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 1fb1_1_C DATA FIRST_RESID 55 DATA SEQUENCE GERPRSEEDN ELNLPNLAAA YSSILSSLGE NPQRQGLLKT PWRAASAMQF DATA SEQUENCE FTKGYQETIS DVLNDAIFDE DHDEMVIVKD IDMFSMCEHH LVPFVGKVHI DATA SEQUENCE GYLPNKQVLG LSKLARIVEI YSRRLQVQER LTKQIAVAIT EALRPAGVGV DATA SEQUENCE VVEATHMCMV MRGVQKMNSK TVTSTMLGVF REDPKTREEF LTLIRS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.890 174.900 -0.017 0.000 0.946 55 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 56 E N 0.166 120.354 120.200 -0.019 0.000 2.880 56 E HA -0.295 4.055 4.350 -0.000 0.000 0.305 56 E C -0.026 176.566 176.600 -0.014 0.000 1.377 56 E CA 1.000 57.394 56.400 -0.011 0.000 1.484 56 E CB -1.426 28.272 29.700 -0.003 0.000 1.884 56 E HN 1.193 nan 8.360 nan 0.000 0.555 57 R N -0.219 120.276 120.500 -0.008 0.000 2.980 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.178 57 R C -2.602 173.693 176.300 -0.009 0.000 1.122 57 R CA 0.735 56.830 56.100 -0.008 0.000 1.047 57 R CB -1.609 28.685 30.300 -0.009 0.000 2.665 57 R HN 0.114 nan 8.270 nan 0.000 0.315 58 P HA -0.036 nan 4.420 nan 0.000 0.264 58 P C -0.484 176.815 177.300 -0.002 0.000 1.179 58 P CA 0.169 63.269 63.100 -0.000 0.000 0.763 58 P CB 0.453 32.151 31.700 -0.004 0.000 0.806 59 R N 1.855 122.358 120.500 0.004 0.000 2.275 59 R HA 0.375 4.715 4.340 -0.000 0.000 0.326 59 R C 0.356 176.662 176.300 0.010 0.000 0.973 59 R CA -0.178 55.923 56.100 0.003 0.000 0.854 59 R CB 0.201 30.499 30.300 -0.003 0.000 1.156 59 R HN 0.567 nan 8.270 nan 0.000 0.487 60 S N 0.754 116.458 115.700 0.007 0.000 2.623 60 S HA 0.165 4.635 4.470 -0.000 0.000 0.278 60 S C 1.219 175.828 174.600 0.015 0.000 1.148 60 S CA -0.537 57.668 58.200 0.008 0.000 1.028 60 S CB 0.613 63.815 63.200 0.003 0.000 1.145 60 S HN 0.665 nan 8.310 nan 0.000 0.523 61 E N 0.606 120.816 120.200 0.017 0.000 2.086 61 E HA -0.302 4.048 4.350 -0.000 0.000 0.200 61 E C 1.938 178.555 176.600 0.029 0.000 1.012 61 E CA 1.694 58.110 56.400 0.027 0.000 0.812 61 E CB -0.348 29.368 29.700 0.026 0.000 0.743 61 E HN 0.795 nan 8.360 nan 0.000 0.453 62 E N -0.238 119.975 120.200 0.021 0.000 2.219 62 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 62 E C 1.070 177.683 176.600 0.021 0.000 0.998 62 E CA 1.721 58.134 56.400 0.021 0.000 0.818 62 E CB 0.094 29.803 29.700 0.014 0.000 0.741 62 E HN 0.327 nan 8.360 nan 0.000 0.477 63 D N -0.568 119.843 120.400 0.018 0.000 2.262 63 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 63 D C 1.409 177.721 176.300 0.021 0.000 0.964 63 D CA 0.479 54.487 54.000 0.015 0.000 0.875 63 D CB -0.341 40.463 40.800 0.006 0.000 0.996 63 D HN 0.141 nan 8.370 nan 0.000 0.497 64 N N 0.986 119.704 118.700 0.029 0.000 2.244 64 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 64 N C 1.521 177.062 175.510 0.051 0.000 1.016 64 N CA 0.733 53.807 53.050 0.040 0.000 0.866 64 N CB 0.044 38.561 38.487 0.051 0.000 0.980 64 N HN 0.320 nan 8.380 nan 0.000 0.430 65 E N 0.858 121.092 120.200 0.056 0.000 2.031 65 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 65 E C 1.371 178.015 176.600 0.073 0.000 0.994 65 E CA 0.829 57.275 56.400 0.075 0.000 0.800 65 E CB -0.099 29.640 29.700 0.065 0.000 0.752 65 E HN 0.305 nan 8.360 nan 0.000 0.447 66 L N 1.154 122.406 121.223 0.049 0.000 2.549 66 L HA -0.087 4.253 4.340 -0.000 0.000 0.229 66 L C 1.913 178.797 176.870 0.022 0.000 1.158 66 L CA 0.206 55.070 54.840 0.040 0.000 0.842 66 L CB -0.332 41.742 42.059 0.024 0.000 0.952 66 L HN 0.180 nan 8.230 nan 0.000 0.452 67 N N -0.349 118.361 118.700 0.016 0.000 2.415 67 N HA -0.020 4.720 4.740 -0.000 0.000 0.174 67 N C 1.739 177.217 175.510 -0.054 0.000 1.048 67 N CA 0.346 53.385 53.050 -0.017 0.000 0.895 67 N CB 0.267 38.748 38.487 -0.009 0.000 1.036 67 N HN 0.172 nan 8.380 nan 0.000 0.449 68 L N 2.557 123.771 121.223 -0.014 0.000 2.187 68 L HA -0.035 4.305 4.340 -0.000 0.000 0.213 68 L C -1.072 175.548 176.870 -0.417 0.000 1.100 68 L CA 1.792 56.585 54.840 -0.080 0.000 0.765 68 L CB -0.809 41.338 42.059 0.147 0.000 0.904 68 L HN 0.126 nan 8.230 nan 0.000 0.437 69 P HA 0.049 nan 4.420 nan 0.000 0.252 69 P C 0.441 177.578 177.300 -0.272 0.000 1.218 69 P CA 0.615 63.505 63.100 -0.351 0.000 0.807 69 P CB 0.145 31.930 31.700 0.142 0.000 1.072 70 N N -0.531 118.045 118.700 -0.208 0.000 2.373 70 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 70 N C 1.668 177.026 175.510 -0.254 0.000 1.082 70 N CA 0.483 53.430 53.050 -0.173 0.000 0.885 70 N CB -0.289 38.131 38.487 -0.111 0.000 0.977 70 N HN 0.157 nan 8.380 nan 0.000 0.462 71 L N -0.486 120.533 121.223 -0.340 0.000 2.269 71 L HA 0.273 4.613 4.340 -0.000 0.000 0.200 71 L C 2.261 178.811 176.870 -0.533 0.000 1.069 71 L CA 0.435 55.004 54.840 -0.453 0.000 0.804 71 L CB -0.478 41.379 42.059 -0.337 0.000 0.987 71 L HN 0.060 nan 8.230 nan 0.000 0.468 72 A N 0.651 123.098 122.820 -0.622 0.000 1.927 72 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 72 A C 2.432 179.789 177.584 -0.378 0.000 1.185 72 A CA 2.332 53.884 52.037 -0.808 0.000 0.639 72 A CB -0.745 17.020 19.000 -2.058 0.000 0.820 72 A HN 0.430 nan 8.150 nan 0.000 0.451 73 A N -0.591 122.053 122.820 -0.294 0.000 1.897 73 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 73 A C 2.452 179.957 177.584 -0.133 0.000 1.181 73 A CA 1.665 53.626 52.037 -0.126 0.000 0.620 73 A CB -0.991 17.957 19.000 -0.085 0.000 0.821 73 A HN 1.196 nan 8.150 nan 0.000 0.443 74 A N -1.784 120.888 122.820 -0.247 0.000 2.131 74 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 74 A C 1.893 179.332 177.584 -0.243 0.000 1.158 74 A CA 1.488 53.353 52.037 -0.286 0.000 0.665 74 A CB -0.706 18.032 19.000 -0.436 0.000 0.795 74 A HN 0.721 nan 8.150 nan 0.000 0.460 75 Y N -2.574 117.668 120.300 -0.097 0.000 2.522 75 Y HA 0.057 4.606 4.550 -0.000 0.000 0.277 75 Y C 2.792 178.666 175.900 -0.044 0.000 1.104 75 Y CA 0.403 58.460 58.100 -0.073 0.000 1.260 75 Y CB 0.245 38.648 38.460 -0.096 0.000 1.151 75 Y HN 0.312 nan 8.280 nan 0.000 0.539 76 S N -0.641 115.125 115.700 0.109 0.000 2.515 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 76 S C 2.089 176.725 174.600 0.060 0.000 0.987 76 S CA 1.119 59.370 58.200 0.085 0.000 0.936 76 S CB -0.247 63.002 63.200 0.082 0.000 0.766 76 S HN 0.393 nan 8.310 nan 0.000 0.528 77 S N 0.299 116.027 115.700 0.047 0.000 2.441 77 S HA 0.236 4.706 4.470 -0.000 0.000 0.224 77 S C 1.552 176.177 174.600 0.042 0.000 1.043 77 S CA 0.121 58.339 58.200 0.030 0.000 0.948 77 S CB -0.246 62.955 63.200 0.002 0.000 0.810 77 S HN 0.641 nan 8.310 nan 0.000 0.504 78 I N 0.709 121.322 120.570 0.072 0.000 3.578 78 I HA 0.253 4.423 4.170 -0.000 0.000 0.295 78 I C 1.462 177.619 176.117 0.068 0.000 1.280 78 I CA 0.327 61.675 61.300 0.080 0.000 1.347 78 I CB 0.024 38.105 38.000 0.135 0.000 1.051 78 I HN 0.339 nan 8.210 nan 0.000 0.460 79 L N -0.484 120.780 121.223 0.067 0.000 2.249 79 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 79 L C 2.340 179.229 176.870 0.032 