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 2as5_1_G 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 0.000 176.147 176.117 0.050 0.000 1.063 502 I CA 0.000 61.342 61.300 0.070 0.000 1.566 502 I CB 0.000 38.017 38.000 0.029 0.000 1.214 503 V N 1.252 121.180 119.914 0.024 0.000 2.612 503 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 503 V C -0.059 175.891 176.094 -0.239 0.000 1.059 503 V CA -0.764 61.495 62.300 -0.068 0.000 0.886 503 V CB 2.124 33.919 31.823 -0.048 0.000 1.007 503 V HN 0.186 nan 8.190 nan 0.000 0.426 504 R N 5.944 126.215 120.500 -0.381 0.000 2.345 504 R HA 0.319 4.659 4.340 -0.000 0.000 0.331 504 R C -2.478 173.490 176.300 -0.554 0.000 1.067 504 R CA -1.207 54.426 56.100 -0.779 0.000 0.962 504 R CB 0.048 29.995 30.300 -0.587 0.000 0.987 504 R HN 0.452 nan 8.270 nan 0.000 0.451 505 P HA -0.064 nan 4.420 nan 0.000 0.259 505 P C -2.275 174.928 177.300 -0.162 0.000 1.163 505 P CA -0.538 62.342 63.100 -0.367 0.000 0.760 505 P CB 0.400 31.582 31.700 -0.864 0.000 0.762 506 P HA 0.075 nan 4.420 nan 0.000 0.261 506 P C -0.943 175.984 177.300 -0.622 0.000 1.650 506 P CA 0.412 63.288 63.100 -0.372 0.000 0.846 506 P CB -0.376 31.074 31.700 -0.417 0.000 1.758 507 F N -0.463 119.383 119.950 -0.173 0.000 2.588 507 F HA 0.350 4.877 4.527 -0.000 0.000 0.314 507 F C 1.255 176.995 175.800 -0.100 0.000 1.069 507 F CA -0.758 57.184 58.000 -0.096 0.000 0.931 507 F CB 1.097 40.056 39.000 -0.069 0.000 1.260 507 F HN -0.270 nan 8.300 nan 0.000 0.465 508 T N -2.289 112.370 114.554 0.176 0.000 2.828 508 T HA 0.187 4.537 4.350 -0.000 0.000 0.290 508 T C 0.786 175.608 174.700 0.204 0.000 1.019 508 T CA -0.113 62.080 62.100 0.155 0.000 1.031 508 T CB 0.581 69.573 68.868 0.207 0.000 1.001 508 T HN 0.517 nan 8.240 nan 0.000 0.531 509 Y N 0.870 121.364 120.300 0.323 0.000 2.145 509 Y HA 0.005 4.555 4.550 -0.000 0.000 0.286 509 Y C 3.024 179.143 175.900 0.366 0.000 1.145 509 Y CA 1.651 59.978 58.100 0.379 0.000 1.148 509 Y CB -0.930 37.737 38.460 0.344 0.000 0.981 509 Y HN 0.856 nan 8.280 nan 0.000 0.507 510 A N -0.134 123.015 122.820 0.547 0.000 1.873 510 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 510 A C 2.258 180.111 177.584 0.447 0.000 1.193 510 A CA 2.623 55.004 52.037 0.575 0.000 0.629 510 A CB -1.420 17.839 19.000 0.432 0.000 0.826 510 A HN 0.446 nan 8.150 nan 0.000 0.447 511 T N 0.532 115.309 114.554 0.373 0.000 2.665 511 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 511 T C 1.784 176.564 174.700 0.133 0.000 1.035 511 T CA 1.812 64.090 62.100 0.296 0.000 1.151 511 T CB -0.471 68.606 68.868 0.349 0.000 0.862 511 T HN 0.402 nan 8.240 nan 0.000 0.438 512 L N -0.104 121.196 121.223 0.128 0.000 2.156 512 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 512 L C 2.449 179.222 176.870 -0.162 0.000 1.095 512 L CA 0.791 55.599 54.840 -0.054 0.000 0.770 512 L CB -0.523 41.484 42.059 -0.087 0.000 0.914 512 L HN 0.236 nan 8.230 nan 0.000 0.439 513 I N -0.417 