XEASY peak list file
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Peak lists follow the format used by the program XEASY (Bartels et al., 1995). The program CYANA can handle two-dimensional homonuclear and three-dimensional heteronuclear peak lists. A peak list file starts with a line “# Number of dimensions n”, where n is either 2 or 3, possibly followed by additional comment lines starting with “#”. For each peak, there is a data line, possibly followed by a comment line that contains the user-defined comment for the given peak. Each peak data line contains the following data: the peak number, n chemical shifts, the peak color code (integer), the spectrum type (a string; not used by CYANA), the peak volume, the error of the peak volume (not used by CYANA), the integration method code (a character), an integer (not used by CYANA), n atom numbers that identify atoms in the corresponding chemical shift list (a zero atom number indicates a missing assignment), and, possibly, additional data that is not used by CYANA.
# Number of dimensions 2
#FORMAT xeasy3D
0 7.815 7.815 3 U 3.219E+03 0.000E+00 e 0 1584 1584
1 7.816 0.947 3 U 3.357E+02 0.000E+00 e 0 1584 1652
2 7.691 7.690 3 U 6.282E+03 0.000E+00 e 0 211 211
3 7.690 2.260 3 U 2.043E+01 0.000E+00 e 0 211 161
4 7.689 1.445 3 U 1.420E+02 0.000E+00 e 0 211 162
5 7.755 7.754 3 U 6.279E+03 0.000E+00 e 0 586 586
6 7.755 0.289 3 U 7.843E+01 0.000E+00 e 0 586 559
7 8.002 8.001 3 U 4.814E+03 0.000E+00 e 0 1906 1906
8 8.002 0.494 4 U 1.918E+02 0.000E+00 e 0 0 0
9 7.247 7.246 3 U 3.215E+03 0.000E+00 e 0 340 340
10 7.246 3.601 3 U 5.258E+02 0.000E+00 e 0 340 1989
11 7.246 0.949 3 U 5.020E+02 0.000E+00 e 0 340 1957
12 7.247 0.801 3 U 3.604E+02 0.000E+00 e 0 340 517
13 7.245 0.697 4 U 4.323E+02 0.000E+00 e 0 0 0
14 7.246 0.009 4 U 1.021E+02 0.000E+00 e 0 0 0
15 6.936 8.859 4 U 6.433E+01 0.000E+00 e 0 0 0
16 6.937 7.446 4 U 5.876E+01 0.000E+00 e 0 0 0
17 6.936 6.936 3 U 4.477E+03 0.000E+00 e 0 308 308
18 6.936 5.382 3 U 5.182E+02 0.000E+00 e 0 308 303
19 6.935 5.247 3 U 8.735E+01 0.000E+00 e 0 308 345
20 6.936 2.913 3 U 5.525E+02 0.000E+00 e 0 308 305
21 6.935 2.372 3 U 8.556E+02 0.000E+00 e 0 308 306
22 6.935 0.497 4 U 3.522E+02 0.000E+00 e 0 0 0
23 6.935 0.045 3 U 2.866E+01 0.000E+00 e 0 308 184
24 6.936 6.730 3 U 1.295E+03 0.000E+00 e 0 308 309
25 6.936 3.904 3 U 3.153E+02 0.000E+00 e 0 308 199
26 6.936 1.284 3 U 5.703E+02 0.000E+00 e 0 308 677
27 6.936 0.206 3 U 3.860E+01 0.000E+00 e 0 308 183
28 7.264 7.263 3 U 7.105E+02 0.000E+00 e 0 636 636
29 7.266 6.483 3 U 7.523E+02 0.000E+00 e 0 636 638
30 6.847 9.161 4 U 4.007E+02 0.000E+00 e 0 0 0
31 6.848 6.845 3 U 4.634E+03 0.000E+00 e 0 1277 1277
32 6.849 4.802 3 U 3.053E+02 0.000E+00 e 0 1277 1440
33 6.847 3.630 3 U 6.059E+01 0.000E+00 e 0 1277 1187
34 6.848 3.584 3 U 9.452E+01 0.000E+00 e 0 1277 1188
35 6.848 2.597 3 U 4.801E+02 0.000E+00 e 0 1277 1275
36 6.848 2.461 3 U 6.651E+02 0.000E+00 e 0 1277 1274
37 6.848 0.939 3 U 5.337E+02 0.000E+00 e 0 1277 1146
38 6.851 0.442 3 U 8.183E+01 0.000E+00 e 0 1277 1461
39 6.849 0.219 3 U 2.924E+02 0.000E+00 e 0 1277 1464
40 6.846 5.437 3 U 3.445E+02 0.000E+00 e 0 1277 1272
41 6.844 4.987 3 U 2.670E+01 0.000E+00 e 0 1277 1185
42 7.091 6.956 3 U 4.957E+02 0.000E+00 e 0 847 848
43 7.091 1.939 3 U 6.550E+01 0.000E+00 e 0 847 728
44 7.094 0.751 4 U 1.466E+02 0.000E+00 e 0 0 0
45 7.091 0.046 3 U 1.420E+02 0.000E+00 e 0 847 184
46 7.090 9.340 4 U 3.141E+02 0.000E+00 e 0 0 0
47 7.090 9.340 4 U 3.141E+02 0.000E+00 e 0 0 0
48 7.091 6.735 3 U 3.620E+02 0.000E+00 e 0 847 309
49 7.090 5.267 3 U 5.247E+02 0.000E+00 e 0 847 842
50 7.091 4.971 3 U 2.996E+02 0.000E+00 e 0 847 721
51 7.091 2.841 3 U 4.345E+02 0.000E+00 e 0 847 844
52 7.091 2.741 3 U 4.179E+02 0.000E+00 e 0 847 845
53 7.090 1.283 3 U 1.901E+02 0.000E+00 e 0 847 677
54 7.091 0.229 3 U 4.146E+02 0.000E+00 e 0 847 1464
55 7.142 9.475 3 U 3.510E+02 0.000E+00 e 0 1102 1095
56 7.143 7.142 3 U 4.384E+03 0.000E+00 e 0 1102 1102
57 7.142 4.601 3 U 1.988E+02 0.000E+00 e 0 1102 1097
58 7.143 2.955 3 U 5.068E+02 0.000E+00 e 0 1102 1100
59 7.142 2.828 3 U 4.677E+02 0.000E+00 e 0 1102 1099
60 7.142 1.084 3 U 1.099E+02 0.000E+00 e 0 1102 1747
61 7.142 0.872 3 U 7.234E+01 0.000E+00 e 0 1102 925
62 7.142 0.765 3 U 7.948E+01 0.000E+00 e 0 1102 1343
63 7.141 -0.011 3 U 8.762E+01 0.000E+00 e 0 1102 1728
64 7.144 6.913 3 U 7.974E+02 0.000E+00 e 0 1102 1103
65 6.482 7.266 4 U 5.418E+02 0.000E+00 e 0 0 0
66 6.482 6.480 3 U 6.759E+02 0.000E+00 e 0 644 644
67 7.174 6.907 3 U 2.185E+03 0.000E+00 e 0 1404 1405
68 7.175 6.071 4 U 3.111E+02 0.000E+00 e 0 0 0
69 7.173 4.881 3 U 2.413E+02 0.000E+00 e 0 1404 1399
70 7.174 3.895 3 U 1.910E+02 0.000E+00 e 0 1404 1433
71 7.174 3.029 3 U 3.643E+02 0.000E+00 e 0 1404 1401
72 7.173 2.742 3 U 3.548E+02 0.000E+00 e 0 1404 1402
73 7.174 1.435 3 U 2.068E+02 0.000E+00 e 0 1404 1494
74 7.173 1.339 3 U 7.418E+01 0.000E+00 e 0 1404 1517
75 7.173 0.896 3 U 4.407E+01 0.000E+00 e 0 1404 1498
76 7.173 9.092 3 U 1.565E+02 0.000E+00 e 0 1404 1397
77 6.910 3.106 3 U 1.199E+02 0.000E+00 e 0 1405 1514
78 6.908 3.034 4 U 1.723E+02 0.000E+00 e 0 0 0
79 6.908 1.002 3 U 2.354E+02 0.000E+00 e 0 1405 1521
80 6.906 6.907 3 U 1.275E+04 0.000E+00 e 0 1103 1103
81 6.907 2.745 4 U 2.379E+02 0.000E+00 e 0 0 0
82 6.909 7.157 3 U 2.342E+03 0.000E+00 e 0 1103 1102
83 6.911 6.909 3 U 1.016E+04 0.000E+00 e 0 1103 1103
84 6.910 1.625 4 U 3.622E+02 0.000E+00 e 0 0 0
85 6.911 0.642 3 U 4.540E+01 0.000E+00 e 0 1103 1723
86 6.916 3.828 3 U 1.051E+02 0.000E+00 e 0 1103 1817
87 6.915 1.082 3 U 2.567E+02 0.000E+00 e 0 1103 1747
88 6.916 0.001 3 U 1.317E+02 0.000E+00 e 0 1103 1728
89 6.911 1.878 3 U 4.725E+02 0.000E+00 e 0 1103 1051
90 6.913 0.876 3 U 2.289E+02 0.000E+00 e 0 1103 925
91 6.913 0.744 4 U 1.311E+02 0.000E+00 e 0 0 0
92 6.913 0.270 3 U 4.701E+02 0.000E+00 e 0 1103 1836
93 6.807 6.483 3 U 5.274E+02 0.000E+00 e 0 642 644
94 6.805 6.801 3 U 6.545E+02 0.000E+00 e 0 642 642
95 6.803 6.037 3 U 6.442E+02 0.000E+00 e 0 642 640
96 6.038 6.803 3 U 5.904E+02 0.000E+00 e 0 640 642
97 6.038 6.486 3 U 1.431E+02 0.000E+00 e 0 640 638
98 7.313 10.194 3 U 5.570E+02 0.000E+00 e 0 289 293
99 7.313 7.313 3 U 4.216E+03 0.000E+00 e 0 289 289
100 7.313 5.900 3 U 1.757E+02 0.000E+00 e 0 289 276
101 7.312 3.803 3 U 4.695E+01 0.000E+00 e 0 289 280
102 7.313 2.659 3 U 2.489E+02 0.000E+00 e 0 289 281
103 7.312 1.626 3 U 9.955E+00 0.000E+00 e 0 289 262
104 7.313 1.070 3 U 4.741E+02 0.000E+00 e 0 289 1943
105 6.072 6.907 4 U 4.038E+02 0.000E+00 e 0 0 0
106 6.072 6.070 4 U 3.516E+03 0.000E+00 e 0 0 0