0.000 1.090 79 L CA 0.776 55.641 54.840 0.042 0.000 0.802 79 L CB -0.019 42.069 42.059 0.047 0.000 0.947 79 L HN 0.204 nan 8.230 nan 0.000 0.453 80 S N -0.748 114.974 115.700 0.036 0.000 2.341 80 S HA -0.075 4.395 4.470 -0.000 0.000 0.216 80 S C 1.667 176.281 174.600 0.023 0.000 1.034 80 S CA 0.850 59.066 58.200 0.027 0.000 0.964 80 S CB 0.019 63.236 63.200 0.028 0.000 0.882 80 S HN 0.263 nan 8.310 nan 0.000 0.469 81 S N 2.088 117.802 115.700 0.024 0.000 2.795 81 S HA 0.121 4.591 4.470 -0.000 0.000 0.236 81 S C 1.194 175.805 174.600 0.019 0.000 0.973 81 S CA 0.160 58.371 58.200 0.020 0.000 0.982 81 S CB -0.272 62.940 63.200 0.019 0.000 0.786 81 S HN 0.271 nan 8.310 nan 0.000 0.538 82 L N 0.400 121.635 121.223 0.020 0.000 2.425 82 L HA 0.308 4.648 4.340 -0.000 0.000 0.215 82 L C 1.399 178.276 176.870 0.011 0.000 1.065 82 L CA 1.775 56.625 54.840 0.016 0.000 0.842 82 L CB -0.618 41.451 42.059 0.016 0.000 1.033 82 L HN 0.463 nan 8.230 nan 0.000 0.474 83 G N 0.431 109.238 108.800 0.012 0.000 2.227 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.168 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.168 83 G C 0.069 174.974 174.900 0.009 0.000 1.006 83 G CA 0.259 45.364 45.100 0.009 0.000 0.684 83 G HN 0.400 nan 8.290 nan 0.000 0.489 84 E N 0.443 120.649 120.200 0.010 0.000 2.250 84 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 84 E C -0.026 176.583 176.600 0.014 0.000 1.033 84 E CA -0.870 55.535 56.400 0.009 0.000 0.888 84 E CB 0.723 30.427 29.700 0.007 0.000 1.151 84 E HN 0.192 nan 8.360 nan 0.000 0.412 85 N N 2.721 121.429 118.700 0.013 0.000 2.817 85 N HA 0.294 5.034 4.740 -0.000 0.000 0.234 85 N C -2.354 173.168 175.510 0.021 0.000 1.066 85 N CA -1.961 51.099 53.050 0.017 0.000 0.926 85 N CB 0.905 39.400 38.487 0.014 0.000 1.176 85 N HN 0.208 nan 8.380 nan 0.000 0.506 86 P HA 0.023 nan 4.420 nan 0.000 0.252 86 P C -0.459 176.866 177.300 0.041 0.000 1.635 86 P CA 0.526 63.649 63.100 0.038 0.000 1.206 86 P CB 0.942 32.672 31.700 0.049 0.000 1.911 87 Q N 0.904 120.723 119.800 0.032 0.000 1.812 87 Q HA 0.118 4.458 4.340 -0.000 0.000 0.196 87 Q C 0.953 176.967 176.000 0.023 0.000 0.679 87 Q CA 0.054 55.875 55.803 0.030 0.000 0.793 87 Q CB 0.297 29.050 28.738 0.025 0.000 1.215 87 Q HN 0.082 nan 8.270 nan 0.000 0.412 88 R N 0.085 120.596 120.500 0.019 0.000 3.495 88 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 88 R C 1.073 177.380 176.300 0.013 0.000 0.964 88 R CA 1.193 57.300 56.100 0.013 0.000 1.135 88 R CB -0.023 30.283 30.300 0.010 0.000 0.939 88 R HN 0.220 nan 8.270 nan 0.000 0.467 89 Q N -0.444 119.361 119.800 0.008 0.000 2.304 89 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 89 Q C 1.994 177.998 176.000 0.007 0.000 0.936 89 Q CA 1.206 57.013 55.803 0.007 0.000 0.878 89 Q CB 0.268 29.008 28.738 0.003 0.000 0.983 89 Q HN 0.791 nan 8.270 nan 0.000 0.516 90 G N 0.712 109.515 108.800 0.005 0.000 2.394 90 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 90 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 90 G C 1.212 176.117 174.900 0.007 0.000 1.176 90 G CA 0.350 45.451 45.100 0.003 0.000 0.786 90 G HN 0.224 nan 8.290 nan 0.000 0.533 91 L N 0.060 121.290 121.223 0.011 0.000 2.492 91 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 91 L C 2.338 179.233 176.870 0.042 0.000 1.132 91 L CA 0.116 54.968 54.840 0.019 0.000 0.850 91 L CB -0.209 41.860 42.059 0.017 0.000 0.966 91 L HN 0.118 nan 8.230 nan 0.000 0.454 92 L N -0.034 121.212 121.223 0.038 0.000 2.064 92 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 92 L C 1.859 178.777 176.870 0.081 0.000 1.077 92 L CA 2.001 56.870 54.840 0.049 0.000 0.766 92 L CB -0.297 41.779 42.059 0.028 0.000 0.890 92 L HN 0.224 nan 8.230 nan 0.000 0.435 93 K N -2.414 118.035 120.400 0.081 0.000 2.413 93 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 93 K C 1.472 178.165 176.600 0.156 0.000 1.041 93 K CA 0.417 56.784 56.287 0.133 0.000 1.082 93 K CB 0.452 33.001 32.500 0.081 0.000 0.871 93 K HN 0.188 nan 8.250 nan 0.000 0.535 94 T N 2.137 116.746 114.554 0.092 0.000 2.759 94 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 94 T C -1.065 173.654 174.700 0.033 0.000 1.042 94 T CA 1.027 63.145 62.100 0.029 0.000 1.140 94 T CB -0.718 68.134 68.868 -0.027 0.000 0.864 94 T HN 0.231 nan 8.240 nan 0.000 0.455 95 P HA -0.051 nan 4.420 nan 0.000 0.230 95 P C 0.417 177.715 177.300 -0.003 0.000 1.158 95 P CA 1.014 64.180 63.100 0.110 0.000 0.769 95 P CB -0.171 31.596 31.700 0.112 0.000 0.807 96 W N -0.058 121.298 121.300 0.093 0.000 2.792 96 W HA 0.305 4.965 4.660 -0.000 0.000 0.262 96 W C 2.733 179.293 176.519 0.067 0.000 1.212 96 W CA 0.020 57.418 57.345 0.088 0.000 1.433 96 W CB -0.523 28.971 29.460 0.057 0.000 1.004 96 W HN -0.211 nan 8.180 nan 0.000 0.608 97 R N 0.513 121.148 120.500 0.225 0.000 2.070 97 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 97 R C 2.268 178.605 176.300 0.061 0.000 1.137 97 R CA 1.768 57.937 56.100 0.115 0.000 0.945 97 R CB -0.949 29.384 30.300 0.055 0.000 0.845 97 R HN 0.096 nan 8.270 nan 0.000 0.430 98 A N 1.007 123.819 122.820 -0.013 0.000 2.067 98 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 98 A C 2.268 179.900 177.584 0.079 0.000 1.158 98 A CA 1.360 53.324 52.037 -0.122 0.000 0.661 98 A CB -0.398 18.313 19.000 -0.481 0.000 0.801 98 A HN 0.408 nan 8.150 nan 0.000 0.452 99 A N -0.763 122.155 122.820 0.164 0.000 1.858 99 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 99 A C 2.469 180.147 177.584 0.157 0.000 1.190 99 A CA 2.055 54.197 52.037 0.174 0.000 0.617 99 A CB -0.961 18.008 19.000 -0.053 0.000 0.827 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 S N -0.887 114.911 115.700 0.163 0.000 2.453 100 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 100 S C 2.013 176.750 174.600 0.229 0.000 1.005 100 S CA 1.117 59.428 58.200 0.185 0.000 0.949 100 S CB -0.394 62.913 63.200 0.179 0.000 0.774 100 S HN 0.738 nan 8.310 nan 0.000 0.510 101 A N 0.785 123.719 122.820 0.191 0.000 1.969 101 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 101 A C 2.040 179.880 177.584 0.428 0.000 1.169 101 A CA 1.586 53.778 52.037 0.258 0.000 0.635 101 A CB -0.534 18.526 19.000 0.099 0.000 0.810 101 A HN 0.571 nan 8.150 nan 0.000 0.445 102 M N -0.033 119.733 119.600 0.277 0.000 2.156 102 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 102 M C 1.982 178.468 176.300 0.310 0.000 1.067 102 M CA 1.651 57.113 55.300 0.269 0.000 1.131 102 M CB -0.623 32.109 32.600 0.219 0.000 1.368 102 M HN 0.505 nan 8.290 nan 0.000 0.416 103 Q N -1.446 118.508 119.800 0.256 0.000 2.364 103 Q HA -0.148 4.192 4.340 -0.000 0.000 0.209 103 Q C 1.748 177.878 176.000 0.216 0.000 0.977 103 Q CA 1.231 57.155 55.803 0.200 0.000 0.885 103 Q CB -0.370 28.459 28.738 0.151 0.000 0.941 103 Q HN 0.552 nan 8.270 nan 0.000 0.464 104 F N 0.095 120.148 119.950 0.171 0.000 2.059 104 F HA -0.110 4.417 4.527 -0.000 0.000 0.289 104 F C 1.278 177.109 175.800 0.052 0.000 