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 1fze_1_B DATA FIRST_RESID 151 DATA SEQUENCE LYIDETVNSN IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS DATA SEQUENCE cNIPVVSGKE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT DATA SEQUENCE VIQNRQDGSV DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS DATA SEQUENCE QLTRMGPTEL LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG DATA SEQUENCE NALMDGASQL MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG DATA SEQUENCE GWWYNRcHAA NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM DATA SEQUENCE SMKIRPFFP 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 151 L HA 0.000 nan 4.340 nan 0.000 0.249 151 L C 0.000 176.790 176.870 -0.133 0.000 1.165 151 L CA 0.000 54.662 54.840 -0.297 0.000 0.813 151 L CB 0.000 41.805 42.059 -0.424 0.000 0.961 152 Y N 2.711 123.010 120.300 -0.001 0.000 2.812 152 Y HA 0.481 5.029 4.550 -0.003 0.000 0.354 152 Y C 0.520 176.420 175.900 -0.001 0.000 1.276 152 Y CA -1.358 56.741 58.100 -0.001 0.000 1.639 152 Y CB -0.495 37.965 38.460 -0.001 0.000 1.741 152 Y HN -0.103 nan 8.280 nan 0.000 0.479 153 I N 2.711 123.328 120.570 0.078 0.000 2.301 153 I HA 0.121 4.289 4.170 -0.003 0.000 0.292 153 I C 0.156 176.300 176.117 0.045 0.000 1.046 153 I CA -0.459 60.865 61.300 0.040 0.000 1.282 153 I CB 0.823 38.827 38.000 0.007 0.000 1.409 153 I HN 0.391 nan 8.210 nan 0.000 0.484 154 D N 6.145 126.571 120.400 0.043 0.000 2.943 154 D HA 0.029 4.668 4.640 -0.003 0.000 0.249 154 D C 1.291 177.604 176.300 0.021 0.000 1.231 154 D CA 0.044 54.064 54.000 0.033 0.000 0.979 154 D CB 0.684 41.505 40.800 0.034 0.000 1.053 154 D HN 0.582 nan 8.370 nan 0.000 0.504 155 E N 0.706 120.916 120.200 0.017 0.000 2.058 155 E HA -0.230 4.118 4.350 -0.003 0.000 0.194 155 E C 1.699 178.305 176.600 0.010 0.000 0.997 155 E CA 1.836 58.242 56.400 0.011 0.000 0.801 155 E CB 0.250 29.955 29.700 0.008 0.000 0.746 155 E HN 0.354 nan 8.360 nan 0.000 0.450 156 T N -0.621 113.940 114.554 0.010 0.000 2.668 156 T HA -0.227 4.122 4.350 -0.003 0.000 0.265 156 T C 1.459 176.164 174.700 0.008 0.000 1.041 156 T CA 1.676 63.781 62.100 0.009 0.000 1.160 156 T CB -1.170 67.704 68.868 0.009 0.000 0.857 156 T HN 0.054 nan 8.240 nan 0.000 0.455 157 V N 4.270 124.190 119.914 0.009 0.000 1.907 157 V HA 0.206 4.324 4.120 -0.003 0.000 0.245 157 V C 1.354 177.453 176.094 0.007 0.000 1.731 157 V CA 0.681 62.986 62.300 0.008 0.000 1.661 157 V CB -1.564 30.265 31.823 0.010 0.000 1.567 157 V HN 0.869 nan 8.190 nan 0.000 0.502 158 N N -0.842 117.862 118.700 0.006 0.000 1.960 158 N HA -0.044 4.695 4.740 -0.003 0.000 0.271 158 N C 0.290 175.802 175.510 0.003 0.000 1.288 158 N CA 0.462 53.515 53.050 0.004 0.000 0.759 158 