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 1fk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIScGQVASA IAPcISYARG QGSGPSAGcc SGVRSLNNAA RTTADRRAAc DATA SEQUENCE NcLKNAAAGV SGLNAGNAAS IPSKcGVSIP YTISTSTDcS RVN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 I N 2.559 123.136 120.570 0.011 0.000 2.406 2 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 2 I C 0.181 176.305 176.117 0.012 0.000 0.999 2 I CA -0.178 61.130 61.300 0.013 0.000 1.124 2 I CB 1.462 39.473 38.000 0.018 0.000 1.289 2 I HN 0.377 nan 8.210 nan 0.000 0.441 3 S N 3.553 119.260 115.700 0.011 0.000 2.568 3 S HA 0.332 4.802 4.470 -0.000 0.000 0.302 3 S C 0.768 175.375 174.600 0.012 0.000 1.082 3 S CA -0.664 57.542 58.200 0.010 0.000 1.009 3 S CB 1.754 64.959 63.200 0.008 0.000 1.069 3 S HN 0.680 nan 8.310 nan 0.000 0.500 4 c N 1.703 120.310 118.600 0.011 0.000 2.432 4 c HA 0.114 4.683 4.570 -0.000 0.000 0.280 4 c C 2.785 176.882 174.090 0.012 0.000 1.353 4 c CA 0.991 57.328 56.329 0.013 0.000 1.766 4 c CB -1.783 40.734 42.510 0.012 0.000 1.924 4 c HN 1.058 nan 8.230 nan 0.000 0.509 5 G N -0.277 108.529 108.800 0.010 0.000 2.422 5 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 5 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 5 G C 1.591 176.496 174.900 0.010 0.000 1.146 5 G CA 0.883 45.988 45.100 0.009 0.000 0.769 5 G HN 0.673 nan 8.290 nan 0.000 0.547 6 Q N 0.088 119.894 119.800 0.010 0.000 2.046 6 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 6 Q C 2.612 178.619 176.000 0.012 0.000 0.975 6 Q CA 1.616 57.425 55.803 0.010 0.000 0.836 6 Q CB -0.198 28.546 28.738 0.010 0.000 0.896 6 Q HN 0.294 nan 8.270 nan 0.000 0.428 7 V N 1.410 121.333 119.914 0.015 0.000 2.295 7 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 7 V C 2.499 178.603 176.094 0.017 0.000 1.049 7 V CA 1.889 64.200 62.300 0.018 0.000 1.024 7 V CB -1.177 30.659 31.823 0.023 0.000 0.648 7 V HN 0.554 nan 8.190 nan 0.000 0.447 8 A N -0.340 122.489 122.820 0.016 0.000 1.908 8 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 8 A C 2.476 180.068 177.584 0.013 0.000 1.181 8 A CA 2.374 54.420 52.037 0.015 0.000 0.627 8 A CB -0.759 18.249 19.000 0.013 0.000 0.818 8 A HN 0.525 nan 8.150 nan 0.000 0.445 9 S N -0.138 115.569 115.700 0.011 0.000 2.382 9 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 9 S C 2.266 176.872 174.600 0.010 0.000 1.027 9 S CA 1.169 59.375 58.200 0.010 0.000 0.991 9 S CB -0.441 62.764 63.200 0.008 0.000 0.823 9 S HN 0.804 nan 8.310 nan 0.000 0.469 10 A N 1.851 124.678 122.820 0.011 0.000 1.898 10 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 10 A C 2.072 179.663 177.584 0.011 0.000 1.181 10 A CA 1.396 53.439 52.037 0.010 0.000 0.620 10 A CB -0.656 18.350 19.000 0.010 0.000 0.819 10 A HN 0.669 nan 8.150 nan 0.000 0.442 11 I N -3.901 116.677 120.570 0.015 0.000 3.793 11 I HA 0.385 4.555 4.170 -0.000 0.000 0.315 11 I C 1.965 178.095 176.117 0.022 0.000 1.275 11 I CA 0.705 62.016 61.300 0.019 0.000 1.214 11 I CB -0.123 37.890 38.000 0.022 0.000 1.018 11 I HN 0.132 nan 8.210 nan 0.000 0.439 12 A N 2.751 125.582 122.820 0.018 0.000 1.927 12 A HA -0.104 4.215 4.320 -0.000 0.000 0.220 12 A C 0.198 177.796 177.584 0.023 0.000 1.185 12 A CA 