107 6.482 6.800 4 U 2.677E+02 0.000E+00 e 0 0 0
108 6.482 6.483 3 U 1.941E+03 0.000E+00 e 0 638 638
109 6.481 6.035 3 U 3.872E+02 0.000E+00 e 0 638 640
110 6.483 1.069 3 U 3.416E+02 0.000E+00 e 0 638 1943
111 6.483 0.732 3 U 2.841E+02 0.000E+00 e 0 638 1621
112 6.481 -0.149 4 U 3.542E+02 0.000E+00 e 0 0 0
113 6.868 6.877 3 U 4.113E+03 0.000E+00 e 0 1111 1111
114 6.870 1.087 3 U 2.216E+02 0.000E+00 e 0 1111 1835
115 6.869 0.280 3 U 4.591E+02 0.000E+00 e 0 1111 1836
116 6.866 3.825 3 U 4.155E+01 0.000E+00 e 0 1111 1817
117 7.061 10.122 3 U 5.658E+02 0.000E+00 e 0 974 978
118 7.061 7.061 3 U 4.612E+03 0.000E+00 e 0 974 974
119 7.061 3.050 3 U 2.212E+02 0.000E+00 e 0 974 965
120 7.062 2.940 4 U 1.668E+02 0.000E+00 e 0 0 0
121 7.061 2.239 4 U 1.897E+02 0.000E+00 e 0 0 0
122 7.061 0.282 4 U 3.478E+02 0.000E+00 e 0 0 0
123 7.089 8.706 3 U 4.809E+00 0.000E+00 e 0 847 736
124 7.088 4.387 3 U 1.714E+01 0.000E+00 e 0 847 825
125 7.092 2.125 3 U 3.308E+01 0.000E+00 e 0 847 723
126 7.089 1.838 4 U 2.749E+01 0.000E+00 e 0 0 0
127 7.092 2.125 3 U 3.308E+01 0.000E+00 e 0 847 723
128 6.853 7.314 3 U 2.153E+01 0.000E+00 e 0 1277 1438
129 6.848 8.589 3 U 1.201E+01 0.000E+00 e 0 1277 1163
130 6.848 8.927 3 U 1.170E+01 0.000E+00 e 0 1277 1295
131 6.848 9.301 3 U 1.411E+01 0.000E+00 e 0 1277 1450
132 6.849 4.516 3 U 1.642E+01 0.000E+00 e 0 1277 1249
133 6.843 0.734 3 U 1.377E+01 0.000E+00 e 0 1277 1155
134 7.264 6.052 3 U 1.109E+01 0.000E+00 e 0 636 640
135 7.267 6.797 3 U 2.107E+01 0.000E+00 e 0 636 642
136 7.264 8.847 3 U 2.098E+00 0.000E+00 e 0 636 624
137 7.265 9.382 3 U 1.583E+00 0.000E+00 e 0 636 1892
138 7.270 3.068 3 U 1.677E+01 0.000E+00 e 0 636 628
139 7.265 2.677 3 U 2.692E+01 0.000E+00 e 0 636 629
140 7.261 0.574 3 U 1.884E+01 0.000E+00 e 0 636 903
141 7.264 0.091 3 U 8.483E+00 0.000E+00 e 0 636 1877
142 6.482 6.059 3 U 1.920E+01 0.000E+00 e 0 644 640
143 6.486 6.794 3 U 1.645E+01 0.000E+00 e 0 644 642
144 6.486 3.069 3 U 1.224E+01 0.000E+00 e 0 644 628
145 6.480 2.680 3 U 1.766E+01 0.000E+00 e 0 644 629
146 6.482 0.573 3 U 1.741E+01 0.000E+00 e 0 644 903
147 6.477 0.097 3 U 9.482E+00 0.000E+00 e 0 644 1877
148 6.484 0.751 3 U 1.626E+01 0.000E+00 e 0 644 924
149 6.479 1.018 3 U 7.127E+00 0.000E+00 e 0 644 676
150 6.473 8.848 3 U 1.010E+01 0.000E+00 e 0 644 624
151 6.477 8.995 3 U 8.658E+00 0.000E+00 e 0 644 648
152 7.146 8.751 3 U 5.934E+00 0.000E+00 e 0 1102 1119
153 7.134 9.040 3 U 5.219E+00 0.000E+00 e 0 1102 919
154 7.140 5.163 3 U 1.186E+01 0.000E+00 e 0 1102 1078
155 7.144 2.032 3 U 1.791E+01 0.000E+00 e 0 1102 888
156 7.141 1.396 4 U 5.598E+00 0.000E+00 e 0 0 0
157 7.144 1.723 3 U 1.163E+01 0.000E+00 e 0 1102 923
158 7.143 1.602 3 U 9.664E+00 0.000E+00 e 0 1102 1052
159 7.141 0.435 3 U 2.077E+01 0.000E+00 e 0 1102 892
160 7.140 0.266 3 U 1.078E+01 0.000E+00 e 0 1102 1836
161 6.916 9.068 3 U 1.349E+01 0.000E+00 e 0 1103 919
162 6.910 9.212 3 U 8.000E+00 0.000E+00 e 0 1103 1047
163 6.905 9.452 3 U 6.982E+00 0.000E+00 e 0 1103 1095
164 6.037 6.038 3 U 4.364E+02 0.000E+00 e 0 640 640
165 6.032 1.063 3 U 1.101E+01 0.000E+00 e 0 640 1548
166 6.034 0.724 3 U 6.956E+00 0.000E+00 e 0 640 1621
167 6.033 -0.153 3 U 1.972E+01 0.000E+00 e 0 640 1540
168 6.072 7.172 4 U 2.229E+01 0.000E+00 e 0 0 0
169 6.072 6.523 4 U 1.114E+01 0.000E+00 e 0 0 0
170 6.071 2.751 4 U 5.422E+00 0.000E+00 e 0 0 0
171 6.071 2.624 4 U 9.822E+00 0.000E+00 e 0 0 0
172 6.071 1.658 4 U 1.666E+01 0.000E+00 e 0 0 0
173 6.074 1.009 4 U 9.838E+00 0.000E+00 e 0 0 0
174 6.806 7.268 3 U 1.407E+01 0.000E+00 e 0 642 636
175 6.797 1.071 3 U 1.890E+01 0.000E+00 e 0 642 1548
176 6.802 0.720 3 U 2.472E+01 0.000E+00 e 0 642 1621
177 6.809 -0.151 3 U 2.196E+01 0.000E+00 e 0 642 1540
178 7.815 1.685 3 U 8.596E+00 0.000E+00 e 0 1584 1599
179 7.316 6.473 3 U 3.982E+00 0.000E+00 e 0 289 638
180 7.312 4.965 3 U 7.532E+00 0.000E+00 e 0 289 278
181 7.316 1.423 3 U 4.542E+00 0.000E+00 e 0 289 242
182 7.312 0.838 3 U 1.624E+01 0.000E+00 e 0 289 261
183 7.312 -0.025 3 U 9.660E-01 0.000E+00 e 0 289 238
184 7.313 -0.155 3 U 4.639E+00 0.000E+00 e 0 289 1540
185 6.479 7.294 3 U 6.996E+00 0.000E+00 e 0 638 636
186 6.485 2.774 3 U 9.179E+00 0.000E+00 e 0 638 1942
187 6.475 1.315 3 U 6.508E+00 0.000E+00 e 0 638 1620
188 6.474 1.584 3 U 7.357E+00 0.000E+00 e 0 638 1616
189 6.485 -0.451 3 U 8.499E+00 0.000E+00 e 0 638 1879
190 7.064 8.565 3 U 1.767E+00 0.000E+00 e 0 974 961
191 7.057 7.486 3 U 7.493E+00 0.000E+00 e 0 974 981
192 7.061 1.695 3 U 4.546E+00 0.000E+00 e 0 974 1056
193 7.173 7.172 3 U 1.387E+03 0.000E+00 e 0 1404 1404
194 7.175 1.645 4 U 2.304E+01 0.000E+00 e 0 0 0
195 7.174 3.106 3 U 3.833E+01 0.000E+00 e 0 1404 1514
196 7.172 2.061 3 U 1.667E+01 0.000E+00 e 0 1404 1431
197 7.176 1.195 3 U 9.644E+00 0.000E+00 e 0 1404 1522
198 7.176 1.847 3 U 1.339E+01 0.000E+00 e 0 1404 1493
199 7.172 0.641 3 U 1.742E+01 0.000E+00 e 0 1404 1520
200 6.871 4.257 4 U 1.617E+01 0.000E+00 e 0 0 0
201 6.866 0.005 3 U 1.481E+01 0.000E+00 e 0 1111 1728
202 7.690 1.899 3 U 1.132E+01 0.000E+00 e 0 211 165
203 7.691 1.602 3 U 2.143E+01 0.000E+00 e 0 211 166
204 7.754 6.973 3 U 1.520E+00 0.000E+00 e 0 586 585
205 7.762 2.998 3 U 1.056E+00 0.000E+00 e 0 586 578
206 7.753 1.512 3 U 7.429E+00 0.000E+00 e 0 586 557
207 7.754 0.582 3 U 4.303E+00 0.000E+00 e 0 586 558
208 8.002 7.229 3 U 3.160E+00 0.000E+00 e 0 1906 982
209 8.006 7.145 3 U 2.925E+00 0.000E+00 e 0 1906 979
210 8.004 1.546 3 U 3.074E+00 0.000E+00 e 0 1906 1854
211 7.142 8.099 3 U 1.564E+00 0.000E+00 e 0 1102 1076
212 7.136 9.194 3 U 2.118E+00 0.000E+00 e 0 1102 907
213 7.091 7.093 3 U 1.624E+03 0.000E+00 e 0 847 847
214 7.092 2.125 3 U 4.890E+01 0.000E+00 e 0 847 723
215 7.092 2.125 3 U 4.890E+01 0.000E+00 e 0 847 723
216 7.093 0.944 3 U 1.913E+01 0.000E+00 e 0 847 1146
217 7.087 0.467 3 U 1.047E+01 0.000E+00 e 0 847 1461
218 6.908 4.878 3 U 1.105E+01 0.000E+00 e 0 1405 1399
219 6.906 6.071 4 U 1.523E+02 0.000E+00 e 0 0 0
220 6.907 9.086 3 U 2.001E+01 0.000E+00 e 0 1103 919
221 6.916 3.873 3 U 2.186E+01 0.000E+00 e 0 1405 1433
222 6.040 7.264 3 U 1.659E+01 0.000E+00 e 0 640 636
223 6.035 2.791 3 U 4.677E+00 0.000E+00 e 0 640 1942
224 6.934 9.114 3 U 1.108E+01 0.000E+00 e 0 308 671
225 7.262 7.801 3 U 4.513E+00 0.000E+00 e 0 636 1911
226 6.847 0.664 4 U 1.379E+01 0.000E+00 e 0 0 0
227 7.138 0.677 4 U 1.863E+01 0.000E+00 e 0 0 0
228 7.174 2.633 3 U 1.585E+01 0.000E+00 e 0 1404 1574
229 6.904 2.629 3 U 1.926E+01 0.000E+00 e 0 1405 1574
230 6.908 1.444 3 U 4.346E+01 0.000E+00 e 0 1405 1494
231 7.174 1.001 3 U 1.009E+02 0.000E+00 e 0 1404 1521
