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 3k1s_1_D DATA FIRST_RESID -2 DATA SEQUENCE SNAXXTTAEQ IPFQLILNSG NARSFAXEAL QFAKQGKXAE ADEAXVKAKE DATA SEQUENCE AINEAHHFQT ELIQSEARGE KTEISVLLIH AQDHLXNAIT VKELAAEFID DATA SEQUENCE LYKKLEAKG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.622 174.600 0.037 0.000 1.055 -2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 -2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 -1 N N 2.865 121.599 118.700 0.056 0.000 2.237 -1 N HA 0.253 4.994 4.740 0.001 0.000 0.245 -1 N C 0.507 176.033 175.510 0.026 0.000 1.239 -1 N CA 1.161 54.239 53.050 0.046 0.000 0.842 -1 N CB 0.904 39.432 38.487 0.070 0.000 1.089 -1 N HN 0.602 nan 8.380 nan 0.000 0.454 4 T N 1.653 116.234 114.554 0.046 0.000 2.767 4 T HA 0.643 4.994 4.350 0.001 0.000 0.288 4 T C 0.487 175.214 174.700 0.044 0.000 0.963 4 T CA -0.008 62.121 62.100 0.049 0.000 1.019 4 T CB 0.194 69.087 68.868 0.042 0.000 0.923 4 T HN 1.194 nan 8.240 nan 0.000 0.468 5 A N 4.439 127.288 122.820 0.049 0.000 3.173 5 A HA 0.327 4.647 4.320 0.001 0.000 0.304 5 A C 1.053 178.675 177.584 0.063 0.000 1.318 5 A CA -0.457 51.617 52.037 0.063 0.000 1.069 5 A CB -0.347 18.696 19.000 0.072 0.000 1.147 5 A HN 1.006 nan 8.150 nan 0.000 0.547 6 E N 0.582 120.823 120.200 0.068 0.000 2.533 6 E HA -0.192 4.159 4.350 0.001 0.000 0.203 6 E C 1.178 177.853 176.600 0.125 0.000 1.101 6 E CA 0.801 57.240 56.400 0.065 0.000 0.894 6 E CB 0.036 29.786 29.700 0.083 0.000 0.843 6 E HN 0.864 nan 8.360 nan 0.000 0.552 7 Q N -0.213 119.665 119.800 0.130 0.000 2.096 7 Q HA -0.086 4.254 4.340 0.001 0.000 0.197 7 Q C 2.170 178.214 176.000 0.073 0.000 0.964 7 Q CA 1.009 56.908 55.803 0.161 0.000 0.838 7 Q CB 0.050 28.852 28.738 0.107 0.000 0.906 7 Q HN 0.405 nan 8.270 nan 0.000 0.444 8 I N 1.180 121.764 120.570 0.023 0.000 2.163 8 I HA -0.242 3.929 4.170 0.001 0.000 0.243 8 I C -0.829 175.198 176.117 -0.150 0.000 1.085 8 I CA 1.143 62.405 61.300 -0.064 0.000 1.347 8 I CB -1.260 36.781 38.000 0.068 0.000 1.044 8 I HN 0.128 nan 8.210 nan 0.000 0.408 9 P HA -0.192 nan 4.420 nan 0.000 0.215 9 P C 1.635 178.797 177.300 -0.231 0.000 1.157 9 P CA 1.709 64.693 63.100 -0.195 0.000 0.874 9 P CB -0.114 31.422 31.700 -0.273 0.000 0.790 10 F N -0.316 119.571 119.950 -0.106 0.000 2.134 10 F HA -0.169 4.359 4.527 0.001 0.000 0.299 10 F C 2.519 178.198 175.800 -0.201 0.000 1.097 10 F CA 1.350 59.280 58.000 -0.116 0.000 1.264 10 F CB -1.181 37.767 39.000 -0.087 0.000 1.001 10 F HN -0.062 nan 8.300 nan 0.000 0.479 11 Q N 0.120 119.819 119.800 -0.169 0.000 2.084 11 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 11 Q C 2.576 178.279 176.000 -0.496 0.000 0.978 11 Q CA 1.234 56.726 55.803 -0.519 0.000 0.844 11 Q CB -0.815 27.162 28.738 -1.269 0.000 0.898 11 Q HN 0.450 nan 8.270 nan 0.000 0.426 12 L N 0.209 121.195 121.223 -0.396 0.000 2.046 12 L HA -0.178 4.163 4.340 0.001 0.000 0.208 12 L C 2.424 179.227 176.870 -0.112 0.000 1.077 12 L CA 0.897 55.628 54.840 -0.182 0.000 0.747 12 L CB -0.349 41.645 42.059 -0.108 0.000 0.896 12 L HN 0.190 nan 8.230 nan 0.000 0.432 13 I N -0.780 119.721 120.570 -0.113 0.000 2.252 13 I HA -0.315 3.856 4.170 0.001 0.000 0.245 13 I C 2.463 178.507 176.117 -0.122 