Content for NMR-STAR saveframe, "spectral_peak_list_5"
save_spectral_peak_list_5
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_5
_Spectral_peak_list.Entry_ID 31080
_Spectral_peak_list.ID 4
_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 3
_Spectral_peak_list.Experiment_name '3D HNCO'
_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 1 809 10.997ppm 5.494ppm
DATA Y_AXIS 13C 1 1024 189.685ppm 167.700ppm
DATA Z_AXIS 15N 1 512 134.058ppm 100.116ppm
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
33 159.791 313.191 24.292 0.032 1.694 0.208 9.915 182.976 132.511 870.793 1354.520 130.845 0.709 5.126 1.064 3.863 22.170 5.734 156 162 288 338 19 29 5.441692e+07 3.000119e+05 1.909697e+10 0.00000 1 73.HE1;;73.NE1 0 0 0
34 89.455 334.829 72.709 0.025 0.827 0.094 10.394 182.511 129.295 487.490 1448.100 391.643 0.759 5.323 1.061 4.136 23.022 5.713 83 95 300 368 65 79 1.246220e+08 3.062629e+05 7.982952e+10 0.00000 1 11.HE1;;11.NE1 0 0 0
45 570.356 382.199 240.123 0.005 0.035 0.018 7.119 181.493 118.175 3108.191 1652.971 1293.409 0.814 2.420 1.181 4.433 10.465 6.361 564 576 368 396 230 250 6.076246e+08 3.030852e+05 2.140937e+11 0.00000 1 54.HE;54.CZ;54.NE 0 0 0
53 301.051 394.530 197.953 0.003 0.064 0.016 8.953 181.228 120.976 1640.599 1706.301 1066.264 0.743 2.741 1.050 4.049 11.856 5.657 295 307 378 410 189 205 4.964936e+08 3.000490e+05 1.580163e+11 0.00000 1 97.H;96.C;97.N 0 0 0
56 603.101 400.114 245.242 0.002 0.041 0.019 6.896 181.108 117.835 3286.639 1730.451 1320.981 0.670 2.668 1.099 3.651 11.538 5.920 597 609 384 416 237 253 5.966308e+08 3.012339e+05 1.796342e+11 0.00000 1 14.HE;14.CZ;14.NE 0 0 0
66 644.510 410.211 246.702 0.005 0.045 0.021 6.614 180.891 117.738 3512.299 1774.122 1328.847 0.714 2.589 1.052 3.894 11.198 5.666 638 650 394 426 238 254 5.610874e+08 3.090043e+05 1.654252e+11 0.00000 1 21.HE;21.CZ;21.NE 0 0 0
68 505.159 411.049 332.502 0.003 0.088 0.072 7.563 180.873 112.039 2752.896 1777.744 1791.002 0.487 2.687 1.200 2.653 11.621 6.465 501 509 395 427 322 342 2.899736e+08 3.089925e+05 5.768914e+10 0.00000 1 66.HE22;;66.NE2 0 0 0
73 513.969 422.449 331.177 0.005 0.219 0.077 7.503 180.628 112.127 2800.909 1827.050 1783.865 0.504 2.836 1.186 2.747 12.265 6.387 509 517 406 438 322 340 1.564576e+08 3.032408e+05 3.579883e+10 0.00000 1 49.HE21;;49.NE2 0 0 0
77 537.170 436.455 355.069 0.009 0.304 0.093 7.345 180.327 110.540 2927.343 1887.626 1912.561 0.524 2.788 1.176 2.856 12.057 6.332 534 540 421 451 347 363 1.113683e+08 3.051796e+05 2.202742e+10 0.00000 1 75.HE22;;75.NE2 0 0 0
78 517.787 436.641 339.096 0.009 0.248 0.104 7.477 180.323 111.601 2821.715 1888.431 1826.521 0.532 2.665 1.241 2.902 11.524 6.684 514 520 421 451 331 347 1.118561e+08 3.028314e+05 2.436372e+10 0.00000 1 129.HE21;;129.NE2 0 0 0
79 485.482 438.130 193.196 0.006 0.045 0.017 7.697 180.291 121.292 2645.668 1894.871 1040.639 0.781 2.678 1.039 4.253 11.582 5.594 479 491 422 454 185 201 5.767452e+08 3.073647e+05 1.850603e+11 0.00000 1 88.H;87.C;88.N 0 0 0
84 639.224 446.041 352.977 0.006 0.155 0.063 6.650 180.121 110.679 3483.492 1929.083 1901.289 0.524 2.608 1.142 2.858 11.279 6.151 635 643 430 462 344 360 1.487250e+08 3.029956e+05 3.079862e+10 0.00000 1 109.HE22;;109.NE2 0 0 0
86 582.690 448.461 300.043 0.004 0.053 0.012 7.035 180.069 114.195 3175.409 1939.548 1616.163 0.757 2.798 1.041 4.123 12.103 5.610 576 588 430 466 292 308 6.336611e+08 3.026246e+05 2.124472e+11 0.00000 1 117.H;116.C;117.N 0 0 0
88 572.558 448.507 326.028 0.076 0.697 0.252 7.104 180.068 112.469 3120.194 1939.749 1756.131 0.729 2.505 1.174 3.971 10.834 6.322 570 574 441 455 322 330 4.221276e+07 3.138667e+05 3.633823e+09 0.00000 1 131.HE21;;131.NE2 0 0 0
90 562.867 454.463 257.316 0.080 0.421 0.165 7.170 179.940 117.033 3067.380 1965.509 1386.018 1.275 2.623 1.047 6.949 11.342 5.641 553 571 441 467 251 263 7.029464e+07 3.007570e+05 3.184756e+10 0.00000 1 134.H;133.C;134.N 0 0 0
91 531.002 453.951 339.337 0.002 0.083 0.052 7.387 179.951 111.585 2893.734 1963.295 1827.818 0.464 2.677 1.184 2.530 11.578 6.379 527 535 437 469 330 348 2.955574e+08 3.046011e+05 5.348725e+10 0.00000 1 94.HE22;;94.NE2 0 0 0
93 355.822 457.628 181.814 0.004 0.049 0.015 8.580 179.872 122.048 1939.079 1979.194 979.332 0.746 2.733 1.052 4.067 11.820 5.664 349 361 441 473 173 189 6.194276e+08 3.022015e+05 1.976508e+11 0.00000 1 85.H;84.C;85.N 0 0 0
94 461.107 462.700 186.301 0.004 0.053 0.022 7.863 179.763 121.750 2512.832 2001.130 1003.498 0.774 2.715 1.057 4.217 11.741 5.691 455 467 446 478 178 194 5.261392e+08 3.016660e+05 1.715619e+11 0.00000 1 84.H;83.C;84.N 0 0 0
102 583.571 482.941 228.696 0.008 0.065 0.031 7.029 179.328 118.934 3180.210 2088.672 1231.858 0.795 2.711 1.068 4.334 11.724 5.754 577 589 466 498 220 236 3.949846e+08 3.049616e+05 1.354194e+11 0.00000 1 137.H;136.C;137.N 0 0 0
