REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vpg_1_A DATA FIRST_RESID 338 DATA SEQUENCE MAVYPCGICT NEVNDDQDAI LCEASCQKWF HRICTGMTET AYGLLTAEAS DATA SEQUENCE AVWGCDTCMA D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 338 M HA 0.000 nan 4.480 nan 0.000 0.227 338 M C 0.000 176.285 176.300 -0.025 0.000 1.140 338 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 338 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 339 A N 0.218 123.025 122.820 -0.021 0.000 2.386 339 A HA 0.617 4.931 4.320 -0.009 0.000 0.248 339 A C 1.145 178.689 177.584 -0.067 0.000 1.082 339 A CA -0.070 51.952 52.037 -0.025 0.000 0.789 339 A CB 0.656 19.656 19.000 -0.001 0.000 1.025 339 A HN 0.386 nan 8.150 nan 0.000 0.490 340 V N 0.151 120.001 119.914 -0.107 0.000 2.795 340 V HA 0.024 4.139 4.120 -0.009 0.000 0.243 340 V C -0.150 175.704 176.094 -0.400 0.000 1.069 340 V CA 1.096 63.235 62.300 -0.267 0.000 1.089 340 V CB -0.528 31.110 31.823 -0.308 0.000 0.756 340 V HN 0.728 nan 8.190 nan 0.000 0.471 341 Y N 0.950 121.228 120.300 -0.037 0.000 2.748 341 Y HA 0.472 5.016 4.550 -0.010 0.000 0.359 341 Y C -2.687 173.188 175.900 -0.042 0.000 1.030 341 Y CA -3.587 54.502 58.100 -0.020 0.000 1.169 341 Y CB 0.416 38.816 38.460 -0.100 0.000 1.127 341 Y HN 0.198 nan 8.280 nan 0.000 0.644 342 P HA -0.006 nan 4.420 nan 0.000 0.271 342 P C 0.235 177.509 177.300 -0.044 0.000 1.216 342 P CA -0.216 62.894 63.100 0.017 0.000 0.771 342 P CB 0.647 32.348 31.700 0.001 0.000 0.864 343 C N 3.696 122.941 119.300 -0.091 0.000 2.596 343 C HA 0.199 4.654 4.460 -0.009 0.000 0.414 343 C C 2.327 177.140 174.990 -0.294 0.000 1.396 343 C CA 0.885 59.768 59.018 -0.225 0.000 1.698 343 C CB -1.356 26.300 27.740 -0.140 0.000 2.572 343 C HN 0.868 nan 8.230 nan 0.000 0.604 344 G N 4.520 112.858 108.800 -0.770 0.000 2.498 344 G HA2 -0.098 3.857 3.960 -0.009 0.000 0.219 344 G HA3 -0.098 3.857 3.960 -0.009 0.000 0.219 344 G C 1.126 175.908 174.900 -0.196 0.000 1.119 344 G CA 1.148 45.759 45.100 -0.815 0.000 0.766 344 G HN 0.847 nan 8.290 nan 0.000 0.552 345 I N -0.115 120.441 120.570 -0.022 0.000 2.900 345 I HA -0.006 4.158 4.170 -0.009 0.000 0.251 345 I C 2.690 178.874 176.117 0.113 0.000 1.102 345 I CA 0.747 62.154 61.300 0.179 0.000 1.457 345 I CB 0.078 38.268 38.000 0.316 0.000 1.285 345 I HN 0.293 nan 8.210 nan 0.000 0.459 346 C N -0.535 118.839 119.300 0.124 0.000 2.673 346 C HA 0.249 4.704 4.460 -0.009 0.000 0.264 346 C C 1.965 177.002 174.990 0.078 0.000 