1.991 54.040 52.037 0.019 0.000 0.639 12 A CB -2.031 16.977 19.000 0.014 0.000 0.820 12 A HN 0.446 nan 8.150 nan 0.000 0.451 13 P HA -0.039 nan 4.420 nan 0.000 0.225 13 P C 1.121 178.444 177.300 0.038 0.000 1.148 13 P CA 0.904 64.017 63.100 0.023 0.000 0.779 13 P CB -0.306 31.401 31.700 0.012 0.000 0.780 14 c N -1.324 117.303 118.600 0.046 0.000 2.468 14 c HA 0.036 4.605 4.570 -0.000 0.000 0.277 14 c C 2.489 176.638 174.090 0.097 0.000 1.400 14 c CA -0.016 56.361 56.329 0.080 0.000 1.770 14 c CB -1.487 41.066 42.510 0.072 0.000 1.905 14 c HN 0.174 nan 8.230 nan 0.000 0.519 15 I N 2.980 123.586 120.570 0.060 0.000 2.194 15 I HA -0.187 3.982 4.170 -0.000 0.000 0.246 15 I C 2.727 178.872 176.117 0.047 0.000 1.093 15 I CA 2.303 63.630 61.300 0.044 0.000 1.355 15 I CB -1.729 36.288 38.000 0.027 0.000 1.046 15 I HN 0.458 nan 8.210 nan 0.000 0.413 16 S N 0.741 116.478 115.700 0.062 0.000 2.370 16 S HA -0.292 4.178 4.470 -0.000 0.000 0.226 16 S C 2.184 176.840 174.600 0.093 0.000 1.033 16 S CA 1.304 59.542 58.200 0.064 0.000 1.011 16 S CB -1.251 61.989 63.200 0.066 0.000 0.852 16 S HN 0.483 nan 8.310 nan 0.000 0.457 17 Y N 2.737 123.036 120.300 -0.002 0.000 2.242 17 Y HA 0.216 4.766 4.550 -0.000 0.000 0.291 17 Y C 2.618 178.517 175.900 -0.002 0.000 1.137 17 Y CA 0.482 58.580 58.100 -0.003 0.000 1.181 17 Y CB -1.006 37.451 38.460 -0.004 0.000 0.989 17 Y HN 0.335 nan 8.280 nan 0.000 0.527 18 A N 0.286 123.050 122.820 -0.094 0.000 2.070 18 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 18 A C 2.188 179.685 177.584 -0.146 0.000 1.159 18 A CA 1.304 53.248 52.037 -0.154 0.000 0.656 18 A CB -0.499 18.478 19.000 -0.039 0.000 0.800 18 A HN 0.493 nan 8.150 nan 0.000 0.453 19 R N -1.635 118.807 120.500 -0.098 0.000 2.310 19 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 19 R C 1.166 177.410 176.300 -0.093 0.000 0.933 19 R CA 0.593 56.650 56.100 -0.072 0.000 1.054 19 R CB 0.040 30.321 30.300 -0.031 0.000 0.985 19 R HN 0.675 nan 8.270 nan 0.000 0.489 20 G N 0.934 109.637 108.800 -0.161 0.000 2.163 20 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 20 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 20 G C -0.199 174.666 174.900 -0.059 0.000 0.991 20 G CA -0.445 44.564 45.100 -0.151 0.000 0.653 20 G HN 0.295 nan 8.290 nan 0.000 0.518 21 Q N -0.109 119.690 119.800 -0.001 0.000 2.241 21 Q HA 0.585 4.925 4.340 -0.000 0.000 0.254 21 Q C 0.727 176.836 176.000 0.182 0.000 0.917 21 Q CA 0.763 56.608 55.803 0.070 0.000 0.919 21 Q CB 1.717 30.488 28.738 0.055 0.000 1.237 21 Q HN 1.720 nan 8.270 nan 0.000 0.434 22 G N 0.632 109.520 108.800 0.147 0.000 2.746 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.685 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.685 22 G C 0.187 175.218 174.900 0.219 0.000 1.350 22 G CA -0.227 44.966 45.100 0.155 0.000 0.837 22 G HN 0.769 nan 8.290 nan 0.000 0.564 23 S N -0.572 115.191 115.700 0.104 0.000 2.556 23 S HA 0.601 5.071 4.470 -0.000 0.000 0.216 23 S C 1.117 175.708 174.600 -0.015 0.000 0.970 23 S CA 1.023 59.280 58.200 0.095 0.000 0.912 23 S CB 0.772 63.992 63.200 0.034 0.000 0.790 23 S HN 2.451 nan 8.310 nan 0.000 0.504 24 G N 1.487 110.092 108.800 -0.326 0.000 2.466 24 G HA2 0.504 4.463 3.960 -0.000 0.000 0.291 24 G HA3 0.504 4.463 3.960 -0.000 0.000 0.291 24 G C -3.576 170.693 174.900 -1.051 0.000 1.460 24 G CA -1.064 43.571 45.100 -0.775 0.000 0.791 24 G HN 0.005 nan 8.290 nan 0.000 0.505 25 P HA 0.286 nan 4.420 nan 0.000 0.271 25 P C 0.613 177.756 177.300 -0.262 0.000 1.216 25 P CA 0.042 62.832 63.100 -0.517 0.000 0.776 25 P CB 1.319 32.854 31.700 -0.276 0.000 0.881 26 S N 1.575 117.186 115.700 -0.147 0.000 2.608 26 S HA 0.316 4.786 4.470 -0.000 0.000 0.261 26 S C 1.584 176.143 174.600 -0.068 0.000 1.314 26 S CA 0.001 58.147 58.200 -0.089 0.000 0.992 26 S CB 0.376 63.549 63.200 -0.046 0.000 0.935 26 S HN 0.518 nan 8.310 nan 0.000 0.564 27 A N 1.562 124.352 122.820 -0.051 0.000 1.933 27 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 27 A C 2.194 179.761 177.584 -0.028 0.000 1.175 27 A CA 1.715 53.728 52.037 -0.039 0.000 0.628 27 A CB -1.815 17.167 19.000 -0.031 0.000 0.814 27 A HN 1.153 nan 8.150 nan 0.000 0.444 28 G N -1.069 107.718 108.800 -0.022 0.000 2.408 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 28 G C 1.789 176.683 174.900 -0.011 0.000 1.150 28 G CA 1.289 46.381 45.100 -0.013 0.000 0.776 28 G HN 0.663 nan 8.290 nan 0.000 0.542 29 c N 0.148 118.740 118.600 -0.014 0.000 2.436 29 c HA -0.088 4.482 4.570 -0.000 0.000 0.277 29 c C 3.040 177.123 174.090 -0.013 0.000 1.241 29 c CA 1.420 57.745 56.329 -0.007 0.000 1.721 29 c CB -1.321 41.184 42.510 -0.008 0.000 2.043 29 c HN 0.505 nan 8.230 nan 0.000 0.472 30 c N 0.255 118.839 118.600 -0.027 0.000 2.422 30 c HA -0.063 4.506 4.570 -0.000 0.000 0.279 30 c C 3.211 177.290 174.090 -0.019 0.000 1.305 30 c CA 1.724 58.036 56.329 -0.027 0.000 1.757 30 c CB -1.744 40.742 42.510 -0.039 0.000 1.962 30 c HN 0.814 nan 8.230 nan 0.000 0.499 31 S N 0.475 116.165 115.700 -0.016 0.000 2.368 31 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 31 S C 2.005 176.601 174.600 -0.007 0.000 1.030 31 S CA 1.883 60.077 58.200 -0.011 0.000 0.999 31 S CB -0.489 62.705 63.200 -0.010 0.000 0.844 31 S HN 0.673 nan 8.310 nan 0.000 0.459 32 G N 0.600 109.398 108.800 -0.004 0.000 2.402 32 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 32 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 32 G C 1.490 176.391 174.900 0.000 0.000 1.162 32 G CA 0.992 46.092 45.100 0.000 0.000 0.777 32 G HN 0.451 nan 8.290 nan 0.000 0.539 33 V N 0.443 120.355 119.914 -0.003 0.000 2.295 33 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 33 V C 2.829 178.918 176.094 -0.008 0.000 1.049 33 V CA 2.151 64.448 62.300 -0.005 0.000 1.024 33 V CB -0.447 31.370 31.823 -0.009 0.000 0.648 33 V HN 0.325 nan 8.190 nan 0.000 0.447 34 R N 0.347 120.842 120.500 -0.009 0.000 2.075 34 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 34 R C 2.646 178.943 176.300 -0.005 0.000 1.126 34 R CA 1.717 57.812 56.100 -0.009 0.000 0.963 34 R CB -0.302 29.991 30.300 -0.011 0.000 0.858 34 R HN 0.709 nan 8.270 nan 0.000 0.435 35 S N 0.350 116.049 115.700 -0.003 0.000 2.383 35 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 35 S C 1.923 176.525 174.600 0.003 0.000 1.026 35 S CA 0.910 59.110 58.200 0.000 0.000 0.981 35 S CB -0.331 62.869 63.200 0.001 0.000 0.818 35 S HN 0.274 nan 8.310 nan 0.000 0.472 36 L N 2.871 