103 476.084 483.174 310.130 0.006 0.093 0.027 7.761 179.323 113.525 2594.454 2089.679 1670.496 0.773 2.933 1.057 4.210 12.686 5.694 470 482 465 501 302 318 3.225726e+08 2.994283e+05 1.172865e+11 0.00000 1 138.H;137.C;138.N 0 0 0
105 439.962 486.710 208.597 0.003 0.043 0.021 8.007 179.247 120.269 2397.601 2104.974 1123.598 0.734 2.715 1.066 3.998 11.744 5.744 433 445 470 502 200 216 6.529295e+08 3.026604e+05 2.061249e+11 0.00000 1 95.H;94.C;95.N 0 0 0
107 443.926 490.014 273.982 0.003 0.037 0.012 7.980 179.176 115.926 2419.207 2119.262 1475.789 0.716 2.668 1.060 3.900 11.538 5.709 437 449 474 506 265 281 6.486189e+08 2.997777e+05 1.967111e+11 0.00000 1 105.H;104.C;105.N 0 0 0
109 457.436 495.040 361.122 0.007 0.047 0.016 7.888 179.068 110.138 2492.827 2140.997 1945.161 0.820 2.668 1.034 4.468 11.537 5.570 451 463 479 511 353 369 5.312377e+08 3.060832e+05 1.722642e+11 0.00000 1 91.H;90.C;91.N 0 0 0
112 430.123 501.415 339.939 0.002 0.042 0.011 8.074 178.931 111.545 2343.987 2168.568 1831.062 0.723 2.743 1.051 3.942 11.861 5.663 424 436 485 517 331 347 7.343263e+08 3.001965e+05 2.255647e+11 0.00000 1 98.H;97.C;98.N 0 0 0
113 494.880 501.647 384.803 0.003 0.051 0.017 7.633 178.926 108.565 2696.881 2169.574 2072.722 0.716 2.716 1.061 3.902 11.746 5.715 488 500 485 517 376 392 5.640557e+08 3.014394e+05 1.755538e+11 0.00000 1 108.H;107.C;108.N 0 0 0
114 336.146 508.162 173.564 0.003 0.049 0.028 8.714 178.786 122.596 1831.850 2197.749 934.892 0.725 2.681 1.075 3.949 11.595 5.790 330 342 492 524 165 181 5.275478e+08 3.033616e+05 1.650648e+11 0.00000 1 107.H;106.C;107.N 0 0 0
119 335.999 514.351 252.829 0.009 0.091 0.028 8.715 178.653 117.331 1831.050 2224.515 1361.852 0.975 2.737 1.039 5.313 11.835 5.594 328 343 498 530 244 260 3.175461e+08 2.991022e+05 1.382673e+11 0.00000 1 125.H;124.C;125.N 0 0 0
121 425.278 518.492 397.284 0.021 0.175 0.060 8.107 178.564 107.736 2317.580 2242.426 2139.949 0.928 2.685 1.047 5.056 11.613 5.639 417 433 502 534 389 405 1.838112e+08 3.031648e+05 7.430516e+10 0.00000 1 123.H;122.C;123.N 0 0 0
122 446.129 519.748 209.501 0.004 0.057 0.034 7.965 178.537 120.209 2431.210 2247.860 1128.464 0.773 2.703 1.071 4.213 11.691 5.770 440 452 503 535 201 217 4.768850e+08 3.039098e+05 1.581614e+11 0.00000 1 89.H;88.C;89.N 0 0 0
124 313.386 523.424 283.934 0.021 0.161 0.041 8.869 178.458 115.265 1707.817 2263.758 1529.392 0.867 2.690 1.031 4.725 11.632 5.554 307 319 507 539 275 291 1.932724e+08 3.051772e+05 6.722562e+10 0.00000 1 154.H;153.C;154.N 0 0 0
127 534.380 528.078 336.446 0.033 0.311 0.337 7.364 178.358 111.777 2912.139 2283.883 1812.248 0.643 2.399 1.195 3.505 10.374 6.436 531 537 518 538 329 343 6.761037e+07 3.116295e+05 1.218203e+10 0.00000 1 30.HD21;;30.ND2 0 0 0
130 347.012 530.963 173.985 0.012 0.136 0.055 8.640 178.296 122.568 1891.066 2296.360 937.163 0.814 2.637 1.156 4.435 11.405 6.227 341 353 514 546 165 181 1.710802e+08 2.992495e+05 6.423662e+10 0.00000 1 135.H;134.C;135.N 0 0 0
131 354.354 531.242 317.958 0.005 0.031 0.010 8.590 178.290 113.005 1931.076 2297.568 1712.665 0.842 2.615 1.035 4.590 11.308 5.576 348 360 515 547 309 325 8.194281e+08 3.038594e+05 2.709282e+11 0.00000 1 18.H;17.C;18.N 0 0 0
132 299.436 534.964 139.870 0.072 0.362 0.129 8.964 178.210 124.834 1631.796 2313.668 753.404 0.981 2.737 1.077 5.346 11.838 5.804 292 306 520 548 133 145 7.073158e+07 3.026211e+05 2.574227e+10 0.00000 1 132.H;131.C;132.N 0 0 0
137 497.229 538.594 223.020 0.044 0.365 0.271 7.617 178.132 119.311 2709.685 2329.365 1201.286 0.624 1.790 1.157 3.399 7.741 6.234 496 498 535 541 221 225 3.702057e+07 3.098681e+05 7.538497e+08 0.00000 1 87.H;;87.N 0 0 0
138 360.815 539.804 229.238 0.006 0.066 0.025 8.546 178.106 118.898 1966.286 2334.598 1234.778 0.824 2.742 1.052 4.488 11.857 5.666 354 366 523 555 221 237 3.974324e+08 3.003160e+05 1.360861e+11 0.00000 1 93.H;92.C;93.N 0 0 0
142 500.753 546.318 200.257 0.006 0.057 0.021 7.593 177.966 120.823 2728.890 2362.772 1078.672 0.785 2.743 1.050 4.278 11.861 5.657 494 506 530 562 192 208 5.072474e+08 3.034774e+05 1.660052e+11 0.00000 1 106.H;105.C;106.N 0 0 0
145 425.718 548.645 210.389 0.005 0.052 0.025 8.104 177.916 120.150 2319.980 2372.835 1133.248 0.767 2.664 1.076 4.178 11.523 5.796 419 431 532 564 202 218 5.544462e+08 3.062310e+05 1.803395e+11 0.00000 1 86.H;85.C;86.N 0 0 0
146 488.125 548.831 275.141 0.003 0.038 0.014 7.679 177.912 115.849 2660.071 2373.640 1482.033 0.794 2.678 1.075 4.328 11.581 5.789 482 494 532 564 267 283 6.453622e+08 2.997099e+05 2.130449e+11 0.00000 1 54.H;53.C;54.N 0 0 0
150 323.958 555.020 179.902 0.008 0.071 0.025 8.797 177.779 122.175 1765.432 2400.406 969.033 0.916 2.655 1.059 4.992 11.481 5.706 315 331 539 571 171 187 3.309884e+08 2.984789e+05 1.368880e+11 0.00000 1 142.H;141.C;142.N 0 0 0
152 483.867 554.741 250.300 0.003 0.044 0.021 7.708 177.785 117.499 2636.865 2399.198 1348.228 0.740 2.642 1.090 4.032 11.426 5.873 477 489 538 570 242 258 5.758060e+08 3.019014e+05 1.826239e+11 0.00000 1 94.H;93.C;94.N 0 0 0