1.304 346 C CA 0.321 59.404 59.018 0.108 0.000 1.727 346 C CB -0.730 27.090 27.740 0.134 0.000 1.932 346 C HN 0.757 nan 8.230 nan 0.000 0.563 347 T N -1.839 112.748 114.554 0.055 0.000 6.974 347 T HA -0.274 4.070 4.350 -0.009 0.000 0.287 347 T C -0.270 174.464 174.700 0.056 0.000 2.146 347 T CA 1.555 63.674 62.100 0.032 0.000 3.451 347 T CB -3.123 65.758 68.868 0.022 0.000 1.630 347 T HN 0.834 nan 8.240 nan 0.000 1.173 348 N N 2.004 120.769 118.700 0.109 0.000 2.482 348 N HA 0.441 5.176 4.740 -0.009 0.000 0.260 348 N C -0.126 175.477 175.510 0.156 0.000 1.236 348 N CA -0.294 52.833 53.050 0.129 0.000 0.938 348 N CB 0.434 39.002 38.487 0.134 0.000 1.128 348 N HN 0.561 nan 8.380 nan 0.000 0.448 349 E N 0.740 121.004 120.200 0.107 0.000 2.502 349 E HA -0.027 4.318 4.350 -0.009 0.000 0.261 349 E C -1.160 175.511 176.600 0.118 0.000 0.974 349 E CA 0.028 56.478 56.400 0.083 0.000 0.936 349 E CB 0.451 30.183 29.700 0.053 0.000 0.926 349 E HN 0.181 nan 8.360 nan 0.000 0.459 350 V N 6.026 125.936 119.914 -0.007 0.000 2.334 350 V HA 0.210 4.324 4.120 -0.009 0.000 0.267 350 V C 0.010 176.045 176.094 -0.099 0.000 1.040 350 V CA -0.477 61.749 62.300 -0.123 0.000 0.866 350 V CB 0.423 32.080 31.823 -0.278 0.000 1.019 350 V HN 0.693 nan 8.190 nan 0.000 0.468 351 N N 3.034 121.719 118.700 -0.026 0.000 2.493 351 N HA 0.238 4.972 4.740 -0.009 0.000 0.275 351 N C 0.445 175.880 175.510 -0.125 0.000 1.186 351 N CA -0.717 52.298 53.050 -0.058 0.000 0.978 351 N CB 0.890 39.372 38.487 -0.009 0.000 1.184 351 N HN 0.492 nan 8.380 nan 0.000 0.487 352 D N -0.032 120.292 120.400 -0.126 0.000 2.264 352 D HA -0.131 4.504 4.640 -0.009 0.000 0.208 352 D C 0.639 176.896 176.300 -0.071 0.000 0.966 352 D CA 1.072 54.990 54.000 -0.137 0.000 0.864 352 D CB -0.166 40.569 40.800 -0.109 0.000 0.933 352 D HN 0.606 nan 8.370 nan 0.000 0.499 353 D N -0.303 120.070 120.400 -0.044 0.000 2.325 353 D HA -0.044 4.591 4.640 -0.009 0.000 0.225 353 D C 0.133 176.423 176.300 -0.016 0.000 1.096 353 D CA -0.023 53.963 54.000 -0.022 0.000 0.844 353 D CB -0.191 40.598 40.800 -0.018 0.000 0.925 353 D HN 0.125 nan 8.370 nan 0.000 0.513 354 Q N 0.372 120.164 119.800 -0.012 0.000 2.309 354 Q HA 0.269 4.603 4.340 -0.009 0.000 0.264 354 Q C -0.984 175.009 176.000 -0.013 0.000 1.008 354 Q CA -0.929 54.875 55.803 0.002 0.000 0.853 354 Q CB 1.611 30.400 28.738 0.086 0.000 1.314 354 Q HN -0.004 nan 8.270 nan 0.000 0.448 355 D N 1.667 122.001 120.400 -0.110 0.000 2.412 355 D HA 0.326 