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 3e3v_1_A DATA FIRST_RESID 55 DATA SEQUENCE LADDISKGYN AALNYLSYQL RTRKEVEDKL RSLDIHEDYI SEIINKLIDL DATA SEQUENCE DLINDKNYAE SYVRTMMNTS DKGPKVIKLN LSKKGIDDNI AEDALILYTD DATA SEQUENCE KLQVEKGVTL AEKLANRYSH DSYRNKQNKI KQSLLTKGFS YDIIDTIIQE DATA SEQUENCE LDLI 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 55 L HA 0.000 nan 4.340 nan 0.000 0.249 55 L C 0.000 176.797 176.870 -0.122 0.000 1.165 55 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 55 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 56 A N -0.049 122.721 122.820 -0.084 0.000 2.218 56 A HA -0.022 4.327 4.320 0.048 0.000 0.209 56 A C 1.224 178.751 177.584 -0.095 0.000 1.168 56 A CA 0.970 52.950 52.037 -0.096 0.000 0.804 56 A CB -0.518 18.459 19.000 -0.037 0.000 0.834 56 A HN 0.730 nan 8.150 nan 0.000 0.482 57 D N -0.556 119.794 120.400 -0.084 0.000 2.355 57 D HA -0.116 4.552 4.640 0.048 0.000 0.218 57 D C 0.865 177.108 176.300 -0.096 0.000 1.004 57 D CA 0.863 54.825 54.000 -0.064 0.000 0.880 57 D CB -0.095 40.679 40.800 -0.043 0.000 0.911 57 D HN 0.274 nan 8.370 nan 0.000 0.528 58 D N 1.326 121.623 120.400 -0.172 0.000 2.091 58 D HA -0.032 4.636 4.640 0.048 0.000 0.199 58 D C 2.271 178.426 176.300 -0.242 0.000 0.980 58 D CA 0.678 54.542 54.000 -0.227 0.000 0.831 58 D CB -0.125 40.452 40.800 -0.371 0.000 0.987 58 D HN 0.211 nan 8.370 nan 0.000 0.460 59 I N 0.076 120.458 120.570 -0.315 0.000 2.361 59 I HA -0.221 3.978 4.170 0.048 0.000 0.251 59 I C 2.446 178.536 176.117 -0.045 0.000 1.133 59 I CA 0.760 61.930 61.300 -0.217 0.000 1.413 59 I CB -0.284 37.632 38.000 -0.141 0.000 1.073 59 I HN 0.004 nan 8.210 nan 0.000 0.424 60 S N 1.132 116.836 115.700 0.007 0.000 2.355 60 S HA -0.176 4.323 4.470 0.048 0.000 0.222 60 S C 2.039 176.671 174.600 0.054 0.000 1.031 60 S CA 1.344 59.595 58.200 0.085 0.000 0.993 60 S CB -0.060 63.160 63.200 0.033 0.000 0.859 60 S HN 0.349 nan 8.310 nan 0.000 0.453 61 K N 0.279 120.672 120.400 -0.011 0.000 2.147 61 K HA -0.022 4.327 4.320 0.048 0.000 0.205 61 K C 2.255 178.839 176.600 -0.027 0.000 1.049 61 K CA 1.058 57.333 56.287 -0.019 0.000 0.936 61 K CB -0.592 31.881 32.500 -0.044 0.000 0.722 61 K HN 0.512 nan 8.250 nan 0.000 0.446 62 G N 0.389 109.146 108.800 -0.071 0.000 2.402 62 G HA2 -0.239 3.750 3.960 0.048 0.000 0.216 62 G HA3 -0.239 3.750 3.960 0.048 0.000 0.216 62 G C 1.136 175.982 174.900 -0.090 0.000 1.162 62 G CA 0.599 45.627 45.100 -0.120 0.000 0.777 62 G HN 0.188 nan 8.290 nan 0.000 0.539 63 Y N 0.955 121.250 120.300 -0.008 0.000 2.293 63 Y HA -0.077 4.501 4.550 0.048 0.000 0.291 63 Y C 2.681 178.586 175.900 0.008 0.000 1.137 63 Y CA 1.017 59.120 58.100 0.005 0.000 1.202 63 Y CB -0.299 38.162 38.460 0.001 0.000 0.990 63 Y HN 0.260 nan 8.280 nan 0.000 0.537 64 N N 0.163 118.954 118.700 0.153 0.000 2.106 64 N HA -0.177 4.592 4.740 0.048 0.000 0.188 64 N C 1.988 177.540 175.510 0.069 0.000 1.029 64 N CA 1.247 54.351 53.050 0.091 0.000 0.848 64 N CB -0.100 38.420 38.487 0.055 0.000 1.007 64 N HN 0.324 nan 8.380 nan 0.000 0.423 65 A N 0.929 123.773 122.820 0.040 0.000 1.972 65 A HA 0.053 4.402 4.320 0.048 0.000 0.219 65 A C 2.392 180.015 177.584 0.066 0.000 1.169 65 A CA 1.649 53.699 52.037 0.022 0.000 0.635 65 A CB -0.781 18.198 19.000 -0.035 0.000 0.810 65 A HN 0.502 nan 8.150 nan 0.000 0.446 66 A N -0.471 122.398 122.820 0.081 0.000 1.877 66 A HA -0.021 4.327 4.320 0.048 0.000 0.216 66 A C 1.987 179.669 177.584 0.163 0.000 1.186 66 A CA 1.651 53.770 52.037 0.137 0.000 0.620 66 A CB -0.553 18.518 19.000 0.118 0.000 0.822 66 A HN 0.413 nan 8.150 nan 0.000 0.443 67 L N 0.186 121.489 121.223 0.133 0.000 2.291 67 L HA -0.096 4.273 4.340 0.048 0.000 0.214 67 L C 2.078 179.005 176.870 0.096 0.000 1.120 67 L CA 1.308 56.211 54.840 0.105 0.000 0.799 67 L CB -0.619 41.490 42.059 0.084 0.000 0.925 67 L HN 0.462 nan 8.230 nan 0.000 0.446 68 N N -1.583 117.182 118.700 0.109 0.000 2.109 68 N HA -0.241 4.527 4.740 0.048 0.000 0.188 68 N C 1.759 177.358 175.510 0.148 0.000 1.034 68 N CA 0.878 53.989 53.050 0.102 0.000 0.846 68 N CB -0.221 38.319 38.487 0.087 0.000 1.010 68 N HN 0.198 nan 8.380 nan 0.000 0.425 69 Y N 1.679 121.990 120.300 0.018 0.000 2.315 69 Y HA -0.066 4.513 4.550 0.048 0.000 0.288 69 Y C 1.663 177.577 175.900 0.025 0.000 1.154 69 Y CA 1.162 59.272 58.100 0.017 0.000 1.229 69 Y CB -0.100 38.365 38.460 0.009 0.000 0.980 69 Y HN 0.053 nan 8.280 nan 0.000 0.540 70 L N -1.216 120.034 121.223 0.044 0.000 2.408 70 L HA -0.044 4.325 4.340 0.048 0.000 0.215 70 L C 2.545 179.407 176.870 -0.014 0.000 1.081 70 L CA 0.822 55.640 54.840 -0.037 0.000 0.840 70 L CB -0.571 41.498 42.059 0.017 0.000 1.002 70 L HN 0.158 nan 8.230 nan 0.000 0.468 71 S N -0.528 115.183 115.700 0.018 0.000 2.383 71 S HA -0.271 4.228 4.470 0.048 0.000 0.229 71 S C 2.125 176.727 174.600 0.003 0.000 1.030 71 S CA 1.696 59.905 58.200 0.015 0.000 1.002 71 S CB -1.138 62.078 63.200 0.026 0.000 0.829 71 S HN 0.461 nan 8.310 nan 0.000 0.467 72 Y N 1.488 121.786 120.300 -0.002 0.000 2.433 72 Y HA 0.293 4.872 4.550 0.048 0.000 0.250 72 Y C 1.924 177.808 175.900 -0.027 0.000 1.027 72 Y CA 0.542 58.638 58.100 -0.008 0.000 1.040 72 Y CB -1.204 37.256 38.460 0.001 0.000 1.033 72 Y HN 0.450 nan 8.280 nan 0.000 0.469 73 Q N -0.608 119.158 119.800 -0.056 0.000 2.185 73 Q HA 0.511 4.879 4.340 0.048 0.000 0.225 73 Q C -1.410 174.552 176.000 -0.064 0.000 0.983 73 Q CA -0.744 55.025 55.803 -0.058 0.000 0.950 73 Q CB 1.487 30.188 28.738 -0.062 0.000 1.176 73 Q HN 0.587 nan 8.270 nan 0.000 0.510 74 L N 0.979 122.198 121.223 -0.006 0.000 2.357 74 L HA 0.344 4.713 4.340 0.048 0.000 0.273 74 L C -0.840 176.118 176.870 0.147 0.000 1.080 74 L CA 0.256 55.139 54.840 0.071 0.000 0.803 74 L CB 0.744 42.850 42.059 0.078 0.000 1.174 74 L HN 0.446 nan 8.230 nan 0.000 0.443 75 R N 1.207 121.749 120.500 0.071 0.000 2.673 75 R HA 0.464 4.832 4.340 0.048 0.000 0.281 75 R C -0.578 175.552 176.300 -0.283 0.000 0.991 75 R CA -0.672 55.348 56.100 -0.134 0.000 0.896 75 R CB 1.500 31.620 30.300 -0.299 0.000 1.201 75 R HN 0.780 nan 8.270 nan 0.000 0.457 76 T N -1.932 112.249 114.554 -0.622 0.000 2.813 76 T HA 0.148 4.526 4.350 0.048 0.000 0.297 76 T C 1.349 175.911 174.700 -0.230 0.000 1.036 76 T CA -0.499 61.257 62.100 -0.574 0.000 1.044 76 T CB 1.491 69.988 68.868 -0.618 0.000 0.993 76 T HN 0.670 nan 8.240 nan 0.000 0.535 77 R N 0.726 121.135 120.500 -0.150 0.000 2.083 77 R HA -0.126 4.243 4.340 0.048 0.000 0.237 77 R C 2.403 178.670 176.300 -0.054 0.000 1.137 77 R CA 1.736 57.795 56.100 -0.068 0.000 0.951 77 R CB -0.352 29.920 30.300 -0.047 0.000 0.851 77 R HN 0.790 nan 8.270 nan 0.000 0.434 78 K N 0.400 120.753 120.400 -0.079 0.000 2.097 78 K HA -0.175 4.174 4.320 0.048 0.000 0.206 78 K C 1.833 178.413 176.600 -0.033 0.000 1.049 78 K CA 1.779 58.032 56.287 -0.057 0.000 0.933 78 K CB 0.027 32.485 32.500 -0.069 0.000 0.717 78 K HN 0.352 nan 8.250 nan 0.000 0.442 79 E N -0.182 119.995 120.200 -0.038 0.000 2.110 79 E HA -0.167 4.212 4.350 0.048 0.000 0.193 79 E C 1.873 178.586 176.600 0.189 0.000 0.988 79 E CA 1.348 57.785 56.400 0.062 0.000 0.804 79 E CB 0.177 29.898 29.700 0.035 0.000 0.745 79 E HN 0.118 nan 8.360 nan 0.000 0.458 80 V N 0.642 120.655 119.914 0.165 0.000 2.446 80 V HA -0.160 3.989 4.120 0.048 0.000 0.244 80 V C 2.137 178.251 176.094 0.033 0.000 1.039 80 V CA 1.378 63.784 62.300 0.176 0.000 1.045 80 V CB -0.339 31.575 31.823 0.151 0.000 0.681 80 V HN 0.192 nan 8.190 nan 0.000 0.459 81 E N 1.103 121.309 120.200 0.010 0.000 2.130 81 E HA -0.252 4.127 4.350 0.048 0.000 0.196 81 E C 0.625 177.205 176.600 -0.033 0.000 0.998 81 E CA 1.636 58.026 56.400 -0.017 0.000 0.806 81 E CB 0.005 29.692 29.700 -0.021 0.000 0.738 81 E HN 0.895 nan 8.360 nan 0.000 0.459 82 D N -1.211 119.168 120.400 -0.035 0.000 3.010 82 D HA 0.102 4.770 4.640 0.048 0.000 0.347 82 D C 0.412 176.662 176.300 -0.084 0.000 1.340 82 D CA -0.332 53.637 54.000 -0.052 0.000 0.858 82 D CB 0.847 41.622 40.800 -0.041 0.000 1.111 82 D HN -0.085 nan 8.370 nan 0.000 0.482 83 K N 0.014 120.339 120.400 -0.126 0.000 2.544 83 K HA 0.299 4.648 4.320 0.048 0.000 0.213 83 K C 0.849 177.326 176.600 -0.206 0.000 1.392 83 K CA 0.146 56.285 56.287 -0.247 0.000 0.980 83 K CB 0.006 32.207 32.500 -0.498 0.000 1.177 83 K HN 0.220 nan 8.250 nan 0.000 0.570 84 L N 0.412 121.553 121.223 -0.137 0.000 2.418 84 L HA 0.166 4.535 4.340 0.048 0.000 0.218 84 L C 1.837 178.644 176.870 -0.105 0.000 1.125 84 L CA 0.551 55.323 54.840 -0.114 0.000 0.835 84 L CB -0.070 41.937 42.059 -0.088 0.000 0.953 84 L HN 0.063 nan 8.230 nan 0.000 0.454 85 R N -0.749 119.692 120.500 -0.097 0.000 2.200 85 R HA 0.026 4.394 4.340 0.048 0.000 0.208 85 R C 2.110 178.356 176.300 -0.090 0.000 1.033 85 R CA 0.531 56.579 56.100 -0.087 0.000 1.000 85 R CB 0.011 30.271 30.300 -0.067 0.000 0.906 85 R HN 0.139 nan 8.270 nan 0.000 0.462 86 S N 0.750 116.387 115.700 -0.105 0.000 2.603 86 S HA 0.076 4.575 4.470 0.048 0.000 0.229 86 S C 1.094 175.637 174.600 -0.095 0.000 0.972 86 S CA 0.664 58.804 58.200 -0.100 0.000 0.935 86 S CB 0.130 63.254 63.200 -0.126 0.000 0.769 86 S HN 0.256 nan 8.310 nan 0.000 0.536 87 L N 0.417 121.579 121.223 -0.101 0.000 3.184 87 L HA 0.362 4.731 4.340 0.048 0.000 0.283 87 L C -0.293 176.516 176.870 -0.103 0.000 1.218 87 L CA -0.245 54.539 54.840 -0.094 0.000 1.028 87 L CB -0.144 41.858 42.059 -0.096 0.000 1.400 87 L HN -0.010 nan 8.230 nan 0.000 0.591 88 D N 2.430 122.762 120.400 -0.113 0.000 2.927 88 D HA -0.197 4.472 4.640 0.048 0.000 0.236 88 D C -0.619 175.540 176.300 -0.234 0.000 1.163 88 D CA 0.783 54.691 54.000 -0.154 0.000 0.801 88 D CB -0.718 40.007 40.800 -0.125 0.000 0.975 88 D HN 0.332 nan 8.370 nan 0.000 0.413 89 I N 3.203 123.648 120.570 -0.209 0.000 2.436 89 I HA 0.201 4.400 4.170 0.048 0.000 0.289 89 I C 0.904 176.925 176.117 -0.160 0.000 1.010 89 I CA -1.019 60.171 61.300 -0.183 0.000 1.098 89 I CB 1.507 39.459 38.000 -0.081 0.000 1.266 89 I HN 0.095 nan 8.210 nan 0.000 0.434 90 H N 4.515 123.656 119.070 0.117 0.000 2.852 90 H HA 0.016 4.601 4.556 0.048 0.000 0.362 90 H C 0.607 175.910 175.328 -0.042 0.000 1.122 90 H CA 0.075 56.133 56.048 0.017 0.000 1.419 90 H CB 0.843 30.583 29.762 -0.037 0.000 1.401 90 H HN 0.554 nan 8.280 nan 0.000 0.609 91 E N 1.492 121.724 120.200 0.053 0.000 2.209 91 E HA -0.142 4.236 4.350 0.048 0.000 0.196 91 E C 1.136 177.693 176.600 -0.072 0.000 0.993 91 E CA 1.235 57.626 56.400 -0.014 0.000 0.819 91 E CB -0.100 29.587 29.700 -0.021 0.000 0.745 91 E HN 0.631 nan 8.360 nan 0.000 0.477 92 D N -1.190 119.105 120.400 -0.175 0.000 2.117 92 D HA -0.185 4.484 4.640 0.048 0.000 0.197 92 D C 1.255 177.384 176.300 -0.286 0.000 0.987 92 D CA 1.204 55.006 54.000 -0.330 0.000 0.829 92 D CB -0.240 40.178 40.800 -0.637 0.000 0.961 92 D HN 0.322 nan 8.370 nan 0.000 0.460 93 Y N 0.165 120.474 120.300 