153 553.910 555.113 395.056 0.004 0.043 0.013 7.231 177.777 107.884 3018.567 2400.808 2127.947 0.865 2.729 1.039 4.715 11.804 5.596 547 559 539 571 387 403 5.854339e+08 2.989178e+05 2.074016e+11 0.00000 1 29.H;28.C;29.N 0 0 0
157 497.082 557.160 222.794 0.002 0.036 0.014 7.618 177.733 119.326 2708.884 2409.663 1200.070 0.711 2.697 1.064 3.876 11.663 5.730 491 503 541 573 214 230 7.008156e+08 3.008010e+05 2.145205e+11 0.00000 1 87.H;86.C;87.N 0 0 0
158 373.443 558.417 238.678 0.004 0.048 0.019 8.460 177.706 118.271 2035.104 2415.097 1285.624 0.734 2.670 1.052 3.998 11.549 5.668 367 379 542 574 230 246 6.334337e+08 3.076683e+05 1.933649e+11 0.00000 1 83.H;82.C;83.N 0 0 0
159 132.773 558.836 323.664 0.015 0.124 0.056 10.099 177.697 112.626 723.553 2416.908 1743.399 0.921 2.753 1.041 5.020 11.905 5.607 124 140 542 574 315 331 2.145679e+08 3.019622e+05 9.287755e+10 0.00000 1 128.H;127.C;128.N 0 0 0
162 432.032 559.627 322.926 0.004 0.064 0.018 8.061 177.680 112.675 2354.390 2420.329 1739.426 0.810 2.699 1.039 4.413 11.671 5.595 426 438 543 575 314 330 4.456052e+08 2.994208e+05 1.481223e+11 0.00000 1 110.H;109.C;110.N 0 0 0
166 255.237 564.606 232.053 0.013 0.114 0.035 9.265 177.573 118.711 1390.932 2441.863 1249.942 0.855 2.638 1.088 4.659 11.409 5.861 249 261 548 580 224 240 2.447962e+08 3.015422e+05 9.095610e+10 0.00000 1 136.H;135.C;136.N 0 0 0
167 486.069 565.536 262.043 0.015 0.260 0.093 7.693 177.553 116.719 2648.868 2445.888 1411.482 0.750 2.581 1.215 4.086 11.161 6.546 480 492 552 578 253 271 1.131192e+08 2.966368e+05 3.813853e+10 0.00000 1 69.HE;; 0 0 0
171 405.454 570.282 256.127 0.003 0.026 0.009 8.242 177.451 117.112 2209.551 2466.415 1379.612 0.713 2.621 1.046 3.888 11.336 5.634 399 411 554 586 248 264 1.040531e+09 3.067647e+05 3.029110e+11 0.00000 1 35.H;34.C;35.N 0 0 0
173 348.480 572.330 229.464 0.007 0.056 0.031 8.630 177.407 118.883 1899.068 2475.270 1235.994 0.768 2.667 1.060 4.183 11.536 5.710 342 354 556 588 221 237 5.262065e+08 3.121048e+05 1.669844e+11 0.00000 1 90.H;89.C;90.N 0 0 0
177 440.255 578.658 284.069 0.005 0.055 0.016 8.005 177.271 115.256 2399.202 2502.640 1530.122 0.800 2.668 1.055 4.359 11.538 5.683 434 446 562 594 276 292 5.023934e+08 3.009159e+05 1.663273e+11 0.00000 1 119.H;118.C;119.N 0 0 0
182 366.395 583.358 29.877 0.006 0.067 0.019 8.508 177.170 132.140 1996.694 2522.966 160.931 0.749 2.728 1.049 4.080 11.798 5.652 360 372 567 599 21 37 4.510305e+08 3.050749e+05 1.425710e+11 0.00000 1 116.H;115.C;116.N 0 0 0
184 260.964 583.125 199.579 0.002 0.034 0.019 9.226 177.175 120.868 1422.140 2521.959 1075.023 0.756 2.665 1.069 4.120 11.524 5.760 254 266 567 599 191 207 7.312376e+08 3.022954e+05 2.334034e+11 0.00000 1 16.H;15.C;16.N 0 0 0
193 383.135 584.382 207.920 2.000 0.006 0.002 8.394 177.148 120.314 2087.918 2527.393 1119.949 0.549 2.610 1.091 2.993 11.286 5.879 379 387 568 600 199 215 4.956108e+09 3.046602e+05 9.980305e+11 0.00000 1 3.H;;3.N 0 0 0
215 345.250 590.710 335.212 0.003 0.030 0.011 8.652 177.012 111.859 1881.463 2554.763 1805.598 0.801 2.621 1.053 4.363 11.335 5.670 339 351 574 606 327 343 8.844086e+08 3.025496e+05 2.854143e+11 0.00000 1 10.H;9.C;10.N 0 0 0
217 379.317 593.456 257.226 0.008 0.066 0.022 8.420 176.953 117.039 2067.113 2566.636 1385.532 0.896 2.720 1.052 4.884 11.763 5.668 373 385 577 609 249 265 4.796427e+08 3.042323e+05 1.704538e+11 0.00000 1 143.H;142.C;143.N 0 0 0
218 267.865 593.967 98.709 0.008 0.073 0.033 9.179 176.942 127.568 1459.750 2568.850 531.693 0.898 2.696 1.049 4.892 11.661 5.650 261 273 577 609 90 106 3.349299e+08 3.002928e+05 1.210723e+11 0.00000 1 150.H;149.C;150.N 0 0 0
224 333.209 598.342 99.643 0.011 0.109 0.045 8.734 176.848 127.506 1815.846 2587.768 536.721 0.910 2.793 1.046 4.958 12.078 5.632 325 341 580 616 91 107 2.760583e+08 3.018663e+05 1.201527e+11 0.00000 1 114.H;113.C;114.N 0 0 0
228 375.352 600.063 276.210 0.015 0.072 0.029 8.447 176.811 115.778 2045.507 2595.214 1487.791 0.975 2.614 1.033 5.311 11.306 5.566 367 383 584 616 268 284 3.295864e+08 3.049245e+05 1.321859e+11 0.00000 1 158.H;157.C;158.N 0 0 0
233 433.354 603.786 165.660 0.004 0.043 0.020 8.052 176.731 123.121 2361.592 2611.314 892.318 0.743 2.719 1.062 4.051 11.760 5.721 427 439 587 619 157 173 6.487304e+08 3.067950e+05 2.042651e+11 0.00000 1 92.H;91.C;92.N 0 0 0
241 372.122 605.694 223.246 0.002 0.022 0.010 8.469 176.690 119.296 2027.902 2619.565 1202.502 0.692 2.499 1.069 3.773 10.810 5.758 366 378 589 621 215 231 1.079353e+09 3.026493e+05 2.980609e+11 0.00000 1 47.H;46.C;47.N 0 0 0
242 543.190 605.973 298.100 0.002 0.025 0.009 7.304 176.684 114.324 2960.152 2620.772 1605.702 0.709 2.708 1.054 3.864 11.713 5.680 537 549 589 621 290 306 9.796396e+08 3.007185e+05 2.917021e+11 0.00000 1 101.H;100.C;101.N 0 0 0
245 366.835 609.695 243.134 0.017 0.730 0.174 8.505 176.604 117.975 1999.095 2636.872 1309.628 0.557 3.030 1.194 3.037 13.104 6.432 362 370 598 620 237 249 6.617805e+07 3.055242e+05 1.441650e+10 0.00000 1 69.H;68.C;69.N 0 0 0