1.128 104 F CA 0.952 59.005 58.000 0.088 0.000 1.181 104 F CB -0.081 38.969 39.000 0.084 0.000 1.012 104 F HN -0.086 nan 8.300 nan 0.000 0.473 105 F N 0.656 120.782 119.950 0.293 0.000 2.605 105 F HA -0.079 4.448 4.527 -0.000 0.000 0.296 105 F C 1.715 177.517 175.800 0.002 0.000 1.146 105 F CA 1.233 59.317 58.000 0.141 0.000 1.478 105 F CB -1.440 37.649 39.000 0.149 0.000 1.107 105 F HN 0.103 nan 8.300 nan 0.000 0.600 106 T N -4.063 110.575 114.554 0.141 0.000 3.339 106 T HA 0.138 4.488 4.350 -0.000 0.000 0.292 106 T C 1.249 175.957 174.700 0.014 0.000 1.012 106 T CA -0.527 61.609 62.100 0.058 0.000 0.937 106 T CB -0.251 68.790 68.868 0.289 0.000 1.164 106 T HN 0.379 nan 8.240 nan 0.000 0.509 107 K N 0.915 121.244 120.400 -0.119 0.000 2.296 107 K HA 0.191 4.511 4.320 -0.000 0.000 0.200 107 K C 2.275 178.787 176.600 -0.146 0.000 1.048 107 K CA 0.837 57.045 56.287 -0.132 0.000 0.966 107 K CB -0.663 31.671 32.500 -0.276 0.000 0.754 107 K HN 0.256 nan 8.250 nan 0.000 0.466 108 G N 0.603 109.258 108.800 -0.242 0.000 2.527 108 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 108 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 108 G C 0.865 175.643 174.900 -0.203 0.000 1.117 108 G CA 0.493 45.436 45.100 -0.261 0.000 0.759 108 G HN 0.352 nan 8.290 nan 0.000 0.556 109 Y N 0.732 120.988 120.300 -0.072 0.000 2.092 109 Y HA -0.132 4.418 4.550 -0.000 0.000 0.282 109 Y C 2.965 178.825 175.900 -0.067 0.000 1.126 109 Y CA 1.239 59.307 58.100 -0.053 0.000 1.111 109 Y CB -0.122 38.326 38.460 -0.020 0.000 0.987 109 Y HN 0.328 nan 8.280 nan 0.000 0.489 110 Q N 1.508 121.382 119.800 0.123 0.000 2.425 110 Q HA -0.003 4.337 4.340 -0.000 0.000 0.213 110 Q C -0.936 175.056 176.000 -0.014 0.000 0.950 110 Q CA 0.554 56.380 55.803 0.039 0.000 0.979 110 Q CB -0.503 28.251 28.738 0.026 0.000 0.997 110 Q HN 0.469 nan 8.270 nan 0.000 0.509 111 E N 0.854 121.028 120.200 -0.043 0.000 2.224 111 E HA 0.332 4.682 4.350 -0.000 0.000 0.265 111 E C -1.248 175.289 176.600 -0.106 0.000 0.878 111 E CA -0.586 55.764 56.400 -0.083 0.000 0.759 111 E CB 2.124 31.753 29.700 -0.118 0.000 1.164 111 E HN 0.071 nan 8.360 nan 0.000 0.414 112 T N 2.587 117.091 114.554 -0.082 0.000 2.797 112 T HA 0.229 4.579 4.350 -0.000 0.000 0.279 112 T C 1.220 175.873 174.700 -0.079 0.000 0.991 112 T CA -0.645 61.408 62.100 -0.078 0.000 0.979 112 T CB 0.542 69.385 68.868 -0.041 0.000 0.943 112 T HN 0.539 nan 8.240 nan 0.000 0.444 113 I N -0.092 120.428 120.570 -0.084 0.000 3.492 113 I HA 0.049 4.219 4.170 -0.000 0.000 0.305 113 I C 1.311 177.409 176.117 -0.032 0.000 1.256 113 I CA 0.480 61.745 61.300 -0.059 0.000 1.244 113 I CB -0.423 37.557 38.000 -0.033 0.000 1.001 113 I HN 0.324 nan 8.210 nan 0.000 0.536 114 S N 0.989 116.671 115.700 -0.030 0.000 2.456 114 S HA 0.002 4.472 4.470 -0.000 0.000 0.224 114 S C 1.158 175.745 174.600 -0.022 0.000 1.035 114 S CA 0.560 58.748 58.200 -0.020 0.000 0.940 114 S CB 0.016 63.206 63.200 -0.015 0.000 0.799 114 S HN 0.539 nan 8.310 nan 0.000 0.508 115 D N 0.723 121.106 120.400 -0.028 0.000 2.367 115 D HA 0.152 4.792 4.640 -0.000 0.000 0.207 115 D C 1.565 177.846 176.300 -0.030 0.000 1.034 115 D CA 0.260 54.244 54.000 -0.026 0.000 0.861 115 D CB 0.184 40.968 40.800 -0.028 0.000 0.943 115 D HN 0.186 nan 8.370 nan 0.000 0.515 116 V N 0.393 120.285 119.914 -0.038 0.000 2.685 116 V HA -0.038 4.082 4.120 -0.000 0.000 0.244 116 V C 1.866 177.942 176.094 -0.031 0.000 1.054 116 V CA 0.485 62.760 62.300 -0.041 0.000 1.076 116 V CB -0.042 31.745 31.823 -0.060 0.000 0.725 116 V HN 0.064 nan 8.190 nan 0.000 0.467 117 L N 0.086 121.293 121.223 -0.026 0.000 1.829 117 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 117 L C 1.107 177.968 176.870 -0.016 0.000 1.087 117 L CA 1.859 56.687 54.840 -0.021 0.000 0.988 117 L CB -0.883 41.165 42.059 -0.019 0.000 0.943 117 L HN 0.624 nan 8.230 nan 0.000 0.499 118 N N -1.526 117.167 118.700 -0.011 0.000 6.190 118 N HA -0.249 4.491 4.740 -0.000 0.000 0.396 118 N C -0.635 174.874 175.510 -0.001 0.000 1.008 118 N CA 0.902 53.949 53.050 -0.006 0.000 2.116 118 N CB -0.559 37.923 38.487 -0.008 0.000 0.691 118 N HN 0.597 nan 8.380 nan 0.000 0.575 119 D N -1.948 118.456 120.400 0.006 0.000 2.733 119 D HA -0.194 4.446 4.640 -0.000 0.000 0.232 119 D C -0.080 176.231 176.300 0.018 0.000 1.161 119 D CA 1.262 55.270 54.000 0.013 0.000 0.653 119 D CB -1.637 39.169 40.800 0.009 0.000 1.052 119 D HN 0.786 nan 8.370 nan 0.000 0.424 120 A N 0.623 123.456 122.820 0.022 0.000 3.033 120 A HA 0.268 4.588 4.320 -0.000 0.000 0.250 120 A C 1.115 178.737 177.584 0.064 0.000 1.633 120 A CA -0.431 51.621 52.037 0.025 0.000 1.290 120 A CB -0.465 18.547 19.000 0.019 0.000 1.048 120 A HN 0.417 nan 8.150 nan 0.000 0.648 121 I N -0.107 120.500 120.570 0.063 0.000 3.248 121 I HA -0.236 3.933 4.170 -0.000 0.000 0.344 121 I C 0.543 176.741 176.117 0.136 0.000 1.190 121 I CA 0.873 62.229 61.300 0.092 0.000 1.489 121 I CB 0.186 38.222 38.000 0.060 0.000 1.285 121 I HN 0.564 nan 8.210 nan 0.000 0.516 122 F N 6.855 126.812 119.950 0.012 0.000 2.733 122 F HA 0.077 4.604 4.527 -0.000 0.000 0.344 122 F C 1.064 176.878 175.800 0.024 0.000 1.179 122 F CA -0.257 57.753 58.000 0.017 0.000 1.316 122 F CB -0.285 38.722 39.000 0.011 0.000 1.577 122 F HN 0.514 nan 8.300 nan 0.000 0.591 123 D N 0.676 121.023 120.400 -0.088 0.000 2.085 123 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 123 D C 1.785 177.969 176.300 -0.192 0.000 0.981 123 D CA 2.041 55.988 54.000 -0.087 0.000 0.834 123 D CB 0.127 40.904 40.800 -0.037 0.000 0.992 123 D HN 0.618 nan 8.370 nan 0.000 0.457 124 E N -0.589 119.464 120.200 -0.245 0.000 3.871 124 E HA -0.372 3.978 4.350 -0.000 0.000 0.238 124 E C -0.123 176.435 176.600 -0.070 0.000 1.237 124 E CA 1.434 57.688 56.400 -0.243 0.000 2.074 124 E CB -1.855 27.560 29.700 -0.475 0.000 1.805 124 E HN 0.275 nan 8.360 nan 0.000 0.314 125 D N 0.440 120.802 120.400 -0.063 0.000 2.975 125 D HA -0.143 4.497 4.640 -0.000 0.000 0.227 125 D C 0.400 176.751 176.300 0.086 0.000 1.065 125 D CA 1.810 55.813 54.000 0.004 0.000 1.606 125 D CB -0.709 40.092 40.800 0.001 0.000 1.159 125 D HN 0.509 nan 8.370 nan 0.000 0.481 126 H N 0.278 119.324 119.070 -0.040 0.000 1.933 126 H HA -0.057 4.499 4.556 -0.000 0.000 0.174 126 H C 0.392 175.707 175.328 -0.022 0.000 0.918 126 H CA 0.603 56.635 56.048 -0.027 0.000 0.958 126 H CB 0.397 30.144 29.762 -0.025 0.000 1.056 126 H HN 0.281 nan 8.280 nan 0.000 0.350 127 D N 1.206 121.570 120.400 -0.060 0.000 2.903 127 D HA -0.212 4.428 4.640 -0.000 0.000 0.228 127 D C -0.688 175.474 176.300 -0.230 0.000 1.178 127 D CA 1.025 54.958 54.000 -0.113 0.000 0.740 127 D CB -1.120 39.648 40.800 -0.054 0.000 1.077 127 D HN 0.338 nan 8.370 nan 0.000 0.419 128 E N -0.310 119.559 120.200 -0.551 0.000 2.187 128 E HA 0.260 4.610 4.350 -0.000 0.000 0.268 128 E C 0.497 176.802 176.600 -0.492 0.000 0.896 128 E CA -1.151 54.926 56.400 -0.539 0.000 0.766 128 E CB 1.396 30.726 