0.015 0.000 2.347 93 Y HA 0.229 4.808 4.550 0.048 0.000 0.294 93 Y C 2.160 178.011 175.900 -0.082 0.000 1.117 93 Y CA -0.285 57.797 58.100 -0.030 0.000 1.184 93 Y CB -0.486 37.958 38.460 -0.026 0.000 1.047 93 Y HN -0.046 nan 8.280 nan 0.000 0.546 94 I N -0.812 119.795 120.570 0.062 0.000 2.163 94 I HA -0.361 3.837 4.170 0.048 0.000 0.243 94 I C 2.637 178.739 176.117 -0.024 0.000 1.085 94 I CA 1.878 63.170 61.300 -0.013 0.000 1.347 94 I CB -0.441 37.548 38.000 -0.018 0.000 1.044 94 I HN 0.185 nan 8.210 nan 0.000 0.408 95 S N 0.175 115.868 115.700 -0.012 0.000 2.382 95 S HA -0.272 4.227 4.470 0.048 0.000 0.228 95 S C 2.021 176.625 174.600 0.007 0.000 1.027 95 S CA 1.869 60.064 58.200 -0.008 0.000 0.991 95 S CB -0.267 62.925 63.200 -0.014 0.000 0.823 95 S HN 0.474 nan 8.310 nan 0.000 0.469 96 E N 0.190 120.402 120.200 0.020 0.000 2.047 96 E HA -0.106 4.273 4.350 0.048 0.000 0.191 96 E C 2.032 178.653 176.600 0.036 0.000 0.987 96 E CA 1.396 57.827 56.400 0.051 0.000 0.799 96 E CB -0.226 29.533 29.700 0.098 0.000 0.752 96 E HN 0.652 nan 8.360 nan 0.000 0.449 97 I N 1.162 121.673 120.570 -0.099 0.000 2.179 97 I HA -0.275 3.923 4.170 0.048 0.000 0.242 97 I C 2.335 178.442 176.117 -0.016 0.000 1.088 97 I CA 0.580 61.722 61.300 -0.264 0.000 1.357 97 I CB -0.262 37.439 38.000 -0.498 0.000 1.051 97 I HN 0.231 nan 8.210 nan 0.000 0.409 98 I N 0.999 121.561 120.570 -0.013 0.000 2.179 98 I HA -0.278 3.920 4.170 0.048 0.000 0.242 98 I C 2.268 178.414 176.117 0.049 0.000 1.088 98 I CA 1.643 62.956 61.300 0.021 0.000 1.357 98 I CB -1.534 36.469 38.000 0.005 0.000 1.051 98 I HN 0.354 nan 8.210 nan 0.000 0.409 99 N N 1.034 119.763 118.700 0.049 0.000 2.166 99 N HA -0.212 4.556 4.740 0.048 0.000 0.186 99 N C 1.846 177.403 175.510 0.079 0.000 1.019 99 N CA 1.116 54.199 53.050 0.055 0.000 0.856 99 N CB -0.215 38.301 38.487 0.048 0.000 0.993 99 N HN 0.265 nan 8.380 nan 0.000 0.426 100 K N 1.728 122.203 120.400 0.124 0.000 2.026 100 K HA 0.039 4.388 4.320 0.048 0.000 0.208 100 K C 2.057 178.735 176.600 0.131 0.000 1.048 100 K CA 0.881 57.259 56.287 0.151 0.000 0.929 100 K CB -0.563 32.109 32.500 0.286 0.000 0.713 100 K HN 0.122 nan 8.250 nan 0.000 0.439 101 L N 0.206 121.522 121.223 0.156 0.000 2.083 101 L HA -0.135 4.233 4.340 0.048 0.000 0.209 101 L C 2.384 179.297 176.870 0.073 0.000 1.083 101 L CA 1.194 56.105 54.840 0.119 0.000 0.752 101 L CB -0.404 41.726 42.059 0.119 0.000 0.899 101 L HN 0.167 nan 8.230 nan 0.000 0.433 102 I N -0.085 120.522 120.570 0.062 0.000 2.252 102 I HA -0.290 3.909 4.170 0.048 0.000 0.245 102 I C 2.211 178.352 176.117 0.040 0.000 1.102 102 I CA 1.424 62.751 61.300 0.044 0.000 1.385 102 I CB -0.306 37.716 38.000 0.036 0.000 1.064 102 I HN 0.270 nan 8.210 nan 0.000 0.414 103 D N 1.231 121.657 120.400 0.044 0.000 2.117 103 D HA -0.165 4.503 4.640 0.048 0.000 0.197 103 D C 1.972 178.289 176.300 0.029 0.000 0.987 103 D CA 1.291 55.312 54.000 0.035 0.000 0.829 103 D CB -0.062 40.760 40.800 0.037 0.000 0.961 103 D HN 0.248 nan 8.370 nan 0.000 0.460 104 L N -0.399 120.844 121.223 0.034 0.000 2.599 104 L HA 0.071 4.440 4.340 0.048 0.000 0.230 104 L C 0.489 177.375 176.870 0.026 0.000 1.141 104 L CA 0.302 55.156 54.840 0.025 0.000 0.877 104 L CB -0.293 41.780 42.059 0.023 0.000 1.009 104 L HN 0.062 nan 8.230 nan 0.000 0.447 105 D N -0.457 119.961 120.400 0.031 0.000 2.945 105 D HA -0.227 4.441 4.640 0.048 0.000 0.225 105 D C 0.854 177.174 176.300 0.034 0.000 1.158 105 D CA 0.646 54.664 54.000 0.030 0.000 0.805 105 D CB -1.009 39.806 40.800 0.024 0.000 1.098 105 D HN 0.301 nan 8.370 nan 0.000 0.426 106 L N -0.660 120.587 121.223 0.041 0.000 2.446 106 L HA 0.253 4.621 4.340 0.048 0.000 0.219 106 L C 1.080 177.977 176.870 0.045 0.000 1.116 106 L CA 0.445 55.311 54.840 0.044 0.000 0.844 106 L CB 0.132 42.224 42.059 0.054 0.000 0.970 106 L HN 0.182 nan 8.230 nan 0.000 0.457 107 I N 0.379 120.976 120.570 0.045 0.000 2.466 107 I HA 0.278 4.477 4.170 0.048 0.000 0.289 107 I C -0.741 175.399 176.117 0.038 0.000 1.026 107 I CA -0.367 60.955 61.300 0.037 0.000 1.078 107 I CB 1.866 39.885 38.000 0.031 0.000 1.249 107 I HN -0.023 nan 8.210 nan 0.000 0.429 108 N N 5.223 123.951 118.700 0.048 0.000 2.793 108 N HA 0.114 4.882 4.740 0.048 0.000 0.251 108 N C -0.186 175.371 175.510 0.079 0.000 1.308 108 N CA -0.242 52.840 53.050 0.053 0.000 0.781 108 N CB 1.194 39.713 38.487 0.053 0.000 1.439 108 N HN 0.463 nan 8.380 nan 0.000 0.562 109 D N 1.519 121.952 120.400 0.055 0.000 2.178 109 D HA -0.151 4.517 4.640 0.048 0.000 0.201 109 D C 1.646 178.012 176.300 0.111 0.000 0.980 109 D CA 1.056 55.099 54.000 0.071 0.000 0.842 109 D CB 0.456 41.264 40.800 0.013 0.000 0.948 109 D HN 0.620 nan 8.370 nan 0.000 0.472 110 K N 0.612 121.058 120.400 0.076 0.000 2.057 110 K HA -0.195 4.153 4.320 0.048 0.000 0.207 110 K C 1.836 178.483 176.600 0.078 0.000 1.049 110 K CA 1.341 57.669 56.287 0.070 0.000 0.931 110 K CB -0.028 32.501 32.500 0.047 0.000 0.714 110 K HN -0.053 nan 8.250 nan 0.000 0.440 111 N N -0.249 118.498 118.700 0.078 0.000 2.216 111 N HA -0.201 4.567 4.740 0.048 0.000 0.183 111 N C 1.733 177.289 175.510 0.076 0.000 1.017 111 N CA 1.178 54.265 53.050 0.062 0.000 0.861 111 N CB -0.284 38.234 38.487 0.052 0.000 0.986 111 N HN 0.317 nan 8.380 nan 0.000 0.428 112 Y N 0.757 121.064 120.300 0.012 0.000 2.070 112 Y HA -0.162 4.417 4.550 0.048 0.000 0.280 112 Y C 2.312 178.241 175.900 0.047 0.000 1.148 