Content for NMR-STAR saveframe, "spectral_peak_list_11"
save_spectral_peak_list_11
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_11
_Spectral_peak_list.Entry_ID 31080
_Spectral_peak_list.ID 8
_Spectral_peak_list.Name .
_Spectral_peak_list.Sample_ID 1
_Spectral_peak_list.Sample_label $sample_1
_Spectral_peak_list.Sample_condition_list_ID 1
_Spectral_peak_list.Sample_condition_list_label $sample_conditions_1
_Spectral_peak_list.Chem_shift_reference_ID 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 16
_Spectral_peak_list.Experiment_name '2D CT [13C, 1H] HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID .
_Spectral_peak_list.Assigned_chem_shift_list_label .
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
REMARK File written by CcpNmrFormat converter.
DATA X_AXIS 13C 1 1024 82.649ppm 2.829ppm
DATA Y_AXIS 1H 1 1102 6.387ppm -1.111ppm
VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE
FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d
1 341.153 46.136 0.262 0.167 56.108 6.079 5356.229 251.423 0.420 1.164 6.594 6.342 337 345 42 50 6.436512e+06 0.000000e+00 1.301236e+08 0.00000 1 32.CA;32.HA 0 0 0
2 347.529 105.994 0.509 0.192 55.611 5.672 5456.324 577.619 0.439 1.108 6.900 6.039 346 348 104 106 4.539951e+06 0.000000e+00 3.801264e+07 0.00000 1 25.CA;25.HA 0 0 0
3 325.264 157.071 0.284 0.180 57.348 5.324 5106.759 855.970 0.422 1.266 6.628 6.898 321 329 152 162 6.351463e+06 0.000000e+00 1.313524e+08 0.00000 1 24.CA;24.HA 0 0 0
4 326.448 168.984 0.331 0.166 57.256 5.243 5125.352 920.891 0.429 1.210 6.732 6.595 321 331 164 172 6.281532e+06 0.000000e+00 1.297344e+08 0.00000 1 11.CA;11.HA 0 0 0
6 360.661 198.814 0.593 0.437 54.586 5.039 5662.504 1083.453 0.504 1.653 7.918 9.007 358 362 195 201 4.777094e+06 0.000000e+00 4.124359e+07 0.00000 1 54.CA;54.HA 0 0 0
7 320.531 205.192 0.276 0.153 57.717 4.996 5032.452 1118.206 0.402 1.113 6.314 6.066 315 325 200 210 6.898860e+06 0.000000e+00 1.373688e+08 0.00000 1 16.CA;16.HA 0 0 0
10 299.237 209.948 0.241 0.103 59.379 4.964 4698.135 1144.124 0.435 1.063 6.833 5.794 293 305 204 214 7.980174e+06 0.000000e+00 2.065223e+08 0.00000 1 34.CA;34.HA 0 0 0
11 370.455 211.990 0.331 0.101 53.822 4.950 5816.285 1155.254 0.487 1.095 7.651 5.966 363 377 205 217 8.391294e+06 0.000000e+00 2.851684e+08 0.00000 1 15.CA;15.HA 0 0 0
15 350.910 219.266 0.374 0.122 55.347 4.900 5509.416 1194.908 0.578 1.002 9.081 5.459 340 360 214 224 8.545017e+06 0.000000e+00 3.520769e+08 0.00000 1 23.CA;23.HA 0 0 0
16 388.193 219.085 0.338 0.140 52.438 4.901 6094.765 1193.920 0.462 1.067 7.248 5.816 384 392 215 223 5.997224e+06 0.000000e+00 1.211802e+08 0.00000 1 102.CA;102.HA 0 0 0
18 359.197 222.951 0.113 0.065 54.701 4.875 5639.519 1214.988 0.458 1.239 7.186 6.754 349 369 212 232 1.792992e+07 0.000000e+00 1.160048e+09 0.00000 1 12.CA;12.HA 0 0 0
51 311.594 239.167 0.198 0.019 58.415 4.765 4892.142 1303.355 0.496 0.508 7.786 2.770 303 319 236 242 6.550760e+06 0.000000e+00 1.575699e+08 0.00000 1 19.CA;19.HA 0 0 0
62 410.090 243.168 0.568 0.039 50.730 4.737 6438.565 1325.158 0.488 0.482 7.662 2.628 408 412 242 244 4.916966e+06 0.000000e+00 3.395809e+07 0.00000 1 118.CA;118.HA 0 0 0
64 375.615 246.051 0.067 0.009 53.420 4.718 5897.285 1340.872 0.436 0.612 6.840 3.336 366 384 242 250 3.187928e+07 0.000000e+00 7.001738e+08 0.00000 1 47.CA;47.HA 0 0 0
66 351.350 248.143 0.318 0.378 55.313 4.704 5516.320 1352.272 0.399 1.620 6.269 8.826 348 354 244 252 5.500570e+06 0.000000e+00 7.428975e+07 0.00000 1 66.CA;66.HA 0 0 0
67 259.999 249.512 0.210 0.129 62.440 4.694 4082.086 1359.731 0.428 0.897 6.726 4.890 253 265 244 254 8.370172e+06 0.000000e+00 2.031729e+08 0.00000 1 22.CA;22.HA 0 0 0
69 365.252 252.334 0.142 0.109 54.228 4.675 5734.583 1375.112 0.402 1.055 6.316 5.748 358 372 245 259 1.157814e+07 0.000000e+00 3.821487e+08 0.00000 1 51.CA;51.HA 0 0 0
72 384.846 261.196 0.234 0.147 52.699 4.615 6042.217 1423.405 0.425 1.121 6.677 6.110 379 389 256 266 7.335471e+06 0.000000e+00 1.480298e+08 0.00000 1 7.CA;7.HA 0 0 0
75 309.668 271.308 0.020 0.004 58.565 4.546 4861.897 1478.512 0.429 0.613 6.741 3.343 299 319 267 275 1.031609e+08 0.000000e+00 2.441771e+09 0.00000 1 42.CA;42.HA 0 0 0
76 358.685 270.681 0.023 0.007 54.740 4.550 5631.492 1475.093 0.421 0.718 6.607 3.914 348 368 264 276 8.200365e+07 0.000000e+00 2.420208e+09 0.00000 1 3.CA;3.HA 0 0 0
