Content for NMR-STAR saveframe, "spectral_peak_list_2"
save_spectral_peak_list_2
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_2
_Spectral_peak_list.Entry_ID 31080
_Spectral_peak_list.ID 2
_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 5
_Spectral_peak_list.Experiment_name '3D C(CO)NH'
_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 11.062ppm 5.559ppm
DATA Y_AXIS 13C 1 1024 77.730ppm 7.803ppm
DATA Z_AXIS 15N 1 512 133.082ppm 101.148ppm
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
1 292.534 77.888 243.814 0.181 3.265 11.318 9.077 72.474 117.908 1594.186 1071.301 1235.597 0.733 0.842 4.567 3.995 11.581 23.143 287 297 65 89 215 271 2.705807e+07 4.999426e+05 2.751694e+10 0.00000 1 153.H;152.CB;153.N 0 0 0
2 320.581 89.943 169.213 0.272 0.956 11.382 8.886 71.650 122.570 1747.027 1237.107 857.537 0.852 0.803 4.566 4.642 11.046 23.142 315 325 76 102 141 197 2.640992e+07 4.915079e+05 2.833785e+10 0.00000 1 82.H;81.CB;82.N 0 0 0
3 516.319 115.296 147.627 0.099 0.586 9.548 7.553 69.917 123.919 2813.712 1585.823 748.141 0.753 0.640 4.745 4.101 8.807 24.045 510 522 103 127 115 179 3.692216e+07 4.855142e+05 4.367783e+10 0.00000 1 80.H;79.CB;80.N 0 0 0
5 455.674 117.622 239.413 0.043 0.428 3.721 7.966 69.758 118.183 2483.224 1617.817 1213.296 0.776 0.807 4.641 4.231 11.094 23.521 449 461 101 133 205 273 9.359068e+07 4.832312e+05 1.247499e+11 0.00000 1 30.H;29.CB;30.N 0 0 0
6 455.380 121.235 110.214 0.074 0.746 5.584 7.968 69.511 126.257 2481.624 1667.518 558.543 0.732 0.916 4.650 3.987 12.603 23.566 449 461 105 137 76 144 5.523172e+07 4.882335e+05 7.281603e+10 0.00000 1 163.H;162.CB;163.N 0 0 0
7 316.029 151.182 279.210 0.171 1.064 15.795 8.917 67.464 115.696 1722.221 2079.418 1414.977 0.825 0.693 4.714 4.495 9.537 23.888 312 320 142 160 256 302 1.917508e+07 4.774273e+05 1.343624e+10 0.00000 1 144.H;143.CB;144.N 0 0 0
9 237.176 154.883 275.962 0.029 0.152 2.332 9.454 67.211 115.899 1292.506 2130.327 1398.515 0.760 0.683 4.651 4.139 9.397 23.570 231 243 140 168 241 309 1.212814e+08 4.806388e+05 1.362950e+11 0.00000 1 33.H;32.CB;33.N 0 0 0
10 483.720 157.517 250.823 0.057 0.759 5.055 7.775 67.031 117.470 2636.065 2166.547 1271.116 0.697 0.784 4.632 3.799 10.783 23.473 477 489 141 173 216 284 5.894512e+07 4.862630e+05 6.765451e+10 0.00000 1 94.H;93.CA;94.N 0 0 0
11 325.133 164.392 183.119 0.139 0.682 9.095 8.855 66.561 121.701 1771.834 2261.120 928.007 0.870 0.584 4.602 4.739 8.036 23.324 319 331 152 176 154 212 3.105864e+07 4.818643e+05 3.494912e+10 0.00000 1 127.H;126.CB;127.N 0 0 0
12 456.555 163.763 332.032 0.037 0.229 2.626 7.960 66.604 112.395 2488.025 2252.468 1682.668 0.715 0.721 4.645 3.896 9.914 23.540 450 462 149 177 298 366 1.106206e+08 4.879158e+05 1.206960e+11 0.00000 1 20.H;19.CB;20.N 0 0 0
13 315.588 167.348 278.346 0.299 1.235 15.575 8.920 66.359 115.750 1719.820 2301.767 1410.598 0.873 0.656 4.554 4.756 9.018 23.077 310 320 157 177 254 302 2.055329e+07 4.859380e+05 1.779326e+10 0.00000 1 144.H;143.CA;144.N 0 0 0
15 310.596 175.365 227.748 0.145 1.028 9.441 8.954 65.811 118.912 1692.613 2412.036 1154.178 0.774 0.766 4.751 4.217 10.534 24.075 304 316 162 188 195 259 3.498478e+07 4.901536e+05 4.078274e+10 0.00000 1 72.H;71.CB;72.N 0 0 0
21 485.042 185.093 479.617 0.095 1.918 18.182 7.766 65.146 103.172 2643.267 2545.848 2430.598 0.655 0.606 4.613 3.568 8.332 23.376 480 490 175 195 453 505 2.309315e+07 4.949530e+05 1.894346e+10 0.00000 1 148.H;147.CB;148.N 0 0 0
27 379.464 193.418 361.972 0.014 0.084 0.711 8.485 64.577 110.524 2067.913 2660.343 1834.395 0.797 0.711 4.596 4.342 9.784 23.291 373 385 179 207 327 395 4.018257e+08 4.887824e+05 4.744331e+11 0.00000 1 39.H;38.CB;39.N 0 0 0
32 345.103 197.616 341.105 0.023 0.225 1.971 8.719 64.290 111.828 1880.663 2718.093 1728.648 0.795 0.739 4.681 4.334 10.162 23.724 339 351 183 211 307 375 1.467198e+08 4.798899e+05 1.846430e+11 0.00000 1 10.H;9.CA;10.N 0 0 0
33 478.434 199.986 366.020 0.117 0.354 5.896 7.811 64.128 110.271 2607.257 2750.691 1854.912 0.821 0.677 4.641 4.472 9.318 23.522 472 484 185 213 332 400 4.873408e+07 4.855364e+05 5.702957e+10 0.00000 1 99.H;98.CB;99.N 0 0 0
34 300.904 203.922 195.360 0.070 0.434 6.534 9.020 63.859 120.936 1639.799 2804.820 990.044 0.819 0.740 4.533 4.464 10.173 22.972 294 306 189 217 163 227 4.765711e+07 4.784752e+05 5.874447e+10 0.00000 1 97.H;96.CA;97.N 0 0 0
38 399.287 205.268 249.207 0.008 0.040 0.397 8.350 63.767 117.571 2175.942 2823.332 1262.926 0.931 0.764 4.572 5.071 10.503 23.169 391 407 191 219 217 281 7.312979e+08 4.810009e+05 1.070540e+12 0.00000 1 43.H;42.CB;43.N 0 0 0
41 614.261 205.999 287.915 0.113 1.968 8.432 6.886 63.717 115.152 3347.455 2833.393 1459.092 0.779 0.720 4.605 4.246 9.898 23.335 608 620 193 217 256 318 3.465660e+07 4.917816e+05 3.909642e+10 0.00000 1 109.H;108.CB;109.N 0 0 0
45 392.386 204.668 359.715 0.003 0.028 0.270 8.397 63.808 110.665 2138.332 2815.082 1822.961 0.698 0.765 4.659 3.804 10.520 23.612 386 398 188 220 325 393 1.191960e+09 4.868998e+05 1.375997e+12 0.00000 1 44.H;43.CB;44.N 0 0 0
49 267.719 205.692 89.476 0.129 0.615 10.530 9.246 63.738 127.553 1458.950 2829.167 453.445 0.862 0.640 4.738 4.698 8.803 24.011 261 273 193 217 57 121 3.619465e+07 4.849453e+05 4.288584e+10 0.00000 1 150.H;149.CA;150.N 0 0 0
51 385.925 205.867 244.358 0.004 0.030 0.481 8.441 63.726 117.874 2103.122 2831.582 1238.354 0.784 0.720 4.645 4.272 9.908 23.540 379 391 191 219 210 278 6.798258e+08 4.781110e+05 8.273198e+11 0.00000 1 42.H;41.CB;42.N 0 0 0
55 461.400 210.022 328.192 0.039 0.150 2.015 7.927 63.442 112.635 2514.432 2888.729 1663.206 0.809 0.760 4.566 4.406 10.455 23.140 455 467 196 224 294 362 1.459681e+08 4.871152e+05 1.738730e+11 0.00000 1 19.H;18.CB;19.N 0 0 0