120.218 120.570 0.108 0.000 2.315 513 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 513 I C 2.857 178.844 176.117 -0.216 0.000 1.117 513 I CA 0.884 62.165 61.300 -0.031 0.000 1.404 513 I CB -0.324 37.528 38.000 -0.246 0.000 1.071 513 I HN 0.277 nan 8.210 nan 0.000 0.419 514 R N 0.981 121.460 120.500 -0.036 0.000 2.115 514 R HA -0.178 4.162 4.340 -0.000 0.000 0.230 514 R C 2.029 178.177 176.300 -0.252 0.000 1.111 514 R CA 1.529 57.579 56.100 -0.084 0.000 0.976 514 R CB -0.287 29.785 30.300 -0.380 0.000 0.870 514 R HN 0.480 nan 8.270 nan 0.000 0.445 515 Q N -0.536 119.058 119.800 -0.342 0.000 2.062 515 Q HA -0.027 4.313 4.340 -0.000 0.000 0.196 515 Q C 1.953 177.517 176.000 -0.726 0.000 0.967 515 Q CA 1.286 56.831 55.803 -0.428 0.000 0.832 515 Q CB -0.018 28.509 28.738 -0.352 0.000 0.899 515 Q HN 0.373 nan 8.270 nan 0.000 0.442 516 A N 1.001 123.052 122.820 -1.282 0.000 1.892 516 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 516 A C 1.973 179.158 177.584 -0.665 0.000 1.188 516 A CA 1.386 52.464 52.037 -1.599 0.000 0.631 516 A CB -0.742 17.428 19.000 -1.384 0.000 0.822 516 A HN 0.438 nan 8.150 nan 0.000 0.447 517 I N -0.959 119.363 120.570 -0.413 0.000 2.090 517 I HA -0.235 3.935 4.170 -0.000 0.000 0.236 517 I C 1.994 178.018 176.117 -0.156 0.000 1.064 517 I CA 1.369 62.549 61.300 -0.200 0.000 1.324 517 I CB -0.259 37.683 38.000 -0.096 0.000 1.044 517 I HN 0.274 nan 8.210 nan 0.000 0.399 518 M N 0.391 119.896 119.600 -0.158 0.000 2.843 518 M HA -0.095 4.385 4.480 -0.000 0.000 0.201 518 M C 1.057 177.293 176.300 -0.106 0.000 1.148 518 M CA 0.940 56.176 55.300 -0.107 0.000 1.054 518 M CB -0.333 32.210 32.600 -0.095 0.000 1.810 518 M HN 0.289 nan 8.290 nan 0.000 0.464 519 E N -0.784 119.339 120.200 -0.128 0.000 2.653 519 E HA 0.043 4.393 4.350 -0.000 0.000 0.218 519 E C 0.078 176.653 176.600 -0.041 0.000 0.911 519 E CA -0.078 56.273 56.400 -0.081 0.000 1.355 519 E CB 0.745 30.380 29.700 -0.109 0.000 1.314 519 E HN 0.397 nan 8.360 nan 0.000 0.686 520 S N -0.318 115.349 115.700 -0.056 0.000 2.592 520 S HA 0.190 4.659 4.470 -0.000 0.000 0.271 520 S C 1.172 175.770 174.600 -0.004 0.000 1.326 520 S CA -0.136 58.055 58.200 -0.015 0.000 1.024 520 S CB 1.706 64.895 63.200 -0.019 0.000 0.921 520 S HN 0.063 nan 8.310 nan 0.000 0.527 521 S N 1.073 116.779 115.700 0.010 0.000 2.389 521 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 521 S C 0.777 175.379 174.600 0.004 0.000 1.052 521 S CA 1.732 59.937 58.200 0.009 0.000 1.053 521 S CB -0.420 62.788 63.200 0.014 0.000 0.886 521 S HN 0.828 nan 8.310 nan 0.000 0.456 522 D N -0.359 120.043 120.400 0.003 0.000 2.501 522 D HA 0.207 4.847 4.640 -0.000 0.000 0.224 522 D C -0.090 176.210 176.300 0.001 0.000 1.202 522 D CA -0.073 53.928 54.000 0.002 0.000 0.829 522 D CB 0.339 41.141 40.800 0.003 0.000 1.023 522 D HN 0.176 nan 8.370 nan 0.000 0.499 523 R N 1.141 121.638 120.500 -0.005 0.000 3.641 523 R HA -0.202 4.138 4.340 -0.000 0.000 0.286 523 