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_C DATA FIRST_RESID 336 DATA SEQUENCE GAMAVYPCGI CTNEVNDDQD AILCEASCQK WFHRICTGMT ETAYGLLTAE DATA SEQUENCE ASAVWGCDTC MAD 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 336 G HA2 0.000 nan 3.960 nan 0.000 0.244 336 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 336 G C 0.000 174.891 174.900 -0.015 0.000 0.946 336 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 337 A N 0.786 123.595 122.820 -0.019 0.000 2.469 337 A HA 0.896 5.195 4.320 -0.035 0.000 0.299 337 A C -0.323 177.242 177.584 -0.031 0.000 1.098 337 A CA -0.750 51.271 52.037 -0.027 0.000 0.737 337 A CB 1.669 20.649 19.000 -0.034 0.000 1.312 337 A HN 0.678 nan 8.150 nan 0.000 0.414 338 M N 1.249 120.825 119.600 -0.039 0.000 2.472 338 M HA 0.557 5.016 4.480 -0.035 0.000 0.331 338 M C 0.370 176.621 176.300 -0.083 0.000 1.170 338 M CA -0.578 54.695 55.300 -0.044 0.000 1.009 338 M CB 1.200 33.780 32.600 -0.034 0.000 1.672 338 M HN 0.872 nan 8.290 nan 0.000 0.453 339 A N 2.496 125.258 122.820 -0.096 0.000 2.488 339 A HA 0.505 4.804 4.320 -0.035 0.000 0.249 339 A C -0.264 177.157 177.584 -0.271 0.000 1.083 339 A CA -0.301 51.599 52.037 -0.228 0.000 0.768 339 A CB -0.011 18.879 19.000 -0.184 0.000 1.017 339 A HN 0.634 nan 8.150 nan 0.000 0.496 340 V N 3.604 123.281 119.914 -0.395 0.000 2.483 340 V HA 0.331 4.430 4.120 -0.035 0.000 0.297 340 V C -1.390 174.469 176.094 -0.392 0.000 1.027 340 V CA -0.301 61.837 62.300 -0.271 0.000 0.855 340 V CB 1.246 32.989 31.823 -0.133 0.000 0.995 340 V HN 0.757 nan 8.190 nan 0.000 0.424 341 Y N 5.368 125.643 120.300 -0.042 0.000 2.712 341 Y HA 0.461 5.008 4.550 -0.005 0.000 0.328 341 Y C -2.401 173.474 175.900 -0.042 0.000 0.995 341 Y CA -2.891 55.201 58.100 -0.014 0.000 1.283 341 Y CB 1.210 39.648 38.460 -0.035 0.000 1.092 341 Y HN 0.464 nan 8.280 nan 0.000 0.519 342 P HA -0.018 nan 4.420 nan 0.000 0.271 342 P C -0.039 177.222 177.300 -0.066 0.000 1.216 342 P CA -0.398 62.703 63.100 0.002 0.000 0.771 342 P CB 0.640 32.333 31.700 -0.012 0.000 0.864 343 C N 3.687 122.914 119.300 -0.121 0.000 2.596 343 C HA 0.182 4.621 4.460 -0.035 0.000 0.414 343 C C 2.298 177.096 174.990 -0.320 0.000 1.396 343 C CA 0.871 59.735 59.018 -0.257 0.000 1.698 343 C CB -1.430 26.216 27.740 -0.158 0.000 2.572 343 C HN 0.881 nan 8.230 nan 0.000 0.604 344 G N 4.671 112.975 108.800 -0.827 0.000 2.501 344 G HA2 -0.113 3.826 3.960 -0.035 0.000 0.220 344 G HA3 -0.113 3.826 3.960 -0.035 0.000 0.220 344 G C 1.112 175.932 174.900 -0.133 0.000 1.114 344 G CA 1.170 45.792 