4.961 4.640 -0.009 0.000 0.257 355 D C -0.855 175.347 176.300 -0.163 0.000 1.217 355 D CA 0.579 54.376 54.000 -0.339 0.000 0.897 355 D CB 0.670 40.992 40.800 -0.797 0.000 1.132 355 D HN 0.555 nan 8.370 nan 0.000 0.493 356 A N 2.690 125.575 122.820 0.109 0.000 2.612 356 A HA 0.719 5.034 4.320 -0.009 0.000 0.293 356 A C -1.256 176.657 177.584 0.548 0.000 1.075 356 A CA -0.733 51.464 52.037 0.268 0.000 0.680 356 A CB 1.380 20.507 19.000 0.212 0.000 1.279 356 A HN 0.500 nan 8.150 nan 0.000 0.411 357 I N 0.760 121.538 120.570 0.347 0.000 2.647 357 I HA 0.614 4.779 4.170 -0.009 0.000 0.295 357 I C -1.597 174.407 176.117 -0.188 0.000 1.078 357 I CA -1.160 60.154 61.300 0.023 0.000 1.048 357 I CB 1.794 39.588 38.000 -0.344 0.000 1.239 357 I HN 0.730 nan 8.210 nan 0.000 0.421 358 L N 7.652 128.469 121.223 -0.676 0.000 2.305 358 L HA 0.363 4.698 4.340 -0.009 0.000 0.281 358 L C -0.352 176.527 176.870 0.014 0.000 1.085 358 L CA 0.019 54.398 54.840 -0.769 0.000 0.813 358 L CB 1.035 42.322 42.059 -1.287 0.000 1.157 358 L HN 0.773 nan 8.230 nan 0.000 0.436 359 C N 5.663 125.091 119.300 0.213 0.000 2.551 359 C HA 0.156 4.610 4.460 -0.009 0.000 0.378 359 C C 1.486 176.451 174.990 -0.041 0.000 1.101 359 C CA -0.270 58.799 59.018 0.086 0.000 1.360 359 C CB -1.694 26.055 27.740 0.014 0.000 1.895 359 C HN 0.998 nan 8.230 nan 0.000 0.540 360 E N 2.354 122.527 120.200 -0.044 0.000 2.285 360 E HA -0.064 4.280 4.350 -0.009 0.000 0.194 360 E C 2.225 178.780 176.600 -0.075 0.000 0.997 360 E CA 0.942 57.303 56.400 -0.065 0.000 0.845 360 E CB 0.127 29.796 29.700 -0.052 0.000 0.782 360 E HN 0.912 nan 8.360 nan 0.000 0.491 361 A N 0.491 123.239 122.820 -0.121 0.000 1.908 361 A HA -0.185 4.129 4.320 -0.009 0.000 0.218 361 A C 2.167 179.683 177.584 -0.113 0.000 1.181 361 A CA 2.116 54.068 52.037 -0.141 0.000 0.627 361 A CB -0.034 18.826 19.000 -0.234 0.000 0.818 361 A HN 0.196 nan 8.150 nan 0.000 0.445 362 S N -3.481 112.153 115.700 -0.110 0.000 5.084 362 S HA -0.076 4.388 4.470 -0.009 0.000 0.156 362 S C 1.723 176.304 174.600 -0.030 0.000 1.073 362 S CA 0.609 58.769 58.200 -0.068 0.000 1.336 362 S CB -0.552 62.602 63.200 -0.077 0.000 1.919 362 S HN 1.073 nan 8.310 nan 0.000 0.624 363 C N 3.151 122.444 119.300 -0.012 0.000 2.500 363 C HA 0.330 4.784 4.460 -0.009 0.000 0.273 363 C C 1.011 176.038 174.990 0.062 0.000 1.428 363 C CA 0.683 59.726 59.018 0.041 0.000 1.766 363 C CB -1.017 26.775 27.740 0.087 0.000 1.817 363 C HN 0.641 nan 8.230 nan 0.000 