R C -0.131 176.173 176.300 0.006 0.000 1.153 523 R CA 0.737 56.832 56.100 -0.008 0.000 0.775 523 R CB -1.938 28.360 30.300 -0.002 0.000 1.215 523 R HN 0.491 nan 8.270 nan 0.000 0.474 524 Q N -0.444 119.361 119.800 0.008 0.000 2.352 524 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 524 Q C -1.474 174.542 176.000 0.027 0.000 1.006 524 Q CA -1.068 54.751 55.803 0.026 0.000 0.880 524 Q CB 1.896 30.644 28.738 0.016 0.000 1.392 524 Q HN 0.133 nan 8.270 nan 0.000 0.401 525 L N 1.588 122.844 121.223 0.056 0.000 2.434 525 L HA 0.605 4.945 4.340 -0.000 0.000 0.260 525 L C -0.045 176.887 176.870 0.102 0.000 0.983 525 L CA -0.949 53.926 54.840 0.058 0.000 0.820 525 L CB 2.668 44.748 42.059 0.034 0.000 1.361 525 L HN 0.928 nan 8.230 nan 0.000 0.410 526 T N -1.254 113.340 114.554 0.067 0.000 2.899 526 T HA 0.188 4.538 4.350 -0.000 0.000 0.295 526 T C 0.978 175.714 174.700 0.060 0.000 1.033 526 T CA -0.604 61.539 62.100 0.072 0.000 1.084 526 T CB 1.171 70.055 68.868 0.026 0.000 0.979 526 T HN 0.505 nan 8.240 nan 0.000 0.532 527 L N 1.836 123.101 121.223 0.071 0.000 2.051 527 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 527 L C 2.258 178.840 176.870 -0.479 0.000 1.076 527 L CA 2.039 56.746 54.840 -0.221 0.000 0.758 527 L CB -1.434 40.499 42.059 -0.210 0.000 0.890 527 L HN 0.848 nan 8.230 nan 0.000 0.433 528 N N -0.130 118.438 118.700 -0.219 0.000 2.120 528 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 528 N C 1.753 177.289 175.510 0.042 0.000 1.024 528 N CA 1.733 54.743 53.050 -0.067 0.000 0.852 528 N CB -0.085 38.438 38.487 0.060 0.000 1.003 528 N HN 0.570 nan 8.380 nan 0.000 0.424 529 E N -0.182 120.041 120.200 0.039 0.000 2.110 529 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 529 E C 1.985 178.688 176.600 0.171 0.000 0.988 529 E CA 0.814 57.280 56.400 0.110 0.000 0.804 529 E CB -0.074 29.675 29.700 0.082 0.000 0.745 529 E HN 0.457 nan 8.360 nan 0.000 0.458 530 I N 0.393 121.011 120.570 0.079 0.000 2.226 530 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 530 I C 2.079 178.463 176.117 0.446 0.000 1.100 530 I CA 1.342 62.749 61.300 0.179 0.000 1.374 530 I CB -0.413 37.555 38.000 -0.052 0.000 1.057 530 I HN 0.193 nan 8.210 nan 0.000 0.413 531 Y N 0.683 121.118 120.300 0.225 0.000 2.097 531 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 531 Y C 2.980 179.118 175.900 0.397 0.000 1.152 531 Y CA 0.972 59.249 58.100 0.295 0.000 1.136 531 Y CB -0.352 38.191 38.460 0.139 0.000 0.975 531 Y HN 0.105 nan 8.280 nan 0.000 0.498 532 S N -0.795 115.184 115.700 0.465 0.000 2.440 532 S HA -0.243 4.227 4.470 -0.000 0.000 0.238 532 S C 1.337 176.130 174.600 0.323 0.000 1.010 532 S CA 1.349 59.748 58.200 0.331 0.000 0.972 532 S CB -0.492 62.852 63.200 0.241 0.000 0.774 532 S HN 0.589 nan 8.310 nan 0.000 0.501 533 W N 0.902 122.347 121.300 0.242 0.000 2.443 533 W HA 0.100 4.761 4.660 0.000 0.000 0.296 533 W C 1.441 178.054 176.519 0.156 0.000 1.202 533 W CA 0.635 58.072 57.345 