0.000 1.102 13 I CA 0.932 62.159 61.300 -0.122 0.000 1.385 13 I CB -0.148 37.801 38.000 -0.083 0.000 1.064 13 I HN 0.228 nan 8.210 nan 0.000 0.414 14 L N 1.078 122.256 121.223 -0.075 0.000 1.970 14 L HA -0.235 4.106 4.340 0.001 0.000 0.212 14 L C 2.156 179.001 176.870 -0.043 0.000 1.071 14 L CA 2.016 56.822 54.840 -0.056 0.000 0.751 14 L CB -0.883 41.156 42.059 -0.032 0.000 0.889 14 L HN 0.228 nan 8.230 nan 0.000 0.432 15 N N -1.132 117.560 118.700 -0.013 0.000 2.244 15 N HA -0.116 4.625 4.740 0.001 0.000 0.183 15 N C 1.736 177.268 175.510 0.036 0.000 1.016 15 N CA 1.395 54.478 53.050 0.055 0.000 0.866 15 N CB 0.025 38.602 38.487 0.151 0.000 0.980 15 N HN 0.387 nan 8.380 nan 0.000 0.430 16 S N 0.295 115.989 115.700 -0.010 0.000 2.371 16 S HA -0.019 4.452 4.470 0.001 0.000 0.224 16 S C 2.093 176.664 174.600 -0.049 0.000 1.029 16 S CA 0.972 59.161 58.200 -0.018 0.000 0.978 16 S CB -0.471 62.712 63.200 -0.029 0.000 0.833 16 S HN 0.467 nan 8.310 nan 0.000 0.466 17 G N 2.921 111.652 108.800 -0.114 0.000 2.446 17 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 17 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 17 G C 1.360 176.183 174.900 -0.128 0.000 1.168 17 G CA 0.987 45.998 45.100 -0.148 0.000 0.771 17 G HN 0.414 nan 8.290 nan 0.000 0.551 18 N N 1.366 119.989 118.700 -0.128 0.000 2.120 18 N HA -0.076 4.665 4.740 0.001 0.000 0.188 18 N C 2.494 177.915 175.510 -0.148 0.000 1.024 18 N CA 1.369 54.282 53.050 -0.229 0.000 0.852 18 N CB -0.711 37.677 38.487 -0.165 0.000 1.003 18 N HN 0.321 nan 8.380 nan 0.000 0.424 19 A N 1.355 124.214 122.820 0.064 0.000 1.883 19 A HA -0.181 4.140 4.320 0.001 0.000 0.217 19 A C 2.280 179.939 177.584 0.125 0.000 1.186 19 A CA 1.572 53.721 52.037 0.185 0.000 0.624 19 A CB -0.576 18.505 19.000 0.135 0.000 0.822 19 A HN 0.264 nan 8.150 nan 0.000 0.444 20 R N -0.416 120.107 120.500 0.038 0.000 2.081 20 R HA -0.096 4.244 4.340 0.001 0.000 0.235 20 R C 2.351 178.652 176.300 0.001 0.000 1.131 20 R CA 1.719 57.835 56.100 0.027 0.000 0.960 20 R CB -0.296 30.009 30.300 0.008 0.000 0.856 20 R HN 0.502 nan 8.270 nan 0.000 0.436 21 S N 0.312 115.963 115.700 -0.082 0.000 2.368 21 S HA -0.105 4.366 4.470 0.001 0.000 0.225 21 S C 1.543 176.099 174.600 -0.073 0.000 1.030 21 S CA 1.149 59.266 58.200 -0.138 0.000 0.999 21 S CB -0.294 62.751 63.200 -0.259 0.000 0.844 21 S HN 0.233 nan 8.310 nan 0.000 0.459 22 F N 2.132 122.086 119.950 0.007 0.000 2.095 22 F HA 0.072 4.600 4.527 0.001 0.000 0.298 22 F C 1.767 177.585 175.800 0.030 0.000 1.104 22 F CA 0.040 58.056 58.000 0.027 0.000 1.232 22 F CB -1.214 37.812 39.000 0.044 0.000 0.987 22 F HN 0.102 nan 8.300 nan 0.000 0.475 26 A N 1.532 124.383 122.820 0.051 0.000 1.883 26 A HA -0.181 4.140 4.320 0.001 0.000 0.217 26 A C 2.117 179.767 177.584 0.110 0.000 1.186 26 A CA 1.738 53.894 52.037 0.198 0.000 0.624 26 A CB -0.474 18.639 19.000 0.187 0.000 0.822 26 A HN 0.194 nan 8.150 nan 0.000 0.444 27 L N -0.425 120.820 121.223 0.038 0.000 2.046 27 L HA -0.172 4.169 4.340 0.001 0.000 0.208 27 L C 2.459 179.262 176.870 -0.111 0.000 1.077 27 L CA 2.759 57.601 54.840 0.002 0.000 0.747 27 L CB -0.979 41.084 42.059 0.008 0.000 0.896 27 L HN 0.532 nan 8.230 nan 0.000 0.432 28 Q