0.543 364 Q N 0.035 119.863 119.800 0.047 0.000 2.481 364 Q HA -0.204 4.131 4.340 -0.009 0.000 0.258 364 Q C -0.266 175.770 176.000 0.059 0.000 0.961 364 Q CA 1.504 57.322 55.803 0.025 0.000 1.121 364 Q CB -1.882 26.875 28.738 0.032 0.000 1.503 364 Q HN 0.827 nan 8.270 nan 0.000 0.544 365 K N -0.403 120.077 120.400 0.133 0.000 2.185 365 K HA 0.339 4.653 4.320 -0.009 0.000 0.271 365 K C 0.123 176.781 176.600 0.097 0.000 1.013 365 K CA -0.417 55.925 56.287 0.092 0.000 0.943 365 K CB 0.483 32.927 32.500 -0.094 0.000 0.998 365 K HN -0.011 nan 8.250 nan 0.000 0.468 366 W N 1.636 122.939 121.300 0.006 0.000 2.251 366 W HA 0.300 4.954 4.660 -0.009 0.000 0.329 366 W C -0.373 176.046 176.519 -0.168 0.000 1.234 366 W CA 0.008 57.358 57.345 0.009 0.000 1.228 366 W CB 0.486 29.858 29.460 -0.146 0.000 1.135 366 W HN 0.346 nan 8.180 nan 0.000 0.576 367 F N 0.735 120.804 119.950 0.199 0.000 2.561 367 F HA 0.231 4.752 4.527 -0.010 0.000 0.313 367 F C -0.021 175.772 175.800 -0.012 0.000 1.126 367 F CA -1.302 56.745 58.000 0.079 0.000 0.918 367 F CB 1.162 40.265 39.000 0.173 0.000 1.199 367 F HN 0.211 nan 8.300 nan 0.000 0.444 368 H N 2.193 121.391 119.070 0.214 0.000 3.001 368 H HA 0.073 4.627 4.556 -0.003 0.000 0.334 368 H C 1.416 176.764 175.328 0.033 0.000 1.034 368 H CA 0.224 56.325 56.048 0.089 0.000 1.420 368 H CB 0.885 30.673 29.762 0.043 0.000 1.405 368 H HN 0.607 nan 8.280 nan 0.000 0.593 369 R N 3.022 123.534 120.500 0.021 0.000 2.112 369 R HA -0.194 4.141 4.340 -0.009 0.000 0.242 369 R C 1.560 177.835 176.300 -0.041 0.000 1.137 369 R CA 2.009 58.038 56.100 -0.118 0.000 0.944 369 R CB -0.221 29.850 30.300 -0.383 0.000 0.857 369 R HN 0.739 nan 8.270 nan 0.000 0.435 370 I N 0.263 120.820 120.570 -0.020 0.000 2.208 370 I HA -0.371 3.793 4.170 -0.009 0.000 0.245 370 I C 2.581 178.728 176.117 0.049 0.000 1.097 370 I CA 1.229 62.525 61.300 -0.008 0.000 1.363 370 I CB -0.345 37.633 38.000 -0.037 0.000 1.051 370 I HN 0.390 nan 8.210 nan 0.000 0.413 371 C N 0.571 119.942 119.300 0.117 0.000 2.413 371 C HA -0.178 4.277 4.460 -0.009 0.000 0.277 371 C C 3.090 178.180 174.990 0.168 0.000 1.265 371 C CA 1.805 60.922 59.018 0.165 0.000 1.752 371 C CB -1.388 26.515 27.740 0.272 0.000 1.998 371 C HN 0.638 nan 8.230 nan 0.000 0.489 372 T N -2.329 112.319 114.554 0.156 0.000 3.055 372 T HA 0.230 4.575 4.350 -0.009 0.000 0.265 372 T C 1.554 176.315 174.700 0.102 0.000 1.111 372 T CA 1.542 63.731 62.100 0.149 0.000 1.118 372 T CB -0.314 