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 1luj_1_A DATA FIRST_RESID 150 DATA SEQUENCE TRAIPELTKL LNDEDQVVVN KAAVMVHQLS KKEASRHAIM RSPQMVSAIV DATA SEQUENCE RTMQNTNDVE TARCTAGTLH NLSHHREGLL AIFKSGGIPA LVKMLGSPVD DATA SEQUENCE SVLFYAITTL HNLLLHQEGA KMAVRLAGGL QKMVALLNKT NVKFLAITTD DATA SEQUENCE CLQILAYGNQ ESKLIILASG GPQALVNIMR TYTYEKLLWT TSRVLKVLSV DATA SEQUENCE CSSNKPAIVE AGGMQALGLH LTDPSQRLVQ NCLWTLRNLS DAATKQEGME DATA SEQUENCE GLLGTLVQLL GSDDINVVTC AAGILSNLTC NNYKNKMMVC QVGGIEALVR DATA SEQUENCE TVLRAGDRED ITEPAICALR HLTSRHQEAE MAQNAVRLHY GLPVVVKLLH DATA SEQUENCE PPSHWPLIKA TVGLIRNLAL CPANHAPLRE QGAIPRLVQL LVRAHQDTQR DATA SEQUENCE XXXXXXXXXX XXXGVRMEEI VEGCTGALHI LARDVHNRIV IRGLNTIPLF DATA SEQUENCE VQLLYSPIEN IQRVAAGVLC ELAQDKEAAE AIEAEGATAP LTELLHSRNE DATA SEQUENCE GVATYAAAVL FRMS 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 150 T HA 0.000 nan 4.350 nan 0.000 0.228 150 T C 0.000 174.703 174.700 0.005 0.000 1.109 150 T CA 0.000 62.102 62.100 0.003 0.000 1.349 150 T CB 0.000 68.869 68.868 0.001 0.000 0.612 151 R N 0.807 121.310 120.500 0.005 0.000 4.464 151 R HA 0.817 5.154 4.340 -0.004 0.000 0.229 151 R C 1.589 177.893 176.300 0.007 0.000 1.916 151 R CA 0.774 56.878 56.100 0.006 0.000 1.601 151 R CB -1.389 28.914 30.300 0.005 0.000 1.315 151 R HN 1.011 nan 8.270 nan 0.000 0.725 152 A N 0.271 123.096 122.820 0.007 0.000 2.081 152 A HA 0.181 4.499 4.320 -0.004 0.000 0.214 152 A C 2.000 179.590 177.584 0.011 0.000 1.158 152 A CA 0.456 52.498 52.037 0.008 0.000 0.724 152 A CB 0.016 19.021 19.000 0.008 0.000 0.826 152 A HN 0.462 nan 8.150 nan 0.000 0.463 153 I N 1.226 121.803 120.570 0.012 0.000 2.118 153 I HA -0.173 3.995 4.170 -0.004 0.000 0.241 153 I C -0.318 175.807 176.117 0.013 0.000 1.070 153 I CA 1.789 63.097 61.300 0.015 0.000 1.327 153 I CB -2.155 35.854 38.000 0.015 0.000 1.034 153 I HN 0.240 nan 8.210 nan 0.000 0.405 154 P HA -0.178 nan 4.420 nan 0.000 0.220 154 P C 1.426 178.731 177.300 0.009 0.000 1.148 154 P CA 1.500 64.606 63.100 0.009 0.000 0.803 154 P CB 0.081 31.785 31.700 0.008 0.000 0.782 155 E N 0.071 120.277 120.200 0.009 0.000 2.158 155 E HA -0.046 4.302 4.350 -0.004 0.000 0.191 155 E C 2.163 178.769 176.600 0.010 0.000 0.982 155 E CA 0.682 57.087 56.400 0.009 0.000 0.823 155 E CB -1.051 28.654 29.700 0.008 0.000 0.766 155 E HN 0.165 nan 8.360 nan 0.000 0.468 156 L N -0.215 121.015 121.223 0.013 0.000 2.056 156 L HA -0.130 4.208 4.340 -0.004 0.000 0.207 156 L C 2.303 179.182 176.870 0.014 0.000 1.078 156 L CA 1.535 56.383 54.840 0.015 0.000 0.749 156 L CB -0.572 41.498 42.059 0.019 0.000 0.901 156 L HN 0.156 nan 8.230 nan 0.000 0.433 157 T N -0.086 114.476 114.554 0.013 0.000 2.720 157 T HA -0.251 4.097 4.350 -0.004 0.000 0.268 157 T C 2.302 177.008 174.700 0.010 0.000 1.037 157 T CA 2.058 64.165 62.100 0.012 0.000 1.144 157 T CB -0.305 68.569 68.868 0.011 0.000 0.864 157 T HN 0.475 nan 8.240 nan 0.000 0.444 158 K N 1.340 121.746 120.400 0.009 0.000 2.001 158 K HA 0.092 4.409 4.320 -0.004 0.000 0.208 158 K C 2.288 178.893 176.600 0.009 0.000 1.048 158 K CA 1.387 57.679 56.287 0.008 0.000 0.932 158 K CB -1.371 31.134 32.500 0.007 0.000 0.715 158 K HN 0.434 nan 8.250 nan 0.000 0.437 159 L N 0.288 121.517 121.223 0.010 0.000 2.042 159 L HA -0.162 4.175 4.340 -0.004 0.000 0.210 159 L C 2.837 179.713 176.870 0.012 0.000 1.076 159 L CA 1.272 56.118 54.840 0.011 0.000 0.749 159 L CB -0.572 41.495 42.059 0.012 0.000 0.893 159 L HN 0.288 nan 8.230 nan 0.000 0.432 160 L N -0.073 121.157 121.223 0.013 0.000 2.127 160 L HA -0.225 4.113 4.340 -0.004 0.000 0.211 160 L C 1.715 178.591 176.870 0.010 0.000 1.089 160 L CA 1.079 55.927 54.840 0.013 0.000 0.757 160 L CB -0.484 41.583 42.059 0.013 0.000 0.899 160 L HN 0.438 nan 8.230 nan 0.000 0.434 161 N N -0.306 118.399 118.700 0.009 0.000 2.383 161 N HA -0.019 4.719 4.740 -0.004 0.000 0.192 161 N C 0.221 175.735 175.510 0.007 0.000 1.141 161 N CA 0.091 53.146 53.050 0.007 0.000 0.851 161 N CB -0.142 38.349 38.487 0.006 0.000 0.976 161 N HN 0.374 nan 8.380 nan 0.000 0.465 162 D N 0.403 120.808 120.400 0.008 0.000 2.352 162 D HA 0.093 4.731 4.640 -0.004 0.000 0.238 162 D C 1.396 177.700 176.300 0.007 0.000 1.286 162 D CA 0.652 54.656 54.000 0.007 0.000 0.923 162 D CB 0.872 41.676 40.800 0.008 0.000 1.146 162 D HN 0.262 nan 8.370 nan 0.000 0.471 163 E N 0.357 120.561 120.200 0.006 0.000 2.216 163 E HA 0.045 4.393 4.350 -0.004 0.000 0.192 163 E C 0.528 177.132 176.600 0.006 0.000 0.973 163 E CA 0.730 57.134 56.400 0.006 0.000 0.851 163 E CB -0.367 29.336 29.700 0.005 0.000 0.804 163 E HN 0.633 nan 8.360 nan 0.000 0.477 164 D N 0.210 120.615 120.400 0.007 0.000 2.402 164 D HA 0.083 4.721 4.640 -0.004 0.000 0.235 164 D C 1.041 177.346 176.300 0.009 0.000 1.226 164 D CA -0.074 53.930 54.000 0.007 0.000 0.918 164 D CB 0.685 41.489 40.800 0.007 0.000 1.043 164 D HN 0.296 nan 8.370 nan 0.000 0.506 165 Q N 1.890 121.695 119.800 0.009 0.000 2.242 165 Q HA -0.213 4.125 4.340 -0.004 0.000 0.211 165 Q C 1.897 177.904 176.000 0.012 0.000 0.992 165 Q CA 1.427 57.237 55.803 0.010 0.000 0.889 165 Q CB 0.018 28.762 28.738 0.010 0.000 0.913 165 Q HN 0.510 nan 8.270 nan 0.000 0.422 166 V N 0.558 120.479 119.914 0.011 0.000 2.392 166 V HA -0.246 3.872 4.120 -0.004 0.000 0.249 166 V C 2.317 178.419 176.094 0.013 0.000 1.059 166 V CA 1.905 64.212 62.300 0.012 0.000 1.051 166 V CB -0.844 30.985 31.823 0.010 0.000 0.658 166 V HN 0.416 nan 8.190 nan 0.000 0.455 167 V N -2.061 117.860 119.914 0.012 0.000 2.535 167 V HA 0.097 4.214 4.120 -0.004 0.000 0.246 167 V C 2.548 178.651 176.094 0.015 0.000 1.045 167 V CA 1.553 63.861 62.300 0.013 0.000 1.058 167 V CB -0.863 30.967 31.823 0.011 0.000 0.689 167 V HN 0.286 nan 8.190 nan 0.000 0.461 168 V N 1.531 121.453 119.914 0.014 0.000 2.380 168 V HA -0.350 3.768 4.120 -0.004 0.000 0.251 168 V C 2.330 178.435 176.094 0.018 0.000 1.063 168 V CA 3.411 65.719 62.300 0.015 0.000 1.055 168 V CB -1.221 30.610 31.823 0.013 0.000 0.657 168 V HN 0.669 nan 8.190 nan 0.000 0.455 169 N N 0.350 119.061 118.700 0.019 0.000 2.051 169 N HA -0.140 4.597 4.740 -0.004 0.000 0.192 169 N C 1.988 177.515 175.510 0.028 0.000 1.049 169 N CA 2.743 55.808 53.050 0.024 0.000 0.845 169 N CB -0.410 38.090 38.487 0.022 0.000 1.031 169 N HN 0.501 nan 8.380 nan 0.000 0.425 170 K N 0.130 120.545 120.400 0.024 0.000 2.173 170 K HA -0.020 4.297 4.320 -0.004 0.000 0.207 170 K C 2.148 178.765 176.600 0.028 0.000 1.046 170 K CA 1.788 58.089 56.287 0.024 0.000 0.929 170 K CB -1.509 31.002 32.500 0.019 0.000 0.720 170 K HN 0.530 nan 8.250 nan 0.000 0.453 171 A N 0.529 123.365 122.820 0.026 0.000 1.930 171 A HA 0.408 4.726 4.320 -0.004 0.000 0.215 171 A C 2.784 180.390 177.584 0.037 0.000 1.176 171 A CA 1.575 53.628 52.037 0.027 0.000 0.632 171 A CB -0.616 18.397 19.000 0.022 0.000 0.819 171 A HN 0.893 nan 8.150 nan 0.000 0.445 172 A N -0.336 122.506 122.820 0.038 0.000 1.972 172 A HA 0.019 4.337 4.320 -0.004 0.000 0.219 172 A C 2.161 179.794 177.584 0.082 0.000 1.169 172 A CA 1.722 53.787 52.037 0.046 0.000 0.635 172 A CB -0.789 18.230 19.000 0.032 0.000 0.810 172 A HN 0.366 nan 8.150 nan 0.000 0.446 173 V N -0.120 119.841 119.914 0.078 0.000 2.358 173 V HA -0.305 3.813 4.120 -0.004 0.000 0.246 173 V C 2.613 178.756 176.094 0.083 0.000 1.047 173 V CA 2.206 64.563 62.300 0.095 0.000 1.035 173 V CB -0.733 31.126 31.823 0.059 0.000 0.658 173 V HN 0.572 nan 8.190 nan 0.000 0.452 174 M N -0.640 118.995 119.600 0.058 0.000 2.156 174 M HA -0.108 4.369 4.480 -0.004 0.000 0.264 174 M C 2.273 178.606 176.300 0.056 0.000 1.067 174 M CA 1.396 56.722 55.300 0.042 0.000 1.131 174 M CB -0.489 32.129 32.600 0.029 0.000 1.368 174 M HN 0.231 nan 8.290 nan 0.000 0.416 175 V N -0.229 119.726 119.914 0.068 0.000 2.287 175 V HA -0.337 3.781 4.120 -0.004 0.000 0.248 175 V C 2.289 178.455 176.094 0.121 0.000 1.053 175 V CA 2.217 64.561 62.300 0.073 0.000 1.027 175 V CB -1.162 30.696 31.823 0.058 0.000 0.646 175 V HN 0.560 nan 8.190 nan 0.000 0.447 176 H N -0.143 118.931 119.070 0.008 0.000 2.387 176 H HA -0.207 4.350 4.556 0.001 0.000 0.299 176 H C 2.421 177.755 175.328 0.010 0.000 1.099 176 H CA 1.712 57.762 56.048 0.003 0.000 1.315 176 H CB 0.248 30.010 29.762 -0.000 0.000 1.380 176 H HN 0.545 nan 8.280 nan 0.000 0.513 177 Q N 1.192 120.998 119.800 0.010 0.000 2.079 177 Q HA -0.058 4.280 4.340 -0.004 0.000 0.200 177 Q C 2.445 178.435 176.000 -0.017 0.000 0.974 177 Q CA 1.294 57.056 55.803 -0.069 0.000 0.840 177 Q CB -0.779 27.933 28.738 -0.043 0.000 0.898 177 Q HN 0.590 nan 8.270 nan 0.000 0.430 178 L N 0.678 121.913 121.223 0.019 0.000 2.141 178 L HA -0.127 4.210 4.340 -0.004 0.000 0.209 178 L C 2.852 179.746 176.870 0.039 0.000 1.094 178 L CA 1.267 56.120 54.840 0.023 0.000 0.763 178 L CB -0.313 41.763 42.059 0.029 0.000 0.908 178 L HN 0.534 nan 8.230 nan 0.000 0.437 179 S N 0.173 115.916 115.700 0.072 0.000 2.440 179 S HA -0.204 4.264 4.470 -0.004 0.000 0.240 179 S C 1.854 176.509 174.600 0.092 0.000 1.014 179 S CA 1.378 59.642 58.200 0.106 0.000 0.980 179 S CB -0.080 63.226 63.200 0.178 0.000 0.775 179 S HN 0.442 nan 8.310 nan 0.000 0.499 180 K N 0.509 120.936 120.400 0.046 0.000 2.243 180 K HA 0.112 4.429 4.320 -0.004 0.000 0.201 180 K C 0.941 177.552 176.600 0.018 0.000 1.051 180 K CA 0.883 57.185 56.287 0.026 0.000 0.970 180 K CB -0.137 32.352 32.500 -0.018 0.000 0.755 180 K HN 0.360 nan 8.250 nan 0.000 0.465 181 K N 1.592 121.996 120.400 0.008 0.000 2.234 181 K HA 0.268 4.586 4.320 -0.004 0.000 0.282 181 K C 1.014 177.596 176.600 -0.031 0.000 1.039 181 K CA 0.442 56.722 56.287 -0.013 0.000 0.928 181 K CB 0.025 32.511 32.500 -0.022 0.000 1.039 181 K HN 0.230 nan 8.250 nan 0.000 0.470 182 E N 1.189 121.354 120.200 -0.059 0.000 2.171 182 E HA -0.104 4.244 4.350 -0.004 0.000 0.197 182 E C 2.265 178.658 176.600 -0.346 0.000 0.997 182 E CA 2.311 58.617 56.400 -0.156 0.000 0.810 182 E CB -0.628 28.988 29.700 -0.140 0.000 0.738 182 E HN 1.068 nan 8.360 nan 0.000 0.467 183 A N 0.258 122.953 122.820 -0.208 0.000 1.855 183 A HA 0.307 4.625 4.320 -0.004 0.000 0.213 183 A C 2.933 180.464 177.584 -0.089 0.000 1.195 183 A CA 2.296 54.226 52.037 -0.179 0.000 0.610 183 A CB -0.834 18.106 19.000 -0.099 0.000 0.837 183 A HN 0.890 nan 8.150 nan 0.000 0.444 184 S N 0.046 115.719 115.700 -0.046 0.000 2.399 184 S HA -0.199 4.269 4.470 -0.004 0.000 0.231 184 S C 2.082 176.695 174.600 0.022 0.000 1.022 184 S CA 1.818 60.014 58.200 -0.005 0.000 0.983 184 S CB -0.338 62.863 63.200 0.002 0.000 0.803 184 S HN 0.564 nan 8.310 nan 0.000 0.480 185 R N -0.198 120.317 120.500 0.025 0.000 2.090 185 R HA -0.030 4.308 4.340 -0.004 0.000 0.228 185 R C 1.955 178.324 176.300 0.114 0.000 1.110 185 R CA 1.293 57.442 56.100 0.081 0.000 0.973 185 R CB -0.461 29.916 30.300 0.127 0.000 0.869 185 R HN 0.735 nan 8.270 nan 0.000 0.440 186 H N -0.785 118.231 119.070 -0.089 0.000 2.423 186 H HA -0.012 4.542 4.556 -0.003 0.000 0.297 186 H C 1.942 177.233 175.328 -0.061 0.000 1.075 186 H CA 0.685 56.664 56.048 -0.116 0.000 1.342 186 H CB 0.166 29.859 29.762 -0.114 0.000 1.395 186 H HN 0.436 nan 8.280 nan 0.000 0.530 187 A N 1.120 123.997 122.820 0.095 0.000 1.930 187 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 187 A C 2.381 179.986 177.584 0.035 0.000 1.175 187 A CA 0.972 53.038 52.037 0.048 0.000 0.627 187 A CB -0.526 18.493 19.000 0.033 0.000 0.815 187 A HN 0.275 nan 8.150 nan 0.000 0.443 188 I N 0.228 120.823 120.570 0.042 0.000 2.202 188 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 188 I C 2.578 178.712 176.117 0.029 0.000 1.091 188 I CA 1.814 63.136 61.300 0.037 0.000 1.368 188 I CB -0.391 37.638 38.000 0.049 0.000 1.058 188 I HN 0.520 nan 8.210 nan 0.000 0.410 189 M N -0.371 119.244 119.600 0.025 0.000 2.686 189 M HA 0.025 4.502 4.480 -0.004 0.000 0.246 189 M C 1.501 177.793 176.300 -0.013 0.000 1.096 189 M CA 1.318 56.623 55.300 0.007 0.000 1.076 189 M CB -0.347 32.248 32.600 -0.009 0.000 1.504 189 M HN 0.082 nan 8.290 nan 0.000 0.524 190 R N 0.741 121.237 120.500 -0.007 0.000 2.404 190 R HA 0.170 4.508 4.340 -0.004 0.000 0.237 190 R C -0.017 176.283 176.300 -0.001 0.000 0.907 190 R CA 0.219 56.312 56.100 -0.012 0.000 1.063 190 R CB 0.778 31.069 30.300 -0.015 0.000 1.134 190 R HN 0.448 nan 8.270 nan 0.000 0.529 191 S N 1.088 116.792 115.700 0.007 0.000 2.505 191 S HA 0.266 4.733 4.470 -0.004 0.000 0.280 191 S C -1.929 172.677 174.600 0.010 0.000 1.197 191 S CA -1.395 56.810 58.200 0.008 0.000 1.138 191 S CB 1.424 64.631 63.200 0.011 0.000 1.010 191 S HN -0.073 nan 8.310 nan 0.000 0.480 192 P HA -0.214 nan 4.420 nan 0.000 0.223 192 P C 1.225 178.530 177.300 0.008 0.000 1.144 192 P CA 1.015 64.120 63.100 0.009 0.000 0.783 192 P CB 0.293 31.997 31.700 0.007 0.000 0.771 193 Q N -0.984 118.820 119.800 0.007 0.000 2.119 193 Q HA -0.141 4.197 4.340 -0.004 0.000 0.201 193 Q C 2.211 178.216 176.000 0.008 0.000 0.972 193 Q CA 1.266 57.073 55.803 0.006 0.000 0.847 193 Q CB -0.322 28.419 28.738 0.006 0.000 0.903 193 Q HN 0.043 nan 8.270 nan 0.000 0.433 194 M N -0.444 119.163 119.600 0.011 0.000 2.064 194 M HA -0.108 4.370 4.480 -0.004 0.000 0.260 194 M C 1.858 178.167 176.300 0.016 0.000 1.073 194 M CA 1.538 56.846 55.300 0.014 0.000 1.124 194 M CB -0.507 32.103 32.600 0.018 0.000 1.326 194 M HN 0.075 nan 8.290 nan 0.000 0.410 195 V N -0.238 119.687 119.914 0.018 0.000 2.392 195 V HA -0.251 3.867 4.120 -0.004 0.000 0.249 195 V C 2.554 178.657 176.094 0.015 0.000 1.059 195 V CA 2.092 64.404 62.300 0.020 0.000 1.051 195 V CB -1.328 30.510 31.823 0.025 0.000 0.658 195 V HN 0.717 nan 8.190 nan 0.000 0.455 196 S N -0.763 114.943 115.700 0.010 0.000 2.453 196 S HA -0.032 4.435 4.470 -0.004 0.000 0.231 196 S C 2.005 176.608 174.600 0.005 0.000 1.005 196 S CA 1.156 59.359 58.200 0.005 0.000 0.949 196 S CB -0.122 63.078 63.200 0.001 0.000 0.774 196 S HN 0.618 nan 8.310 nan 0.000 0.510 197 A N 1.475 124.300 122.820 0.008 0.000 1.874 197 A HA 0.158 4.476 4.320 -0.004 0.000 0.214 197 A C 1.991 179.580 177.584 0.008 0.000 1.189 197 A CA 0.952 52.993 52.037 0.008 0.000 0.615 197 A CB -0.656 18.350 19.000 0.009 0.000 0.830 197 A HN 0.572 nan 8.150 nan 0.000 0.443 198 I N -0.096 120.480 120.570 0.010 0.000 2.163 198 I HA -0.258 3.910 4.170 -0.004 0.000 0.243 198 I C 2.371 178.492 176.117 0.007 0.000 1.085 198 I CA 1.391 62.696 61.300 0.007 0.000 1.347 198 I CB -0.528 37.476 38.000 0.007 0.000 1.044 198 I HN 0.153 nan 8.210 nan 0.000 0.408 199 V N 1.021 120.940 119.914 0.009 0.000 2.233 199 V HA -0.350 3.767 4.120 -0.004 0.000 0.247 199 V C 3.187 179.286 176.094 0.009 0.000 1.050 199 V CA 2.858 65.165 62.300 0.011 0.000 1.010 199 V CB -1.397 30.431 31.823 0.010 0.000 0.637 199 V HN 0.532 nan 8.190 nan 0.000 0.444 200 R N 0.003 120.506 120.500 0.006 0.000 2.096 200 R HA -0.266 4.072 4.340 -0.004 0.000 0.240 200 R C 2.253 178.558 176.300 0.007 0.000 1.139 200 R CA 2.610 58.713 56.100 0.005 0.000 0.952 200 R CB -2.074 28.228 30.300 0.002 0.000 0.854 200 R HN 0.651 nan 8.270 nan 0.000 0.436 201 T N 0.734 115.293 114.554 0.008 0.000 2.622 201 T HA -0.226 4.122 4.350 -0.004 0.000 0.266 201 T C 2.083 176.789 174.700 0.011 0.000 1.047 201 T CA 1.888 63.993 62.100 0.009 0.000 1.159 201 T CB -0.419 68.454 68.868 0.009 0.000 0.863 201 T HN 0.553 nan 8.240 nan 0.000 0.422 202 M N 0.887 120.493 119.600 0.011 0.000 2.108 202 M HA -0.245 4.233 4.480 -0.004 0.000 0.257 202 M C 2.462 178.774 176.300 0.020 0.000 1.071 202 M CA 1.875 57.184 55.300 0.015 0.000 1.093 202 M CB -0.295 32.314 32.600 0.015 0.000 1.345 202 M HN 0.259 nan 8.290 nan 0.000 0.403 203 Q N -0.330 119.480 119.800 0.018 0.000 2.172 203 Q HA -0.134 4.204 4.340 -0.004 0.000 0.200 203 Q C 0.859 176.868 176.000 0.015 0.000 0.964 203 Q CA 1.330 57.144 55.803 0.018 0.000 0.855 203 Q CB 0.140 28.887 28.738 0.014 0.000 0.918 203 Q HN 0.657 nan 8.270 nan 0.000 0.444 204 N N -0.253 118.455 118.700 0.012 0.000 2.294 204 N HA -0.005 4.732 4.740 -0.004 0.000 0.186 204 N C 0.410 175.927 175.510 0.011 0.000 1.107 204 N CA 0.229 53.286 53.050 0.011 0.000 0.884 204 N CB 0.390 38.882 38.487 0.008 0.000 1.030 204 N HN 0.070 nan 8.380 nan 0.000 0.482 205 T N 0.758 115.320 114.554 0.013 0.000 2.795 205 T HA 0.061 4.408 4.350 -0.004 0.000 0.314 205 T C 0.786 175.494 174.700 0.014 0.000 1.069 205 T CA 0.310 62.418 62.100 0.013 0.000 1.071 205 T CB 0.437 69.314 68.868 0.015 0.000 0.988 205 T HN 0.093 nan 8.240 nan 0.000 0.543 206 N N 1.637 120.345 118.700 0.013 0.000 2.194 206 N HA 0.136 4.874 4.740 -0.004 0.000 0.231 206 N C -1.095 174.423 175.510 0.013 0.000 1.247 206 N CA -0.160 52.898 53.050 0.012 0.000 0.884 206 N CB 0.635 39.128 38.487 0.010 0.000 1.146 206 N HN 0.654 nan 8.380 nan 0.000 0.516 207 D N 0.928 121.337 120.400 0.015 0.000 2.349 207 D HA 0.131 4.769 4.640 -0.004 0.000 0.232 207 D C 1.724 178.037 176.300 0.021 0.000 1.071 207 D CA -0.627 53.384 54.000 0.017 0.000 0.832 207 D CB 1.735 42.546 40.800 0.018 0.000 1.086 207 D HN -0.115 nan 8.370 nan 0.000 0.504 208 V N 2.172 122.099 119.914 0.021 0.000 2.282 208 V HA -0.222 3.895 4.120 -0.004 0.000 0.249 208 V C 1.956 178.071 176.094 0.035 0.000 1.057 208 V CA 1.687 64.002 62.300 0.025 0.000 1.032 208 V CB -0.839 30.995 31.823 0.019 0.000 0.645 208 V HN 0.495 nan 8.190 nan 0.000 0.447 209 E N 1.418 121.639 120.200 0.035 0.000 2.130 209 E HA -0.182 4.166 4.350 -0.004 0.000 0.196 209 E C 2.393 179.023 176.600 0.049 0.000 0.998 209 E CA 2.321 58.749 56.400 0.047 0.000 0.806 209 E CB -0.678 29.048 29.700 0.043 0.000 0.738 209 E HN 0.959 nan 8.360 nan 0.000 0.459 210 T N -2.529 112.046 114.554 0.036 