45.100 -0.798 0.000 0.757 344 G HN 0.848 nan 8.290 nan 0.000 0.559 345 I N -0.144 120.442 120.570 0.027 0.000 2.962 345 I HA -0.011 4.138 4.170 -0.035 0.000 0.246 345 I C 2.780 178.967 176.117 0.116 0.000 1.091 345 I CA 0.774 62.188 61.300 0.190 0.000 1.469 345 I CB -0.034 38.151 38.000 0.309 0.000 1.324 345 I HN 0.285 nan 8.210 nan 0.000 0.461 346 C N -0.401 118.974 119.300 0.124 0.000 2.563 346 C HA 0.201 4.640 4.460 -0.035 0.000 0.268 346 C C 2.008 177.044 174.990 0.077 0.000 1.365 346 C CA 0.379 59.462 59.018 0.108 0.000 1.754 346 C CB -0.740 27.084 27.740 0.140 0.000 1.932 346 C HN 0.774 nan 8.230 nan 0.000 0.536 347 T N -1.805 112.780 114.554 0.052 0.000 6.974 347 T HA -0.270 4.059 4.350 -0.035 0.000 0.287 347 T C -0.273 174.456 174.700 0.049 0.000 2.146 347 T CA 1.532 63.647 62.100 0.026 0.000 3.451 347 T CB -3.165 65.714 68.868 0.018 0.000 1.630 347 T HN 0.847 nan 8.240 nan 0.000 1.173 348 N N 2.832 121.593 118.700 0.102 0.000 2.482 348 N HA 0.412 5.131 4.740 -0.035 0.000 0.260 348 N C 0.096 175.693 175.510 0.145 0.000 1.236 348 N CA -0.138 52.985 53.050 0.121 0.000 0.938 348 N CB 0.379 38.944 38.487 0.130 0.000 1.128 348 N HN 0.850 nan 8.380 nan 0.000 0.448 349 E N -0.230 120.033 120.200 0.104 0.000 2.442 349 E HA 0.038 4.367 4.350 -0.035 0.000 0.262 349 E C -0.873 175.801 176.600 0.122 0.000 1.004 349 E CA -0.378 56.070 56.400 0.080 0.000 0.928 349 E CB 0.491 30.223 29.700 0.053 0.000 0.937 349 E HN 0.078 nan 8.360 nan 0.000 0.446 350 V N 4.039 123.954 119.914 0.003 0.000 2.364 350 V HA 0.160 4.259 4.120 -0.035 0.000 0.272 350 V C -0.145 175.904 176.094 -0.075 0.000 1.036 350 V CA -0.471 61.771 62.300 -0.098 0.000 0.880 350 V CB 0.248 31.915 31.823 -0.260 0.000 0.991 350 V HN 0.686 nan 8.190 nan 0.000 0.460 351 N N 2.860 121.547 118.700 -0.023 0.000 2.477 351 N HA 0.337 5.056 4.740 -0.035 0.000 0.284 351 N C 0.163 175.600 175.510 -0.122 0.000 1.182 351 N CA -0.864 52.151 53.050 -0.059 0.000 0.949 351 N CB 1.172 39.654 38.487 -0.009 0.000 1.204 351 N HN 0.487 nan 8.380 nan 0.000 0.526 352 D N 0.016 120.342 120.400 -0.124 0.000 2.312 352 D HA -0.119 4.500 4.640 -0.035 0.000 0.211 352 D C 0.559 176.814 176.300 -0.074 0.000 0.964 352 D CA 1.077 54.993 54.000 -0.140 0.000 0.877 352 D CB -0.160 40.571 40.800 -0.116 0.000 0.924 352 D HN 0.587 nan 8.370 nan 0.000 0.515 353 D N -0.334 120.039 120.400 -0.046 0.000 2.325 353 D HA -0.041 4.578 4.640 -0.035 0.000 0.225 353 D C 0.146 176.435 176.300 -0.018 0.000 1.096 353 D CA -0.018 53.967 54.000 -0.024 0.000 0.844 353 D CB -0.195 40.593 40.800 -0.020 0.000 0.925 353 D HN 0.122 nan 8.370 nan 0.000 0.513 354 Q N 0.275 120.066 119.800 -0.014 0.000 2.306 354 Q HA 0.299 4.618 4.340 -0.035 0.000 0.265 354 Q C -0.992 175.002 176.000 -0.010 0.000 1.022 354 Q CA -0.952 54.852 55.803 0.002 0.000 0.853 354 Q CB 1.593 30.382 28.738 0.084 0.000 1.327 354 Q HN -0.020 nan 8.270 nan 0.000 0.449 355 D N 1.532 121.871 120.400 -0.102 0.000 2.401 355 D HA 0.372 4.991 4.640 -0.035 0.000 0.254 355 D C -0.887 175.313 176.300 -0.166 0.000 1.192 355 D CA 0.556 54.357 54.000 -0.332 0.000 0.885 355 D CB 0.751 41.106 40.800 -0.742 0.000 1.147 355 D HN 0.568 nan 8.370 nan 0.000 0.478 356 A N 2.690 125.565 122.820 0.091 0.000 2.604 356 A HA 0.685 4.984 4.320 -0.035 0.000 0.295 356 A C -1.295 176.612 177.584 0.539 0.000 1.067 356 A CA -0.718 51.471 52.037 0.253 0.000 0.683 356 A CB 1.251 20.367 19.000 0.193 0.000 1.281 356 A HN 0.496 nan 8.150 nan 0.000 0.407 357 I N 0.809 121.596 120.570 0.363 0.000 2.730 357 I HA 0.668 4.817 4.170 -0.035 0.000 0.298 357 I C -1.561 174.502 176.117 -0.090 0.000 1.089 357 I CA -1.197 60.164 61.300 0.102 0.000 1.041 357 I CB 1.825 39.647 38.000 -0.296 0.000 1.235 357 I HN 0.736 nan 8.210 nan 0.000 0.423 358 L N 7.503 128.408 121.223 -0.531 0.000 2.292 358 L HA 0.400 4.719 4.340 -0.035 0.000 0.284 358 L C -0.460 176.421 176.870 0.018 0.000 1.065 358 L CA -0.045 54.357 54.840 -0.731 0.000 0.806 358 L CB 1.115 42.407 42.059 -1.278 0.000 1.175 358 L HN 0.772 nan 8.230 nan 0.000 0.431 359 C N 5.518 124.935 119.300 0.195 0.000 2.423 359 C HA 0.193 4.632 4.460 -0.035 0.000 0.378 359 C C 1.395 176.359 174.990 -0.044 0.000 1.068 359 C CA -0.286 58.787 59.018 0.093 0.000 1.371 359 C CB -1.638 26.110 27.740 0.013 0.000 1.856 359 C HN 0.988 nan 8.230 nan 0.000 0.523 360 E N 2.314 122.487 120.200 -0.045 0.000 2.435 360 E HA -0.021 4.308 4.350 -0.035 0.000 0.195 360 E C 2.118 178.671 176.600 -0.078 0.000 1.029 360 E CA 0.717 57.079 56.400 -0.064 0.000 0.865 360 E CB 0.222 29.894 29.700 -0.047 0.000 0.833 360 E HN 0.913 nan 8.360 nan 0.000 0.510 361 A N 0.507 123.250 122.820 -0.129 0.000 1.930 361 A HA -0.125 4.173 4.320 -0.035 0.000 0.217 361 A C 2.131 179.645 177.584 -0.117 0.000 1.175 361 A CA 1.931 53.880 52.037 -0.147 0.000 0.627 361 A CB 0.087 18.943 19.000 -0.240 0.000 0.815 361 A HN 0.194 nan 8.150 nan 0.000 0.443 362 S N -3.287 112.345 115.700 -0.113 0.000 5.096 362 S HA -0.096 4.353 4.470 -0.035 0.000 0.162 362 S C 1.765 176.344 174.600 -0.036 0.000 1.106 362 S CA 0.745 58.902 58.200 -0.071 0.000 1.330 362 S CB -0.631 62.522 63.200 -0.079 0.000 1.881 362 S HN 1.072 nan 8.310 nan 0.000 0.584 363 C N 3.133 122.422 119.300 -0.019 0.000 2.481 363 C HA 0.360 4.799 4.460 -0.035 0.000 0.275 363 C C 1.017 176.038 174.990 0.052 0.000 1.419 363 C CA 0.811 59.850 59.018 0.035 0.000 1.773 363 C CB -0.992 26.797 27.740 0.082 0.000 1.862 363 C HN 0.655 nan 8.230 nan 0.000 0.530 364 Q N 0.151 119.971 119.800 0.033 0.000 2.494 364 Q HA -0.198 4.121 4.340 -0.035 0.000 0.266 364 Q C -0.357 175.659 176.000 0.027 0.000 1.053 364 Q CA 1.426 57.229 55.803 0.000 0.000 1.029 364 Q CB -1.824 26.921 28.738 0.011 0.000 1.423 364 Q HN 0.815 nan 8.270 nan 0.000 0.516 365 K N -0.449 120.016 120.400 0.108 0.000 2.098 365 K HA 0.416 4.714 4.320 -0.035 0.000 0.261 365 K C 0.024 176.664 176.600 0.066 0.000 0.987 365 K CA -0.499 55.837 56.287 0.082 0.000 0.916 365 K CB 0.573 33.052 32.500 -0.035 0.000 1.039 365 K HN -0.008 nan 8.250 nan 0.000 0.455 366 W N 1.508 122.811 121.300 0.006 0.000 2.313 366 W HA 0.319 4.959 4.660 -0.033 0.000 0.328 366 W C -0.425 175.974 176.519 -0.200 0.000 1.197 366 W CA -0.042 57.313 57.345 0.016 0.000 1.235 366 W CB 0.520 29.924 29.460 -0.093 0.000 1.158 366 W HN 0.333 nan 8.180 nan 0.000 0.578 367 F N 0.786 120.865 119.950 0.215 0.000 2.557 367 F HA 0.227 4.740 4.527 -0.024 0.000 0.316 367 F C -0.005 175.787 175.800 -0.013 0.000 1.141 367 F CA -1.278 56.772 58.000 0.083 0.000 0.922 367 F CB 1.105 40.207 39.000 0.170 0.000 1.194 367 F HN 0.220 nan 8.300 nan 0.000 0.443 368 H N 2.314 121.509 119.070 0.208 0.000 3.001 368 H HA 0.048 4.581 4.556 -0.039 0.000 0.334 368 H C 1.445 176.784 175.328 0.018 0.000 1.034 368 H CA 0.276 56.373 56.048 0.081 0.000 1.420 368 H CB 0.908 30.692 29.762 0.036 0.000 1.405 368 H HN 0.608 nan 8.280 nan 0.000 0.593 369 R N 3.155 123.664 120.500 0.015 0.000 2.096 369 R HA -0.178 4.141 4.340 -0.035 0.000 0.240 369 R C 1.586 177.853 176.300 -0.055 0.000 1.139 369 R CA 1.923 57.941 56.100 -0.136 0.000 0.952 369 R CB -0.204 29.836 30.300 -0.433 0.000 0.854 369 R HN 0.738 nan 8.270 nan 0.000 0.436 370 I N 0.459 121.009 120.570 -0.033 0.000 2.163 370 I HA -0.396 3.753 4.170 -0.035 0.000 0.243 370 I C 2.590 178.732 176.117 0.042 0.000 1.085 370 I CA 1.368 62.658 61.300 -0.016 0.000 1.347 370 I CB -0.360 37.611 38.000 -0.048 0.000 1.044 370 I HN 0.381 nan 8.210 nan 0.000 0.408 371 C N 0.490 119.856 119.300 0.110 0.000 2.413 371 C HA -0.173 4.265 4.460 -0.035 0.000 0.277 371 C C 3.096 178.182 174.990 0.159 0.000 1.265 371 C CA 1.728 60.840 59.018 0.156 0.000 1.752 371 C CB -1.466 26.427 27.740 0.255 0.000 