68.607 68.868 0.090 0.000 0.909 372 T HN 1.045 nan 8.240 nan 0.000 0.501 373 G N 1.279 110.117 108.800 0.063 0.000 2.143 373 G HA2 -0.280 3.675 3.960 -0.009 0.000 0.249 373 G HA3 -0.280 3.675 3.960 -0.009 0.000 0.249 373 G C -0.042 174.877 174.900 0.032 0.000 0.981 373 G CA 0.250 45.377 45.100 0.046 0.000 0.665 373 G HN 0.766 nan 8.290 nan 0.000 0.528 374 M N 2.747 122.354 119.600 0.011 0.000 2.200 374 M HA 0.444 4.919 4.480 -0.009 0.000 0.355 374 M C 1.388 177.685 176.300 -0.004 0.000 1.283 374 M CA 0.443 55.742 55.300 -0.002 0.000 1.124 374 M CB 0.489 33.050 32.600 -0.064 0.000 1.625 374 M HN 0.509 nan 8.290 nan 0.000 0.463 375 T N 1.156 115.719 114.554 0.016 0.000 2.813 375 T HA 0.164 4.509 4.350 -0.009 0.000 0.297 375 T C 0.808 175.528 174.700 0.033 0.000 1.036 375 T CA -0.429 61.681 62.100 0.015 0.000 1.044 375 T CB 0.735 69.616 68.868 0.022 0.000 0.993 375 T HN 0.802 nan 8.240 nan 0.000 0.535 376 E N 0.710 120.924 120.200 0.022 0.000 2.085 376 E HA -0.142 4.203 4.350 -0.009 0.000 0.194 376 E C 2.269 178.930 176.600 0.102 0.000 0.994 376 E CA 1.755 58.186 56.400 0.052 0.000 0.801 376 E CB -0.462 29.252 29.700 0.024 0.000 0.743 376 E HN 0.778 nan 8.360 nan 0.000 0.453 377 T N 1.026 115.617 114.554 0.060 0.000 2.746 377 T HA -0.141 4.204 4.350 -0.009 0.000 0.267 377 T C 2.056 176.787 174.700 0.051 0.000 1.039 377 T CA 1.224 63.354 62.100 0.050 0.000 1.142 377 T CB -0.249 68.637 68.868 0.031 0.000 0.866 377 T HN 0.256 nan 8.240 nan 0.000 0.444 378 A N 0.583 123.435 122.820 0.053 0.000 1.940 378 A HA -0.118 4.196 4.320 -0.009 0.000 0.219 378 A C 2.103 179.711 177.584 0.040 0.000 1.176 378 A CA 1.583 53.644 52.037 0.041 0.000 0.631 378 A CB -1.022 18.002 19.000 0.040 0.000 0.814 378 A HN 0.588 nan 8.150 nan 0.000 0.446 379 Y N 0.720 120.983 120.300 -0.063 0.000 2.145 379 Y HA -0.053 4.494 4.550 -0.005 0.000 0.286 379 Y C 2.470 178.341 175.900 -0.048 0.000 1.145 379 Y CA 1.547 59.599 58.100 -0.081 0.000 1.148 379 Y CB -0.781 37.634 38.460 -0.075 0.000 0.981 379 Y HN 0.225 nan 8.280 nan 0.000 0.507 380 G N 0.219 109.028 108.800 0.014 0.000 2.422 380 G HA2 -0.281 3.673 3.960 -0.009 0.000 0.218 380 G HA3 -0.281 3.673 3.960 -0.009 0.000 0.218 380 G C 1.593 176.441 174.900 -0.087 0.000 1.146 380 G CA 1.044 46.111 45.100 -0.056 0.000 0.769 380 G HN 0.458 nan 8.290 nan 0.000 0.547 381 L N 0.394 121.586 121.223 -0.050 0.000 2.017 381 L HA 0.117 4.451 4.340 -0.009 0.000 0.208 381 L C 2.695 179.524 176.870 -0.068 0.000 1.073 