0.000 2.942 210 T HA 0.090 4.438 4.350 -0.004 0.000 0.265 210 T C 1.990 176.703 174.700 0.022 0.000 1.062 210 T CA 0.948 63.065 62.100 0.028 0.000 1.139 210 T CB -0.233 68.648 68.868 0.023 0.000 0.883 210 T HN 0.136 nan 8.240 nan 0.000 0.468 211 A N 1.957 124.796 122.820 0.030 0.000 1.930 211 A HA 0.026 4.344 4.320 -0.004 0.000 0.217 211 A C 2.529 180.145 177.584 0.054 0.000 1.175 211 A CA 1.496 53.555 52.037 0.037 0.000 0.627 211 A CB -0.711 18.313 19.000 0.039 0.000 0.815 211 A HN 0.543 nan 8.150 nan 0.000 0.443 212 R N -0.837 119.706 120.500 0.071 0.000 2.075 212 R HA -0.090 4.248 4.340 -0.004 0.000 0.226 212 R C 2.091 178.409 176.300 0.030 0.000 1.114 212 R CA 1.695 57.875 56.100 0.133 0.000 0.972 212 R CB -0.615 29.774 30.300 0.150 0.000 0.869 212 R HN 0.508 nan 8.270 nan 0.000 0.437 213 C N 0.618 119.901 119.300 -0.028 0.000 2.446 213 C HA -0.066 4.392 4.460 -0.004 0.000 0.277 213 C C 2.925 177.731 174.990 -0.306 0.000 1.275 213 C CA 1.557 60.459 59.018 -0.193 0.000 1.727 213 C CB -0.810 26.947 27.740 0.027 0.000 2.010 213 C HN 0.734 nan 8.230 nan 0.000 0.486 214 T N 0.133 114.610 114.554 -0.129 0.000 2.821 214 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 214 T C 1.932 176.552 174.700 -0.133 0.000 1.046 214 T CA 1.588 63.627 62.100 -0.101 0.000 1.139 214 T CB -0.495 68.354 68.868 -0.031 0.000 0.871 214 T HN 0.495 nan 8.240 nan 0.000 0.454 215 A N 1.925 124.680 122.820 -0.108 0.000 1.902 215 A HA 0.250 4.568 4.320 -0.004 0.000 0.217 215 A C 2.741 180.126 177.584 -0.332 0.000 1.181 215 A CA 1.669 53.663 52.037 -0.072 0.000 0.623 215 A CB -1.611 17.458 19.000 0.115 0.000 0.818 215 A HN 0.610 nan 8.150 nan 0.000 0.443 216 G N -1.047 107.297 108.800 -0.761 0.000 2.418 216 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.217 216 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.217 216 G C 1.567 176.138 174.900 -0.548 0.000 1.158 216 G CA 1.647 45.970 45.100 -1.295 0.000 0.771 216 G HN 0.430 nan 8.290 nan 0.000 0.545 217 T N 1.627 115.915 114.554 -0.444 0.000 2.684 217 T HA -0.098 4.250 4.350 -0.004 0.000 0.267 217 T C 2.402 177.076 174.700 -0.042 0.000 1.036 217 T CA 1.101 63.126 62.100 -0.126 0.000 1.148 217 T CB -0.263 68.561 68.868 -0.074 0.000 0.863 217 T HN 0.158 nan 8.240 nan 0.000 0.436 218 L N 0.384 121.573 121.223 -0.056 0.000 2.046 218 L HA -0.147 4.191 4.340 -0.004 0.000 0.208 218 L C 2.721 179.614 176.870 0.039 0.000 1.077 218 L CA 1.541 56.388 54.840 0.011 0.000 0.747 218 L CB -0.779 41.293 42.059 0.022 0.000 0.896 218 L HN 0.472 nan 8.230 nan 0.000 0.432 219 H N 0.637 119.666 119.070 -0.069 0.000 2.421 219 H HA -0.145 4.408 4.556 -0.006 0.000 0.298 219 H C 1.769 177.122 175.328 0.042 0.000 1.087 219 H CA 1.532 57.582 56.048 0.003 0.000 1.330 219 H CB 0.224 29.968 29.762 -0.030 0.000 1.388 219 H HN 0.387 nan 8.280 nan 0.000 0.526 220 N N 0.798 119.480 118.700 -0.029 0.000 2.173 220 N HA -0.071 4.667 4.740 -0.004 0.000 0.184 220 N C 2.399 177.946 175.510 0.060 0.000 1.025 220 N CA 0.810 53.855 53.050 -0.008 0.000 0.852 220 N CB -0.201 38.349 38.487 0.104 0.000 0.998 220 N HN 0.378 nan 8.380 nan 0.000 0.427 221 L N 1.237 122.521 121.223 0.102 0.000 2.131 221 L HA -0.087 4.251 4.340 -0.004 0.000 0.210 221 L C 2.239 179.197 176.870 0.147 0.000 1.092 221 L CA 1.060 56.011 54.840 0.185 0.000 0.759 221 L CB -0.762 41.370 42.059 0.122 0.000 0.903 221 L HN 0.171 nan 8.230 nan 0.000 0.435 222 S N -1.441 114.286 115.700 0.046 0.000 2.584 222 S HA -0.240 4.228 4.470 -0.004 0.000 0.240 222 S C 1.754 176.337 174.600 -0.029 0.000 0.975 222 S CA 1.050 59.261 58.200 0.017 0.000 0.949 222 S CB -0.659 62.547 63.200 0.010 0.000 0.761 222 S HN 0.559 nan 8.310 nan 0.000 0.536 223 H N 1.546 120.492 119.070 -0.207 0.000 2.428 223 H HA 0.121 4.677 4.556 0.001 0.000 0.296 223 H C 0.204 175.261 175.328 -0.453 0.000 1.062 223 H CA 1.445 57.266 56.048 -0.378 0.000 1.350 223 H CB -0.115 29.322 29.762 -0.543 0.000 1.403 223 H HN 0.686 nan 8.280 nan 0.000 0.533 224 H N -1.740 117.260 119.070 -0.116 0.000 2.567 224 H HA 0.315 4.868 4.556 -0.005 0.000 0.345 224 H C 1.366 176.605 175.328 -0.148 0.000 1.169 224 H CA -0.613 55.327 56.048 -0.180 0.000 1.227 224 H CB 1.327 31.025 29.762 -0.107 0.000 1.607 224 H HN -0.041 nan 8.280 nan 0.000 0.534 225 R N 1.270 121.747 120.500 -0.038 0.000 2.113 225 R HA -0.186 4.152 4.340 -0.004 0.000 0.244 225 R C 1.268 177.549 176.300 -0.031 0.000 1.142 225 R CA 2.101 58.162 56.100 -0.065 0.000 0.953 225 R CB -0.270 29.982 30.300 -0.081 0.000 0.860 225 R HN 0.840 nan 8.270 nan 0.000 0.438 226 E N -1.349 118.831 120.200 -0.034 0.000 2.072 226 E HA -0.088 4.259 4.350 -0.004 0.000 0.191 226 E C 1.899 178.502 176.600 0.004 0.000 0.985 226 E CA 1.086 57.464 56.400 -0.037 0.000 0.801 226 E CB -0.324 29.316 29.700 -0.100 0.000 0.750 226 E HN 0.629 nan 8.360 nan 0.000 0.452 227 G N 1.253 110.079 108.800 0.043 0.000 2.440 227 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.218 227 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.218 227 G C 1.563 176.503 174.900 0.066 0.000 1.154 227 G CA 0.557 45.705 45.100 0.079 0.000 0.767 227 G HN 0.084 nan 8.290 nan 0.000 0.552 228 L N -0.474 120.778 121.223 0.048 0.000 1.994 228 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 228 L C 2.714 179.629 176.870 0.075 0.000 1.071 228 L CA 0.704 55.573 54.840 0.048 0.000 0.745 228 L CB -0.516 41.549 42.059 0.011 0.000 0.892 228 L HN 0.231 nan 8.230 nan 0.000 0.431 229 L N 0.223 121.476 121.223 0.050 0.000 2.079 229 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 229 L C 2.587 179.542 176.870 0.142 0.000 1.081 229 L CA 1.982 56.877 54.840 0.092 0.000 0.752 229 L CB -0.674 41.413 42.059 0.045 0.000 0.896 229 L HN 0.170 nan 8.230 nan 0.000 0.433 230 A N -0.385 122.488 122.820 0.088 0.000 1.902 230 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 230 A C 2.252 179.887 177.584 0.085 0.000 1.181 230 A CA 2.036 54.117 52.037 0.073 0.000 0.623 230 A CB -0.804 18.223 19.000 0.045 0.000 0.818 230 A HN 0.507 nan 8.150 nan 0.000 0.443 231 I N -2.026 118.607 120.570 0.104 0.000 2.315 231 I HA -0.185 3.982 4.170 -0.004 0.000 0.248 231 I C 2.344 178.541 176.117 0.133 0.000 1.117 231 I CA 1.340 62.700 61.300 0.100 0.000 1.404 231 I CB -0.326 37.735 38.000 0.101 0.000 1.071 231 I HN 0.471 nan 8.210 nan 0.000 0.419 232 F N 2.039 121.996 119.950 0.012 0.000 2.051 232 F HA -0.242 4.282 4.527 -0.004 0.000 0.296 232 F C 2.550 178.354 175.800 0.007 0.000 1.122 232 F CA 1.749 59.754 58.000 0.009 0.000 1.201 232 F CB -0.123 38.881 39.000 0.007 0.000 0.978 232 F HN -0.218 nan 8.300 nan 0.000 0.472 233 K N -0.057 120.381 120.400 0.064 0.000 2.160 233 K HA -0.163 4.155 4.320 -0.004 0.000 0.206 233 K C 1.469 178.013 176.600 -0.095 0.000 1.047 233 K CA 1.542 57.796 56.287 -0.055 0.000 0.930 233 K CB -0.339 32.190 32.500 0.049 0.000 0.720 233 K HN 0.356 nan 8.250 nan 0.000 0.450 234 S N -0.526 115.145 115.700 -0.049 0.000 2.685 234 S HA 0.219 4.687 4.470 -0.004 0.000 0.240 234 S C 0.794 175.357 174.600 -0.062 0.000 0.967 234 S CA -0.047 58.126 58.200 -0.044 0.000 1.009 234 S CB 0.443 63.637 63.200 -0.010 0.000 0.776 234 S HN 0.392 nan 8.310 nan 0.000 0.467 235 G N 0.677 109.404 108.800 -0.122 0.000 2.273 235 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.280 235 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.280 235 G C 0.853 175.721 174.900 -0.053 0.000 1.047 235 G CA 0.091 45.123 45.100 -0.114 0.000 0.869 235 G HN 0.849 nan 8.290 nan 0.000 0.502 236 G N -0.045 108.741 108.800 -0.024 0.000 2.408 236 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.217 236 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.217 236 G C 1.799 176.722 174.900 0.039 0.000 1.150 236 G CA 1.161 46.276 45.100 0.024 0.000 0.776 236 G HN 0.617 nan 8.290 nan 0.000 0.542 237 I N 1.534 122.132 120.570 0.048 0.000 2.099 237 I HA -0.145 4.023 4.170 -0.004 0.000 0.239 237 I C -0.147 175.992 176.117 0.037 0.000 1.066 237 I CA 1.292 62.632 61.300 0.066 0.000 1.324 237 I CB -1.089 36.974 38.000 0.105 0.000 1.037 237 I HN 0.147 nan 8.210 nan 0.000 0.401 238 P HA -0.156 nan 4.420 nan 0.000 0.219 238 P C 1.361 178.671 177.300 0.017 0.000 1.146 238 P CA 1.686 64.792 63.100 0.009 0.000 0.808 238 P CB -0.012 31.682 31.700 -0.010 0.000 0.779 239 A N -0.323 122.507 122.820 0.017 0.000 1.832 239 A HA -0.158 4.160 4.320 -0.004 0.000 0.214 239 A C 2.168 179.775 177.584 0.038 0.000 1.200 239 A CA 1.422 53.473 52.037 0.024 0.000 0.610 239 A CB -1.639 17.373 19.000 0.021 0.000 0.842 239 A HN 0.078 nan 8.150 nan 0.000 0.444 240 L N -0.151 121.102 121.223 0.050 0.000 2.043 240 L HA -0.216 4.122 4.340 -0.004 0.000 0.212 240 L C 2.493 179.400 176.870 0.062 0.000 1.075 240 L CA 1.278 56.157 54.840 0.065 0.000 0.752 240 L CB -0.736 41.369 42.059 0.077 0.000 0.891 240 L HN 0.258 nan 8.230 nan 0.000 0.432 241 V N 0.239 120.184 119.914 0.051 0.000 2.407 241 V HA -0.310 3.808 4.120 -0.004 0.000 0.248 241 V C 3.099 179.219 176.094 0.043 0.000 1.055 241 V CA 2.381 64.709 62.300 0.046 0.000 1.049 241 V CB -1.086 30.760 31.823 0.038 0.000 0.662 241 V HN 0.580 nan 8.190 nan 0.000 0.455 242 K N -0.653 119.770 120.400 0.038 0.000 2.097 242 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 242 K C 1.794 178.418 176.600 0.040 0.000 1.050 242 K CA 1.781 58.087 56.287 0.033 0.000 0.938 242 K CB -0.612 31.904 32.500 0.026 0.000 0.718 242 K HN 0.367 nan 8.250 nan 0.000 0.442 243 M N 0.662 120.291 119.600 0.049 0.000 2.549 243 M HA 0.133 4.611 4.480 -0.004 0.000 0.260 243 M C 1.979 178.318 176.300 0.066 0.000 1.076 243 M CA 0.746 56.080 55.300 0.057 0.000 1.090 243 M CB -0.794 31.848 32.600 0.071 0.000 1.418 243 M HN 0.258 nan 8.290 nan 0.000 0.486 244 L N -0.759 120.507 121.223 0.071 0.000 2.362 244 L HA -0.072 4.266 4.340 -0.004 0.000 0.219 244 L C 2.192 179.102 176.870 0.066 0.000 1.134 244 L CA 0.716 55.609 54.840 0.088 0.000 0.807 244 L CB -0.854 41.258 42.059 0.088 0.000 0.927 244 L HN 0.370 nan 8.230 nan 0.000 0.447 245 G N -1.345 107.483 108.800 0.047 0.000 2.985 245 G HA2 -0.092 3.866 3.960 -0.004 0.000 0.209 245 G HA3 -0.092 3.866 3.960 -0.004 0.000 0.209 245 G C 0.738 175.650 174.900 0.020 0.000 1.165 245 G CA -0.076 45.042 45.100 0.031 0.000 0.776 245 G HN 0.218 nan 8.290 nan 0.000 0.541 246 S N 1.580 117.294 115.700 0.023 0.000 2.552 246 S HA 0.191 4.658 4.470 -0.004 0.000 0.289 246 S C -0.564 174.031 174.600 -0.009 0.000 1.304 246 S CA -0.766 57.442 58.200 0.013 0.000 1.063 246 S CB 1.267 64.482 63.200 0.024 0.000 0.848 246 S HN 0.163 nan 8.310 nan 0.000 0.499 247 P HA 0.119 nan 4.420 nan 0.000 0.249 247 P C -0.439 176.838 177.300 -0.039 0.000 1.229 247 P CA 0.116 63.200 63.100 -0.025 0.000 0.788 247 P CB 0.036 31.727 31.700 -0.015 0.000 1.072 248 V N 1.518 121.410 119.914 -0.036 0.000 2.398 248 V HA 0.179 4.297 4.120 -0.004 0.000 0.286 248 V C 0.173 176.221 176.094 -0.076 0.000 1.026 248 V CA -0.426 61.847 62.300 -0.045 0.000 0.868 248 V CB 1.336 33.147 31.823 -0.020 0.000 0.982 248 V HN -0.156 nan 8.190 nan 0.000 0.443 249 D N 3.348 123.686 120.400 -0.104 0.000 2.545 249 D HA 0.324 4.962 4.640 -0.004 0.000 0.227 249 D C 0.761 176.982 176.300 -0.132 0.000 1.150 249 D CA 0.688 54.600 54.000 -0.145 0.000 1.046 249 D CB 0.818 41.525 40.800 -0.155 0.000 1.098 249 D HN 0.641 nan 8.370 nan 0.000 0.502 250 S N -0.508 115.126 115.700 -0.110 0.000 5.361 250 S HA -0.096 4.372 4.470 -0.004 0.000 0.140 250 S C 1.425 175.957 174.600 -0.113 0.000 1.100 250 S CA 0.034 58.130 58.200 -0.172 0.000 1.373 250 S CB -0.472 62.663 63.200 -0.108 0.000 1.803 250 S HN 0.101 nan 8.310 nan 0.000 0.495 251 V N 3.335 123.259 119.914 0.017 0.000 2.407 251 V HA -0.025 4.093 4.120 -0.004 0.000 0.248 251 V C 2.382 178.545 176.094 0.114 0.000 1.055 251 V CA 2.089 64.458 62.300 0.115 0.000 1.049 251 V CB -0.606 31.264 31.823 0.078 0.000 0.662 251 V HN 0.561 nan 8.190 nan 0.000 0.455 252 L N -1.497 119.755 121.223 0.049 0.000 2.056 252 L HA -0.180 4.158 4.340 -0.004 0.000 0.207 252 L C 2.307 179.290 176.870 0.188 0.000 1.078 252 L CA 1.887 56.769 54.840 0.070 0.000 0.749 252 L CB -0.330 41.667 42.059 -0.103 0.000 0.901 252 L HN 0.347 nan 8.230 nan 0.000 0.433 253 F N -0.825 119.111 119.950 -0.024 0.000 2.186 253 F HA -0.266 4.261 4.527 0.000 0.000 0.299 253 F C 2.137 177.955 175.800 0.029 0.000 1.090 253 F CA 1.534 59.550 58.000 0.027 0.000 1.307 253 F CB -0.226 38.660 39.000 -0.190 0.000 1.019 253 F HN 0.031 nan 8.300 nan 0.000 0.489 254 Y N -0.950 119.462 120.300 0.186 0.000 2.220 254 Y HA -0.140 4.405 4.550 -0.009 0.000 0.291 254 Y C 2.544 178.508 175.900 0.106 0.000 1.129 254 Y CA 0.416 58.575 58.100 0.097 0.000 1.161 254 Y CB -0.592 37.910 38.460 0.070 0.000 0.997 254 Y HN 0.098 nan 8.280 nan 0.000 0.522 255 A N 0.169 123.144 122.820 0.258 0.000 1.858 255 A HA -0.220 4.098 4.320 -0.004 0.000 0.216 255 A C 2.066 179.726 177.584 0.126 0.000 1.190 255 A CA 1.777 53.918 52.037 0.174 0.000 0.617 255 A CB -0.893 18.194 19.000 0.144 0.000 0.827 255 A HN 0.425 nan 8.150 nan 0.000 0.443 256 I N -0.119 120.503 120.570 0.086 0.000 2.394 256 I HA -0.129 4.039 4.170 -0.004 0.000 0.251 256 I C 2.271 178.362 176.117 -0.044 0.000 1.136 256 I CA 2.038 63.322 61.300 -0.027 0.000 1.425 256 I CB -0.469 37.424 38.000 -0.179 0.000 1.079 256 I HN 0.303 nan 8.210 nan 0.000 0.425 257 T N -0.578 113.967 114.554 -0.016 0.000 2.857 257 T HA -0.106 4.242 4.350 -0.004 0.000 0.266 257 T C 1.777 176.617 174.700 0.233 0.000 1.048 257 T CA 1.879 64.039 62.100 0.099 0.000 1.139 257 T CB -0.383 68.612 68.868 0.210 0.000 0.874 257 T HN 0.337 nan 8.240 nan 0.000 0.455 258 T N 2.423 117.121 114.554 0.239 0.000 2.812 258 T HA 0.123 4.471 4.350 -0.004 0.000 0.264 258 T C 1.990 176.763 174.700 0.121 0.000 1.042 258 T CA 0.678 62.887 62.100 0.181 0.000 1.140 258 T CB -0.376 68.595 68.868 0.171 0.000 0.870 258 T HN 0.226 nan 8.240 nan 0.000 0.445 259 L N 0.197 121.486 121.223 0.110 0.000 2.083 259 L HA -0.147 4.190 4.340 -0.004 0.000 0.209 259 L C 2.631 179.544 176.870 0.073 0.000 1.083 259 L CA 1.467 56.355 54.840 0.080 0.000 0.752 259 L CB -0.643 41.455 42.059 0.063 0.000 0.899 259 L HN 0.463 nan 8.230 nan 0.000 0.433 260 H N 0.537 119.590 119.070 -0.027 0.000 2.321 260 H HA -0.178 4.375 4.556 -0.005 0.000 0.300 260 H C 1.989 177.280 175.328 -0.060 0.000 1.087 260 H CA 2.119 58.131 56.048 -0.060 0.000 1.319 260 H CB 0.155 29.876 29.762 -0.068 0.000 1.379 260 H HN 0.463 nan 8.280 nan 0.000 0.501 261 N N 0.081 118.761 118.700 -0.034 0.000 2.120 261 N HA -0.145 4.592 4.740 -0.004 0.000 0.188 261 N C 2.214 177.680 175.510 -0.074 0.000 1.024 261 N CA 0.889 53.904 53.050 -0.058 0.000 0.852 261 N CB 0.069 38.591 38.487 0.058 0.000 1.003 261 N HN 0.257 nan 8.380 nan 0.000 0.424 262 L N 0.889 122.093 121.223 -0.030 0.000 2.017 262 L HA -0.150 4.187 4.340 -0.004 0.000 0.208 262 L C 2.169 178.976 176.870 -0.104 0.000 1.073 262 L CA 0.940 55.760 54.840 -0.033 0.000 0.745 262 L CB -0.402 41.675 42.059 0.031 0.000 0.894 262 L HN 0.221 nan 8.230 nan 0.000 0.432 263 L N -0.744 120.409 121.223 -0.116 0.000 2.083 263 L HA -0.230 4.108 4.340 -0.004 0.000 0.209 263 L C 2.486 179.211 176.870 -0.242 0.000 1.083 263 L CA 1.102 55.859 54.840 -0.139 0.000 0.752 263 L CB -0.402 41.601 42.059 -0.093 0.000 0.899 263 L HN 0.287 nan 8.230 nan 0.000 0.433 264 L N -1.294 119.685 121.223 -0.407 0.000 2.109 264 L HA -0.172 4.166 4.340 -0.004 0.000 0.207 264 L C 2.472 178.944 176.870 -0.663 0.000 1.086 264 L CA 0.983 55.443 54.840 -0.633 0.000 0.760 264 L CB -0.303 41.163 42.059 -0.988 0.000 0.910 264 L HN 0.411 nan 8.230 nan 0.000 0.437 265 H N -2.907 116.070 119.070 -0.155 0.000 2.521 265 H HA 0.121 4.674 4.556 -0.005 0.000 0.267 265 H C 0.586 175.820 175.328 -0.157 0.000 0.963 265 H CA -0.214 55.750 56.048 -0.140 0.000 1.175 265 H CB 0.113 29.797 29.762 -0.130 0.000 1.450 265 H HN 0.082 nan 8.280 nan 0.000 0.472 266 Q N 2.779 122.534 119.800 -0.075 0.000 2.262 266 Q HA 0.230 4.567 4.340 -0.004 0.000 0.272 266 Q C -0.238 175.573 176.000 -0.315 0.000 1.076 266 Q CA 0.126 55.797 55.803 -0.219 0.000 0.905 266 Q CB 0.153 28.723 28.738 -0.281 0.000 1.182 266 Q HN 0.487 nan 8.270 nan 0.000 0.390 267 E N 2.398 122.413 120.200 -0.308 0.000 2.376 267 E HA 0.435 4.783 4.350 -0.004 0.000 0.266 267 E C 1.068 177.421 176.600 -0.413 0.000 1.009 267 E CA 0.086 56.329 56.400 -0.262 0.000 0.902 267 E CB 0.103 29.704 29.700 -0.165 0.000 0.972 267 E HN 1.217 nan 8.360 nan 0.000 0.439 268 G N 0.562 109.224 108.800 -0.230 0.000 2.176 268 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.232 268 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.232 268 G C 1.396 176.292 174.900 -0.006 0.000 0.986 268 G CA 1.097 46.145 45.100 -0.086 0.000 0.643 268 G HN 1.758 nan 8.290 nan 0.000 0.522 269 A N 0.402 123.122 122.820 -0.166 0.000 1.872 269 A HA 0.194 4.512 4.320 -0.004 0.000 0.214 269 A C 2.188 179.801 177.584 0.048 0.000 1.187 269 A CA 2.200 54.229 52.037 -0.014 0.000 0.614 269 A CB -0.401 18.537 19.000 -0.103 0.000 0.826 269 A HN 0.511 nan 8.150 nan 0.000 0.442 270 K N -0.838 119.563 120.400 0.002 0.000 2.020 270 K HA -0.205 4.112 4.320 -0.004 0.000 0.212 270 K C 2.200 178.823 176.600 0.039 0.000 1.050 270 K CA 1.902 58.197 56.287 0.014 0.000 0.929 270 K CB -0.372 32.127 32.500 -0.000 0.000 0.714 270 K HN 0.592 nan 8.250 nan 0.000 0.443 271 M N 0.824 120.454 119.600 0.050 0.000 2.108 271 M HA -0.201 4.277 4.480 -0.004 0.000 0.261 271 M C 2.179 178.521 176.300 0.070 0.000 1.066 271 M CA 1.918 57.252 55.300 0.056 0.000 1.107 271 M CB -0.136 32.501 32.600 0.061 0.000 1.356 271 M HN 0.217 nan 8.290 nan 0.000 0.406 272 