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 2vpd_1_A DATA FIRST_RESID 340 DATA SEQUENCE VYPCGICTNE VNDDQDAILC EASCQKWFHR ICTGMTETAY GLLTAEASAV DATA SEQUENCE WGCDTCMAD 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 340 V HA 0.000 nan 4.120 nan 0.000 0.244 340 V C 0.000 175.900 176.094 -0.323 0.000 1.182 340 V CA 0.000 62.188 62.300 -0.187 0.000 1.235 340 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 341 Y N 5.976 126.224 120.300 -0.088 0.000 2.334 341 Y HA 0.607 5.151 4.550 -0.009 0.000 0.336 341 Y C -2.088 173.765 175.900 -0.078 0.000 0.960 341 Y CA -2.472 55.577 58.100 -0.084 0.000 1.164 341 Y CB 2.419 40.793 38.460 -0.143 0.000 1.155 341 Y HN 0.372 nan 8.280 nan 0.000 0.478 342 P HA 0.038 nan 4.420 nan 0.000 0.280 342 P C -0.264 177.009 177.300 -0.046 0.000 1.244 342 P CA -0.367 62.738 63.100 0.009 0.000 0.784 342 P CB 1.147 32.845 31.700 -0.003 0.000 0.913 343 C N 3.826 123.081 119.300 -0.074 0.000 2.657 343 C HA 0.259 4.714 4.460 -0.008 0.000 0.404 343 C C 2.414 177.312 174.990 -0.153 0.000 1.369 343 C CA 0.767 59.687 59.018 -0.163 0.000 1.665 343 C CB -1.670 26.024 27.740 -0.077 0.000 2.453 343 C HN 0.843 nan 8.230 nan 0.000 0.599 344 G N 5.147 113.629 108.800 -0.530 0.000 2.517 344 G HA2 -0.214 3.740 3.960 -0.008 0.000 0.222 344 G HA3 -0.214 3.740 3.960 -0.008 0.000 0.222 344 G C 1.203 176.208 174.900 0.175 0.000 1.109 344 G CA 1.459 46.324 45.100 -0.392 0.000 0.746 344 G HN 0.854 nan 8.290 nan 0.000 0.576 345 I N -0.039 120.735 120.570 0.340 0.000 2.522 345 I HA -0.046 4.119 4.170 -0.008 0.000 0.240 345 I C 2.900 179.137 176.117 0.199 0.000 1.078 345 I CA 1.099 62.594 61.300 0.326 0.000 1.422 345 I CB -0.115 38.113 38.000 0.379 0.000 1.188 345 I HN 0.372 nan 8.210 nan 0.000 0.442 346 C N -0.537 118.884 119.300 0.202 0.000 2.634 346 C HA 0.206 4.661 4.460 -0.008 0.000 0.268 346 C C 1.949 177.012 174.990 0.121 0.000 1.322 346 C CA 0.474 59.586 59.018 0.157 0.000 1.737 346 C CB -0.569 27.278 27.740 0.178 0.000 1.976 346 C HN 0.769 nan 8.230 nan 0.000 0.547 347 T N -1.600 113.020 114.554 0.109 0.000 6.412 347 T HA -0.230 4.115 4.350 -0.008 0.000 0.279 347 T C -0.326 174.417 174.700 0.072 0.000 2.177 347 T CA 1.366 63.506 62.100 0.066 0.000 3.599 347 T CB -3.101 65.797 68.868 0.051 0.000 1.259 347 T HN 0.733 nan 8.240 nan 0.000 1.146 348 N N 1.737 120.511 118.700 0.123 0.000 2.381 348 N HA 0.528 5.263 4.740 -0.008 0.000 0.254 348 N C 0.131 175.724 175.510 0.138 0.000 1.264 348 N CA -0.415 52.713 53.050 0.129 0.000 0.942 348 N CB 0.308 38.884 38.487 0.148 0.000 1.190 348 N HN 0.573 nan 8.380 nan 0.000 0.495 349 E N -0.425 119.839 120.200 0.107 0.000 2.437 349 E HA 0.059 4.404 4.350 -0.008 0.000 0.263 349 E C -0.785 175.894 176.600 0.132 0.000 1.030 349 E CA 0.133 56.584 56.400 0.085 0.000 0.934 349 