77 256.977 271.518 0.210 0.141 62.676 4.544 4034.625 1479.655 0.423 0.926 6.648 5.044 250 262 266 276 8.168657e+06 0.000000e+00 1.996351e+08 0.00000 1 52.CA;52.HA 0 0 0
78 343.135 274.492 0.254 0.085 55.954 4.524 5387.337 1495.864 0.481 0.786 7.545 4.286 336 350 270 278 8.728335e+06 0.000000e+00 2.208321e+08 0.00000 1 13.CA;13.HA 0 0 0
79 279.606 276.327 0.377 0.456 60.911 4.512 4389.908 1505.864 0.458 1.674 7.196 9.125 274 284 269 283 6.329339e+06 0.000000e+00 1.851009e+08 0.00000 1 108.CA;108.HA 0 0 0
80 393.812 276.189 0.147 0.087 52.000 4.513 6182.995 1505.108 0.385 1.045 6.049 5.694 387 399 270 282 9.942698e+06 0.000000e+00 2.926466e+08 0.00000 1 31.CA;31.HA 0 0 0
82 308.806 278.106 0.010 0.003 58.632 4.500 4848.368 1515.555 0.423 0.793 6.634 4.324 298 318 272 284 1.807392e+08 0.000000e+00 5.794338e+09 0.00000 1 41.CA;41.HA 0 0 0
86 299.525 285.382 0.312 0.135 59.357 4.450 4702.648 1555.206 0.443 0.986 6.959 5.372 293 305 280 290 7.275110e+06 0.000000e+00 1.896833e+08 0.00000 1 98.CA;98.HA 0 0 0
87 337.398 286.984 0.223 0.082 56.401 4.439 5297.266 1563.940 0.410 1.003 6.439 5.465 332 342 280 292 8.712307e+06 0.000000e+00 2.126103e+08 0.00000 1 21.CA;21.HA 0 0 0
88 164.346 287.693 0.338 0.254 69.904 4.434 2580.287 1567.802 0.408 1.139 6.409 6.205 161 167 285 289 -5.265234e+06 0.000000e+00 -4.389835e+07 0.00000 1 79.CB;79.HB 0 0 0
89 289.614 288.087 0.110 0.026 60.130 4.432 4547.048 1569.951 0.422 0.796 6.621 4.337 280 298 282 294 1.805054e+07 0.000000e+00 5.686560e+08 0.00000 1 18.CA;18.HA 0 0 0
91 242.960 292.533 0.366 0.231 63.770 4.401 3814.559 1594.180 0.500 1.007 7.858 5.488 236 248 286 298 6.559279e+06 0.000000e+00 2.507799e+08 0.00000 1 16.CB;16.HB3 0 0 0
92 264.254 293.754 0.385 0.199 62.108 4.393 4148.888 1600.831 0.454 1.139 7.129 6.206 261 267 290 296 5.568225e+06 0.000000e+00 4.679325e+07 0.00000 1 162.CA;162.HA 0 0 0
93 314.082 295.111 0.437 0.121 58.221 4.384 4931.203 1608.228 0.574 1.080 9.005 5.888 305 323 289 301 7.052952e+06 0.000000e+00 3.264705e+08 0.00000 1 73.CA;73.HA 0 0 0
94 385.053 295.284 0.021 0.006 52.683 4.383 6045.464 1609.170 0.421 0.694 6.606 3.782 375 395 289 301 8.196116e+07 0.000000e+00 2.329171e+09 0.00000 1 2.CA;2.HA 0 0 0
95 301.292 295.693 0.621 0.176 59.219 4.380 4730.393 1611.402 0.591 1.095 9.278 5.966 292 310 291 299 6.488395e+06 0.000000e+00 2.240540e+08 0.00000 1 68.CA;68.HA 0 0 0
96 342.387 296.260 0.022 0.006 56.012 4.376 5375.595 1614.488 0.452 0.792 7.092 4.316 332 352 290 302 9.988180e+07 0.000000e+00 3.542896e+09 0.00000 1 49.CA;49.HA 0 0 0
97 235.655 296.498 0.236 0.141 64.340 4.374 3699.863 1615.786 0.492 1.082 7.727 5.897 226 244 290 302 1.114852e+07 0.000000e+00 4.442714e+08 0.00000 1 9.CA;9.HA 0 0 0
98 281.410 298.221 0.323 0.160 60.770 4.363 4418.245 1625.178 0.438 1.106 6.869 6.029 276 286 294 302 6.725702e+06 0.000000e+00 1.364549e+08 0.00000 1 79.CA;79.HA 0 0 0
99 369.580 296.400 0.325 0.208 53.890 4.375 5802.539 1615.253 0.439 1.051 6.886 5.727 364 374 292 300 4.037632e+06 0.000000e+00 9.772959e+07 0.00000 1 14.CA;14.HA 0 0 0
100 270.359 302.343 0.423 0.393 61.632 4.334 4244.741 1647.640 0.477 1.461 7.486 7.961 267 273 297 307 5.489337e+06 0.000000e+00 7.584675e+07 0.00000 1 150.CA;150.HA 0 0 0
101 306.435 302.508 0.789 0.335 58.817 4.333 4811.147 1648.539 0.637 1.270 9.996 6.922 300 312 300 304 4.498987e+06 0.000000e+00 9.228549e+07 0.00000 1 55.CA;55.HA 0 0 0
102 336.892 301.764 0.033 0.013 56.441 4.338 5289.318 1644.481 0.468 0.937 7.351 5.108 326 346 293 309 6.322560e+07 0.000000e+00 3.422312e+09 0.00000 1 35.CA;35.HA 0 0 0
104 412.813 304.335 0.268 0.406 50.517 4.321 6481.311 1658.494 0.385 1.388 6.051 7.563 409 415 301 307 5.461182e+06 0.000000e+00 4.594647e+07 0.00000 1 26.CA;26.HA 0 0 0
105 241.454 305.262 0.291 0.313 63.887 4.315 3790.917 1663.544 0.477 1.912 7.487 10.418 234 248 291 319 9.322322e+06 0.000000e+00 7.043221e+08 0.00000 1 96.CA;96.HA 0 0 0
106 337.878 306.483 0.058 0.060 56.364 4.306 5304.802 1670.201 0.489 1.352 7.684 7.367 327 347 296 316 3.929696e+07 0.000000e+00 3.959939e+09 0.00000 1 6.CA;6.HA 0 0 0
107 372.920 310.424 0.184 0.139 53.630 4.279 5854.976 1691.676 0.394 0.956 6.185 5.208 367 377 305 315 8.143939e+06 0.000000e+00 1.550808e+08 0.00000 1 53.CA;53.HA 0 0 0
