Content for NMR-STAR saveframe, "spectral_peak_list_13"
save_spectral_peak_list_13
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_13
_Spectral_peak_list.Entry_ID 31080
_Spectral_peak_list.ID 10
_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 7
_Spectral_peak_list.Experiment_name '3D HNCACO'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_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 1H 1 804 11.000ppm 5.500ppm
DATA Y_AXIS 13C 1 512 189.697ppm 167.744ppm
DATA Z_AXIS 15N 1 512 134.999ppm 101.067ppm
VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ Z_HZ XW YW ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT TROUBLE
FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f %9.3f %9.3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %13e %13e %13e %.5f %d %s %4d %4d %4d
290 452.570 195.085 133.182 0.075 0.049 0.099 7.907 181.359 126.222 1860.114 1265.023 537.886 1.335 0.807 1.395 5.489 5.232 5.635 444 460 187 203 125 141 4.144594e+07 1.399700e+05 8.648016e+09 0.00000 1 163.H;163.C;163.N 0 0 0
291 298.667 197.482 212.936 0.292 0.384 0.384 8.961 181.256 120.926 1227.553 1280.569 859.989 1.252 0.798 1.373 5.146 5.172 5.546 291 305 190 204 205 219 9.382409e+06 1.424299e+05 1.671260e+09 0.00000 1 97.H;96.C;97.N 0 0 0
292 424.243 197.948 227.558 0.115 0.085 0.261 8.101 181.236 119.955 1743.685 1283.588 919.045 1.393 0.838 1.419 5.725 5.431 5.729 416 432 189 205 219 235 2.483261e+07 1.402525e+05 5.449831e+09 0.00000 1 96.H;96.C;96.N 0 0 0
304 482.066 219.920 208.900 0.133 0.202 0.402 7.705 180.292 121.194 1981.345 1426.070 843.689 1.151 0.839 1.497 4.732 5.441 6.045 476 488 212 226 200 216 1.041616e+07 1.386708e+05 1.804958e+09 0.00000 1 88.H;87.C;88.N 0 0 0
305 493.893 220.037 237.754 0.042 0.057 0.119 7.624 180.287 119.278 2029.958 1426.824 960.220 1.207 0.874 1.426 4.962 5.670 5.758 485 501 212 228 229 245 3.939443e+07 1.386765e+05 8.054643e+09 0.00000 1 87.H;87.C;87.N 0 0 0
307 363.499 225.181 44.529 0.091 0.094 0.222 8.517 180.066 132.109 1494.021 1460.181 179.839 1.216 0.916 1.428 4.999 5.941 5.766 355 371 217 233 36 52 3.162573e+07 1.420752e+05 6.538453e+09 0.00000 1 116.H;116.C;116.N 0 0 0
309 578.438 224.878 315.098 0.240 0.201 0.306 7.045 180.079 114.142 2377.446 1458.219 1272.592 1.190 0.883 1.411 4.890 5.725 5.698 572 584 218 230 307 323 1.269768e+07 1.418361e+05 2.169201e+09 0.00000 1 117.H;;117.N 0 0 0
311 559.071 227.636 273.007 0.211 0.429 4.616 7.178 179.961 116.937 2297.845 1476.102 1102.599 0.740 0.614 1.677 3.040 3.979 6.772 558 560 225 229 271 275 2.999245e+06 1.477413e+05 2.222817e+07 0.00000 1 134.H;133.C;134.N 0 0 0
312 352.839 229.720 196.386 0.193 0.234 0.644 8.590 179.871 122.025 1450.210 1489.613 793.148 1.226 0.778 1.513 5.041 5.047 6.112 345 359 222 236 188 204 1.054309e+07 1.408879e+05 1.882921e+09 0.00000 1 85.H;84.C;85.N 0 0 0
313 458.411 230.139 201.355 0.104 0.075 0.153 7.867 179.853 121.695 1884.120 1492.330 813.218 1.432 0.902 1.395 5.887 5.847 5.632 450 466 222 238 193 209 3.627308e+07 1.400084e+05 8.101766e+09 0.00000 1 84.H;84.C;84.N 0 0 0
315 370.654 232.210 253.626 0.082 0.077 0.170 8.468 179.764 118.224 1523.428 1505.763 1024.324 1.282 0.854 1.419 5.269 5.535 5.730 362 378 224 240 245 261 3.449429e+07 1.406505e+05 6.933601e+09 0.00000 1 83.H;83.C;83.N 0 0 0
324 579.314 242.149 243.597 0.099 0.110 0.260 7.039 179.337 118.890 2381.047 1570.212 983.818 1.315 0.925 1.490 5.404 5.999 6.017 571 587 234 250 235 251 2.604581e+07 1.399544e+05 6.155566e+09 0.00000 1 137.H;137.C;137.N 0 0 0
325 253.255 242.056 247.241 0.160 0.116 0.285 9.272 179.341 118.648 1040.905 1569.608 998.537 1.407 0.803 1.415 5.781 5.206 5.713 245 261 234 250 239 255 1.634203e+07 1.392389e+05 3.690524e+09 0.00000 1 136.H;136.C;136.N 0 0 0
326 472.867 242.149 325.293 0.145 0.256 0.620 7.768 179.337 113.465 1943.535 1570.212 1313.767 1.094 0.853 1.507 4.498 5.531 6.088 466 478 234 250 317 333 9.253504e+06 1.386725e+05 1.794680e+09 0.00000 1 138.H;137.C;138.N 0 0 0
328 437.092 243.918 223.477 0.146 0.144 0.546 8.013 179.261 120.226 1796.498 1581.683 902.563 1.251 0.746 1.381 5.141 4.836 5.577 429 445 237 249 216 230 1.180362e+07 1.400604e+05 1.968271e+09 0.00000 1 95.H;94.C;95.N 0 0 0
331 480.752 244.058 265.297 0.056 0.059 0.132 7.714 179.255 117.449 1975.944 1582.588 1071.460 1.246 0.864 1.396 5.123 5.602 5.637 472 488 236 252 257 273 3.810132e+07 1.398224e+05 7.651112e+09 0.00000 1 94.H;94.C;94.N 0 0 0
333 305.529 245.757 279.528 0.099 0.081 0.191 8.914 179.182 116.504 1255.760 1593.606 1128.935 1.335 0.859 1.406 5.488 5.567 5.679 297 313 237 253 271 287 3.565279e+07 1.420949e+05 7.389703e+09 0.00000 1 104.H;104.C;104.N 0 0 0
334 441.035 245.757 289.000 0.128 0.215 0.244 7.986 179.182 115.875 1812.702 1593.606 1167.191 1.285 0.896 1.390 5.283 5.808 5.615 433 449 238 252 280 297 1.403007e+07 1.387774e+05 2.758927e+09 0.00000 1 105.H;104.C;105.N 0 0 0
335 345.831 248.341 244.410 0.060 0.094 0.173 8.638 179.071 118.836 1421.402 1610.360 987.103 1.235 0.851 1.402 5.074 5.516 5.664 337 353 240 256 236 252 3.576362e+07 1.412145e+05 7.211397e+09 0.00000 1 90.H;90.C;90.N 0 0 0
336 455.053 248.155 376.208 0.132 0.214 0.499 7.890 179.079 110.084 1870.317 1609.153 1519.399 1.120 0.802 1.505 4.602 5.202 6.079 449 461 241 255 368 384 9.947811e+06 1.380962e+05 1.697550e+09 0.00000 1 91.H;90.C;91.N 0 0 0
338 333.419 252.135 188.570 0.062 0.069 0.151 8.723 178.908 122.544 1370.389 1634.962 761.582 1.210 0.934 1.397 4.974 6.059 5.641 325 341 244 260 180 196 4.221819e+07 1.415668e+05 9.078011e+09 0.00000 1 107.H;106.C;107.N 0 0 0
339 298.667 251.576 212.951 0.071 0.113 0.099 8.961 178.932 120.925 1227.553 1631.340 860.050 1.239 0.880 1.370 5.092 5.704 5.532 290 306 243 259 204 220 3.515298e+07 1.408938e+05 6.938856e+09 0.00000 1 97.H;97.C;97.N 0 0 0
342 427.601 251.623 355.441 0.226 0.247 0.539 8.078 178.930 111.463 1757.488 1631.642 1435.528 1.207 0.793 1.418 4.963 5.141 5.726 420 434 244 258 347 363 1.241169e+07 1.424582e+05 2.368043e+09 0.00000 1 98.H;97.C;98.N 0 0 0
344 491.557 251.623 400.092 0.183 0.235 0.239 7.640 178.930 108.498 2020.355 1631.642 1615.860 1.215 0.877 1.405 4.995 5.684 5.673 483 499 243 259 392 408 1.605694e+07 1.422687e+05 3.200595e+09 0.00000 1 108.H;107.C;108.N 0 0 0
349 497.252 254.974 215.059 0.147 0.106 0.170 7.601 178.786 120.785 2043.761 1653.376 868.564 1.432 0.858 1.378 5.886 5.563 5.567 489 505 246 262 207 223 2.018654e+07 1.382801e+05 4.267248e+09 0.00000 1 106.H;106.C;106.N 0 0 0
355 439.721 257.954 239.726 0.056 0.066 0.146 7.995 178.658 119.147 1807.301 1672.696 968.187 1.190 0.862 1.407 4.891 5.592 5.684 433 445 249 265 231 247 3.329757e+07 1.394065e+05 6.133943e+09 0.00000 1 124.H;124.C;124.N 0 0 0
357 333.127 258.070 267.977 0.199 0.230 0.376 8.725 178.653 117.271 1369.189 1673.451 1082.286 1.262 0.870 1.441 5.189 5.640 5.818 325 341 251 265 259 275 9.757249e+06 1.386510e+05 2.163697e+09 0.00000 1 125.H;124.C;125.N 0 0 0
362 442.933 260.072 224.622 0.152 0.223 5.911 7.973 178.567 120.150 1820.504 1686.431 907.185 0.912 0.670 2.130 3.747 4.343 8.604 436 448 255 265 215 233 6.873561e+06 1.513907e+05 1.441764e+09 0.00000 1 89.H;88.C;89.N 0 0 0