247 307.953 610.114 264.557 0.003 0.051 0.029 8.906 176.595 116.552 1678.209 2638.683 1425.024 0.739 2.730 1.077 4.026 11.806 5.803 301 313 594 626 256 272 5.106646e+08 3.024979e+05 1.635825e+11 0.00000 1 104.H;103.C;104.N 0 0 0
253 488.566 612.348 148.256 0.005 0.041 0.015 7.676 176.547 124.277 2662.472 2648.343 798.573 0.800 2.673 1.044 4.357 11.561 5.621 482 494 596 628 140 156 6.995164e+08 3.061575e+05 2.265669e+11 0.00000 1 118.H;117.C;118.N 0 0 0
256 450.681 613.092 244.609 0.080 0.555 0.351 7.934 176.531 117.877 2456.017 2651.563 1317.575 0.842 2.600 1.111 4.590 11.243 5.982 447 453 605 621 240 248 4.258777e+07 3.043343e+05 5.228339e+09 0.00000 1 77.H;76.C;77.N 0 0 0
257 227.925 613.278 305.613 0.007 0.082 0.041 9.451 176.527 113.825 1242.092 2652.368 1646.168 0.804 2.680 1.052 4.380 11.592 5.668 221 233 597 629 297 313 3.240748e+08 3.024992e+05 1.095856e+11 0.00000 1 65.H;64.C;65.N 0 0 0
266 397.084 616.257 181.919 2.000 0.006 0.002 8.299 176.463 122.041 2163.939 2665.248 979.899 0.580 2.605 1.086 3.163 11.265 5.850 393 401 600 632 173 189 3.849211e+09 3.019731e+05 8.266161e+11 0.00000 1 5.H;4.C;5.N 0 0 0
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296 426.746 620.444 177.042 0.073 0.730 0.368 8.097 176.373 122.365 2325.582 2683.360 953.625 0.900 2.668 1.441 4.903 11.539 7.762 424 428 612 628 172 182 4.072424e+07 3.002586e+05 4.965734e+09 0.00000 1 68.H;67.C;68.N 0 0 0
299 320.875 621.049 173.474 0.006 0.069 0.043 8.818 176.360 122.602 1748.628 2685.977 934.406 0.810 2.675 1.061 4.413 11.568 5.715 314 326 605 637 165 181 3.581011e+08 3.034264e+05 1.227036e+11 0.00000 1 82.H;81.C;82.N 0 0 0
305 371.094 622.073 137.492 0.001 0.015 0.010 8.476 176.338 124.992 2022.301 2690.404 740.591 0.733 2.638 1.080 3.993 11.407 5.816 365 377 606 638 129 145 1.653559e+09 3.050503e+05 5.098313e+11 0.00000 1 7.H;6.C;7.N 0 0 0
306 189.012 621.701 206.053 0.002 0.029 0.009 9.716 176.346 120.438 1030.035 2688.794 1109.893 0.752 2.621 1.045 4.099 11.336 5.630 183 195 605 637 198 214 8.789334e+08 2.997171e+05 2.688935e+11 0.00000 1 12.H;11.C;12.N 0 0 0
310 200.466 624.167 158.599 0.011 0.073 0.038 9.638 176.293 123.590 1092.452 2699.460 854.285 0.830 2.670 1.049 4.522 11.548 5.653 194 206 608 640 150 166 3.632482e+08 3.080630e+05 1.230256e+11 0.00000 1 147.H;146.C;147.N 0 0 0
314 472.413 624.958 191.269 0.008 0.057 0.025 7.786 176.276 121.420 2574.448 2702.881 1030.259 0.781 2.673 1.050 4.254 11.561 5.658 466 478 608 640 183 199 4.471244e+08 3.076578e+05 1.421924e+11 0.00000 1 67.H;66.C;67.N 0 0 0
316 593.703 624.493 245.498 0.011 0.104 0.050 6.960 176.286 117.818 3235.425 2700.869 1322.359 0.855 2.735 1.052 4.658 11.830 5.664 587 599 608 640 237 253 3.268144e+08 3.076367e+05 1.125439e+11 0.00000 1 74.H;73.C;74.N 0 0 0
320 283.577 626.773 130.220 0.026 0.129 0.050 9.072 176.237 125.475 1545.373 2710.730 701.423 0.930 2.619 1.037 5.067 11.328 5.584 275 291 610 642 122 138 1.974556e+08 3.060029e+05 8.515319e+10 0.00000 1 63.H;62.C;63.N 0 0 0
323 361.843 627.936 168.415 0.004 0.033 0.022 8.539 176.212 122.938 1971.887 2715.761 907.158 0.878 2.531 1.081 4.784 10.946 5.821 355 367 611 643 160 176 6.554193e+08 3.022485e+05 2.283912e+11 0.00000 1 53.H;52.C;53.N 0 0 0
328 413.971 628.913 159.653 2.000 0.008 0.005 8.184 176.191 123.520 2255.963 2719.987 859.961 0.618 2.603 1.094 3.368 11.259 5.892 409 417 612 644 151 167 2.805470e+09 3.024019e+05 6.514004e+11 0.00000 1 6.H;5.C;6.N 0 0 0
335 291.213 629.704 196.749 0.014 0.102 0.037 9.020 176.174 121.056 1586.984 2723.409 1059.777 0.943 2.716 1.031 5.136 11.745 5.553 283 299 613 645 188 204 2.720292e+08 3.021447e+05 1.115238e+11 0.00000 1 162.H;161.C;162.N 0 0 0
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355 598.108 637.568 224.481 0.004 0.083 0.044 6.930 176.005 119.214 3259.432 2757.420 1209.152 0.754 2.820 1.131 4.106 12.195 6.094 592 604 619 655 216 232 4.022437e+08 3.048889e+05 1.438173e+11 0.00000 1 140.H;139.C;140.N 0 0 0
356 302.960 638.452 243.992 0.014 0.144 0.040 8.940 175.986 117.918 1651.002 2761.243 1314.250 0.961 2.636 1.069 5.235 11.401 5.759 294 310 622 654 235 251 2.029538e+08 2.994990e+05 9.010835e+10 0.00000 1 130.H;129.C;130.N 0 0 0
362 461.305 642.938 324.408 0.005 0.031 0.010 7.862 175.890 112.577 2513.912 2780.643 1747.407 0.827 2.618 1.040 4.504 11.321 5.603 455 467 626 658 316 332 7.774572e+08 3.059766e+05 2.717711e+11 0.00000 1 19.H;18.C;19.N 0 0 0
367 297.821 641.105 317.597 0.008 0.071 0.039 8.975 175.929 113.029 1622.994 2772.714 1710.718 0.843 2.676 1.067 4.592 11.575 5.747 291 303 625 657 309 325 3.537670e+08 3.031485e+05 1.220174e+11 0.00000 1 152.H;151.C;152.N 0 0 0
368 166.693 641.896 137.025 0.012 0.109 0.033 9.868 175.912 125.023 908.403 2776.136 738.077 0.812 2.749 1.047 4.424 11.890 5.642 160 172 625 657 129 145 2.371253e+08 3.011639e+05 8.281439e+10 0.00000 1 112.H;111.C;112.N 0 0 0