N CB 0.911 39.401 38.487 0.004 0.000 1.444 158 N HN 0.309 nan 8.380 nan 0.000 0.574 159 S N -0.077 115.625 115.700 0.004 0.000 2.512 159 S HA 0.425 4.893 4.470 -0.003 0.000 0.161 159 S C -0.460 174.142 174.600 0.003 0.000 1.383 159 S CA -0.070 58.132 58.200 0.003 0.000 1.248 159 S CB -0.873 62.328 63.200 0.003 0.000 1.488 159 S HN 0.524 nan 8.310 nan 0.000 0.382 160 N N 1.045 119.747 118.700 0.004 0.000 2.297 160 N HA 0.244 4.983 4.740 -0.003 0.000 0.311 160 N C 0.955 176.467 175.510 0.003 0.000 0.755 160 N CA 0.190 53.242 53.050 0.004 0.000 0.725 160 N CB -0.431 38.059 38.487 0.005 0.000 2.195 160 N HN 0.290 nan 8.380 nan 0.000 1.138 161 I N 1.599 122.171 120.570 0.004 0.000 2.202 161 I HA -0.020 4.149 4.170 -0.003 0.000 0.242 161 I C -1.017 175.101 176.117 0.003 0.000 1.091 161 I CA 1.124 62.426 61.300 0.003 0.000 1.368 161 I CB -0.654 37.349 38.000 0.004 0.000 1.058 161 I HN 0.178 nan 8.210 nan 0.000 0.410 162 P HA -0.140 nan 4.420 nan 0.000 0.220 162 P C 1.314 178.614 177.300 0.001 0.000 1.144 162 P CA 1.445 64.546 63.100 0.002 0.000 0.800 162 P CB -0.067 31.634 31.700 0.001 0.000 0.772 163 T N -1.854 112.701 114.554 0.002 0.000 2.814 163 T HA -0.027 4.322 4.350 -0.003 0.000 0.254 163 T C 1.503 176.204 174.700 0.001 0.000 1.037 163 T CA 0.855 62.956 62.100 0.001 0.000 1.143 163 T CB -0.880 67.988 68.868 0.001 0.000 0.866 163 T HN 0.225 nan 8.240 nan 0.000 0.431 164 N N 1.096 119.797 118.700 0.002 0.000 2.585 164 N HA 0.034 4.772 4.740 -0.003 0.000 0.188 164 N C 1.586 177.098 175.510 0.002 0.000 1.102 164 N CA 0.404 53.456 53.050 0.002 0.000 0.920 164 N CB 0.046 38.534 38.487 0.003 0.000 0.963 164 N HN 0.323 nan 8.380 nan 0.000 0.447 165 L N 0.025 121.249 121.223 0.002 0.000 2.347 165 L HA 0.144 4.482 4.340 -0.003 0.000 0.196 165 L C 2.380 179.251 176.870 0.001 0.000 1.072 165 L CA 0.383 55.223 54.840 0.001 0.000 0.817 165 L CB -0.066 41.994 42.059 0.001 0.000 1.029 165 L HN -0.207 nan 8.230 nan 0.000 0.478 166 R N -0.011 120.489 120.500 0.000 0.000 2.103 166 R HA -0.199 4.140 4.340 -0.003 0.000 0.242 166 R C 2.159 178.459 176.300 -0.001 0.000 1.142 166 R CA 2.157 58.257 56.100 -0.000 0.000 0.960 166 R CB -1.188 29.111 30.300 -0.000 0.000 0.858 166 R HN 0.429 nan 8.270 nan 0.000 0.439 167 V N -0.251 119.662 119.914 -0.000 0.000 2.343 167 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 167 V C 1.829 177.923 176.094 -0.001 0.000 1.051 167 V CA 1.727 64.026 62.300 -0.001 0.000 1.036 167 V CB -0.286 31.537 31.823 -0.000 0.000 0.654 167 V HN 0.298 nan 8.190 nan 0.000 0.451 168 L N 0.213 121.436 121.223 -0.000 0.000 2.131 168 L HA -0.113 4.226 4.340 -0.003 0.000 0.210 168 L C 2.618 179.487 176.870 -0.001 0.000 1.092 168 L CA 2.247 57.087 54.840 0.000 