0.154 0.000 1.312 533 W CB -0.471 29.062 29.460 0.122 0.000 1.120 533 W HN 0.236 nan 8.180 nan 0.000 0.536 534 F N 0.126 120.189 119.950 0.189 0.000 2.171 534 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 534 F C 2.491 178.251 175.800 -0.066 0.000 1.090 534 F CA 1.866 59.813 58.000 -0.088 0.000 1.293 534 F CB -0.909 37.727 39.000 -0.606 0.000 1.013 534 F HN -0.295 nan 8.300 nan 0.000 0.486 535 T N 0.014 114.680 114.554 0.188 0.000 2.737 535 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 535 T C 1.780 176.498 174.700 0.030 0.000 1.038 535 T CA 1.560 63.752 62.100 0.153 0.000 1.144 535 T CB -0.304 68.715 68.868 0.252 0.000 0.866 535 T HN 0.339 nan 8.240 nan 0.000 0.434 536 R N 0.448 120.908 120.500 -0.066 0.000 2.317 536 R HA 0.228 4.568 4.340 -0.000 0.000 0.208 536 R C 1.470 177.558 176.300 -0.354 0.000 0.914 536 R CA 0.548 56.555 56.100 -0.155 0.000 1.060 536 R CB -0.139 30.091 30.300 -0.115 0.000 1.015 536 R HN 0.104 nan 8.270 nan 0.000 0.498 537 T N -0.228 113.985 114.554 -0.568 0.000 3.046 537 T HA 0.257 4.607 4.350 -0.000 0.000 0.242 537 T C -0.398 173.700 174.700 -1.004 0.000 1.018 537 T CA 0.509 61.999 62.100 -1.016 0.000 1.131 537 T CB 0.093 67.818 68.868 -1.905 0.000 0.904 537 T HN 0.079 nan 8.240 nan 0.000 0.459 538 F N -0.112 119.705 119.950 -0.223 0.000 2.529 538 F HA 0.655 5.182 4.527 -0.000 0.000 0.320 538 F C 0.925 176.652 175.800 -0.121 0.000 1.118 538 F CA -1.303 56.599 58.000 -0.164 0.000 0.915 538 F CB 1.392 40.266 39.000 -0.209 0.000 1.161 538 F HN -0.049 nan 8.300 nan 0.000 0.445 539 A N 2.019 124.880 122.820 0.069 0.000 2.172 539 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 539 A C 1.645 179.226 177.584 -0.006 0.000 1.154 539 A CA 1.085 53.136 52.037 0.022 0.000 0.701 539 A CB -1.026 17.980 19.000 0.010 0.000 0.789 539 A HN 0.898 nan 8.150 nan 0.000 0.465 540 Y N -1.160 119.005 120.300 -0.225 0.000 2.516 540 Y HA 0.040 4.590 4.550 -0.000 0.000 0.291 540 Y C 1.013 176.637 175.900 -0.461 0.000 1.131 540 Y CA 0.996 58.863 58.100 -0.387 0.000 1.281 540 Y CB -0.122 37.963 38.460 -0.626 0.000 1.013 540 Y HN 0.303 nan 8.280 nan 0.000 0.554 541 F N -0.318 119.533 119.950 -0.164 0.000 2.641 541 F HA 0.284 4.811 4.527 -0.000 0.000 0.302 541 F C 1.149 176.815 175.800 -0.222 0.000 1.098 541 F CA -0.162 57.487 58.000 -0.586 0.000 1.318 541 F CB 0.207 38.717 39.000 -0.815 0.000 1.035 541 F HN -0.246 nan 8.300 nan 0.000 0.551 542 R N 2.176 122.708 120.500 0.054 0.000 3.351 542 R HA 0.229 4.569 4.340 -0.000 0.000 0.296 542 R C -0.190 176.171 176.300 0.102 0.000 1.427 542 R CA -0.028 56.143 56.100 0.117 0.000 1.257 542 R CB -0.014 30.325 30.300 0.064 0.000 1.378 542 R HN 0.237 nan 8.270 nan 0.000 0.610 543 R N -1.331 119.264 120.500 0.158 0.000 2.825 543 R HA 0.066 4.406 4.340 -0.000 0.000 0.274 543 R C -1.075 175.351 176.300 0.210 0.000 1.026 543 R CA -0.866 55.302 56.100 0.113 0.000 0.867 543 R CB 0.190 30.487 30.300 -0.006 0.000 1.268 543 R HN 0.023 nan 