E CB 0.542 30.277 29.700 0.059 0.000 0.943 349 E HN 0.172 nan 8.360 nan 0.000 0.444 350 V N 4.402 124.338 119.914 0.037 0.000 2.257 350 V HA 0.136 4.251 4.120 -0.008 0.000 0.269 350 V C -0.335 175.751 176.094 -0.013 0.000 1.040 350 V CA -0.570 61.711 62.300 -0.031 0.000 0.813 350 V CB 0.279 31.983 31.823 -0.198 0.000 1.065 350 V HN 0.614 nan 8.190 nan 0.000 0.457 351 N N 2.504 121.231 118.700 0.045 0.000 2.424 351 N HA 0.169 4.904 4.740 -0.008 0.000 0.257 351 N C 0.542 176.031 175.510 -0.033 0.000 1.250 351 N CA -0.643 52.409 53.050 0.003 0.000 0.946 351 N CB 0.809 39.308 38.487 0.019 0.000 1.175 351 N HN 0.418 nan 8.380 nan 0.000 0.477 352 D N 0.249 120.622 120.400 -0.045 0.000 2.264 352 D HA -0.127 4.508 4.640 -0.008 0.000 0.208 352 D C 0.420 176.700 176.300 -0.033 0.000 0.966 352 D CA 1.189 55.155 54.000 -0.056 0.000 0.864 352 D CB -0.290 40.482 40.800 -0.047 0.000 0.933 352 D HN 0.630 nan 8.370 nan 0.000 0.499 353 D N -0.655 119.734 120.400 -0.019 0.000 2.328 353 D HA 0.003 4.638 4.640 -0.008 0.000 0.221 353 D C 0.485 176.777 176.300 -0.014 0.000 1.072 353 D CA 0.048 54.039 54.000 -0.014 0.000 0.850 353 D CB -0.017 40.775 40.800 -0.012 0.000 0.922 353 D HN 0.118 nan 8.370 nan 0.000 0.516 354 Q N -0.166 119.631 119.800 -0.004 0.000 2.306 354 Q HA 0.395 4.730 4.340 -0.008 0.000 0.269 354 Q C -1.039 174.947 176.000 -0.023 0.000 1.053 354 Q CA -1.003 54.803 55.803 0.004 0.000 0.879 354 Q CB 1.201 29.992 28.738 0.089 0.000 1.344 354 Q HN -0.053 nan 8.270 nan 0.000 0.464 355 D N 0.648 121.004 120.400 -0.073 0.000 2.277 355 D HA 0.514 5.149 4.640 -0.008 0.000 0.249 355 D C -1.234 175.023 176.300 -0.071 0.000 1.134 355 D CA 0.229 54.100 54.000 -0.215 0.000 0.863 355 D CB 1.180 41.707 40.800 -0.456 0.000 1.143 355 D HN 0.533 nan 8.370 nan 0.000 0.458 356 A N 2.684 125.534 122.820 0.050 0.000 2.498 356 A HA 0.805 5.120 4.320 -0.008 0.000 0.298 356 A C -1.111 176.738 177.584 0.442 0.000 1.075 356 A CA -0.667 51.514 52.037 0.239 0.000 0.714 356 A CB 1.260 20.396 19.000 0.226 0.000 1.299 356 A HN 0.556 nan 8.150 nan 0.000 0.407 357 I N 0.834 121.625 120.570 0.369 0.000 2.722 357 I HA 0.563 4.728 4.170 -0.008 0.000 0.295 357 I C -1.906 174.210 176.117 -0.003 0.000 1.161 357 I CA -0.957 60.422 61.300 0.132 0.000 1.032 357 I CB 2.003 39.898 38.000 -0.174 0.000 1.244 357 I HN 0.687 nan 8.210 nan 0.000 0.421 358 L N 7.701 128.723 121.223 -0.336 0.000 2.282 358 L HA 0.498 4.833 4.340 -0.008 0.000 0.288 358 L C -0.615 176.313 176.870 0.096 0.000 1.033 358 L CA -0.145 54.362 54.840 -0.555 0.000 0.807 358 L CB 1.218 42.538 42.059 -1.230 0.000 1.209 358 L HN 0.771 nan 8.230 nan 0.000 0.423 359 C N 5.212 124.655 119.300 0.237 0.000 2.619 359 C HA 0.236 4.691 4.460 -0.008 0.000 0.389 359 C C 1.146 176.092 174.990 -0.074 0.000 1.314 359 C CA -0.211 58.824 59.018 0.027 0.000 1.678 359 C CB -1.057 26.658 27.740 -0.042 0.000 2.398 359 C HN 0.975 nan 8.230 nan 0.000 0.582 360 E N 3.449 123.591 120.200 -0.095 0.000 2.501 360 E HA 0.115 4.460 4.350 -0.008 0.000 0.201 360 E C 1.650 178.187 176.600 -0.105 0.000 1.016 360 E CA 0.324 56.671 56.400 -0.088 0.000 0.920 360 E CB 0.416 30.079 29.700 -0.062 0.000 1.023 360 E HN 0.880 nan 8.360 nan 0.000 0.474 361 A N 0.601 123.323 122.820 -0.164 0.000 1.897 361 A HA -0.016 4.299 4.320 -0.008 0.000 0.215 361 A C 2.002 179.519 177.584 -0.113 0.000 1.181 361 A CA 1.673 53.613 52.037 -0.163 0.000 0.620 361 A CB 0.251 19.103 19.000 -0.247 0.000 0.821 361 A HN 0.176 nan 8.150 nan 0.000 0.443 362 S N -3.449 112.191 115.700 -0.101 0.000 6.561 362 S HA -0.140 4.325 4.470 -0.008 0.000 0.088 362 S C 1.704 176.285 174.600 -0.032 0.000 1.257 362 S CA 0.758 58.922 58.200 -0.059 0.000 1.327 362 S CB -0.839 62.327 63.200 -0.057 0.000 1.856 362 S HN 1.194 nan 8.310 nan 0.000 0.562 363 C N 4.012 123.302 119.300 -0.017 0.000 2.393 363 C HA 0.030 4.485 4.460 -0.008 0.000 0.292 363 C C 1.493 176.509 174.990 0.042 0.000 1.347 363 C CA 1.707 60.742 59.018 0.029 0.000 1.810 363 C CB -1.628 26.156 27.740 0.073 0.000 1.899 363 C HN 0.708 nan 8.230 nan 0.000 0.532 364 Q N -0.383 119.431 119.800 0.022 0.000 2.406 364 Q HA -0.202 4.133 4.340 -0.008 0.000 0.236 364 Q C -0.022 175.975 176.000 -0.006 0.000 0.799 364 Q CA 1.613 57.414 55.803 -0.004 0.000 1.286 364 Q CB -1.416 27.330 28.738 0.013 0.000 1.615 364 Q HN 0.856 nan 8.270 nan 0.000 0.621 365 K N -0.538 119.891 120.400 0.048 0.000 2.154 365 K HA 0.278 4.593 4.320 -0.008 0.000 0.264 365 K C 0.070 176.582 176.600 -0.147 0.000 1.008 365 K CA -0.263 55.985 56.287 -0.065 0.000 0.937 365 K CB 0.419 32.752 32.500 -0.280 0.000 1.002 365 K HN -0.029 nan 8.250 nan 0.000 0.469 366 W N 1.505 122.673 121.300 -0.220 0.000 2.381 366 W HA 0.374 5.031 4.660 -0.005 0.000 0.329 366 W C -0.395 175.857 176.519 -0.444 0.000 1.157 366 W CA -0.089 57.164 57.345 -0.152 0.000 1.240 366 W CB 0.539 29.878 29.460 -0.202 0.000 1.199 366 W HN 0.346 nan 8.180 nan 0.000 0.579 367 F N -0.203 119.872 119.950 0.208 0.000 2.599 367 F HA 0.282 4.808 4.527 -0.002 0.000 0.311 367 F C -0.157 175.625 175.800 -0.030 0.000 1.076 367 F CA -1.470 56.571 58.000 0.068 0.000 0.937 367 F CB 1.271 40.358 39.000 0.144 0.000 1.282 367 F HN 0.180 nan 8.300 nan 0.000 0.460 368 H N 1.328 120.542 119.070 0.241 0.000 2.886 368 H HA 0.145 4.696 4.556 -0.009 0.000 0.329 368 H C 1.255 176.606 175.328 0.038 0.000 1.044 368 H CA 0.006 56.116 56.048 0.103 0.000 1.456 368 H CB 1.031 30.832 29.762 0.065 0.000 1.464 368 H HN 0.541 nan 8.280 nan 0.000 0.573 369 R N 3.109 123.640 120.500 0.051 0.000 2.091 369 R HA -0.160 4.175 4.340 -0.008 0.000 0.238 369 R C 1.368 