0.000 0.759 168 L CB -0.971 41.089 42.059 0.001 0.000 0.903 168 L HN 0.328 nan 8.230 nan 0.000 0.435 169 R N -1.372 119.127 120.500 -0.001 0.000 2.075 169 R HA -0.138 4.200 4.340 -0.003 0.000 0.232 169 R C 2.541 178.839 176.300 -0.003 0.000 1.126 169 R CA 1.325 57.423 56.100 -0.002 0.000 0.963 169 R CB -0.183 30.116 30.300 -0.002 0.000 0.858 169 R HN 0.363 nan 8.270 nan 0.000 0.435 170 S N 1.161 116.859 115.700 -0.003 0.000 2.363 170 S HA -0.166 4.303 4.470 -0.003 0.000 0.218 170 S C 2.066 176.663 174.600 -0.005 0.000 1.035 170 S CA 1.593 59.790 58.200 -0.004 0.000 1.043 170 S CB -0.477 62.721 63.200 -0.004 0.000 0.986 170 S HN 0.503 nan 8.310 nan 0.000 0.423 171 I N 0.963 121.530 120.570 -0.005 0.000 2.423 171 I HA -0.083 4.085 4.170 -0.003 0.000 0.254 171 I C 2.093 178.206 176.117 -0.007 0.000 1.151 171 I CA 1.532 62.828 61.300 -0.006 0.000 1.421 171 I CB -1.332 36.664 38.000 -0.007 0.000 1.079 171 I HN 0.411 nan 8.210 nan 0.000 0.431 172 L N 1.703 122.923 121.223 -0.005 0.000 2.056 172 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 172 L C 2.605 179.472 176.870 -0.006 0.000 1.078 172 L CA 1.862 56.699 54.840 -0.005 0.000 0.749 172 L CB -0.638 41.420 42.059 -0.003 0.000 0.901 172 L HN 0.270 nan 8.230 nan 0.000 0.433 173 E N -1.133 119.064 120.200 -0.005 0.000 2.208 173 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 173 E C 1.848 178.443 176.600 -0.007 0.000 0.988 173 E CA 0.817 57.214 56.400 -0.006 0.000 0.828 173 E CB -0.281 29.416 29.700 -0.005 0.000 0.763 173 E HN 0.601 nan 8.360 nan 0.000 0.478 174 N N 1.149 119.845 118.700 -0.008 0.000 2.069 174 N HA -0.177 4.561 4.740 -0.003 0.000 0.191 174 N C 1.951 177.455 175.510 -0.011 0.000 1.031 174 N CA 0.856 53.900 53.050 -0.009 0.000 0.852 174 N CB 0.043 38.524 38.487 -0.010 0.000 1.018 174 N HN 0.122 nan 8.380 nan 0.000 0.423 175 L N 0.704 121.920 121.223 -0.011 0.000 2.072 175 L HA -0.066 4.272 4.340 -0.003 0.000 0.205 175 L C 2.851 179.714 176.870 -0.012 0.000 1.079 175 L CA 0.586 55.419 54.840 -0.012 0.000 0.752 175 L CB -0.653 41.399 42.059 -0.011 0.000 0.906 175 L HN 0.228 nan 8.230 nan 0.000 0.436 176 R N 0.908 121.402 120.500 -0.010 0.000 2.103 176 R HA -0.198 4.140 4.340 -0.003 0.000 0.242 176 R C 2.403 178.696 176.300 -0.011 0.000 1.142 176 R CA 2.250 58.344 56.100 -0.009 0.000 0.960 176 R CB -0.265 30.030 30.300 -0.008 0.000 0.858 176 R HN 0.530 nan 8.270 nan 0.000 0.439 177 S N -0.142 115.552 115.700 -0.011 0.000 2.395 177 S HA -0.056 4.412 4.470 -0.003 0.000 0.225 177 S C 1.933 176.524 174.600 -0.014 0.000 1.027 177 S CA 0.805 58.998 58.200 -0.012 0.000 0.965 177 S CB -0.134 63.059 63.200 -0.011 0.000 0.812 177 S HN 0.158 nan 8.310 nan 0.000 0.482 178 K N 1.640 122.031 120.400 -0.015 0.000 2.063 178 K HA 0.090 4.408 4.320 -0.003 0.000 0.208 178 K C 1.829 178.419 176.600 -0.018 0.000 1.048 178 K CA 1.445 57.721 56.287 -0.017 0.000 0.928 178 K CB -0.697 31.793 32.500 -0.017 0.000 0.713 178 K HN 0.510 nan 8.250 nan 0.000 0.442 179 I N 0.562 121.122 120.570 -0.016 0.000 2.090 179 I HA -0.341 3.828 4.170 -0.003 0.000 0.236 179 I C 2.186 178.292 176.117 -0.017 0.000 1.064 179 I CA 1.519 62.809 61.300 -0.016 0.000 1.324 179 I CB -0.358 37.634 38.000 -0.014 0.000 1.044 179 I HN 0.275 nan 8.210 nan 0.000 0.399 180 Q N 0.487 120.277 119.800 -0.016 0.000 2.439 180 Q HA -0.227 4.111 4.340 -0.003 0.000 0.211 180 Q C 2.052 178.040 176.000 -0.020 0.000 0.978 180 Q CA 0.884 56.677 55.803 -0.017 0.000 0.897 180 Q CB -0.127 28.601 28.738 -0.016 0.000 0.956 180 Q HN 0.457 nan 8.270 nan 0.000 0.483 181 K N 1.214 121.602 120.400 -0.020 0.000 2.044 181 K HA -0.091 4.227 4.320 -0.003 0.000 0.204 181 K C 1.903 178.488 176.600 -0.025 0.000 1.049 181 K CA 0.631 56.905 56.287 -0.022 0.000 0.945 181 K CB 0.031 32.518 32.500 -0.021 0.000 0.724 181 K HN 0.180 nan 8.250 nan 0.000 0.440 182 L N 1.079 122.288 121.223 -0.024 0.000 2.131 182 L HA -0.120 4.218 4.340 -0.003 0.000 0.210 182 L C 2.545 179.399 176.870 -0.027 0.000 1.092 182 L CA 1.275 56.099 54.840 -0.026 0.000 0.759 182 L CB -0.483 41.561 42.059 -0.025 0.000 0.903 182 L HN 0.377 nan 8.230 nan 0.000 0.435 183 E N 0.295 120.480 120.200 -0.025 0.000 2.209 183 E HA -0.236 4.112 4.350 -0.003 0.000 0.196 183 E C 2.192 178.773 176.600 -0.031 0.000 0.993 183 E CA 1.481 57.865 56.400 -0.025 0.000 0.819 183 E CB 0.160 29.847 29.700 -0.022 0.000 0.745 183 E HN 0.572 nan 8.360 nan 0.000 0.477 184 S N -0.137 115.543 115.700 -0.034 0.000 2.412 184 S HA -0.072 4.396 4.470 -0.003 0.000 0.223 184 S C 1.559 176.127 174.600 -0.053 0.000 1.048 184 S CA 0.710 58.884 58.200 -0.043 0.000 0.954 184 S CB -0.160 63.016 63.200 -0.040 0.000 0.840 184 S HN 0.111 nan 8.310 nan 0.000 0.503 185 D N 1.928 122.300 120.400 -0.045 0.000 2.158 185 D HA -0.083 4.555 4.640 -0.003 0.000 0.197 185 D C 2.033 178.303 176.300 -0.049 0.000 0.995 185 D CA 1.208 55.181 54.000 -0.046 0.000 0.846 185 D CB -0.628 40.153 40.800 -0.033 0.000 0.941 185 D HN 0.334 nan 8.370 nan 0.000 0.456 186 V N 0.322 120.212 119.914 -0.041 0.000 2.307 186 V HA -0.213 3.906 4.120 -0.003 0.000 0.245 186 V C 2.443 178.508 176.094 -0.049 0.000 1.045 186 V CA 1.760 64.038 62.300 -0.035 0.000 1.024 186 V CB -0.609 31.197 31.823 -0.028 0.000 0.651 186 V HN 0.153 nan 8.190 nan 0.000 0.449 187 S N 0.161 115.826 115.700 -0.058 0.000 2.383 187 S HA -0.180 4.289 4.470 -0.003 0.000 0.229 187 S C 2.182 176.713 174.600 -0.114 0.000 1.030 187 S CA 1.416 59.575 58.200 -0.069 0.000 