8.270 nan 0.000 0.491 544 N N -0.619 118.158 118.700 0.129 0.000 2.725 544 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 544 N C 0.961 176.547 175.510 0.127 0.000 1.103 544 N CA 1.188 54.310 53.050 0.121 0.000 0.707 544 N CB -1.120 37.432 38.487 0.108 0.000 1.043 544 N HN 0.757 nan 8.380 nan 0.000 0.553 545 A N 0.599 123.430 122.820 0.017 0.000 1.884 545 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 545 A C 2.448 179.602 177.584 -0.718 0.000 1.197 545 A CA 2.996 54.676 52.037 -0.596 0.000 0.637 545 A CB -0.929 17.823 19.000 -0.413 0.000 0.827 545 A HN 0.717 nan 8.150 nan 0.000 0.450 546 A N -1.437 121.163 122.820 -0.367 0.000 1.954 546 A HA -0.244 4.075 4.320 -0.000 0.000 0.222 546 A C 2.320 179.741 177.584 -0.273 0.000 1.199 546 A CA 2.843 54.705 52.037 -0.292 0.000 0.657 546 A CB -1.439 17.463 19.000 -0.162 0.000 0.823 546 A HN 0.512 nan 8.150 nan 0.000 0.463 547 T N -0.656 113.790 114.554 -0.179 0.000 2.732 547 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 547 T C 1.770 176.445 174.700 -0.043 0.000 1.040 547 T CA 1.297 63.361 62.100 -0.059 0.000 1.145 547 T CB -0.393 68.526 68.868 0.085 0.000 0.866 547 T HN 0.911 nan 8.240 nan 0.000 0.427 548 W N 2.015 123.319 121.300 0.007 0.000 2.418 548 W HA 0.137 4.797 4.660 -0.000 0.000 0.292 548 W C 1.580 177.957 176.519 -0.236 0.000 1.213 548 W CA 0.438 57.782 57.345 -0.002 0.000 1.283 548 W CB -0.898 28.772 29.460 0.349 0.000 1.119 548 W HN 0.214 nan 8.180 nan 0.000 0.542 549 K N 0.853 120.706 120.400 -0.912 0.000 2.152 549 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 549 K C 1.948 178.328 176.600 -0.366 0.000 1.048 549 K CA 1.910 57.684 56.287 -0.854 0.000 0.933 549 K CB -0.343 31.422 32.500 -1.225 0.000 0.721 549 K HN 0.031 nan 8.250 nan 0.000 0.447 550 N N 1.069 119.578 118.700 -0.318 0.000 2.171 550 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 550 N C 1.563 176.958 175.510 -0.191 0.000 1.021 550 N CA 1.595 54.528 53.050 -0.197 0.000 0.854 550 N CB -0.179 38.207 38.487 -0.168 0.000 0.994 550 N HN 0.141 nan 8.380 nan 0.000 0.426 551 A N 0.294 122.949 122.820 -0.276 0.000 1.908 551 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 551 A C 2.513 179.858 177.584 -0.399 0.000 1.181 551 A CA 1.768 53.552 52.037 -0.421 0.000 0.627 551 A CB -0.950 17.505 19.000 -0.908 0.000 0.818 551 A HN 0.182 nan 8.150 nan 0.000 0.445 552 V N -0.093 119.592 119.914 -0.381 0.000 2.307 552 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 552 V C 2.621 178.556 176.094 -0.265 0.000 1.045 552 V CA 2.209 64.338 62.300 -0.285 0.000 1.024 552 V CB -0.773 30.888 31.823 -0.270 0.000 0.651 552 V HN 0.541 nan 8.190 nan 0.000 0.449 553 R N -0.761 119.624 120.500 -0.193 0.000 2.127 553 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 553 R C 2.286 178.507 176.300 -0.130 0.000 1.134 553 R CA 1.976 57.969 56.100 -0.178 0.000 0.975 553 R CB -0.500 29.759 30.300 -0.068 0.000 0.865 553 R HN 0.672 nan 8.270 nan 0.000 0.447 