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377 560.370 645.060 245.121 0.012 0.075 0.026 7.187 175.844 117.843 3053.777 2789.821 1320.332 0.927 2.665 1.039 5.053 11.526 5.599 552 568 629 661 237 253 3.244134e+08 3.012085e+05 1.320404e+11 0.00000 1 57.H;56.C;57.N 0 0 0
381 399.140 647.759 375.138 0.001 0.019 0.007 8.285 175.786 109.207 2175.142 2801.493 2020.660 0.700 2.522 1.064 3.816 10.909 5.729 393 405 631 663 367 383 1.191341e+09 3.005292e+05 3.375125e+11 0.00000 1 48.H;47.C;48.N 0 0 0
385 456.261 649.295 239.897 0.004 0.046 0.015 7.896 175.753 118.190 2486.425 2808.134 1292.192 0.781 2.715 1.081 4.256 11.740 5.825 450 462 633 665 231 247 6.040686e+08 3.016528e+05 2.021397e+11 0.00000 1 30.H;29.C;30.N 0 0 0
393 316.029 651.295 276.376 0.009 0.083 0.040 8.851 175.710 115.767 1722.221 2816.788 1488.683 0.941 2.648 1.048 5.130 11.452 5.647 308 324 635 667 268 284 3.164593e+08 3.014359e+05 1.299360e+11 0.00000 1 144.H;143.C;144.N 0 0 0
397 423.809 653.436 179.014 0.027 0.758 0.948 8.117 175.664 122.234 2309.578 2826.045 964.248 0.541 2.510 2.248 2.950 10.855 12.107 422 424 647 659 173 185 3.886631e+07 3.048704e+05 3.000199e+09 0.00000 1 145.H;;145.N 0 0 0
401 495.027 655.483 355.325 0.004 0.074 0.028 7.632 175.620 110.523 2697.681 2834.900 1913.940 0.744 2.732 1.066 4.052 11.816 5.744 489 501 639 671 347 363 4.372100e+08 3.018577e+05 1.397398e+11 0.00000 1 155.H;154.C;155.N 0 0 0
403 347.599 655.856 118.462 0.003 0.027 0.018 8.636 175.612 126.256 1894.267 2836.510 638.088 0.765 2.589 1.069 4.169 11.196 5.758 341 353 639 671 110 126 8.943155e+08 3.077268e+05 2.772050e+11 0.00000 1 14.H;13.C;14.N 0 0 0
404 478.434 656.274 358.095 0.005 0.038 0.012 7.745 175.603 110.339 2607.257 2838.321 1928.861 0.813 2.653 1.033 4.432 11.473 5.563 472 484 640 672 350 366 7.214948e+08 3.069281e+05 2.321296e+11 0.00000 1 99.H;98.C;99.N 0 0 0
407 275.795 657.438 204.713 0.007 0.067 0.025 9.125 175.578 120.527 1502.962 2843.352 1102.676 0.889 2.658 1.041 4.846 11.497 5.606 269 281 641 673 196 212 4.455971e+08 3.021483e+05 1.557085e+11 0.00000 1 66.H;65.C;66.N 0 0 0
408 292.681 656.786 244.519 0.009 0.079 0.048 9.010 175.592 117.883 1594.987 2840.535 1317.088 0.848 2.623 1.055 4.621 11.346 5.685 286 298 640 672 236 252 3.172160e+08 3.047254e+05 1.080940e+11 0.00000 1 153.H;152.C;153.N 0 0 0
411 426.452 658.554 242.562 0.151 0.239 0.307 8.099 175.554 118.013 2323.981 2848.182 1306.546 1.219 1.877 1.171 6.641 8.117 6.305 419 433 647 669 235 249 7.486113e+07 3.223607e+05 2.666502e+10 0.00000 1 131.H;130.C;131.N 0 0 0
413 404.867 657.810 322.445 0.002 0.025 0.015 8.246 175.570 112.707 2206.350 2844.962 1736.831 0.785 2.593 1.072 4.280 11.215 5.772 398 410 641 673 314 330 9.682474e+08 3.033508e+05 3.085212e+11 0.00000 1 32.H;31.C;32.N 0 0 0
417 292.828 659.159 177.569 0.006 0.064 0.039 9.009 175.541 122.330 1595.787 2850.799 956.463 0.763 2.643 1.075 4.157 11.432 5.790 286 298 643 675 169 185 3.826554e+08 3.036292e+05 1.234171e+11 0.00000 1 103.H;102.C;103.N 0 0 0
418 424.544 658.554 266.048 0.019 0.099 0.026 8.112 175.554 116.453 2313.579 2848.182 1433.053 1.013 2.639 1.029 5.519 11.412 5.542 416 432 642 674 258 274 3.034634e+08 3.025010e+05 1.347987e+11 0.00000 1 79.H;78.C;79.N 0 0 0
424 393.707 661.067 264.828 0.003 0.018 0.007 8.322 175.500 116.534 2145.534 2859.050 1426.484 0.895 2.502 1.039 4.877 10.821 5.597 387 399 645 677 256 272 1.208946e+09 3.017123e+05 3.949011e+11 0.00000 1 41.H;40.C;41.N 0 0 0
437 455.233 664.976 118.131 0.006 0.048 0.017 7.903 175.416 126.278 2480.823 2875.955 636.304 0.825 2.708 1.052 4.496 11.712 5.667 449 461 648 680 110 126 5.216150e+08 3.015324e+05 1.770678e+11 0.00000 1 163.H;162.C;163.N 0 0 0
441 435.410 667.721 100.697 0.020 0.100 0.040 8.038 175.357 127.436 2372.795 2887.828 542.397 0.995 2.714 1.031 5.421 11.738 5.555 427 443 651 683 92 108 2.791875e+08 3.040997e+05 1.171168e+11 0.00000 1 161.H;160.C;161.N 0 0 0
442 408.538 668.233 183.320 0.008 0.039 0.017 8.221 175.346 121.948 2226.355 2890.042 987.441 0.955 2.665 1.041 5.204 11.524 5.605 400 416 652 684 175 191 6.773694e+08 3.052482e+05 2.772840e+11 0.00000 1 28.H;27.C;28.N 0 0 0
444 324.986 669.257 186.827 0.006 0.085 0.030 8.790 175.324 121.715 1771.034 2894.469 1006.336 0.814 2.711 1.064 4.436 11.725 5.733 318 330 653 685 178 194 3.157508e+08 2.994302e+05 1.087373e+11 0.00000 1 127.H;126.C;127.N 0 0 0
448 325.720 671.072 126.441 0.015 0.097 0.053 8.785 175.285 125.726 1775.035 2902.318 681.068 0.976 2.775 1.063 5.319 12.001 5.728 317 333 653 689 118 134 2.748593e+08 3.034377e+05 1.256717e+11 0.00000 1 159.H;158.C;159.N 0 0 0
449 353.914 672.049 178.984 0.001 0.022 0.008 8.593 175.264 122.236 1928.676 2906.544 964.086 0.707 2.643 1.063 3.851 11.429 5.724 347 359 656 688 170 186 1.053845e+09 2.996128e+05 3.126932e+11 0.00000 1 23.H;22.C;23.N 0 0 0