A N -0.372 122.516 122.820 0.114 0.000 1.902 272 A HA -0.112 4.205 4.320 -0.004 0.000 0.217 272 A C 2.041 179.668 177.584 0.072 0.000 1.181 272 A CA 1.915 54.016 52.037 0.106 0.000 0.623 272 A CB -1.123 17.991 19.000 0.189 0.000 0.818 272 A HN 0.440 nan 8.150 nan 0.000 0.443 273 V N 0.174 120.132 119.914 0.073 0.000 2.343 273 V HA -0.277 3.840 4.120 -0.004 0.000 0.247 273 V C 2.640 178.755 176.094 0.035 0.000 1.051 273 V CA 2.234 64.565 62.300 0.051 0.000 1.036 273 V CB -0.863 30.987 31.823 0.044 0.000 0.654 273 V HN 0.547 nan 8.190 nan 0.000 0.451 274 R N -0.450 120.069 120.500 0.032 0.000 2.073 274 R HA -0.118 4.220 4.340 -0.004 0.000 0.234 274 R C 2.313 178.626 176.300 0.021 0.000 1.134 274 R CA 1.213 57.326 56.100 0.022 0.000 0.952 274 R CB -0.612 29.699 30.300 0.020 0.000 0.850 274 R HN 0.292 nan 8.270 nan 0.000 0.433 275 L N 0.867 122.105 121.223 0.025 0.000 2.043 275 L HA -0.153 4.185 4.340 -0.004 0.000 0.212 275 L C 1.987 178.866 176.870 0.016 0.000 1.075 275 L CA 2.014 56.866 54.840 0.019 0.000 0.752 275 L CB -1.020 41.052 42.059 0.021 0.000 0.891 275 L HN 0.224 nan 8.230 nan 0.000 0.432 276 A N -1.495 121.336 122.820 0.019 0.000 2.278 276 A HA 0.354 4.671 4.320 -0.004 0.000 0.212 276 A C 1.446 179.041 177.584 0.018 0.000 1.213 276 A CA 0.673 52.721 52.037 0.017 0.000 0.840 276 A CB -0.571 18.441 19.000 0.020 0.000 0.866 276 A HN 0.630 nan 8.150 nan 0.000 0.489 277 G N -1.444 107.367 108.800 0.017 0.000 2.225 277 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.264 277 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.264 277 G C 1.022 175.934 174.900 0.019 0.000 1.060 277 G CA 0.462 45.572 45.100 0.017 0.000 0.833 277 G HN 1.163 nan 8.290 nan 0.000 0.498 278 G N -0.256 108.556 108.800 0.021 0.000 2.403 278 G HA2 0.056 4.014 3.960 -0.004 0.000 0.216 278 G HA3 0.056 4.014 3.960 -0.004 0.000 0.216 278 G C 1.826 176.735 174.900 0.015 0.000 1.154 278 G CA 1.123 46.236 45.100 0.022 0.000 0.784 278 G HN 0.616 nan 8.290 nan 0.000 0.538 279 L N -0.106 121.124 121.223 0.012 0.000 2.042 279 L HA -0.168 4.170 4.340 -0.004 0.000 0.210 279 L C 3.177 180.053 176.870 0.009 0.000 1.076 279 L CA 1.284 56.127 54.840 0.006 0.000 0.749 279 L CB -0.384 41.678 42.059 0.005 0.000 0.893 279 L HN 0.180 nan 8.230 nan 0.000 0.432 280 Q N -0.013 119.794 119.800 0.013 0.000 2.084 280 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 280 Q C 2.186 178.199 176.000 0.021 0.000 0.978 280 Q CA 1.499 57.311 55.803 0.016 0.000 0.844 280 Q CB -0.169 28.578 28.738 0.015 0.000 0.898 280 Q HN 0.344 nan 8.270 nan 0.000 0.426 281 K N -0.232 120.183 120.400 0.025 0.000 2.057 281 K HA -0.039 4.279 4.320 -0.004 0.000 0.206 281 K C 2.108 178.733 176.600 0.042 0.000 1.050 281 K CA 1.274 57.582 56.287 0.036 0.000 0.935 281 K CB -0.110 32.414 32.500 0.040 0.000 0.715 281 K HN 0.194 nan 8.250 nan 0.000 0.439 282 M N 0.321 119.936 119.600 0.025 0.000 2.080 282 M HA -0.210 4.267 4.480 -0.004 0.000 0.260 282 M C 2.192 178.500 176.300 0.014 0.000 1.068 282 M CA 1.503 56.807 55.300 0.008 0.000 1.109 282 M CB -0.285 32.302 32.600 -0.023 0.000 1.342 282 M HN -0.045 nan 8.290 nan 0.000 0.405 283 V N 0.221 120.143 119.914 0.013 0.000 2.343 283 V HA -0.252 3.865 4.120 -0.004 0.000 0.247 283 V C 2.507 178.622 176.094 0.035 0.000 1.051 283 V CA 1.963 64.274 62.300 0.018 0.000 1.036 283 V CB -1.141 30.691 31.823 0.014 0.000 0.654 283 V HN 0.554 nan 8.190 nan 0.000 0.451 284 A N -0.713 122.131 122.820 0.040 0.000 2.121 284 A HA -0.047 4.271 4.320 -0.004 0.000 0.218 284 A C 2.079 179.703 177.584 0.067 0.000 1.154 284 A CA 1.210 53.275 52.037 0.046 0.000 0.679 284 A CB -0.425 18.599 19.000 0.040 0.000 0.795 284 A HN 0.543 nan 8.150 nan 0.000 0.458 285 L N -0.605 120.672 121.223 0.090 0.000 2.554 285 L HA 0.077 4.415 4.340 -0.004 0.000 0.226 285 L C 1.535 178.508 176.870 0.171 0.000 1.137 285 L CA 0.071 55.007 54.840 0.159 0.000 0.863 285 L CB -0.171 42.033 42.059 0.241 0.000 0.985 285 L HN 0.345 nan 8.230 nan 0.000 0.451 286 L N 0.362 121.645 121.223 0.101 0.000 2.633 286 L HA -0.114 4.224 4.340 -0.004 0.000 0.235 286 L C 1.603 178.541 176.870 0.113 0.000 1.163 286 L CA 0.816 55.710 54.840 0.091 0.000 0.859 286 L CB -0.701 41.393 42.059 0.058 0.000 0.973 286 L HN 0.571 nan 8.230 nan 0.000 0.451 287 N N -1.654 117.112 118.700 0.109 0.000 2.280 287 N HA 0.006 4.744 4.740 -0.004 0.000 0.192 287 N C 0.516 176.093 175.510 0.111 0.000 1.109 287 N CA -0.395 52.718 53.050 0.106 0.000 0.855 287 N CB 0.424 38.956 38.487 0.075 0.000 0.974 287 N HN 0.048 nan 8.380 nan 0.000 0.482 288 K N 0.890 121.360 120.400 0.118 0.000 2.118 288 K HA 0.082 4.399 4.320 -0.004 0.000 0.240 288 K C 1.020 177.682 176.600 0.103 0.000 1.035 288 K CA 0.220 56.557 56.287 0.084 0.000 0.899 288 K CB 0.982 33.526 32.500 0.073 0.000 1.085 288 K HN 0.229 nan 8.250 nan 0.000 0.498 289 T N -3.333 111.262 114.554 0.069 0.000 3.091 289 T HA 0.040 4.387 4.350 -0.004 0.000 0.277 289 T C 0.359 175.046 174.700 -0.022 0.000 0.996 289 T CA -0.447 61.706 62.100 0.088 0.000 0.897 289 T CB -0.077 68.898 68.868 0.179 0.000 1.109 289 T HN 0.376 nan 8.240 nan 0.000 0.534 290 N N 2.820 121.512 118.700 -0.013 0.000 2.415 290 N HA 0.081 4.818 4.740 -0.004 0.000 0.250 290 N C 1.686 177.181 175.510 -0.026 0.000 1.127 290 N CA 0.107 53.153 53.050 -0.007 0.000 0.945 290 N CB 1.658 40.172 38.487 0.045 0.000 1.196 290 N HN 0.256 nan 8.380 nan 0.000 0.499 291 V N 2.776 122.591 119.914 -0.164 0.000 2.469 291 V HA -0.212 3.906 4.120 -0.004 0.000 0.251 291 V C 2.057 178.123 176.094 -0.048 0.000 1.064 291 V CA 1.420 63.598 62.300 -0.204 0.000 1.066 291 V CB -0.534 31.128 31.823 -0.268 0.000 0.667 291 V HN 0.484 nan 8.190 nan 0.000 0.461 292 K N -0.449 119.925 120.400 -0.043 0.000 2.057 292 K HA -0.000 4.317 4.320 -0.004 0.000 0.206 292 K C 1.943 178.658 176.600 0.191 0.000 1.050 292 K CA 1.697 58.066 56.287 0.138 0.000 0.935 292 K CB -0.366 32.247 32.500 0.189 0.000 0.715 292 K HN 0.545 nan 8.250 nan 0.000 0.439 293 F N 1.610 121.624 119.950 0.106 0.000 2.102 293 F HA -0.152 4.372 4.527 -0.006 0.000 0.298 293 F C 1.594 177.339 175.800 -0.092 0.000 1.105 293 F CA 1.347 59.340 58.000 -0.012 0.000 1.239 293 F CB -0.128 38.903 39.000 0.052 0.000 0.991 293 F HN -0.103 nan 8.300 nan 0.000 0.474 294 L N -0.183 121.004 121.223 -0.061 0.000 2.093 294 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 294 L C 2.770 179.526 176.870 -0.189 0.000 1.085 294 L CA 1.030 55.774 54.840 -0.160 0.000 0.755 294 L CB -1.201 40.790 42.059 -0.114 0.000 0.904 294 L HN 0.239 nan 8.230 nan 0.000 0.435 295 A N 0.288 123.052 122.820 -0.093 0.000 1.902 295 A HA -0.165 4.153 4.320 -0.004 0.000 0.217 295 A C 2.209 179.669 177.584 -0.206 0.000 1.181 295 A CA 1.321 53.322 52.037 -0.060 0.000 0.623 295 A CB -0.433 18.639 19.000 0.120 0.000 0.818 295 A HN 0.253 nan 8.150 nan 0.000 0.443 296 I N 0.027 120.403 120.570 -0.324 0.000 2.202 296 I HA -0.168 4.000 4.170 -0.004 0.000 0.242 296 I C 2.545 178.340 176.117 -0.538 0.000 1.091 296 I CA 2.012 62.990 61.300 -0.537 0.000 1.368 296 I CB -1.899 35.733 38.000 -0.613 0.000 1.058 296 I HN 0.260 nan 8.210 nan 0.000 0.410 297 T N 0.940 115.151 114.554 -0.572 0.000 2.652 297 T HA -0.169 4.178 4.350 -0.004 0.000 0.267 297 T C 1.909 176.447 174.700 -0.270 0.000 1.039 297 T CA 2.423 64.244 62.100 -0.466 0.000 1.153 297 T CB -0.640 67.895 68.868 -0.556 0.000 0.863 297 T HN 0.546 nan 8.240 nan 0.000 0.428 298 T N 0.503 114.920 114.554 -0.228 0.000 2.788 298 T HA -0.163 4.184 4.350 -0.004 0.000 0.268 298 T C 1.706 176.311 174.700 -0.159 0.000 1.044 298 T CA 1.675 63.681 62.100 -0.156 0.000 1.139 298 T CB -0.573 68.216 68.868 -0.131 0.000 0.867 298 T HN 0.285 nan 8.240 nan 0.000 0.454 299 D N 0.161 120.444 120.400 -0.196 0.000 2.178 299 D HA -0.027 4.611 4.640 -0.004 0.000 0.202 299 D C 2.016 178.282 176.300 -0.058 0.000 0.974 299 D CA 0.620 54.531 54.000 -0.149 0.000 0.841 299 D CB -0.536 40.177 40.800 -0.146 0.000 0.953 299 D HN 0.489 nan 8.370 nan 0.000 0.478 300 C N -0.195 119.064 119.300 -0.068 0.000 2.446 300 C HA -0.020 4.438 4.460 -0.004 0.000 0.277 300 C C 2.751 177.724 174.990 -0.028 0.000 1.275 300 C CA 0.173 59.193 59.018 0.003 0.000 1.727 300 C CB -1.088 26.635 27.740 -0.028 0.000 2.010 300 C HN 0.431 nan 8.230 nan 0.000 0.486 301 L N 0.605 121.794 121.223 -0.057 0.000 2.083 301 L HA -0.207 4.130 4.340 -0.004 0.000 0.209 301 L C 2.935 179.785 176.870 -0.032 0.000 1.083 301 L CA 1.485 56.300 54.840 -0.042 0.000 0.752 301 L CB -0.828 41.201 42.059 -0.051 0.000 0.899 301 L HN 0.439 nan 8.230 nan 0.000 0.433 302 Q N 0.801 120.569 119.800 -0.052 0.000 2.119 302 Q HA -0.191 4.147 4.340 -0.004 0.000 0.201 302 Q C 2.175 178.171 176.000 -0.007 0.000 0.972 302 Q CA 1.649 57.427 55.803 -0.042 0.000 0.847 302 Q CB -0.055 28.620 28.738 -0.105 0.000 0.903 302 Q HN 0.564 nan 8.270 nan 0.000 0.433 303 I N 0.456 121.010 120.570 -0.026 0.000 2.202 303 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 303 I C 2.293 178.418 176.117 0.013 0.000 1.091 303 I CA 0.826 62.109 61.300 -0.029 0.000 1.368 303 I CB -0.207 37.761 38.000 -0.053 0.000 1.058 303 I HN 0.154 nan 8.210 nan 0.000 0.410 304 L N 0.300 121.527 121.223 0.007 0.000 2.291 304 L HA -0.102 4.236 4.340 -0.004 0.000 0.214 304 L C 2.500 179.386 176.870 0.026 0.000 1.120 304 L CA 0.860 55.709 54.840 0.015 0.000 0.799 304 L CB -0.451 41.611 42.059 0.004 0.000 0.925 304 L HN 0.229 nan 8.230 nan 0.000 0.446 305 A N -1.482 121.357 122.820 0.033 0.000 2.095 305 A HA -0.068 4.250 4.320 -0.004 0.000 0.212 305 A C 0.772 178.378 177.584 0.036 0.000 1.162 305 A CA -0.229 51.821 52.037 0.023 0.000 0.753 305 A CB -0.290 18.714 19.000 0.006 0.000 0.840 305 A HN 0.277 nan 8.150 nan 0.000 0.468 306 Y N 1.625 121.897 120.300 -0.047 0.000 2.802 306 Y HA 0.267 4.815 4.550 -0.003 0.000 0.333 306 Y C 1.410 177.285 175.900 -0.042 0.000 1.244 306 Y CA 0.726 58.797 58.100 -0.049 0.000 1.558 306 Y CB -0.056 38.371 38.460 -0.055 0.000 1.233 306 Y HN 0.518 nan 8.280 nan 0.000 0.547 307 G N 4.637 113.115 108.800 -0.536 0.000 2.321 307 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.287 307 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.287 307 G C -0.091 174.720 174.900 -0.147 0.000 1.018 307 G CA 0.459 45.335 45.100 -0.373 0.000 0.855 307 G HN 0.807 nan 8.290 nan 0.000 0.507 308 N N -0.320 118.319 118.700 -0.102 0.000 2.648 308 N HA 0.297 5.035 4.740 -0.004 0.000 0.261 308 N C 1.112 176.594 175.510 -0.047 0.000 1.138 308 N CA -0.392 52.628 53.050 -0.051 0.000 0.804 308 N CB 1.289 39.766 38.487 -0.017 0.000 1.237 308 N HN 0.149 nan 8.380 nan 0.000 0.532 309 Q N 1.708 121.478 119.800 -0.050 0.000 2.096 309 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 309 Q C 1.482 177.466 176.000 -0.027 0.000 0.982 309 Q CA 1.800 57.579 55.803 -0.041 0.000 0.850 309 Q CB 0.042 28.757 28.738 -0.039 0.000 0.901 309 Q HN 0.714 nan 8.270 nan 0.000 0.422 310 E N -0.779 119.409 120.200 -0.021 0.000 2.021 310 E HA -0.213 4.134 4.350 -0.004 0.000 0.200 310 E C 1.906 178.500 176.600 -0.010 0.000 1.015 310 E CA 1.760 58.153 56.400 -0.013 0.000 0.824 310 E CB -0.216 29.480 29.700 -0.008 0.000 0.762 310 E HN 0.396 nan 8.360 nan 0.000 0.454 311 S N 0.747 116.441 115.700 -0.009 0.000 2.387 311 S HA -0.177 4.290 4.470 -0.004 0.000 0.230 311 S C 1.814 176.409 174.600 -0.008 0.000 1.035 311 S CA 1.484 59.681 58.200 -0.005 0.000 1.014 311 S CB -0.185 63.014 63.200 -0.002 0.000 0.836 311 S HN 0.262 nan 8.310 nan 0.000 0.466 312 K N 0.997 121.388 120.400 -0.015 0.000 2.002 312 K HA -0.016 4.302 4.320 -0.004 0.000 0.209 312 K C 2.069 178.662 176.600 -0.012 0.000 1.048 312 K CA 1.120 57.397 56.287 -0.016 0.000 0.930 312 K CB -0.490 31.994 32.500 -0.026 0.000 0.714 312 K HN 0.297 nan 8.250 nan 0.000 0.438 313 L N 1.009 122.225 121.223 -0.012 0.000 2.079 313 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 313 L C 2.428 179.295 176.870 -0.005 0.000 1.081 313 L CA 1.135 55.970 54.840 -0.009 0.000 0.752 313 L CB -0.495 41.559 42.059 -0.009 0.000 0.896 313 L HN 0.200 nan 8.230 nan 0.000 0.433 314 I N -0.190 120.378 120.570 -0.004 0.000 2.226 314 I HA -0.310 3.858 4.170 -0.004 0.000 0.245 314 I C 2.433 178.551 176.117 0.001 0.000 1.100 314 I CA 1.466 62.766 61.300 -0.000 0.000 1.374 314 I CB -0.197 37.803 38.000 0.001 0.000 1.057 314 I HN 0.185 nan 8.210 nan 0.000 0.413 315 I N 0.246 120.815 120.570 -0.001 0.000 2.361 315 I HA -0.287 3.881 4.170 -0.004 0.000 0.251 315 I C 2.471 178.589 176.117 0.001 0.000 1.133 315 I CA 1.046 62.346 61.300 -0.001 0.000 1.413 315 I CB -0.232 37.765 38.000 -0.005 0.000 1.073 315 I HN 0.281 nan 8.210 nan 0.000 0.424 316 L N 1.254 122.477 121.223 -0.001 0.000 2.109 316 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 316 L C 2.435 179.307 176.870 0.003 0.000 1.086 316 L CA 1.957 56.797 54.840 0.001 0.000 0.760 316 L CB -0.829 41.228 42.059 -0.002 0.000 0.910 316 L HN 0.137 nan 8.230 nan 0.000 0.437 317 A N -1.801 121.020 122.820 0.002 0.000 2.119 317 A HA -0.026 4.291 4.320 -0.004 0.000 0.217 317 A C 2.126 179.714 177.584 0.006 0.000 1.153 317 A CA 1.345 53.384 52.037 0.004 0.000 0.692 317 A CB -0.497 18.505 19.000 0.003 0.000 0.799 317 A HN 0.491 nan 8.150 nan 0.000 0.458 318 S N -1.251 114.454 115.700 0.007 0.000 2.556 318 S HA 0.384 4.851 4.470 -0.004 0.000 0.216 318 S C 1.148 175.755 174.600 0.013 0.000 0.970 318 S CA 0.497 58.703 58.200 0.011 0.000 0.912 318 S CB 0.148 63.354 63.200 0.011 0.000 0.790 318 S HN 1.546 nan 8.310 nan 0.000 0.504 319 G N 1.353 110.159 108.800 0.011 0.000 2.225 319 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.264 319 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.264 319 G C 0.774 175.683 174.900 0.015 0.000 1.060 319 G CA 0.138 45.246 45.100 0.013 0.000 0.833 319 G HN 0.579 nan 8.290 nan 0.000 0.498 320 G N 0.687 109.494 108.800 0.012 0.000 2.402 320 G HA2 0.053 4.011 3.960 -0.004 0.000 0.216 320 G HA3 0.053 4.011 3.960 -0.004 0.000 0.216 320 G C 0.423 175.331 174.900 0.014 0.000 1.162 320 G CA 1.578 46.685 45.100 0.011 0.000 0.777 320 G HN 0.570 nan 8.290 nan 0.000 0.539 321 P HA -0.115 nan 4.420 nan 0.000 0.217 321 P C 1.576 178.889 177.300 0.021 0.000 1.150 321 P CA 1.367 64.477 63.100 0.015 0.000 0.832 321 P CB 0.134 31.841 31.700 0.011 0.000 0.787 322 Q N 0.502 120.314 119.800 0.021 0.000 2.123 322 Q HA -0.013 4.325 4.340 -0.004 0.000 0.199 322 Q C 2.195 178.215 176.000 0.034 0.000 0.966 322 Q CA 1.791 57.608 55.803 0.024 0.000 0.845 322 Q CB -1.168 27.582 28.738 0.020 0.000 0.907 322 Q HN 0.149 nan 8.270 nan 0.000 0.439 323 A N -0.179 122.663 122.820 0.037 0.000 1.929 323 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 323 A C 2.020 179.641 177.584 0.062 0.000 1.176 323 A CA 1.026 53.094 52.037 0.051 0.000 0.628 323 A CB -0.589 18.439 19.000 0.047 0.000 0.816 323 A HN 0.421 nan 8.150 nan 0.000 0.444 324 L N -0.567 120.684 121.223 0.046 0.000 2.093 324 L HA -0.134 4.204 4.340 -0.004 0.000 0.208 324 L C 2.457 179.364 176.870 0.063 0.000 1.085 324 L CA 0.881 55.748 54.840 0.046 0.000 0.755 324 L CB -0.504 41.569 42.059 0.024 0.000 0.904 324 L HN 0.228 nan 8.230 nan 0.000 0.435 325 V N 0.179 120.126 119.914 0.054 0.000 2.427 325 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 325 V C 2.324 178.458 176.094 0.067 0.000 1.051 325 V CA 1.930 64.264 62.300 0.058 0.000 1.048 325 V CB -0.741 31.106 31.823 0.040 0.000 0.666 325 V HN 0.586 nan 8.190 nan 0.000 0.456 326 N N 0.387 119.125 118.700 0.064 0.000 2.104 326 N HA -0.188 4.550 4.740 -0.004 0.000 0.190 326 N C 1.946 177.510 175.510 0.089 0.000 1.024 326 N CA 1.748 54.834 53.050 0.059 0.000 0.853 326 N CB -0.073 38.451 38.487 0.062 0.000 1.008 326 N HN 0.458 nan 8.380 nan 0.000 0.424 327 I N 1.107 121.772 120.570 0.158 0.000 2.163 327 I HA -0.275 3.893 4.170 -0.004 0.000 0.243 327 I C 2.237 178.498 176.117 0.240 0.000 1.085 327 I CA 0.956 62.427 61.300 0.285 0.000 1.347 327 I CB -0.200 37.945 38.000 0.242 0.000 1.044 327 I HN 0.213 nan 8.210 nan 0.000 0.408 328 M N -0.114 119.593 119.600 0.178 0.000 2.358 328 M HA -0.166 4.312 4.480 -0.004 0.000 0.264 328 M C 2.058 178.526 176.300 0.280 0.000 1.064 328 M CA 1.602 57.045 55.300 0.239 0.000 1.093 328 M CB -1.209 31.523 32.600 0.219 0.000 1.401 328 M HN 0.253 nan 8.290 nan 0.000 0.440 329 R N -1.245 119.331 120.500 0.128 0.000 2.265 329 R HA 0.082 4.419 4.340 -0.004 0.000 0.194 329 R C 1.706 177.994 176.300 -0.021 0.000 0.931 329 R CA 0.761 56.890 56.100 0.048 0.000 1.032 329 R CB 0.228 30.532 30.300 0.008 0.000 0.980 329 R HN 0.292 nan 8.270 nan 0.000 0.497 330 T N -0.685 113.808 114.554 -0.102 0.000 3.034 330 T HA 0.125 4.473 4.350 -0.004 0.000 0.248 330 T C -0.201 174.204 174.700 -0.491 0.000 1.040 330 T CA 0.703 62.580 62.100 -0.372 0.000 1.107 330 T CB 0.115 68.581 68.868 -0.670 0.000 0.932 330 T HN -0.038 nan 8.240 nan 0.000 0.474 331 Y N 1.217 121.578 120.300 0.102 0.000 2.496 331 Y HA 0.465 5.013 4.550 -0.003 0.000 0.331 331 Y C 1.492 177.468 175.900 0.126 0.000 1.140 331 Y CA -1.122 57.044 58.100 0.109 0.000 1.166 331 Y CB 1.174 39.702 38.460 0.115 0.000 1.249 331 Y HN -0.044 nan 8.280 nan 0.000 0.479 332 T N -3.273 111.466 114.554 0.308 0.000 3.043 332 T HA 0.096 4.444 4.350 -0.004 0.000 0.272 332 T C -0.396 174.443 174.700 0.233 0.000 0.990 332 T CA -0.103 62.130 62.100 0.220 0.000 0.897 332 T CB -0.538 68.430 68.868 0.168 0.000 1.111 332 T HN 0.397 nan 8.240 nan 0.000 0.529 333 Y N 3.590 123.960 120.300 0.116 0.000 2.637 333 Y HA 0.275 4.823 4.550 -0.004 0.000 0.350 333 Y C 1.568 177.499 175.900 0.052 0.000 1.069 333 Y CA -1.582 56.560 58.100 0.069 0.000 1.397 