124.096 121.223 0.004 0.000 2.093 36 L HA 0.057 4.396 4.340 -0.000 0.000 0.208 36 L C 2.310 179.186 176.870 0.009 0.000 1.085 36 L CA 1.802 56.647 54.840 0.009 0.000 0.755 36 L CB -1.136 40.929 42.059 0.011 0.000 0.904 36 L HN 0.508 nan 8.230 nan 0.000 0.435 37 N N -0.596 118.106 118.700 0.003 0.000 2.166 37 N HA -0.224 4.515 4.740 -0.000 0.000 0.186 37 N C 1.396 176.909 175.510 0.006 0.000 1.019 37 N CA 1.548 54.600 53.050 0.002 0.000 0.856 37 N CB -0.006 38.477 38.487 -0.007 0.000 0.993 37 N HN 0.503 nan 8.380 nan 0.000 0.426 38 N N -0.077 118.626 118.700 0.004 0.000 2.354 38 N HA 0.050 4.789 4.740 -0.000 0.000 0.179 38 N C 1.515 177.030 175.510 0.008 0.000 1.021 38 N CA 0.754 53.807 53.050 0.005 0.000 0.887 38 N CB 0.041 38.529 38.487 0.002 0.000 0.974 38 N HN 0.244 nan 8.380 nan 0.000 0.437 39 A N 0.345 123.170 122.820 0.009 0.000 2.016 39 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 39 A C 1.160 178.752 177.584 0.014 0.000 1.162 39 A CA 0.448 52.491 52.037 0.010 0.000 0.662 39 A CB -0.110 18.896 19.000 0.010 0.000 0.812 39 A HN 0.233 nan 8.150 nan 0.000 0.450 40 A N 0.315 123.146 122.820 0.018 0.000 2.807 40 A HA 0.486 4.805 4.320 -0.000 0.000 0.307 40 A C 0.894 178.491 177.584 0.022 0.000 1.532 40 A CA -0.484 51.567 52.037 0.024 0.000 1.215 40 A CB -0.406 18.614 19.000 0.034 0.000 1.127 40 A HN 0.489 nan 8.150 nan 0.000 0.543 41 R N 0.629 121.140 120.500 0.018 0.000 2.308 41 R HA 0.101 4.441 4.340 -0.000 0.000 0.202 41 R C 0.594 176.903 176.300 0.015 0.000 0.898 41 R CA 1.039 57.148 56.100 0.015 0.000 1.046 41 R CB 0.401 30.708 30.300 0.011 0.000 1.026 41 R HN 0.716 nan 8.270 nan 0.000 0.512 42 T N -4.494 110.070 114.554 0.016 0.000 2.907 42 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 42 T C 1.001 175.711 174.700 0.016 0.000 1.066 42 T CA -0.744 61.364 62.100 0.014 0.000 1.012 42 T CB 1.966 70.840 68.868 0.010 0.000 1.184 42 T HN -0.237 nan 8.240 nan 0.000 0.522 43 T N 1.036 115.597 114.554 0.012 0.000 2.746 43 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 43 T C 2.337 177.042 174.700 0.008 0.000 1.039 43 T CA 1.677 63.783 62.100 0.011 0.000 1.142 43 T CB -0.847 68.024 68.868 0.005 0.000 0.866 43 T HN 0.808 nan 8.240 nan 0.000 0.444 44 A N 1.911 124.735 122.820 0.006 0.000 1.877 44 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 44 A C 2.136 179.725 177.584 0.008 0.000 1.186 44 A CA 1.800 53.840 52.037 0.004 0.000 0.620 44 A CB -0.676 18.326 19.000 0.003 0.000 0.822 44 A HN 0.343 nan 8.150 nan 0.000 0.443 45 D N -0.530 119.878 120.400 0.013 0.000 2.097 45 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 45 D C 2.195 178.511 176.300 0.026 0.000 0.989 45 D CA 1.181 55.192 54.000 0.018 0.000 0.827 45 D CB -0.342 40.469 40.800 0.019 0.000 0.966 45 D HN 0.436 nan 8.370 nan 0.000 0.456 46 R N 0.258 120.777 120.500 0.032 0.000 2.092 46 R HA 0.025 4.364 4.340 -0.000 0.000 0.231 46 R C 2.389 178.711 176.300 0.038 0.000 1.119 46 R CA 0.740 56.871 56.100 0.053 0.000 0.970 46 R CB 0.007 30.347 30.300 0.067 0.000 0.864 46 R HN 0.146 nan 8.270 nan 0.000 0.440 47 R N 0.020 120.525 120.500 0.008 0.000 2.090 47 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 47 R C 2.263 178.559 176.300 -0.007 0.000 1.110 47 