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 2a07_1_J DATA FIRST_RESID 502 DATA SEQUENCE IVRPPFTYAT LIRQAIMESS DRQLTLNEIY SWFTRTFAYF RRNAATWKNA DATA SEQUENCE VRHNLSLHKC FVRVENVKGA VWTVDEVEYQ KRR 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 502 I HA 0.000 nan 4.170 nan 0.000 0.288 502 I C 0.000 176.127 176.117 0.016 0.000 1.063 502 I CA 0.000 61.314 61.300 0.024 0.000 1.566 502 I CB 0.000 38.025 38.000 0.042 0.000 1.214 503 V N 5.100 124.999 119.914 -0.023 0.000 2.555 503 V HA 0.527 4.648 4.120 0.000 0.000 0.302 503 V C 0.026 175.966 176.094 -0.258 0.000 1.038 503 V CA -0.719 61.515 62.300 -0.111 0.000 0.887 503 V CB 2.087 33.849 31.823 -0.101 0.000 0.991 503 V HN 0.795 nan 8.190 nan 0.000 0.434 504 R N 4.261 124.441 120.500 -0.533 0.000 2.539 504 R HA 0.474 4.814 4.340 0.000 0.000 0.275 504 R C -2.669 173.266 176.300 -0.610 0.000 1.077 504 R CA -1.402 54.095 56.100 -1.006 0.000 1.097 504 R CB 0.195 29.524 30.300 -1.618 0.000 1.018 504 R HN 0.376 nan 8.270 nan 0.000 0.483 505 P HA 0.057 nan 4.420 nan 0.000 0.268 505 P C -2.201 174.866 177.300 -0.389 0.000 1.205 505 P CA -1.137 61.696 63.100 -0.445 0.000 0.771 505 P CB 0.321 31.600 31.700 -0.701 0.000 0.858 506 P HA 0.191 nan 4.420 nan 0.000 0.225 506 P C -1.104 175.614 177.300 -0.971 0.000 1.768 506 P CA 0.286 63.000 63.100 -0.643 0.000 0.943 506 P CB -0.497 30.832 31.700 -0.619 0.000 1.936 507 F N -0.870 119.003 119.950 -0.129 0.000 2.645 507 F HA 0.311 4.838 4.527 0.000 0.000 0.310 507 F C 1.079 176.841 175.800 -0.065 0.000 1.102 507 F CA -0.755 57.208 58.000 -0.062 0.000 0.952 507 F CB 1.387 40.367 39.000 -0.033 0.000 1.326 507 F HN -0.223 nan 8.300 nan 0.000 0.456 508 T N -2.447 112.234 114.554 0.211 0.000 2.788 508 T HA 0.163 4.513 4.350 0.000 0.000 0.287 508 T C 0.736 175.555 174.700 0.198 0.000 1.007 508 T CA -0.068 62.135 62.100 0.171 0.000 1.005 508 T CB 0.582 69.570 68.868 0.200 0.000 1.012 508 T HN 0.541 nan 8.240 nan 0.000 0.530 509 Y N 0.748 121.219 120.300 0.286 0.000 2.224 509 Y HA -0.016 4.534 4.550 0.000 0.000 0.289 509 Y C 2.975 179.058 175.900 0.305 0.000 1.146 509 Y CA 1.694 59.991 58.100 0.328 0.000 1.182 509 Y CB -0.780 37.860 38.460 0.301 0.000 0.983 509 Y HN 0.857 nan 8.280 nan 0.000 0.524 510 A N -0.582 122.522 122.820 0.473 0.000 1.883 510 A HA -0.224 4.096 4.320 0.000 0.000 0.217 510 A C 2.259 180.146 177.584 0.504 0.000 1.186 510 A CA 2.376 54.749 52.037 0.560 0.000 0.624 510 A CB -1.265 17.954 19.000 0.364 0.000 0.822 510 A HN 0.403 nan 8.150 nan 0.000 0.444 511 T N 0.099 114.878 114.554 0.376 0.000 2.746 511 T HA -0.104 4.246 4.350 0.000 0.000 0.267 511 T C 1.758 176.495 174.700 0.062 0.000 1.039 511 T CA 1.495 63.747 62.100 0.254 0.000 1.142 511 T CB -0.299 68.726 68.868 0.262 0.000 0.866 511 T HN 0.193 nan 8.240 nan 0.000 0.444 512 L N 0.645 121.925 121.223 0.095 0.000 2.046 512 L HA 0.069 4.409 4.340 0.000 0.000 0.208 512 L C 2.275 179.034 176.870 -0.185 0.000 