N -1.026 118.675 119.800 -0.166 0.000 2.124 28 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 28 Q C 2.014 177.922 176.000 -0.153 0.000 0.977 28 Q CA 1.839 57.512 55.803 -0.218 0.000 0.850 28 Q CB -0.486 28.084 28.738 -0.279 0.000 0.901 28 Q HN 0.452 nan 8.270 nan 0.000 0.429 29 F N 0.260 120.169 119.950 -0.069 0.000 2.095 29 F HA -0.102 4.425 4.527 0.001 0.000 0.298 29 F C 2.339 178.080 175.800 -0.098 0.000 1.104 29 F CA 1.076 59.040 58.000 -0.060 0.000 1.232 29 F CB -1.320 37.667 39.000 -0.022 0.000 0.987 29 F HN 0.229 nan 8.300 nan 0.000 0.475 30 A N -0.079 122.785 122.820 0.073 0.000 1.908 30 A HA -0.226 4.095 4.320 0.001 0.000 0.218 30 A C 2.252 179.657 177.584 -0.298 0.000 1.181 30 A CA 1.737 53.739 52.037 -0.058 0.000 0.627 30 A CB -0.702 18.288 19.000 -0.015 0.000 0.818 30 A HN 0.360 nan 8.150 nan 0.000 0.445 31 K N -0.579 119.519 120.400 -0.503 0.000 2.209 31 K HA -0.161 4.160 4.320 0.001 0.000 0.204 31 K C 1.759 178.221 176.600 -0.230 0.000 1.048 31 K CA 1.559 57.479 56.287 -0.611 0.000 0.940 31 K CB -0.134 32.085 32.500 -0.468 0.000 0.729 31 K HN 0.643 nan 8.250 nan 0.000 0.451 32 Q N -0.814 118.922 119.800 -0.107 0.000 2.319 32 Q HA 0.098 4.439 4.340 0.001 0.000 0.202 32 Q C 0.678 176.679 176.000 0.002 0.000 0.896 32 Q CA 0.338 56.128 55.803 -0.022 0.000 0.942 32 Q CB 1.026 29.783 28.738 0.031 0.000 1.083 32 Q HN 0.469 nan 8.270 nan 0.000 0.510 33 G N 1.453 110.248 108.800 -0.008 0.000 2.143 33 G HA2 -0.285 3.676 3.960 0.001 0.000 0.249 33 G HA3 -0.285 3.676 3.960 0.001 0.000 0.249 33 G C 0.057 174.965 174.900 0.013 0.000 0.981 33 G CA 0.209 45.318 45.100 0.015 0.000 0.665 33 G HN 0.214 nan 8.290 nan 0.000 0.528 37 E N 1.315 121.375 120.200 -0.234 0.000 2.106 37 E HA 0.140 4.491 4.350 0.001 0.000 0.192 37 E C 2.112 178.595 176.600 -0.194 0.000 0.984 37 E CA 1.561 57.703 56.400 -0.431 0.000 0.806 37 E CB -0.313 28.745 29.700 -1.070 0.000 0.750 37 E HN 0.693 nan 8.360 nan 0.000 0.458 38 A N 1.390 124.201 122.820 -0.014 0.000 1.877 38 A HA -0.236 4.085 4.320 0.001 0.000 0.216 38 A C 1.662 179.306 177.584 0.101 0.000 1.186 38 A CA 1.910 54.050 52.037 0.173 0.000 0.620 38 A CB -0.598 18.495 19.000 0.154 0.000 0.822 38 A HN 0.115 nan 8.150 nan 0.000 0.443 39 D N -0.654 119.769 120.400 0.038 0.000 2.123 39 D HA -0.162 4.479 4.640 0.001 0.000 0.196 39 D C 1.886 178.188 176.300 0.003 0.000 0.992 39 D CA 1.507 55.519 54.000 0.022 0.000 0.833 39 D CB -0.382 40.420 40.800 0.003 0.000 0.954 39 D HN 0.711 nan 8.370 nan 0.000 0.455 40 E N 0.508 120.696 120.200 -0.021 0.000 2.051 40 E HA -0.067 4.284 4.350 0.001 0.000 0.192 40 E C 0.953 177.522 176.600 -0.052 0.000 0.991 40 E CA 0.611 56.983 56.400 -0.046 0.000 0.799 40 E CB 0.069 29.728 29.700 -0.068 0.000 0.748 40 E HN 0.171 nan 8.360 nan 0.000 0.449 44 K N 1.326 121.554 120.400 -0.288 0.000 2.097 44 K HA 0.048 4.369 4.320 0.001 0.000 0.205 44 K C 2.132 178.492 176.600 -0.399 0.000 1.050 44 K CA 1.550 57.493 56.287 -0.573 0.000 0.938 44 K CB -0.176 31.558 32.500 -1.276 0.000 0.718 44 K HN 0.532 nan 8.250 nan 0.000 0.442 45 A N 1.882 124.612 122.820 -0.149 0.000 1.902 45 A HA -0.229 4.092 4.320 0.001 0.000 0.217 45 A C 2.062 179.705 177.584 0.099 0.000 1.181 45 A CA 1.836 53.961 