57 553.322 210.622 404.729 0.057 0.281 2.769 7.301 63.401 107.852 3015.366 2896.979 2051.078 0.891 0.712 4.616 4.853 9.790 23.391 547 559 196 224 370 438 1.120227e+08 4.849586e+05 1.476028e+11 0.00000 1 29.H;28.CA;29.N 0 0 0
59 275.648 214.001 202.673 0.222 0.583 10.326 9.192 63.170 120.479 1502.162 2943.461 1027.104 0.903 0.677 4.464 4.923 9.310 22.621 269 281 202 226 174 230 2.916281e+07 4.822742e+05 3.280748e+10 0.00000 1 66.H;65.CB;66.N 0 0 0
61 361.990 222.574 164.253 0.056 0.889 4.156 8.604 62.584 122.880 1972.688 3061.376 832.397 0.904 0.894 4.605 4.926 12.301 23.337 355 367 204 240 130 198 7.218182e+07 4.798376e+05 1.097129e+11 0.00000 1 53.H;52.CA;53.N 0 0 0
62 307.953 221.594 265.512 0.071 0.981 8.625 8.972 62.651 116.552 1678.209 3047.894 1345.560 0.772 0.803 4.597 4.209 11.047 23.295 301 313 205 237 234 296 4.135928e+07 4.799976e+05 5.385521e+10 0.00000 1 104.H;103.CA;104.N 0 0 0
63 500.460 223.145 197.569 0.152 0.582 10.342 7.661 62.545 120.798 2727.289 3069.224 1001.235 0.762 0.685 4.590 4.150 9.420 23.262 494 506 211 235 167 227 3.421737e+07 4.894359e+05 3.310271e+10 0.00000 1 106.H;105.CB;106.N 0 0 0
67 325.427 225.383 118.951 0.375 0.892 12.394 8.853 62.392 125.711 1773.434 3100.011 602.820 1.078 0.597 4.810 5.876 8.214 24.376 318 332 213 237 90 146 2.477399e+07 4.838336e+05 3.536840e+10 0.00000 1 159.H;158.CA;159.N 0 0 0
68 353.914 225.500 174.766 0.018 0.260 1.944 8.659 62.384 122.223 1928.676 3101.620 885.676 0.722 0.750 4.674 3.933 10.322 23.685 347 359 211 239 140 208 1.577987e+08 4.810942e+05 1.861801e+11 0.00000 1 23.H;22.CA;23.N 0 0 0
69 295.471 224.681 194.160 0.234 0.972 10.121 9.057 62.440 121.011 1610.191 3090.352 983.962 0.904 0.709 4.610 4.929 9.751 23.361 289 301 212 236 165 223 2.899748e+07 4.850802e+05 3.295426e+10 0.00000 1 71.H;70.CA;71.N 0 0 0
70 348.480 224.886 228.452 0.110 0.446 7.423 8.696 62.426 118.868 1899.068 3093.169 1157.747 0.795 0.766 4.642 4.331 10.532 23.524 342 354 209 239 194 262 5.404961e+07 4.913520e+05 6.782505e+10 0.00000 1 90.H;89.CA;90.N 0 0 0
71 455.233 230.284 111.142 0.151 1.100 14.576 7.969 62.057 126.199 2480.823 3167.420 563.246 0.743 0.678 4.797 4.051 9.321 24.312 451 459 221 239 86 136 2.116217e+07 4.799252e+05 1.431099e+10 0.00000 1 163.H;162.CA;163.N 0 0 0
72 441.724 232.025 287.243 0.022 0.101 1.467 8.061 61.938 115.194 2407.204 3191.365 1455.686 0.794 0.754 4.648 4.325 10.369 23.557 435 447 218 246 253 321 2.108380e+08 4.840738e+05 2.558704e+11 0.00000 1 38.H;37.CA;38.N 0 0 0
74 282.990 235.024 123.560 0.344 1.740 28.236 9.142 61.733 125.423 1542.172 3232.615 626.175 0.976 0.805 4.665 5.318 11.075 23.642 279 285 228 242 107 139 1.358312e+07 4.770352e+05 5.621899e+09 0.00000 1 63.H;62.CA;63.N 0 0 0
77 290.919 237.935 86.308 0.062 0.350 7.455 9.088 61.534 127.751 1585.384 3272.658 437.389 0.747 0.646 4.756 4.071 8.879 24.101 284 296 225 249 52 120 4.426770e+07 4.793738e+05 5.069520e+10 0.00000 1 151.H;150.CA;151.N 0 0 0
78 455.674 240.159 239.749 0.105 0.449 6.646 7.966 61.382 118.162 2483.224 3303.244 1214.999 0.797 0.711 4.717 4.343 9.776 23.905 449 461 228 252 205 273 4.852728e+07 4.869625e+05 5.300969e+10 0.00000 1 30.H;29.CA;30.N 0 0 0
79 500.607 242.514 198.385 0.219 1.072 11.649 7.660 61.221 120.747 2728.090 3335.641 1005.371 0.880 0.633 4.567 4.793 8.711 23.145 495 505 232 252 170 226 2.867934e+07 4.870648e+05 2.534998e+10 0.00000 1 106.H;105.CA;106.N 0 0 0
81 598.255 242.924 222.851 0.104 0.882 8.710 6.995 61.193 119.218 3260.232 3341.275 1129.364 0.767 0.881 4.658 4.181 12.117 23.608 592 604 227 257 192 252 3.369493e+07 4.825294e+05 4.192990e+10 0.00000 1 140.H;139.CA;140.N 0 0 0
82 347.159 244.007 170.141 0.177 7.118 16.509 8.705 61.119 122.512 1891.866 3356.165 862.240 0.725 0.971 4.688 3.953 13.361 23.760 343 351 233 255 148 192 1.822900e+07 4.851493e+05 1.443092e+10 0.00000 1 23.H;;23.N 0 0 0
83 330.566 247.181 68.242 0.284 1.421 14.042 8.818 60.902 128.880 1801.442 3399.830 345.833 0.848 0.868 4.775 4.619 11.935 24.201 325 335 236 258 40 96 2.369841e+07 4.886773e+05 2.437206e+10 0.00000 1 160.H;159.CA;160.N 0 0 0
84 460.960 248.249 183.391 0.058 0.394 6.450 7.930 60.829 121.684 2512.032 3414.519 929.386 0.767 0.655 4.671 4.178 9.011 23.674 454 466 236 260 149 217 5.227848e+07 4.786518e+05 5.969483e+10 0.00000 1 84.H;83.CA;84.N 0 0 0
85 516.759 248.542 147.691 0.187 1.769 17.442 7.550 60.809 123.915 2816.113 3418.544 748.465 0.725 0.683 4.632 3.950 9.401 23.474 512 520 240 256 125 169 1.844712e+07 4.881647e+05 1.110390e+10 0.00000 1 80.H;79.CA;80.N 0 0 0
88 254.797 252.170 231.860 0.282 1.146 11.337 9.334 60.561 118.655 1388.531 3468.446 1175.020 1.054 0.815 4.559 5.744 11.207 23.105 248 260 241 263 205 257 2.451535e+07 4.819254e+05 2.835618e+10 0.00000 1 136.H;135.CA;136.N 0 0 0
89 443.780 252.082 276.810 0.040 0.268 4.114 8.047 60.567 115.846 2418.407 3467.239 1402.813 0.737 0.716 4.688 4.016 9.847 23.758 437 449 238 266 242 310 7.282382e+07 4.785380e+05 8.532047e+10 0.00000 1 105.H;104.CA;105.N 0 0 0
90 373.150 253.838 237.781 0.051 0.446 5.974 8.528 60.447 118.285 2033.504 3491.386 1205.024 0.723 0.749 4.781 3.941 10.301 24.231 367 379 239 267 203 271 5.296270e+07 4.784102e+05 6.245937e+10 0.00000 1 83.H;82.CA;83.N 0 0 0
92 333.209 259.631 88.868 0.273 3.237 19.279 8.800 60.051 127.591 1815.846 3571.069 450.364 0.817 0.746 4.661 4.455 10.255 23.620 330 336 252 266 70 106 1.522507e+07 4.826162e+05 6.518691e+09 0.00000 1 114.H;113.CA;114.N 0 0 0
93 170.217 260.304 137.065 0.318 1.131 13.750 9.910 60.005 124.579 927.608 3580.325 694.619 1.029 0.677 4.739 5.609 9.310 24.016 164 176 250 270 111 163 2.163765e+07 4.855078e+05 2.283143e+10 0.00000 1 157.H;156.CA;157.N 0 0 0