1.002 187 S CB -0.473 62.690 63.200 -0.062 0.000 0.829 187 S HN 0.653 nan 8.310 nan 0.000 0.467 188 A N 1.201 123.930 122.820 -0.152 0.000 1.873 188 A HA -0.156 4.163 4.320 -0.003 0.000 0.215 188 A C 2.126 179.485 177.584 -0.375 0.000 1.186 188 A CA 1.814 53.677 52.037 -0.291 0.000 0.616 188 A CB -0.760 18.075 19.000 -0.274 0.000 0.823 188 A HN 0.423 nan 8.150 nan 0.000 0.442 189 Q N -0.938 118.765 119.800 -0.161 0.000 2.124 189 Q HA -0.103 4.235 4.340 -0.003 0.000 0.202 189 Q C 1.966 177.978 176.000 0.019 0.000 0.977 189 Q CA 1.714 57.523 55.803 0.009 0.000 0.850 189 Q CB -0.365 28.407 28.738 0.056 0.000 0.901 189 Q HN 0.503 nan 8.270 nan 0.000 0.429 190 M N 0.184 119.766 119.600 -0.029 0.000 2.202 190 M HA -0.142 4.336 4.480 -0.003 0.000 0.262 190 M C 1.760 178.051 176.300 -0.014 0.000 1.063 190 M CA 1.444 56.736 55.300 -0.013 0.000 1.097 190 M CB -0.710 31.874 32.600 -0.027 0.000 1.382 190 M HN 0.265 nan 8.290 nan 0.000 0.413 191 E N -0.535 119.622 120.200 -0.071 0.000 2.047 191 E HA -0.162 4.186 4.350 -0.003 0.000 0.191 191 E C 1.989 178.605 176.600 0.028 0.000 0.987 191 E CA 1.239 57.597 56.400 -0.069 0.000 0.799 191 E CB -0.347 29.250 29.700 -0.170 0.000 0.752 191 E HN 0.452 nan 8.360 nan 0.000 0.449 192 Y N 0.438 120.731 120.300 -0.011 0.000 2.193 192 Y HA -0.225 4.322 4.550 -0.004 0.000 0.285 192 Y C 2.613 178.507 175.900 -0.009 0.000 1.166 192 Y CA 0.506 58.599 58.100 -0.011 0.000 1.181 192 Y CB -0.991 37.460 38.460 -0.014 0.000 0.976 192 Y HN 0.135 nan 8.280 nan 0.000 0.520 193 C N -0.349 119.047 119.300 0.160 0.000 2.491 193 C HA -0.047 4.412 4.460 -0.003 0.000 0.277 193 C C 2.533 177.555 174.990 0.055 0.000 1.455 193 C CA -0.052 59.016 59.018 0.084 0.000 1.758 193 C CB -1.210 26.566 27.740 0.060 0.000 1.745 193 C HN 0.433 nan 8.230 nan 0.000 0.558 194 R N 1.109 121.642 120.500 0.054 0.000 2.120 194 R HA -0.086 4.252 4.340 -0.003 0.000 0.234 194 R C 0.949 177.268 176.300 0.033 0.000 1.123 194 R CA 1.426 57.547 56.100 0.034 0.000 0.975 194 R CB -0.409 29.908 30.300 0.029 0.000 0.866 194 R HN 0.670 nan 8.270 nan 0.000 0.446 195 T N 0.025 114.605 114.554 0.043 0.000 2.807 195 T HA 0.464 4.813 4.350 -0.003 0.000 0.279 195 T C -2.311 172.404 174.700 0.025 0.000 0.993 195 T CA -1.946 60.173 62.100 0.030 0.000 0.970 195 T CB 2.538 71.424 68.868 0.030 0.000 0.950 195 T HN -0.075 nan 8.240 nan 0.000 0.441 196 P HA 0.386 nan 4.420 nan 0.000 0.278 196 P C 0.034 177.334 177.300 -0.001 0.000 1.258 196 P CA -0.614 62.491 63.100 0.008 0.000 0.811 196 P CB 0.601 32.306 31.700 0.008 0.000 1.063 197 C N -0.432 118.864 119.300 -0.006 0.000 2.459 197 C HA 0.850 5.308 4.460 -0.003 0.000 0.374 197 C C 0.536 175.521 174.990 -0.009 0.000 1.241 197 C CA -0.214 58.795 