381 L CA 1.406 56.221 54.840 -0.042 0.000 0.745 381 L CB -0.457 41.594 42.059 -0.014 0.000 0.894 381 L HN 0.196 nan 8.230 nan 0.000 0.432 382 L N -1.098 120.068 121.223 -0.095 0.000 2.083 382 L HA -0.205 4.129 4.340 -0.009 0.000 0.209 382 L C 2.348 179.129 176.870 -0.149 0.000 1.083 382 L CA 1.654 56.432 54.840 -0.104 0.000 0.752 382 L CB -0.991 41.002 42.059 -0.110 0.000 0.899 382 L HN 0.307 nan 8.230 nan 0.000 0.433 383 T N -0.091 114.317 114.554 -0.243 0.000 2.720 383 T HA -0.189 4.155 4.350 -0.009 0.000 0.268 383 T C 1.927 176.556 174.700 -0.119 0.000 1.037 383 T CA 1.448 63.413 62.100 -0.226 0.000 1.144 383 T CB -0.217 68.463 68.868 -0.312 0.000 0.864 383 T HN 0.460 nan 8.240 nan 0.000 0.444 384 A N 1.159 123.922 122.820 -0.094 0.000 2.066 384 A HA 0.015 4.329 4.320 -0.009 0.000 0.218 384 A C 1.196 178.756 177.584 -0.040 0.000 1.157 384 A CA 0.662 52.666 52.037 -0.055 0.000 0.670 384 A CB -0.023 18.952 19.000 -0.042 0.000 0.804 384 A HN 0.281 nan 8.150 nan 0.000 0.453 385 E N 0.669 120.844 120.200 -0.043 0.000 1.865 385 E HA 0.372 4.717 4.350 -0.009 0.000 0.269 385 E C 1.185 177.769 176.600 -0.025 0.000 1.177 385 E CA 0.388 56.772 56.400 -0.028 0.000 0.932 385 E CB 0.528 30.215 29.700 -0.022 0.000 1.066 385 E HN 0.396 nan 8.360 nan 0.000 0.405 386 A N 2.592 125.400 122.820 -0.020 0.000 1.958 386 A HA -0.199 4.116 4.320 -0.009 0.000 0.221 386 A C 2.004 179.581 177.584 -0.012 0.000 1.178 386 A CA 1.710 53.738 52.037 -0.016 0.000 0.642 386 A CB 0.075 19.068 19.000 -0.011 0.000 0.816 386 A HN 0.386 nan 8.150 nan 0.000 0.453 387 S N -1.094 114.599 115.700 -0.011 0.000 2.556 387 S HA 0.514 4.979 4.470 -0.009 0.000 0.216 387 S C 0.693 175.289 174.600 -0.008 0.000 0.970 387 S CA 0.207 58.401 58.200 -0.009 0.000 0.912 387 S CB 0.011 63.206 63.200 -0.008 0.000 0.790 387 S HN 0.755 nan 8.310 nan 0.000 0.504 388 A N 1.886 124.702 122.820 -0.007 0.000 2.303 388 A HA 0.735 5.049 4.320 -0.009 0.000 0.317 388 A C 0.011 177.600 177.584 0.007 0.000 1.149 388 A CA -0.620 51.417 52.037 0.001 0.000 0.822 388 A CB 0.711 19.714 19.000 0.006 0.000 1.131 388 A HN 0.396 nan 8.150 nan 0.000 0.493 389 V N -1.579 118.345 119.914 0.017 0.000 3.001 389 V HA 0.839 4.954 4.120 -0.009 0.000 0.314 389 V C -0.874 175.273 176.094 0.087 0.000 1.099 389 V CA -1.008 61.312 62.300 0.034 0.000 0.989 389 V CB 1.446 33.266 31.823 -0.005 0.000 1.040 389 V HN 1.089 nan 8.190 nan 0.000 0.434 390 W N 1.790 123.028 121.300 -0.104 0.000 2.606 390 W HA 0.851 