367 482.504 260.700 208.162 0.150 0.116 0.174 7.702 178.540 121.243 1983.146 1690.506 840.709 1.324 0.822 1.426 5.440 5.328 5.758 474 490 252 268 200 216 2.463069e+07 1.417094e+05 5.174192e+09 0.00000 1 88.H;88.C;88.N 0 0 0
368 442.933 261.143 224.125 0.265 0.514 1.062 7.973 178.521 120.183 1820.504 1693.374 905.178 1.254 1.012 1.875 5.153 6.560 7.571 435 449 253 269 216 232 6.731845e+06 1.454939e+05 3.150453e+09 0.00000 1 89.H;88.C;89.N 0 0 0
374 311.662 262.074 298.066 0.215 0.488 1.153 8.872 178.481 115.273 1280.967 1699.411 1203.804 0.743 0.810 1.599 3.052 5.252 6.459 308 314 258 266 294 302 4.608450e+06 1.538714e+05 2.678913e+08 0.00000 1 154.H;153.C;154.N 0 0 0
376 290.343 262.539 259.424 0.163 0.221 0.339 9.018 178.461 117.839 1193.344 1702.430 1047.740 1.358 0.866 1.414 5.582 5.614 5.712 282 298 254 270 251 267 1.893410e+07 1.422430e+05 4.288153e+09 0.00000 1 153.H;153.C;153.N 0 0 0
381 343.932 265.891 189.157 0.283 0.411 6.162 8.651 178.317 122.505 1413.600 1724.164 763.954 0.925 0.678 2.029 3.802 4.398 8.196 341 345 262 268 184 194 3.689576e+06 1.439703e+05 1.839092e+08 0.00000 1 135.H;134.C;135.N 0 0 0
382 437.384 265.891 223.462 0.074 0.052 0.173 8.011 178.317 120.227 1797.698 1724.164 902.502 1.287 0.801 1.426 5.290 5.193 5.760 429 445 257 273 215 231 3.957727e+07 1.418276e+05 8.162489e+09 0.00000 1 95.H;95.C;95.N 0 0 0
383 424.097 266.077 226.700 0.124 0.232 0.515 8.102 178.309 120.012 1743.084 1725.372 915.578 1.118 0.915 1.477 4.595 5.931 5.967 418 430 260 272 218 234 1.089256e+07 1.398507e+05 1.886517e+09 0.00000 1 96.H;95.C;96.N 0 0 0
385 558.866 266.536 273.007 1.058 0.676 3.734 7.179 178.289 116.937 2297.003 1728.348 1102.599 1.606 0.881 2.208 6.599 5.716 8.916 553 563 262 270 267 279 3.347398e+06 1.394632e+05 4.888061e+08 0.00000 1 134.H;134.C;134.N 0 0 0
387 422.636 267.520 258.114 0.531 0.371 0.617 8.112 178.247 117.926 1737.083 1734.730 1042.449 1.564 0.707 1.565 6.427 4.587 6.319 412 432 261 273 250 266 8.022328e+06 1.430531e+05 2.149509e+09 0.00000 1 131.H;131.C;131.N 0 0 0
388 351.671 266.519 332.928 0.126 0.176 0.139 8.598 178.290 112.958 1445.408 1728.240 1344.602 1.329 0.883 1.356 5.462 5.723 5.478 343 359 258 274 324 340 2.536637e+07 1.416808e+05 5.263492e+09 0.00000 1 18.H;17.C;18.N 0 0 0
390 297.060 268.451 155.184 0.311 0.808 0.861 8.972 178.207 124.761 1220.951 1740.767 626.744 1.189 0.865 1.408 4.887 5.610 5.688 291 303 263 273 150 160 4.939745e+06 1.414205e+05 6.516774e+08 0.00000 1 132.H;131.C;132.N 0 0 0
395 441.327 269.313 290.009 0.396 2.451 1.784 7.984 178.170 115.808 1813.902 1746.352 1171.265 0.980 1.437 1.898 4.026 9.317 7.664 438 444 260 278 284 296 -3.636457e+06 1.396468e+05 -6.267574e+08 0.00000 1 105.H;105.C;105.N 0 0 0
400 357.658 270.011 244.214 0.248 0.183 0.401 8.557 178.140 118.849 1470.015 1750.880 986.312 1.285 0.827 1.406 5.282 5.364 5.680 349 365 262 278 237 251 1.107814e+07 1.411126e+05 2.510700e+09 0.00000 1 93.H;;93.N 0 0 0
401 430.667 270.639 180.709 0.057 0.089 0.131 8.057 178.113 123.066 1770.091 1754.955 729.834 1.209 0.866 1.403 4.969 5.616 5.668 422 438 262 278 172 188 3.890126e+07 1.410767e+05 7.990572e+09 0.00000 1 92.H;92.C;92.N 0 0 0
406 593.770 273.712 240.012 0.077 0.096 0.222 6.940 177.981 119.128 2440.462 1774.878 969.343 1.138 0.702 1.593 4.677 4.550 6.435 587 599 267 279 230 250 2.057929e+07 1.395350e+05 3.432388e+09 0.00000 1 140.H;140.C;140.N 0 0 0
410 359.264 275.062 183.149 0.044 0.054 0.104 8.546 177.923 122.904 1476.616 1783.632 739.687 1.207 0.907 1.523 4.962 5.882 6.151 351 367 267 283 175 191 4.457282e+07 1.389061e+05 9.868028e+09 0.00000 1 53.H;53.C;53.N 0 0 0
411 352.693 274.945 197.470 0.050 0.055 0.278 8.591 177.928 121.953 1449.610 1782.878 797.527 1.125 0.805 1.701 4.624 5.221 6.871 346 358 266 282 187 207 3.508939e+07 1.397139e+05 7.601130e+09 0.00000 1 85.H;85.C;85.N 0 0 0
413 484.840 275.085 290.370 0.156 0.128 0.450 7.686 177.922 115.784 1992.748 1783.783 1172.725 1.343 0.772 1.474 5.520 5.003 5.952 476 492 267 283 282 298 1.397122e+07 1.388776e+05 2.950152e+09 0.00000 1 54.H;53.C;54.N 0 0 0
428 405.552 278.251 198.313 0.092 0.063 0.098 8.229 177.786 121.897 1666.865 1804.310 800.932 1.541 0.907 1.384 6.333 5.881 5.588 395 415 270 286 190 206 5.199254e+07 1.405242e+05 1.305488e+10 0.00000 1 28.H;28.C;28.N 0 0 0
430 422.928 278.483 225.134 0.060 0.311 0.140 8.110 177.776 120.116 1738.283 1805.820 909.253 1.192 1.227 1.394 4.900 7.957 5.630 416 428 266 290 217 233 2.718117e+07 1.391927e+05 6.885167e+09 0.00000 1 86.H;86.C;86.N 0 0 0
444 357.950 278.134 244.018 0.109 0.138 0.203 8.555 177.791 118.862 1471.215 1803.556 985.521 1.342 0.874 1.427 5.515 5.666 5.762 349 365 270 286 236 252 1.764256e+07 1.376517e+05 3.998093e+09 0.00000 1 93.H;93.C;93.N 0 0 0
445 480.168 277.808 264.529 0.122 0.254 1.440 7.718 177.805 117.500 1973.543 1801.443 1068.358 0.878 0.744 1.724 3.610 4.826 6.962 474 486 272 282 257 271 7.903638e+06 1.435904e+05 1.089914e+09 0.00000 1 94.H;93.C;94.N 0 0 0
446 480.898 278.018 265.011 0.113 0.179 3.128 7.713 177.796 117.468 1976.544 1802.801 1070.304 0.879 0.675 1.969 3.612 4.379 7.952 474 486 273 283 256 274 7.939384e+06 1.453373e+05 1.268209e+09 0.00000 1 94.H;93.C;94.N 0 0 0
449 549.673 278.158 410.197 0.184 0.154 0.250 7.242 177.790 107.827 2259.216 1803.707 1656.670 1.371 0.908 1.448 5.637 5.887 5.846 541 557 270 286 402 418 1.822193e+07 1.399956e+05 4.152421e+09 0.00000 1 29.H;28.C;29.N 0 0 0
458 494.186 279.065 238.296 0.154 0.171 0.514 7.622 177.751 119.242 2031.158 1809.593 962.410 1.106 0.759 1.429 4.547 4.922 5.773 488 500 273 285 231 245 9.964969e+06 1.386851e+05 1.462319e+09 0.00000 1 87.H;86.C;87.N 0 0 0
461 318.379 279.996 188.404 0.582 0.106 0.603 8.826 177.711 122.555 1308.574 1815.630 760.913 2.284 0.785 1.843 9.386 5.093 7.442 306 330 271 287 178 198 1.693439e+07 1.389920e+05 6.184685e+09 0.00000 1 82.H;82.C;82.N 0 0 0
470 370.654 279.927 253.551 0.108 0.109 0.486 8.468 177.714 118.229 1523.428 1815.178 1024.020 0.984 0.731 1.501 4.046 4.738 6.062 364 376 273 285 245 261 1.537910e+07 1.419422e+05 2.304690e+09 0.00000 1 83.H;82.C;83.N 0 0 0
471 610.416 280.462 299.978 0.152 0.182 0.152 6.826 177.691 115.146 2508.880 1818.649 1211.528 1.437 0.876 1.395 5.905 5.680 5.634 602 618 272 288 291 307 2.340649e+07 1.406424e+05 5.199236e+09 0.00000 1 109.H;109.C;109.N 0 0 0
472 132.497 279.554 340.201 0.278 0.545 0.528 10.099 177.730 112.475 544.579 1812.763 1373.979 1.067 0.906 1.393 4.386 5.877 5.625 126 138 272 286 334 346 8.448500e+06 1.435603e+05 1.331309e+09 0.00000 1 128.H;127.C;128.N 0 0 0
493 429.499 280.788 337.581 0.261 0.211 0.884 8.065 177.677 112.649 1765.290 1820.762 1363.396 1.056 0.722 1.427 4.339 4.685 5.762 423 435 275 285 330 344 1.014602e+07 1.503014e+05 1.388693e+09 0.00000 1 110.H;109.C;110.N 0 0 0
511 344.078 283.069 188.901 0.186 0.164 0.376 8.650 177.579 122.522 1414.201 1835.554 762.920 1.398 0.813 1.551 5.748 5.269 6.263 336 352 275 291 180 196 1.181087e+07 1.375117e+05 3.053353e+09 0.00000 1 135.H;135.C;135.N 0 0 0
519 253.547 283.441 246.172 0.769 0.569 1.111 9.270 177.563 118.719 1042.106 1837.969 994.218 1.470 0.798 1.769 6.040 5.172 7.145 247 259 278 288 237 255 6.050250e+06 1.418145e+05 1.186596e+09 0.00000 1 136.H;135.C;136.N 0 0 0