R CA 1.186 57.275 56.100 -0.019 0.000 0.973 47 R CB -0.182 30.103 30.300 -0.025 0.000 0.869 47 R HN 0.178 nan 8.270 nan 0.000 0.440 48 A N 1.207 124.031 122.820 0.006 0.000 1.873 48 A HA -0.055 4.264 4.320 -0.000 0.000 0.215 48 A C 2.359 179.956 177.584 0.023 0.000 1.186 48 A CA 1.500 53.544 52.037 0.010 0.000 0.616 48 A CB -0.645 18.362 19.000 0.011 0.000 0.823 48 A HN 0.362 nan 8.150 nan 0.000 0.442 49 A N -0.970 121.872 122.820 0.037 0.000 1.908 49 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 49 A C 2.399 180.029 177.584 0.078 0.000 1.181 49 A CA 1.769 53.839 52.037 0.055 0.000 0.627 49 A CB -1.479 17.561 19.000 0.066 0.000 0.818 49 A HN 0.818 nan 8.150 nan 0.000 0.445 50 c N 0.048 118.697 118.600 0.082 0.000 2.413 50 c HA -0.142 4.428 4.570 -0.000 0.000 0.276 50 c C 2.607 176.720 174.090 0.037 0.000 1.236 50 c CA 1.556 57.933 56.329 0.081 0.000 1.735 50 c CB -1.587 40.881 42.510 -0.071 0.000 2.031 50 c HN 0.647 nan 8.230 nan 0.000 0.474 51 N N -0.024 118.682 118.700 0.010 0.000 2.142 51 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 51 N C 1.756 177.278 175.510 0.020 0.000 1.023 51 N CA 1.878 54.931 53.050 0.005 0.000 0.852 51 N CB -0.532 37.953 38.487 -0.003 0.000 0.998 51 N HN 0.600 nan 8.380 nan 0.000 0.424 52 c N 1.024 119.640 118.600 0.027 0.000 2.429 52 c HA -0.008 4.562 4.570 -0.000 0.000 0.277 52 c C 2.880 176.992 174.090 0.037 0.000 1.262 52 c CA 0.226 56.572 56.329 0.028 0.000 1.733 52 c CB -1.216 41.311 42.510 0.028 0.000 2.010 52 c HN 0.402 nan 8.230 nan 0.000 0.483 53 L N 0.793 122.050 121.223 0.056 0.000 2.093 53 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 53 L C 2.658 179.566 176.870 0.063 0.000 1.085 53 L CA 1.595 56.475 54.840 0.067 0.000 0.755 53 L CB -0.666 41.455 42.059 0.102 0.000 0.904 53 L HN 0.393 nan 8.230 nan 0.000 0.435 54 K N 0.443 120.882 120.400 0.064 0.000 2.057 54 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 54 K C 2.048 178.666 176.600 0.031 0.000 1.049 54 K CA 1.676 57.992 56.287 0.049 0.000 0.931 54 K CB -0.162 32.356 32.500 0.031 0.000 0.714 54 K HN 0.279 nan 8.250 nan 0.000 0.440 55 N N 0.215 118.929 118.700 0.025 0.000 2.188 55 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 55 N C 1.661 177.181 175.510 0.018 0.000 1.018 55 N CA 1.258 54.318 53.050 0.017 0.000 0.858 55 N CB -0.047 38.449 38.487 0.014 0.000 0.989 55 N HN 0.292 nan 8.380 nan 0.000 0.426 56 A N 0.976 123.810 122.820 0.023 0.000 1.898 56 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 56 A C 2.424 180.020 177.584 0.019 0.000 1.181 56 A CA 1.700 53.749 52.037 0.020 0.000 0.620 56 A CB -0.902 18.113 19.000 0.025 0.000 0.819 56 A HN 0.465 nan 8.150 nan 0.000 0.442 57 A N -0.178 122.656 122.820 0.023 0.000 1.902 57 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 57 A C 2.429 180.020 177.584 0.011 0.000 1.181 57 A CA 1.925 53.974 52.037 0.019 0.000 0.623 57 A CB -0.894 18.123 19.000 0.028 0.000 0.818 57 A HN 1.062 nan 8.150 nan 0.000 0.443 58 A N -0.896 121.932 122.820 0.013 0.000 2.066 58 A HA 0.254 4.573 4.320 -0.000 0.000 0.218 58 A C 1.968 179.555 177.584 0.004 0.000 1.157 58 A CA 1.449 53.491 52.037 0.008 0.000 0.670 58 A CB -0.703 18.302 19.000 0.009 0.000 0.804 58 A HN 0.784 nan 