109 333.520 312.210 0.030 0.006 56.704 4.267 5236.386 1701.409 0.488 0.839 7.655 4.572 323 343 306 318 9.771548e+07 0.000000e+00 4.075272e+09 0.00000 1 4.CA;4.HA 0 0 0
110 479.356 313.075 0.587 1.985 45.325 4.261 7526.056 1706.121 0.492 3.401 7.732 18.536 478 480 311 315 -4.561171e+06 0.000000e+00 -3.985687e+07 0.00000 1 99.CA;99.HA2 0 0 0
111 356.685 317.021 0.199 0.106 54.897 4.234 5600.083 1727.627 0.403 1.108 6.326 6.039 351 361 311 323 8.447190e+06 0.000000e+00 2.122147e+08 0.00000 1 30.CA;30.HA 0 0 0
112 165.045 319.865 0.187 0.101 69.849 4.215 2591.266 1743.124 0.453 1.209 7.109 6.586 157 173 310 328 -1.045207e+07 0.000000e+00 -5.077222e+08 0.00000 1 29.CB;29.HB 0 0 0
114 465.406 324.803 0.349 0.347 46.414 4.181 7307.037 1770.037 0.419 1.515 6.581 8.254 462 468 320 328 -5.550599e+06 0.000000e+00 -7.513014e+07 0.00000 1 20.CA;20.HA2 0 0 0
115 274.848 328.546 0.313 0.401 61.282 4.156 4315.214 1790.434 0.454 1.437 7.126 7.829 270 278 317 339 6.393582e+06 0.000000e+00 2.839087e+08 0.00000 1 105.CA;105.HA 0 0 0
116 321.639 328.790 0.378 0.176 57.631 4.154 5049.847 1791.762 0.457 1.074 7.170 5.854 316 326 323 333 6.022161e+06 0.000000e+00 1.236752e+08 0.00000 1 109.CA;109.HA 0 0 0
117 238.843 330.079 0.390 0.268 64.091 4.146 3749.926 1798.785 0.446 1.330 7.002 7.250 236 240 328 332 4.869574e+06 0.000000e+00 4.129325e+07 0.00000 1 98.CB;98.HB2 0 0 0
119 294.806 334.779 0.270 0.177 59.725 4.114 4628.564 1824.402 0.500 1.417 7.849 7.724 286 302 326 342 8.994057e+06 0.000000e+00 4.626258e+08 0.00000 1 95.CA;95.HA 0 0 0
122 310.081 336.485 0.145 0.080 58.533 4.102 4868.385 1833.700 0.469 0.931 7.366 5.074 300 320 329 343 1.453500e+07 0.000000e+00 5.995426e+08 0.00000 1 17.CA;17.HA 0 0 0
125 206.892 339.722 0.207 0.242 66.584 4.080 3248.276 1851.338 0.428 1.429 6.715 7.790 200 212 329 349 8.409021e+06 0.000000e+00 4.383632e+08 0.00000 1 126.CB;126.HB2 0 0 0
126 239.227 343.854 0.505 0.357 64.061 4.052 3755.947 1873.854 0.495 1.471 7.766 8.019 237 241 340 346 3.293763e+06 0.000000e+00 2.957868e+07 0.00000 1 98.CB;98.HB3 0 0 0
127 274.653 342.328 0.136 0.089 61.297 4.062 4312.145 1865.542 0.429 1.097 6.740 5.980 266 282 334 350 1.440167e+07 0.000000e+00 6.412274e+08 0.00000 1 29.CA;29.HA 0 0 0
128 327.490 342.054 0.286 0.100 57.174 4.064 5141.717 1864.044 0.445 1.061 6.981 5.782 321 333 336 348 8.067358e+06 0.000000e+00 2.693685e+08 0.00000 1 27.CA;27.HA 0 0 0
129 284.907 342.877 0.312 0.213 60.497 4.058 4473.143 1868.530 0.386 1.138 6.061 6.199 283 285 341 343 4.649376e+06 0.000000e+00 3.847689e+07 0.00000 1 135.CA;135.HA 0 0 0
131 302.219 344.577 0.268 0.100 59.146 4.047 4744.945 1877.795 0.644 1.158 10.115 6.308 289 315 336 352 1.475605e+07 0.000000e+00 9.863617e+08 0.00000 1 94.CA;94.HA 0 0 0
132 256.485 347.940 0.237 0.068 62.715 4.024 4026.900 1896.124 0.430 0.928 6.745 5.057 249 263 340 354 9.299682e+06 0.000000e+00 2.934742e+08 0.00000 1 105.CB;105.HB2 0 0 0
133 207.650 351.152 0.305 0.126 66.525 4.002 3260.182 1913.625 0.452 1.116 7.104 6.084 200 214 344 358 7.651932e+06 0.000000e+00 2.657779e+08 0.00000 1 126.CB;126.HB3 0 0 0
134 319.840 351.396 0.405 0.177 57.771 4.000 5021.597 1914.957 0.525 0.976 8.235 5.318 313 325 348 354 6.473129e+06 0.000000e+00 1.136293e+08 0.00000 1 117.CA;117.HA 0 0 0
138 198.355 352.875 0.139 0.041 67.250 3.990 3114.249 1923.016 0.427 0.868 6.709 4.730 190 206 346 358 1.450803e+07 0.000000e+00 4.953505e+08 0.00000 1 32.CB;32.HB2 0 0 0
139 479.498 355.381 0.014 0.008 45.314 3.973 7528.294 1936.672 0.493 1.243 7.741 6.774 469 489 345 365 -2.174236e+08 0.000000e+00 -1.599839e+10 0.00000 1 45.CA;45.HA2 0 0 0
140 303.593 356.802 0.368 0.212 59.039 3.964 4766.526 1944.419 0.383 0.986 6.017 5.373 302 304 355 357 4.557315e+06 0.000000e+00 3.740578e+07 0.00000 1 84.CA;84.HA 0 0 0
141 464.585 358.302 0.181 0.527 46.478 3.953 7294.146 1952.590 0.387 2.215 6.076 12.072 457 471 345 371 -8.966753e+06 0.000000e+00 -5.536038e+08 0.00000 1 20.CA;20.HA3 0 0 0
142 254.905 358.465 0.059 0.139 62.838 3.952 4002.097 1953.477 0.230 0.886 3.608 4.830 252 256 353 363 8.388340e+06 0.000000e+00 9.693197e+07 0.00000 1 105.CB;105.HB3 0 0 0
143 214.391 360.096 0.318 0.115 65.999 3.941 3366.009 1962.367 0.430 0.949 6.744 5.172 210 218 358 362 6.029774e+06 0.000000e+00 7.684886e+07 0.00000 1 58.CB;58.HB2 0 0 0