540 321.737 285.815 204.578 0.041 0.054 0.121 8.803 177.461 121.481 1322.377 1853.364 826.234 1.249 0.907 1.444 5.134 5.882 5.833 313 329 277 293 196 212 5.362927e+07 1.403578e+05 1.185654e+10 0.00000 1 34.H;34.C;34.N 0 0 0
541 402.632 285.839 271.441 0.078 0.089 0.268 8.249 177.460 117.041 1654.862 1853.515 1096.274 1.134 0.815 1.430 4.661 5.284 5.774 396 408 277 293 263 279 2.518455e+07 1.411372e+05 4.097451e+09 0.00000 1 35.H;34.C;35.N 0 0 0
543 443.079 287.026 224.471 0.072 0.069 0.234 7.972 177.409 120.160 1821.104 1861.212 906.577 1.395 0.838 1.452 5.735 5.435 5.865 435 451 279 295 216 232 3.016373e+07 1.397079e+05 6.481646e+09 0.00000 1 89.H;89.C;89.N 0 0 0
545 345.685 287.165 244.365 0.153 0.175 0.818 8.639 177.403 118.839 1420.802 1862.118 986.920 1.079 0.766 1.792 4.435 4.967 7.239 339 351 280 294 234 254 1.148872e+07 1.412940e+05 2.442211e+09 0.00000 1 90.H;89.C;90.N 0 0 0
547 439.429 287.352 296.003 0.931 0.294 24.368 7.997 177.395 115.410 1806.100 1863.326 1195.472 1.015 0.390 2.269 4.170 2.530 9.163 438 440 286 288 293 299 3.518072e+06 1.816667e+05 2.196816e+07 0.00000 1 119.H;;119.N 0 0 0
552 485.570 290.215 163.210 0.080 0.056 0.089 7.681 177.272 124.228 1995.749 1881.890 659.161 1.387 0.861 1.390 5.700 5.581 5.614 477 493 282 298 155 171 4.919734e+07 1.408353e+05 1.037728e+10 0.00000 1 118.H;118.C;118.N 0 0 0
553 437.384 290.145 300.129 0.139 0.174 0.360 8.011 177.275 115.136 1797.698 1881.438 1212.137 0.983 0.806 1.505 4.040 5.226 6.078 431 443 283 297 292 308 1.281793e+07 1.424071e+05 2.033417e+09 0.00000 1 119.H;;119.N 0 0 0
562 436.654 292.496 275.341 0.021 0.038 0.049 8.016 177.174 116.782 1794.698 1896.682 1112.027 1.205 0.866 1.397 4.952 5.615 5.644 428 444 284 300 267 283 1.142658e+08 1.422925e+05 2.212175e+10 0.00000 1 15.H;15.C;15.N 0 0 0
564 259.095 292.775 214.803 0.049 0.117 0.118 9.232 177.162 120.802 1064.911 1898.493 867.530 1.221 1.063 1.397 5.019 6.890 5.642 251 267 282 302 206 222 3.552546e+07 1.387893e+05 9.213363e+09 0.00000 1 16.H;15.C;16.N 0 0 0
565 380.437 293.078 222.860 0.006 0.006 0.013 8.401 177.149 120.267 1563.639 1900.455 900.069 0.991 0.794 1.399 4.073 5.151 5.649 374 386 285 301 214 230 3.241531e+08 1.421577e+05 4.364721e+10 0.00000 1 3.H;2.C;3.N 0 0 0
574 342.618 296.220 350.336 0.048 0.052 0.100 8.660 177.014 111.802 1408.199 1920.831 1414.910 1.282 0.869 1.390 5.271 5.633 5.615 334 350 288 304 342 358 5.305327e+07 1.402484e+05 1.070294e+10 0.00000 1 10.H;9.C;10.N 0 0 0
578 265.666 297.616 114.072 0.270 0.318 0.300 9.187 176.954 127.491 1091.918 1929.887 460.705 1.388 0.916 1.433 5.705 5.939 5.787 257 273 289 305 106 122 1.292779e+07 1.406692e+05 2.996816e+09 0.00000 1 150.H;149.C;150.N 0 0 0
579 321.445 298.105 195.106 0.205 0.075 0.157 8.805 176.933 122.110 1321.177 1933.057 787.978 1.526 0.761 1.400 6.274 4.937 5.655 313 329 290 306 187 203 2.437717e+07 1.414721e+05 5.554659e+09 0.00000 1 142.H;142.C;142.N 0 0 0
581 376.787 297.872 271.983 0.097 0.238 0.238 8.426 176.943 117.005 1548.635 1931.548 1098.464 1.085 1.103 1.478 4.461 7.154 5.970 370 382 289 305 263 279 1.651286e+07 1.400027e+05 3.159999e+09 0.00000 1 143.H;142.C;143.N 0 0 0
584 330.061 299.991 114.795 0.135 0.182 0.351 8.746 176.852 127.443 1356.586 1945.283 463.625 1.249 0.879 1.411 5.134 5.699 5.699 322 338 291 307 106 122 1.219202e+07 1.381664e+05 2.690355e+09 0.00000 1 114.H;113.C;114.N 0 0 0
585 428.477 300.014 174.911 0.154 0.082 0.201 8.072 176.851 123.451 1761.089 1945.434 706.418 1.280 0.780 1.525 5.259 5.057 6.160 420 436 292 308 166 182 2.195266e+07 1.402492e+05 5.111802e+09 0.00000 1 113.H;113.C;113.N 0 0 0
591 168.710 300.922 158.542 0.169 0.113 0.305 9.851 176.812 124.538 693.417 1951.320 640.307 1.530 0.893 1.409 6.289 5.788 5.690 160 176 292 308 150 166 2.158603e+07 1.401002e+05 5.100918e+09 0.00000 1 157.H;157.C;157.N 0 0 0
592 372.844 300.991 292.027 0.091 0.161 0.399 8.453 176.809 115.674 1532.431 1951.773 1179.415 0.951 0.776 1.559 3.908 5.035 6.295 366 378 294 306 284 300 1.080551e+07 1.388090e+05 1.917411e+09 0.00000 1 158.H;157.C;158.N 0 0 0
600 455.053 302.598 375.982 0.166 0.327 0.319 7.890 176.740 110.099 1870.317 1962.187 1518.487 1.306 0.871 1.417 5.369 5.645 5.723 447 463 295 309 367 383 1.124681e+07 1.390807e+05 2.217191e+09 0.00000 1 91.H;91.C;91.N 0 0 0
601 410.809 303.901 197.862 0.027 0.042 0.144 8.193 176.684 121.927 1688.470 1970.640 799.108 0.929 0.748 1.744 3.818 4.850 7.045 404 416 297 309 188 206 4.222090e+07 1.420686e+05 7.399337e+09 0.00000 1 100.H;100.C;100.N 0 0 0
602 408.035 304.110 214.367 0.007 0.013 0.044 8.212 176.675 120.831 1677.068 1971.998 865.767 1.062 0.845 1.610 4.366 5.480 6.502 402 414 296 312 204 224 1.668736e+08 1.392821e+05 3.252397e+10 0.00000 1 46.H;46.C;46.N 0 0 0
603 369.340 303.529 238.100 0.047 0.077 0.068 8.477 176.700 119.255 1518.027 1968.225 961.619 1.205 0.871 1.386 4.952 5.649 5.597 361 377 295 311 230 246 5.507204e+07 1.413166e+05 1.050482e+10 0.00000 1 47.H;46.C;47.N 0 0 0
604 539.159 303.668 312.929 0.127 0.174 0.228 7.314 176.694 114.286 2216.005 1969.130 1263.834 1.290 0.798 1.408 5.304 5.173 5.685 531 547 296 310 304 320 1.602418e+07 1.398048e+05 2.965852e+09 0.00000 1 101.H;100.C;101.N 0 0 0
605 423.805 306.112 187.862 0.090 0.099 0.206 8.104 176.589 122.591 1741.884 1984.978 758.723 1.215 0.780 1.410 4.993 5.060 5.695 415 431 298 314 179 195 1.896360e+07 1.391372e+05 4.079261e+09 0.00000 1 68.H;68.C;68.N 0 0 0
606 290.636 305.856 192.184 0.180 0.126 0.253 9.016 176.600 122.304 1194.545 1983.318 776.179 1.351 0.807 1.420 5.553 5.232 5.736 282 298 297 313 184 200 1.680836e+07 1.388724e+05 3.653912e+09 0.00000 1 103.H;103.C;103.N 0 0 0
607 305.675 305.810 279.543 0.153 0.181 0.553 8.913 176.602 116.503 1256.360 1983.016 1128.996 1.110 0.804 1.445 4.562 5.212 5.835 299 311 297 313 271 287 1.284583e+07 1.417542e+05 2.176990e+09 0.00000 1 104.H;103.C;104.N 0 0 0
609 485.424 306.671 163.542 0.231 0.228 0.543 7.682 176.565 124.206 1995.149 1988.601 660.499 1.389 0.848 1.428 5.710 5.498 5.766 477 493 298 314 155 171 1.462611e+07 1.438735e+05 2.918156e+09 0.00000 1 118.H;117.C;118.N 0 0 0
610 408.765 306.927 182.998 0.356 0.084 34.423 8.207 176.554 122.914 1680.068 1990.261 739.079 0.710 0.227 2.348 2.920 1.470 9.483 407 409 305 307 180 184 -3.413157e+06 2.043075e+05 -8.985736e+06 0.00000 1 156.H;;156.N 0 0 0
612 578.438 306.904 315.188 0.069 0.055 0.095 7.045 176.555 114.136 2377.446 1990.110 1272.957 1.275 0.862 1.376 5.239 5.589 5.559 570 586 298 314 307 323 4.238461e+07 1.398422e+05 8.428011e+09 0.00000 1 117.H;117.C;117.N 0 0 0
613 409.495 307.253 317.266 0.220 0.126 0.203 8.202 176.540 113.998 1683.069 1992.374 1281.350 1.607 0.868 1.402 6.603 5.628 5.662 399 419 299 315 309 325 2.335913e+07 1.400180e+05 6.297071e+09 0.00000 1 64.H;64.C;64.N 0 0 0
614 226.241 307.230 320.639 0.281 0.232 0.679 9.457 176.541 113.774 929.877 1992.223 1294.973 1.493 0.809 1.580 6.138 5.245 6.382 218 234 300 314 311 329 1.032480e+07 1.388887e+05 2.322579e+09 0.00000 1 65.H;64.C;65.N 0 0 0
622 385.840 308.929 214.743 0.001 0.003 0.006 8.364 176.468 120.806 1585.844 2003.241 867.287 0.959 0.870 1.425 3.940 5.644 5.755 379 391 300 316 206 222 7.913297e+08 1.396941e+05 1.158475e+11 0.00000 1 4.H;4.C;4.N 0 0 0