8.150 nan 0.000 0.453 59 G N -0.824 107.979 108.800 0.005 0.000 3.434 59 G HA2 0.392 4.352 3.960 -0.000 0.000 0.258 59 G HA3 0.392 4.352 3.960 -0.000 0.000 0.258 59 G C -0.020 174.881 174.900 0.002 0.000 1.128 59 G CA 0.006 45.108 45.100 0.004 0.000 0.792 59 G HN 0.159 nan 8.290 nan 0.000 0.539 60 V N 1.898 121.812 119.914 -0.000 0.000 2.387 60 V HA 0.183 4.303 4.120 -0.000 0.000 0.260 60 V C 0.575 176.664 176.094 -0.008 0.000 1.054 60 V CA -0.255 62.042 62.300 -0.004 0.000 0.967 60 V CB 0.690 32.508 31.823 -0.009 0.000 1.036 60 V HN 0.190 nan 8.190 nan 0.000 0.481 61 S N 4.123 119.819 115.700 -0.006 0.000 2.516 61 S HA 0.409 4.878 4.470 -0.000 0.000 0.282 61 S C 1.240 175.832 174.600 -0.013 0.000 1.286 61 S CA 0.642 58.837 58.200 -0.008 0.000 1.066 61 S CB 0.607 63.804 63.200 -0.005 0.000 0.884 61 S HN 1.434 nan 8.310 nan 0.000 0.491 62 G N 2.562 111.353 108.800 -0.015 0.000 2.143 62 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.248 62 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.248 62 G C 0.046 174.927 174.900 -0.032 0.000 0.991 62 G CA 0.026 45.113 45.100 -0.021 0.000 0.689 62 G HN 0.755 nan 8.290 nan 0.000 0.522 63 L N 0.792 121.997 121.223 -0.031 0.000 2.678 63 L HA 0.231 4.571 4.340 -0.000 0.000 0.285 63 L C 0.517 177.353 176.870 -0.057 0.000 1.233 63 L CA 1.002 55.817 54.840 -0.043 0.000 0.920 63 L CB 0.201 42.242 42.059 -0.031 0.000 1.176 63 L HN 0.375 nan 8.230 nan 0.000 0.495 64 N N 3.630 122.277 118.700 -0.088 0.000 2.589 64 N HA 0.441 5.181 4.740 -0.000 0.000 0.232 64 N C 0.922 176.369 175.510 -0.104 0.000 1.015 64 N CA 0.350 53.336 53.050 -0.106 0.000 0.931 64 N CB 1.258 39.650 38.487 -0.158 0.000 1.150 64 N HN 0.843 nan 8.380 nan 0.000 0.512 65 A N 2.981 125.761 122.820 -0.066 0.000 1.892 65 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 65 A C 2.058 179.610 177.584 -0.053 0.000 1.188 65 A CA 2.026 54.034 52.037 -0.049 0.000 0.631 65 A CB -1.271 17.712 19.000 -0.028 0.000 0.822 65 A HN 0.721 nan 8.150 nan 0.000 0.447 66 G N -0.331 108.434 108.800 -0.057 0.000 2.418 66 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.217 66 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.217 66 G C 1.420 176.280 174.900 -0.067 0.000 1.158 66 G CA 1.222 46.294 45.100 -0.046 0.000 0.771 66 G HN 0.549 nan 8.290 nan 0.000 0.545 67 N N 1.289 119.891 118.700 -0.163 0.000 2.084 67 N HA -0.054 4.686 4.740 -0.000 0.000 0.190 67 N C 2.503 177.915 175.510 -0.163 0.000 1.030 67 N CA 1.438 54.296 53.050 -0.320 0.000 0.849 67 N CB -0.704 37.289 38.487 -0.824 0.000 1.012 67 N HN 0.301 nan 8.380 nan 0.000 0.423 68 A N 0.837 123.574 122.820 -0.139 0.000 1.892 68 A HA -0.079 4.240 4.320 -0.000 0.000 0.218 68 A C 2.300 179.887 177.584 0.004 0.000 1.188 68 A CA 2.246 54.257 52.037 -0.043 0.000 0.631 68 A CB -1.097 17.878 19.000 -0.043 0.000 0.822 68 A HN 0.337 nan 8.150 nan 0.000 0.447 69 A N 0.003 122.821 122.820 -0.004 0.000 2.019 69 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 69 A C 2.375 179.971 177.584 0.020 0.000 1.164 69 A CA 2.173 54.213 52.037 0.004 0.000 0.644 69 A CB -0.782 18.218 19.000 0.000 0.000 0.805 69 A HN 1.088 nan 8.150 nan 0.000 0.449 70 S N -0.662 115.069 115.700 0.051 0.000 2.562 70 S HA 0.097 