95 429.977 262.440 345.810 0.037 0.698 4.407 8.141 59.859 111.534 2343.187 3609.704 1752.490 0.716 0.775 4.689 3.903 10.654 23.762 423 435 246 278 311 379 6.808705e+07 4.803936e+05 8.454107e+10 0.00000 1 98.H;97.CA;98.N 0 0 0
97 426.452 265.366 212.002 0.138 0.987 6.739 8.165 59.659 119.896 2323.981 3649.948 1074.382 0.820 0.808 4.479 4.471 11.120 22.698 420 432 250 280 181 243 3.981418e+07 4.871033e+05 5.486934e+10 0.00000 1 96.H;95.CA;96.N 0 0 0
98 485.188 267.238 190.240 0.063 0.580 5.570 7.765 59.531 121.256 2644.067 3675.704 964.094 0.791 0.801 4.559 4.309 11.022 23.103 479 491 251 283 158 222 5.183005e+07 4.780649e+05 6.484419e+10 0.00000 1 88.H;87.CA;88.N 0 0 0
99 405.454 268.292 257.880 0.038 0.384 2.849 8.308 59.459 117.029 2209.551 3690.192 1306.878 0.683 0.849 4.595 3.722 11.683 23.284 400 410 252 284 223 291 1.021053e+08 4.892388e+05 1.183652e+11 0.00000 1 35.H;34.CA;35.N 0 0 0
101 478.287 271.130 365.700 0.318 1.002 18.819 7.812 59.265 110.291 2606.457 3729.229 1853.290 0.794 0.594 4.278 4.329 8.176 21.681 475 481 266 276 350 380 1.448866e+07 4.850257e+05 4.028448e+09 0.00000 1 99.H;98.CA;99.N 0 0 0
104 439.815 272.768 206.738 0.055 0.461 5.339 8.074 59.153 120.225 2396.801 3751.766 1047.702 0.768 0.756 4.655 4.183 10.403 23.593 433 445 258 286 172 240 5.735308e+07 4.776581e+05 7.050884e+10 0.00000 1 95.H;94.CA;95.N 0 0 0
105 355.676 274.977 177.742 0.065 0.483 6.670 8.647 59.002 122.037 1938.278 3782.150 900.760 0.674 0.802 4.792 3.672 11.036 24.285 349 361 260 288 143 211 5.032659e+07 4.882769e+05 6.073622e+10 0.00000 1 85.H;84.CA;85.N 0 0 0
107 543.043 275.826 301.725 0.022 0.200 2.909 7.371 58.944 114.289 2959.351 3793.821 1529.076 0.697 0.714 4.710 3.798 9.827 23.870 537 549 261 289 267 335 1.082344e+08 4.785436e+05 1.239346e+11 0.00000 1 101.H;100.CA;101.N 0 0 0
109 360.815 281.180 229.284 0.117 0.996 13.868 8.612 58.578 118.816 1966.286 3867.468 1161.963 0.740 0.751 4.861 4.030 10.329 24.632 354 366 269 293 202 256 2.467671e+07 4.822703e+05 2.964941e+10 0.00000 1 93.H;92.CA;93.N 0 0 0
110 385.925 281.488 244.326 0.017 0.183 1.933 8.441 58.557 117.876 2103.122 3871.693 1238.192 0.768 0.663 4.747 4.184 9.124 24.059 379 391 270 292 210 278 1.737407e+08 4.815016e+05 1.647240e+11 0.00000 1 42.H;41.CA;42.N 0 0 0
111 354.207 280.917 322.719 0.034 0.195 2.766 8.657 58.596 112.977 1930.276 3863.846 1635.471 0.819 0.758 4.645 4.462 10.425 23.542 348 360 266 294 288 356 1.119366e+08 4.789915e+05 1.400503e+11 0.00000 1 18.H;17.CA;18.N 0 0 0
112 133.213 281.122 329.728 0.393 2.270 18.756 10.162 58.582 112.539 725.954 3866.663 1670.991 1.052 0.949 4.557 5.734 13.056 23.094 127 139 273 289 311 347 1.580586e+07 4.810742e+05 1.295598e+10 0.00000 1 128.H;127.CA;128.N 0 0 0
113 365.367 282.468 238.165 0.246 1.380 14.796 8.581 58.490 118.261 1991.092 3885.175 1206.971 0.848 0.691 5.137 4.623 9.508 26.031 359 371 273 291 208 268 2.494036e+07 4.885728e+05 2.729426e+10 0.00000 1 69.H;;69.N 0 0 0
114 392.386 282.058 359.715 0.013 0.043 1.053 8.397 58.518 110.665 2138.332 3879.541 1822.961 0.707 0.586 4.669 3.853 8.060 23.662 386 398 270 294 325 393 3.065258e+08 4.879083e+05 2.645230e+11 0.00000 1 44.H;43.CA;44.N 0 0 0
116 399.287 282.907 249.159 0.038 0.093 1.653 8.350 58.460 117.574 2175.942 3891.212 1262.682 0.968 0.631 4.533 5.273 8.684 22.970 391 407 270 294 217 281 1.669437e+08 4.788350e+05 1.938352e+11 0.00000 1 43.H;42.CA;43.N 0 0 0
120 593.703 285.862 245.478 0.156 0.640 12.385 7.026 58.258 117.804 3235.425 3931.858 1244.031 0.879 0.701 4.794 4.792 9.637 24.293 587 599 272 298 213 277 3.127304e+07 4.810225e+05 4.200366e+10 0.00000 1 74.H;73.CA;74.N 0 0 0
121 456.408 286.315 332.384 0.158 0.674 13.043 7.961 58.227 112.373 2487.225 3938.096 1684.452 0.774 0.611 4.570 4.218 8.400 23.162 451 461 276 296 303 361 3.117600e+07 4.900007e+05 2.562655e+10 0.00000 1 20.H;19.CA;20.N 0 0 0
122 303.107 288.846 244.742 0.131 0.691 11.722 9.005 58.054 117.850 1651.802 3972.907 1240.300 0.842 0.675 4.783 4.586 9.289 24.238 297 309 275 301 214 274 2.746394e+07 4.800965e+05 3.558114e+10 0.00000 1 130.H;129.CA;130.N 0 0 0
123 297.968 289.314 323.535 0.187 1.563 22.641 9.040 58.022 112.926 1623.794 3979.346 1639.607 0.781 0.675 4.528 4.257 9.290 22.949 293 301 280 298 304 342 1.597877e+07 4.826943e+05 1.006848e+10 0.00000 1 152.H;151.CA;152.N 0 0 0
126 488.419 291.304 142.634 0.097 0.446 5.628 7.743 57.886 124.231 2661.672 4006.713 722.839 0.826 0.699 4.612 4.502 9.618 23.371 482 494 277 305 108 176 5.928426e+07 4.867272e+05 7.363714e+10 0.00000 1 118.H;117.CA;118.N 0 0 0
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557 430.711 700.727 156.828 0.111 0.965 15.316 8.136 29.900 123.344 2347.188 9638.083 794.770 0.631 0.662 5.093 3.441 9.101 25.810 427 433 689 711 128 184 2.341403e+07 4.846641e+05 1.668445e+10 0.00000 1 113.H;;113.N 0 0 0
558 333.796 702.073 91.108 0.291 0.898 18.437 8.796 29.808 127.451 1819.046 9656.596 461.717 0.906 0.640 4.902 4.938 8.805 24.841 330 336 695 709 68 114 1.723166e+07 4.793493e+05 8.696149e+09 0.00000 1 114.H;113.CB;114.N 0 0 0
559 443.780 703.346 276.250 0.099 1.296 12.687 8.047 29.721 115.881 2418.407 9674.102 1399.974 0.691 0.787 4.943 3.767 10.826 25.051 438 448 690 716 245 307 2.726805e+07 4.802909e+05 2.908060e+10 0.00000 1 105.H;104.CB;105.N 0 0 0
561 386.072 707.574 369.604 0.005 0.108 0.812 8.440 29.432 110.047 2103.923 9732.255 1873.077 0.654 0.848 4.733 3.563 11.661 23.984 380 392 691 723 335 403 4.314484e+08 4.806272e+05 5.497006e+11 0.00000 1 50.H;49.CB;50.N 0 0 0