333 Y CB 0.479 38.970 38.460 0.052 0.000 1.163 333 Y HN 0.134 nan 8.280 nan 0.000 0.527 334 E N 4.863 124.958 120.200 -0.175 0.000 2.108 334 E HA -0.342 4.006 4.350 -0.004 0.000 0.203 334 E C 1.668 178.103 176.600 -0.275 0.000 1.022 334 E CA 2.081 58.353 56.400 -0.212 0.000 0.823 334 E CB 0.090 29.681 29.700 -0.182 0.000 0.744 334 E HN 0.862 nan 8.360 nan 0.000 0.456 335 K N -0.022 120.012 120.400 -0.610 0.000 2.063 335 K HA -0.183 4.134 4.320 -0.004 0.000 0.208 335 K C 2.416 178.965 176.600 -0.086 0.000 1.048 335 K CA 1.263 57.355 56.287 -0.326 0.000 0.928 335 K CB -0.232 31.979 32.500 -0.483 0.000 0.713 335 K HN 0.103 nan 8.250 nan 0.000 0.442 336 L N 1.489 122.607 121.223 -0.176 0.000 2.027 336 L HA -0.114 4.224 4.340 -0.004 0.000 0.206 336 L C 1.888 178.764 176.870 0.010 0.000 1.074 336 L CA 1.520 56.374 54.840 0.023 0.000 0.745 336 L CB -0.490 41.661 42.059 0.154 0.000 0.898 336 L HN 0.200 nan 8.230 nan 0.000 0.433 337 L N -1.851 119.369 121.223 -0.006 0.000 2.079 337 L HA -0.242 4.096 4.340 -0.004 0.000 0.210 337 L C 2.392 179.259 176.870 -0.005 0.000 1.081 337 L CA 1.660 56.465 54.840 -0.058 0.000 0.752 337 L CB -0.766 41.167 42.059 -0.210 0.000 0.896 337 L HN 0.548 nan 8.230 nan 0.000 0.433 338 W N 1.335 122.550 121.300 -0.141 0.000 2.408 338 W HA -0.211 4.446 4.660 -0.005 0.000 0.311 338 W C 2.869 179.354 176.519 -0.058 0.000 1.190 338 W CA 2.127 59.413 57.345 -0.099 0.000 1.321 338 W CB -0.656 28.739 29.460 -0.109 0.000 1.143 338 W HN 0.222 nan 8.180 nan 0.000 0.501 339 T N -2.429 111.951 114.554 -0.291 0.000 2.833 339 T HA -0.203 4.145 4.350 -0.004 0.000 0.269 339 T C 1.623 176.130 174.700 -0.322 0.000 1.054 339 T CA 2.138 63.928 62.100 -0.518 0.000 1.135 339 T CB -1.096 67.611 68.868 -0.268 0.000 0.869 339 T HN 0.139 nan 8.240 nan 0.000 0.466 340 T N 2.417 116.867 114.554 -0.172 0.000 2.857 340 T HA -0.057 4.290 4.350 -0.004 0.000 0.266 340 T C 2.469 177.115 174.700 -0.090 0.000 1.048 340 T CA 1.520 63.560 62.100 -0.100 0.000 1.139 340 T CB -0.547 68.303 68.868 -0.030 0.000 0.874 340 T HN 0.756 nan 8.240 nan 0.000 0.455 341 S N 1.378 117.021 115.700 -0.095 0.000 2.423 341 S HA -0.032 4.436 4.470 -0.004 0.000 0.231 341 S C 2.009 176.569 174.600 -0.067 0.000 1.014 341 S CA 0.661 58.836 58.200 -0.043 0.000 0.965 341 S CB -0.271 62.927 63.200 -0.003 0.000 0.785 341 S HN 0.339 nan 8.310 nan 0.000 0.495 342 R N 0.315 120.699 120.500 -0.193 0.000 2.153 342 R HA 0.169 4.507 4.340 -0.004 0.000 0.218 342 R C 1.974 178.208 176.300 -0.111 0.000 1.072 342 R CA 0.896 56.882 56.100 -0.190 0.000 0.990 342 R CB -0.249 29.790 30.300 -0.436 0.000 0.889 342 R HN 0.373 nan 8.270 nan 0.000 0.452 343 V N 0.835 120.680 119.914 -0.116 0.000 2.548 343 V HA -0.179 3.939 4.120 -0.004 0.000 0.249 343 V C 2.074 178.150 176.094 -0.029 0.000 1.055 343 V CA 1.367 63.627 62.300 -0.067 0.000 1.065 343 V CB -0.253 31.529 31.823 -0.070 0.000 0.681 343 V HN 0.310 nan 8.190 nan 0.000 0.462 344 L N -0.106 121.105 121.223 -0.020 0.000 2.109 344 L HA -0.144 4.194 4.340 -0.004 0.000 0.207 344 L C 2.552 179.434 176.870 0.019 0.000 1.086 344 L CA 1.619 56.462 54.840 0.006 0.000 0.760 344 L CB -0.555 41.517 42.059 0.020 0.000 0.910 344 L HN 0.310 nan 8.230 nan 0.000 0.437 345 K N 0.406 120.823 120.400 0.028 0.000 2.002 345 K HA -0.173 4.144 4.320 -0.004 0.000 0.209 345 K C 2.029 178.642 176.600 0.021 0.000 1.048 345 K CA 1.680 57.999 56.287 0.054 0.000 0.930 345 K CB -0.084 32.472 32.500 0.093 0.000 0.714 345 K HN 0.038 nan 8.250 nan 0.000 0.438 346 V N 1.882 121.804 119.914 0.013 0.000 2.332 346 V HA -0.259 3.858 4.120 -0.004 0.000 0.248 346 V C 2.307 178.386 176.094 -0.025 0.000 1.055 346 V CA 1.706 64.005 62.300 -0.002 0.000 1.038 346 V CB -0.365 31.475 31.823 0.029 0.000 0.651 346 V HN 0.350 nan 8.190 nan 0.000 0.450 347 L N 0.710 121.925 121.223 -0.013 0.000 2.217 347 L HA -0.084 4.253 4.340 -0.004 0.000 0.211 347 L C 2.551 179.414 176.870 -0.012 0.000 1.107 347 L CA 1.475 56.306 54.840 -0.016 0.000 0.783 347 L CB -0.658 41.396 42.059 -0.008 0.000 0.919 347 L HN 0.548 nan 8.230 nan 0.000 0.442 348 S N -0.226 115.473 115.700 -0.002 0.000 2.547 348 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 348 S C 1.633 176.229 174.600 -0.007 0.000 0.980 348 S CA 0.797 58.999 58.200 0.004 0.000 0.941 348 S CB -0.552 62.663 63.200 0.024 0.000 0.763 348 S HN 0.358 nan 8.310 nan 0.000 0.532 349 V N -1.533 118.366 119.914 -0.025 0.000 3.608 349 V HA 0.338 4.456 4.120 -0.004 0.000 0.269 349 V C 1.097 177.167 176.094 -0.040 0.000 1.245 349 V CA -0.185 62.092 62.300 -0.038 0.000 1.138 349 V CB -1.266 30.519 31.823 -0.065 0.000 0.841 349 V HN 0.654 nan 8.190 nan 0.000 0.451 350 C N 3.150 122.429 119.300 -0.035 0.000 2.227 350 C HA 0.530 4.987 4.460 -0.004 0.000 0.333 350 C C 2.421 177.398 174.990 -0.021 0.000 1.145 350 C CA 0.199 59.198 59.018 -0.032 0.000 1.643 350 C CB -0.591 27.129 27.740 -0.033 0.000 2.185 350 C HN 0.767 nan 8.230 nan 0.000 0.497 351 S N 3.736 119.424 115.700 -0.020 0.000 2.444 351 S HA -0.218 4.249 4.470 -0.004 0.000 0.244 351 S C 1.652 176.246 174.600 -0.010 0.000 1.025 351 S CA 2.126 60.318 58.200 -0.014 0.000 0.995 351 S CB -0.507 62.685 63.200 -0.013 0.000 0.781 351 S HN 1.209 nan 8.310 nan 0.000 0.496 352 S N 0.891 116.584 115.700 -0.012 0.000 2.470 352 S HA 0.177 4.645 4.470 -0.004 0.000 0.222 352 S C 1.747 176.343 174.600 -0.007 0.000 1.024 352 S CA 0.078 58.273 58.200 -0.009 0.000 0.931 352 S CB -0.453 62.742 63.200 -0.009 0.000 0.791 352 S HN 0.490 nan 8.310 nan 0.000 0.513 353 N N 2.090 120.785 118.700 -0.009 0.000 2.250 353 N HA 0.006 4.743 4.740 -0.004 0.000 0.181 353 N C 1.678 177.186 175.510 -0.002 0.000 1.017 353 N CA 1.034 54.080 53.050 -0.006 0.000 0.866 353 N CB -0.252 38.229 38.487 -0.009 0.000 0.985 353 N HN 0.580 nan 8.380 nan 0.000 0.429 354 K N 1.388 121.786 120.400 -0.003 0.000 2.059 354 K HA -0.140 4.177 4.320 -0.004 0.000 0.212 354 K C -0.980 175.621 176.600 0.002 0.000 1.050 354 K CA 1.674 57.961 56.287 0.001 0.000 0.927 354 K CB -0.602 31.898 32.500 -0.001 0.000 0.714 354 K HN 0.105 nan 8.250 nan 0.000 0.447 355 P HA -0.065 nan 4.420 nan 0.000 0.217 355 P C 0.781 178.082 177.300 0.001 0.000 1.151 355 P CA 1.703 64.803 63.100 -0.000 0.000 0.828 355 P CB 0.005 31.704 31.700 -0.002 0.000 0.788 356 A N -0.582 122.239 122.820 0.002 0.000 1.898 356 A HA -0.157 4.160 4.320 -0.004 0.000 0.216 356 A C 2.169 179.757 177.584 0.006 0.000 1.181 356 A CA 1.343 53.382 52.037 0.003 0.000 0.620 356 A CB -1.589 17.413 19.000 0.003 0.000 0.819 356 A HN 0.096 nan 8.150 nan 0.000 0.442 357 I N -0.549 120.025 120.570 0.007 0.000 2.179 357 I HA -0.211 3.957 4.170 -0.004 0.000 0.242 357 I C 2.359 178.482 176.117 0.011 0.000 1.088 357 I CA 1.076 62.383 61.300 0.012 0.000 1.357 357 I CB -0.359 37.649 38.000 0.014 0.000 1.051 357 I HN 0.144 nan 8.210 nan 0.000 0.409 358 V N 1.198 121.116 119.914 0.008 0.000 2.287 358 V HA -0.326 3.791 4.120 -0.004 0.000 0.248 358 V C 3.010 179.105 176.094 0.002 0.000 1.053 358 V CA 2.583 64.886 62.300 0.005 0.000 1.027 358 V CB -1.242 30.582 31.823 0.002 0.000 0.646 358 V HN 0.639 nan 8.190 nan 0.000 0.447 359 E N -0.326 119.875 120.200 0.002 0.000 2.204 359 E HA -0.054 4.294 4.350 -0.004 0.000 0.194 359 E C 2.016 178.618 176.600 0.003 0.000 0.989 359 E CA 1.276 57.676 56.400 0.001 0.000 0.824 359 E CB -0.646 29.054 29.700 0.001 0.000 0.756 359 E HN 0.732 nan 8.360 nan 0.000 0.477 360 A N -0.753 122.070 122.820 0.006 0.000 2.235 360 A HA 0.463 4.780 4.320 -0.004 0.000 0.208 360 A C 2.122 179.711 177.584 0.009 0.000 1.172 360 A CA 1.196 53.238 52.037 0.009 0.000 0.786 360 A CB -0.464 18.544 19.000 0.014 0.000 0.804 360 A HN 1.551 nan 8.150 nan 0.000 0.479 361 G N -2.150 106.654 108.800 0.006 0.000 2.140 361 G HA2 -0.094 3.864 3.960 -0.004 0.000 0.211 361 G HA3 -0.094 3.864 3.960 -0.004 0.000 0.211 361 G C 1.093 175.998 174.900 0.009 0.000 1.013 361 G CA 0.473 45.575 45.100 0.003 0.000 0.705 361 G HN 1.157 nan 8.290 nan 0.000 0.508 362 G N 0.102 108.910 108.800 0.014 0.000 2.418 362 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.217 362 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.217 362 G C 1.904 176.818 174.900 0.022 0.000 1.158 362 G CA 1.692 46.806 45.100 0.023 0.000 0.771 362 G HN 0.432 nan 8.290 nan 0.000 0.545 363 M N 0.256 119.863 119.600 0.012 0.000 2.065 363 M HA -0.104 4.373 4.480 -0.004 0.000 0.259 363 M C 2.662 178.962 176.300 0.001 0.000 1.069 363 M CA 1.439 56.744 55.300 0.009 0.000 1.110 363 M CB -1.250 31.350 32.600 0.000 0.000 1.328 363 M HN 0.220 nan 8.290 nan 0.000 0.405 364 Q N 0.184 119.979 119.800 -0.008 0.000 2.079 364 Q HA 0.038 4.375 4.340 -0.004 0.000 0.200 364 Q C 2.290 178.271 176.000 -0.030 0.000 0.974 364 Q CA 1.891 57.681 55.803 -0.022 0.000 0.840 364 Q CB -0.744 27.980 28.738 -0.024 0.000 0.898 364 Q HN 0.586 nan 8.270 nan 0.000 0.430 365 A N 0.535 123.350 122.820 -0.010 0.000 1.883 365 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 365 A C 2.040 179.630 177.584 0.011 0.000 1.186 365 A CA 1.392 53.430 52.037 0.001 0.000 0.624 365 A CB -0.767 18.258 19.000 0.042 0.000 0.822 365 A HN 0.350 nan 8.150 nan 0.000 0.444 366 L N -0.818 120.435 121.223 0.051 0.000 2.156 366 L HA -0.032 4.305 4.340 -0.004 0.000 0.208 366 L C 2.680 179.570 176.870 0.032 0.000 1.095 366 L CA 0.729 55.630 54.840 0.103 0.000 0.770 366 L CB -0.573 41.539 42.059 0.088 0.000 0.914 366 L HN 0.481 nan 8.230 nan 0.000 0.439 367 G N 0.005 108.794 108.800 -0.018 0.000 2.498 367 G HA2 -0.162 3.796 3.960 -0.004 0.000 0.219 367 G HA3 -0.162 3.796 3.960 -0.004 0.000 0.219 367 G C 1.565 176.406 174.900 -0.098 0.000 1.119 367 G CA 0.265 45.341 45.100 -0.040 0.000 0.766 367 G HN 0.266 nan 8.290 nan 0.000 0.552 368 L N -0.199 120.897 121.223 -0.212 0.000 2.201 368 L HA 0.027 4.364 4.340 -0.004 0.000 0.212 368 L C 1.832 178.444 176.870 -0.431 0.000 1.105 368 L CA 0.684 55.300 54.840 -0.373 0.000 0.775 368 L CB -0.230 41.489 42.059 -0.567 0.000 0.913 368 L HN 0.283 nan 8.230 nan 0.000 0.440 369 H N -0.782 118.294 119.070 0.009 0.000 2.542 369 H HA 0.211 4.765 4.556 -0.003 0.000 0.283 369 H C 1.929 177.254 175.328 -0.004 0.000 1.059 369 H CA -0.032 56.022 56.048 0.009 0.000 1.162 369 H CB 0.485 30.261 29.762 0.022 0.000 1.539 369 H HN 0.308 nan 8.280 nan 0.000 0.543 370 L N 1.028 122.281 121.223 0.050 0.000 2.456 370 L HA -0.071 4.267 4.340 -0.004 0.000 0.224 370 L C 1.705 178.579 176.870 0.007 0.000 1.148 370 L CA 1.549 56.401 54.840 0.019 0.000 0.825 370 L CB -0.185 41.871 42.059 -0.004 0.000 0.937 370 L HN 0.255 nan 8.230 nan 0.000 0.450 371 T N -5.850 108.713 114.554 0.014 0.000 3.129 371 T HA 0.086 4.433 4.350 -0.004 0.000 0.267 371 T C 0.496 175.206 174.700 0.017 0.000 1.018 371 T CA -0.561 61.543 62.100 0.006 0.000 0.903 371 T CB 0.007 68.875 68.868 -0.000 0.000 1.067 371 T HN 0.047 nan 8.240 nan 0.000 0.549 372 D N 2.958 123.381 120.400 0.038 0.000 2.399 372 D HA 0.088 4.726 4.640 -0.004 0.000 0.241 372 D C -0.995 175.309 176.300 0.007 0.000 1.133 372 D CA -1.396 52.628 54.000 0.041 0.000 0.890 372 D CB 1.916 42.760 40.800 0.073 0.000 1.201 372 D HN 0.060 nan 8.370 nan 0.000 0.432 373 P HA -0.082 nan 4.420 nan 0.000 0.223 373 P C 0.530 177.807 177.300 -0.038 0.000 1.151 373 P CA 0.303 63.392 63.100 -0.018 0.000 0.787 373 P CB 0.177 31.869 31.700 -0.014 0.000 0.788 374 S N 0.558 116.231 115.700 -0.044 0.000 2.437 374 S HA 0.039 4.507 4.470 -0.004 0.000 0.304 374 S C 1.305 175.858 174.600 -0.077 0.000 1.167 374 S CA -0.311 57.842 58.200 -0.079 0.000 1.106 374 S CB -0.147 62.995 63.200 -0.097 0.000 1.099 374 S HN 0.078 nan 8.310 nan 0.000 0.524 375 Q N 3.526 123.273 119.800 -0.087 0.000 2.226 375 Q HA -0.183 4.154 4.340 -0.004 0.000 0.204 375 Q C 2.251 178.188 176.000 -0.105 0.000 0.975 375 Q CA 1.585 57.335 55.803 -0.089 0.000 0.866 375 Q CB -0.095 28.593 28.738 -0.082 0.000 0.915 375 Q HN 0.893 nan 8.270 nan 0.000 0.440 376 R N 0.112 120.540 120.500 -0.120 0.000 2.153 376 R HA -0.069 4.269 4.340 -0.004 0.000 0.218 376 R C 2.047 178.371 176.300 0.039 0.000 1.072 376 R CA 0.794 56.844 56.100 -0.084 0.000 0.990 376 R CB -0.403 29.754 30.300 -0.238 0.000 0.889 376 R HN 0.140 nan 8.270 nan 0.000 0.452 377 L N 1.305 122.536 121.223 0.013 0.000 2.044 377 L HA -0.038 4.300 4.340 -0.004 0.000 0.205 377 L C 2.118 179.007 176.870 0.032 0.000 1.075 377 L CA 1.351 56.246 54.840 0.091 0.000 0.747 377 L CB -0.261 41.812 42.059 0.024 0.000 0.903 377 L HN 0.035 nan 8.230 nan 0.000 0.435 378 V N -0.368 119.531 119.914 -0.023 0.000 2.261 378 V HA -0.315 3.803 4.120 -0.004 0.000 0.246 378 V C 2.651 178.657 176.094 -0.146 0.000 1.047 378 V CA 1.901 64.170 62.300 -0.052 0.000 1.015 378 V CB -0.780 31.005 31.823 -0.063 0.000 0.642 378 V HN 0.526 nan 8.190 nan 0.000 0.446 379 Q N 0.648 120.295 119.800 -0.255 0.000 2.061 379 Q HA -0.198 4.139 4.340 -0.004 0.000 0.204 379 Q C 2.111 177.733 176.000 -0.630 0.000 0.984 379 Q CA 1.995 57.443 55.803 -0.592 0.000 0.846 379 Q CB -0.570 27.726 28.738 -0.736 0.000 0.902 379 Q HN 0.621 nan 8.270 nan 0.000 0.421 380 N N -1.001 117.571 118.700 -0.212 0.000 2.166 380 N HA -0.137 4.600 4.740 -0.004 0.000 0.186 380 N C 1.689 177.258 175.510 0.099 0.000 1.019 380 N CA 1.432 54.542 53.050 0.101 0.000 0.856 380 N CB -0.249 38.354 38.487 0.193 0.000 0.993 380 N HN 0.335 nan 8.380 nan 0.000 0.426 381 C N 0.706 120.027 119.300 0.036 0.000 2.466 381 C HA 0.054 4.511 4.460 -0.004 0.000 0.278 381 C C 2.862 177.878 174.990 0.043 0.000 1.288 381 C CA 0.006 59.061 59.018 0.061 0.000 1.722 381 C CB -1.108 26.679 27.740 0.077 0.000 2.017 381 C HN 0.401 nan 8.230 nan 0.000 0.488 382 L N -0.531 120.668 121.223 -0.039 0.000 2.017 382 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 382 L C 2.766 179.681 176.870 0.075 0.000 1.073 382 L CA 1.586 56.402 54.840 -0.040 0.000 0.745 382 L CB -0.600 41.366 42.059 -0.156 0.000 0.894 382 L HN 0.478 nan 8.230 nan 0.000 0.432 383 W N 0.417 121.739 121.300 0.037 0.000 2.335 383 W HA -0.169 4.488 4.660 -0.004 0.000 0.311 383 W C 2.736 179.269 176.519 0.024 0.000 1.213 383 W CA 1.639 59.002 57.345 0.030 0.000 1.274 383 W CB -1.532 27.949 29.460 0.034 0.000 1.148 383 W HN 0.171 nan 8.180 nan 0.000 0.498 384 T N 1.245 115.961 114.554 0.271 0.000 2.746 384 T HA -0.167 4.180 4.350 -0.004 0.000 0.267 384 T C 2.127 176.893 174.700 0.110 0.000 1.039 384 T CA 1.327 63.519 62.100 0.153 0.000 1.142 384 T CB -0.643 68.296 68.868 0.118 0.000 0.866 384 T HN 0.024 nan 8.240 nan 0.000 0.444 385 L N 0.295 121.578 121.223 0.101 0.000 2.083 385 L HA -0.077 4.260 4.340 -0.004 0.000 0.209 385 L C 2.879 179.791 176.870 0.071 0.000 1.083 385 L CA 1.283 56.165 54.840 0.070 0.000 0.752 385 L CB -0.360 41.730 42.059 0.052 0.000 0.899 385 L HN 0.162 nan 8.230 nan 0.000 0.433 386 R N -0.043 120.517 120.500 0.101 0.000 2.090 386 R HA -0.115 4.223 4.340 -0.004 0.000 0.228 386 R C 1.978 178.322 176.300 0.073 0.000 1.110 386 R CA 1.228 57.384 56.100 0.093 0.000 0.973 386 R CB 0.031 30.409 30.300 0.130 0.000 0.869 386 R HN 0.368 nan 8.270 nan 0.000 0.440 387 N N 0.418 119.164 118.700 0.077 0.000 2.309 387 N HA -0.109 4.629 4.740 -0.004 0.000 0.182 387 N C 1.475 177.006 175.510 0.034 0.000 1.018 387 N CA 1.001 54.080 53.050 0.047 0.000 0.876 387 N CB 0.036 38.548 38.487 0.042 0.000 0.972 387 N HN 0.293 nan 8.380 nan 0.000 0.434 388 L N 0.207 121.453 121.223 0.038 0.000 2.416 388 L HA 0.087 4.424 4.340 -0.004 0.000 0.216 388 L C 2.133 179.015 176.870 0.020 0.000 1.098 388 L CA 0.258 55.113 54.840 0.026 0.000 0.840 388 L CB -0.324 41.751 42.059 0.027 0.000 0.981 388 L HN 0.106 nan 8.230 nan 0.000 0.462 389 S N 0.547 116.263 115.700 0.026 0.000 2.387 389 S HA -0.238 4.230 4.470 -0.004 0.000 0.230 389 S C 1.508 176.115 174.600 0.011 0.000 1.035 389 S CA 1.581 59.792 58.200 0.019 0.000 1.014 389 S CB -0.676 62.541 63.200 0.028 0.000 0.836 389 S HN 0.622 nan 8.310 nan 0.000 0.466 390 D N 1.726 122.134 120.400 0.014 0.000 2.378 390 D HA 0.224 4.861 4.640 -0.004 0.000 0.227 390 D C 1.035 177.335 176.300 0.000 0.000 1.012 390 D CA 0.747 54.751 54.000 0.007 0.000 0.905 390 D CB -0.224 40.584 40.800 0.012 0.000 0.895 390 D HN 0.602 nan 8.370 nan 0.000 0.532 391 A N -0.621 122.200 122.820 0.000 0.000 2.603 391 A HA 0.684 5.002 4.320 -0.004 0.000 0.277 391 A C 1.187 178.767 177.584 -0.006 0.000 1.158 391 A CA 0.050 52.086 52.037 -0.003 0.000 0.962 391 A CB 0.486 19.486 19.000 -0.000 0.000 1.189 391 A HN 0.262 nan 8.150 nan 0.000 0.552 392 A N -0.081 122.734 122.820 -0.009 0.000 2.643 392 A HA 0.413 4.731 4.320 -0.004 0.000 0.295 392 A C 0.879 178.448 177.584 -0.025 0.000 1.065 392 A CA 0.602 52.630 52.037 -0.014 0.000 0.986 392 A CB -0.744 18.251 19.000 -0.008 0.000 1.212 392 A HN 0.236 nan 8.150 nan 0.000 0.516 393 T N -1.902 112.634 114.554 -0.030 0.000 3.324 393 T HA 0.383 4.731 4.350 -0.004 0.000 0.250 393 T C 0.932 175.601 174.700 -0.052 0.000 1.059 393 T CA 0.878 62.951 62.100 -0.045 0.000 0.951 393 T CB -0.068 68.771 68.868 -0.049 0.000 1.030 393 T HN 0.532 nan 8.240 nan 0.000 0.576 394 K N 0.175 120.548 120.400 -0.044 0.000 2.562 394 K HA 0.292 4.609 4.320 -0.004 0.000 0.201 394 K C 0.365 176.937 176.600 -0.045 0.000 1.131 394 K CA -0.356 55.903 56.287 -0.046 0.000 1.059 394 K CB 0.208 32.690 32.500 -0.031 0.000 0.913 394 K HN 0.288 nan 8.250 nan 0.000 0.563 395 Q N 0.702 120.475 119.800 -0.045 0.000 2.230 395 Q HA 0.527 4.864 4.340 -0.004 0.000 0.248 395 Q C -0.056 175.914 176.000 -0.051 0.000 0.915 395 Q CA 0.143 55.922 55.803 -0.040 0.000 0.900 395 Q CB 1.565 30.284 28.738 -0.030 0.000 1.229 395 Q HN 0.634 nan 8.270 nan 0.000 0.439 396 