626 589.244 309.092 260.448 0.076 0.129 0.287 6.971 176.461 117.771 2421.857 2004.298 1051.876 1.114 0.985 1.430 4.577 6.386 5.776 583 595 299 319 252 268 2.377378e+07 1.411498e+05 5.228454e+09 0.00000 1 74.H;74.C;74.N 0 0 0
627 383.357 308.556 376.976 0.023 0.038 0.033 8.381 176.484 110.033 1575.642 2000.826 1522.501 1.153 0.887 1.401 4.740 5.751 5.659 377 389 300 316 368 384 1.116476e+08 1.418363e+05 1.957824e+10 0.00000 1 50.H;49.C;50.N 0 0 0
636 380.291 309.697 222.679 0.003 0.007 0.015 8.402 176.435 120.279 1563.038 2008.222 899.339 0.912 0.839 1.571 3.749 5.443 6.346 374 386 301 317 212 232 4.346499e+08 1.418528e+05 7.192507e+10 0.00000 1 3.H;3.C;3.N 0 0 0
638 416.942 310.139 233.597 0.004 0.009 0.024 8.151 176.416 119.554 1713.677 2011.090 943.434 1.003 0.861 1.466 4.121 5.586 5.919 410 422 302 318 225 241 2.696528e+08 1.400579e+05 4.171618e+10 0.00000 1 49.H;49.C;49.N 0 0 0
645 187.400 311.443 221.143 0.088 0.108 0.114 9.723 176.360 120.381 770.236 2019.542 893.136 1.305 0.841 1.387 5.364 5.455 5.600 179 195 303 319 213 229 3.458770e+07 1.414091e+05 7.037313e+09 0.00000 1 12.H;11.C;12.N 0 0 0
650 300.711 311.000 321.769 0.142 0.086 0.191 8.947 176.379 113.699 1235.955 2016.674 1299.535 1.410 0.821 1.393 5.794 5.325 5.626 292 308 303 319 313 329 2.286304e+07 1.387365e+05 4.823296e+09 0.00000 1 81.H;81.C;81.N 0 0 0
652 368.317 311.629 152.323 0.034 0.051 0.074 8.484 176.352 124.951 1513.826 2020.750 615.188 1.255 0.869 1.391 5.159 5.635 5.619 360 376 303 319 144 160 7.114407e+07 1.408565e+05 1.417518e+10 0.00000 1 7.H;6.C;7.N 0 0 0
653 417.088 312.513 182.516 0.040 0.221 0.366 8.150 176.314 122.946 1714.277 2026.485 737.132 0.920 0.939 1.571 3.781 6.087 6.343 411 423 304 320 173 191 2.376628e+07 1.425571e+05 5.962151e+09 0.00000 1 146.H;146.C;146.N 0 0 0
654 317.649 311.419 189.157 0.187 0.271 0.515 8.831 176.361 122.505 1305.573 2019.391 763.954 1.081 0.640 1.519 4.444 4.147 6.133 311 323 305 317 181 197 1.022078e+07 1.489551e+05 1.703554e+09 0.00000 1 82.H;81.C;82.N 0 0 0
655 534.195 311.536 264.318 0.016 0.032 0.041 7.348 176.356 117.514 2195.600 2020.146 1067.507 1.183 0.866 1.390 4.862 5.615 5.613 528 540 303 319 256 272 1.288312e+08 1.415455e+05 2.194417e+10 0.00000 1 11.H;11.C;11.N 0 0 0
657 281.290 313.561 145.651 0.165 0.787 1.372 9.080 176.269 125.394 1156.135 2033.277 588.245 0.822 0.851 1.666 3.380 5.520 6.728 277 285 308 318 139 151 6.168281e+06 1.471610e+05 6.748675e+08 0.00000 1 63.H;62.C;63.N 0 0 0
659 198.206 312.932 173.827 0.282 0.245 0.519 9.649 176.296 123.523 814.648 2029.202 702.039 1.367 0.825 1.442 5.617 5.350 5.823 191 205 306 318 166 180 8.248224e+06 1.390735e+05 1.501570e+09 0.00000 1 147.H;146.C;147.N 0 0 0
660 411.101 312.886 174.746 0.004 0.010 0.016 8.191 176.298 123.462 1689.671 2028.900 705.749 1.021 0.992 1.444 4.197 6.435 5.831 405 417 302 322 166 182 3.131704e+08 1.389402e+05 5.981941e+10 0.00000 1 6.H;6.C;6.N 0 0 0
662 469.070 313.281 206.897 0.157 0.321 0.623 7.794 176.281 121.327 1927.931 2031.466 835.600 0.975 0.729 1.484 4.006 4.724 5.994 464 474 309 317 200 212 6.748292e+06 1.394549e+05 6.965365e+08 0.00000 1 67.H;67.C;67.N 0 0 0
663 273.843 313.095 219.773 0.081 0.072 0.150 9.131 176.289 120.472 1125.527 2030.259 887.601 1.416 0.849 1.425 5.821 5.508 5.757 265 281 305 321 211 227 3.013193e+07 1.384042e+05 7.100628e+09 0.00000 1 66.H;66.C;66.N 0 0 0
664 356.928 313.491 242.678 0.127 0.500 1.050 8.562 176.272 118.951 1467.014 2032.824 980.108 1.113 0.958 1.575 4.576 6.209 6.362 350 362 306 320 233 251 1.135164e+07 1.484207e+05 2.271116e+09 0.00000 1 73.H;73.C;73.N 0 0 0
667 229.016 314.143 103.621 0.071 0.153 0.386 9.438 176.244 128.185 941.280 2037.051 418.496 1.024 0.861 1.456 4.208 5.585 5.880 223 235 306 322 95 111 1.578453e+07 1.393210e+05 2.997327e+09 0.00000 1 62.H;62.C;62.N 0 0 0
673 359.556 314.841 183.601 0.125 0.045 0.426 8.544 176.214 122.874 1477.817 2041.579 741.511 1.326 0.608 1.965 5.452 3.943 7.935 351 367 308 320 171 195 2.935638e+07 1.477504e+05 7.810809e+09 0.00000 1 53.H;52.C;53.N 0 0 0
676 394.309 315.143 196.928 0.004 0.008 0.010 8.306 176.201 121.989 1620.653 2043.541 795.337 1.004 0.950 1.405 4.128 6.162 5.676 388 400 307 323 188 204 3.867408e+08 1.399585e+05 6.422620e+10 0.00000 1 5.H;5.C;5.N 0 0 0
679 288.591 315.423 212.168 0.765 0.438 0.494 9.030 176.189 120.977 1186.142 2045.352 856.887 1.656 0.824 1.372 6.805 5.341 5.539 279 297 309 321 206 218 8.222658e+06 1.441024e+05 1.578490e+09 0.00000 1 162.H;161.C;162.N 0 0 0
681 432.858 315.586 116.150 0.143 0.229 0.218 8.042 176.182 127.353 1779.094 2046.408 469.099 1.415 0.905 1.387 5.817 5.871 5.600 424 440 308 322 108 124 1.773837e+07 1.397386e+05 3.983455e+09 0.00000 1 161.H;161.C;161.N 0 0 0
701 410.809 319.147 302.448 0.112 0.124 0.417 8.193 176.029 114.982 1688.470 2069.501 1221.503 1.202 0.785 1.450 4.939 5.091 5.858 402 418 311 327 294 310 1.681283e+07 1.420593e+05 3.653972e+09 0.00000 1 139.H;139.C;139.N 0 0 0
702 377.809 319.799 164.039 0.028 0.039 0.071 8.419 176.001 124.173 1552.836 2073.728 662.506 1.072 0.757 1.429 4.405 4.907 5.771 371 383 313 325 156 172 5.209882e+07 1.394957e+05 7.707765e+09 0.00000 1 22.H;21.C;22.N 0 0 0
707 503.385 319.682 235.480 0.021 0.025 0.054 7.559 176.006 119.429 2068.967 2072.973 951.036 1.182 0.856 1.411 4.860 5.552 5.698 497 509 311 327 227 243 1.314607e+08 1.431655e+05 2.249676e+10 0.00000 1 21.H;21.C;21.N 0 0 0
709 593.186 319.729 239.214 0.277 0.425 0.983 6.944 176.004 119.181 2438.062 2073.275 966.120 1.054 0.763 1.537 4.334 4.945 6.206 588 598 314 324 234 244 5.431686e+06 1.402688e+05 6.012768e+08 0.00000 1 140.H;139.C;140.N 0 0 0
710 478.269 320.218 252.813 0.268 0.121 0.198 7.731 175.983 118.278 1965.741 2076.444 1021.040 1.433 0.812 1.375 5.890 5.264 5.555 470 486 312 328 244 260 2.167482e+07 1.462825e+05 4.747980e+09 0.00000 1 129.H;129.C;129.N 0 0 0
711 299.105 320.194 258.912 0.322 0.459 1.384 8.958 175.984 117.873 1229.353 2076.293 1045.672 1.025 0.724 1.707 4.212 4.695 6.894 295 303 317 323 253 263 3.978818e+06 1.406696e+05 3.135853e+08 0.00000 1 130.H;129.C;130.N 0 0 0
712 288.591 321.358 110.247 0.168 0.142 0.189 9.030 175.934 127.745 1186.142 2083.840 445.257 1.502 0.869 1.390 6.174 5.636 5.613 280 296 313 329 102 118 2.458265e+07 1.404229e+05 5.269425e+09 0.00000 1 151.H;151.C;151.N 0 0 0
717 295.746 321.521 332.853 0.280 0.422 0.522 8.981 175.927 112.963 1215.550 2084.897 1344.298 1.310 0.790 1.445 5.386 5.122 5.836 288 302 313 329 325 339 8.239292e+06 1.429009e+05 1.982714e+09 0.00000 1 152.H;151.C;152.N 0 0 0
718 468.778 321.894 356.812 0.142 0.222 0.378 7.796 175.911 111.372 1926.731 2087.312 1441.063 1.169 0.913 1.437 4.805 5.923 5.805 462 474 313 329 348 364 1.170471e+07 1.402542e+05 2.284041e+09 0.00000 1 111.H;111.C;111.N 0 0 0
719 379.561 322.755 145.983 0.041 0.047 0.063 8.407 175.874 125.372 1560.038 2092.896 589.583 1.143 0.822 1.390 4.697 5.328 5.614 373 385 314 330 137 153 5.670778e+07 1.412983e+05 9.512295e+09 0.00000 1 36.H;35.C;36.N 0 0 0
720 420.008 323.127 212.665 0.063 0.141 0.295 8.130 175.858 120.944 1726.280 2095.311 858.894 1.129 0.983 1.558 4.642 6.372 6.291 414 426 313 333 204 220 2.203587e+07 1.393047e+05 5.245788e+09 0.00000 1 56.H;56.C;56.N 0 0 0