177.640 176.300 -0.046 0.000 1.136 369 R CA 1.681 57.727 56.100 -0.089 0.000 0.959 369 R CB -0.163 29.983 30.300 -0.258 0.000 0.856 369 R HN 0.702 nan 8.270 nan 0.000 0.437 370 I N 0.274 120.840 120.570 -0.007 0.000 2.163 370 I HA -0.386 3.779 4.170 -0.008 0.000 0.243 370 I C 2.617 178.756 176.117 0.036 0.000 1.085 370 I CA 1.332 62.629 61.300 -0.006 0.000 1.347 370 I CB -0.422 37.558 38.000 -0.033 0.000 1.044 370 I HN 0.268 nan 8.210 nan 0.000 0.408 371 C N 0.514 119.879 119.300 0.107 0.000 2.413 371 C HA -0.173 4.282 4.460 -0.008 0.000 0.277 371 C C 3.147 178.209 174.990 0.121 0.000 1.265 371 C CA 1.750 60.855 59.018 0.144 0.000 1.752 371 C CB -1.472 26.428 27.740 0.267 0.000 1.998 371 C HN 0.656 nan 8.230 nan 0.000 0.489 372 T N -2.195 112.409 114.554 0.084 0.000 2.995 372 T HA 0.182 4.527 4.350 -0.008 0.000 0.269 372 T C 1.590 176.315 174.700 0.043 0.000 1.091 372 T CA 1.650 63.779 62.100 0.049 0.000 1.128 372 T CB -0.395 68.416 68.868 -0.095 0.000 0.891 372 T HN 1.053 nan 8.240 nan 0.000 0.492 373 G N 1.272 110.085 108.800 0.022 0.000 2.143 373 G HA2 -0.277 3.678 3.960 -0.008 0.000 0.249 373 G HA3 -0.277 3.678 3.960 -0.008 0.000 0.249 373 G C -0.045 174.856 174.900 0.002 0.000 0.981 373 G CA 0.214 45.325 45.100 0.017 0.000 0.665 373 G HN 0.808 nan 8.290 nan 0.000 0.528 374 M N 2.905 122.488 119.600 -0.029 0.000 2.162 374 M HA 0.482 4.957 4.480 -0.008 0.000 0.356 374 M C 1.260 177.547 176.300 -0.022 0.000 1.303 374 M CA 0.311 55.589 55.300 -0.037 0.000 1.116 374 M CB 0.540 33.071 32.600 -0.116 0.000 1.632 374 M HN 0.515 nan 8.290 nan 0.000 0.469 375 T N 1.335 115.889 114.554 0.000 0.000 2.900 375 T HA 0.137 4.482 4.350 -0.008 0.000 0.307 375 T C 0.824 175.538 174.700 0.023 0.000 1.065 375 T CA -0.337 61.766 62.100 0.005 0.000 1.105 375 T CB 0.729 69.605 68.868 0.012 0.000 0.979 375 T HN 0.826 nan 8.240 nan 0.000 0.544 376 E N 1.177 121.383 120.200 0.010 0.000 2.130 376 E HA -0.168 4.177 4.350 -0.008 0.000 0.196 376 E C 2.210 178.861 176.600 0.085 0.000 0.998 376 E CA 1.889 58.307 56.400 0.029 0.000 0.806 376 E CB -0.454 29.247 29.700 0.001 0.000 0.738 376 E HN 0.825 nan 8.360 nan 0.000 0.459 377 T N 0.950 115.536 114.554 0.052 0.000 2.777 377 T HA -0.124 4.221 4.350 -0.008 0.000 0.266 377 T C 2.065 176.795 174.700 0.050 0.000 1.040 377 T CA 1.196 63.324 62.100 0.047 0.000 1.141 377 T CB -0.236 68.649 68.868 0.027 0.000 0.868 377 T HN 0.256 nan 8.240 nan 0.000 0.444 378 A N 0.765 123.614 122.820 0.048 0.000 1.877 378 A HA -0.101 4.214 4.320 -0.008 0.000 0.216 378 A C 2.086 179.689 177.584 0.032 0.000 1.186 378 A CA 1.600 53.657 52.037 0.033 0.000 0.620 378 A CB -1.180 17.836 19.000 0.026 0.000 0.822 378 A HN 0.535 nan 8.150 nan 0.000 0.443 379 Y N 0.743 121.002 120.300 -0.067 0.000 2.053 379 Y HA -0.204 4.340 4.550 -0.010 