E N -0.944 119.230 120.200 -0.044 0.000 2.281 396 E HA 0.563 4.911 4.350 -0.004 0.000 0.257 396 E C 0.562 177.139 176.600 -0.038 0.000 0.971 396 E CA -0.571 55.801 56.400 -0.048 0.000 0.839 396 E CB 0.842 30.516 29.700 -0.043 0.000 1.238 396 E HN 0.783 nan 8.360 nan 0.000 0.412 397 G N -0.105 108.673 108.800 -0.036 0.000 2.246 397 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.273 397 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.273 397 G C 0.662 175.543 174.900 -0.031 0.000 1.055 397 G CA 0.607 45.689 45.100 -0.030 0.000 0.851 397 G HN 0.477 nan 8.290 nan 0.000 0.500 398 M N -0.900 118.679 119.600 -0.036 0.000 2.333 398 M HA 0.172 4.649 4.480 -0.004 0.000 0.257 398 M C 1.908 178.189 176.300 -0.032 0.000 1.078 398 M CA 0.500 55.779 55.300 -0.034 0.000 1.005 398 M CB -0.029 32.548 32.600 -0.039 0.000 1.444 398 M HN 0.289 nan 8.290 nan 0.000 0.496 399 E N 1.283 121.464 120.200 -0.031 0.000 2.086 399 E HA -0.182 4.166 4.350 -0.004 0.000 0.205 399 E C 2.095 178.680 176.600 -0.024 0.000 1.027 399 E CA 2.094 58.479 56.400 -0.026 0.000 0.830 399 E CB -0.824 28.863 29.700 -0.022 0.000 0.751 399 E HN 0.592 nan 8.360 nan 0.000 0.456 400 G N 0.709 109.494 108.800 -0.026 0.000 2.433 400 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.216 400 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.216 400 G C 1.516 176.399 174.900 -0.028 0.000 1.186 400 G CA 0.939 46.023 45.100 -0.028 0.000 0.779 400 G HN 0.231 nan 8.290 nan 0.000 0.543 401 L N 0.715 121.921 121.223 -0.029 0.000 1.989 401 L HA -0.003 4.335 4.340 -0.004 0.000 0.211 401 L C 2.748 179.606 176.870 -0.019 0.000 1.071 401 L CA 1.529 56.354 54.840 -0.024 0.000 0.749 401 L CB -0.717 41.329 42.059 -0.022 0.000 0.890 401 L HN 0.241 nan 8.230 nan 0.000 0.431 402 L N -0.535 120.676 121.223 -0.020 0.000 2.013 402 L HA -0.190 4.148 4.340 -0.004 0.000 0.212 402 L C 2.544 179.405 176.870 -0.016 0.000 1.073 402 L CA 1.528 56.358 54.840 -0.018 0.000 0.753 402 L CB -1.482 40.563 42.059 -0.023 0.000 0.890 402 L HN 0.515 nan 8.230 nan 0.000 0.432 403 G N -1.033 107.757 108.800 -0.017 0.000 2.418 403 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.217 403 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.217 403 G C 1.557 176.448 174.900 -0.014 0.000 1.158 403 G CA 1.256 46.348 45.100 -0.014 0.000 0.771 403 G HN 0.313 nan 8.290 nan 0.000 0.545 404 T N 1.447 115.991 114.554 -0.017 0.000 2.746 404 T HA -0.018 4.329 4.350 -0.004 0.000 0.267 404 T C 2.411 177.103 174.700 -0.014 0.000 1.039 404 T CA 0.786 62.876 62.100 -0.017 0.000 1.142 404 T CB -0.199 68.657 68.868 -0.020 0.000 0.866 404 T HN 0.140 nan 8.240 nan 0.000 0.444 405 L N 0.746 121.961 121.223 -0.013 0.000 2.079 405 L HA -0.099 4.238 4.340 -0.004 0.000 0.210 405 L C 2.640 179.504 176.870 -0.009 0.000 1.081 405 L CA 0.940 55.774 54.840 -0.009 0.000 0.752 405 L CB -0.650 41.406 42.059 -0.005 0.000 0.896 405 L HN 0.162 nan 8.230 nan 0.000 0.433 406 V N -0.323 119.585 119.914 -0.010 0.000 2.427 406 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 406 V C 3.013 179.098 176.094 -0.014 0.000 1.051 406 V CA 2.204 64.497 62.300 -0.012 0.000 1.048 406 V CB -0.917 30.898 31.823 -0.013 0.000 0.666 406 V HN 0.638 nan 8.190 nan 0.000 0.456 407 Q N -0.497 119.294 119.800 -0.014 0.000 2.123 407 Q HA -0.063 4.275 4.340 -0.004 0.000 0.199 407 Q C 2.097 178.089 176.000 -0.014 0.000 0.966 407 Q CA 1.737 57.532 55.803 -0.014 0.000 0.845 407 Q CB -0.744 27.986 28.738 -0.013 0.000 0.907 407 Q HN 0.679 nan 8.270 nan 0.000 0.439 408 L N 0.189 121.404 121.223 -0.014 0.000 2.353 408 L HA -0.104 4.234 4.340 -0.004 0.000 0.220 408 L C 2.466 179.328 176.870 -0.014 0.000 1.133 408 L CA 0.670 55.501 54.840 -0.016 0.000 0.798 408 L CB -0.395 41.653 42.059 -0.019 0.000 0.922 408 L HN 0.397 nan 8.230 nan 0.000 0.445 409 L N -0.473 120.744 121.223 -0.011 0.000 2.201 409 L HA -0.094 4.244 4.340 -0.004 0.000 0.212 409 L C 2.345 179.209 176.870 -0.009 0.000 1.105 409 L CA 1.020 55.855 54.840 -0.009 0.000 0.775 409 L CB -0.678 41.376 42.059 -0.010 0.000 0.913 409 L HN 0.292 nan 8.230 nan 0.000 0.440 410 G N -1.236 107.558 108.800 -0.011 0.000 2.920 410 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.208 410 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.208 410 G C 0.772 175.667 174.900 -0.009 0.000 1.159 410 G CA -0.021 45.073 45.100 -0.009 0.000 0.784 410 G HN 0.224 nan 8.290 nan 0.000 0.535 411 S N -0.068 115.625 115.700 -0.011 0.000 2.576 411 S HA 0.070 4.538 4.470 -0.004 0.000 0.272 411 S C 1.066 175.660 174.600 -0.010 0.000 1.352 411 S CA -0.248 57.944 58.200 -0.013 0.000 1.021 411 S CB 0.673 63.861 63.200 -0.019 0.000 0.887 411 S HN 0.309 nan 8.310 nan 0.000 0.542 412 D N 0.647 121.040 120.400 -0.010 0.000 2.346 412 D HA 0.009 4.646 4.640 -0.004 0.000 0.206 412 D C -0.111 176.185 176.300 -0.007 0.000 1.001 412 D CA 0.226 54.222 54.000 -0.007 0.000 0.871 412 D CB -0.047 40.749 40.800 -0.007 0.000 0.943 412 D HN 0.540 nan 8.370 nan 0.000 0.518 413 D N 1.843 122.235 120.400 -0.013 0.000 2.374 413 D HA -0.014 4.624 4.640 -0.004 0.000 0.240 413 D C 1.514 177.809 176.300 -0.008 0.000 1.229 413 D CA -0.381 53.610 54.000 -0.015 0.000 0.895 413 D CB 0.580 41.362 40.800 -0.030 0.000 1.046 413 D HN -0.152 nan 8.370 nan 0.000 0.498 414 I N 3.375 123.947 120.570 0.003 0.000 2.479 414 I HA -0.271 3.897 4.170 -0.004 0.000 0.258 414 I C 1.714 177.844 176.117 0.021 0.000 1.165 414 I CA 0.810 62.118 61.300 0.013 0.000 1.422 414 I CB -0.716 37.296 38.000 0.019 0.000 1.087 414 I HN 0.450 nan 8.210 nan 0.000 0.441 415 N N -0.011 118.700 118.700 0.018 0.000 2.424 415 N HA -0.011 4.726 4.740 -0.004 0.000 0.178 415 N C 1.988 177.491 175.510 -0.012 0.000 1.060 415 N CA 0.557 53.627 53.050 0.032 0.000 0.901 415 N CB 0.456 38.975 38.487 0.053 0.000 0.979 415 N HN 0.209 nan 8.380 nan 0.000 0.451 416 V N 0.776 120.669 119.914 -0.036 0.000 2.302 416 V HA -0.118 4.000 4.120 -0.004 0.000 0.243 416 V C 2.440 178.521 176.094 -0.022 0.000 1.036 416 V CA 1.015 63.283 62.300 -0.053 0.000 1.020 416 V CB -0.369 31.421 31.823 -0.054 0.000 0.657 416 V HN -0.013 nan 8.190 nan 0.000 0.453 417 V N 0.026 119.935 119.914 -0.008 0.000 2.332 417 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 417 V C 2.587 178.690 176.094 0.014 0.000 1.055 417 V CA 2.677 64.978 62.300 0.002 0.000 1.038 417 V CB -1.153 30.672 31.823 0.004 0.000 0.651 417 V HN 0.604 nan 8.190 nan 0.000 0.450 418 T N -1.237 113.332 114.554 0.025 0.000 2.746 418 T HA -0.232 4.116 4.350 -0.004 0.000 0.267 418 T C 1.959 176.690 174.700 0.052 0.000 1.039 418 T CA 1.969 64.094 62.100 0.042 0.000 1.142 418 T CB -0.479 68.424 68.868 0.058 0.000 0.866 418 T HN 0.526 nan 8.240 nan 0.000 0.444 419 C N 1.348 120.679 119.300 0.052 0.000 2.476 419 C HA 0.178 4.635 4.460 -0.004 0.000 0.278 419 C C 3.235 178.248 174.990 0.039 0.000 1.274 419 C CA 0.288 59.343 59.018 0.062 0.000 1.713 419 C CB -1.361 26.404 27.740 0.042 0.000 2.039 419 C HN 0.660 nan 8.230 nan 0.000 0.484 420 A N 0.605 123.435 122.820 0.017 0.000 1.908 420 A HA -0.058 4.260 4.320 -0.004 0.000 0.218 420 A C 2.340 179.936 177.584 0.020 0.000 1.181 420 A CA 2.352 54.396 52.037 0.012 0.000 0.627 420 A CB -0.961 18.039 19.000 -0.000 0.000 0.818 420 A HN 0.603 nan 8.150 nan 0.000 0.445 421 A N -0.617 122.217 122.820 0.023 0.000 1.877 421 A HA 0.122 4.440 4.320 -0.004 0.000 0.216 421 A C 2.457 180.063 177.584 0.037 0.000 1.186 421 A CA 1.981 54.033 52.037 0.026 0.000 0.620 421 A CB -1.447 17.566 19.000 0.023 0.000 0.822 421 A HN 0.785 nan 8.150 nan 0.000 0.443 422 G N -0.097 108.730 108.800 0.045 0.000 2.422 422 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.218 422 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.218 422 G C 1.505 176.439 174.900 0.057 0.000 1.146 422 G CA 1.144 46.277 45.100 0.055 0.000 0.769 422 G HN 0.493 nan 8.290 nan 0.000 0.547 423 I N 0.109 120.709 120.570 0.050 0.000 2.353 423 I HA -0.050 4.118 4.170 -0.004 0.000 0.248 423 I C 2.639 178.779 176.117 0.038 0.000 1.119 423 I CA 0.491 61.816 61.300 0.043 0.000 1.417 423 I CB -0.151 37.870 38.000 0.035 0.000 1.078 423 I HN 0.111 nan 8.210 nan 0.000 0.421 424 L N -0.273 120.973 121.223 0.038 0.000 2.093 424 L HA -0.191 4.147 4.340 -0.004 0.000 0.208 424 L C 2.760 179.675 176.870 0.074 0.000 1.085 424 L CA 1.128 55.991 54.840 0.039 0.000 0.755 424 L CB -0.453 41.624 42.059 0.029 0.000 0.904 424 L HN 0.239 nan 8.230 nan 0.000 0.435 425 S N 0.268 116.023 115.700 0.092 0.000 2.353 425 S HA -0.197 4.271 4.470 -0.004 0.000 0.222 425 S C 1.820 176.529 174.600 0.182 0.000 1.035 425 S CA 1.827 60.128 58.200 0.167 0.000 1.025 425 S CB -0.173 63.098 63.200 0.117 0.000 0.902 425 S HN 0.443 nan 8.310 nan 0.000 0.440 426 N N 1.425 120.181 118.700 0.094 0.000 2.120 426 N HA 0.021 4.759 4.740 -0.004 0.000 0.188 426 N C 1.686 177.193 175.510 -0.005 0.000 1.024 426 N CA 1.115 54.190 53.050 0.042 0.000 0.852 426 N CB -0.636 37.871 38.487 0.034 0.000 1.003 426 N HN 0.422 nan 8.380 nan 0.000 0.424 427 L N 0.527 121.753 121.223 0.005 0.000 2.376 427 L HA -0.024 4.314 4.340 -0.004 0.000 0.219 427 L C 1.701 178.545 176.870 -0.043 0.000 1.133 427 L CA 1.088 55.915 54.840 -0.022 0.000 0.816 427 L CB -0.527 41.523 42.059 -0.014 0.000 0.933 427 L HN 0.297 nan 8.230 nan 0.000 0.449 428 T N -5.062 109.479 114.554 -0.022 0.000 3.069 428 T HA 0.026 4.373 4.350 -0.004 0.000 0.252 428 T C 0.711 175.308 174.700 -0.173 0.000 1.053 428 T CA -0.367 61.710 62.100 -0.038 0.000 0.964 428 T CB -0.497 68.410 68.868 0.065 0.000 1.005 428 T HN 0.209 nan 8.240 nan 0.000 0.532 429 C N 3.663 122.779 119.300 -0.306 0.000 2.492 429 C HA 0.354 4.812 4.460 -0.004 0.000 0.362 429 C C 0.694 175.535 174.990 -0.248 0.000 1.207 429 C CA -0.517 58.172 59.018 -0.548 0.000 1.626 429 C CB -2.346 25.137 27.740 -0.430 0.000 2.239 429 C HN 0.724 nan 8.230 nan 0.000 0.547 430 N N 3.981 122.571 118.700 -0.184 0.000 2.726 430 N HA -0.191 4.546 4.740 -0.004 0.000 0.253 430 N C -0.816 174.667 175.510 -0.044 0.000 1.059 430 N CA 0.959 53.971 53.050 -0.063 0.000 0.701 430 N CB -0.991 37.467 38.487 -0.049 0.000 0.899 430 N HN 0.930 nan 8.380 nan 0.000 0.548 431 N N 0.487 119.157 118.700 -0.050 0.000 2.969 431 N HA -0.000 4.737 4.740 -0.004 0.000 0.230 431 N C 0.707 176.138 175.510 -0.132 0.000 1.397 431 N CA -0.422 52.557 53.050 -0.117 0.000 0.762 431 N CB -0.024 38.382 38.487 -0.136 0.000 1.495 431 N HN 0.256 nan 8.380 nan 0.000 0.583 432 Y N 1.499 121.777 120.300 -0.037 0.000 2.403 432 Y HA 0.013 4.561 4.550 -0.004 0.000 0.291 432 Y C 2.067 177.935 175.900 -0.055 0.000 1.143 432 Y CA 1.680 59.757 58.100 -0.040 0.000 1.257 432 Y CB -0.638 37.850 38.460 0.047 0.000 0.984 432 Y HN 0.336 nan 8.280 nan 0.000 0.550 433 K N 1.387 121.413 120.400 -0.623 0.000 2.002 433 K HA -0.169 4.148 4.320 -0.004 0.000 0.209 433 K C 1.736 178.227 176.600 -0.180 0.000 1.048 433 K CA 1.852 57.909 56.287 -0.383 0.000 0.930 433 K CB -1.268 30.972 32.500 -0.433 0.000 0.714 433 K HN 0.537 nan 8.250 nan 0.000 0.438 434 N N 0.482 119.076 118.700 -0.177 0.000 2.188 434 N HA -0.093 4.645 4.740 -0.004 0.000 0.184 434 N C 1.802 177.245 175.510 -0.113 0.000 1.018 434 N CA 1.428 54.409 53.050 -0.115 0.000 0.858 434 N CB -0.046 38.382 38.487 -0.098 0.000 0.989 434 N HN 0.592 nan 8.380 nan 0.000 0.426 435 K N 0.492 120.795 120.400 -0.163 0.000 2.026 435 K HA -0.009 4.308 4.320 -0.004 0.000 0.208 435 K C 2.068 178.504 176.600 -0.274 0.000 1.048 435 K CA 1.036 57.156 56.287 -0.279 0.000 0.929 435 K CB -0.140 32.041 32.500 -0.532 0.000 0.713 435 K HN 0.182 nan 8.250 nan 0.000 0.439 436 M N -0.082 119.422 119.600 -0.161 0.000 2.175 436 M HA -0.147 4.331 4.480 -0.004 0.000 0.264 436 M C 2.372 178.678 176.300 0.009 0.000 1.063 436 M CA 1.195 56.500 55.300 0.009 0.000 1.119 436 M CB -0.176 32.494 32.600 0.116 0.000 1.377 436 M HN 0.158 nan 8.290 nan 0.000 0.415 437 M N 0.477 120.065 119.600 -0.021 0.000 2.067 437 M HA -0.105 4.373 4.480 -0.004 0.000 0.260 437 M C 1.902 178.195 176.300 -0.012 0.000 1.069 437 M CA 1.757 57.048 55.300 -0.014 0.000 1.117 437 M CB -0.669 31.913 32.600 -0.030 0.000 1.334 437 M HN 0.019 nan 8.290 nan 0.000 0.407 438 V N -0.731 119.167 119.914 -0.025 0.000 2.568 438 V HA -0.333 3.785 4.120 -0.004 0.000 0.253 438 V C 2.506 178.600 176.094 0.000 0.000 1.072 438 V CA 1.732 64.023 62.300 -0.015 0.000 1.084 438 V CB -1.103 30.708 31.823 -0.020 0.000 0.676 438 V HN 0.643 nan 8.190 nan 0.000 0.469 439 C N -0.767 118.540 119.300 0.012 0.000 2.486 439 C HA -0.067 4.391 4.460 -0.004 0.000 0.279 439 C C 3.329 178.346 174.990 0.045 0.000 1.302 439 C CA 1.159 60.205 59.018 0.048 0.000 1.720 439 C CB -0.980 26.824 27.740 0.108 0.000 2.030 439 C HN 0.687 nan 8.230 nan 0.000 0.490 440 Q N 0.076 119.899 119.800 0.039 0.000 2.181 440 Q HA -0.123 4.214 4.340 -0.004 0.000 0.205 440 Q C 1.682 177.695 176.000 0.022 0.000 0.980 440 Q CA 1.977 57.800 55.803 0.034 0.000 0.862 440 Q CB -1.012 27.744 28.738 0.029 0.000 0.905 440 Q HN 0.901 nan 8.270 nan 0.000 0.429 441 V N -3.279 116.642 119.914 0.012 0.000 3.189 441 V HA 0.625 4.742 4.120 -0.004 0.000 0.366 441 V C 1.175 177.268 176.094 -0.001 0.000 1.313 441 V CA 0.296 62.598 62.300 0.004 0.000 1.302 441 V CB -0.798 31.024 31.823 -0.002 0.000 1.260 441 V HN 1.155 nan 8.190 nan 0.000 0.484 442 G N 0.278 109.080 108.800 0.004 0.000 2.295 442 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.287 442 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.287 442 G C 0.888 175.766 174.900 -0.037 0.000 1.055 442 G CA 0.397 45.488 45.100 -0.015 0.000 0.922 442 G HN 1.196 nan 8.290 nan 0.000 0.503 443 G N -0.319 108.471 108.800 -0.017 0.000 2.421 443 G HA2 0.039 3.997 3.960 -0.004 0.000 0.217 443 G HA3 0.039 3.997 3.960 -0.004 0.000 0.217 443 G C 1.695 176.578 174.900 -0.028 0.000 1.143 443 G CA 1.170 46.259 45.100 -0.019 0.000 0.784 443 G HN 0.486 nan 8.290 nan 0.000 0.541 444 I N 1.116 121.674 120.570 -0.019 0.000 2.252 444 I HA -0.114 4.054 4.170 -0.004 0.000 0.245 444 I C 2.470 178.530 176.117 -0.095 0.000 1.102 444 I CA 1.292 62.584 61.300 -0.014 0.000 1.385 444 I CB -0.964 37.064 38.000 0.047 0.000 1.064 444 I HN 0.374 nan 8.210 nan 0.000 0.414 445 E N 1.118 121.168 120.200 -0.251 0.000 2.072 445 E HA -0.171 4.177 4.350 -0.004 0.000 0.191 445 E C 2.309 178.787 176.600 -0.202 0.000 0.985 445 E CA 1.255 57.376 56.400 -0.464 0.000 0.801 445 E CB 0.091 29.328 29.700 -0.772 0.000 0.750 445 E HN 0.395 nan 8.360 nan 0.000 0.452 446 A N 0.919 123.662 122.820 -0.128 0.000 1.933 446 A HA -0.138 4.179 4.320 -0.004 0.000 0.218 446 A C 2.160 179.719 177.584 -0.042 0.000 1.175 446 A CA 1.068 53.064 52.037 -0.068 0.000 0.628 446 A CB -0.541 18.431 19.000 -0.046 0.000 0.814 446 A HN 0.316 nan 8.150 nan 0.000 0.444 447 L N -0.862 120.339 121.223 -0.036 0.000 2.109 447 L HA -0.094 4.244 4.340 -0.004 0.000 0.207 447 L C 2.465 179.332 176.870 -0.005 0.000 1.086 447 L CA 0.630 55.461 54.840 -0.014 0.000 0.760 447 L CB -0.260 41.795 42.059 -0.006 0.000 0.910 447 L HN 0.236 nan 8.230 nan 0.000 0.437 448 V N 0.133 120.042 119.914 -0.008 0.000 2.358 448 V HA -0.275 3.843 4.120 -0.004 0.000 0.246 448 V C 3.202 179.311 176.094 0.026 0.000 1.047 448 V CA 2.222 64.535 62.300 0.022 0.000 1.035 448 V CB -0.967 30.887 31.823 0.051 0.000 0.658 448 V HN 0.524 nan 8.190 nan 0.000 0.452 449 R N -0.429 120.075 120.500 0.005 0.000 2.096 449 R HA -0.215 4.123 4.340 -0.004 0.000 0.235 449 R C 2.362 178.669 176.300 0.011 0.000 1.127 449 R CA 2.237 58.345 56.100 0.014 0.000 0.968 449 R CB -1.799 28.499 30.300 -0.003 0.000 0.861 449 R HN 0.524 nan 8.270 nan 0.000 0.440 450 T N -0.520 114.037 114.554 0.004 0.000 2.915 450 T HA -0.056 4.292 4.350 -0.004 0.000 0.269 450 T C 1.894 176.601 174.700 0.013 0.000 1.071 450 T CA 1.541 63.645 62.100 0.006 0.000 1.132 450 T CB -0.298 68.571 68.868 0.002 0.000 0.878 450 T HN 0.246 nan 8.240 nan 0.000 0.479 451 V N 1.135 121.060 119.914 0.017 0.000 2.407 451 V HA 0.004 4.121 4.120 -0.004 0.000 0.245 451 V C 2.578 178.687 176.094 0.025 0.000 1.041 451 V CA 1.258 63.571 62.300 0.022 0.000 1.040 451 V CB -0.520 31.319 31.823 0.026 0.000 0.671 451 V HN 0.442 nan 8.190 nan 0.000 0.455 452 L N -0.379 120.862 121.223 0.030 0.000 2.012 452 L HA -0.224 4.114 4.340 -0.004 0.000 0.210 452 L C 2.775 179.657 176.870 0.020 0.000 1.073 452 L CA 1.930 56.787 54.840 0.029 0.000 0.748 452 L CB -0.580 41.501 42.059 0.036 0.000 0.891 452 L HN 0.213 nan 8.230 nan 0.000 0.431 453 R N -0.428 120.082 120.500 0.017 0.000 2.092 453 R HA -0.076 4.261 4.340 -0.004 0.000 0.231 453 R C 2.375 178.683 176.300 0.013 0.000 1.119 453 R CA 1.092 57.199 56.100 0.012 0.000 0.970 453 R CB -0.441 29.865 30.300 0.009 0.000 0.864 453 R HN 0.354 nan 8.270 nan 0.000 0.440 454 A N 0.859 123.687 122.820 0.015 0.000 2.070 454 A HA 0.029 4.346 4.320 -0.004 0.000 0.220 454 A C 1.462 179.056 177.584 0.017 0.000 1.159 454 A CA 1.365 53.412 52.037 0.016 0.000 0.656 454 A CB -0.793 18.217 19.000 0.017 0.000 0.800 454 A HN 0.501 nan 8.150 nan 0.000 0.453 455 G N 0.491 109.301 108.800 0.018 0.000 2.583 455 G HA2 -0.422 3.535 3.960 -0.004 0.000 0.292 455 G HA3 -0.422 3.535 3.960 -0.004 0.000 0.292 455 G C 0.325 175.238 174.900 0.022 0.000 1.203 455 G CA 0.953 46.063 45.100 0.018 0.000 0.987 455 G HN 1.062 nan 8.290 nan 0.000 0.554 456 D N 0.703 121.116 120.400 0.022 0.000 2.325 456 D HA 0.137 4.774 4.640 -0.004 0.000 0.234 456 D C 1.172 177.489 176.300 0.028 0.000 1.122 456 D CA 0.029 54.045 54.000 0.028 0.000 0.850 456 D CB -0.165 40.653 40.800 0.029 0.000 0.921 456 D HN 0.530 nan 8.370 nan 0.000 0.513 457 R N 1.201 121.714 