723 555.805 323.057 260.282 0.195 0.309 0.684 7.200 175.861 117.782 2284.422 2094.858 1051.207 1.033 0.894 1.462 4.244 5.795 5.904 549 561 315 331 253 267 7.716531e+06 1.395183e+05 1.414697e+09 0.00000 1 57.H;;57.N 0 0 0
724 557.558 322.685 261.201 0.289 0.428 2.007 7.188 175.877 117.721 2291.624 2092.443 1054.917 0.965 0.770 1.552 3.968 4.991 6.267 551 563 317 327 255 267 6.952366e+06 1.549807e+05 9.923489e+08 0.00000 1 57.H;56.C;57.N 0 0 0
726 402.632 322.778 271.140 0.018 0.019 0.028 8.249 175.873 117.061 1654.862 2093.047 1095.058 1.183 0.849 1.382 4.862 5.508 5.581 396 408 314 330 263 279 1.380605e+08 1.404710e+05 2.366791e+10 0.00000 1 35.H;35.C;35.N 0 0 0
727 458.703 323.011 337.958 0.081 0.082 0.113 7.865 175.863 112.624 1885.321 2094.556 1364.916 1.291 0.942 1.400 5.305 6.108 5.654 450 466 315 331 329 345 3.128292e+07 1.385765e+05 7.169275e+09 0.00000 1 19.H;19.C;19.N 0 0 0
734 369.340 324.780 238.145 0.018 0.019 0.028 8.477 175.787 119.252 1518.027 2106.027 961.801 1.190 0.829 1.385 4.892 5.378 5.594 363 375 316 332 230 246 1.370659e+08 1.404923e+05 2.293570e+10 0.00000 1 47.H;47.C;47.N 0 0 0
736 352.109 324.361 332.822 0.306 0.866 1.403 8.595 175.805 112.965 1447.209 2103.311 1344.177 1.052 0.730 1.652 4.323 4.733 6.673 348 356 321 327 326 338 -4.439644e+06 1.484056e+05 -3.485446e+08 0.00000 1 18.H;18.C;18.N 0 0 0
737 396.061 324.687 390.078 0.028 0.053 0.063 8.294 175.791 109.163 1627.855 2105.424 1575.414 1.203 0.846 1.391 4.946 5.483 5.617 388 404 316 332 382 398 5.614993e+07 1.389921e+05 1.049533e+10 0.00000 1 48.H;;48.N 0 0 0
739 453.154 325.664 254.786 0.126 0.440 0.442 7.903 175.749 118.147 1862.515 2111.763 1029.007 1.018 1.023 1.437 4.184 6.633 5.804 447 459 316 334 247 261 1.044618e+07 1.399388e+05 1.980886e+09 0.00000 1 30.H;29.C;30.N 0 0 0
740 549.381 325.618 410.091 0.103 0.121 0.100 7.244 175.751 107.834 2258.016 2111.461 1656.244 1.378 0.940 1.372 5.665 6.096 5.543 541 557 317 333 402 418 3.609122e+07 1.412510e+05 8.727556e+09 0.00000 1 29.H;29.C;29.N 0 0 0
745 344.954 328.737 133.559 0.048 0.075 0.181 8.644 175.617 126.197 1417.801 2131.686 539.406 1.198 0.808 1.388 4.926 5.241 5.607 336 352 320 336 125 141 3.428274e+07 1.408313e+05 6.443839e+09 0.00000 1 14.H;13.C;14.N 0 0 0
746 324.804 328.807 163.933 0.019 0.030 0.040 8.782 175.614 124.180 1334.980 2132.139 662.080 1.187 0.867 1.390 4.878 5.625 5.615 318 330 320 336 155 171 8.774342e+07 1.388303e+05 1.508589e+10 0.00000 1 13.H;13.C;13.N 0 0 0
754 291.220 329.412 259.559 1.255 0.371 0.852 9.012 175.588 117.830 1196.945 2136.063 1048.287 2.915 0.789 1.507 11.982 5.116 6.088 276 306 322 336 251 267 8.651883e+06 1.409212e+05 4.519008e+09 0.00000 1 153.H;152.C;153.N 0 0 0
755 295.162 329.388 332.687 0.127 0.233 0.288 8.985 175.589 112.974 1213.149 2135.912 1343.629 1.343 0.928 1.413 5.518 6.019 5.705 287 303 321 337 324 340 1.807575e+07 1.393599e+05 4.224453e+09 0.00000 1 152.H;152.C;152.N 0 0 0
756 426.871 328.993 354.854 0.378 0.192 0.588 8.083 175.606 111.502 1754.487 2133.346 1433.156 1.648 0.719 1.517 6.773 4.664 6.127 419 433 322 334 346 362 7.741780e+06 1.379009e+05 1.358435e+09 0.00000 1 98.H;98.C;98.N 0 0 0
757 470.531 330.203 133.137 0.263 0.160 0.210 7.784 175.554 126.225 1933.933 2141.195 537.704 1.535 0.893 1.364 6.311 5.789 5.509 462 478 322 338 125 141 1.758267e+07 1.393523e+05 3.886372e+09 0.00000 1 78.H;78.C;78.N 0 0 0
760 290.343 330.459 192.169 0.167 0.212 0.261 9.018 175.543 122.305 1193.344 2142.855 776.118 1.244 0.770 1.372 5.114 4.995 5.543 282 298 322 338 184 200 1.549079e+07 1.428530e+05 2.932019e+09 0.00000 1 103.H;102.C;103.N 0 0 0
763 576.686 329.831 208.870 0.024 0.021 0.033 7.057 175.570 121.196 2370.244 2138.780 843.567 1.312 0.853 1.395 5.394 5.534 5.635 568 584 321 337 200 216 1.166313e+08 1.393529e+05 2.377167e+10 0.00000 1 31.H;31.C;31.N 0 0 0
768 300.711 329.854 259.062 0.330 0.150 0.244 8.947 175.569 117.863 1235.955 2138.931 1046.280 1.741 0.827 1.415 7.156 5.361 5.715 290 310 321 337 251 267 1.482459e+07 1.386822e+05 4.026817e+09 0.00000 1 130.H;130.C;130.N 0 0 0
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792 289.029 333.881 210.481 0.915 0.095 1.725 9.027 175.396 121.089 1187.943 2165.043 850.075 1.293 0.424 1.712 5.314 2.748 6.914 284 294 329 337 204 216 7.353703e+06 1.634008e+05 6.371528e+08 0.00000 1 162.H;162.C;162.N 0 0 0
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796 444.977 335.184 225.315 0.027 0.045 0.084 7.959 175.340 120.104 1828.906 2173.495 909.983 1.245 0.885 1.393 5.118 5.739 5.625 436 452 327 343 217 233 6.015943e+07 1.390725e+05 1.262807e+10 0.00000 1 27.H;27.C;27.N 0 0 0
797 360.724 335.394 318.832 0.327 0.373 0.613 8.536 175.331 113.894 1482.618 2174.853 1287.675 1.418 0.786 1.545 5.827 5.095 6.239 352 368 328 342 310 326 8.115964e+06 1.416919e+05 1.828923e+09 0.00000 1 126.H;126.C;126.N 0 0 0
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806 438.698 336.837 299.707 0.039 0.033 0.075 8.002 175.269 115.164 1803.100 2184.211 1210.434 1.350 0.821 1.416 5.548 5.323 5.718 430 446 328 344 291 307 6.819914e+07 1.395725e+05 1.400900e+10 0.00000 1 38.H;;38.N 0 0 0
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810 421.322 337.977 281.576 0.225 0.214 0.523 8.121 175.220 116.368 1731.681 2191.607 1137.206 1.246 0.936 1.420 5.121 6.071 5.735 413 429 329 345 274 288 1.230846e+07 1.416729e+05 3.027461e+09 0.00000 1 79.H;79.C;79.N 0 0 0
811 337.215 338.583 144.853 0.274 0.524 0.972 8.697 175.194 125.447 1385.993 2195.531 585.021 1.033 0.705 1.508 4.244 4.574 6.091 332 342 335 341 138 150 4.932200e+06 1.437605e+05 4.452033e+08 0.00000 1 122.H;;122.N 0 0 0
814 574.204 338.489 246.458 0.086 0.205 0.297 7.074 175.198 118.700 2360.042 2194.928 995.374 1.180 0.892 1.424 4.851 5.781 5.752 568 580 330 346 238 254 2.334149e+07 1.426482e+05 4.195118e+09 0.00000 1 121.H;121.C;121.N 0 0 0
821 429.061 342.051 338.214 0.097 0.127 0.247 8.068 175.045 112.607 1763.490 2218.020 1365.950 1.244 0.886 1.419 5.115 5.745 5.732 421 437 334 350 330 346 1.796141e+07 1.384569e+05 3.919213e+09 0.00000 1 110.H;110.C;110.N 0 0 0
822 469.800 341.958 357.068 0.297 0.440 1.732 7.789 175.049 111.355 1930.932 2217.417 1442.097 0.977 0.757 1.906 4.015 4.907 7.696 466 472 337 345 351 363 3.820922e+06 1.393751e+05 3.332828e+08 0.00000 1 111.H;110.C;111.N 0 0 0
832 288.591 345.891 110.654 0.222 0.170 0.435 9.030 174.880 127.718 1186.142 2242.925 446.899 1.236 0.831 1.414 5.079 5.388 5.709 281 295 337 353 102 118 1.300138e+07 1.413792e+05 2.429296e+09 0.00000 1 151.H;150.C;151.N 0 0 0
833 265.666 345.868 113.831 0.191 0.132 0.276 9.187 174.881 127.507 1091.918 2242.774 459.732 1.481 0.847 1.525 6.086 5.494 6.159 257 273 337 353 105 121 1.722334e+07 1.392678e+05 4.291881e+09 0.00000 1 150.H;150.C;150.N 0 0 0
834 164.913 346.031 151.961 0.166 0.323 0.840 9.877 174.874 124.975 677.813 2243.830 613.729 0.909 0.805 1.658 3.735 5.223 6.697 159 169 340 352 145 157 5.863454e+06 1.395473e+05 7.360653e+08 0.00000 1 112.H;112.C;112.N 0 0 0
836 438.406 346.380 299.436 0.037 0.042 0.085 8.004 174.859 115.182 1801.899 2246.094 1209.339 1.296 0.824 1.414 5.325 5.343 5.712 430 446 338 354 291 307 7.853863e+07 1.423716e+05 1.651390e+10 0.00000 1 119.H;119.C;119.N 0 0 0