451 441.577 672.282 284.626 0.003 0.016 0.009 7.996 175.259 115.219 2406.404 2907.551 1533.123 0.814 2.555 1.057 4.438 11.048 5.691 435 447 656 688 276 292 1.563556e+09 3.092013e+05 4.930202e+11 0.00000 1 38.H;37.C;38.N 0 0 0
455 516.465 674.143 152.803 0.008 0.054 0.020 7.486 175.219 123.975 2814.513 2915.601 823.064 0.813 2.656 1.036 4.432 11.487 5.581 510 522 658 690 144 160 4.734226e+08 3.067646e+05 1.564197e+11 0.00000 1 80.H;;80.N 0 0 0
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464 558.755 678.563 371.434 0.029 0.626 0.368 7.198 175.124 109.453 3044.974 2934.719 2000.711 0.588 2.717 1.194 3.207 11.752 6.433 556 560 668 688 366 376 5.206984e+07 3.089250e+05 6.243057e+09 0.00000 1 90.HD21;;90.ND2 0 0 0
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478 472.267 682.565 341.429 0.005 0.072 0.029 7.787 175.038 111.446 2573.648 2952.026 1839.090 0.754 2.745 1.064 4.107 11.870 5.733 466 478 666 698 333 349 5.042574e+08 3.059608e+05 1.665237e+11 0.00000 1 111.H;110.C;111.N 0 0 0
489 614.554 686.986 284.942 0.012 0.082 0.025 6.818 174.943 115.198 3349.056 2971.145 1534.826 0.851 2.724 1.034 4.636 11.779 5.572 608 620 670 702 276 292 3.094871e+08 3.029608e+05 1.094452e+11 0.00000 1 109.H;108.C;109.N 0 0 0
492 412.943 690.755 287.547 0.017 0.340 0.132 8.191 174.862 115.025 2250.362 2987.446 1548.855 0.832 2.846 1.076 4.531 12.307 5.796 406 418 672 708 280 294 1.368624e+08 3.106458e+05 5.248129e+10 0.00000 1 139.H;138.C;139.N 0 0 0
493 290.919 690.569 95.412 0.005 0.070 0.032 9.022 174.866 127.787 1585.384 2986.641 513.933 0.797 2.661 1.058 4.344 11.510 5.699 284 296 674 706 87 103 4.299276e+08 3.032292e+05 1.427459e+11 0.00000 1 151.H;150.C;151.N 0 0 0
494 431.298 691.406 159.713 0.009 0.090 0.037 8.066 174.848 123.516 2350.389 2990.264 860.286 0.825 2.583 1.046 4.495 11.171 5.636 425 437 675 707 151 167 3.053443e+08 3.039029e+05 1.029587e+11 0.00000 1 113.H;112.C;113.N 0 0 0
500 379.611 690.801 354.813 0.002 0.016 0.006 8.418 174.861 110.557 2068.713 2987.647 1911.183 0.794 2.541 1.046 4.325 10.990 5.634 373 385 674 706 346 362 1.509661e+09 3.058179e+05 4.624316e+11 0.00000 1 39.H;38.C;39.N 0 0 0
502 441.871 691.592 284.972 0.049 0.124 0.245 7.994 174.844 115.196 2408.004 2991.069 1534.988 0.785 1.117 1.169 4.279 4.831 6.296 439 443 688 694 281 287 4.202466e+07 3.123562e+05 1.453016e+09 0.00000 1 119.H;;119.N 0 0 0
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507 385.925 694.198 244.097 0.001 0.016 0.006 8.375 174.788 117.911 2103.122 3002.338 1314.818 0.740 2.539 1.062 4.031 10.980 5.721 379 391 678 710 236 252 1.398085e+09 3.000236e+05 4.124329e+11 0.00000 1 42.H;41.C;42.N 0 0 0
514 399.140 695.827 248.674 0.001 0.014 0.008 8.285 174.753 117.607 2175.142 3009.382 1339.470 0.840 2.517 1.063 4.577 10.886 5.726 393 405 679 711 240 256 1.549734e+09 3.013852e+05 5.057862e+11 0.00000 1 43.H;42.C;43.N 0 0 0
515 485.188 695.920 465.334 0.009 0.073 0.036 7.699 174.751 103.216 2644.067 3009.785 2506.494 0.878 2.656 1.047 4.786 11.487 5.639 479 491 679 711 457 473 3.316490e+08 3.019686e+05 1.159171e+11 0.00000 1 148.H;147.C;148.N 0 0 0
525 413.677 701.457 383.223 0.001 0.008 0.003 8.186 174.632 108.670 2254.363 3033.733 2064.207 0.675 2.630 1.078 3.681 11.373 5.809 407 419 685 717 375 391 3.846886e+09 3.052278e+05 1.067723e+12 0.00000 1 45.H;44.C;45.N 0 0 0
534 447.891 702.807 210.419 0.003 0.035 0.021 7.953 174.603 120.148 2440.813 3039.569 1133.410 0.779 2.633 1.082 4.244 11.386 5.828 441 453 686 718 202 218 7.113853e+08 3.024567e+05 2.306644e+11 0.00000 1 27.H;26.C;27.N 0 0 0
540 324.252 704.622 189.598 0.003 0.039 0.019 8.795 174.564 121.531 1767.033 3047.418 1021.257 0.765 2.597 1.057 4.167 11.230 5.693 318 330 688 720 181 197 7.022763e+08 3.038571e+05 2.193854e+11 0.00000 1 34.H;33.C;34.N 0 0 0
543 465.071 705.552 301.518 0.006 0.082 0.044 7.836 174.544 114.097 2534.438 3051.443 1624.110 0.820 2.703 1.099 4.467 11.689 5.922 459 471 689 721 293 309 3.788958e+08 3.038226e+05 1.356134e+11 0.00000 1 55.H;54.C;55.N 0 0 0
544 302.960 706.297 306.893 0.004 0.059 0.018 8.940 174.528 113.740 1651.002 3054.663 1653.061 0.790 2.673 1.052 4.303 11.561 5.668 296 308 690 722 298 314 4.572431e+08 2.996332e+05 1.511746e+11 0.00000 1 81.H;80.C;81.N 0 0 0
546 359.347 707.274 230.066 0.076 0.298 0.099 8.556 174.507 118.843 1958.284 3058.889 1239.238 1.194 2.542 1.037 6.506 10.995 5.587 349 369 693 721 224 236 7.940293e+07 3.011794e+05 3.809834e+10 0.00000 1 73.H;72.C;73.N 0 0 0
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551 473.148 709.880 118.221 0.008 0.079 0.028 7.781 174.451 126.272 2578.450 3070.159 636.791 0.861 2.790 1.036 4.690 12.067 5.581 467 479 691 727 110 126 3.395548e+08 3.008721e+05 1.259982e+11 0.00000 1 78.H;77.C;78.N 0 0 0
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556 410.887 712.811 199.278 0.001 0.013 0.007 8.205 174.388 120.888 2239.159 3082.838 1073.401 0.685 2.532 1.100 3.734 10.952 5.926 404 416 696 728 191 207 1.701941e+09 3.012410e+05 4.784051e+11 0.00000 1 46.H;45.C;46.N 0 0 0