59.018 -0.014 0.000 2.352 197 C CB 0.076 27.805 27.740 -0.019 0.000 2.490 197 C HN 0.737 nan 8.230 nan 0.000 0.583 198 T N -0.360 114.187 114.554 -0.012 0.000 2.896 198 T HA 0.818 5.166 4.350 -0.003 0.000 0.297 198 T C -0.519 174.173 174.700 -0.013 0.000 1.108 198 T CA -0.364 61.730 62.100 -0.010 0.000 1.004 198 T CB 1.110 69.973 68.868 -0.008 0.000 1.159 198 T HN 1.919 nan 8.240 nan 0.000 0.499 199 V N -2.138 117.769 119.914 -0.011 0.000 3.181 199 V HA 0.934 5.053 4.120 -0.003 0.000 0.308 199 V C -0.771 175.316 176.094 -0.011 0.000 1.214 199 V CA -1.090 61.202 62.300 -0.014 0.000 1.053 199 V CB 1.930 33.746 31.823 -0.013 0.000 1.069 199 V HN 1.045 nan 8.190 nan 0.000 0.441 200 S N 0.332 116.025 115.700 -0.013 0.000 2.383 200 S HA 0.404 4.872 4.470 -0.003 0.000 0.196 200 S C -0.651 173.946 174.600 -0.004 0.000 1.364 200 S CA -0.382 57.814 58.200 -0.008 0.000 1.212 200 S CB 0.696 63.892 63.200 -0.007 0.000 1.171 200 S HN 0.922 nan 8.310 nan 0.000 0.456 201 c N 3.666 122.264 118.600 -0.003 0.000 2.203 201 c HA 0.432 5.001 4.570 -0.003 0.000 0.325 201 c C 0.492 174.583 174.090 0.002 0.000 1.156 201 c CA -1.594 54.738 56.329 0.004 0.000 1.597 201 c CB -1.180 41.329 42.510 -0.001 0.000 2.148 201 c HN 0.650 nan 8.230 nan 0.000 0.472 202 N N 2.518 121.226 118.700 0.014 0.000 2.470 202 N HA 0.258 4.996 4.740 -0.003 0.000 0.268 202 N C -0.254 175.236 175.510 -0.034 0.000 1.136 202 N CA -0.206 52.842 53.050 -0.003 0.000 0.961 202 N CB 0.731 39.223 38.487 0.008 0.000 1.067 202 N HN 0.478 nan 8.380 nan 0.000 0.468 203 I N 3.488 124.030 120.570 -0.047 0.000 2.598 203 I HA 0.095 4.263 4.170 -0.003 0.000 0.284 203 I C -1.610 174.444 176.117 -0.104 0.000 1.140 203 I CA -1.279 59.976 61.300 -0.075 0.000 1.420 203 I CB -0.413 37.559 38.000 -0.046 0.000 1.387 203 I HN 0.310 nan 8.210 nan 0.000 0.553 204 P HA 0.080 nan 4.420 nan 0.000 0.268 204 P C 1.012 178.266 177.300 -0.076 0.000 1.205 204 P CA -0.328 62.663 63.100 -0.181 0.000 0.771 204 P CB 0.703 32.198 31.700 -0.341 0.000 0.858 205 V N 2.679 122.557 119.914 -0.059 0.000 2.287 205 V HA -0.152 3.966 4.120 -0.003 0.000 0.248 205 V C 1.419 177.510 176.094 -0.005 0.000 1.053 205 V CA 1.421 63.703 62.300 -0.030 0.000 1.027 205 V CB -0.345 31.459 31.823 -0.031 0.000 0.646 205 V HN 0.428 nan 8.190 nan 0.000 0.447 206 V N 0.281 120.206 119.914 0.019 0.000 2.740 206 V HA 0.398 4.516 4.120 -0.003 0.000 0.303 206 V C 0.090 176.227 176.094 0.072 0.000 1.054 206 V CA 1.050 63.376 62.300 0.042 0.000 1.106 206 V CB 1.361 33.220 31.823 0.061 0.000 0.957 206 V HN 0.508 nan 8.190 nan 0.000 0.486 207 S N 3.374 119.087 115.700 0.021 0.000 2.588 207 S HA 0.907 5.376 4.470 -0.003 0.000 0.269 207 S C -0.458 174.118 174.600 -0.039 0.000 1.157 