120.500 0.022 0.000 2.441 457 R HA 0.090 4.428 4.340 -0.004 0.000 0.300 457 R C 0.626 176.937 176.300 0.018 0.000 1.284 457 R CA -0.045 56.066 56.100 0.019 0.000 1.069 457 R CB 0.237 30.547 30.300 0.018 0.000 1.087 457 R HN 0.274 nan 8.270 nan 0.000 0.519 458 E N 1.224 121.433 120.200 0.014 0.000 2.401 458 E HA -0.194 4.154 4.350 -0.004 0.000 0.199 458 E C 0.299 176.904 176.600 0.009 0.000 1.023 458 E CA 0.680 57.087 56.400 0.012 0.000 0.859 458 E CB 0.242 29.943 29.700 0.002 0.000 0.780 458 E HN 0.586 nan 8.360 nan 0.000 0.523 459 D N 0.604 121.009 120.400 0.009 0.000 2.224 459 D HA -0.055 4.582 4.640 -0.004 0.000 0.205 459 D C 1.911 178.226 176.300 0.025 0.000 0.965 459 D CA 0.842 54.852 54.000 0.016 0.000 0.852 459 D CB 0.229 41.041 40.800 0.021 0.000 0.947 459 D HN 0.299 nan 8.370 nan 0.000 0.494 460 I N 0.612 121.195 120.570 0.022 0.000 2.947 460 I HA -0.134 4.033 4.170 -0.004 0.000 0.263 460 I C 2.629 178.758 176.117 0.019 0.000 1.130 460 I CA 0.771 62.085 61.300 0.022 0.000 1.448 460 I CB -0.265 37.747 38.000 0.020 0.000 1.222 460 I HN -0.067 nan 8.210 nan 0.000 0.453 461 T N -1.294 113.271 114.554 0.019 0.000 2.788 461 T HA -0.218 4.130 4.350 -0.004 0.000 0.268 461 T C 1.667 176.377 174.700 0.016 0.000 1.044 461 T CA 1.510 63.621 62.100 0.018 0.000 1.139 461 T CB -0.406 68.475 68.868 0.022 0.000 0.867 461 T HN 0.363 nan 8.240 nan 0.000 0.454 462 E N 2.026 122.238 120.200 0.020 0.000 2.051 462 E HA -0.089 4.259 4.350 -0.004 0.000 0.192 462 E C -0.567 176.040 176.600 0.012 0.000 0.991 462 E CA 1.137 57.550 56.400 0.020 0.000 0.799 462 E CB -0.611 29.106 29.700 0.028 0.000 0.748 462 E HN 0.446 nan 8.360 nan 0.000 0.449 463 P HA -0.064 nan 4.420 nan 0.000 0.216 463 P C 0.966 178.266 177.300 -0.001 0.000 1.153 463 P CA 1.893 65.003 63.100 0.017 0.000 0.844 463 P CB -0.054 31.665 31.700 0.031 0.000 0.787 464 A N -0.030 122.791 122.820 0.002 0.000 1.883 464 A HA -0.187 4.131 4.320 -0.004 0.000 0.217 464 A C 2.152 179.721 177.584 -0.024 0.000 1.186 464 A CA 1.562 53.597 52.037 -0.005 0.000 0.624 464 A CB -1.640 17.363 19.000 0.005 0.000 0.822 464 A HN 0.030 nan 8.150 nan 0.000 0.444 465 I N -0.211 120.346 120.570 -0.022 0.000 2.286 465 I HA -0.245 3.922 4.170 -0.004 0.000 0.248 465 I C 2.522 178.586 176.117 -0.089 0.000 1.115 465 I CA 1.084 62.365 61.300 -0.032 0.000 1.392 465 I CB -1.533 36.462 38.000 -0.009 0.000 1.065 465 I HN 0.372 nan 8.210 nan 0.000 0.418 466 C N 0.701 119.930 119.300 -0.119 0.000 2.435 466 C HA -0.015 4.442 4.460 -0.004 0.000 0.279 466 C C 3.103 177.762 174.990 -0.551 0.000 1.321 466 C CA 0.805 59.657 59.018 -0.276 0.000 1.752 466 C CB -1.074 26.578 27.740 -0.146 0.000 1.959 466 C HN 0.579 nan 8.230 nan 0.000 0.500 467 A N 0.103 122.779 122.820 -0.240 0.000 1.897 467 A HA -0.010 4.308 4.320 -0.004 0.000 0.215 467 A C 2.096 179.625 177.584 -0.091 0.000 1.181 467 A CA 1.108 53.074 52.037 -0.118 0.000 0.620 467 A CB -0.521 18.478 19.000 -0.002 0.000 0.821 467 A HN 0.571 nan 8.150 nan 0.000 0.443 468 L N -0.972 120.206 121.223 -0.075 0.000 2.083 468 L HA -0.170 4.167 4.340 -0.004 0.000 0.209 468 L C 2.790 179.648 176.870 -0.020 0.000 1.083 468 L CA 1.690 56.517 54.840 -0.021 0.000 0.752 468 L CB -0.374 41.681 42.059 -0.008 0.000 0.899 468 L HN 0.485 nan 8.230 nan 0.000 0.433 469 R N -0.882 119.559 120.500 -0.098 0.000 2.081 469 R HA -0.177 4.161 4.340 -0.004 0.000 0.235 469 R C 2.425 178.741 176.300 0.027 0.000 1.131 469 R CA 1.349 57.413 56.100 -0.060 0.000 0.960 469 R CB -0.145 30.087 30.300 -0.113 0.000 0.856 469 R HN 0.394 nan 8.270 nan 0.000 0.436 470 H N 0.492 119.595 119.070 0.055 0.000 2.387 470 H HA -0.086 4.468 4.556 -0.004 0.000 0.299 470 H C 1.958 177.332 175.328 0.076 0.000 1.090 470 H CA 1.296 57.377 56.048 0.056 0.000 1.332 470 H CB -0.202 29.577 29.762 0.028 0.000 1.386 470 H HN 0.260 nan 8.280 nan 0.000 0.516 471 L N 1.017 122.347 121.223 0.179 0.000 2.552 471 L HA -0.021 4.317 4.340 -0.004 0.000 0.227 471 L C 1.391 178.449 176.870 0.313 0.000 1.146 471 L CA 1.141 56.087 54.840 0.177 0.000 0.858 471 L CB -0.167 41.956 42.059 0.106 0.000 0.969 471 L HN 0.293 nan 8.230 nan 0.000 0.451 472 T N -4.170 110.507 114.554 0.205 0.000 3.176 472 T HA 0.224 4.572 4.350 -0.004 0.000 0.263 472 T C 0.352 175.123 174.700 0.118 0.000 1.021 472 T CA -0.108 62.079 62.100 0.144 0.000 0.905 472 T CB -0.011 68.907 68.868 0.084 0.000 1.057 472 T HN 0.205 nan 8.240 nan 0.000 0.558 473 S N 0.623 116.435 115.700 0.188 0.000 2.535 473 S HA 0.596 5.064 4.470 -0.004 0.000 0.272 473 S C -0.563 174.156 174.600 0.198 0.000 1.149 473 S CA -1.165 57.116 58.200 0.136 0.000 0.888 473 S CB 1.451 64.719 63.200 0.113 0.000 1.110 473 S HN 0.357 nan 8.310 nan 0.000 0.463 474 R N 0.963 121.526 120.500 0.105 0.000 3.201 474 R HA -0.178 4.160 4.340 -0.004 0.000 0.254 474 R C -0.754 175.667 176.300 0.203 0.000 0.978 474 R CA 1.489 57.653 56.100 0.107 0.000 0.661 474 R CB -2.769 27.595 30.300 0.106 0.000 1.170 474 R HN 1.222 nan 8.270 nan 0.000 0.430 475 H N -6.055 113.025 119.070 0.016 0.000 3.057 475 H HA 0.357 4.911 4.556 -0.004 0.000 0.308 475 H C 0.644 175.978 175.328 0.010 0.000 1.276 475 H CA -0.063 55.998 56.048 0.022 0.000 1.325 475 H CB 0.479 30.315 29.762 0.122 0.000 1.963 475 H HN -0.033 nan 8.280 nan 0.000 0.524 476 Q N 1.236 121.032 119.800 -0.006 0.000 2.197 476 Q HA -0.229 4.109 4.340 -0.004 0.000 0.211 476 Q C 1.537 177.454 176.000 -0.139 0.000 0.993 476 Q CA 2.519 58.287 55.803 -0.058 0.000 0.883 476 Q CB -0.761 27.993 28.738 0.027 0.000 0.916 476 Q HN 0.784 nan 8.270 nan 0.000 0.418 477 E N -1.155 118.947 120.200 -0.163 0.000 2.489 477 E HA 0.442 4.790 4.350 -0.004 0.000 0.193 477 E C 2.000 178.365 176.600 -0.391 0.000 1.057 477 E CA 0.563 56.890 56.400 -0.122 0.000 0.866 477 E CB -0.167 29.675 29.700 0.237 0.000 0.916 477 E HN 0.671 nan 8.360 nan 0.000 0.500 478 A N 1.182 123.408 122.820 -0.990 0.000 1.903 478 A HA -0.326 3.992 4.320 -0.004 0.000 0.219 478 A C 2.313 179.785 177.584 -0.187 0.000 1.191 478 A CA 2.468 54.162 52.037 -0.570 0.000 0.638 478 A CB -0.996 17.745 19.000 -0.433 0.000 0.823 478 A HN 0.395 nan 8.150 nan 0.000 0.451 479 E N -0.698 119.406 120.200 -0.159 0.000 2.106 479 E HA -0.092 4.256 4.350 -0.004 0.000 0.192 479 E C 1.915 178.482 176.600 -0.056 0.000 0.984 479 E CA 1.519 57.868 56.400 -0.085 0.000 0.806 479 E CB -0.737 28.916 29.700 -0.078 0.000 0.750 479 E HN 0.772 nan 8.360 nan 0.000 0.458 480 M N -0.036 119.533 119.600 -0.050 0.000 2.132 480 M HA 0.054 4.531 4.480 -0.004 0.000 0.263 480 M C 2.861 179.170 176.300 0.015 0.000 1.065 480 M CA 1.445 56.736 55.300 -0.014 0.000 1.122 480 M CB -0.045 32.557 32.600 0.004 0.000 1.365 480 M HN 0.429 nan 8.290 nan 0.000 0.411 481 A N 0.305 123.147 122.820 0.037 0.000 1.877 481 A HA -0.205 4.112 4.320 -0.004 0.000 0.216 481 A C 2.010 179.625 177.584 0.050 0.000 1.186 481 A CA 1.549 53.630 52.037 0.074 0.000 0.620 481 A CB -0.740 18.340 19.000 0.133 0.000 0.822 481 A HN 0.557 nan 8.150 nan 0.000 0.443 482 Q N -0.789 119.027 119.800 0.026 0.000 2.112 482 Q HA -0.243 4.095 4.340 -0.004 0.000 0.206 482 Q C 2.060 178.060 176.000 0.000 0.000 0.987 482 Q CA 1.741 57.553 55.803 0.014 0.000 0.858 482 Q CB -0.294 28.441 28.738 -0.004 0.000 0.905 482 Q HN 0.739 nan 8.270 nan 0.000 0.420 483 N N 0.082 118.773 118.700 -0.014 0.000 2.216 483 N HA -0.076 4.662 4.740 -0.004 0.000 0.183 483 N C 1.495 176.987 175.510 -0.030 0.000 1.017 483 N CA 1.149 54.178 53.050 -0.034 0.000 0.861 483 N CB -0.090 38.370 38.487 -0.045 0.000 0.986 483 N HN 0.252 nan 8.380 nan 0.000 0.428 484 A N -0.170 122.656 122.820 0.010 0.000 1.969 484 A HA -0.039 4.279 4.320 -0.004 0.000 0.218 484 A C 2.248 179.896 177.584 0.105 0.000 1.169 484 A CA 1.186 53.256 52.037 0.054 0.000 0.635 484 A CB -0.728 18.350 19.000 0.130 0.000 0.810 484 A HN 0.164 nan 8.150 nan 0.000 0.445 485 V N -0.018 119.941 119.914 0.077 0.000 2.490 485 V HA -0.254 3.863 4.120 -0.004 0.000 0.250 485 V C 2.609 178.726 176.094 0.038 0.000 1.061 485 V CA 2.306 64.653 62.300 0.078 0.000 1.064 485 V CB -0.798 31.058 31.823 0.054 0.000 0.670 485 V HN 0.676 nan 8.190 nan 0.000 0.461 486 R N -0.072 120.417 120.500 -0.018 0.000 2.055 486 R HA -0.033 4.304 4.340 -0.004 0.000 0.226 486 R C 2.331 178.518 176.300 -0.187 0.000 1.135 486 R CA 1.246 57.304 56.100 -0.069 0.000 0.959 486 R CB -0.272 29.986 30.300 -0.070 0.000 0.854 486 R HN 0.421 nan 8.270 nan 0.000 0.431 487 L N 0.007 121.087 121.223 -0.239 0.000 2.189 487 L HA -0.203 4.134 4.340 -0.004 0.000 0.214 487 L C 1.216 177.721 176.870 -0.608 0.000 1.097 487 L CA 1.444 56.029 54.840 -0.427 0.000 0.764 487 L CB -0.412 41.391 42.059 -0.427 0.000 0.900 487 L HN 0.384 nan 8.230 nan 0.000 0.436 488 H N -2.368 116.581 119.070 -0.202 0.000 2.537 488 H HA 0.089 4.642 4.556 -0.004 0.000 0.295 488 H C -0.503 174.835 175.328 0.016 0.000 1.054 488 H CA -0.247 55.738 56.048 -0.104 0.000 1.156 488 H CB 0.087 29.847 29.762 -0.003 0.000 1.468 488 H HN 0.105 nan 8.280 nan 0.000 0.551 489 Y N -1.597 118.747 120.300 0.072 0.000 3.929 489 Y HA -0.253 4.294 4.550 -0.004 0.000 0.225 489 Y C 1.812 177.746 175.900 0.057 0.000 1.200 489 Y CA 0.567 58.699 58.100 0.053 0.000 1.791 489 Y CB -1.708 36.781 38.460 0.048 0.000 1.561 489 Y HN 0.487 nan 8.280 nan 0.000 0.657 490 G N -0.820 108.070 108.800 0.149 0.000 2.838 490 G HA2 0.083 4.040 3.960 -0.004 0.000 0.210 490 G HA3 0.083 4.040 3.960 -0.004 0.000 0.210 490 G C 1.432 176.385 174.900 0.088 0.000 1.153 490 G CA 0.480 45.648 45.100 0.115 0.000 0.778 490 G HN 0.430 nan 8.290 nan 0.000 0.539 491 L N 0.682 121.952 121.223 0.079 0.000 2.012 491 L HA -0.058 4.280 4.340 -0.004 0.000 0.210 491 L C 0.040 176.955 176.870 0.074 0.000 1.073 491 L CA 1.390 56.270 54.840 0.067 0.000 0.748 491 L CB -1.205 40.887 42.059 0.056 0.000 0.891 491 L HN 0.134 nan 8.230 nan 0.000 0.431 492 P HA -0.174 nan 4.420 nan 0.000 0.215 492 P C 1.970 179.313 177.300 0.071 0.000 1.153 492 P CA 1.181 64.326 63.100 0.076 0.000 0.853 492 P CB 0.060 31.806 31.700 0.077 0.000 0.788 493 V N -0.470 119.487 119.914 0.071 0.000 2.427 493 V HA -0.184 3.934 4.120 -0.004 0.000 0.248 493 V C 2.136 178.266 176.094 0.060 0.000 1.051 493 V CA 1.745 64.082 62.300 0.062 0.000 1.048 493 V CB -0.862 30.997 31.823 0.059 0.000 0.666 493 V HN -0.108 nan 8.190 nan 0.000 0.456 494 V N -0.187 119.763 119.914 0.060 0.000 2.261 494 V HA -0.215 3.903 4.120 -0.004 0.000 0.246 494 V C 2.480 178.606 176.094 0.054 0.000 1.047 494 V CA 2.226 64.556 62.300 0.050 0.000 1.015 494 V CB -0.590 31.261 31.823 0.047 0.000 0.642 494 V HN 0.445 nan 8.190 nan 0.000 0.446 495 V N 0.010 119.964 119.914 0.067 0.000 2.392 495 V HA -0.309 3.808 4.120 -0.004 0.000 0.249 495 V C 2.424 178.597 176.094 0.132 0.000 1.059 495 V CA 2.340 64.688 62.300 0.081 0.000 1.051 495 V CB -0.775 31.105 31.823 0.095 0.000 0.658 495 V HN 0.569 nan 8.190 nan 0.000 0.455 496 K N 0.200 120.684 120.400 0.140 0.000 2.063 496 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 496 K C 2.042 178.750 176.600 0.180 0.000 1.048 496 K CA 1.550 57.955 56.287 0.196 0.000 0.928 496 K CB -0.277 32.280 32.500 0.094 0.000 0.713 496 K HN 0.423 nan 8.250 nan 0.000 0.442 497 L N 1.224 122.497 121.223 0.083 0.000 2.450 497 L HA -0.180 4.158 4.340 -0.004 0.000 0.225 497 L C 2.010 178.870 176.870 -0.017 0.000 1.145 497 L CA 0.590 55.452 54.840 0.038 0.000 0.801 497 L CB -0.349 41.726 42.059 0.027 0.000 0.924 497 L HN 0.269 nan 8.230 nan 0.000 0.447 498 L N -1.437 119.742 121.223 -0.073 0.000 2.478 498 L HA -0.033 4.304 4.340 -0.004 0.000 0.223 498 L C 0.969 177.617 176.870 -0.370 0.000 1.140 498 L CA 0.177 54.879 54.840 -0.230 0.000 0.842 498 L CB -0.371 41.500 42.059 -0.314 0.000 0.953 498 L HN 0.330 nan 8.230 nan 0.000 0.452 499 H N -1.002 118.031 119.070 -0.062 0.000 2.544 499 H HA 0.330 4.884 4.556 -0.004 0.000 0.342 499 H C -2.092 173.172 175.328 -0.107 0.000 1.185 499 H CA -2.325 53.674 56.048 -0.082 0.000 1.264 499 H CB 0.746 30.479 29.762 -0.050 0.000 1.607 499 H HN -0.243 nan 8.280 nan 0.000 0.550 500 P HA -0.042 nan 4.420 nan 0.000 0.269 500 P C -1.503 175.783 177.300 -0.022 0.000 1.211 500 P CA -0.694 62.362 63.100 -0.074 0.000 0.781 500 P CB 0.237 31.890 31.700 -0.079 0.000 0.877 501 P HA -0.001 nan 4.420 nan 0.000 0.247 501 P C -0.364 176.880 177.300 -0.093 0.000 1.225 501 P CA 0.411 63.471 63.100 -0.066 0.000 0.768 501 P CB 0.143 31.842 31.700 -0.001 0.000 1.020 502 S N 0.630 116.284 115.700 -0.076 0.000 2.558 502 S HA -0.003 4.465 4.470 -0.004 0.000 0.293 502 S C 0.307 174.784 174.600 -0.204 0.000 1.292 502 S CA 0.270 58.434 58.200 -0.060 0.000 1.063 502 S CB -0.184 62.971 63.200 -0.075 0.000 0.831 502 S HN 0.337 nan 8.310 nan 0.000 0.499 503 H N 0.090 119.075 119.070 -0.142 0.000 2.508 503 H HA 0.259 4.813 4.556 -0.004 0.000 0.344 503 H C 0.487 175.728 175.328 -0.144 0.000 1.192 503 H CA -0.722 55.227 56.048 -0.165 0.000 1.290 503 H CB 0.344 30.084 29.762 -0.036 0.000 1.571 503 H HN 0.779 nan 8.280 nan 0.000 0.555 504 W N 0.829 122.198 121.300 0.115 0.000 2.321 504 W HA -0.132 4.525 4.660 -0.004 0.000 0.306 504 W C -0.718 175.839 176.519 0.064 0.000 1.217 504 W CA 0.970 58.354 57.345 0.066 0.000 1.257 504 W CB -1.363 28.128 29.460 0.053 0.000 1.145 504 W HN 0.620 nan 8.180 nan 0.000 0.509 505 P HA -0.217 nan 4.420 nan 0.000 0.215 505 P C 1.705 179.090 177.300 0.142 0.000 1.157 505 P CA 1.401 64.615 63.100 0.190 0.000 0.868 505 P CB -0.290 31.492 31.700 0.138 0.000 0.788 506 L N -1.137 120.156 121.223 0.118 0.000 2.141 506 L HA -0.062 4.276 4.340 -0.004 0.000 0.209 506 L C 2.081 178.990 176.870 0.064 0.000 1.094 506 L CA 1.647 56.532 54.840 0.074 0.000 0.763 506 L CB -0.955 41.139 42.059 0.058 0.000 0.908 506 L HN -0.123 nan 8.230 nan 0.000 0.437 507 I N -0.529 120.084 120.570 0.072 0.000 2.353 507 I HA -0.255 3.913 4.170 -0.004 0.000 0.248 507 I C 2.499 178.694 176.117 0.130 0.000 1.119 507 I CA 1.261 62.594 61.300 0.056 0.000 1.417 507 I CB -0.273 37.710 38.000 -0.028 0.000 1.078 507 I HN 0.307 nan 8.210 nan 0.000 0.421 508 K N 1.547 122.063 120.400 0.194 0.000 2.057 508 K HA -0.166 4.152 4.320 -0.004 0.000 0.207 508 K C 2.158 178.818 176.600 0.101 0.000 1.049 508 K CA 1.541 57.927 56.287 0.165 0.000 0.931 508 K CB -0.102 32.499 32.500 0.168 0.000 0.714 508 K HN 0.256 nan 8.250 nan 0.000 0.440 509 A N 0.333 123.203 122.820 0.082 0.000 1.969 509 A HA -0.084 4.234 4.320 -0.004 0.000 0.218 509 A C 2.099 179.703 177.584 0.033 0.000 1.169 509 A CA 1.903 53.968 52.037 0.046 0.000 0.635 509 A CB -0.797 18.221 19.000 0.029 0.000 0.810 509 A HN 0.435 nan 8.150 nan 0.000 0.445 510 T N -0.430 114.147 114.554 0.039 0.000 2.867 510 T HA -0.075 4.273 4.350 -0.004 0.000 0.268 510 T C 1.839 176.559 174.700 0.033 0.000 1.057 510 T CA 1.401 63.518 62.100 0.028 0.000 1.136 510 T CB -0.254 68.625 68.868 0.018 0.000 0.874 510 T HN 0.161 nan 8.240 nan 0.000 0.466 511 V N 1.458 121.401 119.914 0.048 0.000 2.307 511 V HA -0.070 4.048 4.120 -0.004 0.000 0.245 511 V C 2.887 179.010 176.094 0.049 0.000 1.045 511 V CA 1.962 64.293 62.300 0.052 0.000 1.024 511 V CB -1.285 30.582 31.823 0.074 0.000 0.651 511 V HN 0.567 nan 8.190 nan 0.000 0.449 512 G N -0.361 108.469 108.800 0.051 0.000 2.462 512 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.220 512 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.220 512 G C 1.554 176.478 174.900 0.041 0.000 1.121 512 G CA 1.116 46.245 45.100 0.049 0.000 0.758 512 G HN 0.443 nan 8.290 nan 0.000 0.559 513 L N 0.678 121.920 121.223 0.031 0.000 2.131 513 L HA 0.188 4.526 4.340 -0.004 0.000 0.206 513 L C 2.533 179.424 176.870 0.035 0.000 1.087 513 L CA 0.950 55.806 54.840 0.027 0.000 0.767 513 L CB -0.241 41.827 42.059 0.016 0.000 0.917 513 L HN 0.086 nan 8.230 nan 0.000 0.441 514 I N -0.266 120.326 120.570 0.037 0.000 2.226 514 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 514 I C 2.622 178.765 176.117 0.042 0.000 1.100 514 I CA 1.046 62.370 61.300 0.041 0.000 1.374 514 I CB -1.316 36.707 38.000 0.039 0.000 1.057 514 I HN 0.407 nan 8.210 nan 0.000 0.413 515 R N 1.901 122.425 120.500 0.040 0.000 2.083 515 R HA -0.182 4.155 4.340 -0.004 0.000 0.237 515 R C 1.755 178.077 176.300 0.036 0.000 1.137 515 R CA 2.003 58.124 56.100 0.036 0.000 0.951 515 R CB -0.693 29.632 30.300 0.041 0.000 0.851 515 R HN 0.514 nan 8.270 nan 0.000 0.434 516 N N 0.045 118.770 118.700 0.041 0.000 2.171 516 N HA -0.081 4.656 4.740 -0.004 0.000 0.184 516 N C 1.974 177.507 175.510 0.038 0.000 1.021 516 N CA 1.025 54.100 53.050 0.041 0.000 0.854 516 N CB -0.062 38.455 38.487 0.050 0.000 0.994 516 N HN 0.147 nan 8.380 nan 0.000 0.426 517 L N 0.759 122.007 121.223 0.041 0.000 2.131 517 L HA -0.091 4.247 4.340 -0.004 0.000 0.210 517 L C 2.398 179.299 176.870 0.051 0.000 1.092 517 L CA 0.589 55.452 54.840 0.038 0.000 0.759 517 L CB -0.480 41.604 42.059 0.041 0.000 0.903 517 L HN 0.215 nan 8.230 nan 0.000 0.435 518 A N -0.091 122.775 122.820 0.077 0.000 2.172 518 A HA -0.062 4.256 4.320 -0.004 0.000 0.216 518 A C 2.210 179.904 177.584 0.183 0.000 1.154 518 A CA 0.833 52.963 52.037 0.155 0.000 0.701 518 A CB -0.510 18.546 19.000 0.094 0.000 0.789 518 A HN 0.381 nan 8.150 nan 0.000 0.465 519 L N -1.056 120.213 121.223 0.076 0.000 2.191 519 L HA -0.116 4.222 4.340 -0.004 0.000 0.212 519 L C 1.375 178.244 176.870 -0.001 0.000 1.103 519 L CA 0.283 55.152 54.840 0.047 0.000 0.769 519 L CB -0.406 41.660 42.059 0.012 0.000 0.908 519 L HN 0.527 nan 8.230 nan 0.000 0.438 520 C N 2.407 121.676 119.300 -0.052 0.000 2.256 520 C HA 0.260 4.717 4.460 -0.004 0.000 0.333 520 C C -0.396 174.379 174.990 -0.359 0.000 1.183 520 C CA -2.123 56.811 59.018 -0.141 0.000 1.692 520 C CB 0.219 27.903 27.740 -0.093 0.000 2.274 520 C HN 0.156 nan 8.230 nan 0.000 0.509 521 P HA -0.188 nan 4.420 nan 0.000 0.218 521 P C 1.238 178.212 177.300 -0.543 0.000 1.147 521 P CA 2.336 64.893 63.100 -0.906 0.000 0.827 521 P CB 0.033 31.510 31.700 -0.372 0.000 0.778 522 A N -0.736 121.917 122.820 -0.279 0.000 2.209 522 A HA -0.090 4.228 4.320 -0.004 0.000 0.212 522 A C 1.927 179.449 177.584 -0.103 0.000 1.158 522 A CA 0.997 52.946 52.037 -0.147 0.000 0.742 522 A CB -0.848 18.090 19.000 -0.104 0.000 0.790 522 A HN 0.149 nan 8.150 nan 0.000 0.472 523 N N -0.970 117.656 118.700 -0.123 0.000 2.325 523 N HA 0.042 4.780 4.740 -0.004 0.000 0.182 523 N C 1.098 176.664 175.510 0.094 0.000 1.088 523 N CA 0.353 53.396 53.050 -0.012 0.000 0.879 523 N CB -0.370 38.122 38.487 0.008 0.000 0.983 523 N HN 0.731 nan 8.380 nan 0.000 0.471 524 H N 0.756 119.831 119.070 0.007 0.000 2.290 524 H HA -0.083 4.470 4.556 -0.004 0.000 0.298 524 H C 1.915 177.262 175.328 0.031 0.000 1.087 524 H CA 1.493 57.551 56.048 0.016 0.000 1.291 524 H CB 0.293 30.062 29.762 0.013 0.000 1.369 524 H HN 0.219 nan 8.280 nan 0.000 0.492 525 A N 1.037 123.958 122.820 0.168 0.000 1.855 525 A HA -0.061 4.257 4.320 -0.004 0.000 0.215 525 A C -0.255 177.374 177.584 0.076 0.000 1.191 525 A CA 1.028 53.130 52.037 0.110 0.000 0.613 525 A CB -1.240 17.812 19.000 0.086 0.000 0.829 525 A HN 0.278 nan 8.150 nan 0.000 0.442 526 P HA -0.174 nan 4.420 nan 0.000 0.215 526 P C 1.458 178.793 177.300 0.058 0.000 1.157 526 P CA 1.025 64.154 63.100 0.049 0.000 0.874 526 P CB -0.173 31.548 31.700 0.035 0.000 0.790 527 L N -1.200 120.064 121.223 0.069 0.000 2.083 527 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 527 L C 2.842 179.751 176.870 0.065 0.000 1.083 527 L CA 1.430 56.311 54.840 0.069 0.000 0.752 527 L CB -0.643 41.462 42.059 0.077 0.000 0.899 527 L HN -0.066 nan 8.230 nan 0.000 0.433 528 R N 0.854 121.394 120.500 0.067 0.000 2.073 528 R HA -0.177 4.160 4.340 -0.004 0.000 0.234 528 R C 1.872 178.202 176.300 0.051 0.000 1.134 528 R CA 1.655 57.790 56.100 0.059 0.000 0.952 528 R CB -0.124 30.214 30.300 0.064 0.000 0.850 528 R HN 0.406 nan 8.270 nan 0.000 0.433 529 E N -0.128 120.100 120.200 0.046 0.000 2.472 529 E HA -0.166 4.182 4.350 -0.004 0.000 0.200 529 E C 1.367 177.991 176.600 0.040 0.000 1.046 529 E CA 0.420 56.842 56.400 0.036 0.000 0.871 529 E CB 0.186 29.904 29.700 0.030 0.000 0.806 529 E HN 0.216 nan 8.360 nan 0.000 0.533 530 Q N -0.617 119.213 119.800 0.051 0.000 2.319 530 Q HA 0.117 4.454 4.340 -0.004 0.000 0.202 530 Q C 0.858 176.900 176.000 0.070 0.000 0.896 530 Q CA 0.572 56.409 55.803 0.058 0.000 0.942 530 Q CB 0.777 29.554 28.738 0.066 0.000 1.083 530 Q HN 0.307 nan 8.270 nan 0.000 0.510 531 G N -0.610 108.229 108.800 0.065 0.000 2.136 531 G HA2 -0.333 3.625 3.960 -0.004 0.000 0.242 531 G HA3 -0.333 3.625 3.960 -0.004 0.000 0.242 531 G C 0.904 175.863 174.900 0.099 0.000 0.989 531 G CA 0.571 45.717 45.100 0.077 0.000 0.682 531 G HN 0.515 nan 8.290 nan 0.000 0.522 532 A N -0.058 122.811 122.820 0.083 0.000 1.902 532 A HA 0.141 4.459 4.320 -0.004 0.000 0.217 532 A C 2.391 180.008 177.584 0.056 0.000 1.181 532 A CA 1.876 53.954 52.037 0.069 0.000 0.623 532 A CB -0.325 18.710 19.000 0.057 0.000 0.818 532 A HN 0.812 nan 8.150 nan 0.000 0.443 533 I N -0.035 120.568 120.570 0.056 0.000 2.127 533 I HA -0.196 3.971 4.170 -0.004 0.000 0.241 533 I C -0.513 175.637 176.117 0.055 0.000 1.075 533 I CA 1.671 63.004 61.300 0.055 0.000 1.334 533 I CB -1.262 36.770 38.000 0.052 0.000 1.040 533 I HN 0.221 nan 8.210 nan 0.000 0.405 534 P HA -0.176 nan 4.420 nan 0.000 0.216 534 P C 1.473 178.806 177.300 0.054 0.000 1.150 534 P CA 1.254 64.386 63.100 0.052 0.000 0.837 534 P CB -0.039 31.694 31.700 0.055 0.000 0.786 535 R N 0.169 120.705 120.500 0.060 0.000 2.075 535 R HA -0.019 4.319 4.340 -0.004 0.000 0.232 535 R C 2.135 178.435 176.300 0.001 0.000 1.126 535 R CA 1.462 57.575 56.100 0.021 0.000 0.963 535 R CB -1.667 28.604 30.300 -0.049 0.000 0.858 535 R HN 0.138 nan 8.270 nan 0.000 0.435 536 L N -0.402 120.833 121.223 0.020 0.000 2.141 536 L HA -0.111 4.226 4.340 -0.004 0.000 0.209 536 L C 2.162 179.068 176.870 0.059 0.000 1.094 536 L CA 0.844 55.708 54.840 0.040 0.000 0.763 536 L CB -0.295 41.795 42.059 0.052 0.000 0.908 536 L HN 0.032 nan 8.230 nan 0.000 0.437 537 V N -0.528 119.418 119.914 0.053 0.000 2.548 537 V HA -0.264 3.853 4.120 -0.004 0.000 0.249 537 V C 2.384 178.496 176.094 0.030 0.000 1.055 537 V CA 1.594 63.916 62.300 0.037 0.000 1.065 537 V CB -0.329 31.505 31.823 0.019 0.000 0.681 537 V HN 0.514 nan 8.190 nan 0.000 0.462 538 Q N -0.108 119.715 119.800 0.038 0.000 2.079 538 Q HA -0.168 4.170 4.340 -0.004 0.000 0.200 538 Q C 2.255 178.299 176.000 0.073 0.000 0.974 538 Q CA 1.701 57.531 55.803 0.045 0.000 0.840 538 Q CB -0.122 28.642 28.738 0.044 0.000 0.898 538 Q HN 0.591 nan 8.270 nan 0.000 0.430 539 L N 0.346 121.620 121.223 0.086 0.000 2.017 539 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 539 L C 2.496 179.452 176.870 0.145 0.000 1.073 539 L CA 0.687 55.623 54.840 0.159 0.000 0.745 539 L CB -0.573 41.587 42.059 0.169 0.000 0.894 539 L HN 0.344 nan 8.230 nan 0.000 0.432 540 L N -0.348 120.936 121.223 0.101 0.000 1.970 540 L HA -0.188 4.149 4.340 -0.004 0.000 0.212 540 L C 2.436 179.356 176.870 0.084 0.000 1.071 540 L CA 1.802 56.693 54.840 0.083 0.000 0.751 540 L CB -0.601 41.498 42.059 0.066 0.000 0.889 540 L HN -0.076 nan 8.230 nan 0.000 0.432 541 V N 0.260 120.208 119.914 0.057 0.000 2.282 541 V HA -0.298 3.819 4.120 -0.004 0.000 0.249 541 V C 2.850 178.999 176.094 0.092 0.000 1.057 541 V CA 1.993 64.332 62.300 0.066 0.000 1.032 541 V CB -0.852 30.986 31.823 0.026 0.000 0.645 541 V HN 0.464 nan 8.190 nan 0.000 0.447 542 R N 0.075 120.628 120.500 0.089 0.000 2.115 542 R HA 0.076 4.414 4.340 -0.004 0.000 0.226 542 R C 2.304 178.649 176.300 0.074 0.000 1.100 542 R CA 1.380 57.532 56.100 0.087 0.000 0.980 542 R CB -1.223 29.148 30.300 0.118 0.000 0.875 542 R HN 0.543 nan 8.270 nan 0.000 0.445 543 A N 0.441 123.309 122.820 0.080 0.000 1.930 543 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 543 A C 2.087 179.692 177.584 0.035 0.000 1.175 543 A CA 1.328 53.369 52.037 0.007 0.000 0.627 543 A CB -0.720 18.265 19.000 -0.026 0.000 0.815 543 A HN 0.427 nan 8.150 nan 0.000 0.443 544 H N -0.488 118.573 119.070 -0.015 0.000 2.395 544 H HA -0.048 4.506 4.556 -0.004 0.000 0.299 544 H C 1.974 177.294 175.328 -0.013 0.000 1.070 544 H CA 1.606 57.647 56.048 -0.013 0.000 1.356 544 H CB 0.116 29.874 29.762 -0.006 0.000 1.401 544 H HN 0.621 nan 8.280 nan 0.000 0.524 545 Q N 0.032 119.764 119.800 -0.113 0.000 2.172 545 Q HA -0.118 4.219 4.340 -0.004 0.000 0.200 545 Q C 2.074 177.998 176.000 -0.126 0.000 0.964 545 Q CA 1.065 56.771 55.803 -0.162 0.000 0.855 545 Q CB 0.131 28.837 28.738 -0.054 0.000 0.918 545 Q HN 0.524 nan 8.270 nan 0.000 0.444 546 D N 0.250 120.605 120.400 -0.076 0.000 2.097 546 D HA -0.144 4.494 4.640 -0.004 0.000 0.195 546 D C 1.507 177.754 176.300 -0.088 0.000 0.989 546 D CA 1.377 55.338 54.000 -0.064 0.000 0.827 546 D CB 0.272 41.040 40.800 -0.053 0.000 0.966 546 D HN 0.115 nan 8.370 nan 0.000 0.456 547 T N 0.843 115.335 114.554 -0.104 0.000 2.720 547 T HA -0.132 4.216 4.350 -0.004 0.000 0.268 547 T C 1.388 176.017 174.700 -0.118 0.000 1.037 547 T CA 0.913 62.956 62.100 -0.094 0.000 1.144 547 T CB -0.068 68.767 68.868 -0.055 0.000 0.864 547 T HN 0.170 nan 8.240 nan 0.000 0.444 548 Q N 0.916 120.596 119.800 -0.200 0.000 2.265 548 Q HA 0.317 4.655 4.340 -0.004 0.000 0.217 548 Q C 0.742 176.673 176.000 -0.115 0.000 0.916 548 Q CA 0.104 55.798 55.803 -0.180 0.000 0.948 548 Q CB -0.532 28.032 28.738 -0.290 0.000 1.020 548 Q HN 0.611 nan 8.270 nan 0.000 0.462 564 V N 1.219 120.988 119.914 -0.241 0.000 2.592 564 V HA 0.646 4.763 4.120 -0.004 0.000 0.278 564 V C 0.639 176.648 176.094 -0.141 0.000 1.087 564 V CA 1.856 64.097 62.300 -0.097 0.000 1.282 564 V CB -0.752 31.084 31.823 0.022 0.000 1.543 564 V HN 2.437 nan 8.190 nan 0.000 0.606 565 R N 3.573 123.971 120.500 -0.171 0.000 2.093 565 R HA -0.137 4.201 4.340 -0.004 0.000 0.372 565 R C 0.260 176.435 176.300 -0.208 0.000 1.105 565 R CA 0.877 56.891 56.100 -0.144 0.000 0.794 565 R CB -2.743 27.510 30.300 -0.079 0.000 2.512 565 R HN 0.416 nan 8.270 nan 0.000 0.483 566 M N 1.213 120.668 119.600 -0.240 0.000 2.460 566 M HA -0.083 4.394 4.480 -0.004 0.000 0.263 566 M C 2.642 178.860 176.300 -0.136 0.000 1.071 566 M CA 2.065 57.204 55.300 -0.267 0.000 1.096 566 M CB -1.090 31.368 32.600 -0.237 0.000 1.408 566 M HN 1.066 nan 8.290 nan 0.000 0.463 567 E N 1.095 121.244 120.200 -0.084 0.000 2.106 567 E HA -0.187 4.161 4.350 -0.004 0.000 0.192 567 E C 1.738 178.323 176.600 -0.025 0.000 0.984 567 E CA 1.585 57.966 56.400 -0.030 0.000 0.806 567 E CB -0.800 28.890 29.700 -0.017 0.000 0.750 567 E HN 0.733 nan 8.360 nan 0.000 0.458 568 E N -0.208 119.966 120.200 -0.044 0.000 2.106 568 E HA -0.075 4.273 4.350 -0.004 0.000 0.192 568 E C 2.161 178.756 176.600 -0.008 0.000 0.984 568 E CA 0.914 57.303 56.400 -0.018 0.000 0.806 568 E CB -0.055 29.634 29.700 -0.018 0.000 0.750 568 E HN 0.432 nan 8.360 nan 0.000 0.458 569 I N 0.907 121.448 120.570 -0.049 0.000 2.315 569 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 569 I C 2.373 178.508 176.117 0.030 0.000 1.117 569 I CA 0.917 62.215 61.300 -0.003 0.000 1.404 569 I CB -0.938 37.009 38.000 -0.087 0.000 1.071 569 I HN 0.000 nan 8.210 nan 0.000 0.419 570 V N 0.849 120.771 119.914 0.014 0.000 2.407 570 V HA -0.269 3.849 4.120 -0.004 0.000 0.248 570 V C 2.560 178.681 176.094 0.044 0.000 1.055 570 V CA 1.981 64.305 62.300 0.041 0.000 1.049 570 V CB -0.607 31.245 31.823 0.049 0.000 0.662 570 V HN 0.464 nan 8.190 nan 0.000 0.455 571 E N 0.205 120.425 120.200 0.033 0.000 2.046 571 E HA -0.115 4.233 4.350 -0.004 0.000 0.190 571 E C 2.306 178.932 176.600 0.043 0.000 0.982 571 E CA 1.145 57.565 56.400 0.033 0.000 0.800 571 E CB -0.401 29.315 29.700 0.027 0.000 0.756 571 E HN 0.538 nan 8.360 nan 0.000 0.449 572 G N 0.393 109.223 108.800 0.050 0.000 2.418 572 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.217 572 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.217 572 G C 1.676 176.615 174.900 0.066 0.000 1.158 572 G CA 0.955 46.091 45.100 0.059 0.000 0.771 572 G HN 0.388 nan 8.290 nan 0.000 0.545 573 C N 0.424 119.769 119.300 0.075 0.000 2.466 573 C HA 0.043 4.501 4.460 -0.004 0.000 0.278 573 C C 3.233 178.279 174.990 0.094 0.000 1.288 573 C CA 1.424 60.493 59.018 0.085 0.000 1.722 573 C CB -0.859 26.939 27.740 0.096 0.000 2.017 573 C HN 0.426 nan 8.230 nan 0.000 0.488 574 T N 0.600 115.210 114.554 0.094 0.000 2.777 574 T HA -0.034 4.313 4.350 -0.004 0.000 0.266 574 T C 2.020 176.735 174.700 0.025 0.000 1.040 574 T CA 1.693 63.846 62.100 0.089 0.000 1.141 574 T CB -0.584 68.328 68.868 0.072 0.000 0.868 574 T HN 0.673 nan 8.240 nan 0.000 0.444 575 G N 1.185 110.009 108.800 0.041 0.000 2.418 575 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.217 575 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.217 575 G C 1.822 176.760 174.900 0.063 0.000 1.158 575 G CA 0.886 46.023 45.100 0.063 0.000 0.771 575 G HN 0.574 nan 8.290 nan 0.000 0.545 576 A N 0.491 123.341 122.820 0.050 0.000 1.898 576 A HA 0.142 4.460 4.320 -0.004 0.000 0.216 576 A C 2.405 179.998 177.584 0.016 0.000 1.181 576 A CA 1.136 53.193 52.037 0.034 0.000 0.620 576 A CB -0.375 18.650 19.000 0.042 0.000 0.819 576 A HN 0.348 nan 8.150 nan 0.000 0.442 577 L N -1.366 119.876 121.223 0.032 0.000 2.201 577 L HA -0.180 4.158 4.340 -0.004 0.000 0.212 577 L C 2.560 179.410 176.870 -0.033 0.000 1.105 577 L CA 1.429 56.278 54.840 0.016 0.000 0.775 577 L CB -0.628 41.481 42.059 0.083 0.000 0.913 577 L HN 0.672 nan 8.230 nan 0.000 0.440 578 H N 0.306 119.276 119.070 -0.166 0.000 2.357 578 H HA -0.160 4.394 4.556 -0.004 0.000 0.301 578 H C 2.249 177.474 175.328 -0.171 0.000 1.082 578 H CA 1.404 57.317 56.048 -0.225 0.000 1.342 578 H CB 0.439 30.059 29.762 -0.235 0.000 1.389 578 H HN 0.144 nan 8.280 nan 0.000 0.511 579 I N 1.208 121.632 120.570 -0.243 0.000 2.233 579 I HA -0.230 3.937 4.170 -0.004 0.000 0.243 579 I C 2.738 178.710 176.117 -0.243 0.000 1.093 579 I CA 0.771 61.906 61.300 -0.275 0.000 1.380 579 I CB -1.184 36.736 38.000 -0.134 0.000 1.067 579 I HN 0.347 nan 8.210 nan 0.000 0.413 580 L N 0.944 122.057 121.223 -0.183 0.000 2.187 580 L HA -0.169 4.169 4.340 -0.004 0.000 0.213 580 L C 2.456 179.161 176.870 -0.274 0.000 1.100 580 L CA 1.121 55.817 54.840 -0.239 0.000 0.765 580 L CB -0.596 41.402 42.059 -0.101 0.000 0.904 580 L HN 0.199 nan 8.230 nan 0.000 0.437 581 A N -0.302 122.403 122.820 -0.191 0.000 2.239 581 A HA -0.101 4.217 4.320 -0.004 0.000 0.209 581 A C 2.175 179.656 177.584 -0.171 0.000 1.171 581 A CA 0.619 52.566 52.037 -0.150 0.000 0.768 581 A CB -0.473 18.462 19.000 -0.108 0.000 0.790 581 A HN 0.356 nan 8.150 nan 0.000 0.478 582 R N 0.087 120.439 120.500 -0.248 0.000 2.235 582 R HA -0.028 4.309 4.340 -0.004 0.000 0.213 582 R C 0.267 176.480 176.300 -0.145 0.000 1.059 582 R CA 0.796 56.790 56.100 -0.177 0.000 0.997 582 R CB 0.021 30.240 30.300 -0.135 0.000 0.884 582 R HN 0.569 nan 8.270 nan 0.000 0.462 583 D N 0.374 120.636 120.400 -0.231 0.000 2.198 583 D HA -0.001 4.637 4.640 -0.004 0.000 0.245 583 D C 1.038 177.264 176.300 -0.123 0.000 1.079 583 D CA -0.152 53.778 54.000 -0.117 0.000 0.854 583 D CB 2.242 42.992 40.800 -0.082 0.000 1.148 583 D HN -0.206 nan 8.370 nan 0.000 0.456 584 V N 5.574 125.385 119.914 -0.173 0.000 2.252 584 V HA -0.276 3.842 4.120 -0.004 0.000 0.249 584 V C 1.896 177.877 176.094 -0.189 0.000 1.056 584 V CA 1.832 63.999 62.300 -0.222 0.000 1.022 584 V CB -0.664 30.962 31.823 -0.328 0.000 0.641 584 V HN 0.648 nan 8.190 nan 0.000 0.445 585 H N 0.036 119.109 119.070 0.004 0.000 2.421 585 H HA -0.058 4.495 4.556 -0.004 0.000 0.298 585 H C 2.243 177.572 175.328 0.002 0.000 1.087 585 H CA 1.615 57.668 56.048 0.007 0.000 1.330 585 H CB -0.474 29.297 29.762 0.016 0.000 1.388 585 H HN 0.471 nan 8.280 nan 0.000 0.526 586 N N 1.030 119.772 118.700 0.070 0.000 2.188 586 N HA -0.073 4.664 4.740 -0.004 0.000 0.184 586 N C 2.045 177.563 175.510 0.015 0.000 1.018 586 N CA 0.511 53.577 53.050 0.027 0.000 0.858 586 N CB -0.154 38.308 38.487 -0.041 0.000 0.989 586 N HN 0.354 nan 8.380 nan 0.000 0.426 587 R N 0.531 121.025 120.500 -0.010 0.000 2.081 587 R HA 0.010 4.348 4.340 -0.004 0.000 0.235 587 R C 2.195 178.510 176.300 0.026 0.000 1.131 587 R CA 0.815 56.913 56.100 -0.003 0.000 0.960 587 R CB -0.401 29.883 30.300 -0.027 0.000 0.856 587 R HN 0.265 nan 8.270 nan 0.000 0.436 588 I N 0.379 120.970 120.570 0.034 0.000 2.226 588 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 588 I C 2.275 178.423 176.117 0.051 0.000 1.100 588 I CA 1.225 62.554 61.300 0.048 0.000 1.374 588 I CB -0.202 37.841 38.000 0.072 0.000 1.057 588 I HN -0.018 nan 8.210 nan 0.000 0.413 589 V N 1.054 121.001 119.914 0.056 0.000 2.307 589 V HA -0.270 3.847 4.120 -0.004 0.000 0.245 589 V C 2.280 178.405 176.094 0.053 0.000 1.045 589 V CA 1.789 64.119 62.300 0.051 0.000 1.024 589 V CB -0.409 31.445 31.823 0.052 0.000 0.651 589 V HN 0.329 nan 8.190 nan 0.000 0.449 590 I N -0.223 120.385 120.570 0.063 0.000 2.286 590 I HA -0.262 3.906 4.170 -0.004 0.000 0.248 590 I C 2.732 178.905 176.117 0.093 0.000 1.115 590 I CA 1.788 63.144 61.300 0.095 0.000 1.392 590 I CB -0.379 37.694 38.000 0.123 0.000 1.065 590 I HN 0.228 nan 8.210 nan 0.000 0.418 591 R N 1.076 121.620 120.500 0.075 0.000 2.093 591 R HA -0.075 4.263 4.340 -0.004 0.000 0.224 591 R C 2.279 178.601 176.300 0.036 0.000 1.101 591 R CA 1.300 57.437 56.100 0.061 0.000 0.979 591 R CB -0.403 29.928 30.300 0.052 0.000 0.877 591 R HN 0.365 nan 8.270 nan 0.000 0.441 592 G N 0.658 109.478 108.800 0.033 0.000 2.509 592 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.218 592 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.218 592 G C 1.175 176.084 174.900 0.015 0.000 1.124 592 G CA 0.226 45.340 45.100 0.023 0.000 0.776 592 G HN 0.253 nan 8.290 nan 0.000 0.547 593 L N 0.032 121.264 121.223 0.015 0.000 2.645 593 L HA 0.173 4.510 4.340 -0.004 0.000 0.235 593 L C 1.031 177.886 176.870 -0.025 0.000 1.150 593 L CA -0.147 54.694 54.840 0.000 0.000 0.911 593 L CB -0.503 41.560 42.059 0.006 0.000 1.077 593 L HN 0.255 nan 8.230 nan 0.000 0.438 594 N N 0.528 119.215 118.700 -0.021 0.000 2.696 594 N HA -0.220 4.517 4.740 -0.004 0.000 0.256 594 N C 0.877 176.330 175.510 -0.094 0.000 1.031 594 N CA 0.920 53.947 53.050 -0.038 0.000 0.730 594 N CB -0.541 37.928 38.487 -0.029 0.000 0.894 594 N HN 0.476 nan 8.380 nan 0.000 0.544 595 T N -3.309 111.163 114.554 -0.137 0.000 3.022 595 T HA 0.240 4.588 4.350 -0.004 0.000 0.250 595 T C 1.914 176.348 174.700 -0.442 0.000 1.060 595 T CA 0.351 62.229 62.100 -0.370 0.000 1.013 595 T CB -0.071 68.479 68.868 -0.530 0.000 0.982 595 T HN 0.334 nan 8.240 nan 0.000 0.508 596 I N 2.168 122.677 120.570 -0.103 0.000 2.151 596 I HA -0.093 4.075 4.170 -0.004 0.000 0.243 596 I C -0.671 175.438 176.117 -0.014 0.000 1.080 596 I CA 1.397 62.727 61.300 0.050 0.000 1.339 596 I CB -1.067 36.977 38.000 0.073 0.000 1.039 596 I HN 0.225 nan 8.210 nan 0.000 0.409 597 P HA -0.184 nan 4.420 nan 0.000 0.216 597 P C 1.752 179.014 177.300 -0.064 0.000 1.150 597 P CA 1.117 64.196 63.100 -0.034 0.000 0.837 597 P CB 0.030 31.712 31.700 -0.031 0.000 0.786 598 L N -1.683 119.430 121.223 -0.183 0.000 2.027 598 L HA -0.081 4.257 4.340 -0.004 0.000 0.206 598 