0.000 0.277 379 Y C 2.560 178.436 175.900 -0.041 0.000 1.159 379 Y CA 1.924 59.978 58.100 -0.076 0.000 1.125 379 Y CB -0.943 37.472 38.460 -0.075 0.000 0.969 379 Y HN 0.256 nan 8.280 nan 0.000 0.492 380 G N 0.335 109.207 108.800 0.121 0.000 2.553 380 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.218 380 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.218 380 G C 1.729 176.596 174.900 -0.055 0.000 1.195 380 G CA 1.605 46.727 45.100 0.036 0.000 0.779 380 G HN 0.471 nan 8.290 nan 0.000 0.577 381 L N -0.631 120.573 121.223 -0.032 0.000 2.056 381 L HA -0.005 4.330 4.340 -0.008 0.000 0.207 381 L C 2.796 179.628 176.870 -0.064 0.000 1.078 381 L CA 0.492 55.310 54.840 -0.036 0.000 0.749 381 L CB -0.414 41.637 42.059 -0.013 0.000 0.901 381 L HN 0.202 nan 8.230 nan 0.000 0.433 382 L N -0.195 120.974 121.223 -0.090 0.000 2.046 382 L HA -0.190 4.144 4.340 -0.008 0.000 0.208 382 L C 2.748 179.535 176.870 -0.138 0.000 1.077 382 L CA 2.318 57.101 54.840 -0.095 0.000 0.747 382 L CB -0.569 41.434 42.059 -0.093 0.000 0.896 382 L HN 0.412 nan 8.230 nan 0.000 0.432 383 T N -3.792 110.615 114.554 -0.245 0.000 2.951 383 T HA -0.000 4.345 4.350 -0.008 0.000 0.268 383 T C 1.807 176.429 174.700 -0.130 0.000 1.073 383 T CA 0.707 62.661 62.100 -0.242 0.000 1.134 383 T CB -0.575 68.037 68.868 -0.426 0.000 0.884 383 T HN 0.290 nan 8.240 nan 0.000 0.479 384 A N 1.172 123.931 122.820 -0.103 0.000 2.066 384 A HA 0.174 4.489 4.320 -0.008 0.000 0.218 384 A C 1.324 178.883 177.584 -0.042 0.000 1.157 384 A CA 0.468 52.471 52.037 -0.056 0.000 0.670 384 A CB -0.388 18.589 19.000 -0.039 0.000 0.804 384 A HN 0.519 nan 8.150 nan 0.000 0.453 385 E N 0.216 120.389 120.200 -0.046 0.000 2.180 385 E HA 0.543 4.888 4.350 -0.008 0.000 0.283 385 E C 0.910 177.494 176.600 -0.026 0.000 1.061 385 E CA 0.365 56.747 56.400 -0.030 0.000 0.861 385 E CB 0.976 30.661 29.700 -0.025 0.000 1.056 385 E HN 0.201 nan 8.360 nan 0.000 0.407 386 A N 3.647 126.456 122.820 -0.019 0.000 1.883 386 A HA -0.161 4.154 4.320 -0.008 0.000 0.217 386 A C 1.694 179.270 177.584 -0.013 0.000 1.186 386 A CA 1.845 53.873 52.037 -0.015 0.000 0.624 386 A CB -0.485 18.509 19.000 -0.011 0.000 0.822 386 A HN 0.673 nan 8.150 nan 0.000 0.444 387 S N -1.366 114.327 115.700 -0.012 0.000 2.573 387 S HA 0.669 5.134 4.470 -0.008 0.000 0.244 387 S C 0.210 174.803 174.600 -0.010 0.000 0.984 387 S CA 0.132 58.326 58.200 -0.011 0.000 1.001 387 S CB -0.365 62.830 63.200 -0.009 0.000 0.788 387 S HN 0.919 nan 8.310 nan 0.000 0.456 388 A N 1.092 123.906 122.820 -0.011 0.000 2.374 388 A HA 0.885 5.200 4.320 -0.008 0.000 0.317 388 A C -0.232 177.352 177.584 -0.001 0.000 1.094 388 A CA -0.702 51.332 52.037 -0.005 0.000 0.765 388 A CB 1.683 20.682 19.000 -0.003 0.000 1.268 388 A HN 1.109 nan 8.150 nan 0.000 0.438 