207 S CA 0.106 58.307 58.200 0.003 0.000 0.824 207 S CB 1.643 64.841 63.200 -0.003 0.000 1.126 207 S HN 1.512 nan 8.310 nan 0.000 0.464 208 G N 1.234 109.995 108.800 -0.066 0.000 2.706 208 G HA2 0.392 4.351 3.960 -0.003 0.000 0.307 208 G HA3 0.392 4.351 3.960 -0.003 0.000 0.307 208 G C -0.431 174.418 174.900 -0.084 0.000 1.307 208 G CA -0.598 44.459 45.100 -0.073 0.000 0.790 208 G HN 0.638 nan 8.290 nan 0.000 0.503 209 K N -0.177 120.180 120.400 -0.072 0.000 2.209 209 K HA 0.070 4.388 4.320 -0.003 0.000 0.204 209 K C 0.223 176.764 176.600 -0.100 0.000 1.048 209 K CA 1.874 58.120 56.287 -0.068 0.000 0.940 209 K CB -0.020 32.458 32.500 -0.037 0.000 0.729 209 K HN 0.606 nan 8.250 nan 0.000 0.451 210 E N -3.342 116.790 120.200 -0.114 0.000 2.421 210 E HA 0.087 4.436 4.350 -0.003 0.000 0.278 210 E C 0.238 176.743 176.600 -0.159 0.000 1.141 210 E CA -0.638 55.682 56.400 -0.133 0.000 0.880 210 E CB -0.341 29.302 29.700 -0.094 0.000 1.381 210 E HN -0.141 nan 8.360 nan 0.000 0.436 211 c N -0.109 118.389 118.600 -0.171 0.000 2.392 211 c HA -0.197 4.371 4.570 -0.003 0.000 0.276 211 c C 2.279 176.219 174.090 -0.250 0.000 1.212 211 c CA 1.751 57.938 56.329 -0.237 0.000 1.791 211 c CB -1.020 41.383 42.510 -0.178 0.000 2.063 211 c HN 0.896 nan 8.230 nan 0.000 0.481 212 E N 1.415 121.482 120.200 -0.223 0.000 2.005 212 E HA -0.234 4.115 4.350 -0.003 0.000 0.198 212 E C 2.008 178.507 176.600 -0.169 0.000 1.010 212 E CA 2.039 58.301 56.400 -0.230 0.000 0.825 212 E CB -0.593 28.965 29.700 -0.237 0.000 0.769 212 E HN 0.646 nan 8.360 nan 0.000 0.456 213 E N -0.234 119.891 120.200 -0.125 0.000 2.147 213 E HA -0.234 4.114 4.350 -0.003 0.000 0.199 213 E C 2.183 178.712 176.600 -0.118 0.000 1.005 213 E CA 1.775 58.121 56.400 -0.090 0.000 0.810 213 E CB -0.288 29.370 29.700 -0.070 0.000 0.736 213 E HN 0.430 nan 8.360 nan 0.000 0.460 214 I N 0.583 121.050 120.570 -0.172 0.000 2.142 214 I HA -0.274 3.895 4.170 -0.003 0.000 0.240 214 I C 2.644 178.636 176.117 -0.208 0.000 1.078 214 I CA 1.095 62.265 61.300 -0.216 0.000 1.343 214 I CB -0.296 37.479 38.000 -0.375 0.000 1.046 214 I HN 0.290 nan 8.210 nan 0.000 0.405 215 I N 0.842 121.276 120.570 -0.228 0.000 2.286 215 I HA -0.288 3.881 4.170 -0.003 0.000 0.248 215 I C 2.735 178.782 176.117 -0.116 0.000 1.115 215 I CA 1.402 62.596 61.300 -0.176 0.000 1.392 215 I CB -0.181 37.711 38.000 -0.181 0.000 1.065 215 I HN 0.156 nan 8.210 nan 0.000 0.418 216 R N 0.646 121.082 120.500 -0.108 0.000 2.115 216 R HA -0.129 4.209 4.340 -0.003 0.000 0.230 216 R C 1.722 177.986 176.300 -0.061 0.000 1.111 216 R CA 1.019 57.076 56.100 -0.071 0.000 0.976 216 R CB -0.276 29.992 30.300 -0.054 0.000 0.870 216 R HN 0.375 nan 8.270 nan 0.000 0.445 217 K N -0.307 