4.566 4.470 -0.000 0.000 0.221 70 S C 1.658 176.314 174.600 0.093 0.000 0.975 70 S CA 0.560 58.805 58.200 0.075 0.000 0.918 70 S CB -0.653 62.614 63.200 0.111 0.000 0.772 70 S HN 0.468 nan 8.310 nan 0.000 0.531 71 I N 2.385 123.023 120.570 0.112 0.000 2.127 71 I HA -0.096 4.074 4.170 -0.000 0.000 0.241 71 I C -0.691 175.440 176.117 0.022 0.000 1.075 71 I CA 1.191 62.547 61.300 0.093 0.000 1.334 71 I CB -1.375 36.693 38.000 0.113 0.000 1.040 71 I HN 0.265 nan 8.210 nan 0.000 0.405 72 P HA -0.182 nan 4.420 nan 0.000 0.215 72 P C 1.880 179.166 177.300 -0.024 0.000 1.157 72 P CA 2.133 65.216 63.100 -0.029 0.000 0.868 72 P CB -0.119 31.545 31.700 -0.061 0.000 0.788 73 S N -0.336 115.354 115.700 -0.015 0.000 2.368 73 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 73 S C 1.833 176.425 174.600 -0.013 0.000 1.029 73 S CA 1.089 59.281 58.200 -0.013 0.000 0.988 73 S CB -1.037 62.160 63.200 -0.006 0.000 0.838 73 S HN 0.118 nan 8.310 nan 0.000 0.462 74 K N 0.034 120.428 120.400 -0.009 0.000 2.283 74 K HA 0.107 4.426 4.320 -0.000 0.000 0.202 74 K C 1.511 178.086 176.600 -0.042 0.000 1.048 74 K CA 1.023 57.293 56.287 -0.028 0.000 0.948 74 K CB -0.329 32.148 32.500 -0.039 0.000 0.742 74 K HN 0.438 nan 8.250 nan 0.000 0.458 75 c N 0.282 118.861 118.600 -0.035 0.000 2.697 75 c HA 0.204 4.774 4.570 -0.000 0.000 0.267 75 c C 1.367 175.440 174.090 -0.029 0.000 1.278 75 c CA 0.134 56.441 56.329 -0.036 0.000 1.708 75 c CB -0.763 41.729 42.510 -0.031 0.000 1.860 75 c HN 0.752 nan 8.230 nan 0.000 0.589 76 G N 1.246 110.031 108.800 -0.026 0.000 2.160 76 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.251 76 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.251 76 G C 0.051 174.938 174.900 -0.022 0.000 1.008 76 G CA 0.595 45.682 45.100 -0.022 0.000 0.724 76 G HN 1.075 nan 8.290 nan 0.000 0.514 77 V N -1.440 118.458 119.914 -0.026 0.000 2.459 77 V HA 0.926 5.045 4.120 -0.000 0.000 0.295 77 V C 0.221 176.292 176.094 -0.039 0.000 1.029 77 V CA -0.254 62.029 62.300 -0.030 0.000 0.874 77 V CB 1.804 33.608 31.823 -0.032 0.000 0.985 77 V HN 1.318 nan 8.190 nan 0.000 0.438 78 S N 6.052 121.730 115.700 -0.037 0.000 2.437 78 S HA 0.849 5.318 4.470 -0.000 0.000 0.305 78 S C -0.396 174.168 174.600 -0.061 0.000 1.109 78 S CA -0.685 57.488 58.200 -0.044 0.000 1.099 78 S CB 1.129 64.313 63.200 -0.027 0.000 1.004 78 S HN 1.319 nan 8.310 nan 0.000 0.475 79 I N -0.402 120.106 120.570 -0.102 0.000 2.740 79 I HA 0.589 4.759 4.170 -0.000 0.000 0.303 79 I C -1.991 174.057 176.117 -0.116 0.000 1.044 79 I CA -2.684 58.526 61.300 -0.150 0.000 1.064 79 I CB 1.930 39.730 38.000 -0.334 0.000 1.249 79 I HN 0.385 nan 8.210 nan 0.000 0.433 80 P HA 0.070 nan 4.420 nan 0.000 0.245 80 P C -0.798 176.589 177.300 0.145 0.000 1.212 80 P CA 0.865 64.007 63.100 0.070 0.000 0.774 80 P CB -0.336 31.439 31.700 0.125 0.000 0.999 81 Y N -3.875 116.428 120.300 0.005 0.000 2.644 81 Y HA 0.686 5.236 4.550 -0.000 0.000 0.338 81 Y C -0.717 175.186 175.900 0.006 0.000 1.119 81 Y CA -1.467 56.636 58.100 0.005 0.000 1.060 81 Y CB 0.224 38.687 38.460 0.004 0.000 1.294 81 Y HN -0.449 nan 8.280 nan 0.000 0.472 82 T N 3.249 117.883 114.554 0.132 0.000 2.744 82 T HA 0.441 4.791 4.350 -0.000 0.000 0.291 82 