29.700 -0.617 0.000 1.142 128 E HN 0.407 nan 8.360 nan 0.000 0.408 129 M N 2.325 121.794 119.600 -0.218 0.000 2.209 129 M HA -0.111 4.369 4.480 -0.000 0.000 0.361 129 M C -0.977 175.236 176.300 -0.145 0.000 1.211 129 M CA 0.701 55.926 55.300 -0.125 0.000 0.899 129 M CB 0.243 32.834 32.600 -0.017 0.000 1.817 129 M HN 0.147 nan 8.290 nan 0.000 0.476 130 V N 7.466 127.216 119.914 -0.274 0.000 2.531 130 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 130 V C -0.378 175.579 176.094 -0.228 0.000 1.034 130 V CA -0.600 61.526 62.300 -0.291 0.000 0.865 130 V CB 1.899 33.370 31.823 -0.585 0.000 0.995 130 V HN 0.746 nan 8.190 nan 0.000 0.424 131 I N 4.828 125.386 120.570 -0.020 0.000 2.465 131 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 131 I C -0.818 175.366 176.117 0.111 0.000 1.014 131 I CA -0.867 60.500 61.300 0.111 0.000 1.093 131 I CB 2.325 40.439 38.000 0.189 0.000 1.267 131 I HN 0.261 nan 8.210 nan 0.000 0.431 132 V N 6.656 126.662 119.914 0.154 0.000 2.289 132 V HA 0.269 4.389 4.120 -0.000 0.000 0.272 132 V C -0.023 176.167 176.094 0.161 0.000 1.026 132 V CA -0.782 61.596 62.300 0.130 0.000 0.807 132 V CB 0.738 32.633 31.823 0.119 0.000 1.044 132 V HN 0.718 nan 8.190 nan 0.000 0.443 133 K N 1.788 122.295 120.400 0.178 0.000 2.209 133 K HA 0.554 4.874 4.320 -0.000 0.000 0.238 133 K C 0.105 176.809 176.600 0.175 0.000 1.028 133 K CA -0.880 55.590 56.287 0.306 0.000 0.935 133 K CB 0.557 33.256 32.500 0.331 0.000 1.162 133 K HN 0.353 nan 8.250 nan 0.000 0.485 134 D N 0.121 120.642 120.400 0.202 0.000 2.702 134 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 134 D C -0.641 175.602 176.300 -0.096 0.000 1.164 134 D CA 0.913 54.912 54.000 -0.002 0.000 0.638 134 D CB -1.174 39.681 40.800 0.092 0.000 1.041 134 D HN 0.425 nan 8.370 nan 0.000 0.422 135 I N 1.248 121.712 120.570 -0.176 0.000 2.379 135 I HA 0.001 4.171 4.170 -0.000 0.000 0.290 135 I C 1.056 177.036 176.117 -0.228 0.000 1.063 135 I CA -0.088 61.119 61.300 -0.155 0.000 1.351 135 I CB 0.543 38.465 38.000 -0.130 0.000 1.410 135 I HN -0.200 nan 8.210 nan 0.000 0.505 136 D N 8.460 128.723 120.400 -0.228 0.000 2.417 136 D HA 0.132 4.772 4.640 -0.000 0.000 0.250 136 D C -0.172 175.745 176.300 -0.639 0.000 1.166 136 D CA 0.569 54.362 54.000 -0.343 0.000 0.881 136 D CB 1.170 41.815 40.800 -0.258 0.000 1.164 136 D HN 0.349 nan 8.370 nan 0.000 0.467 137 M N 3.689 122.879 119.600 -0.682 0.000 2.393 137 M HA 0.404 4.884 4.480 -0.000 0.000 0.299 137 M C -2.193 173.670 176.300 -0.729 0.000 1.103 137 M CA -0.746 54.078 55.300 -0.794 0.000 0.910 137 M CB 1.803 34.164 32.600 -0.398 0.000 1.659 137 M HN 0.126 nan 8.290 nan 0.000 0.445 138 F N 1.299 121.134 119.950 -0.192 0.000 2.562 138 F HA 0.762 5.289 4.527 -0.000 0.000 0.319 138 F C -0.419 175.209 175.800 -0.287 0.000 1.154 138 F CA -0.912 56.949 58.000 -0.231 0.000 0.931 138 F CB 1.022 39.955 39.000 -0.111 0.000 1.198 138 F HN 0.516 nan 8.300 nan 0.000 0.444 139 S N 2.367 117.850 115.700 -0.361 0.000 2.810 139 S HA 0.829 5.299 4.470 -0.000 0.000 0.315 139 S C -1.016 173.491 174.600 -0.155 0.000 1.138 139 S CA -0.717 57.255 58.200 -0.380 0.000 0.889 139 S CB 1.456 64.219 63.200 -0.728 0.000 1.236 139 S HN 0.553 nan 8.310 nan 0.000 0.548 140 M N 1.522 121.202 119.600 0.133 0.000 2.383 140 M HA 0.369 4.849 4.480 -0.000 0.000 0.325 140 M C -0.901 175.681 176.300 0.469 0.000 1.092 140 M CA -0.447 55.043 55.300 0.315 0.000 0.961 140 M CB 1.081 33.824 32.600 0.237 0.000 1.672 140 M HN 0.702 nan 8.290 nan 0.000 0.438 141 C N 4.190 123.754 119.300 0.441 0.000 2.416 141 C HA 0.120 4.580 4.460 -0.000 0.000 0.355 141 C C 1.779 176.898 174.990 0.214 0.000 1.211 141 C CA -0.205 58.999 59.018 0.310 0.000 1.699 141 C CB -1.015 26.954 27.740 0.381 0.000 2.310 141 C HN 0.983 nan 8.230 nan 0.000 0.539 142 E N 2.307 122.595 120.200 0.147 0.000 2.401 142 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 142 E C 1.001 177.692 176.600 0.152 0.000 1.023 142 E CA 1.426 57.913 56.400 0.145 0.000 0.859 142 E CB -0.171 29.611 29.700 0.137 0.000 0.780 142 E HN 0.936 nan 8.360 nan 0.000 0.523 143 H N -0.253 118.749 119.070 -0.114 0.000 2.415 143 H HA 0.069 4.625 4.556 -0.000 0.000 0.297 143 H C 1.040 176.129 175.328 -0.398 0.000 1.048 143 H CA 1.172 57.005 56.048 -0.360 0.000 1.365 143 H CB 0.327 29.669 29.762 -0.700 0.000 1.421 143 H HN 0.421 nan 8.280 nan 0.000 0.533 144 H N -0.526 118.662 119.070 0.197 0.000 3.233 144 H HA 0.178 4.734 4.556 -0.000 0.000 0.263 144 H C 0.323 175.714 175.328 0.106 0.000 1.168 144 H CA 0.053 56.174 56.048 0.122 0.000 1.159 144 H CB 1.214 31.039 29.762 0.105 0.000 1.593 144 H HN 0.125 nan 8.280 nan 0.000 0.580 145 L N 1.329 122.687 121.223 0.225 0.000 3.634 145 L HA -0.191 4.149 4.340 -0.000 0.000 0.423 145 L C -0.828 176.130 176.870 0.147 0.000 1.253 145 L CA 0.054 54.995 54.840 0.168 0.000 0.885 145 L CB -1.943 40.192 42.059 0.127 0.000 1.789 145 L HN 0.021 nan 8.230 nan 0.000 0.904 146 V N -1.248 118.789 119.914 0.204 0.000 2.555 146 V HA 0.516 4.636 4.120 -0.000 0.000 0.302 146 V C -1.612 174.605 176.094 0.205 0.000 1.038 146 V CA -1.581 60.810 62.300 0.152 0.000 0.887 146 V CB 1.964 33.864 31.823 0.129 0.000 0.991 146 V HN -0.050 nan 8.190 nan 0.000 0.434 147 P HA 0.209 nan 4.420 nan 0.000 0.276 147 P C -0.893 176.598 177.300 0.317 0.000 1.264 147 P CA 0.162 63.374 63.100 0.186 0.000 0.815 147 P CB 0.201 31.971 31.700 0.116 0.000 1.121 148 F N -3.254 116.714 119.950 0.030 0.000 3.484 148 F HA 0.341 4.868 4.527 -0.000 0.000 0.332 148 F C -1.687 174.077 175.800 -0.059 0.000 0.972 148 F CA -1.254 56.682 58.000 -0.105 0.000 1.503 148 F CB -0.861 37.931 39.000 -0.346 0.000 1.805 148 F HN 0.139 nan 8.300 nan 0.000 0.848 149 V N 1.861 121.775 119.914 0.001 0.000 2.837 149 V HA 1.116 5.236 4.120 -0.000 0.000 0.310 149 V C 0.282 176.362 176.094 -0.023 0.000 1.059 149 V CA 0.283 62.572 62.300 -0.019 0.000 1.004 149 V CB 0.797 32.686 31.823 0.110 0.000 1.045 149 V HN 1.640 nan 8.190 nan 0.000 0.465 150 G N 2.279 111.028 108.800 -0.085 0.000 2.529 150 G HA2 0.538 4.498 3.960 -0.000 0.000 0.238 150 G HA3 0.538 4.498 3.960 -0.000 0.000 0.238 150 G C -1.481 173.342 174.900 -0.129 0.000 1.207 150 G CA -0.893 44.172 45.100 -0.058 0.000 0.928 150 G HN 0.755 nan 8.290 nan 0.000 0.495 151 K N -0.461 119.866 120.400 -0.121 0.000 2.501 151 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 151 K C -1.542 174.868 176.600 -0.318 0.000 0.934 151 K CA -0.637 55.515 56.287 -0.225 0.000 0.797 151 K CB 3.112 35.500 32.500 -0.186 0.000 1.270 151 K HN 0.306 nan 8.250 nan 0.000 0.431 152 V N 2.904 122.587 119.914 -0.385 0.000 2.417 152 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 152 V C -0.964 174.888 176.094 -0.404 0.000 1.024 152 V CA -0.913 61.201 62.300 -0.311 0.000 0.861 152 V CB 1.137 32.869 31.823 -0.153 0.000 0.985 152 V HN 0.715 nan 8.190 nan 0.000 0.436 153 H N 4.369 123.489 119.070 0.083 0.000 2.466 153 H HA 0.730 5.286 4.556 -0.000 0.000 0.338 