567 237.910 715.789 142.791 0.004 0.040 0.016 9.383 174.324 124.640 1296.507 3095.717 769.136 0.802 2.610 1.045 4.368 11.290 5.631 231 243 699 731 134 150 6.106066e+08 3.006055e+05 1.972562e+11 0.00000 1 25.H;24.C;25.N 0 0 0
570 419.845 717.185 218.278 0.001 0.014 0.006 8.144 174.294 119.626 2287.972 3101.755 1175.741 0.594 2.887 1.107 3.236 12.486 5.961 415 423 699 735 210 226 2.079384e+09 3.039358e+05 5.374505e+11 0.00000 1 49.H;48.C;49.N 0 0 0
582 402.077 723.746 234.056 0.002 0.027 0.009 8.265 174.153 118.578 2191.146 3130.131 1260.728 0.738 2.634 1.052 4.022 11.392 5.668 396 408 707 739 226 242 9.104638e+08 2.997797e+05 2.786799e+11 0.00000 1 102.H;101.C;102.N 0 0 0
583 327.482 725.235 149.024 0.003 0.023 0.008 8.773 174.121 124.226 1784.637 3136.571 802.709 0.745 2.611 1.053 4.061 11.291 5.673 321 333 709 741 141 157 1.097447e+09 3.061515e+05 3.264518e+11 0.00000 1 13.H;12.C;13.N 0 0 0
588 412.209 728.586 302.406 0.011 0.116 0.046 8.196 174.049 114.038 2246.361 3151.061 1628.895 0.896 2.686 1.053 4.882 11.615 5.670 406 418 712 744 294 310 2.964572e+08 3.047040e+05 1.062366e+11 0.00000 1 64.H;63.C;64.N 0 0 0
591 237.323 729.609 273.952 0.004 0.041 0.011 9.387 174.027 115.928 1293.306 3155.488 1475.627 0.759 2.622 1.044 4.136 11.338 5.621 231 243 713 745 265 281 7.021699e+08 3.045011e+05 2.136508e+11 0.00000 1 33.H;32.C;33.N 0 0 0
599 230.274 736.450 88.878 0.010 0.117 0.032 9.435 173.880 128.221 1254.896 3185.072 478.738 0.852 2.721 1.040 4.644 11.766 5.602 224 236 720 752 80 96 2.612237e+08 3.009859e+05 9.203828e+10 0.00000 1 62.H;61.C;62.N 0 0 0
609 295.324 739.381 196.674 0.007 0.073 0.031 8.992 173.817 121.061 1609.390 3197.750 1059.371 0.822 2.657 1.049 4.478 11.491 5.652 289 301 723 755 188 204 3.893121e+08 3.036654e+05 1.283939e+11 0.00000 1 71.H;70.C;71.N 0 0 0
612 170.217 745.105 143.318 0.012 0.088 0.041 9.844 173.694 124.605 927.608 3222.504 771.974 0.909 2.666 1.040 4.953 11.530 5.602 162 178 729 761 135 151 2.787736e+08 3.023504e+05 1.108436e+11 0.00000 1 157.H;156.C;157.N 0 0 0
613 578.579 746.222 231.602 0.006 0.055 0.027 7.063 173.670 118.741 3153.003 3227.334 1247.510 0.763 2.702 1.046 4.160 11.687 5.635 572 584 730 762 223 239 5.057096e+08 3.092938e+05 1.598063e+11 0.00000 1 121.H;120.C;121.N 0 0 0
614 394.588 746.454 232.911 0.002 0.018 0.005 8.316 173.665 118.654 2150.335 3228.340 1254.565 0.765 2.543 1.038 4.169 10.997 5.591 388 400 730 762 224 240 1.591642e+09 3.064091e+05 4.711901e+11 0.00000 1 40.H;39.C;40.N 0 0 0
618 417.055 752.085 183.756 0.001 0.018 0.008 8.163 173.544 121.919 2272.768 3252.691 989.793 0.751 2.635 1.062 4.092 11.398 5.722 411 423 736 768 175 191 1.284790e+09 3.005382e+05 4.671052e+11 0.00000 1 51.H;50.C;51.N 0 0 0
625 442.018 761.438 105.815 0.012 0.122 0.037 7.993 173.343 127.096 2408.804 3293.142 569.969 0.969 2.699 1.032 5.282 11.673 5.557 434 450 745 777 97 113 2.452322e+08 2.997455e+05 1.055464e+11 0.00000 1 61.H;60.C;61.N 0 0 0
629 425.278 770.325 180.233 0.003 0.041 0.016 8.107 173.152 122.153 2317.580 3331.580 970.817 0.722 2.667 1.077 3.933 11.533 5.799 419 431 754 786 172 188 6.684416e+08 3.029803e+05 2.123489e+11 0.00000 1 145.H;144.C;145.N 0 0 0
631 506.774 771.256 220.521 0.001 0.018 0.011 7.552 173.132 119.477 2761.699 3335.605 1187.824 0.685 2.612 1.072 3.734 11.296 5.777 500 512 755 787 212 228 1.443432e+09 3.059569e+05 4.079285e+11 0.00000 1 21.H;20.C;21.N 0 0 0
633 199.291 772.140 209.049 0.009 0.073 0.024 9.646 173.113 120.239 1086.050 3339.429 1126.031 0.895 2.641 1.055 4.876 11.422 5.681 193 205 756 788 201 217 3.270358e+08 3.000312e+05 1.184087e+11 0.00000 1 59.H;58.C;59.N 0 0 0
634 580.928 773.815 193.949 0.002 0.022 0.007 7.047 173.077 121.242 3165.807 3346.674 1044.693 0.805 2.621 1.043 4.387 11.337 5.617 574 586 757 789 185 201 1.108988e+09 2.993622e+05 3.571485e+11 0.00000 1 31.H;30.C;31.N 0 0 0
635 251.272 773.769 267.990 0.012 0.086 0.026 9.292 173.078 116.324 1369.326 3346.472 1443.514 0.914 2.671 1.036 4.981 11.553 5.580 243 259 757 789 259 275 3.001408e+08 3.009226e+05 1.197669e+11 0.00000 1 58.H;57.C;58.N 0 0 0
636 439.374 776.095 260.508 0.002 0.017 0.012 8.011 173.028 116.821 2394.400 3356.535 1403.210 0.730 2.589 1.066 3.977 11.197 5.741 433 445 760 792 252 268 1.408097e+09 3.088666e+05 4.090727e+11 0.00000 1 15.H;14.C;15.N 0 0 0
637 363.458 775.770 303.460 0.023 0.106 0.056 8.528 173.035 113.968 1980.690 3355.126 1634.571 1.047 2.753 1.047 5.703 11.908 5.640 355 371 757 793 295 311 2.658185e+08 3.055636e+05 1.244034e+11 0.00000 1 126.H;125.C;126.N 0 0 0
638 418.523 779.864 167.737 0.008 0.046 0.025 8.153 172.947 122.983 2280.770 3372.836 903.509 0.849 2.474 1.088 4.624 10.699 5.862 412 424 763 795 159 175 4.666973e+08 3.047367e+05 1.638125e+11 0.00000 1 146.H;145.C;146.N 0 0 0