1.077 512 L CA 1.349 56.176 54.840 -0.022 0.000 0.747 512 L CB -0.873 41.204 42.059 0.029 0.000 0.896 512 L HN 0.313 nan 8.230 nan 0.000 0.432 513 I N -1.005 119.592 120.570 0.045 0.000 2.226 513 I HA -0.325 3.845 4.170 0.000 0.000 0.245 513 I C 2.715 178.701 176.117 -0.219 0.000 1.100 513 I CA 1.214 62.450 61.300 -0.107 0.000 1.374 513 I CB -0.334 37.441 38.000 -0.375 0.000 1.057 513 I HN 0.271 nan 8.210 nan 0.000 0.413 514 R N 0.867 121.341 120.500 -0.043 0.000 2.081 514 R HA -0.269 4.071 4.340 0.000 0.000 0.235 514 R C 2.345 178.481 176.300 -0.274 0.000 1.131 514 R CA 1.802 57.848 56.100 -0.090 0.000 0.960 514 R CB -0.213 29.905 30.300 -0.303 0.000 0.856 514 R HN 0.226 nan 8.270 nan 0.000 0.436 515 Q N 0.525 120.114 119.800 -0.353 0.000 2.061 515 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 515 Q C 1.924 177.530 176.000 -0.657 0.000 0.984 515 Q CA 2.403 57.961 55.803 -0.408 0.000 0.846 515 Q CB -0.468 28.077 28.738 -0.322 0.000 0.902 515 Q HN 0.455 nan 8.270 nan 0.000 0.421 516 A N 0.281 122.372 122.820 -1.214 0.000 1.873 516 A HA -0.206 4.114 4.320 0.000 0.000 0.218 516 A C 2.187 179.388 177.584 -0.638 0.000 1.193 516 A CA 1.859 52.975 52.037 -1.536 0.000 0.629 516 A CB -0.945 17.226 19.000 -1.381 0.000 0.826 516 A HN 0.496 nan 8.150 nan 0.000 0.447 517 I N -0.805 119.532 120.570 -0.388 0.000 2.226 517 I HA -0.261 3.909 4.170 0.000 0.000 0.245 517 I C 2.528 178.557 176.117 -0.146 0.000 1.100 517 I CA 1.140 62.331 61.300 -0.181 0.000 1.374 517 I CB -0.346 37.612 38.000 -0.070 0.000 1.057 517 I HN 0.268 nan 8.210 nan 0.000 0.413 518 M N 0.085 119.582 119.600 -0.173 0.000 2.279 518 M HA -0.176 4.304 4.480 0.000 0.000 0.264 518 M C 1.931 178.171 176.300 -0.099 0.000 1.062 518 M CA 1.633 56.858 55.300 -0.124 0.000 1.099 518 M CB -1.051 31.465 32.600 -0.140 0.000 1.394 518 M HN 0.295 nan 8.290 nan 0.000 0.426 519 E N 0.363 120.488 120.200 -0.125 0.000 2.435 519 E HA -0.012 4.338 4.350 0.000 0.000 0.195 519 E C 0.605 177.189 176.600 -0.026 0.000 1.029 519 E CA 0.042 56.411 56.400 -0.052 0.000 0.865 519 E CB 0.163 29.863 29.700 0.001 0.000 0.833 519 E HN 0.446 nan 8.360 nan 0.000 0.510 520 S N 0.460 116.130 115.700 -0.049 0.000 2.580 520 S HA 0.053 4.524 4.470 0.000 0.000 0.274 520 S C 1.390 175.985 174.600 -0.008 0.000 1.329 520 S CA -0.149 58.042 58.200 -0.016 0.000 1.036 520 S CB 1.663 64.850 63.200 -0.022 0.000 0.919 520 S HN 0.138 nan 8.310 nan 0.000 0.515 521 S N 0.811 116.513 115.700 0.004 0.000 2.400 521 S HA -0.150 4.320 4.470 0.000 0.000 0.232 521 S C 0.522 175.121 174.600 -0.001 0.000 1.025 521 S CA 1.215 59.417 58.200 0.003 0.000 0.993 521 S CB -0.520 62.685 63.200 0.008 0.000 0.808 521 S HN 0.800 nan 8.310 nan 0.000 0.478 522 D N 0.740 121.139 120.400 -0.002 0.000 2.462 522 D HA 0.256 4.896 4.640 0.000 0.000 0.221 522 D C -0.110 176.187 176.300 -0.005 0.000 1.173 522 D CA -0.173 53.825 54.000 -0.003 0.000 0.831 522 D CB 0.001 40.800 