145 242.239 360.225 0.006 0.002 63.826 3.940 3803.233 1963.071 0.430 0.834 6.755 4.544 232 252 354 366 3.150978e+08 0.000000e+00 1.068870e+10 0.00000 1 43.CB;43.HB2 0 0 0
148 412.860 361.820 0.239 0.157 50.514 3.929 6482.045 1971.765 0.381 1.071 5.982 5.836 409 415 358 364 5.865844e+06 0.000000e+00 4.837396e+07 0.00000 1 9.CD;9.HD3 0 0 0
149 198.687 363.260 0.114 0.057 67.224 3.920 3119.465 1979.608 0.416 0.981 6.538 5.344 190 206 355 371 1.537619e+07 0.000000e+00 5.990746e+08 0.00000 1 32.CB;32.HB3 0 0 0
150 278.979 365.974 0.404 0.439 60.960 3.901 4380.076 1994.401 0.444 1.488 6.969 8.110 277 279 364 366 4.549122e+06 0.000000e+00 3.895052e+07 0.00000 1 83.CA;83.HA 0 0 0
151 206.631 367.186 0.762 0.102 66.605 3.893 3244.176 2001.004 0.646 0.887 10.150 4.832 196 216 363 371 7.050581e+06 0.000000e+00 3.084124e+08 0.00000 1 19.CB;19.HB3 0 0 0
154 245.888 369.780 0.006 0.002 63.542 3.875 3860.528 2015.143 0.429 0.842 6.735 4.586 235 255 363 375 9.728144e+07 0.000000e+00 7.047408e+09 0.00000 1 28.CA;28.HA 0 0 0
155 258.235 368.282 0.087 0.082 62.578 3.885 4054.389 2006.978 0.258 0.850 4.049 4.634 255 261 365 371 -8.187712e+06 0.000000e+00 -6.087635e+07 0.00000 1 115.CB;111.HB2 0 0 0
156 278.308 367.880 0.335 1.330 61.012 3.888 4369.533 2004.789 0.363 1.976 5.693 10.771 277 279 366 368 4.498999e+06 0.000000e+00 3.779494e+07 0.00000 1 139.CA;139.HA 0 0 0
157 194.225 368.844 0.078 0.029 67.573 3.882 3049.403 2010.039 0.365 0.790 5.726 4.305 188 200 362 374 -1.675985e+07 0.000000e+00 -4.011999e+08 0.00000 1 143.CB;143.HB 0 0 0
158 266.667 371.263 0.240 0.051 61.920 3.865 4186.769 2023.220 0.466 0.742 7.309 4.045 259 273 367 375 9.720597e+06 0.000000e+00 2.235965e+08 0.00000 1 37.CA;37.HA 0 0 0
159 283.697 372.239 0.531 0.158 60.591 3.858 4454.140 2028.543 0.472 0.931 7.414 5.076 280 286 371 373 4.984106e+06 0.000000e+00 4.114689e+07 0.00000 1 104.CA;104.HA 0 0 0
161 412.007 376.244 0.198 0.168 50.580 3.831 6468.660 2050.368 0.417 1.216 6.546 6.625 406 418 368 384 8.250713e+06 0.000000e+00 3.362557e+08 0.00000 1 52.CD;52.HD2 0 0 0
162 232.388 380.305 0.038 0.012 64.595 3.804 3648.582 2072.497 0.421 0.786 6.609 4.281 222 242 374 386 5.186997e+07 0.000000e+00 1.649655e+09 0.00000 1 38.CB;38.HB2 0 0 0
163 217.023 387.227 0.231 0.108 65.794 3.756 3407.333 2110.217 0.430 0.949 6.753 5.172 211 223 383 391 7.541460e+06 0.000000e+00 1.871821e+08 0.00000 1 71.CB;71.HB2 0 0 0
164 232.392 393.944 0.039 0.009 64.595 3.711 3648.645 2146.827 0.424 0.806 6.652 4.390 222 242 387 399 5.044830e+07 0.000000e+00 1.638220e+09 0.00000 1 38.CB;38.HB3 0 0 0
165 413.086 400.699 0.205 0.354 50.496 3.665 6485.596 2183.637 0.430 1.690 6.750 9.211 407 419 389 411 8.556421e+06 0.000000e+00 4.645727e+08 0.00000 1 9.CD;9.HD2 0 0 0
167 257.874 404.487 0.260 0.236 62.606 3.639 4048.710 2204.279 0.450 1.150 7.073 6.267 251 263 397 411 7.667592e+06 0.000000e+00 2.691545e+08 0.00000 1 89.CA;89.HA 0 0 0
168 320.631 405.691 0.405 0.290 57.710 3.631 5034.028 2210.841 0.415 1.158 6.516 6.310 319 321 404 406 4.785142e+06 0.000000e+00 4.001456e+07 0.00000 1 88.CA;88.HA 0 0 0
171 689.359 444.275 0.312 0.306 28.939 3.368 10823.192 2421.107 0.424 1.373 6.659 7.482 685 693 439 449 6.244272e+06 0.000000e+00 1.306683e+08 0.00000 1 27.CB;27.HB2 0 0 0
173 504.487 464.276 0.042 0.013 43.364 3.232 7920.627 2530.106 0.516 1.000 8.101 5.447 492 516 456 472 7.430698e+07 0.000000e+00 4.216251e+09 0.00000 1 142.CD;142.HD2 0 0 0
174 504.810 470.503 0.030 0.027 43.339 3.189 7925.705 2564.040 0.475 1.199 7.457 6.533 494 514 460 480 7.517385e+07 0.000000e+00 4.786014e+09 0.00000 1 142.CD;142.HD2 0 0 0
175 579.716 476.086 0.084 0.045 37.494 3.151 9101.745 2594.463 0.414 1.135 6.502 6.184 570 588 468 484 2.113900e+07 0.000000e+00 8.271973e+08 0.00000 1 30.CB;30.HB2 0 0 0
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195 534.750 539.371 0.022 0.030 41.003 2.720 8395.774 2939.339 0.435 1.542 6.837 8.403 524 544 527 551 8.667125e+07 0.000000e+00 5.082149e+09 0.00000 1 3.CB;3.HB2 0 0 0
196 503.763 545.707 0.082 0.069 43.421 2.677 7909.254 2973.868 0.403 1.139 6.322 6.205 495 511 537 553 1.993115e+07 0.000000e+00 8.945418e+08 0.00000 1 21.CD;21.HD2 0 0 0