52.037 0.146 0.000 0.623 45 A CB -0.369 18.738 19.000 0.178 0.000 0.818 45 A HN 0.167 nan 8.150 nan 0.000 0.443 46 K N 0.235 120.659 120.400 0.040 0.000 2.063 46 K HA -0.193 4.128 4.320 0.001 0.000 0.208 46 K C 1.824 178.451 176.600 0.045 0.000 1.048 46 K CA 2.086 58.398 56.287 0.041 0.000 0.928 46 K CB -0.283 32.226 32.500 0.015 0.000 0.713 46 K HN 0.623 nan 8.250 nan 0.000 0.442 47 E N -0.585 119.626 120.200 0.018 0.000 2.106 47 E HA -0.148 4.203 4.350 0.001 0.000 0.192 47 E C 1.946 178.600 176.600 0.090 0.000 0.984 47 E CA 1.015 57.435 56.400 0.033 0.000 0.806 47 E CB -0.145 29.551 29.700 -0.007 0.000 0.750 47 E HN 0.476 nan 8.360 nan 0.000 0.458 48 A N 0.932 123.834 122.820 0.136 0.000 1.930 48 A HA -0.134 4.187 4.320 0.001 0.000 0.217 48 A C 2.130 179.805 177.584 0.150 0.000 1.175 48 A CA 0.885 53.036 52.037 0.191 0.000 0.627 48 A CB -0.447 18.730 19.000 0.295 0.000 0.815 48 A HN 0.128 nan 8.150 nan 0.000 0.443 49 I N 0.227 120.876 120.570 0.131 0.000 2.252 49 I HA -0.259 3.912 4.170 0.001 0.000 0.245 49 I C 2.051 178.264 176.117 0.160 0.000 1.102 49 I CA 1.084 62.457 61.300 0.121 0.000 1.385 49 I CB -0.456 37.624 38.000 0.132 0.000 1.064 49 I HN 0.297 nan 8.210 nan 0.000 0.414 50 N N 0.817 119.586 118.700 0.114 0.000 2.094 50 N HA -0.198 4.542 4.740 0.001 0.000 0.191 50 N C 1.717 177.164 175.510 -0.105 0.000 1.023 50 N CA 1.297 54.340 53.050 -0.012 0.000 0.857 50 N CB -0.378 38.085 38.487 -0.041 0.000 1.013 50 N HN 0.391 nan 8.380 nan 0.000 0.426 51 E N 1.044 121.291 120.200 0.078 0.000 2.051 51 E HA -0.073 4.278 4.350 0.001 0.000 0.192 51 E C 1.996 178.734 176.600 0.231 0.000 0.991 51 E CA 0.942 57.457 56.400 0.192 0.000 0.799 51 E CB -0.375 29.463 29.700 0.231 0.000 0.748 51 E HN 0.350 nan 8.360 nan 0.000 0.449 52 A N 1.859 124.818 122.820 0.231 0.000 1.908 52 A HA -0.224 4.097 4.320 0.001 0.000 0.218 52 A C 2.035 179.723 177.584 0.174 0.000 1.181 52 A CA 1.535 53.728 52.037 0.260 0.000 0.627 52 A CB -0.877 18.175 19.000 0.087 0.000 0.818 52 A HN 0.271 nan 8.150 nan 0.000 0.445 53 H N -0.767 118.316 119.070 0.022 0.000 2.390 53 H HA -0.158 4.398 4.556 0.001 0.000 0.298 53 H C 2.032 177.327 175.328 -0.055 0.000 1.106 53 H CA 1.922 57.938 56.048 -0.053 0.000 1.297 53 H CB -0.252 29.413 29.762 -0.162 0.000 1.375 53 H HN 0.615 nan 8.280 nan 0.000 0.509 54 H N -0.467 118.651 119.070 0.080 0.000 2.387 54 H HA -0.117 4.440 4.556 0.001 0.000 0.299 54 H C 2.290 177.538 175.328 -0.134 0.000 1.099 54 H CA 1.035 57.025 56.048 -0.097 0.000 1.315 54 H CB -0.564 29.039 29.762 -0.264 0.000 1.380 54 H HN 0.298 nan 8.280 nan 0.000 0.513 55 F N 1.005 121.055 119.950 0.168 0.000 2.146 55 F HA -0.146 4.382 4.527 0.001 0.000 0.298 55 F C 2.857 178.698 175.800 0.068 0.000 1.096 55 F CA 1.129 59.188 58.000 0.098 0.000 1.275 55 F CB -0.504 38.539 39.000 0.071 0.000 1.008 55 F HN 0.094 nan 8.300 nan 0.000 0.480 56 Q N 0.490 120.427 119.800 0.229 0.000 2.061 56 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 56 Q C 2.052 178.123 176.000 0.119 0.000 0.984 56 Q CA 2.676 58.558 55.803 0.132 0.000 0.846 56 Q CB -0.863 27.918 28.738 0.072 0.000 0.902 56 Q HN 0.329 nan 8.270 nan 0.000 0.421 57 T N 0.450 115.080 114.554 0.127 0.000 2.746 57 T HA -0.180 