40.800 -0.001 0.000 1.001 522 D HN 0.299 nan 8.370 nan 0.000 0.499 523 R N 1.143 121.637 120.500 -0.011 0.000 3.322 523 R HA -0.219 4.121 4.340 0.000 0.000 0.253 523 R C -0.471 175.830 176.300 0.001 0.000 0.987 523 R CA 0.675 56.767 56.100 -0.014 0.000 0.666 523 R CB -1.781 28.512 30.300 -0.013 0.000 1.072 523 R HN 0.468 nan 8.270 nan 0.000 0.447 524 Q N -0.674 119.128 119.800 0.004 0.000 2.438 524 Q HA 0.715 5.055 4.340 0.000 0.000 0.272 524 Q C -1.376 174.639 176.000 0.025 0.000 0.994 524 Q CA -1.179 54.637 55.803 0.022 0.000 0.887 524 Q CB 1.928 30.671 28.738 0.008 0.000 1.432 524 Q HN 0.125 nan 8.270 nan 0.000 0.392 525 L N 1.518 122.775 121.223 0.055 0.000 2.472 525 L HA 0.586 4.926 4.340 0.000 0.000 0.260 525 L C -0.055 176.879 176.870 0.107 0.000 0.963 525 L CA -0.926 53.951 54.840 0.061 0.000 0.829 525 L CB 2.736 44.820 42.059 0.041 0.000 1.348 525 L HN 0.991 nan 8.230 nan 0.000 0.408 526 T N -1.390 113.209 114.554 0.076 0.000 2.788 526 T HA 0.181 4.531 4.350 0.000 0.000 0.287 526 T C 0.936 175.692 174.700 0.093 0.000 1.007 526 T CA -0.522 61.630 62.100 0.086 0.000 1.005 526 T CB 1.122 70.010 68.868 0.033 0.000 1.012 526 T HN 0.494 nan 8.240 nan 0.000 0.530 527 L N 1.094 122.369 121.223 0.087 0.000 2.012 527 L HA -0.083 4.257 4.340 0.000 0.000 0.210 527 L C 2.421 179.004 176.870 -0.477 0.000 1.073 527 L CA 1.953 56.673 54.840 -0.200 0.000 0.748 527 L CB -1.254 40.675 42.059 -0.217 0.000 0.891 527 L HN 0.879 nan 8.230 nan 0.000 0.431 528 N N -0.620 117.921 118.700 -0.264 0.000 2.223 528 N HA -0.218 4.522 4.740 0.000 0.000 0.185 528 N C 1.672 177.211 175.510 0.049 0.000 1.016 528 N CA 1.392 54.374 53.050 -0.113 0.000 0.863 528 N CB 0.051 38.562 38.487 0.039 0.000 0.983 528 N HN 0.588 nan 8.380 nan 0.000 0.429 529 E N 0.299 120.528 120.200 0.048 0.000 2.150 529 E HA -0.089 4.261 4.350 0.000 0.000 0.193 529 E C 2.024 178.736 176.600 0.188 0.000 0.985 529 E CA 0.618 57.090 56.400 0.120 0.000 0.814 529 E CB 0.119 29.872 29.700 0.088 0.000 0.752 529 E HN 0.435 nan 8.360 nan 0.000 0.466 530 I N 0.202 120.839 120.570 0.112 0.000 2.252 530 I HA -0.271 3.899 4.170 0.000 0.000 0.245 530 I C 1.949 178.362 176.117 0.493 0.000 1.102 530 I CA 1.139 62.569 61.300 0.216 0.000 1.385 530 I CB -0.283 37.725 38.000 0.013 0.000 1.064 530 I HN 0.182 nan 8.210 nan 0.000 0.414 531 Y N 0.544 121.023 120.300 0.297 0.000 2.128 531 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 531 Y C 2.977 179.170 175.900 0.488 0.000 1.154 531 Y CA 0.938 59.296 58.100 0.429 0.000 1.149 531 Y CB -0.344 38.267 38.460 0.251 0.000 0.976 531 Y HN 0.126 nan 8.280 nan 0.000 0.505 532 S N -0.550 115.459 115.700 0.515 0.000 2.383 532 S HA -0.262 4.208 4.470 0.000 0.000 0.229 532 S C 1.447 176.255 174.600 0.347 0.000 1.030 532 S CA 1.524 59.945 58.200 0.369 0.000 1.002 532 S CB -0.672 62.685 63.200 0.261 0.000 0.829 532 S HN 0.632 nan 8.310 nan 0.000 0.467 533 W N 1.260 122.689 121.300 0.215 0.000 