1.998 371 C HN 0.642 nan 8.230 nan 0.000 0.489 372 T N -2.067 112.576 114.554 0.148 0.000 3.035 372 T HA 0.199 4.528 4.350 -0.035 0.000 0.268 372 T C 1.593 176.353 174.700 0.100 0.000 1.109 372 T CA 1.526 63.712 62.100 0.144 0.000 1.119 372 T CB -0.431 68.482 68.868 0.074 0.000 0.900 372 T HN 1.066 nan 8.240 nan 0.000 0.503 373 G N 1.365 110.201 108.800 0.061 0.000 2.143 373 G HA2 -0.293 3.646 3.960 -0.035 0.000 0.248 373 G HA3 -0.293 3.646 3.960 -0.035 0.000 0.248 373 G C -0.050 174.868 174.900 0.030 0.000 0.991 373 G CA 0.307 45.432 45.100 0.042 0.000 0.689 373 G HN 0.791 nan 8.290 nan 0.000 0.522 374 M N 2.537 122.142 119.600 0.008 0.000 2.228 374 M HA 0.445 4.904 4.480 -0.035 0.000 0.351 374 M C 1.373 177.670 176.300 -0.004 0.000 1.233 374 M CA 0.433 55.731 55.300 -0.002 0.000 1.129 374 M CB 0.491 33.054 32.600 -0.061 0.000 1.604 374 M HN 0.512 nan 8.290 nan 0.000 0.457 375 T N 1.110 115.674 114.554 0.017 0.000 2.828 375 T HA 0.184 4.512 4.350 -0.035 0.000 0.290 375 T C 0.732 175.453 174.700 0.035 0.000 1.019 375 T CA -0.436 61.674 62.100 0.017 0.000 1.031 375 T CB 0.749 69.631 68.868 0.024 0.000 1.001 375 T HN 0.807 nan 8.240 nan 0.000 0.531 376 E N 0.639 120.854 120.200 0.025 0.000 2.110 376 E HA -0.115 4.214 4.350 -0.035 0.000 0.193 376 E C 2.261 178.921 176.600 0.101 0.000 0.988 376 E CA 1.605 58.039 56.400 0.057 0.000 0.804 376 E CB -0.409 29.306 29.700 0.025 0.000 0.745 376 E HN 0.761 nan 8.360 nan 0.000 0.458 377 T N 0.939 115.529 114.554 0.061 0.000 2.708 377 T HA -0.171 4.158 4.350 -0.035 0.000 0.266 377 T C 2.052 176.784 174.700 0.053 0.000 1.037 377 T CA 1.275 63.405 62.100 0.050 0.000 1.146 377 T CB -0.282 68.604 68.868 0.031 0.000 0.865 377 T HN 0.270 nan 8.240 nan 0.000 0.435 378 A N 0.534 123.387 122.820 0.056 0.000 1.902 378 A HA -0.111 4.188 4.320 -0.035 0.000 0.217 378 A C 2.101 179.717 177.584 0.053 0.000 1.181 378 A CA 1.604 53.669 52.037 0.047 0.000 0.623 378 A CB -1.045 17.982 19.000 0.046 0.000 0.818 378 A HN 0.589 nan 8.150 nan 0.000 0.443 379 Y N 0.763 121.031 120.300 -0.055 0.000 2.145 379 Y HA -0.091 4.437 4.550 -0.036 0.000 0.286 379 Y C 2.477 178.353 175.900 -0.040 0.000 1.145 379 Y CA 1.649 59.706 58.100 -0.071 0.000 1.148 379 Y CB -0.788 37.631 38.460 -0.068 0.000 0.981 379 Y HN 0.225 nan 8.280 nan 0.000 0.507 380 G N 0.165 108.967 108.800 0.003 0.000 2.418 380 G HA2 -0.281 3.658 3.960 -0.035 0.000 0.217 380 G HA3 -0.281 3.658 3.960 -0.035 0.000 0.217 380 G C 1.602 176.447 174.900 -0.092 0.000 1.158 380 G CA 1.016 46.073 45.100 -0.071 0.000 0.771 380 G HN 