837 376.787 345.728 369.928 0.107 0.208 0.211 8.426 174.887 110.501 1548.635 2241.868 1494.037 1.210 0.965 1.417 4.973 6.257 5.721 368 384 337 353 361 377 1.773700e+07 1.407870e+05 4.245777e+09 0.00000 1 39.H;38.C;39.N 0 0 0
838 401.756 346.962 475.900 0.148 0.226 0.471 8.255 174.834 103.464 1651.261 2249.867 1922.028 0.943 0.833 1.506 3.876 5.402 6.084 395 407 339 353 468 482 9.171735e+06 1.407750e+05 1.509990e+09 0.00000 1 120.H;119.C;120.N 0 0 0
839 199.520 348.312 174.204 0.226 0.405 0.735 9.640 174.776 123.498 820.049 2258.622 703.560 0.908 0.792 1.473 3.733 5.138 5.950 194 204 343 353 168 180 6.908226e+06 1.439530e+05 8.149210e+08 0.00000 1 147.H;147.C;147.N 0 0 0
841 382.627 348.009 259.183 0.298 2.784 0.607 8.386 174.789 117.855 1572.641 2256.660 1046.767 1.049 1.136 1.323 4.312 7.366 5.344 377 387 340 356 254 264 7.833824e+06 1.627849e+05 1.158255e+09 0.00000 1 42.H;42.C;42.N 0 0 0
842 396.207 347.055 264.423 0.090 8.539 1.101 8.293 174.830 117.507 1628.455 2250.471 1067.932 0.692 2.418 1.540 2.843 15.677 6.220 393 399 332 362 258 270 7.069741e+06 1.442378e+05 1.925899e+09 0.00000 1 43.H;42.C;43.N 0 0 0
843 481.920 348.056 479.620 0.309 0.443 4.313 7.706 174.787 103.217 1980.745 2256.961 1937.050 0.869 0.624 1.960 3.573 4.046 7.915 480 482 347 349 477 481 2.658534e+06 1.415575e+05 2.666451e+07 0.00000 1 148.H;147.C;148.N 0 0 0
844 390.804 348.824 278.684 1.265 0.364 1.729 8.330 174.754 116.560 1606.249 2261.942 1125.529 1.459 0.718 1.379 5.998 4.653 5.570 386 394 343 353 273 283 5.369366e+06 1.489486e+05 5.767295e+08 0.00000 1 41.H;41.C;41.N 0 0 0
854 389.490 351.361 367.594 0.012 0.015 0.026 8.339 174.645 110.656 1600.848 2278.394 1484.610 1.190 0.880 1.405 4.890 5.707 5.676 383 395 343 359 359 375 2.439602e+08 1.431602e+05 4.261962e+10 0.00000 1 44.H;44.C;44.N 0 0 0
856 411.831 351.990 92.583 0.039 0.041 0.120 8.186 174.618 128.918 1692.672 2282.469 373.915 1.321 0.843 1.406 5.431 5.467 5.680 403 419 343 359 84 100 5.083993e+07 1.396227e+05 1.046509e+10 0.00000 1 26.H;26.C;26.N 0 0 0
857 379.415 351.524 146.118 0.028 0.040 0.038 8.408 174.638 125.363 1559.438 2279.451 590.130 1.190 0.846 1.373 4.891 5.485 5.547 373 385 343 359 138 154 1.007975e+08 1.426434e+05 1.665512e+10 0.00000 1 36.H;36.C;36.N 0 0 0
858 444.977 351.966 225.224 0.043 0.052 0.114 7.959 174.619 120.110 1828.906 2282.318 909.618 1.258 0.834 1.398 5.172 5.405 5.647 436 452 343 359 217 233 3.876127e+07 1.383494e+05 7.754000e+09 0.00000 1 27.H;26.C;27.N 0 0 0
865 321.445 352.897 205.135 0.120 0.068 0.130 8.805 174.579 121.444 1321.177 2288.356 828.484 1.330 0.803 1.400 5.465 5.206 5.653 313 329 344 360 197 213 3.009349e+07 1.406445e+05 5.793478e+09 0.00000 1 34.H;;34.N 0 0 0
866 482.212 353.014 274.965 0.063 0.205 2.583 7.704 174.574 116.807 1981.945 2289.110 1110.506 0.644 0.800 1.997 2.647 5.187 8.064 478 486 347 359 264 284 1.070977e+07 1.567692e+05 1.491182e+09 0.00000 1 69.HE;; 0 0 0
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868 484.402 353.386 290.777 0.045 0.074 0.108 7.689 174.558 115.757 1990.948 2291.525 1174.367 1.093 0.841 1.484 4.492 5.454 5.992 478 490 345 361 282 298 4.785339e+07 1.415184e+05 9.207303e+09 0.00000 1 54.H;54.C;54.N 0 0 0
870 462.499 353.084 316.905 0.298 0.156 0.361 7.839 174.571 114.022 1900.925 2289.563 1279.890 1.272 0.750 1.449 5.230 4.865 5.851 454 470 347 359 308 324 1.115133e+07 1.407145e+05 2.120498e+09 0.00000 1 55.H;54.C;55.N 0 0 0
871 512.876 353.922 167.743 0.055 0.059 0.118 7.494 174.535 123.927 2107.977 2294.997 677.468 1.347 0.858 1.387 5.538 5.562 5.600 504 520 345 361 159 175 3.793990e+07 1.386138e+05 8.150892e+09 0.00000 1 80.H;80.C;80.N 0 0 0
873 308.158 354.224 243.039 0.133 0.211 0.239 8.896 174.522 118.927 1266.563 2296.959 981.568 1.293 0.964 1.461 5.313 6.251 5.902 300 316 346 362 235 251 1.600298e+07 1.389143e+05 3.643797e+09 0.00000 1 72.H;72.C;72.N 0 0 0
874 300.711 353.572 322.567 0.252 0.389 0.599 8.947 174.550 113.646 1235.955 2292.733 1302.758 1.312 0.874 1.385 5.392 5.665 5.595 292 308 346 360 315 329 1.062433e+07 1.432459e+05 2.023529e+09 0.00000 1 81.H;80.C;81.N 0 0 0
877 470.531 355.807 133.483 0.549 0.274 0.804 7.784 174.454 126.202 1933.933 2307.222 539.102 1.575 0.849 1.487 6.472 5.506 6.006 461 479 348 362 126 140 9.692903e+06 1.418965e+05 2.406070e+09 0.00000 1 78.H;77.C;78.N 0 0 0
880 448.336 355.691 260.177 0.270 0.269 0.499 7.936 174.459 117.789 1842.710 2306.468 1050.781 1.177 0.759 1.468 4.839 4.922 5.928 442 454 349 361 252 268 9.530459e+06 1.434391e+05 1.594689e+09 0.00000 1 77.H;77.C;77.N 0 0 0
881 131.913 355.923 338.997 0.456 0.292 0.943 10.103 174.449 112.555 542.178 2307.977 1369.113 1.382 0.655 1.533 5.682 4.249 6.191 123 139 351 359 333 343 4.451451e+06 1.403108e+05 6.689776e+08 0.00000 1 128.H;128.C;128.N 0 0 0
882 408.181 357.157 214.788 0.024 0.037 0.071 8.211 174.396 120.803 1677.668 2315.977 867.470 1.101 0.833 1.416 4.526 5.399 5.717 402 414 349 365 206 222 6.195018e+07 1.387520e+05 1.050497e+10 0.00000 1 46.H;45.C;46.N 0 0 0
884 475.787 357.064 373.302 0.096 0.133 0.263 7.748 174.400 110.277 1955.539 2315.373 1507.661 1.193 0.933 1.417 4.905 6.051 5.723 469 481 349 365 365 381 1.980392e+07 1.396814e+05 3.799907e+09 0.00000 1 99.H;99.C;99.N 0 0 0
885 410.809 356.761 399.038 0.008 0.032 0.019 8.193 174.413 108.568 1688.470 2313.411 1611.602 1.110 1.245 1.380 4.563 8.070 5.572 404 416 344 368 391 407 1.808643e+08 1.382552e+05 4.625639e+10 0.00000 1 45.H;45.C;45.N 0 0 0
889 235.879 358.507 157.970 0.073 0.167 0.142 9.391 174.338 124.576 969.487 2324.731 637.996 1.270 0.849 1.389 5.220 5.504 5.611 227 243 350 366 149 165 2.495505e+07 1.408295e+05 5.042457e+09 0.00000 1 25.H;24.C;25.N 0 0 0
891 313.999 358.647 278.941 0.040 0.078 0.081 8.856 174.332 116.543 1290.569 2325.636 1126.563 1.276 0.864 1.390 5.246 5.600 5.615 305 321 350 366 270 286 4.345848e+07 1.393711e+05 9.040828e+09 0.00000 1 24.H;24.C;24.N 0 0 0
892 414.605 359.601 198.660 0.112 0.031 0.049 8.167 174.291 121.874 1704.074 2331.825 802.331 2.502 0.830 1.387 10.283 5.381 5.600 400 428 351 367 190 206 1.092071e+08 1.404400e+05 3.595525e+10 0.00000 1 51.H;51.C;51.N 0 0 0
894 416.942 359.438 233.100 0.020 0.112 0.073 8.151 174.298 119.587 1713.677 2330.768 941.427 0.986 0.972 1.409 4.054 6.306 5.692 410 422 351 367 225 241 5.241751e+07 1.409390e+05 8.883269e+09 0.00000 1 49.H;48.C;49.N 0 0 0
895 364.667 360.555 259.650 0.249 0.534 0.825 8.509 174.250 117.824 1498.822 2338.013 1048.652 1.081 0.793 1.442 4.445 5.142 5.822 358 370 355 365 253 265 7.669844e+06 1.476396e+05 1.095074e+09 0.00000 1 69.H;69.C;69.N 0 0 0
897 396.207 359.717 390.063 0.019 0.031 0.041 8.293 174.286 109.164 1628.455 2332.579 1575.354 1.202 0.831 1.417 4.941 5.386 5.721 388 404 351 367 382 398 8.918631e+07 1.393199e+05 1.723748e+10 0.00000 1 48.H;48.C;48.N 0 0 0
912 368.317 362.045 152.383 0.026 0.021 0.054 8.484 174.186 124.947 1513.826 2347.673 615.431 1.246 0.861 1.402 5.123 5.581 5.662 360 376 354 370 144 160 1.084182e+08 1.408979e+05 2.151696e+10 0.00000 1 7.H;7.C;7.N 0 0 0
922 324.804 363.348 164.370 0.044 0.074 0.159 8.782 174.130 124.151 1334.980 2356.125 663.844 1.236 0.822 1.519 5.080 5.330 6.135 316 332 355 371 156 172 4.170062e+07 1.400279e+05 8.037040e+09 0.00000 1 13.H;12.C;13.N 0 0 0