153 H C -0.627 174.820 175.328 0.200 0.000 1.091 153 H CA -0.474 55.654 56.048 0.133 0.000 1.207 153 H CB 1.621 31.468 29.762 0.141 0.000 1.466 153 H HN 0.528 nan 8.280 nan 0.000 0.493 154 I N 2.039 122.777 120.570 0.280 0.000 2.465 154 I HA 0.548 4.718 4.170 -0.000 0.000 0.291 154 I C 0.202 176.450 176.117 0.218 0.000 1.014 154 I CA -0.693 60.729 61.300 0.203 0.000 1.093 154 I CB 2.253 40.327 38.000 0.122 0.000 1.267 154 I HN 0.720 nan 8.210 nan 0.000 0.431 155 G N 5.102 113.915 108.800 0.021 0.000 2.617 155 G HA2 0.713 4.673 3.960 -0.000 0.000 0.306 155 G HA3 0.713 4.673 3.960 -0.000 0.000 0.306 155 G C -1.695 173.050 174.900 -0.259 0.000 1.360 155 G CA -0.407 44.661 45.100 -0.053 0.000 0.983 155 G HN 0.607 nan 8.290 nan 0.000 0.496 156 Y N -0.277 119.928 120.300 -0.159 0.000 2.625 156 Y HA 0.757 5.307 4.550 -0.000 0.000 0.338 156 Y C -1.612 174.277 175.900 -0.017 0.000 1.123 156 Y CA -1.839 56.113 58.100 -0.246 0.000 1.046 156 Y CB 1.539 39.875 38.460 -0.206 0.000 1.299 156 Y HN 0.426 nan 8.280 nan 0.000 0.464 157 L N 3.828 125.158 121.223 0.177 0.000 2.276 157 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 157 L C -2.504 174.485 176.870 0.197 0.000 1.024 157 L CA -1.935 52.977 54.840 0.120 0.000 0.826 157 L CB 1.763 43.898 42.059 0.126 0.000 1.211 157 L HN 0.455 nan 8.230 nan 0.000 0.422 158 P HA 0.115 nan 4.420 nan 0.000 0.270 158 P C -0.561 176.783 177.300 0.074 0.000 1.223 158 P CA 0.120 63.346 63.100 0.210 0.000 0.785 158 P CB 1.123 32.950 31.700 0.212 0.000 0.923 159 N N 0.590 119.309 118.700 0.033 0.000 3.327 159 N HA 0.152 4.892 4.740 -0.000 0.000 0.196 159 N C 0.589 176.056 175.510 -0.072 0.000 1.296 159 N CA 0.036 53.082 53.050 -0.008 0.000 1.122 159 N CB 0.401 38.890 38.487 0.004 0.000 1.279 159 N HN 0.077 nan 8.380 nan 0.000 0.559 160 K N -0.507 119.831 120.400 -0.103 0.000 2.374 160 K HA 0.318 4.638 4.320 -0.000 0.000 0.202 160 K C -0.753 175.562 176.600 -0.474 0.000 1.040 160 K CA 0.201 56.310 56.287 -0.297 0.000 1.085 160 K CB 0.952 33.417 32.500 -0.059 0.000 0.873 160 K HN 0.328 nan 8.250 nan 0.000 0.539 161 Q N 0.190 119.878 119.800 -0.185 0.000 2.353 161 Q HA 0.364 4.704 4.340 -0.000 0.000 0.275 161 Q C -1.546 174.447 176.000 -0.012 0.000 1.029 161 Q CA -0.737 55.006 55.803 -0.100 0.000 0.848 161 Q CB 3.180 31.933 28.738 0.026 0.000 1.390 161 Q HN -0.161 nan 8.270 nan 0.000 0.401 162 V N 2.353 122.280 119.914 0.022 0.000 2.447 162 V HA 0.326 4.446 4.120 -0.000 0.000 0.292 162 V C -0.786 175.347 176.094 0.065 0.000 1.021 162 V CA -0.718 61.652 62.300 0.117 0.000 0.850 162 V CB 1.401 33.317 31.823 0.155 0.000 1.005 162 V HN 0.683 nan 8.190 nan 0.000 0.426 163 L N 4.547 125.768 121.223 -0.002 0.000 2.456 163 L HA 0.646 4.986 4.340 -0.000 0.000 0.272 163 L C 1.042 177.942 176.870 0.051 0.000 1.189 163 L CA 0.806 55.636 54.840 -0.017 0.000 0.846 163 L CB 0.863 42.855 42.059 -0.112 0.000 1.111 163 L HN 0.749 nan 8.230 nan 0.000 0.475 164 G N 4.481 113.302 108.800 0.034 0.000 2.365 164 G HA2 0.265 4.225 3.960 -0.000 0.000 0.249 164 G HA3 0.265 4.225 3.960 -0.000 0.000 0.249 164 G C 0.745 175.674 174.900 0.048 0.000 1.288 164 G CA -0.418 44.706 45.100 0.041 0.000 0.887 164 G HN 0.814 nan 8.290 nan 0.000 0.524 165 L N 2.719 123.979 121.223 0.062 0.000 2.043 165 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 165 L C 3.088 179.981 176.870 0.039 0.000 1.075 165 L CA 2.158 57.037 54.840 0.065 0.000 0.752 165 L CB -0.883 41.212 42.059 0.059 0.000 0.891 165 L HN 0.520 nan 8.230 nan 0.000 0.432 166 S N -0.485 115.231 115.700 0.026 0.000 2.372 166 S HA -0.213 4.257 4.470 -0.000 0.000 0.227 166 S C 1.966 176.571 174.600 0.009 0.000 1.044 166 S CA 1.375 59.584 58.200 0.014 0.000 1.050 166 S CB -0.286 62.920 63.200 0.010 0.000 0.901 166 S HN 0.355 nan 8.310 nan 0.000 0.447 167 K N 1.168 121.573 120.400 0.009 0.000 2.209 167 K HA 0.081 4.401 4.320 -0.000 0.000 0.204 167 K C 1.906 178.504 176.600 -0.003 0.000 1.048 167 K CA 0.649 56.935 56.287 -0.002 0.000 0.940 167 K CB -0.669 31.828 32.500 -0.006 0.000 0.729 167 K HN 0.387 nan 8.250 nan 0.000 0.451 168 L N 0.378 121.608 121.223 0.011 0.000 2.093 168 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 168 L C 2.471 179.344 176.870 0.005 0.000 1.085 168 L CA 1.233 56.082 54.840 0.015 0.000 0.755 168 L CB -0.528 41.566 42.059 0.059 0.000 0.904 168 L HN 0.070 nan 8.230 nan 0.000 0.435 169 A N 0.021 122.841 122.820 -0.001 0.000 1.929 169 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 169 A C 2.349 179.917 177.584 -0.028 0.000 1.176 169 A CA 1.415 53.440 52.037 -0.021 0.000 0.628 169 A CB -0.415 18.572 19.000 -0.022 0.000 0.816 169 A HN 0.283 nan 8.150 nan 0.000 0.444 170 R N 0.398 120.884 120.500 -0.022 0.000 2.120 170 R HA -0.004 4.336 4.340 -0.000 0.000 0.234 170 R C 1.591 177.869 176.300 -0.037 0.000 1.123 170 R CA 1.581 57.662 56.100 -0.032 0.000 0.975 170 R CB -0.683 29.599 30.300 -0.030 0.000 0.866 170 R HN 0.572 nan 8.270 nan 0.000 0.446 171 I N -0.544 120.016 120.570 -0.016 0.000 2.353 171 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 171 I C 1.773 177.926 176.117 0.061 0.000 1.119 171 I CA 0.795 62.103 61.300 0.014 0.000 1.417 171 I CB -0.120 37.902 38.000 0.036 0.000 1.078 171 I HN -0.009 nan 8.210 nan 0.000 0.421 172 V N 1.149 121.079 119.914 0.028 0.000 2.490 172 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 172 V C 2.460 178.557 176.094 0.005 0.000 1.061 172 V CA 2.101 64.416 62.300 0.025 0.000 1.064 172 V CB -0.726 31.070 31.823 -0.044 0.000 0.670 172 V HN 0.538 nan 8.190 nan 0.000 0.461 173 E N 0.580 120.757 120.200 -0.037 0.000 2.072 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 173 E C 2.168 178.707 176.600 -0.102 0.000 0.985 173 E CA 1.473 57.836 56.400 -0.062 0.000 0.801 173 E CB -0.240 29.424 29.700 -0.059 0.000 0.750 173 E HN 0.604 nan 8.360 nan 0.000 0.452 174 I N 0.035 120.514 120.570 -0.150 0.000 2.315 174 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 174 I C 1.529 177.420 176.117 -0.376 0.000 1.125 174 I CA 1.367 62.487 61.300 -0.301 0.000 1.392 174 I CB -0.238 37.508 38.000 -0.425 0.000 1.065 174 I HN 0.246 nan 8.210 nan 0.000 0.424 175 Y N -1.205 119.042 120.300 -0.087 0.000 2.524 175 Y HA 0.016 4.566 4.550 -0.000 0.000 0.270 175 Y C 2.704 178.545 175.900 -0.098 0.000 1.094 175 Y CA 0.594 58.643 58.100 -0.084 0.000 1.276 175 Y CB -0.077 38.357 38.460 -0.044 0.000 1.130 175 Y HN 0.043 nan 8.280 nan 0.000 0.536 176 S N 0.545 116.273 115.700 0.048 0.000 2.453 176 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 176 S C 1.137 175.703 174.600 -0.056 0.000 1.005 176 S CA 0.470 58.654 58.200 -0.027 0.000 0.949 176 S CB -0.125 63.032 63.200 -0.072 0.000 0.774 176 S HN 0.167 nan 8.310 nan 0.000 0.510 177 R N 1.617 122.056 120.500 -0.102 0.000 3.436 177 R HA 0.519 4.859 4.340 -0.000 0.000 0.247 177 R C -0.364 175.764 176.300 -0.287 0.000 1.434 177 R CA -0.073 55.937 56.100 -0.149 0.000 1.543 177 R CB 0.108 30.287 30.300 -0.202 0.000 