198 576.858 548.307 0.103 0.161 37.717 2.659 9056.874 2988.034 0.410 1.575 6.431 8.582 568 584 536 560 1.556187e+07 0.000000e+00 1.040358e+09 0.00000 1 104.CG;104.HG2 0 0 0
203 576.767 551.655 0.110 0.301 37.725 2.637 9055.447 3006.279 0.407 2.045 6.393 11.145 568 584 538 564 1.509851e+07 0.000000e+00 1.044823e+09 0.00000 1 104.CG;104.HG3 0 0 0
204 534.176 555.003 0.020 0.018 41.048 2.614 8386.755 3024.528 0.411 1.436 6.452 7.826 524 544 543 567 8.186262e+07 0.000000e+00 3.848991e+09 0.00000 1 3.CB;3.HB3 0 0 0
205 610.050 556.253 0.164 0.129 35.128 2.605 9578.013 3031.340 0.418 1.140 6.559 6.215 604 616 549 563 1.004197e+07 0.000000e+00 3.245961e+08 0.00000 1 131.CG;131.HG2 0 0 0
206 594.210 560.057 0.111 0.051 36.364 2.579 9329.309 3052.067 0.416 1.047 6.533 5.708 586 602 552 568 1.545469e+07 0.000000e+00 6.469667e+08 0.00000 1 12.CG;12.HG2 0 0 0
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214 650.658 578.475 0.028 0.019 31.959 2.454 10215.564 3152.437 0.414 0.982 6.498 5.353 640 660 570 586 6.634687e+07 0.000000e+00 2.472998e+09 0.00000 1 15.CG;15.HG2 0 0 0
218 626.345 590.042 0.011 0.003 33.856 2.375 9833.845 3215.471 0.422 0.828 6.623 4.510 616 636 584 596 1.722300e+08 0.000000e+00 5.772007e+09 0.00000 1 49.CG;49.HG2 0 0 0
220 650.815 596.192 0.027 0.011 31.947 2.333 10218.036 3248.991 0.419 0.918 6.577 5.002 640 660 588 604 6.334972e+07 0.000000e+00 2.251405e+09 0.00000 1 15.CG;15.HG3 0 0 0
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223 594.778 603.941 0.007 0.003 36.319 2.281 9338.226 3291.215 0.444 1.130 6.973 6.157 584 604 595 611 2.158865e+08 0.000000e+00 1.445548e+10 0.00000 1 4.CG;4.HG2 0 0 0
224 618.107 603.540 0.098 0.125 34.499 2.283 9704.499 3289.034 0.299 0.901 4.696 4.912 614 622 598 608 -8.850293e+06 0.000000e+00 -1.637242e+08 0.00000 1 12.CB;12.HB2 0 0 0
225 701.099 604.454 0.163 0.206 28.024 2.277 11007.502 3294.013 0.420 1.277 6.593 6.960 694 708 596 612 -1.047516e+07 0.000000e+00 -4.261385e+08 0.00000 1 149.CG;149.HG2 0 0 0
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231 646.926 617.156 0.124 0.275 32.250 2.191 10156.978 3363.232 0.286 1.552 4.484 8.459 644 648 610 624 -6.234819e+06 0.000000e+00 -1.083424e+08 0.00000 1 145.CB;145.HB2 0 0 0
235 683.523 619.442 0.043 0.032 29.395 2.175 10731.559 3375.693 0.423 1.106 6.649 6.029 673 693 611 627 -5.008443e+07 0.000000e+00 -2.218696e+09 0.00000 1 49.CB;49.HB2 0 0 0
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240 637.539 633.395 0.319 0.405 32.983 2.080 10009.586 3451.729 0.372 1.357 5.844 7.394 636 638 631 635 -4.830753e+06 0.000000e+00 -4.045707e+07 0.00000 1 21.CB;21.HB3 0 0 0
241 705.138 633.268 0.212 0.190 27.708 2.081 11070.918 3451.034 0.433 1.241 6.804 6.764 699 711 625 641 -8.513185e+06 0.000000e+00 -3.569630e+08 0.00000 1 9.CG;9.HG2 0 0 0
243 671.958 636.358 0.019 0.020 30.297 2.060 10549.983 3467.874 0.443 1.308 6.959 7.130 661 681 626 646 -9.560522e+07 0.000000e+00 -5.576345e+09 0.00000 1 5.CB;5.HB2 0 0 0
244 845.839 640.837 0.003 2.000 16.730 2.029 13279.973 3492.284 0.458 0.448 7.192 2.442 835 855 636 644 -6.494803e+08 0.000000e+00 -1.100610e+10 0.00000 1 15.CE;15.HE* 0 0 0
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246 637.171 646.999 0.079 0.045 33.011 1.987 10003.818 3525.863 0.385 1.073 6.040 5.847 630 644 638 654 1.820322e+07 0.000000e+00 6.242130e+08 0.00000 1 22.CB;22.HB 0 0 0
248 584.495 649.604 0.319 0.357 37.122 1.970 9176.785 3540.063 0.426 1.423 6.686 7.753 579 589 642 656 6.854406e+06 0.000000e+00 1.905214e+08 0.00000 1 28.CB;28.HB 0 0 0
249 671.879 649.986 0.017 0.009 30.303 1.967 10548.738 3542.141 0.437 1.210 6.857 6.595 661 681 639 659 -1.088717e+08 0.000000e+00 -6.009845e+09 0.00000 1 5.CB;5.HB3 0 0 0
251 693.475 657.255 0.505 0.259 28.618 1.917 10887.803 3581.753 0.478 1.227 7.503 6.686 690 696 654 660 -5.193072e+06 0.000000e+00 -4.404015e+07 0.00000 1 83.CB;83.HB2 0 0 0
252 649.726 660.200 0.462 0.229 32.032 1.897 10200.927 3597.804 0.550 1.462 8.628 7.969 640 658 650 670 -7.647807e+06 0.000000e+00 -5.263291e+08 0.00000 1 9.CB;9.HB3 0 0 0
256 675.690 666.401 0.117 0.088 30.006 1.855 10608.582 3631.600 0.472 1.231 7.403 6.708 665 685 656 676 -1.987379e+07 0.000000e+00 -1.284790e+09 0.00000 1 35.CB;35.HB3 0 0 0
257 640.886 666.995 0.043 0.022 32.722 1.851 10062.140 3634.835 0.459 1.159 7.201 6.315 630 650 658 674 -4.591863e+07 0.000000e+00 -2.644004e+09 0.00000 1 6.CB;6.HB2 0 0 0