112 Y CA 2.281 60.390 58.100 0.014 0.000 1.125 112 Y CB -0.795 37.659 38.460 -0.011 0.000 0.975 112 Y HN 0.164 nan 8.280 nan 0.000 0.492 113 A N 0.063 123.034 122.820 0.252 0.000 1.908 113 A HA -0.247 4.101 4.320 0.048 0.000 0.218 113 A C 2.101 179.744 177.584 0.099 0.000 1.181 113 A CA 2.081 54.234 52.037 0.192 0.000 0.627 113 A CB -0.823 18.278 19.000 0.168 0.000 0.818 113 A HN 0.674 nan 8.150 nan 0.000 0.445 114 E N -0.048 120.184 120.200 0.052 0.000 2.072 114 E HA -0.149 4.230 4.350 0.048 0.000 0.191 114 E C 2.426 179.006 176.600 -0.033 0.000 0.985 114 E CA 1.450 57.858 56.400 0.013 0.000 0.801 114 E CB -0.124 29.582 29.700 0.011 0.000 0.750 114 E HN 0.827 nan 8.360 nan 0.000 0.452 115 S N 0.008 115.671 115.700 -0.062 0.000 2.387 115 S HA -0.194 4.305 4.470 0.048 0.000 0.226 115 S C 2.009 176.532 174.600 -0.128 0.000 1.026 115 S CA 0.732 58.870 58.200 -0.104 0.000 0.972 115 S CB -0.538 62.587 63.200 -0.125 0.000 0.814 115 S HN 0.357 nan 8.310 nan 0.000 0.477 116 Y N 2.685 122.828 120.300 -0.262 0.000 2.145 116 Y HA -0.089 4.489 4.550 0.048 0.000 0.286 116 Y C 2.390 178.203 175.900 -0.144 0.000 1.145 116 Y CA 1.359 59.318 58.100 -0.235 0.000 1.148 116 Y CB -0.778 37.539 38.460 -0.238 0.000 0.981 116 Y HN 0.125 nan 8.280 nan 0.000 0.507 117 V N 1.032 120.866 119.914 -0.133 0.000 2.332 117 V HA -0.341 3.807 4.120 0.048 0.000 0.248 117 V C 2.485 178.409 176.094 -0.284 0.000 1.055 117 V CA 2.371 64.554 62.300 -0.196 0.000 1.038 117 V CB -0.570 31.223 31.823 -0.051 0.000 0.651 117 V HN 0.377 nan 8.190 nan 0.000 0.450 118 R N -0.586 119.786 120.500 -0.214 0.000 2.081 118 R HA -0.135 4.234 4.340 0.048 0.000 0.235 118 R C 2.406 178.560 176.300 -0.243 0.000 1.131 118 R CA 1.893 57.866 56.100 -0.211 0.000 0.960 118 R CB -0.796 29.421 30.300 -0.138 0.000 0.856 118 R HN 0.496 nan 8.270 nan 0.000 0.436 119 T N 1.341 115.741 114.554 -0.257 0.000 2.652 119 T HA -0.144 4.234 4.350 0.048 0.000 0.267 119 T C 1.881 176.401 174.700 -0.301 0.000 1.039 119 T CA 1.345 63.293 62.100 -0.253 0.000 1.153 119 T CB -0.065 68.654 68.868 -0.248 0.000 0.863 119 T HN 0.078 nan 8.240 nan 0.000 0.428 120 M N 0.438 119.770 119.600 -0.446 0.000 2.159 120 M HA 0.061 4.570 4.480 0.048 0.000 0.263 120 M C 2.324 178.441 176.300 -0.304 0.000 1.063 120 M CA 1.408 56.474 55.300 -0.390 0.000 1.110 120 M CB -1.169 31.127 32.600 -0.506 0.000 1.374 120 M HN 0.319 nan 8.290 nan 0.000 0.411 121 M N -0.031 119.316 119.600 -0.421 0.000 2.117 121 M HA -0.220 4.288 4.480 0.048 0.000 0.262 121 M C 1.588 177.735 176.300 -0.255 0.000 1.065 121 M CA 1.389 56.368 55.300 -0.535 0.000 1.114 121 M CB -0.449 31.734 32.600 -0.695 0.000 1.361 121 M HN 0.277 nan 8.290 nan 0.000 0.408 122 N N -0.779 117.798 118.700 -0.205 0.000 2.368 122 N HA -0.024 4.745 4.740 0.048 0.000 0.176 122 N C 1.631 177.088 175.510 -0.089 0.000 1.021 122 N CA 1.818 54.794 53.050 -0.124 0.000 0.888 122 N CB -0.118 38.300 38.487 -0.114 0.000 0.995 122 N HN 0.443 nan 8.380 nan 0.000 0.437 123 T N -2.945 111.546 114.554 -0.104 0.000 3.044 123 T HA 0.217 4.596 4.350 0.048 0.000 0.260 123 T C 0.693 175.362 174.700 -0.053 0.000 1.019 123 T CA -0.370 61.687 62.100 -0.071 0.000 0.921 123 T CB 0.135 68.957 68.868 -0.076 0.000 1.053 123 T HN 0.094 nan 8.240 nan 0.000 0.533 124 S N 1.222 116.889 115.700 -0.056 0.000 2.709 124 S HA 0.562 5.061 4.470 0.048 0.000 0.302 124 S C -0.591 174.035 174.600 0.044 0.000 1.127 124 S CA -0.402 57.788 58.200 -0.017 0.000 0.905 124 S CB 1.938 65.110 63.200 -0.046 0.000 1.151 124 S HN 0.191 nan 8.310 nan 0.000 0.510 125 D N -0.526 119.920 120.400 0.077 0.000 2.424 125 D HA 0.223 4.891 4.640 0.048 0.000 0.220 125 D C -0.248 176.178 176.300 0.210 0.000 1.150 125 D CA -0.341 53.757 54.000 0.163 0.000 0.831 125 D CB -0.002 40.874 40.800 0.128 0.000 0.981 125 D HN 0.163 nan 8.370 nan 0.000 0.500 126 K N 0.829 121.282 120.400 0.088 0.000 2.185 126 K HA 0.579 4.928 4.320 0.048 0.000 0.271 126 K C 0.778 177.215 176.600 -0.272 0.000 1.013 126 K CA -0.443 55.814 56.287 -0.050 0.000 0.943 126 K CB 1.428 33.901 32.500 -0.046 0.000 0.998 126 K HN 0.157 nan 8.250 nan 0.000 0.468 127 G N 1.726 110.054 108.800 -0.788 0.000 2.531 127 G HA2 0.298 4.287 3.960 0.048 0.000 0.313 127 G HA3 0.298 4.287 3.960 0.048 0.000 0.313 127 G C -1.761 172.837 174.900 -0.503 0.000 1.238 127 G CA -1.456 42.825 45.100 -1.364 0.000 0.994 127 G HN 0.229 nan 8.290 nan 0.000 0.493 128 P HA -0.167 nan 4.420 nan 0.000 0.217 128 P C 1.705 178.952 177.300 -0.088 0.000 1.158 128 P CA 1.710 64.737 63.100 -0.121 0.000 0.887 128 P CB 0.178 31.807 31.700 -0.117 0.000 0.792 129 K N -0.854 119.466 120.400 -0.134 0.000 2.097 129 K HA -0.075 4.274 4.320 0.048 0.000 0.206 129 K C 1.941 178.508 176.600 -0.055 0.000 1.049 129 K CA 1.243 57.482 56.287 -0.081 0.000 0.933 129 K CB -0.750 31.695 32.500 -0.092 0.000 0.717 129 K HN 0.058 nan 8.250 nan 0.000 0.442 130 V N 1.529 121.396 119.914 -0.078 0.000 2.488 130 V HA -0.161 3.987 4.120 0.048 0.000 0.246 130 V C 2.103 178.216 176.094 0.033 0.000 1.046 130 V CA 1.255 63.538 62.300 -0.029 0.000 1.053 130 V CB -0.312 31.483 31.823 -0.046 0.000 0.679 130 V HN 0.247 nan 8.190 nan 0.000 0.458 131 I N 0.113 120.704 120.570 0.035 0.000 2.208 131 I HA -0.291 3.908 4.170 0.048 0.000 0.245 131 I C 2.573 178.799 176.117 0.182 0.000 1.097 131 I CA 1.809 63.198 61.300 0.148 0.000 1.363 131 I CB -0.373 37.681 38.000 0.089 0.000 1.051 131 I HN 0.273 nan 8.210 nan 