0.456 nan 8.290 nan 0.000 0.545 381 L N 0.488 121.681 121.223 -0.049 0.000 1.994 381 L HA 0.062 4.381 4.340 -0.035 0.000 0.208 381 L C 2.754 179.586 176.870 -0.063 0.000 1.071 381 L CA 1.451 56.268 54.840 -0.040 0.000 0.745 381 L CB -0.490 41.562 42.059 -0.012 0.000 0.892 381 L HN 0.205 nan 8.230 nan 0.000 0.431 382 L N -1.132 120.041 121.223 -0.083 0.000 2.042 382 L HA -0.245 4.074 4.340 -0.035 0.000 0.210 382 L C 2.381 179.175 176.870 -0.126 0.000 1.076 382 L CA 1.823 56.611 54.840 -0.086 0.000 0.749 382 L CB -1.117 40.890 42.059 -0.086 0.000 0.893 382 L HN 0.321 nan 8.230 nan 0.000 0.432 383 T N -0.025 114.397 114.554 -0.221 0.000 2.699 383 T HA -0.230 4.099 4.350 -0.035 0.000 0.268 383 T C 1.798 176.431 174.700 -0.112 0.000 1.036 383 T CA 1.587 63.559 62.100 -0.212 0.000 1.147 383 T CB -0.245 68.437 68.868 -0.310 0.000 0.862 383 T HN 0.482 nan 8.240 nan 0.000 0.446 384 A N 0.870 123.636 122.820 -0.089 0.000 2.169 384 A HA 0.072 4.371 4.320 -0.035 0.000 0.212 384 A C 0.993 178.555 177.584 -0.037 0.000 1.153 384 A CA 0.388 52.393 52.037 -0.052 0.000 0.756 384 A CB 0.092 19.068 19.000 -0.041 0.000 0.813 384 A HN 0.259 nan 8.150 nan 0.000 0.471 385 E N 0.546 120.723 120.200 -0.039 0.000 1.936 385 E HA 0.400 4.729 4.350 -0.035 0.000 0.267 385 E C 0.992 177.580 176.600 -0.020 0.000 1.076 385 E CA 0.302 56.689 56.400 -0.023 0.000 0.870 385 E CB 0.835 30.525 29.700 -0.016 0.000 1.093 385 E HN 0.361 nan 8.360 nan 0.000 0.411 386 A N 2.379 125.190 122.820 -0.016 0.000 2.019 386 A HA -0.130 4.169 4.320 -0.035 0.000 0.219 386 A C 1.964 179.542 177.584 -0.009 0.000 1.164 386 A CA 1.259 53.289 52.037 -0.013 0.000 0.644 386 A CB 0.170 19.164 19.000 -0.010 0.000 0.805 386 A HN 0.354 nan 8.150 nan 0.000 0.449 387 S N -0.898 114.797 115.700 -0.008 0.000 2.575 387 S HA 0.484 4.933 4.470 -0.035 0.000 0.215 387 S C 0.736 175.333 174.600 -0.005 0.000 0.966 387 S CA 0.266 58.462 58.200 -0.006 0.000 0.911 387 S CB -0.030 63.167 63.200 -0.006 0.000 0.780 387 S HN 0.714 nan 8.310 nan 0.000 0.514 388 A N 1.792 124.610 122.820 -0.003 0.000 2.303 388 A HA 0.741 5.040 4.320 -0.035 0.000 0.317 388 A C -0.027 177.564 177.584 0.012 0.000 1.149 388 A CA -0.625 51.415 52.037 0.005 0.000 0.822 388 A CB 0.780 19.786 19.000 0.010 0.000 1.131 388 A HN 0.380 nan 8.150 nan 0.000 0.493 389 V N -1.528 118.399 119.914 0.022 0.000 3.040 389 V HA 0.853 4.952 4.120 -0.035 0.000 0.312 389 V C -0.879 175.273 176.094 0.096 0.000 1.115 389 V CA -1.022 61.303 62.300 0.042 0.000 0.998 389 V CB 1.461 33.285 31.823 0.000 0.000 1.042 389 V HN 