1.289 177 R HN 0.393 nan 8.270 nan 0.000 0.664 178 R N 0.155 120.499 120.500 -0.260 0.000 2.756 178 R HA 0.362 4.702 4.340 -0.000 0.000 0.273 178 R C -1.022 175.218 176.300 -0.100 0.000 1.030 178 R CA -1.070 54.706 56.100 -0.540 0.000 0.887 178 R CB 1.062 30.945 30.300 -0.695 0.000 1.274 178 R HN 0.090 nan 8.270 nan 0.000 0.461 179 L N 2.897 124.167 121.223 0.078 0.000 2.342 179 L HA 0.269 4.609 4.340 -0.000 0.000 0.285 179 L C 0.117 177.106 176.870 0.199 0.000 1.095 179 L CA 0.047 55.016 54.840 0.215 0.000 0.843 179 L CB 0.425 42.653 42.059 0.282 0.000 1.201 179 L HN 0.358 nan 8.230 nan 0.000 0.445 180 Q N 2.227 122.155 119.800 0.213 0.000 2.572 180 Q HA 0.640 4.980 4.340 -0.000 0.000 0.284 180 Q C -1.133 174.970 176.000 0.171 0.000 1.091 180 Q CA -0.801 55.128 55.803 0.209 0.000 0.840 180 Q CB 3.342 32.225 28.738 0.242 0.000 1.433 180 Q HN 0.283 nan 8.270 nan 0.000 0.471 181 V N 1.459 121.445 119.914 0.121 0.000 2.525 181 V HA 0.083 4.203 4.120 -0.000 0.000 0.299 181 V C 1.008 177.150 176.094 0.079 0.000 1.034 181 V CA -0.302 62.000 62.300 0.004 0.000 0.863 181 V CB 1.708 33.501 31.823 -0.051 0.000 0.999 181 V HN 0.802 nan 8.190 nan 0.000 0.423 182 Q N 3.107 122.937 119.800 0.051 0.000 2.062 182 Q HA -0.269 4.071 4.340 -0.000 0.000 0.209 182 Q C 1.575 177.630 176.000 0.091 0.000 0.996 182 Q CA 2.835 58.732 55.803 0.156 0.000 0.859 182 Q CB 0.159 28.989 28.738 0.155 0.000 0.920 182 Q HN 0.873 nan 8.270 nan 0.000 0.415 183 E N -0.066 120.150 120.200 0.026 0.000 2.147 183 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 183 E C 1.860 178.470 176.600 0.016 0.000 1.005 183 E CA 1.548 57.958 56.400 0.016 0.000 0.810 183 E CB -0.161 29.534 29.700 -0.008 0.000 0.736 183 E HN 0.301 nan 8.360 nan 0.000 0.460 184 R N 0.205 120.717 120.500 0.020 0.000 2.051 184 R HA 0.049 4.389 4.340 -0.000 0.000 0.225 184 R C 2.356 178.651 176.300 -0.008 0.000 1.155 184 R CA 0.719 56.824 56.100 0.008 0.000 0.945 184 R CB -0.549 29.766 30.300 0.024 0.000 0.840 184 R HN 0.234 nan 8.270 nan 0.000 0.432 185 L N 1.361 122.609 121.223 0.042 0.000 2.230 185 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 185 L C 1.469 178.313 176.870 -0.044 0.000 1.090 185 L CA 1.923 56.779 54.840 0.027 0.000 0.771 185 L CB -0.371 41.761 42.059 0.122 0.000 0.892 185 L HN 0.468 nan 8.230 nan 0.000 0.438 186 T N -1.115 113.429 114.554 -0.017 0.000 2.612 186 T HA -0.232 4.118 4.350 -0.000 0.000 0.251 186 T C 1.660 176.304 174.700 -0.095 0.000 1.090 186 T CA 1.080 63.161 62.100 -0.032 0.000 1.198 186 T CB -0.302 68.573 68.868 0.012 0.000 0.878 186 T HN 0.224 nan 8.240 nan 0.000 0.401 187 K N 0.968 121.322 120.400 -0.077 0.000 2.137 187 K HA -0.367 3.953 4.320 -0.000 0.000 0.216 187 K C 2.388 178.883 176.600 -0.176 0.000 1.052 187 K CA 2.156 58.384 56.287 -0.098 0.000 0.939 187 K CB -0.237 32.221 32.500 -0.071 0.000 0.724 187 K HN 0.459 nan 8.250 nan 0.000 0.465 188 Q N 0.077 119.704 119.800 -0.288 0.000 2.020 188 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 188 Q C 2.290 177.952 176.000 -0.563 0.000 0.982 188 Q CA 2.020 57.490 55.803 -0.555 0.000 0.838 188 Q CB -0.208 27.909 28.738 -1.035 0.000 0.899 188 Q HN 0.433 nan 8.270 nan 0.000 0.423 189 I N 0.828 121.133 120.570 -0.441 0.000 2.208 189 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 189 I C 2.433 178.473 176.117 -0.128 0.000 1.097 189 I CA 1.011 62.192 61.300 -0.198 0.000 1.363 189 I CB -0.495 37.455 38.000 -0.085 0.000 1.051 189 I HN 0.192 nan 8.210 nan 0.000 0.413 190 A N 0.317 123.057 122.820 -0.133 0.000 1.898 190 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 190 A C 2.486 179.996 177.584 -0.123 0.000 1.181 190 A CA 1.334 53.300 52.037 -0.120 0.000 0.620 190 A CB -0.870 18.065 19.000 -0.108 0.000 0.819 190 A HN 0.210 nan 8.150 nan 0.000 0.442 191 V N -0.089 119.749 119.914 -0.127 0.000 2.214 191 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 191 V C 3.059 179.109 176.094 -0.073 0.000 1.047 191 V CA 2.212 64.452 62.300 -0.101 0.000 0.998 191 V CB -1.171 30.587 31.823 -0.108 0.000 0.633 191 V HN 0.636 nan 8.190 nan 0.000 0.446 192 A N -0.353 122.436 122.820 -0.051 0.000 1.985 192 A HA -0.309 4.011 4.320 -0.000 0.000 0.223 192 A C 2.068 179.632 177.584 -0.033 0.000 1.189 192 A CA 2.677 54.723 52.037 0.015 0.000 0.658 192 A CB -0.817 18.257 19.000 0.125 0.000 0.820 192 A HN 0.623 nan 8.150 nan 0.000 0.464 193 I N -1.157 119.369 120.570 -0.074 0.000 2.439 193 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 193 I C 2.283 178.319 176.117 -0.135 0.000 1.139 193 I CA 1.619 62.842 61.300 -0.128 0.000 1.438 193 I CB -0.516 37.384 38.000 -0.167 0.000 1.085 193 I HN 0.243 nan 8.210 nan 0.000 0.427 194 T N 0.255 114.744 114.554 -0.108 0.000 3.023 194 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 194 T C 1.615 176.276 174.700 -0.065 0.000 1.093 194 T CA 0.977 63.021 62.100 -0.093 0.000 1.129 194 T CB -0.090 68.731 68.868 -0.079 0.000 0.899 194 T HN 0.452 nan 8.240 nan 0.000 0.491 195 E N 1.198 121.366 120.200 -0.052 0.000 2.140 195 E HA 0.190 4.540 4.350 -0.000 0.000 0.191 195 E C 2.232 178.813 176.600 -0.032 0.000 0.973 195 E CA 0.530 56.911 56.400 -0.032 0.000 0.829 195 E CB 0.003 29.693 29.700 -0.016 0.000 0.781 195 E HN 0.391 nan 8.360 nan 0.000 0.466 196 A N 0.441 123.234 122.820 -0.045 0.000 2.238 196 A HA 0.134 4.454 4.320 -0.000 0.000 0.208 196 A C 1.725 179.270 177.584 -0.064 0.000 1.177 196 A CA 0.545 52.554 52.037 -0.045 0.000 0.804 196 A CB 0.088 19.061 19.000 -0.045 0.000 0.823 196 A HN 0.159 nan 8.150 nan 0.000 0.482 197 L N -3.165 118.007 121.223 -0.086 0.000 3.467 197 L HA 0.226 4.566 4.340 -0.000 0.000 0.315 197 L C -0.056 176.775 176.870 -0.064 0.000 1.184 197 L CA -0.415 54.365 54.840 -0.100 0.000 1.124 197 L CB 0.577 42.505 42.059 -0.218 0.000 1.585 197 L HN 0.249 nan 8.230 nan 0.000 0.617 198 R N 0.494 120.962 120.500 -0.054 0.000 3.092 198 R HA -0.167 4.173 4.340 -0.000 0.000 0.245 198 R C -2.385 173.898 176.300 -0.029 0.000 0.881 198 R CA 0.217 56.299 56.100 -0.030 0.000 0.614 198 R CB -1.641 28.657 30.300 -0.003 0.000 1.128 198 R HN 0.266 nan 8.270 nan 0.000 0.483 199 P HA 0.183 nan 4.420 nan 0.000 0.312 199 P C -0.038 177.260 177.300 -0.002 0.000 1.308 199 P CA 0.022 63.109 63.100 -0.020 0.000 0.743 199 P CB 0.911 32.580 31.700 -0.053 0.000 1.364 200 A N -1.598 121.238 122.820 0.026 0.000 2.195 200 A HA 0.524 4.844 4.320 -0.000 0.000 0.210 200 A C 0.909 178.514 177.584 0.036 0.000 1.165 200 A CA 0.772 52.831 52.037 0.037 0.000 0.806 200 A CB -0.816 18.220 19.000 0.060 0.000 0.847 200 A HN 0.823 nan 8.150 nan 0.000 0.482 201 G N -1.332 107.453 108.800 -0.025 0.000 2.226 201 G HA2 0.403 4.363 3.960 -0.000 0.000 0.257 201 G HA3 0.403 4.363 3.960 -0.000 0.000 0.257 201 G C -1.070 173.542 174.900 -0.480 0.000 1.732 201 G CA -0.297 44.738 45.100 -0.109 0.000 0.914 201 G HN 0.440 nan 8.290 nan 0.000 0.742 202 V N 0.410 119.997 119.914 -0.546 0.000 2.973 202 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 