2.358 533 W HA -0.094 4.566 4.660 0.000 0.000 0.303 533 W C 1.586 178.154 176.519 0.081 0.000 1.208 533 W CA 1.103 58.514 57.345 0.109 0.000 1.274 533 W CB -0.546 28.964 29.460 0.083 0.000 1.138 533 W HN 0.232 nan 8.180 nan 0.000 0.515 534 F N 0.729 120.843 119.950 0.273 0.000 2.075 534 F HA -0.288 4.239 4.527 0.000 0.000 0.297 534 F C 2.940 178.690 175.800 -0.083 0.000 1.113 534 F CA 2.723 60.686 58.000 -0.061 0.000 1.218 534 F CB -1.126 37.576 39.000 -0.497 0.000 0.984 534 F HN -0.073 nan 8.300 nan 0.000 0.472 535 T N -1.398 113.270 114.554 0.189 0.000 2.821 535 T HA -0.212 4.138 4.350 0.000 0.000 0.267 535 T C 2.075 176.795 174.700 0.034 0.000 1.046 535 T CA 1.172 63.366 62.100 0.156 0.000 1.139 535 T CB -0.504 68.516 68.868 0.255 0.000 0.871 535 T HN 0.268 nan 8.240 nan 0.000 0.454 536 R N 0.899 121.372 120.500 -0.045 0.000 2.115 536 R HA -0.054 4.286 4.340 0.000 0.000 0.226 536 R C 2.015 178.116 176.300 -0.332 0.000 1.100 536 R CA 1.689 57.701 56.100 -0.147 0.000 0.980 536 R CB -0.628 29.591 30.300 -0.135 0.000 0.875 536 R HN 0.446 nan 8.270 nan 0.000 0.445 537 T N -0.233 113.966 114.554 -0.592 0.000 2.937 537 T HA 0.110 4.460 4.350 0.000 0.000 0.260 537 T C -0.084 173.990 174.700 -1.043 0.000 1.051 537 T CA 0.818 62.292 62.100 -1.044 0.000 1.141 537 T CB 0.034 67.780 68.868 -1.871 0.000 0.879 537 T HN 0.054 nan 8.240 nan 0.000 0.459 538 F N -0.724 119.134 119.950 -0.154 0.000 2.556 538 F HA 0.672 5.199 4.527 0.000 0.000 0.314 538 F C 0.965 176.743 175.800 -0.038 0.000 1.106 538 F CA -1.372 56.593 58.000 -0.059 0.000 0.911 538 F CB 1.276 40.285 39.000 0.015 0.000 1.190 538 F HN -0.102 nan 8.300 nan 0.000 0.448 539 A N 1.970 124.863 122.820 0.122 0.000 1.940 539 A HA -0.244 4.076 4.320 0.000 0.000 0.219 539 A C 1.927 179.512 177.584 0.002 0.000 1.176 539 A CA 1.665 53.731 52.037 0.048 0.000 0.631 539 A CB -1.166 17.853 19.000 0.031 0.000 0.814 539 A HN 0.901 nan 8.150 nan 0.000 0.446 540 Y N -0.274 119.903 120.300 -0.205 0.000 2.193 540 Y HA -0.241 4.309 4.550 0.000 0.000 0.285 540 Y C 1.342 176.911 175.900 -0.552 0.000 1.166 540 Y CA 1.862 59.698 58.100 -0.441 0.000 1.181 540 Y CB -0.421 37.597 38.460 -0.736 0.000 0.976 540 Y HN 0.313 nan 8.280 nan 0.000 0.520 541 F N -0.365 119.488 119.950 -0.162 0.000 2.731 541 F HA 0.202 4.729 4.527 0.000 0.000 0.304 541 F C 1.404 177.084 175.800 -0.201 0.000 1.133 541 F CA 0.103 57.759 58.000 -0.574 0.000 1.380 541 F CB -0.031 38.467 39.000 -0.836 0.000 1.079 541 F HN -0.187 nan 8.300 nan 0.000 0.550 542 R N 1.281 121.801 120.500 0.033 0.000 2.480 542 R HA 0.189 4.529 4.340 0.000 0.000 0.277 542 R C 0.138 176.504 176.300 0.110 0.000 1.008 542 R CA -0.047 56.124 56.100 0.117 0.000 1.090 542 R CB 0.108 30.448 30.300 0.067 0.000 1.234 542 R HN 0.163 nan 8.270 nan 0.000 0.549 543 R N -1.718 118.855 120.500 0.123 0.000 2.716 543 R HA 0.174 4.514 4.340 0.000 0.000 0.271 543 R C -1.021 175.373 176.300 0.157 0.000 1.028 543 