258 616.572 674.575 0.059 0.033 34.619 1.799 9680.397 3676.142 0.412 0.933 6.474 5.084 607 625 666 682 -3.253318e+07 0.000000e+00 -1.192394e+09 0.00000 1 15.CB;15.HB2 0 0 0
260 655.016 678.335 0.264 0.189 31.619 1.774 10283.982 3696.634 0.539 1.289 8.461 7.024 646 664 669 687 -1.037963e+07 0.000000e+00 -5.703946e+08 0.00000 1 117.CB;117.HB2 0 0 0
261 710.942 677.513 0.168 0.146 27.255 1.779 11162.047 3692.152 0.477 1.191 7.494 6.489 701 719 667 687 -1.320796e+07 0.000000e+00 -7.536565e+08 0.00000 1 70.CG;70.HG2 0 0 0
262 800.132 678.770 0.061 0.019 20.296 1.771 12562.368 3699.004 0.414 0.756 6.495 4.122 791 809 672 684 2.709905e+07 0.000000e+00 8.010112e+08 0.00000 1 116.CB;116.HB* 0 0 0
263 527.018 679.973 0.108 0.060 41.606 1.763 8274.368 3705.558 0.410 1.116 6.444 6.083 519 535 671 687 1.455844e+07 0.000000e+00 6.064076e+08 0.00000 1 158.CB;158.HB 0 0 0
264 639.497 680.044 0.049 0.022 32.830 1.762 10040.336 3705.945 0.461 1.250 7.233 6.810 629 649 670 690 -5.245920e+07 0.000000e+00 -3.214048e+09 0.00000 1 6.CB;6.HB3 0 0 0
267 655.885 684.964 0.310 0.217 31.551 1.729 10297.625 3732.756 0.523 1.591 8.214 8.668 648 662 674 694 -8.486187e+06 0.000000e+00 -4.971429e+08 0.00000 1 149.CB; 0 0 0
271 687.795 687.380 0.013 0.009 29.062 1.712 10798.625 3745.924 0.439 1.032 6.895 5.625 677 697 679 695 -1.484572e+08 0.000000e+00 -8.083806e+09 0.00000 1 46.CD;46.HD2 0 0 0
272 624.655 687.741 0.124 0.149 33.988 1.710 9807.313 3747.891 0.400 1.546 6.282 8.424 616 632 676 698 -1.368047e+07 0.000000e+00 -7.412474e+08 0.00000 1 13.CB;13.HB2 0 0 0
275 709.631 693.380 0.133 0.112 27.358 1.671 11141.468 3778.622 0.486 1.356 7.624 7.391 699 719 683 703 -1.838555e+07 0.000000e+00 -1.263091e+09 0.00000 1 70.CG;70.HG3 0 0 0
278 624.651 697.146 0.111 0.063 33.988 1.646 9807.249 3799.142 0.419 1.148 6.581 6.255 616 632 689 705 -1.654445e+07 0.000000e+00 -7.188726e+08 0.00000 1 13.CB;13.HB3 0 0 0
279 678.060 705.763 0.140 0.092 29.821 1.587 10645.781 3846.103 0.422 1.107 6.618 6.034 671 685 697 713 -1.205380e+07 0.000000e+00 -4.620382e+08 0.00000 1 127.CB;127.HB2 0 0 0
284 622.798 714.644 0.148 0.175 34.133 1.527 9778.160 3894.501 0.417 1.318 6.542 7.182 615 629 705 723 -1.149798e+07 0.000000e+00 -4.712527e+08 0.00000 1 54.CB;54.HB2 0 0 0
286 726.452 715.884 0.299 0.144 26.045 1.518 11405.559 3901.257 0.463 1.223 7.267 6.664 719 733 708 722 -8.292714e+06 0.000000e+00 -2.933057e+08 0.00000 1 97.CG;97.HG2 0 0 0
287 813.045 719.053 0.024 0.009 19.289 1.497 12765.105 3918.528 0.453 0.822 7.119 4.477 803 823 713 725 9.058302e+07 0.000000e+00 3.521685e+09 0.00000 1 53.CB;53.HB* 0 0 0
288 678.734 720.841 0.062 0.027 29.768 1.484 10656.375 3928.270 0.424 1.010 6.656 5.506 669 687 712 728 -2.992766e+07 0.000000e+00 -1.196455e+09 0.00000 1 82.CD;82.HD2 0 0 0
291 744.179 722.087 0.017 0.030 24.662 1.476 11683.878 3935.061 0.414 1.812 6.505 9.873 734 754 708 736 -9.014604e+07 0.000000e+00 -7.501765e+09 0.00000 1 6.CG;6.HG2 0 0 0
293 718.388 729.231 0.086 0.058 26.674 1.427 11278.953 3973.993 0.423 1.216 6.649 6.627 708 728 719 739 -2.303311e+07 0.000000e+00 -1.260933e+09 0.00000 1 54.CG;54.HG2 0 0 0
295 815.158 729.529 0.006 0.001 19.124 1.425 12798.271 3975.617 0.440 0.603 6.909 3.285 805 825 725 733 3.280609e+08 0.000000e+00 7.909587e+09 0.00000 1 2.CB;2.HB* 0 0 0
297 778.152 729.909 0.032 0.005 22.011 1.423 12217.275 3977.686 0.404 0.595 6.350 3.241 770 786 725 733 5.000014e+07 0.000000e+00 1.032662e+09 0.00000 1 81.CG2;81.HG2* 0 0 0
300 677.239 732.453 0.188 0.442 29.885 1.405 10632.903 3991.553 0.407 1.881 6.390 10.248 671 683 718 746 -8.941921e+06 0.000000e+00 -6.444795e+08 0.00000 1 36.CB;36.HB2 0 0 0
303 803.314 741.433 0.076 0.026 20.048 1.344 12612.324 4040.487 0.438 0.745 6.877 4.061 793 813 735 747 2.714319e+07 0.000000e+00 9.017005e+08 0.00000 1 137.CB;137.HB* 0 0 0
305 701.275 743.490 0.173 0.176 28.010 1.330 11010.278 4051.700 0.430 1.204 6.757 6.563 694 708 735 751 -1.120924e+07 0.000000e+00 -4.356977e+08 0.00000 1 14.CG;14.HG2 0 0 0
307 790.664 753.042 0.019 0.003 21.035 1.265 12413.710 4103.756 0.445 0.676 6.993 3.686 780 800 747 759 1.120825e+08 0.000000e+00 3.407924e+09 0.00000 1 31.CB;31.HB* 0 0 0