0.000 0.413 132 K N 1.274 121.726 120.400 0.088 0.000 2.025 132 K HA -0.200 4.148 4.320 0.048 0.000 0.207 132 K C 2.205 178.831 176.600 0.043 0.000 1.049 132 K CA 1.606 57.933 56.287 0.066 0.000 0.933 132 K CB -0.126 32.393 32.500 0.033 0.000 0.714 132 K HN 0.290 nan 8.250 nan 0.000 0.438 133 L N 0.206 121.447 121.223 0.029 0.000 2.201 133 L HA -0.028 4.341 4.340 0.048 0.000 0.212 133 L C 1.467 178.344 176.870 0.011 0.000 1.105 133 L CA 1.516 56.364 54.840 0.013 0.000 0.775 133 L CB -0.828 41.234 42.059 0.005 0.000 0.913 133 L HN 0.032 nan 8.230 nan 0.000 0.440 134 N N 0.755 119.479 118.700 0.039 0.000 2.142 134 N HA -0.076 4.693 4.740 0.048 0.000 0.186 134 N C 1.912 177.355 175.510 -0.111 0.000 1.023 134 N CA 1.800 54.852 53.050 0.003 0.000 0.852 134 N CB -0.447 38.118 38.487 0.129 0.000 0.998 134 N HN 0.417 nan 8.380 nan 0.000 0.424 135 L N 0.577 121.752 121.223 -0.079 0.000 2.046 135 L HA -0.126 4.242 4.340 0.048 0.000 0.208 135 L C 2.223 179.056 176.870 -0.062 0.000 1.077 135 L CA 0.939 55.723 54.840 -0.093 0.000 0.747 135 L CB -0.394 41.681 42.059 0.026 0.000 0.896 135 L HN 0.082 nan 8.230 nan 0.000 0.432 136 S N -0.392 115.289 115.700 -0.031 0.000 2.382 136 S HA -0.179 4.320 4.470 0.048 0.000 0.228 136 S C 1.836 176.410 174.600 -0.044 0.000 1.027 136 S CA 1.215 59.397 58.200 -0.030 0.000 0.991 136 S CB -0.143 63.048 63.200 -0.015 0.000 0.823 136 S HN 0.345 nan 8.310 nan 0.000 0.469 137 K N 0.591 120.962 120.400 -0.047 0.000 2.439 137 K HA 0.079 4.427 4.320 0.048 0.000 0.197 137 K C 1.377 177.937 176.600 -0.066 0.000 1.041 137 K CA 0.585 56.845 56.287 -0.047 0.000 0.970 137 K CB 0.141 32.621 32.500 -0.035 0.000 0.773 137 K HN 0.032 nan 8.250 nan 0.000 0.479 138 K N -0.709 119.632 120.400 -0.098 0.000 2.358 138 K HA 0.102 4.450 4.320 0.048 0.000 0.197 138 K C 0.722 177.227 176.600 -0.157 0.000 1.025 138 K CA 0.561 56.765 56.287 -0.138 0.000 1.104 138 K CB 1.425 33.813 32.500 -0.187 0.000 0.855 138 K HN 0.293 nan 8.250 nan 0.000 0.531 139 G N 1.698 110.432 108.800 -0.110 0.000 2.131 139 G HA2 -0.174 3.814 3.960 0.048 0.000 0.223 139 G HA3 -0.174 3.814 3.960 0.048 0.000 0.223 139 G C 0.018 174.861 174.900 -0.095 0.000 0.990 139 G CA -0.445 44.597 45.100 -0.098 0.000 0.671 139 G HN 0.124 nan 8.290 nan 0.000 0.521 140 I N 1.990 122.509 120.570 -0.086 0.000 2.441 140 I HA 0.230 4.429 4.170 0.048 0.000 0.287 140 I C 0.427 176.531 176.117 -0.022 0.000 1.049 140 I CA -0.904 60.367 61.300 -0.049 0.000 1.381 140 I CB 0.561 38.554 38.000 -0.011 0.000 1.409 140 I HN 0.083 nan 8.210 nan 0.000 0.523 141 D N 5.843 126.235 120.400 -0.013 0.000 2.472 141 D HA -0.052 4.617 4.640 0.048 0.000 0.237 141 D C 0.903 177.206 176.300 0.006 0.000 1.141 141 D CA -0.001 53.996 54.000 -0.005 0.000 0.875 141 D CB 1.248 42.047 40.800 -0.001 0.000 1.192 141 D HN 0.418 nan 8.370 nan 0.000 0.450 142 D N 1.221 121.624 120.400 0.005 0.000 2.123 142 D HA -0.192 4.477 4.640 0.048 0.000 0.196 142 D C 1.578 177.888 176.300 0.017 0.000 0.992 142 D CA 0.811 54.818 54.000 0.011 0.000 0.833 142 D CB 0.055 40.859 40.800 0.007 0.000 0.954 142 D HN 0.468 nan 8.370 nan 0.000 0.455 143 N N 1.058 119.766 118.700 0.015 0.000 2.120 143 N HA -0.125 4.644 4.740 0.048 0.000 0.188 143 N C 2.060 177.585 175.510 0.025 0.000 1.024 143 N CA 0.666 53.727 53.050 0.018 0.000 0.852 143 N CB -0.090 38.406 38.487 0.014 0.000 1.003 143 N HN 0.218 nan 8.380 nan 0.000 0.424 144 I N 0.969 121.555 120.570 0.026 0.000 2.315 144 I HA -0.179 4.020 4.170 0.048 0.000 0.248 144 I C 2.490 178.636 176.117 0.050 0.000 1.117 144 I CA 0.823 62.145 61.300 0.037 0.000 1.404 144 I CB -0.310 37.712 38.000 0.036 0.000 1.071 144 I HN 0.117 nan 8.210 nan 0.000 0.419 145 A N 0.679 123.528 122.820 0.049 0.000 1.877 145 A HA -0.229 4.119 4.320 0.048 0.000 0.216 145 A C 2.188 179.807 177.584 0.058 0.000 1.186 145 A CA 1.699 53.773 52.037 0.063 0.000 0.620 145 A CB -0.600 18.432 19.000 0.053 0.000 0.822 145 A HN 0.413 nan 8.150 nan 0.000 0.443 146 E N -0.217 120.009 120.200 0.043 0.000 2.085 146 E HA -0.201 4.178 4.350 0.048 0.000 0.194 146 E C 1.533 178.158 176.600 0.042 0.000 0.994 146 E CA 1.231 57.655 56.400 0.039 0.000 0.801 146 E CB -0.190 29.528 29.700 0.029 0.000 0.743 146 E HN 0.525 nan 8.360 nan 0.000 0.453 147 D N 0.281 120.705 120.400 0.040 0.000 2.097 147 D HA -0.125 4.544 4.640 0.048 0.000 0.195 147 D C 1.894 178.221 176.300 0.045 0.000 0.989 147 D CA 1.336 55.360 54.000 0.039 0.000 0.827 147 D CB -0.283 40.538 40.800 0.035 0.000 0.966 147 D HN 0.168 nan 8.370 nan 0.000 0.456 148 A N 0.552 123.404 122.820 0.053 0.000 1.933 148 A HA -0.101 4.247 4.320 0.048 0.000 0.218 148 A C 2.314 179.936 177.584 0.063 0.000 1.175 148 A CA 0.799 52.870 52.037 0.057 0.000 0.628 148 A CB -0.774 18.270 19.000 0.074 0.000 0.814 148 A HN 0.230 nan 8.150 nan 0.000 0.444 149 L N 0.119 121.387 121.223 0.074 0.000 2.456 149 L HA -0.120 4.248 4.340 0.048 0.000 0.224 149 L C 1.803 178.734 176.870 0.102 0.000 1.148 149 L CA 0.088 54.985 54.840 0.096 0.000 0.825 149 L CB -0.316 41.795 42.059 0.087 0.000 0.937 149 L HN 0.325 nan 8.230 nan 0.000 0.450 150 I N -0.121 120.493 120.570 0.073 0.000 2.530 150 I HA -0.277 3.922 4.170 0.048 0.000 0.257 150 I C 2.267 178.432 176.117 0.080 0.000 1.179 150 I CA 1.526 62.866 61.300 0.067 0.000 1.440 150 I CB -0.823 37.206 38.000 0.048 0.000 1.087 150 I HN 0.334 nan 8.210 nan 0.000 0.440 151 L N -0.865 120.405 121.223 0.077 0.000 2.275 151 L