563 472.560 708.232 187.887 0.178 3.020 12.604 7.851 29.387 121.403 2575.249 9741.310 952.173 0.720 0.853 4.838 3.926 11.729 24.517 467 477 695 721 159 215 2.623957e+07 4.960868e+05 2.840064e+10 0.00000 1 67.H;66.CB;67.N 0 0 0
564 485.335 709.154 190.320 0.152 1.019 12.759 7.764 29.324 121.251 2644.867 9753.987 964.500 0.680 0.761 4.539 3.707 10.473 23.004 481 489 696 722 164 216 2.475493e+07 4.910233e+05 2.090186e+10 0.00000 1 88.H;87.CB;88.N 0 0 0
565 371.094 712.211 130.697 0.049 0.434 5.737 8.542 29.115 124.977 2022.301 9796.042 662.343 0.757 0.743 4.757 4.124 10.214 24.108 365 377 698 726 96 164 5.721225e+07 4.784241e+05 7.031397e+10 0.00000 1 7.H;6.CD;7.N 0 0 0
567 372.122 713.133 221.939 0.040 0.295 4.112 8.535 29.052 119.275 2027.902 9808.719 1124.741 0.720 0.720 4.703 3.925 9.903 23.834 366 378 699 727 187 255 7.011957e+07 4.797175e+05 7.780954e+10 0.00000 1 47.H;46.CD;47.N 0 0 0
568 409.419 713.996 180.142 0.055 0.115 2.142 8.281 28.993 121.887 2231.157 9820.591 912.924 0.954 0.645 4.611 5.200 8.876 23.370 401 417 701 725 146 214 1.348445e+08 4.845849e+05 1.894677e+11 0.00000 1 28.H;27.CB;28.N 0 0 0
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570 439.374 727.426 261.688 0.078 0.712 6.079 8.077 28.075 116.791 2394.400 10005.312 1326.179 0.713 0.767 4.692 3.887 10.554 23.779 433 445 712 742 227 295 5.548995e+07 4.912749e+05 6.483318e+10 0.00000 1 15.H;14.CG;15.N 0 0 0
571 439.815 728.831 207.890 0.098 2.396 13.522 8.074 27.979 120.153 2396.801 10024.629 1053.541 0.666 1.211 5.172 3.631 16.660 26.209 434 444 715 741 176 238 2.613536e+07 4.799084e+05 2.989763e+10 0.00000 1 95.H;94.CB;95.N 0 0 0
572 553.490 729.679 404.884 0.290 1.913 15.059 7.299 27.921 107.842 3016.281 10036.296 2051.866 0.860 0.736 4.674 4.684 10.130 23.686 548 558 718 740 377 431 2.263812e+07 0.000000e+00 2.356700e+10 0.00000 1 29.H;28.CG1;29.N 0 0 0
573 379.464 729.547 258.152 0.542 2.147 17.893 8.485 27.930 117.012 2067.913 10034.489 1308.257 1.037 0.738 4.756 5.650 10.146 24.104 375 383 720 738 235 281 1.738139e+07 4.845776e+05 1.356834e+10 0.00000 1 143.H;142.CG;143.N 0 0 0
574 344.956 732.181 341.041 0.089 0.564 9.031 8.720 27.750 111.832 1879.863 10070.709 1728.324 0.779 0.663 4.816 4.244 9.123 24.407 338 350 720 744 309 373 3.333652e+07 4.794632e+05 3.744754e+10 0.00000 1 10.H;9.CG;10.N 0 0 0
575 404.133 735.151 475.121 0.166 0.889 14.644 8.317 27.547 103.453 2202.349 10111.556 2407.811 0.824 0.661 4.713 4.490 9.087 23.884 400 408 724 746 451 499 1.999528e+07 4.773722e+05 1.692765e+10 0.00000 1 120.H;119.CG;120.N 0 0 0
576 362.137 737.096 164.093 0.617 5.624 15.229 8.603 27.414 122.890 1973.488 10138.319 831.587 1.386 0.884 4.346 7.553 12.157 22.027 358 366 728 746 145 183 1.670491e+07 4.866717e+05 1.162477e+10 0.00000 1 53.H;52.CG;53.N 0 0 0
577 380.407 739.583 143.992 0.070 0.421 5.474 8.478 27.244 124.146 2073.054 10172.527 729.718 0.671 0.684 4.614 3.656 9.402 23.383 375 385 725 753 109 177 5.403404e+07 0.000000e+00 5.226136e+10 0.00000 1 22.H;21.CG;22.N 0 0 0
578 593.556 740.754 246.182 0.183 0.830 9.882 7.027 27.164 117.760 3234.625 10188.624 1247.599 0.872 0.741 4.840 4.750 10.188 24.527 587 599 728 752 213 279 3.282359e+07 4.854890e+05 3.966136e+10 0.00000 1 74.H;73.CB;74.N 0 0 0
579 353.914 746.489 323.119 0.104 1.503 10.221 8.659 26.772 112.952 1928.676 10267.503 1637.499 0.753 0.763 4.602 4.106 10.497 23.323 348 358 734 758 295 351 2.772455e+07 4.825022e+05 2.752828e+10 0.00000 1 18.H;17.CG;18.N 0 0 0
580 464.631 747.937 305.965 0.249 3.013 10.643 7.905 26.673 114.024 2532.037 10287.424 1550.566 0.915 0.767 4.392 4.986 10.556 22.256 458 470 734 760 281 329 2.468415e+07 4.924314e+05 2.788048e+10 0.00000 1 55.H;54.CG;55.N 0 0 0
581 429.977 755.003 346.162 0.067 4.459 13.135 8.141 26.190 111.512 2343.187 10384.613 1754.274 0.568 0.899 4.824 3.095 12.364 24.446 426 432 743 767 319 373 2.464306e+07 4.914567e+05 1.618693e+10 0.00000 1 98.H;97.CG;98.N 0 0 0
582 441.577 760.431 287.787 0.114 0.819 5.813 8.062 25.819 115.160 2406.404 10459.266 1458.443 0.862 0.792 4.577 4.697 10.891 23.197 435 447 745 775 253 321 5.055053e+07 4.820872e+05 6.541939e+10 0.00000 1 38.H;37.CG;38.N 0 0 0
584 347.599 766.721 110.870 0.079 0.417 4.410 8.702 25.389 126.216 1894.267 10545.791 561.868 0.822 0.730 4.612 4.479 10.040 23.371 341 353 752 780 76 144 6.555093e+07 4.851688e+05 8.038393e+10 0.00000 1 14.H;13.CG;14.N 0 0 0
588 472.413 777.415 108.918 0.447 1.820 21.521 7.852 24.658 126.338 2574.448 10692.884 551.974 0.834 0.610 4.633 4.547 8.389 23.480 469 475 771 783 93 123 1.353687e+07 4.872351e+05 4.392365e+09 0.00000 1 78.H;77.CG;78.N 0 0 0
589 371.094 776.830 130.825 0.016 0.103 1.643 8.542 24.698 124.969 2022.301 10684.835 662.992 0.778 0.675 4.759 4.241 9.286 24.119 365 377 762 790 96 164 1.848798e+08 4.773106e+05 2.216486e+11 0.00000 1 7.H;6.CG;7.N 0 0 0
590 372.122 777.035 222.515 0.011 0.080 1.767 8.535 24.684 119.239 2027.902 10687.652 1127.661 0.711 0.705 4.871 3.872 9.697 24.686 366 378 763 791 188 256 2.293820e+08 4.796017e+05 2.665144e+11 0.00000 1 47.H;46.CG;47.N 0 0 0
592 488.272 777.854 143.546 0.101 0.878 10.774 7.744 24.628 124.174 2660.872 10698.921 727.462 0.735 0.822 4.573 4.008 11.308 23.177 482 494 764 790 113 173 3.173724e+07 4.812774e+05 3.475039e+10 0.00000 1 118.H;117.CG;118.N 0 0 0
594 389.008 779.025 199.025 0.022 0.246 3.911 8.420 24.548 120.707 2119.927 10715.018 1008.615 0.590 0.719 4.820 3.216 9.885 24.429 385 393 765 793 165 233 7.671742e+07 4.784951e+05 6.443773e+10 0.00000 1 4.H;;4.N 0 0 0
596 316.029 804.641 279.002 0.196 0.713 7.721 8.917 22.797 115.709 1722.221 11067.356 1413.923 1.191 0.662 4.611 6.492 9.099 23.368 306 326 793 815 247 311 3.555252e+07 4.771475e+05 5.514399e+10 0.00000 1 144.H;143.CG2;144.N 0 0 0