642 426.893 784.425 172.435 0.006 0.073 0.052 8.096 172.849 122.671 2326.382 3392.558 928.810 0.745 2.361 1.131 4.062 10.212 6.093 420 432 770 798 164 180 3.174299e+08 3.042074e+05 1.056795e+11 0.00000 1 68.H;;68.N 0 0 0
643 538.198 784.425 249.337 0.001 0.025 0.011 7.338 172.849 117.563 2932.944 3392.558 1343.038 0.690 2.645 1.064 3.758 11.438 5.730 532 544 768 800 241 257 1.167173e+09 3.035678e+05 3.314067e+11 0.00000 1 11.H;10.C;11.N 0 0 0
646 330.125 793.638 79.228 0.007 0.093 0.031 8.755 172.651 128.862 1799.041 3432.405 426.757 0.823 2.719 1.046 4.484 11.761 5.637 324 336 777 809 71 87 3.172209e+08 3.012827e+05 1.106723e+11 0.00000 1 160.H;159.C;160.N 0 0 0
650 414.705 806.481 77.617 0.004 0.051 0.022 8.179 172.375 128.969 2259.964 3487.950 418.080 0.797 2.607 1.054 4.345 11.275 5.679 408 420 790 822 69 85 6.028339e+08 3.043380e+05 1.932169e+11 0.00000 1 26.H;25.C;26.N 0 0 0
651 310.743 812.902 228.079 0.005 0.055 0.017 8.887 172.237 118.975 1693.413 3515.722 1228.534 0.758 2.755 1.053 4.130 11.916 5.673 304 316 796 828 220 236 4.700473e+08 3.009719e+05 1.536443e+11 0.00000 1 72.H;71.C;72.N 0 0 0
652 422.635 817.090 197.306 0.009 0.061 0.029 8.125 172.147 121.019 2303.176 3533.834 1062.777 0.829 2.654 1.066 4.517 11.478 5.740 416 428 801 833 189 205 4.062995e+08 3.057586e+05 1.389261e+11 0.00000 1 56.H;55.C;56.N 0 0 0
653 324.252 835.052 136.001 0.016 0.093 0.030 8.795 171.761 125.091 1767.033 3611.516 732.563 0.972 2.662 1.032 5.297 11.514 5.559 316 332 819 851 128 144 2.563421e+08 3.004353e+05 1.068174e+11 0.00000 1 60.H;59.C;60.N 0 0 0
655 442.311 864.740 224.496 0.004 0.046 0.027 7.991 171.123 119.213 2410.405 3739.912 1209.233 0.769 2.678 1.068 4.188 11.583 5.755 436 448 848 880 216 232 5.990904e+08 3.060217e+05 1.926213e+11 0.00000 1 124.H;123.C;124.N 0 0 0
656 316.616 879.863 263.865 0.005 0.037 0.014 8.847 170.798 116.598 1725.421 3805.318 1421.294 0.837 2.600 1.035 4.560 11.246 5.573 310 322 863 895 255 271 6.314861e+08 3.027401e+05 2.051100e+11 0.00000 1 24.H;23.C;24.N 0 0 0
658 411.622 974.091 166.066 0.011 0.072 0.023 8.200 168.773 123.094 2243.160 4212.845 894.507 0.897 2.682 1.042 4.887 11.601 5.613 405 417 958 990 158 174 3.424320e+08 3.017979e+05 1.203833e+11 0.00000 1 156.H;155.C;156.N 0 0 0
709 595.819 437.727 333.284 2.000 2.000 2.000 6.946 180.300 111.987 3246.955 1893.126 1795.218 4.143 15.686 31.766 22.580 67.839 171.106 594 596 436 438 332 334 1.048023e+06 0.000000e+00 6.638980e+07 0.00000 1 129.HE22;;129.NE2 0 0 0
710 667.975 437.007 349.228 2.000 2.000 2.000 6.454 180.315 110.928 3640.174 1890.013 1881.096 5.157 11.365 20.474 28.106 49.154 110.280 666 668 436 438 348 350 2.304028e+06 0.000000e+00 6.925724e+07 0.00000 1 75.HE21;;75.NE2 0 0 0
712 603.861 446.850 347.075 2.000 2.000 2.000 6.891 180.104 111.071 3290.782 1932.583 1869.500 3.294 9.308 18.534 17.949 40.258 99.834 602 604 445 447 346 348 3.926516e+06 0.000000e+00 1.336031e+08 0.00000 1 109.HE21;;109.NE2 0 0 0
713 609.603 412.249 326.796 2.000 2.000 2.000 6.852 180.847 112.418 3322.075 1782.937 1760.266 3.579 11.938 16.874 19.502 51.629 90.890 608 610 411 413 325 327 1.653318e+07 0.000000e+00 4.644080e+08 0.00000 1 66.HE21;;66.NE2 0 0 0
714 615.399 454.761 333.691 2.000 2.000 2.000 6.812 179.934 111.960 3353.660 1966.797 1797.407 2.542 10.803 13.513 13.853 46.720 72.787 614 616 453 455 332 334 1.020140e+07 0.000000e+00 3.267754e+08 0.00000 1 94.HE21;;94.NE2 0 0 0
715 635.495 528.844 330.650 2.000 2.000 2.000 6.676 178.342 112.162 3463.175 2287.197 1781.026 2.649 10.384 14.334 14.436 44.911 77.210 634 636 527 529 329 331 1.157743e+07 0.000000e+00 3.028832e+08 0.00000 1 30.HD22;;30.ND2 0 0 0
718 619.701 424.375 327.127 2.000 2.000 2.000 6.783 180.587 112.396 3377.103 1835.381 1762.050 3.084 10.988 17.781 16.809 47.523 95.777 618 620 423 425 326 328 1.566978e+07 0.000000e+00 4.529340e+08 0.00000 1 49.HE22;;49.NE2 0 0 0
719 648.233 408.939 316.678 2.000 2.000 2.000 6.589 180.918 113.090 3532.589 1768.620 1705.771 4.474 24.213 17.271 24.379 104.720 93.029 647 649 407 409 315 317 2.051822e+06 0.000000e+00 8.478861e+07 0.00000 1 33.HE22;;33.NE2 0 0 0
720 331.892 617.516 100.321 2.000 2.000 2.000 8.743 176.436 127.461 1808.670 2670.693 540.374 4.151 47.266 5.972 22.623 204.420 32.170 330 332 616 618 99 101 1.407960e+07 0.000000e+00 3.049059e+08 0.00000 1 114.H;;114.N 0 0 0
721 612.118 547.127 213.778 2.000 2.000 2.000 6.835 177.949 119.925 3335.777 2366.271 1151.502 4.868 12.125 6.283 26.527 52.441 33.842 611 613 546 548 212 214 3.360383e+08 0.000000e+00 7.831607e+09 0.00000 1 141.H;140.C;141.N 0 0 0
722 611.934 615.614 237.048 2.000 2.000 2.000 6.836 176.477 118.379 3334.775 2662.468 1276.846 7.773 11.212 6.632 42.357 48.492 35.721 610 612 614 616 236 238 1.894715e+07 0.000000e+00 4.415803e+08 0.00000 1 75.H;74.C;75.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 4
2 . . C 13 CO . 'not observed' 22 ppm . . . 176 . . 31080 4
3 . . N 15 N . 'not observed' 34 ppm . . . 117 . . 31080 4
stop_
save_