HA -0.160 4.209 4.340 0.048 0.000 0.215 151 L C 1.049 177.995 176.870 0.126 0.000 1.119 151 L CA 0.560 55.439 54.840 0.066 0.000 0.790 151 L CB -0.506 41.564 42.059 0.018 0.000 0.919 151 L HN 0.131 nan 8.230 nan 0.000 0.443 152 Y N 2.713 123.019 120.300 0.009 0.000 2.636 152 Y HA 0.095 4.674 4.550 0.048 0.000 0.334 152 Y C 0.979 176.900 175.900 0.035 0.000 1.286 152 Y CA -1.701 56.410 58.100 0.019 0.000 1.688 152 Y CB -1.045 37.420 38.460 0.009 0.000 1.662 152 Y HN 0.063 nan 8.280 nan 0.000 0.465 153 T N -0.695 114.012 114.554 0.256 0.000 2.855 153 T HA -0.033 4.346 4.350 0.048 0.000 0.322 153 T C 1.150 175.897 174.700 0.078 0.000 1.088 153 T CA -0.287 61.890 62.100 0.128 0.000 1.104 153 T CB 0.958 69.886 68.868 0.100 0.000 0.996 153 T HN 0.373 nan 8.240 nan 0.000 0.549 154 D N 1.013 121.433 120.400 0.034 0.000 2.104 154 D HA -0.123 4.546 4.640 0.048 0.000 0.194 154 D C 2.251 178.557 176.300 0.011 0.000 0.994 154 D CA 1.477 55.480 54.000 0.004 0.000 0.830 154 D CB -0.125 40.680 40.800 0.008 0.000 0.959 154 D HN 0.755 nan 8.370 nan 0.000 0.452 155 K N 1.117 121.536 120.400 0.031 0.000 2.147 155 K HA -0.108 4.240 4.320 0.048 0.000 0.205 155 K C 2.234 178.867 176.600 0.055 0.000 1.049 155 K CA 0.757 57.062 56.287 0.031 0.000 0.936 155 K CB -0.975 31.543 32.500 0.031 0.000 0.722 155 K HN 0.267 nan 8.250 nan 0.000 0.446 156 L N 0.966 122.254 121.223 0.109 0.000 2.109 156 L HA -0.086 4.283 4.340 0.048 0.000 0.207 156 L C 2.878 179.894 176.870 0.242 0.000 1.086 156 L CA 1.116 56.073 54.840 0.195 0.000 0.760 156 L CB -0.380 41.857 42.059 0.297 0.000 0.910 156 L HN 0.230 nan 8.230 nan 0.000 0.437 157 Q N -0.608 119.247 119.800 0.092 0.000 2.046 157 Q HA -0.168 4.200 4.340 0.048 0.000 0.200 157 Q C 2.365 178.297 176.000 -0.112 0.000 0.975 157 Q CA 1.427 57.194 55.803 -0.060 0.000 0.836 157 Q CB -0.188 28.429 28.738 -0.201 0.000 0.896 157 Q HN 0.324 nan 8.270 nan 0.000 0.428 158 V N 1.224 121.082 119.914 -0.093 0.000 2.332 158 V HA -0.279 3.870 4.120 0.048 0.000 0.248 158 V C 2.111 178.145 176.094 -0.101 0.000 1.055 158 V CA 2.062 64.287 62.300 -0.124 0.000 1.038 158 V CB -0.506 31.279 31.823 -0.064 0.000 0.651 158 V HN 0.395 nan 8.190 nan 0.000 0.450 159 E N -0.072 120.110 120.200 -0.031 0.000 2.106 159 E HA -0.271 4.108 4.350 0.048 0.000 0.192 159 E C 2.260 178.851 176.600 -0.015 0.000 0.984 159 E CA 1.397 57.790 56.400 -0.011 0.000 0.806 159 E CB -0.011 29.703 29.700 0.023 0.000 0.750 159 E HN 0.568 nan 8.360 nan 0.000 0.458 160 K N -0.604 119.802 120.400 0.010 0.000 2.167 160 K HA -0.037 4.311 4.320 0.048 0.000 0.203 160 K C 1.980 178.523 176.600 -0.095 0.000 1.052 160 K CA 1.141 57.446 56.287 0.030 0.000 0.956 160 K CB -0.119 32.500 32.500 0.198 0.000 0.735 160 K HN 0.159 nan 8.250 nan 0.000 0.451 161 G N 0.173 108.799 108.800 -0.290 0.000 2.408 161 G HA2 -0.164 3.825 3.960 0.048 0.000 0.217 161 G HA3 -0.164 3.825 3.960 0.048 0.000 0.217 161 G C 1.406 176.176 174.900 -0.218 0.000 1.150 161 G CA 0.700 45.536 45.100 -0.440 0.000 0.776 161 G HN 0.178 nan 8.290 nan 0.000 0.542 162 V N 0.965 120.792 119.914 -0.145 0.000 2.427 162 V HA -0.156 3.993 4.120 0.048 0.000 0.248 162 V C 3.135 179.195 176.094 -0.057 0.000 1.051 162 V CA 2.265 64.514 62.300 -0.084 0.000 1.048 162 V CB -0.710 31.079 31.823 -0.056 0.000 0.666 162 V HN 0.369 nan 8.190 nan 0.000 0.456 163 T N 0.699 115.223 114.554 -0.049 0.000 2.746 163 T HA -0.121 4.258 4.350 0.048 0.000 0.267 163 T C 1.834 176.517 174.700 -0.029 0.000 1.039 163 T CA 1.613 63.696 62.100 -0.028 0.000 1.142 163 T CB -0.258 68.602 68.868 -0.013 0.000 0.866 163 T HN 0.337 nan 8.240 nan 0.000 0.444 164 L N 0.789 121.990 121.223 -0.037 0.000 2.072 164 L HA 0.031 4.400 4.340 0.048 0.000 0.205 164 L C 3.115 179.966 176.870 -0.031 0.000 1.079 164 L CA 1.120 55.945 54.840 -0.025 0.000 0.752 164 L CB -0.815 41.236 42.059 -0.013 0.000 0.906 164 L HN 0.200 nan 8.230 nan 0.000 0.436 165 A N 0.199 122.991 122.820 -0.047 0.000 1.940 165 A HA -0.227 4.122 4.320 0.048 0.000 0.219 165 A C 2.197 179.768 177.584 -0.023 0.000 1.176 165 A CA 1.751 53.768 52.037 -0.033 0.000 0.631 165 A CB -0.463 18.507 19.000 -0.050 0.000 0.814 165 A HN 0.474 nan 8.150 nan 0.000 0.446 166 E N -0.206 119.978 120.200 -0.026 0.000 2.077 166 E HA -0.200 4.179 4.350 0.048 0.000 0.193 166 E C 2.075 178.657 176.600 -0.030 0.000 0.989 166 E CA 1.416 57.805 56.400 -0.019 0.000 0.800 166 E CB -0.157 29.533 29.700 -0.017 0.000 0.746 166 E HN 0.613 nan 8.360 nan 0.000 0.452 167 K N 0.580 120.956 120.400 -0.041 0.000 2.026 167 K HA -0.108 4.241 4.320 0.048 0.000 0.208 167 K C 2.206 178.739 176.600 -0.112 0.000 1.048 167 K CA 0.967 57.216 56.287 -0.063 0.000 0.929 167 K CB -0.125 32.342 32.500 -0.055 0.000 0.713 167 K HN 0.101 nan 8.250 nan 0.000 0.439 168 L N 0.472 121.630 121.223 -0.108 0.000 2.141 168 L HA -0.142 4.227 4.340 0.048 0.000 0.209 168 L C 2.548 179.321 176.870 -0.161 0.000 1.094 168 L CA 0.803 55.525 54.840 -0.198 0.000 0.763 168 L CB -0.556 41.492 42.059 -0.018 0.000 0.908 168 L HN 0.211 nan 8.230 nan 0.000 0.437 169 A N 0.677 123.476 122.820 -0.035 0.000 1.902 169 A HA -0.229 4.119 4.320 0.048 0.000 0.217 169 A C 2.004 179.589 177.584 0.002 0.000 1.181 169 A CA 2.109 54.161 52.037 0.025 0.000 0.623 169 A CB -0.751 18.265 19.000 0.027 0.000 0.818 169 A HN 0.531 nan 8.150 nan 0.000 0.443 170 N N -1.085 117.590 118.700 -0.042 0.000 2.188 170 N HA -0.142 4.626 4.740 0.048 0.000 0.184 170 