232 6.911 8.061 3 U 5.237E+00 0.000E+00 e 0 1103 1076
233 6.870 7.142 3 U 5.389E+01 0.000E+00 e 0 1111 1102
234 7.265 3.654 3 U 1.748E+01 0.000E+00 e 0 1090 911
235 7.264 3.469 3 U 1.612E+01 0.000E+00 e 0 1090 405
236 7.268 2.250 3 U 1.903E+01 0.000E+00 e 0 1090 464
237 7.266 1.696 4 U 7.261E+01 0.000E+00 e 0 0 0
238 7.266 0.876 3 U 2.042E+02 0.000E+00 e 0 1090 466
239 7.267 7.266 3 U 1.145E+03 0.000E+00 e 0 1090 1090
240 7.266 7.612 4 U 2.554E+01 0.000E+00 e 0 0 0
241 7.258 7.508 3 U 6.903E+02 0.000E+00 e 0 982 981
242 7.258 7.258 3 U 3.832E+03 0.000E+00 e 0 982 982
243 7.258 1.550 3 U 2.098E+02 0.000E+00 e 0 982 1854
244 7.257 0.480 3 U 2.081E+02 0.000E+00 e 0 982 1855
245 6.388 7.344 3 U 2.938E+02 0.000E+00 e 0 297 296
246 6.389 6.570 3 U 4.448E+02 0.000E+00 e 0 297 294
247 6.388 6.388 3 U 1.682E+03 0.000E+00 e 0 297 297
248 6.388 4.396 3 U 2.963E+02 0.000E+00 e 0 297 1474
249 6.389 1.637 3 U 7.405E+01 0.000E+00 e 0 297 1454
250 6.389 0.738 3 U 2.679E+02 0.000E+00 e 0 297 1455
251 6.387 0.497 3 U 5.022E+01 0.000E+00 e 0 297 182
252 7.159 7.907 3 U 3.414E+02 0.000E+00 e 0 979 975
253 7.158 5.103 4 U 8.274E+01 0.000E+00 e 0 0 0
254 7.154 1.546 3 U 2.642E+01 0.000E+00 e 0 979 1854
255 7.149 0.488 3 U 3.931E+00 0.000E+00 e 0 1905 1855
256 7.150 4.116 3 U 1.429E+01 0.000E+00 e 0 1905 606
257 7.477 7.475 3 U 1.806E+03 0.000E+00 e 0 290 290
258 7.477 2.354 3 U 3.476E+02 0.000E+00 e 0 290 675
259 7.476 0.996 3 U 4.415E+01 0.000E+00 e 0 290 676
260 7.146 7.147 3 U 6.571E+03 0.000E+00 e 0 1905 1905
261 7.146 3.308 3 U 1.696E+01 0.000E+00 e 0 1905 1896
262 7.148 3.180 3 U 1.356E+00 0.000E+00 e 0 1905 1897
263 6.991 2.513 3 U 1.290E+01 0.000E+00 e 0 1089 1081
264 6.991 8.070 3 U 2.576E+01 0.000E+00 e 0 1089 1076
265 6.990 6.989 3 U 4.164E+03 0.000E+00 e 0 1089 1089
266 6.990 2.712 3 U 2.134E+02 0.000E+00 e 0 1089 1080
267 7.905 10.114 3 U 8.256E+01 0.000E+00 e 0 975 603
268 7.906 7.906 3 U 2.547E+03 0.000E+00 e 0 975 975
269 7.906 7.156 3 U 4.020E+02 0.000E+00 e 0 975 979
270 7.906 4.771 3 U 1.169E+02 0.000E+00 e 0 975 963
271 7.905 2.945 3 U 1.701E+02 0.000E+00 e 0 975 966
272 7.905 0.261 3 U 1.072E+02 0.000E+00 e 0 975 1837
273 6.569 6.567 3 U 1.495E+03 0.000E+00 e 0 294 294
274 6.570 6.390 3 U 3.262E+02 0.000E+00 e 0 294 297
275 6.571 2.350 3 U 1.204E+01 0.000E+00 e 0 294 675
276 6.570 0.993 3 U 7.230E+01 0.000E+00 e 0 294 676
277 6.572 0.739 3 U 1.219E+01 0.000E+00 e 0 294 1455
278 6.572 0.494 3 U 1.109E+02 0.000E+00 e 0 294 182
279 6.948 6.948 3 U 4.970E+03 0.000E+00 e 0 585 585
280 6.948 2.999 3 U 1.785E+02 0.000E+00 e 0 585 578
281 6.947 1.510 3 U 1.432E+01 0.000E+00 e 0 585 557
282 6.526 6.527 3 U 2.429E+03 0.000E+00 e 0 1583 1583
283 6.527 0.634 4 U 9.263E+01 0.000E+00 e 0 0 0
284 6.525 1.703 3 U 2.708E+00 0.000E+00 e 0 1583 1599
285 6.956 7.091 3 U 1.263E+03 0.000E+00 e 0 848 847
286 6.956 6.956 3 U 8.616E+03 0.000E+00 e 0 848 848
287 6.956 2.120 3 U 7.924E+01 0.000E+00 e 0 848 723
288 6.956 1.943 3 U 1.479E+01 0.000E+00 e 0 848 728
289 6.956 0.225 3 U 1.269E+01 0.000E+00 e 0 848 183
290 6.956 0.047 3 U 1.714E+02 0.000E+00 e 0 848 184
291 6.752 3.023 3 U 1.310E+01 0.000E+00 e 0 210 201
292 6.835 6.838 3 U 2.470E+03 0.000E+00 e 0 1278 1278
293 6.836 4.809 3 U 3.244E+02 0.000E+00 e 0 1278 1440
294 6.836 3.642 3 U 7.799E+01 0.000E+00 e 0 1278 1187
295 6.836 2.600 3 U 2.651E+01 0.000E+00 e 0 1278 1275
296 6.835 2.456 3 U 3.209E+01 0.000E+00 e 0 1278 1274
297 6.834 0.940 3 U 4.314E+01 0.000E+00 e 0 1278 1146
298 6.835 0.225 3 U 1.040E+02 0.000E+00 e 0 1278 1464
299 6.741 6.740 3 U 4.943E+03 0.000E+00 e 0 210 210
300 6.734 3.902 3 U 1.388E+02 0.000E+00 e 0 309 199
301 6.735 2.891 3 U 6.863E+01 0.000E+00 e 0 210 202
302 6.733 2.363 3 U 1.214E+01 0.000E+00 e 0 309 306
303 6.731 1.283 3 U 2.858E+02 0.000E+00 e 0 309 677
304 6.732 0.047 3 U 5.574E+01 0.000E+00 e 0 309 184
305 6.730 6.938 3 U 8.336E+02 0.000E+00 e 0 309 308
306 6.730 5.248 3 U 1.927E+01 0.000E+00 e 0 309 345
307 6.730 3.468 3 U 2.873E+01 0.000E+00 e 0 309 348
308 7.268 9.107 3 U 1.243E+01 0.000E+00 e 0 339 671
309 7.267 8.858 3 U 6.794E+01 0.000E+00 e 0 339 326
310 7.268 7.267 3 U 2.095E+03 0.000E+00 e 0 339 339
311 7.268 1.636 3 U 5.592E+02 0.000E+00 e 0 339 653
312 7.511 10.121 3 U 2.957E+02 0.000E+00 e 0 981 978
313 7.511 7.511 3 U 4.670E+03 0.000E+00 e 0 981 981
314 7.511 7.261 3 U 9.319E+02 0.000E+00 e 0 981 982
315 7.347 10.193 3 U 2.185E+02 0.000E+00 e 0 296 293
316 7.348 7.346 3 U 3.016E+03 0.000E+00 e 0 296 296
317 7.347 6.389 3 U 4.071E+02 0.000E+00 e 0 296 297
318 7.347 4.396 3 U 5.128E+02 0.000E+00 e 0 296 1474
319 7.348 2.440 3 U 1.234E+02 0.000E+00 e 0 296 1476
320 7.347 1.544 3 U 5.269E+01 0.000E+00 e 0 296 1539
321 6.957 4.967 3 U 1.136E+01 0.000E+00 e 0 848 721
322 6.957 5.267 3 U 8.758E+00 0.000E+00 e 0 848 842
323 6.959 1.280 3 U 1.250E+01 0.000E+00 e 0 848 178
324 6.957 1.822 3 U 1.684E+01 0.000E+00 e 0 848 724
325 6.958 0.499 3 U 6.899E+00 0.000E+00 e 0 848 182
326 6.959 0.744 3 U 5.763E+00 0.000E+00 e 0 848 1155
327 6.957 2.741 3 U 1.601E+01 0.000E+00 e 0 848 845
328 6.956 2.837 3 U 1.490E+01 0.000E+00 e 0 848 844
329 6.953 9.334 3 U 4.310E+00 0.000E+00 e 0 848 840
330 6.735 8.084 3 U 7.532E+00 0.000E+00 e 0 309 719
331 6.735 7.434 3 U 1.634E+00 0.000E+00 e 0 210 197
332 6.731 7.078 3 U 6.509E+01 0.000E+00 e 0 309 847
333 6.731 5.388 3 U 1.426E+01 0.000E+00 e 0 309 303
334 6.730 5.114 3 U 9.184E+00 0.000E+00 e 0 309 692
335 6.739 3.016 3 U 3.086E+01 0.000E+00 e 0 210 201
336 6.733 2.133 3 U 1.684E+01 0.000E+00 e 0 309 723
337 6.741 1.943 3 U 5.562E+00 0.000E+00 e 0 309 728
338 6.730 0.502 3 U 1.854E+01 0.000E+00 e 0 309 182
339 6.731 0.208 3 U 2.250E+01 0.000E+00 e 0 309 183
340 6.835 9.165 3 U 1.681E+01 0.000E+00 e 0 1278 1270
341 6.836 9.302 3 U 1.493E+01 0.000E+00 e 0 1278 1450
342 6.836 5.438 3 U 1.311E+01 0.000E+00 e 0 1278 1272
343 6.836 4.958 3 U 5.439E+00 0.000E+00 e 0 1278 1185
344 6.837 4.043 3 U 6.490E+00 0.000E+00 e 0 1278 1442
345 6.833 3.935 3 U 5.263E+00 0.000E+00 e 0 1278 1443
346 6.836 3.563 3 U 5.335E+01 0.000E+00 e 0 1278 1188
347 6.836 0.448 3 U 2.138E+01 0.000E+00 e 0 1278 1461
348 6.833 0.753 3 U 2.376E+00 0.000E+00 e 0 1278 1155
349 6.947 0.586 3 U 7.947E+00 0.000E+00 e 0 585 558
350 6.947 0.291 3 U 1.333E+01 0.000E+00 e 0 585 559
351 6.946 8.381 3 U 9.780E+00 0.000E+00 e 0 585 572
352 7.478 6.929 3 U 2.513E+00 0.000E+00 e 0 290 308
353 7.478 6.567 3 U 1.271E+01 0.000E+00 e 0 290 294
354 7.476 9.109 3 U 1.512E+01 0.000E+00 e 0 290 671
355 7.476 5.387 3 U 1.335E+01 0.000E+00 e 0 290 303
356 7.474 3.802 3 U 1.532E+01 0.000E+00 e 0 290 280