554 H N 0.668 119.629 119.070 -0.182 0.000 2.363 554 H HA 0.051 4.607 4.556 -0.000 0.000 0.301 554 H C 1.812 177.042 175.328 -0.163 0.000 1.074 554 H CA 1.413 57.375 56.048 -0.144 0.000 1.354 554 H CB 0.017 29.702 29.762 -0.128 0.000 1.397 554 H HN 0.137 nan 8.280 nan 0.000 0.516 555 N N 0.108 118.734 118.700 -0.122 0.000 2.142 555 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 555 N C 1.938 177.396 175.510 -0.087 0.000 1.023 555 N CA 1.139 54.127 53.050 -0.103 0.000 0.852 555 N CB -0.039 38.549 38.487 0.168 0.000 0.998 555 N HN 0.356 nan 8.380 nan 0.000 0.424 556 L N 0.745 121.782 121.223 -0.310 0.000 2.187 556 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 556 L C 2.144 178.858 176.870 -0.260 0.000 1.100 556 L CA 0.899 55.389 54.840 -0.584 0.000 0.765 556 L CB -0.139 41.047 42.059 -1.456 0.000 0.904 556 L HN 0.138 nan 8.230 nan 0.000 0.437 557 S N -0.524 115.086 115.700 -0.149 0.000 2.371 557 S HA -0.072 4.398 4.470 -0.000 0.000 0.219 557 S C 1.695 176.287 174.600 -0.013 0.000 1.040 557 S CA 0.324 58.553 58.200 0.047 0.000 0.958 557 S CB -0.154 63.061 63.200 0.025 0.000 0.860 557 S HN 0.211 nan 8.310 nan 0.000 0.487 558 L N 2.462 123.547 121.223 -0.230 0.000 2.042 558 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 558 L C 0.264 177.051 176.870 -0.138 0.000 1.076 558 L CA 1.655 56.322 54.840 -0.288 0.000 0.749 558 L CB -0.543 41.151 42.059 -0.609 0.000 0.893 558 L HN 0.291 nan 8.230 nan 0.000 0.432 559 H N 0.304 119.406 119.070 0.054 0.000 2.819 559 H HA 0.099 4.655 4.556 -0.000 0.000 0.303 559 H C 1.045 176.404 175.328 0.051 0.000 1.058 559 H CA -0.203 55.875 56.048 0.049 0.000 1.471 559 H CB 1.230 31.023 29.762 0.051 0.000 1.480 559 H HN 0.020 nan 8.280 nan 0.000 0.517 560 K N 2.000 122.485 120.400 0.140 0.000 2.209 560 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 560 K C 1.902 178.536 176.600 0.055 0.000 1.048 560 K CA 1.024 57.369 56.287 0.096 0.000 0.940 560 K CB -0.442 32.093 32.500 0.059 0.000 0.729 560 K HN 0.725 nan 8.250 nan 0.000 0.451 561 C N -0.298 118.965 119.300 -0.062 0.000 2.443 561 C HA 0.062 4.522 4.460 -0.000 0.000 0.290 561 C C 0.616 175.470 174.990 -0.227 0.000 1.476 561 C CA -0.655 58.253 59.018 -0.185 0.000 1.772 561 C CB -1.858 25.708 27.740 -0.289 0.000 1.714 561 C HN 0.080 nan 8.230 nan 0.000 0.562 562 F N 1.717 121.786 119.950 0.199 0.000 2.375 562 F HA 0.529 5.056 4.527 0.000 0.000 0.361 562 F C 0.113 176.134 175.800 0.367 0.000 1.117 562 F CA -0.943 57.212 58.000 0.258 0.000 1.037 562 F CB 1.485 40.594 39.000 0.181 0.000 1.192 562 F HN 0.047 nan 8.300 nan 0.000 0.452 563 V N 1.768 121.972 119.914 0.484 0.000 2.448 563 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 563 V C -0.445 175.653 176.094 0.006 0.000 1.025 563 V CA -1.086 61.357 62.300 0.238 0.000 0.859 563 V CB 1.628 33.520 31.823 0.114 0.000 0.988 563 V HN 0.834 nan 8.190 nan 0.000 0.431 564 R N 3.685 123.978 120.500 -0.346 0.000 2.216 564 R HA 0.607 4.947 4.340 -0.000 0.000 0.332 564 R C -1.246 174.809 176.300 -0.409 0.000 1.056 564 R CA -0.359 55.256 56.100 -0.808 0.000 0.901 564 R CB 1.306 30.895 30.300 -1.186 0.000 1.039 564 R HN 0.740 nan 8.270 nan 0.000 0.456 565 V N 5.278 124.992 119.914 -0.334 0.000 2.304 565 V HA 0.126 4.246 4.120 -0.000 0.000 0.269 565 V C 0.220 176.201 176.094 -0.188 0.000 1.036 565 V CA -0.484 61.700 62.300 -0.193 0.000 0.840 565 V CB 0.951 32.704 31.823 -0.116 0.000 1.036 565 V HN 0.823 nan 8.190 nan 0.000 0.466 566 E N 5.316 125.418 120.200 -0.162 0.000 2.398 566 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 566 E C -0.001 176.544 176.600 -0.092 0.000 1.046 566 E CA -0.012 56.309 56.400 -0.132 0.000 0.908 566 E CB 0.672 30.306 29.700 -0.110 0.000 0.963 566 E HN 0.889 nan 8.360 nan 0.000 0.431 567 N N 1.191 119.844 118.700 -0.079 0.000 3.204 567 N HA 0.014 4.754 4.740 -0.000 0.000 0.285 567 N C 0.747 176.230 175.510 -0.045 0.000 1.536 567 N CA 0.048 53.064 53.050 -0.056 0.000 0.832 567 N CB 0.636 39.092 38.487 -0.052 0.000 1.645 567 N HN 0.283 nan 8.380 nan 0.000 0.586 568 V N -1.505 118.389 119.914 -0.034 0.000 2.407 568 V HA -0.007 4.113 4.120 -0.000 0.000 0.248 568 V C 1.506 177.585 176.094 -0.025 0.000 1.055 568 V CA 1.440 63.724 62.300 -0.026 0.000 1.049 568 V CB -0.826 30.985 31.823 -0.020 0.000 0.662 568 V HN 0.619 nan 8.190 nan 0.000 0.455 569 K N 0.723 121.107 120.400 -0.026 0.000 2.504 569 K HA 0.408 4.728 4.320 -0.000 0.000 0.199 569 K C 1.067 177.651 176.600 -0.028 0.000 1.028 569 K CA 0.570 56.845 56.287 -0.022 0.000 1.164 569 K CB 0.213 32.704 32.500 -0.016 0.000 0.877 569 K HN 0.811 nan 8.250 nan 0.000 0.508 570 G N 0.650 109.427 108.800 -0.039 0.000 2.222 570 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.218 570 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.218 570 G C -1.147 173.706 174.900 -0.080 0.000 1.450 570 G CA -0.340 44.731 45.100 -0.048 0.000 1.361 570 G HN 0.434 nan 8.290 nan 0.000 0.474 571 A N -1.365 121.396 122.820 -0.099 0.000 2.599 571 A HA 0.887 5.207 4.320 -0.000 0.000 0.294 571 A C -0.594 176.876 177.584 -0.190 0.000 1.055 571 A CA 0.552 52.485 52.037 -0.173 0.000 0.683 571 A CB 1.113 19.973 19.000 -0.233 0.000 1.278 571 A HN 2.277 nan 8.150 nan 0.000 0.412 572 V N -2.744 117.020 119.914 -0.251 0.000 3.078 572 V HA 0.942 5.062 4.120 -0.000 0.000 0.311 572 V C -1.188 174.731 176.094 -0.292 0.000 1.138 572 V CA -1.190 61.005 62.300 -0.175 0.000 1.007 572 V CB 1.624 33.406 31.823 -0.069 0.000 1.045 572 V HN 0.989 nan 8.190 nan 0.000 0.432 573 W N 0.865 122.133 121.300 -0.053 0.000 2.551 573 W HA 0.803 5.463 4.660 -0.000 0.000 0.330 573 W C 0.187 176.697 176.519 -0.015 0.000 1.063 573 W CA 0.102 57.422 57.345 -0.041 0.000 1.222 573 W CB 2.239 31.636 29.460 -0.104 0.000 1.349 573 W HN 0.999 nan 8.180 nan 0.000 0.536 574 T N -0.755 113.980 114.554 0.301 0.000 2.883 574 T HA 0.669 5.019 4.350 -0.000 0.000 0.301 574 T C -1.421 173.458 174.700 0.299 0.000 1.158 574 