4.170 4.350 0.001 0.000 0.267 57 T C 1.534 176.285 174.700 0.085 0.000 1.039 57 T CA 1.420 63.581 62.100 0.101 0.000 1.142 57 T CB -0.311 68.619 68.868 0.103 0.000 0.866 57 T HN 0.481 nan 8.240 nan 0.000 0.444 58 E N 0.572 120.828 120.200 0.094 0.000 2.070 58 E HA -0.136 4.214 4.350 0.001 0.000 0.197 58 E C 2.141 178.790 176.600 0.081 0.000 1.004 58 E CA 1.003 57.452 56.400 0.082 0.000 0.805 58 E CB -0.241 29.517 29.700 0.097 0.000 0.744 58 E HN 0.419 nan 8.360 nan 0.000 0.451 59 L N 0.377 121.657 121.223 0.096 0.000 1.989 59 L HA -0.239 4.101 4.340 0.001 0.000 0.211 59 L C 2.547 179.450 176.870 0.055 0.000 1.071 59 L CA 1.266 56.150 54.840 0.074 0.000 0.749 59 L CB -0.399 41.703 42.059 0.072 0.000 0.890 59 L HN 0.261 nan 8.230 nan 0.000 0.431 60 I N -0.348 120.256 120.570 0.056 0.000 2.226 60 I HA -0.330 3.841 4.170 0.001 0.000 0.245 60 I C 2.817 178.957 176.117 0.039 0.000 1.100 60 I CA 1.554 62.880 61.300 0.044 0.000 1.374 60 I CB -0.427 37.601 38.000 0.046 0.000 1.057 60 I HN 0.449 nan 8.210 nan 0.000 0.413 61 Q N 1.187 121.013 119.800 0.042 0.000 2.084 61 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 61 Q C 2.167 178.185 176.000 0.030 0.000 0.978 61 Q CA 2.180 58.003 55.803 0.034 0.000 0.844 61 Q CB -0.549 28.209 28.738 0.034 0.000 0.898 61 Q HN 0.534 nan 8.270 nan 0.000 0.426 62 S N 0.483 116.204 115.700 0.035 0.000 2.399 62 S HA -0.170 4.300 4.470 0.001 0.000 0.231 62 S C 1.736 176.352 174.600 0.027 0.000 1.022 62 S CA 1.223 59.441 58.200 0.032 0.000 0.983 62 S CB -0.237 62.986 63.200 0.038 0.000 0.803 62 S HN 0.500 nan 8.310 nan 0.000 0.480 63 E N 1.350 121.567 120.200 0.027 0.000 2.152 63 E HA 0.077 4.428 4.350 0.001 0.000 0.192 63 E C 2.386 178.998 176.600 0.019 0.000 0.983 63 E CA 0.739 57.152 56.400 0.022 0.000 0.818 63 E CB -0.318 29.395 29.700 0.022 0.000 0.758 63 E HN 0.715 nan 8.360 nan 0.000 0.467 64 A N 1.428 124.260 122.820 0.020 0.000 1.933 64 A HA -0.170 4.151 4.320 0.001 0.000 0.218 64 A C 2.044 179.637 177.584 0.015 0.000 1.175 64 A CA 1.064 53.111 52.037 0.017 0.000 0.628 64 A CB -0.270 18.741 19.000 0.019 0.000 0.814 64 A HN 0.067 nan 8.150 nan 0.000 0.444 65 R N -1.833 118.677 120.500 0.016 0.000 2.075 65 R HA 0.060 4.400 4.340 0.001 0.000 0.232 65 R C 1.436 177.744 176.300 0.013 0.000 1.126 65 R CA 1.118 57.227 56.100 0.014 0.000 0.963 65 R CB -0.117 30.192 30.300 0.015 0.000 0.858 65 R HN 0.671 nan 8.270 nan 0.000 0.435 66 G N 0.082 108.890 108.800 0.014 0.000 2.834 66 G HA2 -0.138 3.823 3.960 0.001 0.000 0.217 66 G HA3 -0.138 3.823 3.960 0.001 0.000 0.217 66 G C -0.659 174.249 174.900 0.014 0.000 0.974 66 G CA -0.666 44.441 45.100 0.013 0.000 0.826 66 G HN 0.201 nan 8.290 nan 0.000 0.584 67 E N 1.250 121.459 120.200 0.016 0.000 2.029 67 E HA 0.312 4.663 4.350 0.001 0.000 0.276 67 E C 0.060 176.670 176.600 0.018 0.000 1.163 67 E CA -0.239 56.172 56.400 0.018 0.000 0.909 67 E CB 0.806 30.519 29.700 0.021 0.000 1.046 67 E HN 0.112 nan 8.360 nan 0.000 0.406 68 K N 2.572 122.981 120.400 0.015 0.000 2.363 68 K HA 0.049 4.370 4.320 0.001 0.000 0.289 68 K C -0.573 176.036 176.600 0.015 0.000 1.063 68 K CA 0.108 56.403 56.287 0.014 0.000 0.967 68 K CB 0.362 32.869 32.500 0.011 0.000 0.987 68 K HN 0.243 