R CA -0.905 55.248 56.100 0.088 0.000 0.883 543 R CB 0.215 30.507 30.300 -0.013 0.000 1.250 543 R HN 0.071 nan 8.270 nan 0.000 0.465 544 N N -0.232 118.519 118.700 0.084 0.000 2.725 544 N HA -0.260 4.480 4.740 0.000 0.000 0.251 544 N C 0.837 176.390 175.510 0.070 0.000 1.031 544 N CA 0.611 53.700 53.050 0.065 0.000 0.720 544 N CB -0.600 37.913 38.487 0.043 0.000 0.930 544 N HN 0.755 nan 8.380 nan 0.000 0.543 545 A N 0.350 123.139 122.820 -0.052 0.000 1.940 545 A HA -0.058 4.262 4.320 0.000 0.000 0.219 545 A C 2.494 179.687 177.584 -0.652 0.000 1.176 545 A CA 1.994 53.691 52.037 -0.566 0.000 0.631 545 A CB -0.729 18.022 19.000 -0.415 0.000 0.814 545 A HN 0.684 nan 8.150 nan 0.000 0.446 546 A N -1.144 121.477 122.820 -0.331 0.000 1.948 546 A HA -0.138 4.182 4.320 0.000 0.000 0.220 546 A C 2.303 179.745 177.584 -0.237 0.000 1.177 546 A CA 2.491 54.368 52.037 -0.267 0.000 0.636 546 A CB -1.147 17.762 19.000 -0.152 0.000 0.815 546 A HN 0.467 nan 8.150 nan 0.000 0.449 547 T N -0.545 113.918 114.554 -0.151 0.000 2.735 547 T HA -0.114 4.236 4.350 0.000 0.000 0.256 547 T C 1.768 176.469 174.700 0.003 0.000 1.042 547 T CA 1.193 63.269 62.100 -0.040 0.000 1.147 547 T CB -0.409 68.502 68.868 0.073 0.000 0.865 547 T HN 0.916 nan 8.240 nan 0.000 0.421 548 W N 2.144 123.461 121.300 0.029 0.000 2.467 548 W HA 0.123 4.783 4.660 0.000 0.000 0.275 548 W C 1.390 177.822 176.519 -0.145 0.000 1.239 548 W CA 0.421 57.820 57.345 0.089 0.000 1.266 548 W CB -0.604 29.127 29.460 0.451 0.000 1.112 548 W HN 0.237 nan 8.180 nan 0.000 0.576 549 K N 0.797 120.691 120.400 -0.844 0.000 2.148 549 K HA -0.184 4.136 4.320 0.000 0.000 0.204 549 K C 1.925 178.320 176.600 -0.341 0.000 1.050 549 K CA 1.533 57.307 56.287 -0.855 0.000 0.942 549 K CB -0.340 31.364 32.500 -1.325 0.000 0.724 549 K HN -0.012 nan 8.250 nan 0.000 0.446 550 N N 1.459 119.983 118.700 -0.293 0.000 2.142 550 N HA -0.127 4.613 4.740 0.000 0.000 0.186 550 N C 1.579 176.990 175.510 -0.164 0.000 1.023 550 N CA 1.605 54.549 53.050 -0.176 0.000 0.852 550 N CB -0.145 38.250 38.487 -0.153 0.000 0.998 550 N HN 0.147 nan 8.380 nan 0.000 0.424 551 A N 0.223 122.901 122.820 -0.237 0.000 1.902 551 A HA -0.074 4.246 4.320 0.000 0.000 0.217 551 A C 2.517 179.847 177.584 -0.425 0.000 1.181 551 A CA 1.720 53.513 52.037 -0.406 0.000 0.623 551 A CB -0.944 17.544 19.000 -0.854 0.000 0.818 551 A HN 0.168 nan 8.150 nan 0.000 0.443 552 V N 0.055 119.740 119.914 -0.381 0.000 2.295 552 V HA -0.284 3.836 4.120 0.000 0.000 0.246 552 V C 2.670 178.596 176.094 -0.280 0.000 1.049 552 V CA 2.315 64.436 62.300 -0.299 0.000 1.024 552 V CB -0.817 30.873 31.823 -0.222 0.000 0.648 552 V HN 0.537 nan 8.190 nan 0.000 0.447 553 R N -0.716 119.668 120.500 -0.194 0.000 2.081 553 R HA -0.211 4.129 4.340 0.000 0.000 0.235 553 R C 2.331 178.527 176.300 -0.173 0.000 1.131 553 R CA 1.953 57.932 56.100 -0.203 0.000 0.960 553 R CB -0.629 29.622 30.300 -0.082 0.000 0.856 553 