597 353.767 813.697 175.006 0.044 1.164 4.339 8.660 22.178 122.208 1927.876 11191.912 886.893 0.699 1.226 4.760 3.810 16.860 24.122 347 359 793 833 141 209 6.834958e+07 4.817044e+05 1.408863e+11 0.00000 1 23.H;22.CG1;23.N 0 0 0
598 320.434 815.233 169.037 0.355 0.909 18.328 8.887 22.073 122.581 1746.227 11213.040 856.645 0.773 0.536 4.555 4.213 7.366 23.086 317 323 810 820 151 187 1.544121e+07 4.911894e+05 4.794549e+09 0.00000 1 82.H;81.CG2;82.N 0 0 0
601 455.233 821.377 111.767 0.197 1.884 12.947 7.969 21.653 126.160 2480.823 11297.553 566.409 0.854 0.852 4.648 4.652 11.723 23.554 451 459 811 831 85 137 2.327031e+07 4.778081e+05 1.823369e+10 0.00000 1 163.H;162.CG2;163.N 0 0 0
602 353.767 823.250 174.798 0.044 0.645 3.984 8.660 21.525 122.221 1927.876 11323.309 885.838 0.733 1.011 4.699 3.994 13.902 23.814 347 359 805 841 140 208 7.614351e+07 4.805487e+05 1.274694e+11 0.00000 1 23.H;;23.N 0 0 0
603 516.319 826.542 147.499 0.137 2.986 13.255 7.553 21.300 123.927 2813.712 11368.584 747.492 0.708 1.037 4.675 3.860 14.259 23.690 511 521 815 837 118 176 2.903447e+07 4.907977e+05 2.574927e+10 0.00000 1 80.H;79.CG2;80.N 0 0 0
604 455.674 825.664 239.365 0.085 0.555 6.393 7.966 21.360 118.186 2483.224 11356.511 1213.053 0.750 0.721 4.664 4.085 9.913 23.637 449 461 813 837 205 273 5.407397e+07 4.890668e+05 5.537445e+10 0.00000 1 30.H;29.CG2;30.N 0 0 0
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615 475.946 844.965 314.250 0.056 0.971 6.923 7.827 20.041 113.506 2593.700 11621.987 1592.554 0.706 0.705 4.740 3.848 9.690 24.022 469 481 832 856 280 348 4.466909e+07 0.000000e+00 4.690643e+10 0.00000 1 138.H;137.CB;138.N 0 0 0
618 612.058 850.973 212.370 0.032 0.197 3.792 6.901 19.630 119.873 3335.452 11704.623 1076.247 0.764 0.693 4.690 4.161 9.532 23.769 606 618 836 864 178 246 8.888299e+07 4.792594e+05 1.027079e+11 0.00000 1 141.H;140.CB;141.N 0 0 0
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627 425.571 862.267 208.434 0.081 0.336 5.194 8.171 18.858 120.119 2319.180 11859.966 1056.298 0.781 0.680 4.676 4.255 9.347 23.698 419 431 848 876 174 242 7.120914e+07 4.924488e+05 8.587982e+10 0.00000 1 86.H;85.CB;86.N 0 0 0
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632 329.979 874.029 64.753 0.187 0.821 74.407 8.822 18.054 129.098 1798.241 12021.747 328.155 0.725 0.552 5.050 3.951 7.597 25.591 327 331 869 879 47 81 1.390861e+07 4.856471e+05 3.374709e+09 0.00000 1 160.H;159.CG2;160.N 0 0 0
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666 495.052 212.543 362.163 2.000 2.000 2.000 7.697 63.270 110.512 2697.821 2923.406 1835.367 4.269 10.801 26.312 23.264 148.563 133.344 494 496 211 213 361 363 1.401558e+07 0.000000e+00 3.350280e+08 0.00000 1 155.H;154.CB;155.N 0 0 0
667 552.114 959.361 402.564 2.000 2.000 2.000 7.309 12.221 107.987 3008.785 13195.436 2040.109 4.088 10.305 27.889 22.280 141.741 141.338 551 553 958 960 401 403 9.202206e+06 0.000000e+00 2.175161e+08 0.00000 1 29.H;28.CD1;29.N 0 0 0
668 292.609 370.868 175.537 2.000 2.000 2.000 9.076 52.448 122.174 1594.590 5101.072 889.583 4.653 11.428 25.345 25.356 157.181 128.443 291 293 369 371 174 176 1.612325e+07 0.000000e+00 3.947244e+08 0.00000 1 103.H;102.CA;103.N 0 0 0
673 292.570 249.097 245.482 2.000 2.000 2.000 9.076 60.771 117.803 1594.382 3426.177 1244.053 6.020 10.988 24.155 32.806 151.132 122.412 291 293 248 250 244 246 1.156513e+07 0.000000e+00 2.867273e+08 0.00000 1 153.H;152.CA;153.N 0 0 0
675 293.093 826.728 245.581 2.000 2.000 2.000 9.073 21.287 117.797 1597.229 11371.148 1244.550 6.776 10.025 26.597 36.927 137.892 134.787 292 294 825 827 244 246 1.137549e+07 0.000000e+00 2.781065e+08 0.00000 1 153.H;152.CG2;153.N 0 0 0
676 488.430 718.068 142.333 2.000 2.000 2.000 7.742 28.715 124.249 2661.734 9876.593 721.316 4.467 10.226 24.710 24.341 140.649 125.225 487 489 717 719 141 143 1.161172e+07 0.000000e+00 2.735824e+08 0.00000 1 118.H;117.CD;118.N 0 0 0
679 560.757 636.885 245.289 2.000 2.000 2.000 7.250 34.264 117.815 3055.886 8759.975 1243.074 5.016 12.428 24.972 27.334 170.938 126.553 559 561 635 637 244 246 1.463444e+07 0.000000e+00 3.729751e+08 0.00000 1 57.H;56.CB;57.N 0 0 0
680 559.843 333.630 243.729 2.000 2.000 2.000 7.256 54.993 117.913 3050.904 4588.883 1235.165 5.477 10.433 25.799 29.850 143.503 130.743 558 560 332 334 242 244 1.654059e+07 0.000000e+00 4.068054e+08 0.00000 1 57.H;56.CA;57.N 0 0 0
683 294.882 739.923 193.888 2.000 2.000 2.000 9.061 27.221 121.028 1606.981 10177.201 982.583 4.909 14.351 23.700 26.753 197.388 120.107 293 295 738 740 192 194 1.884610e+07 0.000000e+00 4.566219e+08 0.00000 1 71.H;70.CG;71.N 0 0 0
686 411.912 306.033 305.580 2.000 2.000 2.000 8.264 56.879 114.048 2244.740 4209.300 1548.612 4.011 10.450 25.758 21.861 143.732 130.537 410 412 305 307 304 306 1.786920e+07 0.000000e+00 4.148852e+08 0.00000 1 64.H;63.CA;64.N 0 0 0
687 411.421 604.136 307.509 2.000 2.000 2.000 8.267 36.503 113.927 2242.064 8309.530 1558.390 4.359 11.794 28.438 23.753 162.221 144.115 410 412 603 605 306 308 1.136264e+07 0.000000e+00 2.699245e+08 0.00000 1 64.H;63.CB;64.N 0 0 0
688 565.020 668.795 254.191 2.000 2.000 2.000 7.221 32.083 117.259 3079.113 9198.870 1288.184 4.199 13.997 42.773 22.882 192.523 216.765 564 566 667 669 253 255 5.449536e+06 0.000000e+00 1.350026e+08 0.00000 1 36.HE;;36.NE 0 0 0
689 559.926 743.315 244.077 2.000 2.000 2.000 7.256 26.989 117.891 3051.353 10223.851 1236.928 6.431 13.994 90.374 35.044 192.481 457.997 558 560 742 744 243 245 5.393590e+06 0.000000e+00 1.292059e+08 0.00000 1 57.H;56.CG;57.N 0 0 0
694 230.141 475.641 79.936 2.000 2.000 2.000 9.501 45.286 128.149 1254.166 6542.152 405.099 5.854 12.569 25.963 31.903 172.884 131.574 229 231 474 476 78 80 1.170527e+07 0.000000e+00 2.752446e+08 0.00000 1 62.H;61.CB;62.N 0 0 0