nan 8.250 nan 0.000 0.473 69 T N 4.115 118.679 114.554 0.016 0.000 2.913 69 T HA 0.125 4.476 4.350 0.001 0.000 0.297 69 T C -0.376 174.331 174.700 0.012 0.000 1.029 69 T CA -0.642 61.468 62.100 0.017 0.000 1.104 69 T CB 0.640 69.519 68.868 0.019 0.000 0.964 69 T HN 0.400 nan 8.240 nan 0.000 0.532 70 E N 2.291 122.498 120.200 0.012 0.000 2.217 70 E HA 0.205 4.556 4.350 0.001 0.000 0.279 70 E C -0.191 176.410 176.600 0.002 0.000 1.068 70 E CA -0.276 56.129 56.400 0.008 0.000 0.882 70 E CB 0.120 29.826 29.700 0.010 0.000 1.039 70 E HN 0.335 nan 8.360 nan 0.000 0.418 71 I N 3.092 123.662 120.570 -0.000 0.000 2.337 71 I HA 0.150 4.321 4.170 0.001 0.000 0.291 71 I C 0.411 176.522 176.117 -0.010 0.000 1.046 71 I CA -0.262 61.035 61.300 -0.005 0.000 1.324 71 I CB -0.143 37.855 38.000 -0.003 0.000 1.409 71 I HN 0.433 nan 8.210 nan 0.000 0.494 72 S N 4.981 120.671 115.700 -0.018 0.000 2.638 72 S HA 0.551 5.022 4.470 0.001 0.000 0.302 72 S C 0.877 175.460 174.600 -0.028 0.000 1.096 72 S CA -0.796 57.388 58.200 -0.025 0.000 0.953 72 S CB 2.168 65.346 63.200 -0.037 0.000 1.107 72 S HN 0.244 nan 8.310 nan 0.000 0.503 73 V N 1.109 121.003 119.914 -0.032 0.000 2.407 73 V HA -0.119 4.002 4.120 0.001 0.000 0.248 73 V C 2.315 178.395 176.094 -0.023 0.000 1.055 73 V CA 1.851 64.133 62.300 -0.031 0.000 1.049 73 V CB -0.991 30.803 31.823 -0.048 0.000 0.662 73 V HN 0.814 nan 8.190 nan 0.000 0.455 74 L N -0.428 120.761 121.223 -0.057 0.000 2.083 74 L HA -0.120 4.221 4.340 0.001 0.000 0.209 74 L C 2.180 179.016 176.870 -0.058 0.000 1.083 74 L CA 1.740 56.535 54.840 -0.075 0.000 0.752 74 L CB -0.551 41.381 42.059 -0.211 0.000 0.899 74 L HN 0.325 nan 8.230 nan 0.000 0.433 75 L N -0.528 120.654 121.223 -0.067 0.000 2.017 75 L HA -0.201 4.140 4.340 0.001 0.000 0.208 75 L C 2.314 179.172 176.870 -0.021 0.000 1.073 75 L CA 1.926 56.735 54.840 -0.051 0.000 0.745 75 L CB -0.533 41.503 42.059 -0.038 0.000 0.894 75 L HN 0.268 nan 8.230 nan 0.000 0.432 76 I N -0.988 119.580 120.570 -0.004 0.000 2.208 76 I HA -0.333 3.838 4.170 0.001 0.000 0.245 76 I C 2.533 178.661 176.117 0.019 0.000 1.097 76 I CA 1.597 62.899 61.300 0.004 0.000 1.363 76 I CB -0.539 37.465 38.000 0.006 0.000 1.051 76 I HN 0.439 nan 8.210 nan 0.000 0.413 77 H N 1.076 120.105 119.070 -0.068 0.000 2.326 77 H HA -0.094 4.463 4.556 0.001 0.000 0.301 77 H C 2.189 177.495 175.328 -0.036 0.000 1.081 77 H CA 1.672 57.674 56.048 -0.076 0.000 1.334 77 H CB -0.086 29.642 29.762 -0.057 0.000 1.385 77 H HN 0.276 nan 8.280 nan 0.000 0.504 78 A N 0.414 123.215 122.820 -0.031 0.000 1.908 78 A HA -0.243 4.078 4.320 0.001 0.000 0.218 78 A C 2.290 179.833 177.584 -0.068 0.000 1.181 78 A CA 1.918 53.918 52.037 -0.062 0.000 0.627 78 A CB -0.603 18.351 19.000 -0.077 0.000 0.818 78 A HN 0.655 nan 8.150 nan 0.000 0.445 79 Q N -0.674 119.089 119.800 -0.061 0.000 2.167 79 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 79 Q C 1.416 177.369 176.000 -0.079 0.000 0.970 79 Q CA 1.290 57.060 55.803 -0.054 0.000 0.855 79 Q CB -0.183 28.535 28.738 -0.034 0.000 0.911 79 Q HN 0.604 nan 8.270 nan 0.000 0.438 80 D N -0.194 120.131 120.400 -0.125 0.000 2.117 80 D HA -0.158 4.483 4.640 0.001 0.000 0.197 80 D C 1.811 177.980 176.300 -0.219 0.000 0.987 80 D CA 1.101 54.993 54.000 -0.180 0.000 0.829 80 D CB -0.164 40.498 40.800 -0.231 0.000 0.961 80 D HN 0.306 nan 8.370 nan 0.000 0.460 81 H N 0.005 118.928 119.070 -0.244 0.000 2.387 81 H HA -0.036 4.520 4.556 0.001 0.000 0.299 81 H C 1.261 176.512 175.328 -0.128 0.000 1.090 81 H CA 0.219 56.139 56.048 -0.214 0.000 1.332 81 H CB -0.399 29.200 29.762 -0.271 0.000 1.386 81 H HN 0.134 nan 8.280 nan 0.000 0.516 85 A N 1.273 124.113 122.820 0.034 0.000 1.877 85 A HA 0.076 4.397 4.320 0.001 0.000 0.216 85 A C 2.027 179.638 177.584 0.045 0.000 1.186 85 A CA 1.481 53.543 52.037 0.042 0.000 0.620 85 A CB -0.888 18.131 19.000 0.033 0.000 0.822 85 A HN 0.404 nan 8.150 nan 0.000 0.443 86 I N -0.629 119.958 120.570 0.028 0.000 2.179 86 I HA -0.235 3.936 4.170 0.001 0.000 0.242 86 I C 2.592 178.738 176.117 0.049 0.000 1.088 86 I CA 1.825 63.150 61.300 0.041 0.000 1.357 86 I CB -0.515 37.502 38.000 0.029 0.000 1.051 86 I HN 0.255 nan 8.210 nan 0.000 0.409 87 T N 0.217 114.795 114.554 0.039 0.000 2.812 87 T HA -0.089 4.262 4.350 0.001 0.000 0.264 87 T C 1.999 176.734 174.700 0.059 0.000 1.042 87 T CA 1.079 63.203 62.100 0.041 0.000 1.140 87 T CB -0.126 68.760 68.868 0.030 0.000 0.870 87 T HN 0.086 nan 8.240 nan 0.000 0.445 88 V N 1.755 121.710 119.914 0.068 0.000 2.343 88 V HA -0.169 3.952 4.120 0.001 0.000 0.247 88 V C 2.504 178.662 176.094 0.106 0.000 1.051 88 V CA 1.632 63.987 62.300 0.093 0.000 1.036 88 V CB -0.532 31.338 31.823 0.079 0.000 0.654 88 V HN 0.441 nan 8.190 nan 0.000 0.451 89 K N 0.192 120.646 120.400 0.091 0.000 2.002 89 K HA -0.230 4.091 4.320 0.001 0.000 0.209 89 K C 2.135 178.788 176.600 0.088 0.000 1.048 89 K CA 2.010 58.355 56.287 0.097 0.000 0.930 89 K CB -0.170 32.385 32.500 0.092 0.000 0.714 89 K HN 0.564 nan 8.250 nan 0.000 0.438 90 E N 0.379 120.620 120.200 0.068 0.000 2.150 90 E HA -0.154 4.197 4.350 0.001 0.000 0.193 90 E C 2.038 178.658 176.600 0.034 0.000 0.985 90 E CA 1.004 57.432 56.400 0.047 0.000 0.814 90 E CB 0.032 29.752 29.700 0.033 0.000 0.752 90 E HN 0.362 nan 8.360 nan 0.000 0.466 91 L N 0.084 121.334 121.223 0.046 0.000 2.375 91 L HA 0.080 4.421 4.340 0.001 0.000 0.215 91 L C 2.462 179.398 176.870 0.110 0.000 1.108 91 L CA 0.222 55.063 54.840 0.002 0.000 0.830 91 L CB -0.214 41.845 42.059 0.001 0.000 0.959 91 L HN 0.078 nan 8.230 nan 0.000 0.457 92 A N 0.733 123.685 122.820 0.220 0.000 1.902 92 A HA -0.198 4.123 4.320 0.001 0.000 0.217 92 A C 2.576 180.303 177.584 0.239 0.000 1.181 92 A CA 1.789 54.010 52.037 0.307 0.000 0.623 92 A CB -0.597 18.525 19.000 0.202 0.000 0.818 92 A HN 0.367 nan 8.150 nan 0.000 0.443 93 A N -0.276 122.626 122.820 0.137 0.000 1.908 93 A HA -0.196 4.124 4.320 0.001 0.000 0.218 93 A C 1.934 179.564 177.584 0.077 0.000 1.181 93 A CA 1.826 53.923 52.037 0.099 0.000 0.627 93 A CB -0.466 18.570 19.000 0.060 0.000 0.818 93 A HN 0.496 nan 8.150 nan 0.000 0.445 94 E N -0.747 119.456 120.200 0.005 0.000 2.106 94 E HA -0.151 4.200 4.350 0.001 0.000 0.192 94 E C 1.742 178.303 176.600 -0.066 0.000 0.984 94 E CA 0.933 57.281 56.400 -0.086 0.000 0.806 94 E CB -0.489 29.083 29.700 -0.213 0.000 0.750 94 E HN 0.668 nan 8.360 nan 0.000 0.458 95 F N 1.035 121.027 119.950 0.070 0.000 