R HN 0.700 nan 8.270 nan 0.000 0.436 554 H N 1.035 119.992 119.070 -0.187 0.000 2.319 554 H HA -0.086 4.470 4.556 0.000 0.000 0.299 554 H C 1.621 176.855 175.328 -0.156 0.000 1.092 554 H CA 2.228 58.187 56.048 -0.149 0.000 1.302 554 H CB -0.174 29.508 29.762 -0.134 0.000 1.373 554 H HN 0.132 nan 8.280 nan 0.000 0.497 555 N N -0.359 118.214 118.700 -0.211 0.000 2.120 555 N HA -0.092 4.648 4.740 0.000 0.000 0.188 555 N C 1.934 177.399 175.510 -0.075 0.000 1.024 555 N CA 1.277 54.266 53.050 -0.101 0.000 0.852 555 N CB -0.124 38.456 38.487 0.154 0.000 1.003 555 N HN 0.301 nan 8.380 nan 0.000 0.424 556 L N -0.280 120.731 121.223 -0.353 0.000 2.042 556 L HA -0.170 4.170 4.340 0.000 0.000 0.210 556 L C 2.147 178.890 176.870 -0.211 0.000 1.076 556 L CA 1.015 55.513 54.840 -0.570 0.000 0.749 556 L CB -0.343 40.848 42.059 -1.446 0.000 0.893 556 L HN 0.181 nan 8.230 nan 0.000 0.432 557 S N -0.364 115.223 115.700 -0.187 0.000 2.362 557 S HA -0.113 4.357 4.470 0.000 0.000 0.221 557 S C 1.796 176.356 174.600 -0.066 0.000 1.032 557 S CA 0.811 59.009 58.200 -0.004 0.000 0.973 557 S CB -0.235 62.957 63.200 -0.014 0.000 0.849 557 S HN 0.203 nan 8.310 nan 0.000 0.465 558 L N 2.167 123.215 121.223 -0.292 0.000 2.012 558 L HA -0.066 4.274 4.340 0.000 0.000 0.210 558 L C 0.398 177.095 176.870 -0.288 0.000 1.073 558 L CA 1.698 56.291 54.840 -0.411 0.000 0.748 558 L CB -0.537 41.014 42.059 -0.846 0.000 0.891 558 L HN 0.312 nan 8.230 nan 0.000 0.431 559 H N 0.835 119.933 119.070 0.045 0.000 2.690 559 H HA 0.154 4.710 4.556 0.000 0.000 0.314 559 H C 0.969 176.318 175.328 0.034 0.000 1.069 559 H CA -0.365 55.711 56.048 0.046 0.000 1.436 559 H CB 1.003 30.810 29.762 0.075 0.000 1.462 559 H HN 0.105 nan 8.280 nan 0.000 0.511 560 K N 2.123 122.587 120.400 0.106 0.000 2.280 560 K HA -0.086 4.234 4.320 0.000 0.000 0.202 560 K C 1.940 178.544 176.600 0.008 0.000 1.047 560 K CA 0.856 57.181 56.287 0.063 0.000 0.942 560 K CB -0.506 32.017 32.500 0.037 0.000 0.739 560 K HN 0.666 nan 8.250 nan 0.000 0.457 561 C N -0.176 119.048 119.300 -0.126 0.000 2.437 561 C HA 0.076 4.536 4.460 0.000 0.000 0.283 561 C C 1.146 175.952 174.990 -0.307 0.000 1.424 561 C CA -0.644 58.216 59.018 -0.263 0.000 1.782 561 C CB -1.692 25.814 27.740 -0.391 0.000 1.833 561 C HN 0.078 nan 8.230 nan 0.000 0.532 562 F N 1.530 121.600 119.950 0.200 0.000 2.361 562 F HA 0.569 5.096 4.527 0.000 0.000 0.364 562 F C -0.028 175.986 175.800 0.357 0.000 1.120 562 F CA -0.730 57.425 58.000 0.259 0.000 1.102 562 F CB 1.109 40.226 39.000 0.194 0.000 1.183 562 F HN -0.172 nan 8.300 nan 0.000 0.476 563 V N 4.247 124.425 119.914 0.440 0.000 2.417 563 V HA 0.383 4.503 4.120 0.000 0.000 0.291 563 V C 0.040 176.147 176.094 0.023 0.000 1.024 563 V CA -1.038 61.396 62.300 0.224 0.000 0.861 563 V CB 1.599 33.481 31.823 0.097 0.000 0.985 563 V HN 0.675 nan 8.190 nan 0.000 0.436 564 R N 3.697 123.999 120.500 -0.330 0.000 2.347 564 R HA 0.505 