695 229.962 369.329 82.522 2.000 2.000 2.000 9.503 52.553 127.987 1253.192 5079.904 418.202 5.272 11.804 21.808 28.732 162.352 110.519 228 230 368 370 81 83 8.052392e+06 0.000000e+00 1.978314e+08 0.00000 1 62.H;61.CA;62.N 0 0 0
697 250.583 316.931 269.755 2.000 2.000 2.000 9.362 56.134 116.287 1365.568 4359.194 1367.060 6.765 12.964 26.984 36.864 178.313 136.751 249 251 315 317 268 270 1.671216e+07 0.000000e+00 4.236471e+08 0.00000 1 58.H;57.CA;58.N 0 0 0
698 363.068 320.392 307.028 2.000 2.000 2.000 8.596 55.898 113.957 1978.563 4406.794 1555.953 4.865 10.168 23.914 26.514 139.849 121.190 362 364 319 321 306 308 1.028360e+07 0.000000e+00 2.434752e+08 0.00000 1 126.H;125.CA;126.N 0 0 0
703 613.727 248.435 287.579 2.000 2.000 2.000 6.889 60.816 115.173 3344.548 3417.079 1457.388 5.956 9.433 26.347 32.458 129.743 133.520 612 614 247 249 286 288 8.794700e+06 0.000000e+00 2.174837e+08 0.00000 1 109.H;;109.N 0 0 0
705 583.077 298.393 227.060 2.000 2.000 2.000 7.098 57.402 118.955 3177.519 4104.218 1150.690 5.303 11.455 25.301 28.900 157.556 128.218 582 584 297 299 226 228 1.238331e+07 0.000000e+00 2.802498e+08 0.00000 1 137.H;136.CA;137.N 0 0 0
707 253.744 686.753 234.187 2.000 2.000 2.000 9.341 30.855 118.509 1382.797 9445.874 1186.812 5.906 11.273 26.279 32.188 155.052 133.177 252 254 685 687 233 235 1.257233e+07 0.000000e+00 3.170065e+08 0.00000 1 136.H;135.CB;136.N 0 0 0
709 254.955 587.415 229.271 2.000 2.000 2.000 9.332 37.646 118.816 1389.395 8079.536 1161.899 7.909 11.043 24.589 43.103 151.894 124.610 253 255 586 588 228 230 9.424883e+06 0.000000e+00 2.355096e+08 0.00000 1 136.H;135.CG;136.N 0 0 0
711 336.442 748.197 170.671 2.000 2.000 2.000 8.777 26.655 122.479 1833.465 10290.998 864.923 3.516 13.138 28.125 19.163 180.706 142.533 335 337 747 749 169 171 1.042745e+07 0.000000e+00 2.396241e+08 0.00000 1 107.H;106.CD*;107.N 0 0 0
712 413.064 857.170 295.556 2.000 2.000 2.000 8.256 19.207 114.674 2251.018 11789.857 1497.815 6.817 9.023 34.524 37.149 124.102 174.961 412 414 856 858 294 296 8.312336e+06 0.000000e+00 1.946172e+08 0.00000 1 139.H;;139.N 0 0 0
714 412.818 209.643 290.115 2.000 2.000 2.000 8.257 63.468 115.014 2249.678 2883.511 1470.241 5.602 8.402 22.884 30.530 115.563 115.972 411 413 208 210 289 291 7.931630e+06 0.000000e+00 1.930767e+08 0.00000 1 139.H;138.CA;139.N 0 0 0
715 483.978 688.957 248.731 2.000 2.000 2.000 7.773 30.705 117.600 2637.469 9476.191 1260.515 9.603 12.847 25.230 52.333 176.709 127.861 482 484 687 689 247 249 6.560401e+06 0.000000e+00 1.601581e+08 0.00000 1 94.H;93.CG1;94.N 0 0 0
717 483.863 578.488 250.748 2.000 2.000 2.000 7.774 38.256 117.474 2636.847 7956.760 1270.736 6.424 10.532 25.415 35.009 144.856 128.799 482 484 577 579 249 251 1.325896e+07 0.000000e+00 3.135780e+08 0.00000 1 94.H;93.CB;94.N 0 0 0
718 336.254 400.225 253.401 2.000 2.000 2.000 8.779 50.441 117.308 1832.440 5504.860 1284.185 6.756 14.178 24.924 36.817 195.007 126.311 335 337 399 401 252 254 1.303775e+07 0.000000e+00 3.222769e+08 0.00000 1 125.H;124.CA;125.N 0 0 0
719 442.074 473.898 97.993 2.000 2.000 2.000 8.058 45.405 127.020 2409.114 6518.184 496.608 13.955 12.658 26.953 76.048 174.103 136.593 441 443 472 474 96 98 1.301057e+07 0.000000e+00 3.108657e+08 0.00000 1 61.H;60.CB;61.N 0 0 0
721 170.292 565.103 138.856 2.000 2.000 2.000 9.909 39.171 124.467 928.020 7772.649 703.695 6.866 11.604 22.180 37.416 159.604 112.401 169 171 564 566 137 139 9.092865e+06 0.000000e+00 2.268554e+08 0.00000 1 157.H;156.CB;157.N 0 0 0
724 300.817 569.198 195.100 2.000 2.000 2.000 9.020 38.891 120.952 1639.325 7828.978 988.726 4.875 13.244 25.264 26.565 182.158 128.033 299 301 568 570 194 196 1.317353e+07 0.000000e+00 3.246217e+08 0.00000 1 97.H;96.CB;97.N 0 0 0
725 301.151 705.581 194.192 2.000 2.000 2.000 9.018 29.568 121.009 1641.141 9704.851 984.124 5.310 11.245 24.840 28.936 154.664 125.886 300 302 704 706 193 195 7.257504e+06 0.000000e+00 1.818376e+08 0.00000 1 97.H;96.CG1;97.N 0 0 0
726 300.686 873.047 196.268 2.000 2.000 2.000 9.021 18.121 120.879 1638.611 12008.237 994.643 4.566 10.843 24.322 24.881 149.137 123.261 299 301 872 874 195 197 1.606880e+07 0.000000e+00 3.751699e+08 0.00000 1 97.H;96.CG2;97.N 0 0 0
727 198.988 170.962 205.796 2.000 2.000 2.000 9.714 66.112 120.283 1084.396 2351.486 1042.929 5.283 10.643 27.756 28.790 146.393 140.659 197 199 169 171 204 206 1.476418e+07 0.000000e+00 3.513586e+08 0.00000 1 59.H;58.CB;59.N 0 0 0
730 348.398 740.036 227.052 2.000 2.000 2.000 8.696 27.213 118.955 1898.619 10178.746 1150.653 4.105 11.751 23.152 22.369 161.625 117.331 347 349 739 741 226 228 9.182821e+06 0.000000e+00 2.174598e+08 0.00000 1 90.H;89.CG1;90.N 0 0 0
731 424.844 896.553 265.527 2.000 2.000 2.000 8.175 16.515 116.551 2315.218 12331.556 1345.633 4.491 10.459 25.918 24.475 143.856 131.346 423 425 895 897 264 266 1.108197e+07 0.000000e+00 2.643063e+08 0.00000 1 79.H;78.CG2;79.N 0 0 0
732 425.372 247.811 268.897 2.000 2.000 2.000 8.172 60.859 116.340 2318.094 3408.495 1362.711 8.799 12.018 27.790 47.949 165.298 140.836 424 426 246 248 267 269 1.246560e+07 0.000000e+00 3.187918e+08 0.00000 1 79.H;78.CA;79.N 0 0 0
733 436.066 361.813 90.413 2.000 2.000 2.000 8.099 53.067 127.494 2376.372 4976.526 458.195 7.288 11.286 23.476 39.718 155.237 118.971 435 437 360 362 89 91 6.766665e+06 0.000000e+00 1.667061e+08 0.00000 1 161.H;160.CA;161.N 0 0 0
735 435.224 470.218 92.068 2.000 2.000 2.000 8.105 45.657 127.391 2371.783 6467.564 466.579 8.433 11.528 28.422 45.954 158.563 144.037 434 436 469 471 91 93 1.755088e+07 0.000000e+00 4.324341e+08 0.00000 1 161.H;160.CB;161.N 0 0 0