923 399.419 362.627 249.033 0.126 0.129 0.130 8.271 174.161 118.529 1641.659 2351.446 1005.774 1.315 0.861 1.388 5.403 5.586 5.605 391 407 354 370 241 257 2.756195e+07 1.413659e+05 5.583419e+09 0.00000 1 102.H;101.C;102.N 0 0 0
925 539.159 362.697 313.095 0.019 0.033 0.038 7.314 174.158 114.275 2216.005 2351.899 1264.503 1.198 0.873 1.387 4.925 5.663 5.602 533 545 354 370 305 321 9.446785e+07 1.393474e+05 1.664922e+10 0.00000 1 101.H;101.C;101.N 0 0 0
931 187.400 363.511 221.098 0.051 0.058 0.050 9.723 174.123 120.384 770.236 2357.182 892.953 1.380 0.847 1.359 5.671 5.491 5.490 179 195 355 371 213 229 7.234940e+07 1.420814e+05 1.456262e+10 0.00000 1 12.H;12.C;12.N 0 0 0
935 280.998 365.350 145.079 0.126 0.209 0.250 9.082 174.044 125.432 1154.934 2369.105 585.934 1.351 0.845 1.442 5.552 5.477 5.822 272 288 357 373 137 153 1.530520e+07 1.383578e+05 3.804539e+09 0.00000 1 63.H;63.C;63.N 0 0 0
938 409.787 364.954 317.342 0.218 0.230 0.833 8.200 174.061 113.993 1684.269 2366.539 1281.654 1.034 0.741 1.453 4.249 4.805 5.869 405 413 359 369 310 324 7.299316e+06 1.440943e+05 7.805261e+08 0.00000 1 64.H;63.C;64.N 0 0 0
940 235.148 365.443 289.015 0.195 1.655 0.704 9.396 174.040 115.874 966.486 2369.709 1167.251 0.968 1.280 1.565 3.980 8.302 6.322 229 241 359 371 282 296 6.459624e+06 1.435450e+05 1.073323e+09 0.00000 1 33.H;32.C;33.N 0 0 0
942 401.610 365.583 337.656 0.184 0.147 0.394 8.256 174.034 112.644 1650.661 2370.615 1363.700 1.441 0.755 1.674 5.922 4.898 6.759 393 409 359 371 327 347 2.010238e+07 1.421302e+05 4.285918e+09 0.00000 1 32.H;32.C;32.N 0 0 0
943 439.721 367.212 123.334 0.663 0.262 3.350 7.995 173.964 126.876 1807.301 2381.180 498.110 1.265 0.533 1.717 5.198 3.456 6.934 435 443 364 370 117 129 4.270177e+06 1.522278e+05 3.522105e+08 0.00000 1 61.H;61.C;61.N 0 0 0
947 229.308 368.725 104.314 0.343 0.374 1.239 9.436 173.899 128.139 942.480 2390.991 421.294 0.999 0.678 1.503 4.106 4.395 6.072 225 233 363 373 98 110 5.178052e+06 1.472956e+05 5.251430e+08 0.00000 1 62.H;61.C;62.N 0 0 0
959 410.955 369.144 397.411 0.007 0.015 0.034 8.192 173.881 108.676 1689.071 2393.708 1605.034 1.077 0.905 1.423 4.427 5.869 5.748 404 416 361 377 389 405 1.839033e+08 1.399185e+05 3.053157e+10 0.00000 1 45.H;;45.N 0 0 0
970 292.972 370.378 212.108 0.237 0.471 0.511 9.000 173.828 120.981 1204.147 2401.707 856.644 1.300 0.868 1.426 5.343 5.626 5.759 285 299 365 375 205 219 7.676914e+06 1.397611e+05 1.151339e+09 0.00000 1 71.H;70.C;71.N 0 0 0
1034 169.294 373.148 158.030 0.305 0.393 0.773 9.847 173.709 124.572 695.817 2419.668 638.239 1.025 0.784 1.473 4.214 5.085 5.950 164 174 369 377 152 164 5.136978e+06 1.412618e+05 5.607852e+08 0.00000 1 157.H;156.C;157.N 0 0 0
1059 410.663 373.916 182.004 0.134 0.051 8.807 8.194 173.676 122.980 1687.870 2424.649 735.064 0.883 0.409 2.737 3.628 2.651 11.055 404 416 369 377 174 190 1.631920e+07 2.071255e+05 1.828891e+09 0.00000 1 156.H;156.C;156.N 0 0 0
1060 391.680 374.149 247.949 0.062 0.059 0.091 8.324 173.666 118.601 1609.850 2426.158 1001.395 1.220 0.867 1.434 5.015 5.625 5.792 383 399 366 382 239 255 4.158645e+07 1.399996e+05 8.652683e+09 0.00000 1 40.H;39.C;40.N 0 0 0
1062 376.641 374.079 370.079 0.023 0.023 0.037 8.427 173.669 110.491 1548.035 2425.706 1494.645 1.210 0.895 1.452 4.972 5.803 5.863 368 384 366 382 362 378 1.067932e+08 1.397530e+05 2.343795e+10 0.00000 1 39.H;39.C;39.N 0 0 0
1090 401.318 374.381 476.066 0.279 0.507 0.699 8.258 173.656 103.453 1649.461 2427.668 1922.697 1.007 0.703 1.543 4.139 4.558 6.230 396 406 368 380 470 482 6.888696e+06 1.460063e+05 9.335812e+08 0.00000 1 120.H;120.C;120.N 0 0 0
1117 414.459 376.546 198.886 0.134 0.113 0.115 8.168 173.563 121.859 1703.474 2441.705 803.244 1.510 0.818 1.374 6.208 5.307 5.551 406 422 368 384 190 206 3.254592e+07 1.417230e+05 7.769033e+09 0.00000 1 51.H;;51.N 0 0 0
1122 383.503 376.825 377.006 0.016 0.019 0.026 8.380 173.551 110.031 1576.242 2443.516 1522.623 1.111 0.880 1.450 4.565 5.708 5.858 377 389 368 384 369 385 1.461104e+08 1.412017e+05 2.611261e+10 0.00000 1 50.H;50.C;50.N 0 0 0
1145 607.350 384.646 250.855 0.417 0.616 0.759 6.847 173.215 118.408 2496.276 2494.230 1013.133 1.120 0.847 1.412 4.604 5.494 5.704 601 613 379 389 245 255 5.486512e+06 1.436510e+05 6.852307e+08 0.00000 1 75.H;75.C;75.N 0 0 0
1146 503.531 386.322 235.886 0.219 0.190 0.315 7.558 173.143 119.402 2069.568 2505.097 952.678 1.221 0.750 1.447 5.019 4.864 5.844 496 510 380 392 227 243 1.326953e+07 1.422179e+05 2.101327e+09 0.00000 1 21.H;20.C;21.N 0 0 0
1147 313.268 385.950 291.605 0.492 0.377 1.005 8.861 173.159 115.702 1287.568 2502.682 1177.712 1.375 0.865 1.423 5.651 5.610 5.746 307 319 378 392 285 297 5.899174e+06 1.379932e+05 1.046392e+09 0.00000 1 144.H;144.C;144.N 0 0 0
1148 453.738 386.206 342.009 0.040 0.054 0.072 7.899 173.148 112.355 1864.915 2504.342 1381.277 1.181 0.849 1.403 4.854 5.505 5.665 447 459 378 394 334 350 4.885132e+07 1.393219e+05 8.355403e+09 0.00000 1 20.H;20.C;20.N 0 0 0
1150 576.540 387.393 208.780 0.151 0.165 0.216 7.058 173.097 121.202 2369.644 2512.040 843.202 1.225 0.830 1.390 5.035 5.385 5.614 568 584 379 395 200 216 2.099930e+07 1.430871e+05 4.089038e+09 0.00000 1 31.H;30.C;31.N 0 0 0
1151 556.243 387.369 260.011 0.090 0.140 0.136 7.197 173.098 117.800 2286.223 2511.889 1050.112 1.367 0.876 1.403 5.620 5.680 5.665 548 564 379 395 252 268 2.592175e+07 1.395929e+05 6.066814e+09 0.00000 1 57.H;57.C;57.N 0 0 0
1152 249.312 387.044 283.262 0.244 0.137 0.312 9.299 173.112 116.256 1024.701 2509.776 1144.018 1.480 0.831 1.396 6.084 5.386 5.636 241 257 379 395 275 291 1.484174e+07 1.384735e+05 3.409410e+09 0.00000 1 58.H;58.C;58.N 0 0 0
1153 453.446 387.556 254.921 0.053 0.066 0.061 7.901 173.090 118.138 1863.715 2513.096 1029.555 1.324 0.877 1.422 5.443 5.687 5.744 445 461 379 395 246 262 6.324894e+07 1.411997e+05 1.326033e+10 0.00000 1 30.H;30.C;30.N 0 0 0
1154 333.273 388.370 267.405 0.131 0.150 0.298 8.724 173.055 117.309 1369.789 2518.379 1079.975 1.316 0.813 1.426 5.411 5.272 5.758 325 341 380 396 259 275 2.133876e+07 1.415252e+05 4.866262e+09 0.00000 1 125.H;125.C;125.N 0 0 0
1155 344.954 388.603 133.574 0.022 0.047 0.091 8.644 173.045 126.196 1417.801 2519.888 539.467 1.193 0.838 1.462 4.904 5.437 5.904 336 352 380 396 125 141 7.456629e+07 1.410728e+05 1.457634e+10 0.00000 1 14.H;14.C;14.N 0 0 0
1156 436.508 388.510 275.718 0.068 0.091 0.105 8.017 173.049 116.757 1794.097 2519.285 1113.547 1.219 0.854 1.372 5.009 5.539 5.543 428 444 380 396 267 283 4.738190e+07 1.435653e+05 8.785891e+09 0.00000 1 15.H;14.C;15.N 0 0 0
1157 360.870 388.463 319.269 0.279 0.890 0.895 8.535 173.051 113.865 1483.218 2518.983 1289.439 1.154 0.884 1.396 4.742 5.733 5.639 354 366 383 393 314 324 5.520244e+06 1.433798e+05 7.003239e+08 0.00000 1 126.H;125.C;126.N 0 0 0
1158 422.490 390.349 195.271 0.060 0.078 0.105 8.113 172.970 122.099 1736.483 2531.208 788.647 1.219 0.889 1.427 5.011 5.765 5.762 414 430 382 398 187 203 4.839488e+07 1.419985e+05 1.015901e+10 0.00000 1 145.H;145.C;145.N 0 0 0