310 703.088 755.260 0.154 0.156 27.868 1.250 11038.741 4115.842 0.423 1.334 6.635 7.268 696 710 745 765 -1.095237e+07 0.000000e+00 -5.635853e+08 0.00000 1 28.CG1;28.HG13 0 0 0
311 734.992 758.811 0.129 0.085 25.379 1.226 11539.635 4135.193 0.418 1.130 6.557 6.157 726 742 750 766 -1.302426e+07 0.000000e+00 -5.852785e+08 0.00000 1 13.CG;13.HG2 0 0 0
312 744.419 760.103 0.053 0.059 24.643 1.217 11687.644 4142.230 0.421 1.717 6.617 9.355 734 754 746 774 -3.479970e+07 0.000000e+00 -2.671334e+09 0.00000 1 77.CG;77.HG3 0 0 0
314 714.322 762.567 0.198 0.254 26.992 1.200 11215.114 4155.659 0.457 1.554 7.173 8.470 706 722 750 774 -1.108510e+07 0.000000e+00 -7.261681e+08 0.00000 1 89.CG1;89.HG13 0 0 0
316 772.766 765.325 0.071 0.024 22.432 1.181 12132.700 4170.690 0.417 0.751 6.550 4.090 763 781 759 771 2.494156e+07 0.000000e+00 7.391505e+08 0.00000 1 62.CG1;62.HG1* 0 0 0
318 797.241 769.469 0.040 0.014 20.522 1.153 12516.964 4193.275 0.427 0.703 6.701 3.833 787 807 763 775 4.705379e+07 0.000000e+00 1.453135e+09 0.00000 1 124.CB;124.HB* 0 0 0
319 827.394 771.597 0.040 0.011 18.169 1.139 12990.380 4204.871 0.419 0.675 6.573 3.681 817 837 765 777 5.026037e+07 0.000000e+00 1.439062e+09 0.00000 1 96.CG2;96.HG2* 0 0 0
320 736.517 777.021 0.076 0.087 25.260 1.102 11563.575 4234.430 0.304 0.966 4.766 5.267 732 740 769 785 -1.244926e+07 0.000000e+00 -3.217708e+08 0.00000 1 13.CG;13.HG3 0 0 0
323 787.987 781.510 0.027 0.009 21.244 1.071 12371.683 4258.893 0.422 0.671 6.620 3.654 777 797 775 787 6.440857e+07 0.000000e+00 1.999225e+09 0.00000 1 79.CG2;79.HG2* 0 0 0
324 745.502 784.323 0.301 0.122 24.559 1.052 11704.650 4274.222 0.513 1.020 8.053 5.561 736 754 777 791 -8.687247e+06 0.000000e+00 -3.582828e+08 0.00000 1 82.CG;82.HG3 0 0 0
325 759.442 784.035 0.147 0.054 23.471 1.054 11923.518 4272.651 0.291 0.668 4.562 3.639 757 761 782 786 -6.051098e+06 0.000000e+00 -4.382005e+07 0.00000 1 7.CD2;7.HD2* 0 0 0
326 775.629 783.996 0.012 0.001 22.208 1.054 12177.656 4272.441 0.442 0.573 6.946 3.125 765 785 779 787 1.795468e+08 0.000000e+00 4.175080e+09 0.00000 1 22.CG1;22.HG1* 0 0 0
328 813.307 783.975 0.015 0.002 19.268 1.054 12769.217 4272.323 0.433 0.621 6.803 3.382 803 823 779 787 1.302838e+08 0.000000e+00 3.143900e+09 0.00000 1 158.CG2;158.HG2* 0 0 0
330 782.961 788.363 0.088 0.013 21.636 1.025 12292.765 4296.236 0.604 0.819 9.486 4.462 768 796 782 794 3.621596e+07 0.000000e+00 2.658118e+09 0.00000 1 162.CG2;162.HG2* 0 0 0
332 845.344 788.306 0.069 0.021 16.769 1.025 13272.200 4295.928 0.454 0.786 7.129 4.281 835 855 782 794 3.139793e+07 0.000000e+00 1.204113e+09 0.00000 1 107.CB;107.HB* 0 0 0
334 768.274 790.230 0.012 0.002 22.782 1.012 12062.178 4306.411 0.433 0.658 6.798 3.588 758 778 784 796 1.669827e+08 0.000000e+00 4.824957e+09 0.00000 1 143.CG2;143.HG2* 0 0 0
335 872.032 791.623 0.059 0.020 14.686 1.002 13691.217 4314.004 0.468 0.805 7.354 4.389 862 882 785 797 3.687535e+07 0.000000e+00 1.583278e+09 0.00000 1 158.CD1;158.HD1* 0 0 0
336 879.602 792.021 0.072 0.011 14.096 1.000 13810.068 4316.173 0.472 0.754 7.407 4.108 869 889 786 798 3.711901e+07 0.000000e+00 1.395574e+09 0.00000 1 93.CD1;93.HD1* 0 0 0
337 839.956 793.071 0.037 0.007 17.189 0.993 13187.614 4321.897 0.434 0.672 6.820 3.664 830 848 787 799 4.821836e+07 0.000000e+00 1.359957e+09 0.00000 1 93.CG2;93.HG2* 0 0 0
339 830.430 802.504 0.033 0.014 17.932 0.928 13038.047 4373.300 0.407 0.898 6.383 4.896 821 839 796 808 -5.338752e+06 0.000000e+00 -2.814671e+08 0.00000 1 130.CE;130.HE* 0 0 0
340 703.327 796.822 0.164 0.102 27.850 0.967 11042.495 4342.335 0.393 1.088 6.170 5.927 697 709 789 803 -9.812203e+06 0.000000e+00 -3.114098e+08 0.00000 1 28.CG1;28.HG12 0 0 0
342 787.302 801.630 0.030 0.004 21.297 0.934 12360.933 4368.539 0.528 0.669 8.286 3.646 775 799 795 807 8.030035e+07 0.000000e+00 3.862854e+09 0.00000 1 29.CG2;29.HG2* 0 0 0
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493 580.136 753.494 2.000 2.000 37.462 1.262 9108.348 4106.216 6.516 10.791 102.311 58.807 579 581 752 754 1.465552e+06 0.000000e+00 1.233772e+07 0.00000 1 78.CB;78.HB 0 0 0
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497 713.298 468.450 2.000 2.000 27.072 3.203 11199.029 2552.849 8.817 13.806 138.437 75.239 712 714 467 469 7.200584e+05 0.000000e+00 5.937734e+06 0.00000 1 73.CB;73.HB3 0 0 0