737 324.957 854.707 120.471 2.000 2.000 2.000 8.856 19.375 125.616 1770.876 11755.981 610.519 6.437 9.622 24.233 35.079 132.345 122.810 323 325 853 855 119 121 1.141007e+07 0.000000e+00 2.870639e+08 0.00000 1 159.H;158.CG2;159.N 0 0 0
739 325.363 746.440 118.036 2.000 2.000 2.000 8.853 26.776 125.768 1773.086 10266.830 598.183 7.121 9.448 22.038 38.804 129.945 111.684 324 326 745 747 117 119 7.578888e+06 0.000000e+00 1.830440e+08 0.00000 1 159.H;158.CG1;159.N 0 0 0
741 425.105 496.931 407.996 2.000 2.000 2.000 8.174 43.831 107.647 2316.640 6834.987 2067.635 3.997 10.637 25.670 21.785 146.305 130.089 424 426 495 497 406 408 1.323084e+07 0.000000e+00 3.088805e+08 0.00000 1 123.H;122.CB;123.N 0 0 0
742 355.805 588.102 177.235 2.000 2.000 2.000 8.646 37.599 122.068 1938.985 8088.987 898.187 4.378 10.145 24.435 23.857 139.536 123.830 354 356 587 589 176 178 1.966487e+07 0.000000e+00 4.743296e+08 0.00000 1 85.H;84.CG;85.N 0 0 0
743 323.826 754.157 176.647 2.000 2.000 2.000 8.863 26.248 122.105 1764.712 10372.976 895.207 3.977 10.612 24.954 21.672 145.961 126.463 322 324 753 755 175 177 8.634806e+06 0.000000e+00 1.984558e+08 0.00000 1 142.H;141.CD2;142.N 0 0 0
745 429.673 707.876 347.446 2.000 2.000 2.000 8.143 29.412 111.431 2341.532 9736.407 1760.781 3.716 10.004 29.630 20.249 137.597 150.157 428 430 706 708 346 348 9.318577e+06 0.000000e+00 2.153129e+08 0.00000 1 98.H;97.CD;98.N 0 0 0
746 291.716 311.763 194.265 2.000 2.000 2.000 9.082 56.488 121.004 1589.725 4288.114 984.495 7.106 13.244 24.733 38.727 182.168 125.343 290 292 310 312 193 195 1.570476e+07 0.000000e+00 3.856777e+08 0.00000 1 162.H;161.CA;162.N 0 0 0
747 411.675 473.627 181.264 2.000 2.000 2.000 8.265 45.424 121.817 2243.453 6514.454 918.610 4.866 12.999 38.895 26.517 178.790 197.113 410 412 472 474 180 182 2.806553e+08 0.000000e+00 6.952007e+09 0.00000 1 100.H;99.CA;100.N 0 0 0
748 167.862 746.223 135.408 2.000 2.000 2.000 9.926 26.790 124.682 914.773 10263.853 686.220 3.385 16.346 29.052 18.445 224.827 147.230 166 168 745 747 134 136 6.458412e+06 0.000000e+00 1.426676e+08 0.00000 1 157.H;156.CG1;157.N 0 0 0
749 484.307 270.333 476.856 2.000 2.000 2.000 7.771 59.320 103.344 2639.263 3718.262 2416.607 4.624 14.086 23.230 25.198 193.751 117.726 483 485 269 271 475 477 5.376205e+06 0.000000e+00 1.369470e+08 0.00000 1 148.H;147.CA;148.N 0 0 0
751 323.786 338.427 176.478 2.000 2.000 2.000 8.864 54.665 122.116 1764.493 4654.862 894.353 5.229 11.304 30.930 28.497 155.475 156.746 322 324 337 339 175 177 7.507817e+07 0.000000e+00 1.874895e+09 0.00000 1 142.H;141.CA;142.N 0 0 0
752 404.460 499.530 472.016 2.000 2.000 2.000 8.314 43.653 103.647 2204.131 6870.736 2392.078 5.048 7.868 22.811 27.512 108.215 115.603 403 405 498 500 471 473 8.067038e+06 0.000000e+00 1.970591e+08 0.00000 1 120.H;119.CD;120.N 0 0 0
754 302.807 729.074 312.703 2.000 2.000 2.000 9.007 27.963 113.603 1650.165 10027.981 1584.714 5.049 12.186 27.270 27.516 167.617 138.198 301 303 728 730 311 313 7.833340e+06 0.000000e+00 1.794006e+08 0.00000 1 81.H;80.CG;81.N 0 0 0
756 473.495 711.656 112.889 2.000 2.000 2.000 7.844 29.153 126.089 2580.343 9788.399 572.097 4.213 9.895 32.546 22.957 136.103 164.935 472 474 710 712 111 113 6.576618e+06 0.000000e+00 1.627201e+08 0.00000 1 78.H;77.CD;78.N 0 0 0
757 353.711 503.751 324.907 2.000 2.000 2.000 8.660 43.364 112.840 1927.574 6928.798 1646.558 4.470 9.246 24.397 24.362 127.167 123.637 352 354 502 504 323 325 1.068091e+07 0.000000e+00 2.526920e+08 0.00000 1 18.H;17.CD;18.N 0 0 0
758 347.706 523.029 113.814 2.000 2.000 2.000 8.701 42.047 126.032 1894.848 7193.956 576.784 17.627 9.198 26.975 96.060 126.511 136.703 346 348 522 524 112 114 9.978074e+06 0.000000e+00 2.461258e+08 0.00000 1 14.H;13.CE;14.N 0 0 0
762 229.623 739.786 82.966 2.000 2.000 2.000 9.505 27.230 127.959 1251.345 10175.320 420.453 6.677 8.066 25.215 36.389 110.944 127.784 228 230 738 740 81 83 5.225290e+06 0.000000e+00 1.337686e+08 0.00000 1 62.H;61.CD2;62.N 0 0 0
763 344.139 399.095 343.475 2.000 2.000 2.000 8.725 50.518 111.680 1875.408 5489.316 1740.657 2.993 9.079 25.807 16.312 124.873 130.786 343 345 398 400 342 344 7.570737e+06 0.000000e+00 1.631605e+08 0.00000 1 10.H;9.CD;10.N 0 0 0
765 371.811 520.442 221.700 2.000 2.000 2.000 8.537 42.223 119.290 2026.207 7158.371 1123.527 4.392 9.452 25.129 23.937 130.005 127.350 370 372 519 521 220 222 2.265424e+07 0.000000e+00 5.296420e+08 0.00000 1 47.H;46.CE;47.N 0 0 0
767 422.032 874.574 193.806 2.000 2.000 2.000 8.195 18.017 121.033 2299.892 12029.245 982.169 5.408 13.529 23.628 29.470 186.082 119.740 421 423 873 875 192 194 1.576734e+07 0.000000e+00 3.867560e+08 0.00000 1 56.H;;56.N 0 0 0
768 422.134 830.076 193.214 2.000 2.000 2.000 8.194 21.059 121.070 2300.450 11417.202 979.168 5.844 9.722 25.922 31.845 133.726 131.367 421 423 829 831 192 194 2.061680e+07 0.000000e+00 5.114738e+08 0.00000 1 56.H;;56.N 0 0 0
769 291.388 834.600 86.371 2.000 2.000 2.000 9.084 20.749 127.747 1587.939 11479.418 437.712 5.684 11.604 20.704 30.975 159.604 104.923 290 292 833 835 85 87 2.349962e+07 0.000000e+00 5.478669e+08 0.00000 1 151.H;150.CG2;151.N 0 0 0
770 441.957 749.885 99.090 2.000 2.000 2.000 8.059 26.540 126.952 2408.472 10314.225 502.165 6.531 8.783 20.940 35.588 120.811 106.118 440 442 748 750 98 100 5.160215e+06 0.000000e+00 1.141385e+08 0.00000 1 61.H;;61.N 0 0 0
771 291.498 508.649 194.145 2.000 2.000 2.000 9.084 43.030 121.012 1588.538 6996.169 983.888 4.934 11.822 41.818 26.889 162.602 211.925 290 292 507 509 193 195 7.643278e+06 0.000000e+00 2.005027e+08 0.00000 1 162.H;161.CD;162.N 0 0 0