4.845 4.340 0.000 0.000 0.304 564 R C -1.243 174.809 176.300 -0.412 0.000 1.072 564 R CA -0.173 55.417 56.100 -0.849 0.000 0.980 564 R CB 0.961 30.594 30.300 -1.111 0.000 0.986 564 R HN 0.542 nan 8.270 nan 0.000 0.448 565 V N 5.047 124.743 119.914 -0.363 0.000 2.326 565 V HA 0.169 4.289 4.120 0.000 0.000 0.281 565 V C -0.014 175.959 176.094 -0.202 0.000 1.015 565 V CA -0.676 61.500 62.300 -0.206 0.000 0.823 565 V CB 1.172 32.919 31.823 -0.128 0.000 1.009 565 V HN 0.830 nan 8.190 nan 0.000 0.436 566 E N 4.309 124.408 120.200 -0.168 0.000 2.373 566 E HA 0.310 4.660 4.350 0.000 0.000 0.267 566 E C -0.182 176.361 176.600 -0.096 0.000 1.032 566 E CA -0.063 56.255 56.400 -0.136 0.000 0.889 566 E CB 0.759 30.393 29.700 -0.110 0.000 0.984 566 E HN 0.918 nan 8.360 nan 0.000 0.425 567 N N 0.476 119.127 118.700 -0.081 0.000 3.157 567 N HA 0.102 4.842 4.740 0.000 0.000 0.291 567 N C 0.529 176.012 175.510 -0.045 0.000 1.515 567 N CA -0.149 52.867 53.050 -0.057 0.000 0.807 567 N CB 0.377 38.833 38.487 -0.053 0.000 1.672 567 N HN 0.171 nan 8.380 nan 0.000 0.592 568 V N -2.840 117.054 119.914 -0.034 0.000 2.324 568 V HA -0.083 4.037 4.120 0.000 0.000 0.250 568 V C 1.087 177.166 176.094 -0.025 0.000 1.060 568 V CA 1.402 63.687 62.300 -0.026 0.000 1.042 568 V CB -0.732 31.079 31.823 -0.020 0.000 0.650 568 V HN 0.563 nan 8.190 nan 0.000 0.450 569 K N 1.057 121.442 120.400 -0.025 0.000 2.446 569 K HA 0.456 4.776 4.320 0.000 0.000 0.203 569 K C 0.813 177.398 176.600 -0.026 0.000 1.027 569 K CA 0.743 57.018 56.287 -0.020 0.000 1.166 569 K CB 0.257 32.749 32.500 -0.014 0.000 0.869 569 K HN 0.817 nan 8.250 nan 0.000 0.504 570 G N 0.293 109.070 108.800 -0.038 0.000 2.055 570 G HA2 0.165 4.125 3.960 0.000 0.000 0.160 570 G HA3 0.165 4.125 3.960 0.000 0.000 0.160 570 G C -1.410 173.441 174.900 -0.080 0.000 1.087 570 G CA -0.225 44.846 45.100 -0.048 0.000 1.269 570 G HN 0.398 nan 8.290 nan 0.000 0.461 571 A N -1.183 121.577 122.820 -0.101 0.000 2.589 571 A HA 0.913 5.233 4.320 0.000 0.000 0.296 571 A C -0.550 176.917 177.584 -0.195 0.000 1.062 571 A CA 0.337 52.267 52.037 -0.179 0.000 0.686 571 A CB 1.369 20.214 19.000 -0.257 0.000 1.282 571 A HN 2.260 nan 8.150 nan 0.000 0.404 572 V N -2.497 117.273 119.914 -0.240 0.000 2.960 572 V HA 0.903 5.023 4.120 0.000 0.000 0.315 572 V C -0.972 174.941 176.094 -0.300 0.000 1.087 572 V CA -1.179 61.022 62.300 -0.165 0.000 0.982 572 V CB 1.512 33.296 31.823 -0.065 0.000 1.039 572 V HN 0.900 nan 8.190 nan 0.000 0.437 573 W N 1.222 122.504 121.300 -0.031 0.000 2.496 573 W HA 0.756 5.416 4.660 0.000 0.000 0.327 573 W C 0.457 176.983 176.519 0.011 0.000 1.086 573 W CA 0.155 57.495 57.345 -0.009 0.000 1.222 573 W CB 2.092 31.524 29.460 -0.047 0.000 1.304 573 W HN 0.996 nan 8.180 nan 0.000 0.547 574 T N -1.367 113.348 114.554 0.269 0.000 2.887 574 T HA 0.783 5.133 4.350 0.000 0.000 0.292 574 T C -1.318 173.537 174.700 0.259 0.000 1.087 574 T CA -0.948 