5.506 4.660 -0.008 0.000 0.332 390 W C 0.099 176.538 176.519 -0.133 0.000 1.052 390 W CA -0.261 57.017 57.345 -0.111 0.000 1.223 390 W CB 1.887 31.279 29.460 -0.113 0.000 1.383 390 W HN 1.075 nan 8.180 nan 0.000 0.524 391 G N 3.403 111.595 108.800 -1.012 0.000 2.495 391 G HA2 0.506 4.461 3.960 -0.009 0.000 0.318 391 G HA3 0.506 4.461 3.960 -0.009 0.000 0.318 391 G C -0.497 173.287 174.900 -1.860 0.000 1.257 391 G CA -0.752 43.647 45.100 -1.168 0.000 0.962 391 G HN 1.029 nan 8.290 nan 0.000 0.483 392 C N 1.357 119.649 119.300 -1.680 0.000 2.649 392 C HA 0.355 4.810 4.460 -0.009 0.000 0.377 392 C C 1.447 176.080 174.990 -0.594 0.000 1.321 392 C CA -0.453 57.797 59.018 -1.280 0.000 2.368 392 C CB 0.928 27.994 27.740 -1.125 0.000 2.597 392 C HN 0.698 nan 8.230 nan 0.000 0.678 393 D N 0.754 120.964 120.400 -0.316 0.000 2.123 393 D HA -0.090 4.545 4.640 -0.009 0.000 0.196 393 D C 2.248 178.468 176.300 -0.133 0.000 0.992 393 D CA 2.168 56.070 54.000 -0.163 0.000 0.833 393 D CB -0.657 40.110 40.800 -0.055 0.000 0.954 393 D HN 0.821 nan 8.370 nan 0.000 0.455 394 T N 0.088 114.580 114.554 -0.103 0.000 2.684 394 T HA -0.155 4.189 4.350 -0.009 0.000 0.267 394 T C 2.258 176.902 174.700 -0.093 0.000 1.036 394 T CA 1.098 63.162 62.100 -0.061 0.000 1.148 394 T CB -0.552 68.314 68.868 -0.003 0.000 0.863 394 T HN 0.244 nan 8.240 nan 0.000 0.436 395 C N 1.162 120.372 119.300 -0.150 0.000 2.440 395 C HA 0.066 4.521 4.460 -0.009 0.000 0.278 395 C C 2.806 177.696 174.990 -0.167 0.000 1.295 395 C CA 0.361 59.285 59.018 -0.157 0.000 1.738 395 C CB -0.949 26.667 27.740 -0.208 0.000 1.987 395 C HN 0.489 nan 8.230 nan 0.000 0.492 396 M N 0.976 120.449 119.600 -0.213 0.000 2.229 396 M HA -0.028 4.447 4.480 -0.009 0.000 0.264 396 M C 2.442 178.673 176.300 -0.114 0.000 1.063 396 M CA 1.627 56.820 55.300 -0.179 0.000 1.114 396 M CB -1.568 30.904 32.600 -0.214 0.000 1.387 396 M HN 0.411 nan 8.290 nan 0.000 0.420 397 A N 0.030 122.792 122.820 -0.097 0.000 1.972 397 A HA -0.102 4.213 4.320 -0.009 0.000 0.219 397 A C 1.061 178.613 177.584 -0.054 0.000 1.169 397 A CA 1.016 53.015 52.037 -0.064 0.000 0.635 397 A CB -0.557 18.414 19.000 -0.049 0.000 0.810 397 A HN 0.344 nan 8.150 nan 0.000 0.446 398 D N 0.000 120.365 120.400 -0.059 0.000 6.856 398 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 398 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 398 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 398 D HN 0.000 nan 8.370 nan 0.000 0.683