L C 1.991 178.746 176.870 -0.192 0.000 1.074 598 L CA 1.933 56.626 54.840 -0.244 0.000 0.745 598 L CB -1.425 40.394 42.059 -0.399 0.000 0.898 598 L HN -0.173 nan 8.230 nan 0.000 0.433 599 F N -0.752 119.147 119.950 -0.086 0.000 2.171 599 F HA -0.141 4.384 4.527 -0.004 0.000 0.300 599 F C 2.527 178.264 175.800 -0.106 0.000 1.090 599 F CA 1.306 59.243 58.000 -0.105 0.000 1.293 599 F CB -1.389 37.555 39.000 -0.093 0.000 1.013 599 F HN -0.092 nan 8.300 nan 0.000 0.486 600 V N -0.194 119.781 119.914 0.101 0.000 2.427 600 V HA -0.302 3.816 4.120 -0.004 0.000 0.248 600 V C 2.692 178.788 176.094 0.003 0.000 1.051 600 V CA 2.180 64.491 62.300 0.019 0.000 1.048 600 V CB -1.413 30.427 31.823 0.028 0.000 0.666 600 V HN 0.481 nan 8.190 nan 0.000 0.456 601 Q N -0.919 118.912 119.800 0.051 0.000 2.167 601 Q HA -0.157 4.181 4.340 -0.004 0.000 0.202 601 Q C 2.039 178.095 176.000 0.094 0.000 0.970 601 Q CA 1.756 57.643 55.803 0.141 0.000 0.855 601 Q CB -0.674 28.125 28.738 0.101 0.000 0.911 601 Q HN 0.510 nan 8.270 nan 0.000 0.438 602 L N 0.297 121.506 121.223 -0.024 0.000 2.362 602 L HA 0.021 4.359 4.340 -0.004 0.000 0.219 602 L C 2.273 179.120 176.870 -0.037 0.000 1.134 602 L CA 1.010 55.824 54.840 -0.043 0.000 0.807 602 L CB -0.649 41.387 42.059 -0.039 0.000 0.927 602 L HN 0.466 nan 8.230 nan 0.000 0.447 603 L N -2.484 118.671 121.223 -0.113 0.000 2.376 603 L HA -0.181 4.156 4.340 -0.004 0.000 0.219 603 L C 1.365 178.092 176.870 -0.238 0.000 1.133 603 L CA 0.719 55.430 54.840 -0.215 0.000 0.816 603 L CB -0.440 41.419 42.059 -0.335 0.000 0.933 603 L HN 0.257 nan 8.230 nan 0.000 0.449 604 Y N -1.049 119.251 120.300 -0.000 0.000 2.470 604 Y HA 0.112 4.660 4.550 -0.004 0.000 0.284 604 Y C 1.535 177.445 175.900 0.017 0.000 1.188 604 Y CA -0.423 57.681 58.100 0.008 0.000 1.269 604 Y CB 0.298 38.769 38.460 0.018 0.000 1.094 604 Y HN -0.026 nan 8.280 nan 0.000 0.518 605 S N 1.243 117.015 115.700 0.121 0.000 2.549 605 S HA 0.076 4.544 4.470 -0.004 0.000 0.279 605 S C -1.544 173.096 174.600 0.067 0.000 1.321 605 S CA -1.284 56.972 58.200 0.094 0.000 1.054 605 S CB 0.946 64.182 63.200 0.060 0.000 0.899 605 S HN 0.070 nan 8.310 nan 0.000 0.497 606 P HA 0.076 nan 4.420 nan 0.000 0.223 606 P C -0.250 177.069 177.300 0.032 0.000 1.151 606 P CA 0.771 63.898 63.100 0.046 0.000 0.787 606 P CB -0.010 31.714 31.700 0.041 0.000 0.788 607 I N 0.514 121.102 120.570 0.030 0.000 2.436 607 I HA 0.021 4.189 4.170 -0.004 0.000 0.289 607 I C 1.869 177.995 176.117 0.014 0.000 1.083 607 I CA 0.075 61.388 61.300 0.022 0.000 1.372 607 I CB 0.627 38.640 38.000 0.022 0.000 1.408 607 I HN -0.026 nan 8.210 nan 0.000 0.516 608 E N 5.323 125.530 120.200 0.012 0.000 2.085 608 E HA -0.252 4.095 4.350 -0.004 0.000 0.194 608 E C 1.491 178.095 176.600 0.007 0.000 0.994 608 E CA 1.508 57.911 56.400 0.006 0.000 0.801 608 E CB 0.178 29.883 29.700 0.008 0.000 0.743 608 E HN 0.638 nan 8.360 nan 0.000 0.453 609 N N 0.417 119.124 118.700 0.013 0.000 2.289 609 N HA -0.119 4.619 4.740 -0.004 0.000 0.184 609 N C 1.633 177.148 175.510 0.008 0.000 1.016 609 N CA 0.737 53.797 53.050 0.017 0.000 0.872 609 N CB -0.027 38.473 38.487 0.023 0.000 0.973 609 N HN 0.292 nan 8.380 nan 0.000 0.433 610 I N 1.402 121.974 120.570 0.004 0.000 2.406 610 I HA -0.136 4.032 4.170 -0.004 0.000 0.249 610 I C 2.051 178.151 176.117 -0.027 0.000 1.122 610 I CA 0.890 62.188 61.300 -0.004 0.000 1.431 610 I CB -1.051 36.955 38.000 0.009 0.000 1.087 610 I HN 0.159 nan 8.210 nan 0.000 0.424 611 Q N 0.195 119.980 119.800 -0.025 0.000 2.084 611 Q HA -0.205 4.133 4.340 -0.004 0.000 0.202 611 Q C 2.356 178.327 176.000 -0.048 0.000 0.978 611 Q CA 1.462 57.237 55.803 -0.047 0.000 0.844 611 Q CB -0.233 28.479 28.738 -0.043 0.000 0.898 611 Q HN 0.388 nan 8.270 nan 0.000 0.426 612 R N 0.725 121.217 120.500 -0.014 0.000 2.073 612 R HA -0.154 4.183 4.340 -0.004 0.000 0.234 612 R C 2.277 178.527 176.300 -0.083 0.000 1.134 612 R CA 1.823 57.946 56.100 0.038 0.000 0.952 612 R CB -0.247 30.103 30.300 0.083 0.000 0.850 612 R HN 0.317 nan 8.270 nan 0.000 0.433 613 V N -1.736 118.100 119.914 -0.129 0.000 2.667 613 V HA 0.035 4.153 4.120 -0.004 0.000 0.252 613 V C 2.251 178.116 176.094 -0.382 0.000 1.065 613 V CA 1.443 63.576 62.300 -0.278 0.000 1.083 613 V CB -0.879 30.876 31.823 -0.114 0.000 0.692 613 V HN 0.384 nan 8.190 nan 0.000 0.468 614 A N 1.049 123.725 122.820 -0.240 0.000 1.855 614 A HA 0.115 4.432 4.320 -0.004 0.000 0.215 614 A C 2.497 179.892 177.584 -0.316 0.000 1.191 614 A CA 2.247 54.147 52.037 -0.229 0.000 0.613 614 A CB -1.133 17.810 19.000 -0.095 0.000 0.829 614 A HN 0.879 nan 8.150 nan 0.000 0.442 615 A N -0.516 122.150 122.820 -0.257 0.000 1.933 615 A HA 0.143 4.461 4.320 -0.004 0.000 0.218 615 A C 2.372 179.691 177.584 -0.441 0.000 1.175 615 A CA 1.902 53.802 52.037 -0.229 0.000 0.628 615 A CB -1.323 17.635 19.000 -0.071 0.000 0.814 615 A HN 0.704 nan 8.150 nan 0.000 0.444 616 G N -0.802 107.495 108.800 -0.838 0.000 2.421 616 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.216 616 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.216 616 G C 1.632 175.926 174.900 -1.010 0.000 1.171 616 G CA 1.186 45.319 45.100 -1.613 0.000 0.775 616 G HN 0.520 nan 8.290 nan 0.000 0.543 617 V N 0.633 120.042 119.914 -0.842 0.000 2.407 617 V HA -0.027 4.091 4.120 -0.004 0.000 0.248 617 V C 2.825 178.650 176.094 -0.447 0.000 1.055 617 V CA 1.571 63.545 62.300 -0.544 0.000 1.049 617 V CB -0.226 31.085 31.823 -0.855 0.000 0.662 617 V HN 0.401 nan 8.190 nan 0.000 0.455 618 L N -0.686 120.281 121.223 -0.427 0.000 2.141 618 L HA -0.191 4.147 4.340 -0.004 0.000 0.209 618 L C 2.717 179.492 176.870 -0.159 0.000 1.094 618 L CA 1.730 56.432 54.840 -0.231 0.000 0.763 618 L CB -0.662 41.300 42.059 -0.160 0.000 0.908 618 L HN 0.558 nan 8.230 nan 0.000 0.437 619 C N 0.037 119.218 119.300 -0.197 0.000 2.440 619 C HA -0.105 4.353 4.460 -0.004 0.000 0.278 619 C C 2.765 177.716 174.990 -0.065 0.000 1.295 619 C CA 0.652 59.609 59.018 -0.100 0.000 1.738 619 C CB -0.529 27.156 27.740 -0.091 0.000 1.987 619 C HN 0.464 nan 8.230 nan 0.000 0.492 620 E N 0.722 120.867 120.200 -0.091 0.000 2.072 620 E HA -0.094 4.253 4.350 -0.004 0.000 0.191 620 E C 2.173 178.741 176.600 -0.054 0.000 0.985 620 E CA 1.088 57.456 56.400 -0.053 0.000 0.801 620 E CB -0.541 29.129 29.700 -0.049 0.000 0.750 620 E HN 0.682 nan 8.360 nan 0.000 0.452 621 L N 0.534 121.715 121.223 -0.070 0.000 2.083 621 L HA -0.113 4.225 4.340 -0.004 0.000 0.209 621 L C 2.406 179.263 176.870 -0.022 0.000 1.083 621 L CA 1.031 55.847 54.840 -0.041 0.000 0.752 621 L CB -0.499 41.542 42.059 -0.030 0.000 0.899 621 L HN 0.036 nan 8.230 nan 0.000 0.433 622 A N 0.187 122.993 122.820 -0.023 0.000 2.216 622 A HA -0.196 4.122 4.320 -0.004 0.000 0.214 622 A C 2.201 179.787 177.584 0.003 0.000 1.160 622 A CA 1.132 53.166 52.037 -0.005 0.000 0.725 622 A CB -0.549 18.451 19.000 -0.002 0.000 0.784 622 A HN 0.660 nan 8.150 nan 0.000 0.472 623 Q N -0.226 119.572 119.800 -0.003 0.000 2.500 623 Q HA -0.072 4.266 4.340 -0.004 0.000 0.213 623 Q C -0.840 175.158 176.000 -0.003 0.000 0.974 623 Q CA 0.767 56.571 55.803 0.001 0.000 0.918 623 Q CB -0.166 28.569 28.738 -0.006 0.000 0.980 623 Q HN 0.465 nan 8.270 nan 0.000 0.505 624 D N 0.785 121.183 120.400 -0.004 0.000 2.217 624 D HA 0.187 4.824 4.640 -0.004 0.000 0.243 624 D C 0.815 177.118 176.300 0.004 0.000 1.054 624 D CA 0.362 54.360 54.000 -0.003 0.000 0.838 624 D CB 1.915 42.711 40.800 -0.007 0.000 1.162 624 D HN 0.182 nan 8.370 nan 0.000 0.472 625 K N 2.005 122.409 120.400 0.006 0.000 2.020 625 K HA -0.248 4.070 4.320 -0.004 0.000 0.212 625 K C 2.017 178.624 176.600 0.011 0.000 1.050 625 K CA 2.442 58.735 56.287 0.010 0.000 0.929 625 K CB -1.540 30.966 32.500 0.009 0.000 0.714 625 K HN 0.617 nan 8.250 nan 0.000 0.443 626 E N 0.406 120.612 120.200 0.010 0.000 2.085 626 E HA 0.077 4.425 4.350 -0.004 0.000 0.194 626 E C 2.519 179.127 176.600 0.013 0.000 0.994 626 E CA 2.076 58.483 56.400 0.012 0.000 0.801 626 E CB -1.039 28.668 29.700 0.012 0.000 0.743 626 E HN 0.927 nan 8.360 nan 0.000 0.453 627 A N 0.814 123.641 122.820 0.012 0.000 1.873 627 A HA 0.287 4.605 4.320 -0.004 0.000 0.215 627 A C 2.866 180.458 177.584 0.014 0.000 1.186 627 A CA 2.427 54.473 52.037 0.015 0.000 0.616 627 A CB -0.781 18.227 19.000 0.012 0.000 0.823 627 A HN 1.082 nan 8.150 nan 0.000 0.442 628 A N 0.011 122.838 122.820 0.011 0.000 1.978 628 A HA -0.210 4.107 4.320 -0.004 0.000 0.220 628 A C 1.897 179.489 177.584 0.013 0.000 1.170 628 A CA 1.741 53.785 52.037 0.012 0.000 0.636 628 A CB -0.531 18.478 19.000 0.015 0.000 0.810 628 A HN 0.680 nan 8.150 nan 0.000 0.448 629 E N -0.360 119.848 120.200 0.014 0.000 2.107 629 E HA -0.035 4.312 4.350 -0.004 0.000 0.191 629 E C 2.291 178.899 176.600 0.013 0.000 0.982 629 E CA 0.802 57.210 56.400 0.013 0.000 0.809 629 E CB -0.267 29.441 29.700 0.013 0.000 0.756 629 E HN 0.622 nan 8.360 nan 0.000 0.459 630 A N 1.354 124.183 122.820 0.015 0.000 1.969 630 A HA -0.118 4.199 4.320 -0.004 0.000 0.218 630 A C 2.166 179.761 177.584 0.019 0.000 1.169 630 A CA 0.804 52.851 52.037 0.017 0.000 0.635 630 A CB -0.493 18.519 19.000 0.020 0.000 0.810 630 A HN 0.108 nan 8.150 nan 0.000 0.445 631 I N -0.630 119.952 120.570 0.019 0.000 2.226 631 I HA -0.253 3.915 4.170 -0.004 0.000 0.245 631 I C 2.563 178.686 176.117 0.009 0.000 1.100 631 I CA 1.776 63.087 61.300 0.018 0.000 1.374 631 I CB -0.263 37.744 38.000 0.011 0.000 1.057 631 I HN 0.526 nan 8.210 nan 0.000 0.413 632 E N 1.365 121.569 120.200 0.007 0.000 2.051 632 E HA -0.236 4.111 4.350 -0.004 0.000 0.192 632 E C 2.224 178.829 176.600 0.008 0.000 0.991 632 E CA 1.292 57.694 56.400 0.003 0.000 0.799 632 E CB -0.067 29.636 29.700 0.004 0.000 0.748 632 E HN 0.465 nan 8.360 nan 0.000 0.449 633 A N 0.696 123.523 122.820 0.011 0.000 2.178 633 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 633 A C 1.780 179.373 177.584 0.015 0.000 1.157 633 A CA 1.416 53.461 52.037 0.013 0.000 0.689 633 A CB -0.285 18.723 19.000 0.012 0.000 0.787 633 A HN 0.222 nan 8.150 nan 0.000 0.465 634 E N -0.647 119.563 120.200 0.017 0.000 2.437 634 E HA 0.314 4.662 4.350 -0.004 0.000 0.189 634 E C 0.943 177.559 176.600 0.027 0.000 1.054 634 E CA 0.457 56.870 56.400 0.021 0.000 0.874 634 E CB -0.742 28.971 29.700 0.023 0.000 1.011 634 E HN 0.667 nan 8.360 nan 0.000 0.474 635 G N 0.052 108.866 108.800 0.023 0.000 2.198 635 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.257 635 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.257 635 G C 0.924 175.837 174.900 0.022 0.000 1.042 635 G CA 0.462 45.580 45.100 0.029 0.000 0.791 635 G HN 0.497 nan 8.290 nan 0.000 0.502 636 A N -0.909 121.910 122.820 -0.001 0.000 2.016 636 A HA 0.253 4.570 4.320 -0.004 0.000 0.217 636 A C 2.441 179.995 177.584 -0.051 0.000 1.162 636 A CA 2.338 54.356 52.037 -0.032 0.000 0.662 636 A CB -0.475 18.506 19.000 -0.032 0.000 0.812 636 A HN 0.802 nan 8.150 nan 0.000 0.450 637 T N 0.728 115.262 114.554 -0.033 0.000 2.699 637 T HA -0.151 4.196 4.350 -0.004 0.000 0.268 637 T C 2.175 176.849 174.700 -0.042 0.000 1.036 637 T CA 1.768 63.843 62.100 -0.042 0.000 1.147 637 T CB -0.433 68.418 68.868 -0.027 0.000 0.862 637 T HN 0.595 nan 8.240 nan 0.000 0.446 638 A N 2.371 125.181 122.820 -0.015 0.000 1.841 638 A HA 0.013 4.330 4.320 -0.004 0.000 0.214 638 A C 0.513 178.078 177.584 -0.032 0.000 1.195 638 A CA 1.145 53.185 52.037 0.004 0.000 0.611 638 A CB -1.540 17.494 19.000 0.057 0.000 0.835 638 A HN 0.424 nan 8.150 nan 0.000 0.443 639 P HA -0.149 nan 4.420 nan 0.000 0.218 639 P C 1.579 178.743 177.300 -0.227 0.000 1.148 639 P CA 1.012 63.943 63.100 -0.282 0.000 0.822 639 P CB -0.174 31.107 31.700 -0.699 0.000 0.784 640 L N -0.573 120.548 121.223 -0.169 0.000 2.027 640 L HA -0.121 4.217 4.340 -0.004 0.000 0.206 640 L C 2.681 179.471 176.870 -0.134 0.000 1.074 640 L CA 2.004 56.757 54.840 -0.147 0.000 0.745 640 L CB -1.640 40.347 42.059 -0.120 0.000 0.898 640 L HN -0.005 nan 8.230 nan 0.000 0.433 641 T N -1.223 113.267 114.554 -0.107 0.000 2.759 641 T HA -0.224 4.124 4.350 -0.004 0.000 0.269 641 T C 1.714 176.365 174.700 -0.083 0.000 1.042 641 T CA 1.304 63.352 62.100 -0.087 0.000 1.140 641 T CB -0.162 68.674 68.868 -0.053 0.000 0.864 641 T HN 0.164 nan 8.240 nan 0.000 0.455 642 E N 0.484 120.634 120.200 -0.084 0.000 2.409 642 E HA 0.054 4.401 4.350 -0.004 0.000 0.198 642 E C 1.591 178.012 176.600 -0.297 0.000 1.024 642 E CA 0.474 56.821 56.400 -0.089 0.000 0.861 642 E CB -0.261 29.425 29.700 -0.024 0.000 0.788 642 E HN 0.479 nan 8.360 nan 0.000 0.521 643 L N -0.614 120.448 121.223 -0.268 0.000 2.585 643 L HA 0.137 4.475 4.340 -0.004 0.000 0.226 643 L C 1.565 178.264 176.870 -0.286 0.000 1.113 643 L CA -0.075 54.582 54.840 -0.305 0.000 0.876 643 L CB 0.060 42.005 42.059 -0.191 0.000 1.072 643 L HN 0.111 nan 8.230 nan 0.000 0.468 644 L N 0.108 121.197 121.223 -0.222 0.000 2.349 644 L HA -0.201 4.137 4.340 -0.004 0.000 0.220 644 L C 1.923 178.759 176.870 -0.057 0.000 1.130 644 L CA 1.147 55.916 54.840 -0.119 0.000 0.791 644 L CB -0.511 41.504 42.059 -0.073 0.000 0.918 644 L HN 0.567 nan 8.230 nan 0.000 0.444 645 H N -3.797 115.256 119.070 -0.028 0.000 2.505 645 H HA 0.265 4.818 4.556 -0.004 0.000 0.286 645 H C 0.833 176.151 175.328 -0.017 0.000 1.072 645 H CA -0.481 55.556 56.048 -0.020 0.000 1.141 645 H CB -0.190 29.564 29.762 -0.014 0.000 1.550 645 H HN -0.012 nan 8.280 nan 0.000 0.547 646 S N 0.792 116.435 115.700 -0.095 0.000 2.560 646 S HA 0.022 4.490 4.470 -0.004 0.000 0.284 646 S C 1.358 175.965 174.600 0.011 0.000 1.327 646 S CA -0.615 57.559 58.200 -0.044 0.000 1.055 646 S CB 0.503 63.649 63.200 -0.089 0.000 0.868 646 S HN 0.554 nan 8.310 nan 0.000 0.506 647 R N 2.282 122.797 120.500 0.026 0.000 2.235 647 R HA 0.033 4.371 4.340 -0.004 0.000 0.213 647 R C 0.480 176.779 176.300 -0.002 0.000 1.059 647 R CA 0.187 56.298 56.100 0.019 0.000 0.997 647 R CB -0.739 29.575 30.300 0.023 0.000 0.884 647 R HN 0.581 nan 8.270 nan 0.000 0.462 648 N N 2.010 120.703 118.700 -0.012 0.000 2.399 648 N HA -0.034 4.704 4.740 -0.004 0.000 0.259 648 N C 0.990 176.470 175.510 -0.049 0.000 1.160 648 N CA 0.649 53.685 53.050 -0.024 0.000 0.946 648 N CB 1.126 39.602 38.487 -0.020 0.000 1.156 648 N HN 0.264 nan 8.380 nan 0.000 0.489 649 E N 3.281 123.448 120.200 -0.054 0.000 2.130 649 E HA -0.183 4.165 4.350 -0.004 0.000 0.196 649 E C 1.755 178.263 176.600 -0.153 0.000 0.998 649 E CA 1.729 58.079 56.400 -0.082 0.000 0.806 649 E CB -1.160 28.497 29.700 -0.071 0.000 0.738 649 E HN 0.769 nan 8.360 nan 0.000 0.459 650 G N 0.174 108.876 108.800 -0.165 0.000 2.433 650 G HA2 -0.157 3.800 3.960 -0.004 0.000 0.216 650 G HA3 -0.157 3.800 3.960 -0.004 0.000 0.216 650 G C 1.986 176.720 174.900 -0.277 0.000 1.186 650 G CA 1.563 46.481 45.100 -0.303 0.000 0.779 650 G HN 0.497 nan 8.290 nan 0.000 0.543 651 V N 1.652 121.517 119.914 -0.083 0.000 2.287 651 V HA -0.154 3.963 4.120 -0.004 0.000 0.248 651 V C 3.351 179.408 176.094 -0.061 0.000 1.053 651 V CA 2.134 64.420 62.300 -0.024 0.000 1.027 651 V CB -0.951 30.850 31.823 -0.037 0.000 0.646 651 V HN 0.497 nan 8.190 nan 0.000 0.447 652 A N -0.215 122.552 122.820 -0.089 0.000 1.877 652 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 652 A C 2.408 179.944 177.584 -0.079 0.000 1.186 652 A CA 2.655 54.644 52.037 -0.081 0.000 0.620 652 A CB -1.071 17.892 19.000 -0.062 0.000 0.822 652 A HN 0.516 nan 8.150 nan 0.000 0.443 653 T N -0.877 113.595 114.554 -0.137 0.000 2.643 653 T HA -0.163 4.185 4.350 -0.004 0.000 0.264 653 T C 1.809 176.476 174.700 -0.056 0.000 1.045 653 T CA 1.853 63.872 62.100 -0.136 0.000 1.155 653 T CB -0.543 68.159 68.868 -0.276 0.000 0.863 653 T HN 0.491 nan 8.240 nan 0.000 0.420 654 Y N 1.728 122.011 120.300 -0.028 0.000 2.165 654 Y HA -0.003 4.544 4.550 -0.004 0.000 0.286 654 Y C 2.806 178.666 175.900 -0.068 0.000 1.155 654 Y CA 0.163 58.233 58.100 -0.049 0.000 1.164 654 Y CB -1.371 37.030 38.460 -0.097 0.000 0.978 654 Y HN 0.216 nan 8.280 nan 0.000 0.513 655 A N 0.098 122.961 122.820 0.071 0.000 1.908 655 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 655 A C 2.523 180.067 177.584 -0.068 0.000 1.181 655 A CA 2.158 54.178 52.037 -0.028 0.000 0.627 655 A CB -1.255 17.701 19.000 -0.073 0.000 0.818 655 A HN 0.407 nan 8.150 nan 0.000 0.445 656 A N -0.213 122.568 122.820 -0.065 0.000 1.902 656 A HA 0.176 4.493 4.320 -0.004 0.000 0.217 656 A C 2.529 180.075 177.584 -0.064 0.000 1.181 656 A CA 2.095 54.040 52.037 -0.154 0.000 0.623 656 A CB -1.088 17.890 19.000 -0.037 0.000 0.818 656 A HN 1.107 nan 8.150 nan 0.000 0.443 657 A N -0.449 122.445 122.820 0.122 0.000 1.908 657 A HA -0.065 4.253 4.320 -0.004 0.000 0.218 657 A C 2.242 179.899 177.584 0.122 0.000 1.181 657 A CA 2.010 54.170 52.037 0.205 0.000 0.627 657 A CB -1.015 18.100 19.000 0.192 0.000 0.818 657 A HN 0.430 nan 8.150 nan 0.000 0.445 658 V N -0.009 119.929 119.914 0.041 0.000 2.295 658 V HA -0.253 3.864 4.120 -0.004 0.000 0.246 658 V C 2.557 178.639 176.094 -0.020 0.000 1.049 658 V CA 1.925 64.227 62.300 0.004 0.000 1.024 658 V CB -0.820 30.984 31.823 -0.033 0.000 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175.817 176.300 0.037 0.000 1.291 662 M CA 0.334 55.651 55.300 0.029 0.000 1.105 662 M CB 0.277 32.881 32.600 0.006 0.000 1.581 662 M HN -0.028 nan 8.290 nan 0.000 0.439 663 S N 0.000 115.735 115.700 0.058 0.000 2.498 663 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 663 S CA 0.000 58.236 58.200 0.060 0.000 1.107 663 S CB 0.000 63.256 63.200 0.093 0.000 0.593 663 S HN 0.000 nan 8.310 nan 0.000 0.517