61.261 62.100 0.182 0.000 1.009 574 T CB 1.435 70.353 68.868 0.084 0.000 1.203 574 T HN 0.109 nan 8.240 nan 0.000 0.518 575 V N 1.802 121.813 119.914 0.162 0.000 2.448 575 V HA 0.429 4.549 4.120 0.000 0.000 0.295 575 V C -0.531 175.589 176.094 0.042 0.000 1.025 575 V CA -0.728 61.649 62.300 0.128 0.000 0.859 575 V CB 1.473 33.334 31.823 0.064 0.000 0.988 575 V HN 1.039 nan 8.190 nan 0.000 0.431 576 D N 3.448 123.858 120.400 0.017 0.000 2.453 576 D HA 0.111 4.751 4.640 0.000 0.000 0.223 576 D C 1.059 177.367 176.300 0.012 0.000 1.183 576 D CA -0.153 53.853 54.000 0.011 0.000 0.933 576 D CB 1.318 42.122 40.800 0.008 0.000 1.038 576 D HN 0.650 nan 8.370 nan 0.000 0.513 577 E N 2.388 122.599 120.200 0.017 0.000 2.097 577 E HA -0.180 4.170 4.350 0.000 0.000 0.196 577 E C 1.699 178.344 176.600 0.075 0.000 1.000 577 E CA 1.301 57.728 56.400 0.046 0.000 0.804 577 E CB -0.106 29.605 29.700 0.018 0.000 0.740 577 E HN 0.356 nan 8.360 nan 0.000 0.454 578 V N 0.528 120.464 119.914 0.037 0.000 2.332 578 V HA -0.245 3.875 4.120 0.000 0.000 0.248 578 V C 2.374 178.477 176.094 0.015 0.000 1.055 578 V CA 2.176 64.490 62.300 0.024 0.000 1.038 578 V CB -0.642 31.188 31.823 0.011 0.000 0.651 578 V HN 0.262 nan 8.190 nan 0.000 0.450 579 E N -0.480 119.726 120.200 0.010 0.000 2.047 579 E HA -0.226 4.124 4.350 0.000 0.000 0.191 579 E C 2.041 178.620 176.600 -0.035 0.000 0.987 579 E CA 1.452 57.842 56.400 -0.017 0.000 0.799 579 E CB -0.533 29.152 29.700 -0.025 0.000 0.752 579 E HN 0.668 nan 8.360 nan 0.000 0.449 580 Y N 1.009 121.227 120.300 -0.136 0.000 2.151 580 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 580 Y C 1.954 177.795 175.900 -0.097 0.000 1.166 580 Y CA 1.972 59.976 58.100 -0.161 0.000 1.163 580 Y CB -0.063 38.303 38.460 -0.156 0.000 0.974 580 Y HN 0.082 nan 8.280 nan 0.000 0.511 581 Q N 1.068 120.849 119.800 -0.031 0.000 2.224 581 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 581 Q C 0.321 176.243 176.000 -0.130 0.000 0.970 581 Q CA 1.116 56.871 55.803 -0.080 0.000 0.865 581 Q CB -0.287 28.461 28.738 0.017 0.000 0.922 581 Q HN 0.472 nan 8.270 nan 0.000 0.445 582 K N 0.912 121.244 120.400 -0.114 0.000 2.326 582 K HA 0.110 4.430 4.320 0.000 0.000 0.275 582 K C 0.471 176.990 176.600 -0.135 0.000 1.018 582 K CA -0.356 55.874 56.287 -0.096 0.000 0.962 582 K CB 0.862 33.324 32.500 -0.063 0.000 0.953 582 K HN -0.087 nan 8.250 nan 0.000 0.475 583 R N 0.132 120.571 120.500 -0.101 0.000 3.603 583 R HA -0.146 4.194 4.340 0.000 0.000 0.479 583 R C -0.241 175.984 176.300 -0.125 0.000 0.745 583 R CA 1.283 57.323 56.100 -0.099 0.000 1.476 583 R CB -1.218 29.020 30.300 -0.103 0.000 2.147 583 R HN 0.681 nan 8.270 nan 0.000 0.447 584 R N 0.000 120.401 120.500 -0.165 0.000 2.786 584 R HA 0.000 4.340 4.340 0.000 0.000 0.208 584 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 584 R CB 0.000 30.111 30.300 -0.316 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535