T CA -0.929 61.296 62.100 0.207 0.000 1.007 574 T CB 1.573 70.503 68.868 0.104 0.000 1.186 574 T HN 0.382 nan 8.240 nan 0.000 0.499 575 V N 0.634 120.676 119.914 0.214 0.000 2.667 575 V HA 0.651 4.771 4.120 -0.000 0.000 0.308 575 V C -1.190 174.951 176.094 0.078 0.000 1.048 575 V CA -0.661 61.747 62.300 0.180 0.000 0.928 575 V CB 1.704 33.592 31.823 0.108 0.000 1.004 575 V HN 1.068 nan 8.190 nan 0.000 0.444 576 D N 4.127 124.552 120.400 0.041 0.000 2.477 576 D HA 0.280 4.920 4.640 -0.000 0.000 0.239 576 D C 1.051 177.374 176.300 0.038 0.000 1.102 576 D CA -0.248 53.773 54.000 0.035 0.000 0.901 576 D CB 1.191 42.011 40.800 0.032 0.000 1.026 576 D HN 0.624 nan 8.370 nan 0.000 0.515 577 E N 1.561 121.790 120.200 0.048 0.000 2.113 577 E HA -0.200 4.150 4.350 -0.000 0.000 0.210 577 E C 2.115 178.752 176.600 0.063 0.000 1.040 577 E CA 1.807 58.252 56.400 0.075 0.000 0.847 577 E CB -0.352 29.382 29.700 0.056 0.000 0.755 577 E HN 0.560 nan 8.360 nan 0.000 0.459 578 V N -0.544 119.389 119.914 0.033 0.000 2.688 578 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 578 V C 2.002 178.096 176.094 0.001 0.000 1.084 578 V CA 1.769 64.078 62.300 0.014 0.000 1.103 578 V CB -0.280 31.548 31.823 0.009 0.000 0.688 578 V HN 0.008 nan 8.190 nan 0.000 0.480 579 E N -0.244 119.961 120.200 0.008 0.000 2.102 579 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 579 E C 1.973 178.551 176.600 -0.036 0.000 0.971 579 E CA 1.229 57.620 56.400 -0.015 0.000 0.821 579 E CB -0.355 29.338 29.700 -0.010 0.000 0.777 579 E HN 0.779 nan 8.360 nan 0.000 0.460 580 Y N 1.528 121.745 120.300 -0.137 0.000 2.483 580 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 580 Y C 1.246 177.080 175.900 -0.111 0.000 1.143 580 Y CA 1.129 59.123 58.100 -0.177 0.000 1.289 580 Y CB 0.181 38.533 38.460 -0.180 0.000 0.983 580 Y HN -0.084 nan 8.280 nan 0.000 0.556 581 Q N 1.126 120.849 119.800 -0.128 0.000 2.579 581 Q HA 0.208 4.548 4.340 -0.000 0.000 0.344 581 Q C -0.032 175.883 176.000 -0.142 0.000 0.997 581 Q CA -0.001 55.708 55.803 -0.157 0.000 0.991 581 Q CB 0.074 28.786 28.738 -0.043 0.000 1.279 581 Q HN 0.392 nan 8.270 nan 0.000 0.420 582 K N -1.330 118.958 120.400 -0.186 0.000 3.668 582 K HA 0.318 4.638 4.320 -0.000 0.000 0.305 582 K C 1.016 177.527 176.600 -0.148 0.000 1.158 582 K CA -0.654 55.556 56.287 -0.129 0.000 1.442 582 K CB 0.365 32.812 32.500 -0.088 0.000 3.241 582 K HN -0.100 nan 8.250 nan 0.000 0.985 583 R N 1.601 122.024 120.500 -0.129 0.000 2.120 583 R HA 0.075 4.415 4.340 -0.000 0.000 0.234 583 R C 0.361 176.561 176.300 -0.166 0.000 1.123 583 R CA 0.912 56.945 56.100 -0.111 0.000 0.975 583 R CB -0.576 29.684 30.300 -0.067 0.000 0.866 583 R HN 0.392 nan 8.270 nan 0.000 0.446 584 R N 0.000 120.334 120.500 -0.277 0.000 2.786 584 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 584 R CA 0.000 55.860 56.100 -0.400 0.000 0.921 584 R CB 0.000 30.129 30.300 -0.286 0.000 0.687 584 R HN 0.000 nan 8.270 nan 0.000 0.535