N C 2.020 177.482 175.510 -0.081 0.000 1.018 170 N CA 1.047 54.076 53.050 -0.034 0.000 0.858 170 N CB -0.167 38.297 38.487 -0.040 0.000 0.989 170 N HN 0.522 nan 8.380 nan 0.000 0.426 171 R N 0.407 120.773 120.500 -0.223 0.000 2.092 171 R HA -0.102 4.266 4.340 0.048 0.000 0.231 171 R C 0.466 176.582 176.300 -0.307 0.000 1.119 171 R CA 1.291 57.172 56.100 -0.365 0.000 0.970 171 R CB 0.009 29.909 30.300 -0.666 0.000 0.864 171 R HN 0.295 nan 8.270 nan 0.000 0.440 172 Y N 0.513 120.823 120.300 0.017 0.000 2.683 172 Y HA 0.166 4.743 4.550 0.045 0.000 0.297 172 Y C 1.775 177.720 175.900 0.075 0.000 1.147 172 Y CA -0.140 57.978 58.100 0.029 0.000 1.274 172 Y CB 0.115 38.582 38.460 0.012 0.000 1.143 172 Y HN 0.140 nan 8.280 nan 0.000 0.527 173 S N -1.353 114.464 115.700 0.194 0.000 2.440 173 S HA -0.279 4.220 4.470 0.048 0.000 0.240 173 S C 1.288 176.045 174.600 0.261 0.000 1.014 173 S CA 1.829 60.153 58.200 0.207 0.000 0.980 173 S CB -0.431 62.881 63.200 0.187 0.000 0.775 173 S HN 0.519 nan 8.310 nan 0.000 0.499 174 H N 1.337 120.455 119.070 0.081 0.000 2.535 174 H HA 0.357 4.936 4.556 0.037 0.000 0.273 174 H C 0.327 175.694 175.328 0.066 0.000 0.983 174 H CA 0.167 56.254 56.048 0.065 0.000 1.238 174 H CB -0.290 29.506 29.762 0.057 0.000 1.412 174 H HN 0.476 nan 8.280 nan 0.000 0.562 175 D N 0.103 120.622 120.400 0.198 0.000 2.371 175 D HA 0.052 4.721 4.640 0.048 0.000 0.242 175 D C 0.712 177.068 176.300 0.094 0.000 1.218 175 D CA 0.025 54.094 54.000 0.115 0.000 0.945 175 D CB 0.849 41.693 40.800 0.073 0.000 1.137 175 D HN 0.257 nan 8.370 nan 0.000 0.464 176 S N -0.013 115.729 115.700 0.070 0.000 2.600 176 S HA -0.018 4.480 4.470 0.048 0.000 0.265 176 S C 1.189 175.860 174.600 0.117 0.000 1.325 176 S CA -0.550 57.703 58.200 0.088 0.000 1.002 176 S CB 0.540 63.782 63.200 0.070 0.000 0.921 176 S HN 0.520 nan 8.310 nan 0.000 0.554 177 Y N 1.801 122.112 120.300 0.018 0.000 2.151 177 Y HA -0.225 4.334 4.550 0.015 0.000 0.284 177 Y C 2.757 178.666 175.900 0.015 0.000 1.166 177 Y CA 2.333 60.444 58.100 0.020 0.000 1.163 177 Y CB -0.296 38.171 38.460 0.012 0.000 0.974 177 Y HN 0.825 nan 8.280 nan 0.000 0.511 178 R N 0.283 120.833 120.500 0.084 0.000 2.070 178 R HA -0.200 4.168 4.340 0.048 0.000 0.232 178 R C 2.033 178.290 176.300 -0.071 0.000 1.138 178 R CA 2.178 58.272 56.100 -0.010 0.000 0.936 178 R CB -0.587 29.746 30.300 0.055 0.000 0.839 178 R HN 0.540 nan 8.270 nan 0.000 0.429 179 N N 0.137 118.812 118.700 -0.041 0.000 2.223 179 N HA -0.183 4.586 4.740 0.048 0.000 0.185 179 N C 1.748 177.187 175.510 -0.118 0.000 1.016 179 N CA 0.923 53.930 53.050 -0.072 0.000 0.863 179 N CB -0.010 38.446 38.487 -0.052 0.000 0.983 179 N HN 0.256 nan 8.380 nan 0.000 0.429 180 K N 1.484 121.829 120.400 -0.092 0.000 2.001 180 K HA -0.151 4.198 4.320 0.048 0.000 0.208 180 K C 1.910 178.446 176.600 -0.107 0.000 1.048 180 K CA 1.240 57.487 56.287 -0.066 0.000 0.932 180 K CB 0.086 32.578 32.500 -0.013 0.000 0.715 180 K HN 0.221 nan 8.250 nan 0.000 0.437 181 Q N 0.126 119.799 119.800 -0.211 0.000 2.170 181 Q HA -0.133 4.235 4.340 0.048 0.000 0.203 181 Q C 1.866 177.799 176.000 -0.112 0.000 0.976 181 Q CA 1.073 56.755 55.803 -0.202 0.000 0.858 181 Q CB -0.148 28.390 28.738 -0.334 0.000 0.907 181 Q HN 0.380 nan 8.270 nan 0.000 0.433 182 N N 1.185 119.820 118.700 -0.108 0.000 2.084 182 N HA -0.140 4.628 4.740 0.048 0.000 0.190 182 N C 1.553 177.018 175.510 -0.074 0.000 1.030 182 N CA 1.218 54.224 53.050 -0.072 0.000 0.849 182 N CB -0.107 38.337 38.487 -0.072 0.000 1.012 182 N HN 0.247 nan 8.380 nan 0.000 0.423 183 K N 0.678 120.997 120.400 -0.134 0.000 2.057 183 K HA -0.001 4.348 4.320 0.048 0.000 0.207 183 K C 2.165 178.757 176.600 -0.014 0.000 1.049 183 K CA 0.783 56.970 56.287 -0.166 0.000 0.931 183 K CB -0.097 32.089 32.500 -0.524 0.000 0.714 183 K HN 0.160 nan 8.250 nan 0.000 0.440 184 I N 1.185 121.771 120.570 0.025 0.000 2.202 184 I HA -0.284 3.915 4.170 0.048 0.000 0.242 184 I C 2.085 178.220 176.117 0.030 0.000 1.091 184 I CA 1.347 62.684 61.300 0.062 0.000 1.368 184 I CB -0.165 37.858 38.000 0.038 0.000 1.058 184 I HN 0.090 nan 8.210 nan 0.000 0.410 185 K N 0.355 120.761 120.400 0.011 0.000 2.063 185 K HA -0.269 4.080 4.320 0.048 0.000 0.208 185 K C 2.173 178.797 176.600 0.040 0.000 1.048 185 K CA 1.505 57.811 56.287 0.032 0.000 0.928 185 K CB -0.226 32.302 32.500 0.046 0.000 0.713 185 K HN 0.319 nan 8.250 nan 0.000 0.442 186 Q N 0.409 120.225 119.800 0.027 0.000 2.050 186 Q HA -0.192 4.176 4.340 0.048 0.000 0.202 186 Q C 2.245 178.266 176.000 0.036 0.000 0.980 186 Q CA 1.894 57.710 55.803 0.022 0.000 0.840 186 Q CB -0.098 28.642 28.738 0.002 0.000 0.898 186 Q HN 0.227 nan 8.270 nan 0.000 0.424 187 S N -0.099 115.633 115.700 0.053 0.000 2.356 187 S HA -0.122 4.377 4.470 0.048 0.000 0.223 187 S C 1.932 176.589 174.600 0.093 0.000 1.032 187 S CA 1.146 59.391 58.200 0.075 0.000 1.005 187 S CB -0.288 62.972 63.200 0.100 0.000 0.867 187 S HN 0.455 nan 8.310 nan 0.000 0.449 188 L N 0.874 122.155 121.223 0.096 0.000 2.083 188 L HA -0.062 4.307 4.340 0.048 0.000 0.209 188 L C 2.448 179.432 176.870 0.190 0.000 1.083 188 L CA 0.890 55.833 54.840 0.171 0.000 0.752 188 L CB -0.472 41.628 42.059 0.068 0.000 0.899 188 L HN 0.345 nan 8.230 nan 0.000 0.433 189 L N -0.405 120.863 121.223 0.075 0.000 2.017 189 L HA -0.192 4.177 4.340 0.048 0.000 0.208 189 L C 2.818 179.686 176.870 -0.004 0.000 1.073 189 L CA 1.969 56.808 