1160 415.920 390.558 183.375 0.053 0.171 1.047 8.158 172.961 122.889 1709.476 2532.567 740.599 0.828 0.689 1.910 3.403 4.467 7.714 411 419 384 396 173 193 1.584734e+07 1.494032e+05 2.312146e+09 0.00000 1 146.H;145.C;146.N 0 0 0
1165 534.195 392.676 264.604 0.152 0.330 0.825 7.348 172.870 117.495 2195.600 2546.302 1068.662 1.009 0.780 1.472 4.147 5.058 5.945 529 539 387 397 257 271 7.915116e+06 1.390283e+05 9.501566e+08 0.00000 1 11.H;10.C;11.N 0 0 0
1166 342.180 392.839 350.502 0.130 0.147 0.419 8.663 172.863 111.791 1406.399 2547.358 1415.579 1.325 0.901 1.489 5.446 5.841 6.015 334 350 384 400 342 358 1.881727e+07 1.400792e+05 4.253012e+09 0.00000 1 10.H;10.C;10.N 0 0 0
1168 322.760 397.239 141.555 0.275 0.269 0.731 8.796 172.674 125.666 1326.578 2575.885 571.702 1.575 0.913 1.510 6.475 5.922 6.100 312 332 389 405 133 149 1.191363e+07 1.404814e+05 3.456449e+09 0.00000 1 159.H;159.C;159.N 0 0 0
1170 326.994 397.820 93.802 0.581 0.412 0.771 8.767 172.649 128.837 1343.983 2579.658 378.842 1.864 0.877 1.523 7.661 5.690 6.152 317 335 392 402 85 101 6.342919e+06 1.374498e+05 1.540766e+09 0.00000 1 160.H;159.C;160.N 0 0 0
1173 412.123 404.058 92.703 0.125 0.146 0.364 8.184 172.381 128.910 1693.872 2620.109 374.402 1.229 0.857 1.456 5.051 5.558 5.879 404 420 396 412 84 100 1.507587e+07 1.411058e+05 3.333764e+09 0.00000 1 26.H;25.C;26.N 0 0 0
1174 236.025 404.012 157.654 0.071 0.083 0.186 9.390 172.383 124.597 970.087 2619.807 636.718 1.366 0.894 1.387 5.613 5.799 5.603 228 244 396 412 149 165 2.796005e+07 1.389078e+05 5.950757e+09 0.00000 1 25.H;25.C;25.N 0 0 0
1175 292.972 406.991 211.746 0.240 0.219 0.423 9.000 172.255 121.005 1204.147 2639.126 855.184 1.550 0.892 1.382 6.372 5.782 5.582 285 299 399 413 204 218 1.043021e+07 1.376810e+05 1.965419e+09 0.00000 1 71.H;71.C;71.N 0 0 0
1176 307.428 407.434 244.786 0.514 1.009 1.011 8.901 172.236 118.811 1263.562 2641.994 988.623 1.117 0.904 1.380 4.593 5.863 5.574 304 310 403 411 240 248 4.296859e+06 1.429103e+05 2.654759e+08 0.00000 1 72.H;71.C;72.N 0 0 0
1177 419.278 409.365 212.846 0.171 0.296 0.440 8.135 172.153 120.932 1723.279 2654.522 859.624 1.036 0.782 1.447 4.260 5.074 5.842 413 425 403 415 205 219 9.995303e+06 1.432221e+05 1.514884e+09 0.00000 1 56.H;55.C;56.N 0 0 0
1178 462.353 409.249 316.393 0.138 0.121 0.279 7.840 172.158 114.056 1900.324 2653.767 1277.822 1.471 0.863 1.487 6.048 5.596 6.004 454 470 401 417 308 324 2.380982e+07 1.397277e+05 5.685845e+09 0.00000 1 55.H;55.C;55.N 0 0 0
1209 322.030 418.094 150.335 0.318 0.426 1.330 8.801 171.778 125.083 1323.577 2711.122 607.160 1.303 0.915 1.715 5.355 5.933 6.926 314 330 412 424 142 158 5.916162e+06 1.379683e+05 1.540197e+09 0.00000 1 60.H;59.C;60.N 0 0 0
1210 197.330 417.978 224.020 0.142 0.112 0.170 9.655 171.783 120.190 811.047 2710.367 904.752 1.380 0.913 1.438 5.674 5.920 5.807 189 205 409 425 216 232 2.166369e+07 1.384325e+05 5.147790e+09 0.00000 1 59.H;59.C;59.N 0 0 0
1288 482.504 431.082 480.192 0.446 0.297 0.478 7.702 171.220 103.179 1983.146 2795.343 1939.361 1.450 0.926 1.391 5.961 6.002 5.619 474 490 423 439 473 487 8.689846e+06 1.389316e+05 1.946640e+09 0.00000 1 148.H;148.C;148.N 0 0 0
1289 438.552 432.991 239.997 0.456 0.504 0.765 8.003 171.138 119.129 1802.500 2807.720 969.282 1.204 0.970 1.528 4.947 6.290 6.170 432 444 426 438 233 245 5.435642e+06 1.384769e+05 8.310788e+08 0.00000 1 124.H;123.C;124.N 0 0 0
1290 422.052 433.084 412.305 0.308 0.203 0.722 8.116 171.134 107.687 1734.682 2808.323 1665.185 1.459 0.703 1.445 5.995 4.560 5.834 415 429 427 439 405 419 7.460082e+06 1.406902e+05 1.274930e+09 0.00000 1 123.H;123.C;123.N 0 0 0
1292 351.233 440.672 193.946 0.020 0.037 0.039 8.601 170.808 122.187 1443.608 2857.528 783.295 1.172 0.875 1.392 4.819 5.676 5.623 345 357 432 448 185 201 9.061330e+07 1.396797e+05 1.583206e+10 0.00000 1 23.H;23.C;23.N 0 0 0
1293 314.291 440.579 279.001 0.188 0.206 0.185 8.854 170.812 116.539 1291.769 2856.924 1126.806 1.488 0.864 1.375 6.117 5.602 5.552 306 322 432 448 271 287 1.850679e+07 1.402626e+05 3.935282e+09 0.00000 1 24.H;23.C;24.N 0 0 0
1351 408.619 488.132 180.062 0.378 0.759 1.720 8.208 168.769 123.109 1679.468 3165.282 727.219 0.823 0.811 1.619 3.381 5.258 6.538 407 409 486 490 178 182 2.893179e+06 1.431034e+05 4.449549e+07 0.00000 1 156.H;155.C;156.N 0 0 0
1352 491.849 487.736 370.079 0.161 0.270 0.299 7.638 168.786 110.491 2021.555 3162.716 1494.645 1.346 0.936 1.431 5.531 6.071 5.781 483 499 479 495 362 378 1.248918e+07 1.376605e+05 2.818789e+09 0.00000 1 155.H;155.C;155.N 0 0 0
1356 478.229 352.916 253.783 2.000 2.000 2.000 7.731 174.578 118.214 1965.575 2288.475 1024.957 3.085 4.434 4.858 12.682 28.755 19.621 477 479 351 353 252 254 3.203410e+06 0.000000e+00 4.971530e+07 0.00000 1 129.H;;129.N 0 0 0
1357 473.863 346.913 326.070 2.000 2.000 2.000 7.761 174.836 113.413 1947.632 2249.553 1316.907 3.461 4.412 7.007 14.225 28.611 28.301 472 474 345 347 325 327 2.230643e+06 0.000000e+00 4.335751e+07 0.00000 1 138.H;138.C;138.N 0 0 0
1358 330.295 308.899 116.100 2.000 2.000 2.000 8.745 176.469 127.356 1357.550 2003.050 468.895 3.820 4.947 5.418 15.702 32.078 21.881 329 331 307 309 115 117 2.824416e+06 0.000000e+00 5.565718e+07 0.00000 1 114.H;114.C;114.N 0 0 0
1359 453.322 332.343 132.970 2.000 2.000 2.000 7.902 175.462 126.236 1863.205 2155.070 537.027 4.506 5.319 11.661 18.522 34.492 47.094 452 454 331 333 131 133 2.536706e+06 0.000000e+00 5.680691e+07 0.00000 1 163.H;162.C;163.N 0 0 0
1360 164.294 321.391 153.030 2.000 2.000 2.000 9.881 175.933 124.904 675.267 2084.050 618.046 5.473 5.364 5.840 22.493 34.781 23.587 163 165 320 322 152 154 2.942996e+06 0.000000e+00 5.937242e+07 0.00000 1 112.H;111.C;112.N 0 0 0
1363 492.158 344.063 400.604 2.000 2.000 2.000 7.636 174.959 108.464 2022.824 2231.069 1617.927 7.917 4.475 7.043 32.541 29.017 28.443 491 493 343 345 399 401 1.654298e+06 0.000000e+00 3.403716e+07 0.00000 1 108.H;108.C;108.N 0 0 0
1364 375.993 326.575 270.596 2.000 2.000 2.000 8.432 175.710 117.097 1545.374 2117.667 1092.863 4.559 3.582 5.845 18.738 23.230 23.607 374 376 325 327 269 271 3.422122e+06 0.000000e+00 6.284848e+07 0.00000 1 143.H;143.C;143.N 0 0 0
1365 297.873 372.542 156.343 2.000 2.000 2.000 8.967 173.735 124.684 1224.293 2415.739 631.427 1.471 2.465 4.568 6.047 15.985 18.448 296 298 371 373 155 157 2.378334e+06 0.000000e+00 2.395417e+07 0.00000 1 132.H;132.C;132.N 0 0 0
1368 321.508 380.037 147.833 2.000 2.000 2.000 8.805 173.413 125.249 1321.435 2464.344 597.058 8.598 8.210 7.069 35.338 53.238 28.548 320 322 379 381 146 148 6.884636e+06 0.000000e+00 1.638689e+08 0.00000 1 60.H;60.C;60.N 0 0 0
1369 438.702 345.661 298.798 2.000 2.000 2.000 8.002 174.890 115.224 1803.115 2241.431 1206.760 6.134 5.991 6.160 25.211 38.851 24.877 437 439 344 346 297 299 7.438222e+07 0.000000e+00 1.736394e+09 0.00000 1 38.H;38.C;38.N 0 0 0
1370 438.659 336.989 298.798 2.000 2.000 2.000 8.002 175.262 115.224 1802.938 2185.199 1206.760 6.074 5.885 6.277 24.966 38.163 25.351 437 439 335 337 297 299 6.548089e+07 0.000000e+00 1.531287e+09 0.00000 1 38.H;37.C;38.N 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 HN . 'not observed' 14 ppm . . . 4.76 . . 31080 10
2 . . C 13 CO . 'not observed' 22 ppm . . . 176 . . 31080 10
3 . . N 15 N . 'not observed' 34 ppm . . . 118 . . 31080 10
stop_
save_