357 7.472 2.916 3 U 6.986E+00 0.000E+00 e 0 290 305
358 7.476 1.290 3 U 1.295E+01 0.000E+00 e 0 290 677
359 6.390 7.480 3 U 1.216E+01 0.000E+00 e 0 297 290
360 6.389 3.552 3 U 1.276E+01 0.000E+00 e 0 297 1484
361 6.387 2.439 3 U 1.415E+01 0.000E+00 e 0 297 1476
362 6.388 2.329 3 U 2.668E+01 0.000E+00 e 0 297 675
363 6.395 2.029 3 U 5.204E+00 0.000E+00 e 0 297 1477
364 6.392 1.398 3 U 1.610E+01 0.000E+00 e 0 297 242
365 6.392 1.011 3 U 2.121E+01 0.000E+00 e 0 297 676
366 6.387 -0.022 3 U 8.374E+00 0.000E+00 e 0 297 238
367 7.511 5.106 4 U 5.756E+00 0.000E+00 e 0 0 0
368 7.512 1.548 3 U 5.277E+00 0.000E+00 e 0 981 1854
369 7.513 0.975 3 U 6.105E+00 0.000E+00 e 0 981 1833
370 7.510 0.267 3 U 1.162E+00 0.000E+00 e 0 981 1836
371 7.511 0.480 3 U 1.549E+01 0.000E+00 e 0 981 1855
372 6.575 7.479 3 U 6.439E+00 0.000E+00 e 0 294 290
373 6.566 7.336 3 U 1.617E+00 0.000E+00 e 0 294 296
374 6.563 4.387 3 U 1.660E+00 0.000E+00 e 0 294 1474
375 6.573 1.286 3 U 1.945E+01 0.000E+00 e 0 294 677
376 7.346 8.128 3 U 1.398E+00 0.000E+00 e 0 296 1535
377 7.351 6.568 3 U 1.136E+01 0.000E+00 e 0 296 294
378 7.345 2.019 3 U 2.024E+01 0.000E+00 e 0 296 1477
379 7.348 1.398 3 U 1.985E+01 0.000E+00 e 0 296 242
380 7.345 1.072 3 U 8.581E+00 0.000E+00 e 0 296 1548
381 7.345 0.742 3 U 1.621E+01 0.000E+00 e 0 296 237
382 7.349 0.497 3 U 3.427E+00 0.000E+00 e 0 296 182
383 7.347 1.641 3 U 1.507E+01 0.000E+00 e 0 296 1481
384 7.348 2.320 3 U 1.691E+01 0.000E+00 e 0 296 1480
385 7.348 -0.028 3 U 1.977E+01 0.000E+00 e 0 296 238
386 7.348 -0.149 3 U 1.621E+01 0.000E+00 e 0 296 1540
387 6.946 8.660 3 U 1.561E+00 0.000E+00 e 0 585 553
388 6.948 7.724 3 U 1.311E+00 0.000E+00 e 0 585 586
389 6.527 6.919 3 U 9.397E+00 0.000E+00 e 0 1583 1405
390 6.527 8.019 3 U 8.973E+00 0.000E+00 e 0 1583 1589
391 6.529 7.565 3 U 5.690E-01 0.000E+00 e 0 1583 1570
392 6.536 4.079 3 U 4.183E+00 0.000E+00 e 0 1583 1572
393 6.525 3.448 3 U 1.172E+01 0.000E+00 e 0 1583 1591
394 6.525 2.757 3 U 1.893E+01 0.000E+00 e 0 1583 1575
395 6.528 2.626 3 U 6.870E+00 0.000E+00 e 0 1583 1574
396 6.534 3.131 3 U 1.188E+00 0.000E+00 e 0 1583 1514
397 6.533 0.991 3 U 1.482E+01 0.000E+00 e 0 1583 1521
398 6.528 0.380 3 U 7.406E+00 0.000E+00 e 0 1583 1598
399 7.157 7.910 3 U 1.729E+01 0.000E+00 e 0 1905 975
400 7.147 9.401 3 U 3.992E+00 0.000E+00 e 0 1905 1892
401 7.151 10.125 3 U 3.459E+00 0.000E+00 e 0 1905 603
402 7.156 5.100 4 U 1.096E+01 0.000E+00 e 0 0 0
403 7.147 4.970 3 U 3.011E+00 0.000E+00 e 0 1905 1894
404 7.152 0.253 3 U 3.046E+00 0.000E+00 e 0 1905 1837
405 7.268 5.384 3 U 2.087E+01 0.000E+00 e 0 339 303
406 7.266 4.964 3 U 2.643E+01 0.000E+00 e 0 339 278
407 7.267 4.865 3 U 1.357E+01 0.000E+00 e 0 339 650
408 7.268 4.362 3 U 8.267E+00 0.000E+00 e 0 339 328
409 7.267 3.290 3 U 1.331E+01 0.000E+00 e 0 339 330
410 7.265 2.696 3 U 1.084E+01 0.000E+00 e 0 339 1992
411 7.268 2.458 3 U 1.954E+01 0.000E+00 e 0 339 331
412 7.268 2.458 3 U 1.954E+01 0.000E+00 e 0 339 331
413 7.268 2.458 3 U 1.954E+01 0.000E+00 e 0 339 331
414 7.269 0.010 3 U 2.325E+01 0.000E+00 e 0 339 656
415 7.267 0.585 3 U 3.213E+01 0.000E+00 e 0 339 657
416 7.278 0.940 3 U 4.571E+00 0.000E+00 e 0 339 1956
417 6.732 6.722 3 U 2.494E+03 0.000E+00 e 0 210 210
418 7.154 7.155 3 U 1.485E+03 0.000E+00 e 0 979 979
419 7.158 4.115 3 U 2.252E+01 0.000E+00 e 0 979 606
420 7.158 3.511 3 U 6.074E+00 0.000E+00 e 0 979 596
421 7.158 3.301 3 U 4.074E+00 0.000E+00 e 0 979 1896
422 7.155 2.927 3 U 4.911E+00 0.000E+00 e 0 979 966
423 7.162 0.258 3 U 1.622E+01 0.000E+00 e 0 979 1837
424 7.162 0.987 3 U 7.410E+00 0.000E+00 e 0 979 1833
425 7.159 7.500 3 U 1.293E+01 0.000E+00 e 0 979 981
426 7.158 10.115 3 U 9.608E+00 0.000E+00 e 0 979 603
427 7.258 7.913 3 U 1.137E+01 0.000E+00 e 0 982 975
428 7.253 10.113 3 U 1.794E+00 0.000E+00 e 0 982 978
429 7.258 5.106 4 U 2.680E+01 0.000E+00 e 0 0 0
430 7.260 0.982 3 U 8.410E+00 0.000E+00 e 0 982 1833
431 7.262 0.263 3 U 3.990E+00 0.000E+00 e 0 982 1837
432 7.906 5.099 4 U 9.988E+00 0.000E+00 e 0 0 0
433 7.904 4.116 3 U 2.205E+01 0.000E+00 e 0 975 606
434 7.908 3.983 3 U 2.074E+01 0.000E+00 e 0 975 593
435 7.905 3.503 3 U 1.168E+01 0.000E+00 e 0 975 596
436 7.905 3.036 3 U 3.180E+01 0.000E+00 e 0 975 965
437 7.905 0.880 3 U 2.947E+01 0.000E+00 e 0 975 925
438 7.907 0.742 3 U 8.910E+00 0.000E+00 e 0 975 924
439 7.909 0.477 3 U 2.817E+00 0.000E+00 e 0 975 1855
# Number of dimensions 3
#FORMAT xeasy3D
#INAME 1 HC
#INAME 2 H
#INAME 3 C
#CYANAFORMAT HhC
0 7.815 7.815 136.593 3 U 3.219E+03 0.000E+00 e 0 1584 1584 1581
1 7.816 0.947 136.606 3 U 3.357E+02 0.000E+00 e 0 1584 1652 1581
2 7.691 7.690 136.552 3 U 6.282E+03 0.000E+00 e 0 211 211 208
3 7.690 2.260 136.538 3 U 2.043E+01 0.000E+00 e 0 211 161 208
4 7.689 1.445 136.551 3 U 1.420E+02 0.000E+00 e 0 211 162 208
5 7.755 7.754 136.102 3 U 6.279E+03 0.000E+00 e 0 586 586 583
6 7.755 0.289 136.106 3 U 7.843E+01 0.000E+00 e 0 586 559 583
7 8.002 8.001 135.730 3 U 4.814E+03 0.000E+00 e 0 1906 1906 1903
8 8.002 0.494 135.726 4 U 1.918E+02 0.000E+00 e 0 0 0 0
9 7.247 7.246 134.222 3 U 3.215E+03 0.000E+00 e 0 340 340 337
10 7.246 3.601 134.199 3 U 5.258E+02 0.000E+00 e 0 340 1989 337
11 7.246 0.949 134.212 3 U 5.020E+02 0.000E+00 e 0 340 1957 337
12 7.247 0.801 134.199 3 U 3.604E+02 0.000E+00 e 0 340 517 337
13 7.245 0.697 134.206 4 U 4.323E+02 0.000E+00 e 0 0 0 0
14 7.246 0.009 134.209 4 U 1.021E+02 0.000E+00 e 0 0 0 0
15 6.936 8.859 131.585 4 U 6.433E+01 0.000E+00 e 0 0 0 0
16 6.937 7.446 131.549 4 U 5.876E+01 0.000E+00 e 0 0 0 0
17 6.936 6.936 131.527 3 U 4.477E+03 0.000E+00 e 0 308 308 312
18 6.936 5.382 131.529 3 U 5.182E+02 0.000E+00 e 0 308 303 312
19 6.935 5.247 131.555 3 U 8.735E+01 0.000E+00 e 0 308 345 312
20 6.936 2.913 131.530 3 U 5.525E+02 0.000E+00 e 0 308 305 312
21 6.935 2.372 131.528 3 U 8.556E+02 0.000E+00 e 0 308 306 312
22 6.935 0.497 131.535 4 U 3.522E+02 0.000E+00 e 0 0 0 0
23 6.935 0.045 131.547 3 U 2.866E+01 0.000E+00 e 0 308 184 312
24 6.936 6.730 131.523 3 U 1.295E+03 0.000E+00 e 0 308 309 312
25 6.936 3.904 131.524 3 U 3.153E+02 0.000E+00 e 0 308 199 312
26 6.936 1.284 131.519 3 U 5.703E+02 0.000E+00 e 0 308 677 312
27 6.936 0.206 131.486 3 U 3.860E+01 0.000E+00 e 0 308 183 312
28 7.264 7.263 131.269 3 U 7.105E+02 0.000E+00 e 0 636 636 635
29 7.266 6.483 131.248 3 U 7.523E+02 0.000E+00 e 0 636 638 635
30 6.847 9.161 130.669 4 U 4.007E+02 0.000E+00 e 0 0 0 0
31 6.848 6.845 130.678 3 U 4.634E+03 0.000E+00 e 0 1277 1277 1281
32 6.849 4.802 130.662 3 U 3.053E+02 0.000E+00 e 0 1277 1440 1281