774 130.979 502.858 330.072 2.000 2.000 2.000 10.177 43.425 112.517 713.778 6916.514 1672.736 3.665 9.101 27.677 19.972 125.184 140.260 129 131 501 503 329 331 5.579548e+06 0.000000e+00 1.293697e+08 0.00000 1 128.H;127.CD;128.N 0 0 0
775 379.765 505.667 257.547 2.000 2.000 2.000 8.482 43.233 117.049 2069.555 6955.142 1305.191 5.082 10.175 26.438 27.696 139.951 133.984 378 380 504 506 256 258 1.250133e+07 0.000000e+00 3.054786e+08 0.00000 1 143.H;142.CD;143.N 0 0 0
776 290.714 701.984 194.153 2.000 2.000 2.000 9.089 29.814 121.011 1584.263 9655.368 983.928 5.236 11.271 32.474 28.531 155.031 164.573 289 291 700 702 193 195 1.512762e+07 0.000000e+00 3.738418e+08 0.00000 1 162.H;161.CG;162.N 0 0 0
780 330.446 731.363 68.385 2.000 2.000 2.000 8.818 27.806 128.871 1800.787 10059.459 346.563 8.145 6.210 30.793 44.388 85.417 156.052 329 331 730 732 67 69 4.902117e+06 0.000000e+00 1.144647e+08 0.00000 1 160.H;159.CG1;160.N 0 0 0
781 424.833 751.000 405.910 2.000 2.000 2.000 8.176 26.464 107.778 2315.156 10329.560 2057.068 3.951 9.310 22.536 21.533 128.053 114.208 423 425 750 752 404 406 6.024330e+06 0.000000e+00 1.394195e+08 0.00000 1 123.H;122.CD1;123.N 0 0 0
782 427.531 760.387 208.347 2.000 2.000 2.000 8.157 25.822 120.124 2329.857 10458.668 1055.857 5.854 11.872 28.053 31.901 163.293 142.167 426 428 759 761 207 209 1.509232e+07 0.000000e+00 3.595583e+08 0.00000 1 96.H;95.CG;96.N 0 0 0
783 561.038 734.978 257.542 2.000 2.000 2.000 7.248 27.559 117.050 3057.415 10109.187 1305.168 3.396 12.173 27.238 18.508 167.429 138.035 560 562 733 735 256 258 4.684486e+06 0.000000e+00 1.050892e+08 0.00000 1 134.H;133.CG;134.N 0 0 0
784 362.133 399.045 164.928 2.000 2.000 2.000 8.603 50.522 122.837 1973.467 5488.631 835.821 4.388 7.447 60.501 23.912 102.423 306.605 361 363 398 400 163 165 5.284453e+06 0.000000e+00 1.167754e+08 0.00000 1 53.H;;53.N 0 0 0
787 445.321 767.650 206.526 2.000 2.000 2.000 8.036 25.326 120.238 2426.808 10558.565 1046.631 3.225 15.871 27.091 17.573 218.301 137.294 444 446 766 768 205 207 6.239686e+06 0.000000e+00 1.439535e+08 0.00000 1 89.H;88.CD1;89.N 0 0 0
789 497.204 801.979 225.197 2.000 2.000 2.000 7.683 22.979 119.071 2709.547 11030.745 1141.251 4.008 12.288 26.887 21.844 169.015 136.258 496 498 800 802 224 226 5.859973e+06 0.000000e+00 1.402673e+08 0.00000 1 87.H;;87.N 0 0 0
790 496.910 761.384 218.515 2.000 2.000 2.000 7.685 25.754 119.489 2707.945 10472.380 1107.386 3.102 10.331 28.534 16.903 142.097 144.604 495 497 760 762 217 219 8.262502e+06 0.000000e+00 1.783165e+08 0.00000 1 87.H;86.CD1;87.N 0 0 0
791 497.263 743.497 224.295 2.000 2.000 2.000 7.682 26.977 119.127 2709.869 10226.355 1136.680 6.886 9.116 27.881 37.526 125.387 141.297 496 498 742 744 223 225 4.759170e+06 0.000000e+00 1.085950e+08 0.00000 1 87.H;86.CG;87.N 0 0 0
793 325.884 745.319 118.903 2.000 2.000 2.000 8.849 26.852 125.714 1775.927 10251.420 602.576 6.670 8.232 24.282 36.351 113.226 123.056 324 326 744 746 117 119 7.816622e+06 0.000000e+00 1.982106e+08 0.00000 1 159.H;;159.N 0 0 0
794 330.155 874.410 68.385 2.000 2.000 2.000 8.820 18.028 128.871 1799.204 12026.992 346.563 6.445 10.145 28.268 35.124 139.537 143.254 329 331 873 875 67 69 1.287555e+07 0.000000e+00 3.194876e+08 0.00000 1 160.H;159.CG2;160.N 0 0 0
795 329.897 524.984 68.385 2.000 2.000 2.000 8.822 41.913 128.871 1797.798 7220.834 346.563 3.636 12.900 27.167 19.812 177.429 137.678 328 330 523 525 67 69 1.381155e+07 0.000000e+00 3.249201e+08 0.00000 1 160.H;159.CB;160.N 0 0 0
797 612.174 789.919 235.928 2.000 2.000 2.000 6.900 23.804 118.400 3336.082 10864.859 1195.633 3.175 13.220 26.726 17.304 181.830 135.443 611 613 788 790 234 236 6.776686e+06 0.000000e+00 1.350178e+08 0.00000 1 75.H;;75.N 0 0 0
799 418.429 598.628 162.857 2.000 2.000 2.000 8.219 36.879 122.967 2280.259 8233.768 825.325 10.458 15.313 28.610 56.993 210.624 144.988 417 419 597 599 161 163 5.012718e+07 0.000000e+00 1.341627e+09 0.00000 1 49.H;145.CG;146.N 0 0 0
800 229.766 846.150 78.668 2.000 2.000 2.000 9.504 19.960 128.228 1252.126 11638.282 398.675 4.000 9.601 25.382 21.801 132.055 128.629 228 230 845 847 77 79 3.959413e+06 0.000000e+00 9.067818e+07 0.00000 1 62.H;61.CD1;62.N 0 0 0
802 282.815 808.506 132.512 2.000 2.000 2.000 9.143 22.533 124.863 1541.221 11120.519 671.542 7.832 22.447 28.877 42.681 308.746 146.341 281 283 807 809 131 133 8.938325e+06 0.000000e+00 2.228306e+08 0.00000 1 63.H;62.CG1;63.N 0 0 0
812 436.144 759.997 92.293 2.000 2.000 2.000 8.099 25.849 127.377 2376.797 10453.307 467.720 4.722 17.863 23.998 25.735 245.690 121.617 435 437 758 760 91 93 5.733300e+06 0.000000e+00 1.466970e+08 0.00000 1 161.H;160.CD2;161.N 0 0 0
813 336.267 748.778 169.342 2.000 2.000 2.000 8.779 26.616 122.562 1832.511 10298.996 858.188 3.799 13.353 27.643 20.703 183.659 140.087 335 337 747 749 168 170 1.019224e+07 0.000000e+00 2.421760e+08 0.00000 1 107.H;106.CD*;107.N 0 0 0
818 371.705 777.199 238.294 2.000 2.000 2.000 8.537 24.673 118.253 2025.631 10689.904 1207.622 4.817 11.081 37.804 26.250 152.415 191.584 370 372 776 778 237 239 8.281399e+07 0.000000e+00 2.031552e+09 0.00000 1 83.H;82.CG;83.N 0 0 0
820 371.876 525.843 238.294 2.000 2.000 2.000 8.536 41.854 118.253 2026.566 7232.655 1207.622 3.629 16.905 36.519 19.779 232.523 185.070 370 372 524 526 237 239 7.342992e+06 0.000000e+00 1.720089e+08 0.00000 1 83.H;82.CE;83.N 0 0 0
821 322.946 813.657 176.687 2.000 2.000 2.000 8.869 22.181 122.103 1759.918 11191.371 895.410 11.249 9.901 25.474 61.301 136.189 129.097 321 323 812 814 175 177 5.441492e+06 0.000000e+00 1.605222e+08 0.00000 1 142.H;141.CD1;142.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 2
2 . . C 13 C . 'not observed' 70 ppm . . . 40 . . 31080 2
3 . . N 15 N . 'not observed' 32 ppm . . . 117 . . 31080 2
stop_
save_