389 V N -2.457 117.464 119.914 0.011 0.000 3.160 389 V HA 0.849 4.964 4.120 -0.008 0.000 0.310 389 V C -0.922 175.225 176.094 0.088 0.000 1.181 389 V CA -0.982 61.336 62.300 0.030 0.000 1.047 389 V CB 1.372 33.193 31.823 -0.005 0.000 1.068 389 V HN 1.178 nan 8.190 nan 0.000 0.441 390 W N 0.830 122.074 121.300 -0.094 0.000 2.570 390 W HA 0.855 5.511 4.660 -0.007 0.000 0.337 390 W C 0.123 176.579 176.519 -0.105 0.000 1.067 390 W CA -0.217 57.071 57.345 -0.096 0.000 1.229 390 W CB 1.826 31.226 29.460 -0.100 0.000 1.355 390 W HN 1.091 nan 8.180 nan 0.000 0.555 391 G N 3.525 111.648 108.800 -1.128 0.000 2.666 391 G HA2 0.477 4.432 3.960 -0.008 0.000 0.303 391 G HA3 0.477 4.432 3.960 -0.008 0.000 0.303 391 G C -0.464 173.413 174.900 -1.706 0.000 1.412 391 G CA -0.666 43.727 45.100 -1.180 0.000 0.979 391 G HN 1.046 nan 8.290 nan 0.000 0.507 392 C N 1.566 119.871 119.300 -1.658 0.000 2.767 392 C HA 0.320 4.775 4.460 -0.008 0.000 0.353 392 C C 1.309 175.984 174.990 -0.525 0.000 1.376 392 C CA -0.172 58.162 59.018 -1.139 0.000 2.284 392 C CB 0.859 28.053 27.740 -0.910 0.000 2.535 392 C HN 0.684 nan 8.230 nan 0.000 0.745 393 D N 0.471 120.703 120.400 -0.280 0.000 2.162 393 D HA -0.040 4.595 4.640 -0.008 0.000 0.203 393 D C 2.396 178.626 176.300 -0.116 0.000 0.967 393 D CA 2.207 56.118 54.000 -0.149 0.000 0.840 393 D CB -0.609 40.155 40.800 -0.059 0.000 0.972 393 D HN 0.914 nan 8.370 nan 0.000 0.482 394 T N -0.685 113.814 114.554 -0.092 0.000 2.708 394 T HA -0.169 4.176 4.350 -0.008 0.000 0.266 394 T C 2.380 177.030 174.700 -0.083 0.000 1.037 394 T CA 0.931 62.997 62.100 -0.057 0.000 1.146 394 T CB -1.032 67.829 68.868 -0.011 0.000 0.865 394 T HN 0.131 nan 8.240 nan 0.000 0.435 395 C N 1.203 120.427 119.300 -0.126 0.000 2.411 395 C HA 0.031 4.486 4.460 -0.008 0.000 0.279 395 C C 2.871 177.773 174.990 -0.147 0.000 1.288 395 C CA 0.594 59.527 59.018 -0.141 0.000 1.764 395 C CB -1.204 26.416 27.740 -0.201 0.000 1.974 395 C HN 0.496 nan 8.230 nan 0.000 0.498 396 M N 0.253 119.751 119.600 -0.170 0.000 2.334 396 M HA 0.037 4.512 4.480 -0.008 0.000 0.266 396 M C 2.483 178.729 176.300 -0.091 0.000 1.082 396 M CA 1.441 56.656 55.300 -0.141 0.000 1.141 396 M CB -1.543 30.961 32.600 -0.160 0.000 1.380 396 M HN 0.382 nan 8.290 nan 0.000 0.440 397 A N 0.159 122.933 122.820 -0.077 0.000 1.902 397 A HA -0.138 4.177 4.320 -0.008 0.000 0.217 397 A C 1.379 178.937 177.584 -0.043 0.000 1.181 397 A CA 1.445 53.451 52.037 -0.051 0.000 0.623 397 A CB -0.596 18.380 19.000 -0.040 0.000 0.818 397 A HN 0.398 nan 8.150 nan 0.000 0.443 398 D N 0.000 120.372 120.400 -0.046 0.000 0.000 398 D HA 0.000 4.635 4.640 -0.008 0.000 0.000 398 D CA 0.000 53.977 54.000 -0.038 0.000 0.000 398 D CB 0.000 40.780 40.800 -0.034 0.000 0.000 398 D HN 0.000 nan 8.370 nan 0.000 0.000