33 6.847 3.630 130.692 3 U 6.059E+01 0.000E+00 e 0 1277 1187 1281
34 6.848 3.584 130.674 3 U 9.452E+01 0.000E+00 e 0 1277 1188 1281
35 6.848 2.597 130.663 3 U 4.801E+02 0.000E+00 e 0 1277 1275 1281
36 6.848 2.461 130.666 3 U 6.651E+02 0.000E+00 e 0 1277 1274 1281
37 6.848 0.939 130.670 3 U 5.337E+02 0.000E+00 e 0 1277 1146 1281
38 6.851 0.442 130.632 3 U 8.183E+01 0.000E+00 e 0 1277 1461 1281
39 6.849 0.219 130.672 3 U 2.924E+02 0.000E+00 e 0 1277 1464 1281
40 6.846 5.437 130.668 3 U 3.445E+02 0.000E+00 e 0 1277 1272 1281
41 6.844 4.987 130.640 3 U 2.670E+01 0.000E+00 e 0 1277 1185 1281
42 7.091 6.956 130.385 3 U 4.957E+02 0.000E+00 e 0 847 848 851
43 7.091 1.939 130.352 3 U 6.550E+01 0.000E+00 e 0 847 728 851
44 7.094 0.751 130.364 4 U 1.466E+02 0.000E+00 e 0 0 0 0
45 7.091 0.046 130.390 3 U 1.420E+02 0.000E+00 e 0 847 184 851
46 7.090 9.340 130.394 4 U 3.141E+02 0.000E+00 e 0 0 0 0
47 7.090 9.340 130.394 4 U 3.141E+02 0.000E+00 e 0 0 0 0
48 7.091 6.735 130.399 3 U 3.620E+02 0.000E+00 e 0 847 309 851
49 7.090 5.267 130.387 3 U 5.247E+02 0.000E+00 e 0 847 842 851
50 7.091 4.971 130.400 3 U 2.996E+02 0.000E+00 e 0 847 721 851
51 7.091 2.841 130.382 3 U 4.345E+02 0.000E+00 e 0 847 844 851
52 7.091 2.741 130.380 3 U 4.179E+02 0.000E+00 e 0 847 845 851
53 7.090 1.283 130.402 3 U 1.901E+02 0.000E+00 e 0 847 677 851
54 7.091 0.229 130.392 3 U 4.146E+02 0.000E+00 e 0 847 1464 851
55 7.142 9.475 130.036 3 U 3.510E+02 0.000E+00 e 0 1102 1095 1106
56 7.143 7.142 130.016 3 U 4.384E+03 0.000E+00 e 0 1102 1102 1106
57 7.142 4.601 130.019 3 U 1.988E+02 0.000E+00 e 0 1102 1097 1106
58 7.143 2.955 130.028 3 U 5.068E+02 0.000E+00 e 0 1102 1100 1106
59 7.142 2.828 130.036 3 U 4.677E+02 0.000E+00 e 0 1102 1099 1106
60 7.142 1.084 129.998 3 U 1.099E+02 0.000E+00 e 0 1102 1747 1106
61 7.142 0.872 130.005 3 U 7.234E+01 0.000E+00 e 0 1102 925 1106
62 7.142 0.765 130.043 3 U 7.948E+01 0.000E+00 e 0 1102 1343 1106
63 7.141 -0.011 130.019 3 U 8.762E+01 0.000E+00 e 0 1102 1728 1106
64 7.144 6.913 129.944 3 U 7.974E+02 0.000E+00 e 0 1102 1103 1106
65 6.482 7.266 129.244 4 U 5.418E+02 0.000E+00 e 0 0 0 0
66 6.482 6.480 129.259 3 U 6.759E+02 0.000E+00 e 0 644 644 643
67 7.174 6.907 129.198 3 U 2.185E+03 0.000E+00 e 0 1404 1405 1408
68 7.175 6.071 129.160 4 U 3.111E+02 0.000E+00 e 0 0 0 0
69 7.173 4.881 129.164 3 U 2.413E+02 0.000E+00 e 0 1404 1399 1408
70 7.174 3.895 129.176 3 U 1.910E+02 0.000E+00 e 0 1404 1433 1408
71 7.174 3.029 129.181 3 U 3.643E+02 0.000E+00 e 0 1404 1401 1408
72 7.173 2.742 129.176 3 U 3.548E+02 0.000E+00 e 0 1404 1402 1408
73 7.174 1.435 129.171 3 U 2.068E+02 0.000E+00 e 0 1404 1494 1408
74 7.173 1.339 129.205 3 U 7.418E+01 0.000E+00 e 0 1404 1517 1408
75 7.173 0.896 129.182 3 U 4.407E+01 0.000E+00 e 0 1404 1498 1408
76 7.173 9.092 129.175 3 U 1.565E+02 0.000E+00 e 0 1404 1397 1408
77 6.910 3.106 129.160 3 U 1.199E+02 0.000E+00 e 0 1405 1514 1410
78 6.908 3.034 129.060 4 U 1.723E+02 0.000E+00 e 0 0 0 0
79 6.908 1.002 129.135 3 U 2.354E+02 0.000E+00 e 0 1405 1521 1410
80 6.906 6.907 129.175 3 U 1.275E+04 0.000E+00 e 0 1103 1103 1108
81 6.907 2.745 129.147 4 U 2.379E+02 0.000E+00 e 0 0 0 0
82 6.909 7.157 128.955 3 U 2.342E+03 0.000E+00 e 0 1103 1102 1108
83 6.911 6.909 128.829 3 U 1.016E+04 0.000E+00 e 0 1103 1103 1108
84 6.910 1.625 128.775 4 U 3.622E+02 0.000E+00 e 0 0 0 0
85 6.911 0.642 128.851 3 U 4.540E+01 0.000E+00 e 0 1103 1723 1108
86 6.916 3.828 128.701 3 U 1.051E+02 0.000E+00 e 0 1103 1817 1108
87 6.915 1.082 128.658 3 U 2.567E+02 0.000E+00 e 0 1103 1747 1108
88 6.916 0.001 128.642 3 U 1.317E+02 0.000E+00 e 0 1103 1728 1108
89 6.911 1.878 128.662 3 U 4.725E+02 0.000E+00 e 0 1103 1051 1108
90 6.913 0.876 128.683 3 U 2.289E+02 0.000E+00 e 0 1103 925 1108
91 6.913 0.744 128.683 4 U 1.311E+02 0.000E+00 e 0 0 0 0
92 6.913 0.270 128.624 3 U 4.701E+02 0.000E+00 e 0 1103 1836 1108
93 6.807 6.483 128.041 3 U 5.274E+02 0.000E+00 e 0 642 644 641
94 6.805 6.801 128.061 3 U 6.545E+02 0.000E+00 e 0 642 642 641
95 6.803 6.037 128.066 3 U 6.442E+02 0.000E+00 e 0 642 640 641
96 6.038 6.803 127.873 3 U 5.904E+02 0.000E+00 e 0 640 642 639
97 6.038 6.486 127.878 3 U 1.431E+02 0.000E+00 e 0 640 638 639
98 7.313 10.194 127.603 3 U 5.570E+02 0.000E+00 e 0 289 293 284
99 7.313 7.313 127.583 3 U 4.216E+03 0.000E+00 e 0 289 289 284
100 7.313 5.900 127.582 3 U 1.757E+02 0.000E+00 e 0 289 276 284
101 7.312 3.803 127.579 3 U 4.695E+01 0.000E+00 e 0 289 280 284
102 7.313 2.659 127.583 3 U 2.489E+02 0.000E+00 e 0 289 281 284
103 7.312 1.626 127.587 3 U 9.955E+00 0.000E+00 e 0 289 262 284
104 7.313 1.070 127.583 3 U 4.741E+02 0.000E+00 e 0 289 1943 284
105 6.072 6.907 127.430 4 U 4.038E+02 0.000E+00 e 0 0 0 0
106 6.072 6.070 127.439 4 U 3.516E+03 0.000E+00 e 0 0 0 0
107 6.482 6.800 126.665 4 U 2.677E+02 0.000E+00 e 0 0 0 0
108 6.482 6.483 126.659 3 U 1.941E+03 0.000E+00 e 0 638 638 637
109 6.481 6.035 126.663 3 U 3.872E+02 0.000E+00 e 0 638 640 637
110 6.483 1.069 126.671 3 U 3.416E+02 0.000E+00 e 0 638 1943 637
111 6.483 0.732 126.667 3 U 2.841E+02 0.000E+00 e 0 638 1621 637
112 6.481 -0.149 126.676 4 U 3.542E+02 0.000E+00 e 0 0 0 0
113 6.868 6.877 126.199 3 U 4.113E+03 0.000E+00 e 0 1111 1111 1110
114 6.870 1.087 126.200 3 U 2.216E+02 0.000E+00 e 0 1111 1835 1110
115 6.869 0.280 126.196 3 U 4.591E+02 0.000E+00 e 0 1111 1836 1110
116 6.866 3.825 126.209 3 U 4.155E+01 0.000E+00 e 0 1111 1817 1110
117 7.061 10.122 125.454 3 U 5.658E+02 0.000E+00 e 0 974 978 969
118 7.061 7.061 125.415 3 U 4.612E+03 0.000E+00 e 0 974 974 969
119 7.061 3.050 125.438 3 U 2.212E+02 0.000E+00 e 0 974 965 969
120 7.062 2.940 125.455 4 U 1.668E+02 0.000E+00 e 0 0 0 0
121 7.061 2.239 125.447 4 U 1.897E+02 0.000E+00 e 0 0 0 0
122 7.061 0.282 125.440 4 U 3.478E+02 0.000E+00 e 0 0 0 0
123 7.089 8.706 130.370 3 U 4.809E+00 0.000E+00 e 0 847 736 851
124 7.088 4.387 130.370 3 U 1.714E+01 0.000E+00 e 0 847 825 851
125 7.092 2.125 130.370 3 U 3.308E+01 0.000E+00 e 0 847 723 851
126 7.089 1.838 130.370 4 U 2.749E+01 0.000E+00 e 0 0 0 0
127 7.092 2.125 130.370 3 U 3.308E+01 0.000E+00 e 0 847 723 851
128 6.853 7.314 130.678 3 U 2.153E+01 0.000E+00 e 0 1277 1438 1281
129 6.848 8.589 130.678 3 U 1.201E+01 0.000E+00 e 0 1277 1163 1281
130 6.848 8.927 130.678 3 U 1.170E+01 0.000E+00 e 0 1277 1295 1281
131 6.848 9.301 130.678 3 U 1.411E+01 0.000E+00 e 0 1277 1450 1281
132 6.849 4.516 130.678 3 U 1.642E+01 0.000E+00 e 0 1277 1249 1281
133 6.843 0.734 130.678 3 U 1.377E+01 0.000E+00 e 0 1277 1155 1281
134 7.264 6.052 131.295 3 U 1.109E+01 0.000E+00 e 0 636 640 635
135 7.267 6.797 131.295 3 U 2.107E+01 0.000E+00 e 0 636 642 635