T C -0.026 174.773 174.700 0.166 0.000 0.957 82 T CA -0.435 61.693 62.100 0.046 0.000 1.002 82 T CB 0.092 68.989 68.868 0.049 0.000 0.919 82 T HN 0.529 nan 8.240 nan 0.000 0.468 83 I N 3.678 124.294 120.570 0.078 0.000 2.664 83 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 83 I C 0.773 176.957 176.117 0.111 0.000 1.154 83 I CA 0.548 61.947 61.300 0.165 0.000 1.402 83 I CB 0.203 38.253 38.000 0.083 0.000 1.395 83 I HN 0.504 nan 8.210 nan 0.000 0.545 84 S N 3.007 118.778 115.700 0.118 0.000 2.567 84 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 84 S C 0.752 175.380 174.600 0.047 0.000 1.152 84 S CA -0.167 58.073 58.200 0.067 0.000 0.835 84 S CB 1.419 64.658 63.200 0.064 0.000 1.115 84 S HN 0.738 nan 8.310 nan 0.000 0.459 85 T N 0.584 115.156 114.554 0.029 0.000 3.025 85 T HA 0.010 4.360 4.350 -0.000 0.000 0.270 85 T C 1.410 176.117 174.700 0.011 0.000 1.126 85 T CA 1.593 63.703 62.100 0.017 0.000 1.105 85 T CB -0.378 68.496 68.868 0.011 0.000 0.884 85 T HN 0.351 nan 8.240 nan 0.000 0.522 86 S N 0.846 116.556 115.700 0.016 0.000 2.528 86 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 86 S C 0.808 175.408 174.600 0.001 0.000 0.985 86 S CA -0.091 58.114 58.200 0.009 0.000 0.914 86 S CB -0.164 63.045 63.200 0.014 0.000 0.776 86 S HN 0.608 nan 8.310 nan 0.000 0.526 87 T N 3.306 117.862 114.554 0.004 0.000 2.902 87 T HA 0.031 4.381 4.350 -0.000 0.000 0.301 87 T C -0.279 174.376 174.700 -0.076 0.000 1.012 87 T CA 0.071 62.149 62.100 -0.037 0.000 1.151 87 T CB 0.397 69.240 68.868 -0.041 0.000 0.946 87 T HN 0.046 nan 8.240 nan 0.000 0.542 88 D N 1.984 122.325 120.400 -0.099 0.000 2.428 88 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 88 D C 0.652 176.865 176.300 -0.145 0.000 1.123 88 D CA -0.851 53.093 54.000 -0.092 0.000 0.869 88 D CB 0.217 40.977 40.800 -0.066 0.000 1.032 88 D HN 0.523 nan 8.370 nan 0.000 0.506 89 c N 1.904 120.421 118.600 -0.139 0.000 2.437 89 c HA -0.088 4.482 4.570 -0.000 0.000 0.283 89 c C 2.538 176.556 174.090 -0.120 0.000 1.424 89 c CA 1.040 57.270 56.329 -0.166 0.000 1.782 89 c CB -1.230 41.210 42.510 -0.116 0.000 1.833 89 c HN 0.750 nan 8.230 nan 0.000 0.532 90 S N 1.748 117.397 115.700 -0.085 0.000 2.489 90 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 90 S C 1.801 176.364 174.600 -0.061 0.000 0.995 90 S CA 0.736 58.900 58.200 -0.060 0.000 0.934 90 S CB -0.491 62.684 63.200 -0.043 0.000 0.771 90 S HN 0.851 nan 8.310 nan 0.000 0.522 91 R N 0.833 121.286 120.500 -0.079 0.000 2.300 91 R HA 0.292 4.631 4.340 -0.000 0.000 0.199 91 R C -0.244 176.009 176.300 -0.077 0.000 0.920 91 R CA -0.075 55.985 56.100 -0.066 0.000 1.046 91 R CB -0.329 29.933 30.300 -0.063 0.000 0.984 91 R HN 0.263 nan 8.270 nan 0.000 0.493 92 V N 3.494 123.336 119.914 -0.119 0.000 2.485 92 V HA 0.082 4.202 4.120 -0.000 0.000 0.287 92 V C 0.103 176.172 176.094 -0.041 0.000 1.022 92 V CA 0.650 62.878 62.300 -0.120 0.000 1.067 92 V CB -0.304 31.381 31.823 -0.230 0.000 0.967 92 V HN 0.660 nan 8.190 nan 0.000 0.479 93 N N 0.000 118.697 118.700 -0.005 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 53.059 53.050 0.014 0.000 0.885 93 N CB 0.000 38.494 38.487 0.011 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667