54.840 -0.002 0.000 0.745 189 L CB -0.858 41.160 42.059 -0.067 0.000 0.894 189 L HN 0.452 nan 8.230 nan 0.000 0.432 190 T N -3.422 111.142 114.554 0.016 0.000 3.007 190 T HA -0.179 4.200 4.350 0.048 0.000 0.270 190 T C 1.656 176.363 174.700 0.011 0.000 1.107 190 T CA 0.867 62.972 62.100 0.008 0.000 1.118 190 T CB -0.186 68.693 68.868 0.019 0.000 0.889 190 T HN 0.248 nan 8.240 nan 0.000 0.506 191 K N 0.513 120.940 120.400 0.044 0.000 2.426 191 K HA 0.323 4.672 4.320 0.048 0.000 0.193 191 K C 1.528 178.050 176.600 -0.131 0.000 1.028 191 K CA 0.398 56.699 56.287 0.023 0.000 1.047 191 K CB 0.112 32.706 32.500 0.158 0.000 0.821 191 K HN 0.551 nan 8.250 nan 0.000 0.513 192 G N 0.738 109.460 108.800 -0.130 0.000 2.184 192 G HA2 -0.217 3.772 3.960 0.048 0.000 0.206 192 G HA3 -0.217 3.772 3.960 0.048 0.000 0.206 192 G C -0.110 174.593 174.900 -0.329 0.000 0.995 192 G CA -0.609 44.346 45.100 -0.242 0.000 0.651 192 G HN 0.115 nan 8.290 nan 0.000 0.511 193 F N 2.616 122.525 119.950 -0.069 0.000 2.399 193 F HA 0.580 5.136 4.527 0.049 0.000 0.342 193 F C 1.381 177.119 175.800 -0.103 0.000 1.106 193 F CA 0.036 57.982 58.000 -0.091 0.000 1.196 193 F CB 1.337 40.289 39.000 -0.080 0.000 1.163 193 F HN 0.244 nan 8.300 nan 0.000 0.547 194 S N 2.167 117.926 115.700 0.098 0.000 2.603 194 S HA 0.147 4.646 4.470 0.048 0.000 0.268 194 S C 0.865 175.511 174.600 0.078 0.000 1.317 194 S CA -0.584 57.630 58.200 0.024 0.000 1.012 194 S CB 0.464 63.687 63.200 0.038 0.000 0.926 194 S HN 0.528 nan 8.310 nan 0.000 0.539 195 Y N 1.345 121.667 120.300 0.037 0.000 2.069 195 Y HA -0.176 4.401 4.550 0.045 0.000 0.278 195 Y C 2.279 178.188 175.900 0.015 0.000 1.175 195 Y CA 2.224 60.338 58.100 0.024 0.000 1.134 195 Y CB -0.892 37.577 38.460 0.015 0.000 0.965 195 Y HN 0.682 nan 8.280 nan 0.000 0.498 196 D N -0.371 120.147 120.400 0.196 0.000 2.123 196 D HA -0.185 4.483 4.640 0.048 0.000 0.196 196 D C 2.294 178.634 176.300 0.066 0.000 0.992 196 D CA 1.301 55.361 54.000 0.099 0.000 0.833 196 D CB -0.356 40.486 40.800 0.071 0.000 0.954 196 D HN 0.213 nan 8.370 nan 0.000 0.455 197 I N 0.946 121.555 120.570 0.065 0.000 2.226 197 I HA -0.195 4.003 4.170 0.048 0.000 0.245 197 I C 2.495 178.607 176.117 -0.009 0.000 1.100 197 I CA 0.766 62.081 61.300 0.025 0.000 1.374 197 I CB -0.745 37.290 38.000 0.058 0.000 1.057 197 I HN 0.052 nan 8.210 nan 0.000 0.413 198 I N 0.564 121.153 120.570 0.031 0.000 2.252 198 I HA -0.282 3.917 4.170 0.048 0.000 0.245 198 I C 2.103 178.228 176.117 0.014 0.000 1.102 198 I CA 1.220 62.526 61.300 0.010 0.000 1.385 198 I CB -0.425 37.621 38.000 0.076 0.000 1.064 198 I HN 0.172 nan 8.210 nan 0.000 0.414 199 D N 0.493 120.919 120.400 0.042 0.000 2.144 199 D HA -0.137 4.531 4.640 0.048 0.000 0.199 199 D C 2.204 178.508 176.300 0.006 0.000 0.984 199 D CA 1.517 55.531 54.000 0.024 0.000 0.834 199 D CB -0.285 40.529 40.800 0.024 0.000 0.955 199 D HN 0.269 nan 8.370 nan 0.000 0.465 200 T N 0.852 115.406 114.554 -0.000 0.000 2.821 200 T HA -0.017 4.361 4.350 0.048 0.000 0.267 200 T C 2.228 176.913 174.700 -0.026 0.000 1.046 200 T CA 0.367 62.462 62.100 -0.010 0.000 1.139 200 T CB -0.033 68.828 68.868 -0.012 0.000 0.871 200 T HN 0.148 nan 8.240 nan 0.000 0.454 201 I N 0.855 121.395 120.570 -0.049 0.000 2.226 201 I HA -0.135 4.064 4.170 0.048 0.000 0.245 201 I C 2.137 178.229 176.117 -0.042 0.000 1.100 201 I CA 0.889 62.145 61.300 -0.072 0.000 1.374 201 I CB -0.296 37.625 38.000 -0.132 0.000 1.057 201 I HN 0.176 nan 8.210 nan 0.000 0.413 202 I N 0.549 121.103 120.570 -0.028 0.000 2.286 202 I HA -0.315 3.884 4.170 0.048 0.000 0.248 202 I C 2.569 178.696 176.117 0.016 0.000 1.115 202 I CA 1.620 62.913 61.300 -0.012 0.000 1.392 202 I CB -1.289 36.704 38.000 -0.011 0.000 1.065 202 I HN 0.447 nan 8.210 nan 0.000 0.418 203 Q N 0.751 120.560 119.800 0.015 0.000 2.119 203 Q HA -0.254 4.115 4.340 0.048 0.000 0.201 203 Q C 2.082 178.094 176.000 0.021 0.000 0.972 203 Q CA 1.684 57.503 55.803 0.026 0.000 0.847 203 Q CB 0.117 28.864 28.738 0.016 0.000 0.903 203 Q HN 0.314 nan 8.270 nan 0.000 0.433 204 E N 0.367 120.570 120.200 0.005 0.000 2.047 204 E HA -0.164 4.214 4.350 0.048 0.000 0.191 204 E C 1.814 178.419 176.600 0.008 0.000 0.987 204 E CA 0.902 57.302 56.400 0.001 0.000 0.799 204 E CB -0.285 29.406 29.700 -0.016 0.000 0.752 204 E HN 0.367 nan 8.360 nan 0.000 0.449 205 L N 0.875 122.103 121.223 0.008 0.000 2.046 205 L HA -0.179 4.189 4.340 0.048 0.000 0.208 205 L C 1.367 178.266 176.870 0.049 0.000 1.077 205 L CA 1.960 56.811 54.840 0.018 0.000 0.747 205 L CB -0.399 41.665 42.059 0.008 0.000 0.896 205 L HN 0.089 nan 8.230 nan 0.000 0.432 206 D N -0.676 119.768 120.400 0.073 0.000 2.178 206 D HA -0.182 4.487 4.640 0.048 0.000 0.201 206 D C 2.200 178.534 176.300 0.057 0.000 0.980 206 D CA 1.033 55.096 54.000 0.106 0.000 0.842 206 D CB -0.116 40.765 40.800 0.135 0.000 0.948 206 D HN 0.276 nan 8.370 nan 0.000 0.472 207 L N 1.062 122.307 121.223 0.037 0.000 2.083 207 L HA -0.067 4.301 4.340 0.048 0.000 0.209 207 L C 1.476 178.358 176.870 0.020 0.000 1.083 207 L CA 0.976 55.829 54.840 0.021 0.000 0.752 207 L CB -0.721 41.346 42.059 0.014 0.000 0.899 207 L HN -0.023 nan 8.230 nan 0.000 0.433 208 I N 0.000 120.584 120.570 0.023 0.000 2.984 208 I HA 0.000 4.199 4.170 0.048 0.000 0.288 208 I CA 0.000 61.312 61.300 0.020 0.000 1.566 208 I CB 0.000 38.010 38.000 0.017 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494