136 7.264 8.847 131.295 3 U 2.098E+00 0.000E+00 e 0 636 624 635
137 7.265 9.382 131.295 3 U 1.583E+00 0.000E+00 e 0 636 1892 635
138 7.270 3.068 131.295 3 U 1.677E+01 0.000E+00 e 0 636 628 635
139 7.265 2.677 131.295 3 U 2.692E+01 0.000E+00 e 0 636 629 635
140 7.261 0.574 131.295 3 U 1.884E+01 0.000E+00 e 0 636 903 635
141 7.264 0.091 131.295 3 U 8.483E+00 0.000E+00 e 0 636 1877 635
142 6.482 6.059 129.290 3 U 1.920E+01 0.000E+00 e 0 644 640 643
143 6.486 6.794 129.290 3 U 1.645E+01 0.000E+00 e 0 644 642 643
144 6.486 3.069 129.290 3 U 1.224E+01 0.000E+00 e 0 644 628 643
145 6.480 2.680 129.290 3 U 1.766E+01 0.000E+00 e 0 644 629 643
146 6.482 0.573 129.290 3 U 1.741E+01 0.000E+00 e 0 644 903 643
147 6.477 0.097 129.290 3 U 9.482E+00 0.000E+00 e 0 644 1877 643
148 6.484 0.751 129.290 3 U 1.626E+01 0.000E+00 e 0 644 924 643
149 6.479 1.018 129.290 3 U 7.127E+00 0.000E+00 e 0 644 676 643
150 6.473 8.848 129.290 3 U 1.010E+01 0.000E+00 e 0 644 624 643
151 6.477 8.995 129.290 3 U 8.658E+00 0.000E+00 e 0 644 648 643
152 7.146 8.751 130.061 3 U 5.934E+00 0.000E+00 e 0 1102 1119 1106
153 7.134 9.040 130.061 3 U 5.219E+00 0.000E+00 e 0 1102 919 1106
154 7.140 5.163 130.061 3 U 1.186E+01 0.000E+00 e 0 1102 1078 1106
155 7.144 2.032 130.061 3 U 1.791E+01 0.000E+00 e 0 1102 888 1106
156 7.141 1.396 130.061 4 U 5.598E+00 0.000E+00 e 0 0 0 0
157 7.144 1.723 130.061 3 U 1.163E+01 0.000E+00 e 0 1102 923 1106
158 7.143 1.602 130.061 3 U 9.664E+00 0.000E+00 e 0 1102 1052 1106
159 7.141 0.435 130.061 3 U 2.077E+01 0.000E+00 e 0 1102 892 1106
160 7.140 0.266 130.061 3 U 1.078E+01 0.000E+00 e 0 1102 1836 1106
161 6.916 9.068 128.673 3 U 1.349E+01 0.000E+00 e 0 1103 919 1108
162 6.910 9.212 128.673 3 U 8.000E+00 0.000E+00 e 0 1103 1047 1108
163 6.905 9.452 128.673 3 U 6.982E+00 0.000E+00 e 0 1103 1095 1108
164 6.037 6.038 127.901 3 U 4.364E+02 0.000E+00 e 0 640 640 639
165 6.032 1.063 127.901 3 U 1.101E+01 0.000E+00 e 0 640 1548 639
166 6.034 0.724 127.901 3 U 6.956E+00 0.000E+00 e 0 640 1621 639
167 6.033 -0.153 127.901 3 U 1.972E+01 0.000E+00 e 0 640 1540 639
168 6.072 7.172 127.438 4 U 2.229E+01 0.000E+00 e 0 0 0 0
169 6.072 6.523 127.438 4 U 1.114E+01 0.000E+00 e 0 0 0 0
170 6.071 2.751 127.438 4 U 5.422E+00 0.000E+00 e 0 0 0 0
171 6.071 2.624 127.438 4 U 9.822E+00 0.000E+00 e 0 0 0 0
172 6.071 1.658 127.438 4 U 1.666E+01 0.000E+00 e 0 0 0 0
173 6.074 1.009 127.438 4 U 9.838E+00 0.000E+00 e 0 0 0 0
174 6.806 7.268 128.055 3 U 1.407E+01 0.000E+00 e 0 642 636 641
175 6.797 1.071 128.055 3 U 1.890E+01 0.000E+00 e 0 642 1548 641
176 6.802 0.720 128.055 3 U 2.472E+01 0.000E+00 e 0 642 1621 641
177 6.809 -0.151 128.055 3 U 2.196E+01 0.000E+00 e 0 642 1540 641
178 7.815 1.685 136.541 3 U 8.596E+00 0.000E+00 e 0 1584 1599 1581
179 7.316 6.473 127.593 3 U 3.982E+00 0.000E+00 e 0 289 638 284
180 7.312 4.965 127.593 3 U 7.532E+00 0.000E+00 e 0 289 278 284
181 7.316 1.423 127.593 3 U 4.542E+00 0.000E+00 e 0 289 242 284
182 7.312 0.838 127.593 3 U 1.624E+01 0.000E+00 e 0 289 261 284
183 7.312 -0.025 127.593 3 U 9.660E-01 0.000E+00 e 0 289 238 284
184 7.313 -0.155 127.593 3 U 4.639E+00 0.000E+00 e 0 289 1540 284
185 6.479 7.294 126.667 3 U 6.996E+00 0.000E+00 e 0 638 636 637
186 6.485 2.774 126.667 3 U 9.179E+00 0.000E+00 e 0 638 1942 637
187 6.475 1.315 126.667 3 U 6.508E+00 0.000E+00 e 0 638 1620 637
188 6.474 1.584 126.667 3 U 7.357E+00 0.000E+00 e 0 638 1616 637
189 6.485 -0.451 126.667 3 U 8.499E+00 0.000E+00 e 0 638 1879 637
190 7.064 8.565 125.433 3 U 1.767E+00 0.000E+00 e 0 974 961 969
191 7.057 7.486 125.433 3 U 7.493E+00 0.000E+00 e 0 974 981 969
192 7.061 1.695 125.433 3 U 4.546E+00 0.000E+00 e 0 974 1056 969
193 7.173 7.172 129.135 3 U 1.387E+03 0.000E+00 e 0 1404 1404 1408
194 7.175 1.645 129.135 4 U 2.304E+01 0.000E+00 e 0 0 0 0
195 7.174 3.106 129.135 3 U 3.833E+01 0.000E+00 e 0 1404 1514 1408
196 7.172 2.061 129.135 3 U 1.667E+01 0.000E+00 e 0 1404 1431 1408
197 7.176 1.195 129.135 3 U 9.644E+00 0.000E+00 e 0 1404 1522 1408
198 7.176 1.847 129.135 3 U 1.339E+01 0.000E+00 e 0 1404 1493 1408
199 7.172 0.641 129.135 3 U 1.742E+01 0.000E+00 e 0 1404 1520 1408
200 6.871 4.257 126.204 4 U 1.617E+01 0.000E+00 e 0 0 0 0
201 6.866 0.005 126.204 3 U 1.481E+01 0.000E+00 e 0 1111 1728 1110
202 7.690 1.899 136.541 3 U 1.132E+01 0.000E+00 e 0 211 165 208
203 7.691 1.602 136.541 3 U 2.143E+01 0.000E+00 e 0 211 166 208
204 7.754 6.973 136.078 3 U 1.520E+00 0.000E+00 e 0 586 585 583
205 7.762 2.998 136.078 3 U 1.056E+00 0.000E+00 e 0 586 578 583
206 7.753 1.512 136.078 3 U 7.429E+00 0.000E+00 e 0 586 557 583
207 7.754 0.582 136.078 3 U 4.303E+00 0.000E+00 e 0 586 558 583
208 8.002 7.229 135.770 3 U 3.160E+00 0.000E+00 e 0 1906 982 1903
209 8.006 7.145 135.770 3 U 2.925E+00 0.000E+00 e 0 1906 979 1903
210 8.004 1.546 135.770 3 U 3.074E+00 0.000E+00 e 0 1906 1854 1903
211 7.142 8.099 130.061 3 U 1.564E+00 0.000E+00 e 0 1102 1076 1106
212 7.136 9.194 130.061 3 U 2.118E+00 0.000E+00 e 0 1102 907 1106
213 7.091 7.093 130.370 3 U 1.624E+03 0.000E+00 e 0 847 847 851
214 7.092 2.125 130.370 3 U 4.890E+01 0.000E+00 e 0 847 723 851
215 7.092 2.125 130.370 3 U 4.890E+01 0.000E+00 e 0 847 723 851
216 7.093 0.944 130.370 3 U 1.913E+01 0.000E+00 e 0 847 1146 851
217 7.087 0.467 130.370 3 U 1.047E+01 0.000E+00 e 0 847 1461 851
218 6.908 4.878 129.135 3 U 1.105E+01 0.000E+00 e 0 1405 1399 1410
219 6.906 6.071 129.135 4 U 1.523E+02 0.000E+00 e 0 0 0 0
220 6.907 9.086 129.135 3 U 2.001E+01 0.000E+00 e 0 1103 919 1108
221 6.916 3.873 129.135 3 U 2.186E+01 0.000E+00 e 0 1405 1433 1410
222 6.040 7.264 127.901 3 U 1.659E+01 0.000E+00 e 0 640 636 639
223 6.035 2.791 127.901 3 U 4.677E+00 0.000E+00 e 0 640 1942 639
224 6.934 9.114 131.604 3 U 1.108E+01 0.000E+00 e 0 308 671 312
225 7.262 7.801 131.295 3 U 4.513E+00 0.000E+00 e 0 636 1911 635
226 6.847 0.664 130.678 4 U 1.379E+01 0.000E+00 e 0 0 0 0
227 7.138 0.677 130.061 4 U 1.863E+01 0.000E+00 e 0 0 0 0
228 7.174 2.633 129.135 3 U 1.585E+01 0.000E+00 e 0 1404 1574 1408
229 6.904 2.629 129.135 3 U 1.926E+01 0.000E+00 e 0 1405 1574 1410
230 6.908 1.444 129.135 3 U 4.346E+01 0.000E+00 e 0 1405 1494 1410
231 7.174 1.001 129.135 3 U 1.009E+02 0.000E+00 e 0 1404 1521 1408
232 6.911 8.061 128.673 3 U 5.237E+00 0.000E+00 e 0 1103 1076 1108
233 6.870 7.142 126.204 3 U 5.389E+01 0.000E+00 e 0 1111 1102 1110
234 7.265 3.654 135.307 3 U 1.748E+01 0.000E+00 e 0 1090 911 1087
235 7.264 3.469 135.307 3 U 1.612E+01 0.000E+00 e 0 1090 405 1087
236 7.268 2.250 135.307 3 U 1.903E+01 0.000E+00 e 0 1090 464 1087