202 V C 0.997 176.417 176.094 -1.123 0.000 1.066 202 V CA 0.340 62.184 62.300 -0.760 0.000 1.021 202 V CB 2.063 33.668 31.823 -0.363 0.000 1.076 202 V HN 1.715 nan 8.190 nan 0.000 0.462 203 G N 1.353 109.525 108.800 -1.047 0.000 2.618 203 G HA2 0.545 4.505 3.960 -0.000 0.000 0.289 203 G HA3 0.545 4.505 3.960 -0.000 0.000 0.289 203 G C -1.453 173.270 174.900 -0.295 0.000 1.493 203 G CA -0.173 44.535 45.100 -0.653 0.000 1.133 203 G HN 0.466 nan 8.290 nan 0.000 0.578 204 V N 1.952 121.831 119.914 -0.059 0.000 2.547 204 V HA 0.786 4.906 4.120 -0.000 0.000 0.299 204 V C -0.260 175.948 176.094 0.190 0.000 1.040 204 V CA -0.835 61.512 62.300 0.078 0.000 0.913 204 V CB 1.833 33.663 31.823 0.012 0.000 0.992 204 V HN 0.728 nan 8.190 nan 0.000 0.449 205 V N 5.852 125.928 119.914 0.270 0.000 2.668 205 V HA 0.748 4.868 4.120 -0.000 0.000 0.304 205 V C -1.186 175.052 176.094 0.240 0.000 1.071 205 V CA -0.165 62.292 62.300 0.262 0.000 0.894 205 V CB 2.173 34.181 31.823 0.308 0.000 1.008 205 V HN 0.598 nan 8.190 nan 0.000 0.425 206 V N 6.206 126.220 119.914 0.167 0.000 2.815 206 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 206 V C -0.520 175.660 176.094 0.143 0.000 1.064 206 V CA -0.346 62.026 62.300 0.120 0.000 0.952 206 V CB 2.066 33.946 31.823 0.094 0.000 1.020 206 V HN 1.073 nan 8.190 nan 0.000 0.439 207 E N 2.863 123.136 120.200 0.122 0.000 2.311 207 E HA 0.815 5.165 4.350 -0.000 0.000 0.281 207 E C -1.233 175.439 176.600 0.121 0.000 0.905 207 E CA -0.796 55.688 56.400 0.139 0.000 0.778 207 E CB 2.238 32.028 29.700 0.150 0.000 1.240 207 E HN 0.903 nan 8.360 nan 0.000 0.410 208 A N 1.942 124.863 122.820 0.168 0.000 2.604 208 A HA 0.660 4.980 4.320 -0.000 0.000 0.295 208 A C -0.718 176.992 177.584 0.210 0.000 1.067 208 A CA -0.559 51.575 52.037 0.161 0.000 0.683 208 A CB 1.858 20.968 19.000 0.185 0.000 1.281 208 A HN 0.711 nan 8.150 nan 0.000 0.407 209 T N -0.106 114.547 114.554 0.165 0.000 2.753 209 T HA 0.525 4.875 4.350 -0.000 0.000 0.297 209 T C -0.250 174.567 174.700 0.195 0.000 0.981 209 T CA -0.322 61.892 62.100 0.190 0.000 0.956 209 T CB -0.119 68.824 68.868 0.126 0.000 0.936 209 T HN 0.554 nan 8.240 nan 0.000 0.463 210 H N 3.869 123.014 119.070 0.124 0.000 2.767 210 H HA 0.158 4.714 4.556 -0.000 0.000 0.316 210 H C 0.653 176.031 175.328 0.083 0.000 1.059 210 H CA -0.518 55.600 56.048 0.116 0.000 1.461 210 H CB 1.282 31.015 29.762 -0.048 0.000 1.475 210 H HN 0.545 nan 8.280 nan 0.000 0.531 211 M N 2.289 122.001 119.600 0.187 0.000 2.659 211 M HA -0.032 4.448 4.480 -0.000 0.000 0.243 211 M C 1.437 177.764 176.300 0.047 0.000 1.111 211 M CA 0.546 55.909 55.300 0.106 0.000 1.070 211 M CB 0.036 32.694 32.600 0.097 0.000 1.525 211 M HN 0.584 nan 8.290 nan 0.000 0.517 212 C N -0.576 118.740 119.300 0.027 0.000 2.481 212 C HA 0.038 4.498 4.460 -0.000 0.000 0.275 212 C C 2.192 177.114 174.990 -0.112 0.000 1.419 212 C CA 0.551 59.488 59.018 -0.135 0.000 1.773 212 C CB -1.079 26.452 27.740 -0.348 0.000 1.862 212 C HN 0.605 nan 8.230 nan 0.000 0.530 213 M N -1.106 118.475 119.600 -0.031 0.000 2.730 213 M HA 0.100 4.580 4.480 -0.000 0.000 0.258 213 M C 2.085 178.384 176.300 -0.001 0.000 1.279 213 M CA 0.549 55.836 55.300 -0.021 0.000 1.183 213 M CB -0.731 31.865 32.600 -0.007 0.000 1.291 213 M HN 0.034 nan 8.290 nan 0.000 0.518 214 V N 1.359 121.286 119.914 0.021 0.000 2.324 214 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 214 V C 2.016 178.117 176.094 0.012 0.000 1.060 214 V CA 2.095 64.411 62.300 0.026 0.000 1.042 214 V CB -0.067 31.783 31.823 0.045 0.000 0.650 214 V HN 0.440 nan 8.190 nan 0.000 0.450 215 M N -0.864 118.738 119.600 0.003 0.000 2.348 215 M HA 0.215 4.695 4.480 -0.000 0.000 0.206 215 M C 1.024 177.315 176.300 -0.015 0.000 1.286 215 M CA 0.329 55.626 55.300 -0.005 0.000 1.229 215 M CB -0.204 32.393 32.600 -0.005 0.000 1.052 215 M HN 0.256 nan 8.290 nan 0.000 0.466 216 R N 0.428 120.911 120.500 -0.030 0.000 2.774 216 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 216 R C 0.740 177.017 176.300 -0.039 0.000 1.068 216 R CA 0.582 56.661 56.100 -0.035 0.000 1.180 216 R CB -0.174 30.096 30.300 -0.049 0.000 1.077 216 R HN 0.657 nan 8.270 nan 0.000 0.513 217 G N -0.088 108.696 108.800 -0.028 0.000 4.677 217 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.215 217 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.215 217 G C 0.572 175.465 174.900 -0.011 0.000 1.506 217 G CA 0.871 45.958 45.100 -0.022 0.000 1.016 217 G HN 1.502 nan 8.290 nan 0.000 0.653 218 V N -3.294 116.614 119.914 -0.010 0.000 3.523 218 V HA 0.493 4.613 4.120 -0.000 0.000 0.273 218 V C 0.489 176.582 176.094 -0.001 0.000 1.675 218 V CA 1.470 63.767 62.300 -0.004 0.000 1.079 218 V CB -0.193 31.628 31.823 -0.003 0.000 0.901 218 V HN 2.401 nan 8.190 nan 0.000 0.406 219 Q N 0.919 120.718 119.800 -0.002 0.000 2.460 219 Q HA -0.232 4.107 4.340 -0.000 0.000 0.311 219 Q C -0.528 175.477 176.000 0.008 0.000 1.396 219 Q CA 1.585 57.390 55.803 0.003 0.000 0.838 219 Q CB -2.548 26.192 28.738 0.003 0.000 1.140 219 Q HN 0.808 nan 8.270 nan 0.000 0.415 220 K N 1.095 121.501 120.400 0.010 0.000 2.281 220 K HA 0.449 4.769 4.320 -0.000 0.000 0.272 220 K C -0.126 176.488 176.600 0.024 0.000 1.048 220 K CA -0.662 55.634 56.287 0.015 0.000 0.898 220 K CB 1.025 33.532 32.500 0.012 0.000 1.128 220 K HN 0.292 nan 8.250 nan 0.000 0.460 221 M N 1.697 121.312 119.600 0.025 0.000 2.363 221 M HA 0.155 4.635 4.480 -0.000 0.000 0.280 221 M C 0.784 177.104 176.300 0.034 0.000 1.182 221 M CA 0.768 56.088 55.300 0.033 0.000 0.974 221 M CB 0.646 33.263 32.600 0.028 0.000 1.452 221 M HN 0.836 nan 8.290 nan 0.000 0.507 222 N N -0.893 117.831 118.700 0.040 0.000 2.292 222 N HA -0.207 4.533 4.740 -0.000 0.000 0.219 222 N C 0.029 175.569 175.510 0.049 0.000 1.011 222 N CA 1.244 54.318 53.050 0.040 0.000 2.776 222 N CB -1.263 37.242 38.487 0.030 0.000 0.819 222 N HN 0.796 nan 8.380 nan 0.000 0.457 223 S N 2.153 117.881 115.700 0.046 0.000 2.905 223 S HA -0.094 4.376 4.470 -0.000 0.000 0.293 223 S C 0.109 174.754 174.600 0.075 0.000 0.744 223 S CA 0.737 58.966 58.200 0.049 0.000 2.219 223 S CB -0.438 62.786 63.200 0.041 0.000 1.241 223 S HN 0.205 nan 8.310 nan 0.000 0.687 224 K N 1.878 122.322 120.400 0.073 0.000 2.218 224 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 224 K C 0.468 177.121 176.600 0.088 0.000 1.022 224 K CA -0.073 56.272 56.287 0.097 0.000 0.946 224 K CB 0.925 33.474 32.500 0.081 0.000 1.000 224 K HN 0.641 nan 8.250 nan 0.000 0.468 225 T N -0.169 114.459 114.554 0.124 0.000 2.833 225 T HA 0.347 4.697 4.350 -0.000 0.000 0.297 225 T C -0.464 174.304 174.700 0.112 0.000 1.015 225 T CA -0.816 61.336 62.100 0.087 0.000 0.963 225 T CB 0.652 69.542 68.868 0.036 0.000 0.955 225 T HN 0.114 nan 8.240 nan 0.000 0.449 226 V N 5.262 125.225 119.914 0.083 0.000 2.481 226 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 226 V C 0.534 176.676 176.094 0.082 0.000 