499 662.504 416.798 2.000 2.000 31.035 3.555 10401.546 2271.369 7.527 8.358 118.178 45.550 661 663 415 417 2.580080e+06 0.000000e+00 2.174649e+07 0.00000 1 34.CB;34.HB2 0 0 0
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512 559.477 525.074 2.000 2.000 39.074 2.818 8783.997 2861.427 9.582 25.837 150.438 140.799 558 560 524 526 1.352023e+07 0.000000e+00 1.337920e+08 0.00000 1 40.CB;40.HB2 0 0 0
513 250.276 396.146 2.000 2.000 63.199 3.696 3929.424 2158.823 11.391 16.830 178.841 91.717 249 251 395 397 2.315100e+06 0.000000e+00 1.982017e+07 0.00000 1 65.CB;65.HB2 0 0 0
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535 551.548 532.375 2.000 2.000 39.692 2.768 8659.511 2901.214 1.484 2.570 23.293 14.008 550 552 531 533 -1.116603e+06 0.000000e+00 7.896891e+05 0.00000 1 23.CB;23.HB3 0 0 0
537 329.156 311.761 2.000 2.000 57.045 4.270 5167.868 1698.964 11.750 4.703 184.479 25.629 328 330 310 312 4.157526e+07 0.000000e+00 3.496317e+08 0.00000 1 131.CA;131.HA 0 0 0
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544 539.608 493.226 2.000 2.000 40.624 3.035 8472.033 2687.868 2.911 10.478 45.711 57.101 538 540 492 494 3.119934e+06 0.000000e+00 2.216332e+07 0.00000 1 103.CB;103.HB2 0 0 0
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546 509.336 503.829 2.000 2.000 42.986 2.962 7996.762 2745.650 10.321 9.238 162.047 50.341 508 510 502 504 2.917738e+07 0.000000e+00 2.359206e+08 0.00000 1 102.CB;102.HB2 0 0 0
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737 671.420 645.518 2.000 2.000 30.339 1.997 10541.530 3517.796 8.635 24.740 135.570 134.824 670 672 644 646 -4.953060e+07 0.000000e+00 -4.505310e+08 0.00000 1 17.CB;17.HB2 0 0 0
738 653.314 563.949 2.000 2.000 31.752 2.553 10257.263 3073.278 9.618 3.633 151.005 19.796 652 654 562 564 -5.247305e+05 0.000000e+00 -4.029863e+06 0.00000 1 33.CB;33.HG2 0 0 0
739 243.793 300.173 2.000 2.000 63.705 4.349 3827.640 1635.812 15.765 29.231 247.516 159.296 242 244 299 301 5.405271e+06 0.000000e+00 4.744306e+07 0.00000 1 149.CA;149.HA 0 0 0
740 242.897 310.240 2.000 2.000 63.775 4.281 3813.572 1690.676 7.706 25.393 120.993 138.383 241 243 309 311 7.827385e+06 0.000000e+00 6.819123e+07 0.00000 1 16.CB;16.HB2 0 0 0
746 712.285 691.823 2.000 2.000 27.151 1.682 11183.129 3770.134 9.908 15.259 155.557 83.152 711 713 690 692 -1.455752e+07 0.000000e+00 -1.265000e+08 0.00000 1 21.CG;21.HG2 0 0 0
747 712.520 677.012 2.000 2.000 27.132 1.783 11186.819 3689.424 27.500 8.118 431.765 44.240 711 713 676 678 -1.063284e+07 0.000000e+00 -9.011658e+07 0.00000 1 21.CG;21.HG3 0 0 0
751 206.047 347.373 2.000 2.000 66.650 4.028 3235.014 1893.031 8.466 21.069 132.921 114.818 205 207 346 348 5.759818e+06 0.000000e+00 5.208063e+07 0.00000 1 19.CB;19.HB2 0 0 0
754 744.312 740.444 2.000 2.000 24.652 1.351 11685.971 4035.099 6.973 27.948 109.483 152.304 743 745 739 741 -3.429842e+07 0.000000e+00 -2.956062e+08 0.00000 1 77.CG;77.HG2 0 0 0
755 626.027 694.516 2.000 2.000 33.881 1.664 9828.844 3784.811 7.008 18.686 110.028 101.830 625 627 693 695 -1.173358e+07 0.000000e+00 -1.019926e+08 0.00000 1 77.CB;77.HB2 0 0 0
758 508.840 502.476 2.000 2.000 43.025 2.972 7988.979 2738.278 13.094 10.261 205.582 55.918 507 509 501 503 2.433565e+07 0.000000e+00 2.064684e+08 0.00000 1 14.CD;14.HD3 0 0 0
759 594.033 607.824 2.000 2.000 36.377 2.254 9326.535 3312.377 8.733 15.403 137.112 83.941 593 595 606 608 1.601624e+08 0.000000e+00 1.390718e+09 0.00000 1 5.CG;5.HG2 0 0 0
762 610.580 574.637 2.000 2.000 35.086 2.480 9586.334 3131.524 6.791 10.384 106.615 56.586 609 611 573 575 2.261413e+07 0.000000e+00 1.893047e+08 0.00000 1 66.CG;66.HG2 0 0 0
;
loop_
_Spectral_dim.ID
_Spectral_dim.Axis_code
_Spectral_dim.Spectrometer_frequency
_Spectral_dim.Atom_type
_Spectral_dim.Atom_isotope_number
_Spectral_dim.Spectral_region
_Spectral_dim.Magnetization_linkage_ID
_Spectral_dim.Under_sampling_type
_Spectral_dim.Sweep_width
_Spectral_dim.Sweep_width_units
_Spectral_dim.Value_first_point
_Spectral_dim.Absolute_peak_positions
_Spectral_dim.Acquisition
_Spectral_dim.Center_frequency_offset
_Spectral_dim.Encoding_code
_Spectral_dim.Encoded_reduced_dimension_ID
_Spectral_dim.Entry_ID
_Spectral_dim.Spectral_peak_list_ID
1 . . H 1 H . 'not observed' 14 ppm . . . 4.76 . . 31080 8
2 . . C 13 C . 'not observed' 80 ppm . . . 40 . . 31080 8
stop_
save_