237 7.266 1.696 135.307 4 U 7.261E+01 0.000E+00 e 0 0 0 0
238 7.266 0.876 135.307 3 U 2.042E+02 0.000E+00 e 0 1090 466 1087
239 7.267 7.266 135.307 3 U 1.145E+03 0.000E+00 e 0 1090 1090 1087
240 7.266 7.612 135.307 4 U 2.554E+01 0.000E+00 e 0 0 0 0
241 7.258 7.508 122.237 3 U 6.903E+02 0.000E+00 e 0 982 981 980
242 7.258 7.258 122.241 3 U 3.832E+03 0.000E+00 e 0 982 982 980
243 7.258 1.550 122.228 3 U 2.098E+02 0.000E+00 e 0 982 1854 980
244 7.257 0.480 122.245 3 U 2.081E+02 0.000E+00 e 0 982 1855 980
245 6.388 7.344 120.446 3 U 2.938E+02 0.000E+00 e 0 297 296 295
246 6.389 6.570 120.459 3 U 4.448E+02 0.000E+00 e 0 297 294 295
247 6.388 6.388 120.448 3 U 1.682E+03 0.000E+00 e 0 297 297 295
248 6.388 4.396 120.449 3 U 2.963E+02 0.000E+00 e 0 297 1474 295
249 6.389 1.637 120.452 3 U 7.405E+01 0.000E+00 e 0 297 1454 295
250 6.389 0.738 120.454 3 U 2.679E+02 0.000E+00 e 0 297 1455 295
251 6.387 0.497 120.434 3 U 5.022E+01 0.000E+00 e 0 297 182 295
252 7.159 7.907 119.836 3 U 3.414E+02 0.000E+00 e 0 979 975 976
253 7.158 5.103 119.834 4 U 8.274E+01 0.000E+00 e 0 0 0 0
254 7.154 1.546 119.624 3 U 2.642E+01 0.000E+00 e 0 979 1854 976
255 7.149 0.488 119.407 3 U 3.931E+00 0.000E+00 e 0 1905 1855 1901
256 7.150 4.116 119.226 3 U 1.429E+01 0.000E+00 e 0 1905 606 1901
257 7.477 7.475 119.094 3 U 1.806E+03 0.000E+00 e 0 290 290 286
258 7.477 2.354 119.112 3 U 3.476E+02 0.000E+00 e 0 290 675 286
259 7.476 0.996 119.159 3 U 4.415E+01 0.000E+00 e 0 290 676 286
260 7.146 7.147 119.099 3 U 6.571E+03 0.000E+00 e 0 1905 1905 1901
261 7.146 3.308 119.027 3 U 1.696E+01 0.000E+00 e 0 1905 1896 1901
262 7.148 3.180 119.037 3 U 1.356E+00 0.000E+00 e 0 1905 1897 1901
263 6.991 2.513 118.561 3 U 1.290E+01 0.000E+00 e 0 1089 1081 1085
264 6.991 8.070 118.543 3 U 2.576E+01 0.000E+00 e 0 1089 1076 1085
265 6.990 6.989 118.524 3 U 4.164E+03 0.000E+00 e 0 1089 1089 1085
266 6.990 2.712 118.531 3 U 2.134E+02 0.000E+00 e 0 1089 1080 1085
267 7.905 10.114 118.292 3 U 8.256E+01 0.000E+00 e 0 975 603 971
268 7.906 7.906 118.285 3 U 2.547E+03 0.000E+00 e 0 975 975 971
269 7.906 7.156 118.306 3 U 4.020E+02 0.000E+00 e 0 975 979 971
270 7.906 4.771 118.296 3 U 1.169E+02 0.000E+00 e 0 975 963 971
271 7.905 2.945 118.300 3 U 1.701E+02 0.000E+00 e 0 975 966 971
272 7.905 0.261 118.300 3 U 1.072E+02 0.000E+00 e 0 975 1837 971
273 6.569 6.567 118.290 3 U 1.495E+03 0.000E+00 e 0 294 294 291
274 6.570 6.390 118.301 3 U 3.262E+02 0.000E+00 e 0 294 297 291
275 6.571 2.350 118.252 3 U 1.204E+01 0.000E+00 e 0 294 675 291
276 6.570 0.993 118.277 3 U 7.230E+01 0.000E+00 e 0 294 676 291
277 6.572 0.739 118.282 3 U 1.219E+01 0.000E+00 e 0 294 1455 291
278 6.572 0.494 118.279 3 U 1.109E+02 0.000E+00 e 0 294 182 291
279 6.948 6.948 118.198 3 U 4.970E+03 0.000E+00 e 0 585 585 581
280 6.948 2.999 118.168 3 U 1.785E+02 0.000E+00 e 0 585 578 581
281 6.947 1.510 118.216 3 U 1.432E+01 0.000E+00 e 0 585 557 581
282 6.526 6.527 117.906 3 U 2.429E+03 0.000E+00 e 0 1583 1583 1579
283 6.527 0.634 117.909 4 U 9.263E+01 0.000E+00 e 0 0 0 0
284 6.525 1.703 117.926 3 U 2.708E+00 0.000E+00 e 0 1583 1599 1579
285 6.956 7.091 116.216 3 U 1.263E+03 0.000E+00 e 0 848 847 853
286 6.956 6.956 116.219 3 U 8.616E+03 0.000E+00 e 0 848 848 853
287 6.956 2.120 116.227 3 U 7.924E+01 0.000E+00 e 0 848 723 853
288 6.956 1.943 116.209 3 U 1.479E+01 0.000E+00 e 0 848 728 853
289 6.956 0.225 116.218 3 U 1.269E+01 0.000E+00 e 0 848 183 853
290 6.956 0.047 116.211 3 U 1.714E+02 0.000E+00 e 0 848 184 853
291 6.752 3.023 116.014 3 U 1.310E+01 0.000E+00 e 0 210 201 206
292 6.835 6.838 115.867 3 U 2.470E+03 0.000E+00 e 0 1278 1278 1283
293 6.836 4.809 115.851 3 U 3.244E+02 0.000E+00 e 0 1278 1440 1283
294 6.836 3.642 115.873 3 U 7.799E+01 0.000E+00 e 0 1278 1187 1283
295 6.836 2.600 115.882 3 U 2.651E+01 0.000E+00 e 0 1278 1275 1283
296 6.835 2.456 115.849 3 U 3.209E+01 0.000E+00 e 0 1278 1274 1283
297 6.834 0.940 115.853 3 U 4.314E+01 0.000E+00 e 0 1278 1146 1283
298 6.835 0.225 115.870 3 U 1.040E+02 0.000E+00 e 0 1278 1464 1283
299 6.741 6.740 115.696 3 U 4.943E+03 0.000E+00 e 0 210 210 206
300 6.734 3.902 115.514 3 U 1.388E+02 0.000E+00 e 0 309 199 314
301 6.735 2.891 115.534 3 U 6.863E+01 0.000E+00 e 0 210 202 206
302 6.733 2.363 115.486 3 U 1.214E+01 0.000E+00 e 0 309 306 314
303 6.731 1.283 115.477 3 U 2.858E+02 0.000E+00 e 0 309 677 314
304 6.732 0.047 115.471 3 U 5.574E+01 0.000E+00 e 0 309 184 314
305 6.730 6.938 115.458 3 U 8.336E+02 0.000E+00 e 0 309 308 314
306 6.730 5.248 115.445 3 U 1.927E+01 0.000E+00 e 0 309 345 314
307 6.730 3.468 115.433 3 U 2.873E+01 0.000E+00 e 0 309 348 314
308 7.268 9.107 114.986 3 U 1.243E+01 0.000E+00 e 0 339 671 335
309 7.267 8.858 114.950 3 U 6.794E+01 0.000E+00 e 0 339 326 335
310 7.268 7.267 114.957 3 U 2.095E+03 0.000E+00 e 0 339 339 335
311 7.268 1.636 114.962 3 U 5.592E+02 0.000E+00 e 0 339 653 335
312 7.511 10.121 114.110 3 U 2.957E+02 0.000E+00 e 0 981 978 977
313 7.511 7.511 114.100 3 U 4.670E+03 0.000E+00 e 0 981 981 977
314 7.511 7.261 114.096 3 U 9.319E+02 0.000E+00 e 0 981 982 977
315 7.347 10.193 112.287 3 U 2.185E+02 0.000E+00 e 0 296 293 292
316 7.348 7.346 112.281 3 U 3.016E+03 0.000E+00 e 0 296 296 292
317 7.347 6.389 112.274 3 U 4.071E+02 0.000E+00 e 0 296 297 292
318 7.347 4.396 112.284 3 U 5.128E+02 0.000E+00 e 0 296 1474 292
319 7.348 2.440 112.279 3 U 1.234E+02 0.000E+00 e 0 296 1476 292
320 7.347 1.544 112.272 3 U 5.269E+01 0.000E+00 e 0 296 1539 292
321 6.957 4.967 116.159 3 U 1.136E+01 0.000E+00 e 0 848 721 853
322 6.957 5.267 116.159 3 U 8.758E+00 0.000E+00 e 0 848 842 853
323 6.959 1.280 116.159 3 U 1.250E+01 0.000E+00 e 0 848 178 853
324 6.957 1.822 116.159 3 U 1.684E+01 0.000E+00 e 0 848 724 853
325 6.958 0.499 116.159 3 U 6.899E+00 0.000E+00 e 0 848 182 853
326 6.959 0.744 116.159 3 U 5.763E+00 0.000E+00 e 0 848 1155 853
327 6.957 2.741 116.159 3 U 1.601E+01 0.000E+00 e 0 848 845 853
328 6.956 2.837 116.159 3 U 1.490E+01 0.000E+00 e 0 848 844 853
329 6.953 9.334 116.159 3 U 4.310E+00 0.000E+00 e 0 848 840 853
330 6.735 8.084 115.388 3 U 7.532E+00 0.000E+00 e 0 309 719 314
331 6.735 7.434 115.388 3 U 1.634E+00 0.000E+00 e 0 210 197 206
332 6.731 7.078 115.388 3 U 6.509E+01 0.000E+00 e 0 309 847 314
333 6.731 5.388 115.388 3 U 1.426E+01 0.000E+00 e 0 309 303 314
334 6.730 5.114 115.388 3 U 9.184E+00 0.000E+00 e 0 309 692 314
335 6.739 3.016 115.388 3 U 3.086E+01 0.000E+00 e 0 210 201 206
336 6.733 2.133 115.388 3 U 1.684E+01 0.000E+00 e 0 309 723 314
337 6.741 1.943 115.388 3 U 5.562E+00 0.000E+00 e 0 309 728 314
338 6.730 0.502 115.388 3 U 1.854E+01 0.000E+00 e 0 309 182 314