1.042 226 V CA -0.588 61.768 62.300 0.093 0.000 0.928 226 V CB 1.540 33.410 31.823 0.077 0.000 0.986 226 V HN 1.123 nan 8.190 nan 0.000 0.462 227 T N 1.272 115.885 114.554 0.098 0.000 2.881 227 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 227 T C -0.358 174.398 174.700 0.094 0.000 1.000 227 T CA -0.686 61.464 62.100 0.082 0.000 0.978 227 T CB 1.684 70.600 68.868 0.080 0.000 0.997 227 T HN 0.808 nan 8.240 nan 0.000 0.443 228 S N 0.859 116.610 115.700 0.085 0.000 2.634 228 S HA 0.885 5.355 4.470 -0.000 0.000 0.296 228 S C -0.767 173.878 174.600 0.076 0.000 1.104 228 S CA -0.836 57.427 58.200 0.104 0.000 0.920 228 S CB 2.239 65.519 63.200 0.133 0.000 1.111 228 S HN 1.028 nan 8.310 nan 0.000 0.493 229 T N 2.157 116.756 114.554 0.076 0.000 3.548 229 T HA 0.449 4.799 4.350 -0.000 0.000 0.329 229 T C -1.440 173.281 174.700 0.035 0.000 0.960 229 T CA -0.610 61.514 62.100 0.040 0.000 1.041 229 T CB 0.481 69.352 68.868 0.005 0.000 1.065 229 T HN 0.628 nan 8.240 nan 0.000 0.459 230 M N 5.045 124.678 119.600 0.054 0.000 2.404 230 M HA 0.650 5.130 4.480 -0.000 0.000 0.338 230 M C -0.623 175.694 176.300 0.028 0.000 1.150 230 M CA -0.712 54.632 55.300 0.073 0.000 1.016 230 M CB 1.440 34.132 32.600 0.153 0.000 1.672 230 M HN 0.584 nan 8.290 nan 0.000 0.448 231 L N -0.293 120.927 121.223 -0.006 0.000 2.322 231 L HA 0.838 5.178 4.340 -0.000 0.000 0.252 231 L C 1.043 177.923 176.870 0.016 0.000 1.055 231 L CA -0.730 54.097 54.840 -0.022 0.000 0.849 231 L CB 1.725 43.735 42.059 -0.083 0.000 1.446 231 L HN 0.885 nan 8.230 nan 0.000 0.416 232 G N 0.255 109.062 108.800 0.012 0.000 2.632 232 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.322 232 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.322 232 G C 0.943 175.904 174.900 0.101 0.000 1.326 232 G CA 0.574 45.699 45.100 0.041 0.000 0.986 232 G HN 0.472 nan 8.290 nan 0.000 0.541 233 V N 0.168 120.169 119.914 0.146 0.000 2.252 233 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 233 V C 2.675 178.882 176.094 0.187 0.000 1.056 233 V CA 3.137 65.527 62.300 0.150 0.000 1.022 233 V CB -1.030 30.887 31.823 0.155 0.000 0.641 233 V HN 0.507 nan 8.190 nan 0.000 0.445 234 F N 0.636 120.561 119.950 -0.042 0.000 2.087 234 F HA -0.255 4.272 4.527 -0.000 0.000 0.299 234 F C 2.610 178.400 175.800 -0.016 0.000 1.100 234 F CA 2.304 60.277 58.000 -0.045 0.000 1.226 234 F CB -0.919 38.016 39.000 -0.109 0.000 0.983 234 F HN 0.093 nan 8.300 nan 0.000 0.479 235 R N 0.612 121.228 120.500 0.194 0.000 2.096 235 R HA -0.190 4.150 4.340 -0.000 0.000 0.229 235 R C 2.084 178.425 176.300 0.068 0.000 1.134 235 R CA 2.265 58.427 56.100 0.103 0.000 0.917 235 R CB -0.566 29.774 30.300 0.067 0.000 0.832 235 R HN 0.319 nan 8.270 nan 0.000 0.430 236 E N 0.147 120.382 120.200 0.058 0.000 2.047 236 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 236 E C 0.058 176.671 176.600 0.022 0.000 0.987 236 E CA 1.144 57.565 56.400 0.035 0.000 0.799 236 E CB -0.072 29.646 29.700 0.031 0.000 0.752 236 E HN 0.370 nan 8.360 nan 0.000 0.449 237 D N 0.744 121.155 120.400 0.018 0.000 2.380 237 D HA 0.026 4.666 4.640 -0.000 0.000 0.230 237 D C -1.617 174.662 176.300 -0.035 0.000 1.154 237 D CA -2.342 51.652 54.000 -0.010 0.000 0.859 237 D CB 1.166 41.956 40.800 -0.017 0.000 1.045 237 D HN -0.167 nan 8.370 nan 0.000 0.495 238 P HA -0.186 nan 4.420 nan 0.000 0.215 238 P C 0.990 178.258 177.300 -0.053 0.000 1.157 238 P CA 0.870 63.952 63.100 -0.030 0.000 0.863 238 P CB 0.274 31.966 31.700 -0.014 0.000 0.787 239 K N -0.529 119.841 120.400 -0.049 0.000 2.228 239 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 239 K C 2.091 178.640 176.600 -0.086 0.000 1.045 239 K CA 1.314 57.568 56.287 -0.055 0.000 0.931 239 K CB -1.348 31.125 32.500 -0.044 0.000 0.727 239 K HN 0.239 nan 8.250 nan 0.000 0.458 240 T N 0.291 114.770 114.554 -0.126 0.000 2.837 240 T HA -0.012 4.338 4.350 -0.000 0.000 0.248 240 T C 1.894 176.412 174.700 -0.304 0.000 1.033 240 T CA 0.321 62.287 62.100 -0.223 0.000 1.150 240 T CB 0.029 68.728 68.868 -0.280 0.000 0.865 240 T HN 0.201 nan 8.240 nan 0.000 0.425 241 R N 1.055 121.375 120.500 -0.300 0.000 2.134 241 R HA -0.225 4.115 4.340 -0.000 0.000 0.248 241 R C 2.326 178.613 176.300 -0.023 0.000 1.143 241 R CA 2.281 58.263 56.100 -0.196 0.000 0.957 241 R CB -0.333 29.944 30.300 -0.038 0.000 0.867 241 R HN 0.566 nan 8.270 nan 0.000 0.441 242 E N 0.385 120.557 120.200 -0.046 0.000 2.005 242 E HA -0.275 4.075 4.350 -0.000 0.000 0.198 242 E C 1.839 178.407 176.600 -0.054 0.000 1.010 242 E CA 1.777 58.154 56.400 -0.038 0.000 0.825 242 E CB -0.306 29.369 29.700 -0.042 0.000 0.769 242 E HN 0.450 nan 8.360 nan 0.000 0.456 243 E N -0.506 119.655 120.200 -0.064 0.000 2.253 243 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 243 E C 1.823 178.396 176.600 -0.045 0.000 1.014 243 E CA 1.427 57.790 56.400 -0.062 0.000 0.823 243 E CB -0.395 29.267 29.700 -0.064 0.000 0.736 243 E HN 0.391 nan 8.360 nan 0.000 0.478 244 F N 1.183 121.025 119.950 -0.179 0.000 2.022 244 F HA -0.138 4.389 4.527 -0.000 0.000 0.293 244 F C 1.930 177.692 175.800 -0.063 0.000 1.142 244 F CA 1.637 59.555 58.000 -0.136 0.000 1.177 244 F CB -0.812 38.055 39.000 -0.222 0.000 0.982 244 F HN -0.016 nan 8.300 nan 0.000 0.473 245 L N 0.396 121.292 121.223 -0.546 0.000 1.997 245 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 245 L C 2.673 179.310 176.870 -0.388 0.000 1.074 245 L CA 2.483 56.980 54.840 -0.572 0.000 0.763 245 L CB -1.610 40.310 42.059 -0.232 0.000 0.890 245 L HN 0.465 nan 8.230 nan 0.000 0.434 246 T N -1.929 112.487 114.554 -0.231 0.000 2.849 246 T HA -0.203 4.147 4.350 -0.000 0.000 0.270 246 T C 1.664 176.259 174.700 -0.175 0.000 1.066 246 T CA 1.036 63.036 62.100 -0.167 0.000 1.130 246 T CB -0.340 68.464 68.868 -0.108 0.000 0.864 246 T HN 0.151 nan 8.240 nan 0.000 0.481 247 L N 1.403 122.504 121.223 -0.204 0.000 2.554 247 L HA 0.445 4.785 4.340 -0.000 0.000 0.226 247 L C 1.714 178.472 176.870 -0.186 0.000 1.137 247 L CA 0.548 55.297 54.840 -0.152 0.000 0.863 247 L CB -0.442 41.565 42.059 -0.086 0.000 0.985 247 L HN 0.663 nan 8.230 nan 0.000 0.451 248 I N -5.393 114.986 120.570 -0.318 0.000 3.976 248 I HA 0.226 4.396 4.170 -0.000 0.000 0.337 248 I C 1.604 177.534 176.117 -0.312 0.000 1.359 248 I CA -0.017 61.087 61.300 -0.326 0.000 1.098 248 I CB -0.160 37.532 38.000 -0.514 0.000 1.027 248 I HN -0.047 nan 8.210 nan 0.000 0.394 249 R N 1.509 121.868 120.500 -0.234 0.000 2.254 249 R HA 0.166 4.506 4.340 -0.000 0.000 0.195 249 R C 1.360 177.592 176.300 -0.112 0.000 0.957 249 R CA 0.531 56.525 56.100 -0.177 0.000 1.024 249 R CB 0.117 30.329 30.300 -0.147 0.000 0.952 249 R HN 0.582 nan 8.270 nan 0.000 0.484 250 S N 0.000 115.642 115.700 -0.096 0.000 2.498 250 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 250 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 250 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 250 S HN 0.000 nan 8.310 nan 0.000 0.517