2.102 95 F HA -0.111 4.417 4.527 0.001 0.000 0.298 95 F C 2.419 178.343 175.800 0.208 0.000 1.105 95 F CA 0.734 58.798 58.000 0.107 0.000 1.239 95 F CB -0.634 38.468 39.000 0.170 0.000 0.991 95 F HN -0.046 nan 8.300 nan 0.000 0.474 96 I N -0.184 120.624 120.570 0.397 0.000 2.208 96 I HA -0.314 3.856 4.170 0.001 0.000 0.245 96 I C 2.049 178.306 176.117 0.235 0.000 1.097 96 I CA 1.429 62.924 61.300 0.324 0.000 1.363 96 I CB -0.521 37.605 38.000 0.209 0.000 1.051 96 I HN 0.038 nan 8.210 nan 0.000 0.413 97 D N 0.836 121.323 120.400 0.144 0.000 2.133 97 D HA -0.175 4.466 4.640 0.001 0.000 0.195 97 D C 2.299 178.639 176.300 0.067 0.000 0.997 97 D CA 1.281 55.331 54.000 0.083 0.000 0.840 97 D CB -0.285 40.536 40.800 0.036 0.000 0.947 97 D HN 0.284 nan 8.370 nan 0.000 0.452 98 L N -0.535 120.717 121.223 0.048 0.000 2.017 98 L HA -0.213 4.128 4.340 0.001 0.000 0.208 98 L C 2.359 179.206 176.870 -0.038 0.000 1.073 98 L CA 1.046 55.867 54.840 -0.033 0.000 0.745 98 L CB -0.368 41.630 42.059 -0.101 0.000 0.894 98 L HN 0.084 nan 8.230 nan 0.000 0.432 99 Y N 0.256 120.612 120.300 0.093 0.000 2.181 99 Y HA -0.259 4.292 4.550 0.001 0.000 0.288 99 Y C 2.587 178.520 175.900 0.055 0.000 1.146 99 Y CA 1.353 59.497 58.100 0.075 0.000 1.164 99 Y CB -0.335 38.174 38.460 0.082 0.000 0.982 99 Y HN 0.059 nan 8.280 nan 0.000 0.515 100 K N 0.112 120.634 120.400 0.202 0.000 2.057 100 K HA -0.228 4.093 4.320 0.001 0.000 0.207 100 K C 2.154 178.802 176.600 0.080 0.000 1.049 100 K CA 1.603 57.962 56.287 0.121 0.000 0.931 100 K CB -0.177 32.379 32.500 0.094 0.000 0.714 100 K HN 0.192 nan 8.250 nan 0.000 0.440 101 K N 1.151 121.586 120.400 0.060 0.000 2.057 101 K HA -0.094 4.226 4.320 0.001 0.000 0.207 101 K C 2.079 178.696 176.600 0.030 0.000 1.049 101 K CA 0.958 57.264 56.287 0.031 0.000 0.931 101 K CB -0.003 32.503 32.500 0.011 0.000 0.714 101 K HN 0.031 nan 8.250 nan 0.000 0.440 102 L N 0.721 121.964 121.223 0.032 0.000 2.083 102 L HA -0.164 4.177 4.340 0.001 0.000 0.209 102 L C 2.124 179.026 176.870 0.053 0.000 1.083 102 L CA 1.047 55.906 54.840 0.032 0.000 0.752 102 L CB -0.213 41.858 42.059 0.020 0.000 0.899 102 L HN 0.123 nan 8.230 nan 0.000 0.433 103 E N 0.063 120.308 120.200 0.076 0.000 2.208 103 E HA -0.094 4.257 4.350 0.001 0.000 0.193 103 E C 2.159 178.786 176.600 0.046 0.000 0.988 103 E CA 1.052 57.492 56.400 0.067 0.000 0.828 103 E CB -0.267 29.481 29.700 0.080 0.000 0.763 103 E HN 0.391 nan 8.360 nan 0.000 0.478 104 A N 0.504 123.349 122.820 0.041 0.000 2.168 104 A HA -0.098 4.223 4.320 0.001 0.000 0.215 104 A C 1.772 179.370 177.584 0.022 0.000 1.152 104 A CA 0.880 52.935 52.037 0.029 0.000 0.716 104 A CB -0.115 18.901 19.000 0.027 0.000 0.794 104 A HN 0.049 nan 8.150 nan 0.000 0.465 105 K N -1.186 119.228 120.400 0.023 0.000 2.211 105 K HA 0.262 4.583 4.320 0.001 0.000 0.201 105 K C 0.914 177.525 176.600 0.019 0.000 1.052 105 K CA 0.779 57.077 56.287 0.018 0.000 0.973 105 K CB 0.175 32.684 32.500 0.015 0.000 0.766 105 K HN 0.479 nan 8.250 nan 0.000 0.466 106 G N 0.000 108.814 108.800 0.024 0.000 5.446 106 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 106 G CA 0.000 45.114 45.100 0.023 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925