339 6.731 0.208 115.388 3 U 2.250E+01 0.000E+00 e 0 309 183 314
340 6.835 9.165 115.851 3 U 1.681E+01 0.000E+00 e 0 1278 1270 1283
341 6.836 9.302 115.851 3 U 1.493E+01 0.000E+00 e 0 1278 1450 1283
342 6.836 5.438 115.851 3 U 1.311E+01 0.000E+00 e 0 1278 1272 1283
343 6.836 4.958 115.851 3 U 5.439E+00 0.000E+00 e 0 1278 1185 1283
344 6.837 4.043 115.851 3 U 6.490E+00 0.000E+00 e 0 1278 1442 1283
345 6.833 3.935 115.851 3 U 5.263E+00 0.000E+00 e 0 1278 1443 1283
346 6.836 3.563 115.851 3 U 5.335E+01 0.000E+00 e 0 1278 1188 1283
347 6.836 0.448 115.851 3 U 2.138E+01 0.000E+00 e 0 1278 1461 1283
348 6.833 0.753 115.851 3 U 2.376E+00 0.000E+00 e 0 1278 1155 1283
349 6.947 0.586 118.165 3 U 7.947E+00 0.000E+00 e 0 585 558 581
350 6.947 0.291 118.165 3 U 1.333E+01 0.000E+00 e 0 585 559 581
351 6.946 8.381 118.165 3 U 9.780E+00 0.000E+00 e 0 585 572 581
352 7.478 6.929 119.091 3 U 2.513E+00 0.000E+00 e 0 290 308 286
353 7.478 6.567 119.091 3 U 1.271E+01 0.000E+00 e 0 290 294 286
354 7.476 9.109 119.091 3 U 1.512E+01 0.000E+00 e 0 290 671 286
355 7.476 5.387 119.091 3 U 1.335E+01 0.000E+00 e 0 290 303 286
356 7.474 3.802 119.091 3 U 1.532E+01 0.000E+00 e 0 290 280 286
357 7.472 2.916 119.091 3 U 6.986E+00 0.000E+00 e 0 290 305 286
358 7.476 1.290 119.091 3 U 1.295E+01 0.000E+00 e 0 290 677 286
359 6.390 7.480 120.479 3 U 1.216E+01 0.000E+00 e 0 297 290 295
360 6.389 3.552 120.479 3 U 1.276E+01 0.000E+00 e 0 297 1484 295
361 6.387 2.439 120.479 3 U 1.415E+01 0.000E+00 e 0 297 1476 295
362 6.388 2.329 120.479 3 U 2.668E+01 0.000E+00 e 0 297 675 295
363 6.395 2.029 120.479 3 U 5.204E+00 0.000E+00 e 0 297 1477 295
364 6.392 1.398 120.479 3 U 1.610E+01 0.000E+00 e 0 297 242 295
365 6.392 1.011 120.479 3 U 2.121E+01 0.000E+00 e 0 297 676 295
366 6.387 -0.022 120.479 3 U 8.374E+00 0.000E+00 e 0 297 238 295
367 7.511 5.106 114.154 4 U 5.756E+00 0.000E+00 e 0 0 0 0
368 7.512 1.548 114.154 3 U 5.277E+00 0.000E+00 e 0 981 1854 977
369 7.513 0.975 114.154 3 U 6.105E+00 0.000E+00 e 0 981 1833 977
370 7.510 0.267 114.154 3 U 1.162E+00 0.000E+00 e 0 981 1836 977
371 7.511 0.480 114.154 3 U 1.549E+01 0.000E+00 e 0 981 1855 977
372 6.575 7.479 118.319 3 U 6.439E+00 0.000E+00 e 0 294 290 291
373 6.566 7.336 118.319 3 U 1.617E+00 0.000E+00 e 0 294 296 291
374 6.563 4.387 118.319 3 U 1.660E+00 0.000E+00 e 0 294 1474 291
375 6.573 1.286 118.319 3 U 1.945E+01 0.000E+00 e 0 294 677 291
376 7.346 8.128 112.302 3 U 1.398E+00 0.000E+00 e 0 296 1535 292
377 7.351 6.568 112.302 3 U 1.136E+01 0.000E+00 e 0 296 294 292
378 7.345 2.019 112.302 3 U 2.024E+01 0.000E+00 e 0 296 1477 292
379 7.348 1.398 112.302 3 U 1.985E+01 0.000E+00 e 0 296 242 292
380 7.345 1.072 112.302 3 U 8.581E+00 0.000E+00 e 0 296 1548 292
381 7.345 0.742 112.302 3 U 1.621E+01 0.000E+00 e 0 296 237 292
382 7.349 0.497 112.302 3 U 3.427E+00 0.000E+00 e 0 296 182 292
383 7.347 1.641 112.302 3 U 1.507E+01 0.000E+00 e 0 296 1481 292
384 7.348 2.320 112.302 3 U 1.691E+01 0.000E+00 e 0 296 1480 292
385 7.348 -0.028 112.302 3 U 1.977E+01 0.000E+00 e 0 296 238 292
386 7.348 -0.149 112.302 3 U 1.621E+01 0.000E+00 e 0 296 1540 292
387 6.946 8.660 118.165 3 U 1.561E+00 0.000E+00 e 0 585 553 581
388 6.948 7.724 118.165 3 U 1.311E+00 0.000E+00 e 0 585 586 581
389 6.527 6.919 117.856 3 U 9.397E+00 0.000E+00 e 0 1583 1405 1579
390 6.527 8.019 117.856 3 U 8.973E+00 0.000E+00 e 0 1583 1589 1579
391 6.529 7.565 117.856 3 U 5.690E-01 0.000E+00 e 0 1583 1570 1579
392 6.536 4.079 117.856 3 U 4.183E+00 0.000E+00 e 0 1583 1572 1579
393 6.525 3.448 117.856 3 U 1.172E+01 0.000E+00 e 0 1583 1591 1579
394 6.525 2.757 117.856 3 U 1.893E+01 0.000E+00 e 0 1583 1575 1579
395 6.528 2.626 117.856 3 U 6.870E+00 0.000E+00 e 0 1583 1574 1579
396 6.534 3.131 117.856 3 U 1.188E+00 0.000E+00 e 0 1583 1514 1579
397 6.533 0.991 117.856 3 U 1.482E+01 0.000E+00 e 0 1583 1521 1579
398 6.528 0.380 117.856 3 U 7.406E+00 0.000E+00 e 0 1583 1598 1579
399 7.157 7.910 119.091 3 U 1.729E+01 0.000E+00 e 0 1905 975 1901
400 7.147 9.401 119.091 3 U 3.992E+00 0.000E+00 e 0 1905 1892 1901
401 7.151 10.125 119.091 3 U 3.459E+00 0.000E+00 e 0 1905 603 1901
402 7.156 5.100 119.091 4 U 1.096E+01 0.000E+00 e 0 0 0 0
403 7.147 4.970 119.091 3 U 3.011E+00 0.000E+00 e 0 1905 1894 1901
404 7.152 0.253 119.091 3 U 3.046E+00 0.000E+00 e 0 1905 1837 1901
405 7.268 5.384 114.925 3 U 2.087E+01 0.000E+00 e 0 339 303 335
406 7.266 4.964 114.925 3 U 2.643E+01 0.000E+00 e 0 339 278 335
407 7.267 4.865 114.925 3 U 1.357E+01 0.000E+00 e 0 339 650 335
408 7.268 4.362 114.925 3 U 8.267E+00 0.000E+00 e 0 339 328 335
409 7.267 3.290 114.925 3 U 1.331E+01 0.000E+00 e 0 339 330 335
410 7.265 2.696 114.925 3 U 1.084E+01 0.000E+00 e 0 339 1992 335
411 7.268 2.458 114.925 3 U 1.954E+01 0.000E+00 e 0 339 331 335
412 7.268 2.458 114.925 3 U 1.954E+01 0.000E+00 e 0 339 331 335
413 7.268 2.458 114.925 3 U 1.954E+01 0.000E+00 e 0 339 331 335
414 7.269 0.010 114.925 3 U 2.325E+01 0.000E+00 e 0 339 656 335
415 7.267 0.585 114.925 3 U 3.213E+01 0.000E+00 e 0 339 657 335
416 7.278 0.940 114.925 3 U 4.571E+00 0.000E+00 e 0 339 1956 335
417 6.732 6.722 115.542 3 U 2.494E+03 0.000E+00 e 0 210 210 206
418 7.154 7.155 119.862 3 U 1.485E+03 0.000E+00 e 0 979 979 976
419 7.158 4.115 119.862 3 U 2.252E+01 0.000E+00 e 0 979 606 976
420 7.158 3.511 119.862 3 U 6.074E+00 0.000E+00 e 0 979 596 976
421 7.158 3.301 119.862 3 U 4.074E+00 0.000E+00 e 0 979 1896 976
422 7.155 2.927 119.862 3 U 4.911E+00 0.000E+00 e 0 979 966 976
423 7.162 0.258 119.862 3 U 1.622E+01 0.000E+00 e 0 979 1837 976
424 7.162 0.987 119.862 3 U 7.410E+00 0.000E+00 e 0 979 1833 976
425 7.159 7.500 119.862 3 U 1.293E+01 0.000E+00 e 0 979 981 976
426 7.158 10.115 119.862 3 U 9.608E+00 0.000E+00 e 0 979 603 976
427 7.258 7.913 122.176 3 U 1.137E+01 0.000E+00 e 0 982 975 980
428 7.253 10.113 122.176 3 U 1.794E+00 0.000E+00 e 0 982 978 980
429 7.258 5.106 122.176 4 U 2.680E+01 0.000E+00 e 0 0 0 0
430 7.260 0.982 122.176 3 U 8.410E+00 0.000E+00 e 0 982 1833 980
431 7.262 0.263 122.176 3 U 3.990E+00 0.000E+00 e 0 982 1837 980
432 7.906 5.099 118.319 4 U 9.988E+00 0.000E+00 e 0 0 0 0
433 7.904 4.116 118.319 3 U 2.205E+01 0.000E+00 e 0 975 606 971
434 7.908 3.983 118.319 3 U 2.074E+01 0.000E+00 e 0 975 593 971
435 7.905 3.503 118.319 3 U 1.168E+01 0.000E+00 e 0 975 596 971
436 7.905 3.036 118.319 3 U 3.180E+01 0.000E+00 e 0 975 965 971
437 7.905 0.880 118.319 3 U 2.947E+01 0.000E+00 e 0 975 925 971
438 7.907 0.742 118.319 3 U 8.910E+00 0.000E+00 e 0 975 924 971
439 7.909 0.477 118.319 3 U 2.817E+00 0.000E+00 e 0 975 1855 971