1.104 nan 8.190 nan 0.000 0.433 390 W N 1.573 122.817 121.300 -0.094 0.000 2.627 390 W HA 0.853 5.490 4.660 -0.039 0.000 0.339 390 W C 0.100 176.542 176.519 -0.128 0.000 1.058 390 W CA -0.276 57.008 57.345 -0.102 0.000 1.223 390 W CB 1.891 31.290 29.460 -0.101 0.000 1.389 390 W HN 1.074 nan 8.180 nan 0.000 0.541 391 G N 3.476 111.622 108.800 -1.091 0.000 2.530 391 G HA2 0.487 4.426 3.960 -0.035 0.000 0.316 391 G HA3 0.487 4.426 3.960 -0.035 0.000 0.316 391 G C -0.464 173.320 174.900 -1.859 0.000 1.298 391 G CA -0.723 43.660 45.100 -1.196 0.000 0.948 391 G HN 1.040 nan 8.290 nan 0.000 0.486 392 C N 1.678 119.942 119.300 -1.727 0.000 2.705 392 C HA 0.314 4.753 4.460 -0.035 0.000 0.382 392 C C 1.453 176.084 174.990 -0.599 0.000 1.322 392 C CA -0.343 57.905 59.018 -1.284 0.000 2.290 392 C CB 0.861 27.922 27.740 -1.132 0.000 2.650 392 C HN 0.699 nan 8.230 nan 0.000 0.695 393 D N 0.749 120.960 120.400 -0.315 0.000 2.123 393 D HA -0.075 4.544 4.640 -0.035 0.000 0.196 393 D C 2.281 178.500 176.300 -0.135 0.000 0.992 393 D CA 2.195 56.098 54.000 -0.162 0.000 0.833 393 D CB -0.592 40.177 40.800 -0.052 0.000 0.954 393 D HN 0.832 nan 8.370 nan 0.000 0.455 394 T N 0.050 114.541 114.554 -0.105 0.000 2.652 394 T HA -0.163 4.166 4.350 -0.035 0.000 0.267 394 T C 2.273 176.916 174.700 -0.096 0.000 1.039 394 T CA 1.242 63.305 62.100 -0.062 0.000 1.153 394 T CB -0.660 68.206 68.868 -0.003 0.000 0.863 394 T HN 0.241 nan 8.240 nan 0.000 0.428 395 C N 1.277 120.487 119.300 -0.151 0.000 2.425 395 C HA 0.023 4.462 4.460 -0.035 0.000 0.277 395 C C 2.840 177.729 174.990 -0.170 0.000 1.280 395 C CA 0.384 59.307 59.018 -0.159 0.000 1.744 395 C CB -1.055 26.561 27.740 -0.206 0.000 1.989 395 C HN 0.479 nan 8.230 nan 0.000 0.491 396 M N 1.128 120.598 119.600 -0.217 0.000 2.132 396 M HA -0.058 4.401 4.480 -0.035 0.000 0.263 396 M C 2.517 178.748 176.300 -0.116 0.000 1.065 396 M CA 1.906 57.096 55.300 -0.182 0.000 1.122 396 M CB -1.686 30.786 32.600 -0.213 0.000 1.365 396 M HN 0.414 nan 8.290 nan 0.000 0.411 397 A N 0.026 122.787 122.820 -0.098 0.000 1.902 397 A HA -0.125 4.174 4.320 -0.035 0.000 0.217 397 A C 1.091 178.641 177.584 -0.055 0.000 1.181 397 A CA 1.203 53.202 52.037 -0.064 0.000 0.623 397 A CB -0.718 18.252 19.000 -0.049 0.000 0.818 397 A HN 0.363 nan 8.150 nan 0.000 0.443 398 D N 0.000 120.364 120.400 -0.060 0.000 6.856 398 D HA 0.000 4.619 4.640 -0.035 0.000 0.175 398 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 398 D CB 0.000 40.770 40.800 -0.049 0.000 0.688 398 D HN 0.000 nan 8.370 nan 0.000 0.683