120.051 120.400 -0.071 0.000 2.505 217 K HA 0.059 4.378 4.320 -0.003 0.000 0.192 217 K C 0.642 177.214 176.600 -0.047 0.000 1.025 217 K CA 0.500 56.754 56.287 -0.055 0.000 1.086 217 K CB 0.729 33.195 32.500 -0.056 0.000 0.840 217 K HN 0.406 nan 8.250 nan 0.000 0.514 218 G N 0.740 109.508 108.800 -0.053 0.000 2.163 218 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.213 218 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.213 218 G C 0.314 175.196 174.900 -0.030 0.000 0.991 218 G CA -0.380 44.698 45.100 -0.037 0.000 0.653 218 G HN 0.400 nan 8.290 nan 0.000 0.518 219 G N 0.201 108.959 108.800 -0.069 0.000 2.494 219 G HA2 0.488 4.446 3.960 -0.003 0.000 0.297 219 G HA3 0.488 4.446 3.960 -0.003 0.000 0.297 219 G C 0.684 175.553 174.900 -0.052 0.000 0.971 219 G CA 0.570 45.628 45.100 -0.071 0.000 1.378 219 G HN 0.524 nan 8.290 nan 0.000 0.456 220 E N 1.096 121.309 120.200 0.020 0.000 2.140 220 E HA -0.027 4.321 4.350 -0.003 0.000 0.191 220 E C 1.386 178.017 176.600 0.051 0.000 0.973 220 E CA 0.742 57.152 56.400 0.017 0.000 0.829 220 E CB 0.224 29.931 29.700 0.013 0.000 0.781 220 E HN 0.591 nan 8.360 nan 0.000 0.466 221 T N -0.652 113.960 114.554 0.096 0.000 2.909 221 T HA 0.377 4.725 4.350 -0.003 0.000 0.286 221 T C 0.180 174.986 174.700 0.176 0.000 1.002 221 T CA -0.854 61.315 62.100 0.115 0.000 1.074 221 T CB 1.848 70.764 68.868 0.080 0.000 0.984 221 T HN -0.261 nan 8.240 nan 0.000 0.495 222 S N 2.797 118.591 115.700 0.156 0.000 2.481 222 S HA 0.440 4.908 4.470 -0.003 0.000 0.276 222 S C 0.145 174.769 174.600 0.039 0.000 1.247 222 S CA -0.642 57.646 58.200 0.148 0.000 1.053 222 S CB -0.298 63.055 63.200 0.255 0.000 0.925 222 S HN 0.915 nan 8.310 nan 0.000 0.491 223 E N 2.139 122.140 120.200 -0.332 0.000 2.368 223 E HA 0.224 4.573 4.350 -0.003 0.000 0.267 223 E C -1.081 175.071 176.600 -0.748 0.000 1.216 223 E CA -1.016 55.037 56.400 -0.579 0.000 0.891 223 E CB 0.569 30.203 29.700 -0.109 0.000 1.524 223 E HN 0.440 nan 8.360 nan 0.000 0.445 224 M N 1.563 120.911 119.600 -0.419 0.000 2.228 224 M HA 0.304 4.782 4.480 -0.003 0.000 0.351 224 M C -1.711 174.431 176.300 -0.263 0.000 1.233 224 M CA 0.202 55.387 55.300 -0.192 0.000 1.129 224 M CB 0.013 32.594 32.600 -0.033 0.000 1.604 224 M HN 0.616 nan 8.290 nan 0.000 0.457 225 Y N 3.267 123.487 120.300 -0.132 0.000 2.576 225 Y HA 0.542 5.090 4.550 -0.003 0.000 0.346 225 Y C -0.945 174.893 175.900 -0.103 0.000 1.018 225 Y CA -0.910 57.122 58.100 -0.113 0.000 1.050 225 Y CB 1.732 40.115 38.460 -0.127 0.000 1.280 225 Y HN 0.627 nan 8.280 nan 0.000 0.474 226 L N 4.399 125.660 121.223 0.065 0.000 2.307 226 L HA 0.721 5.059 4.340 -0.003 0.000 0.284 226 L C -0.714 176.112 176.870 -0.073 0.000 1.023 226 L CA -0.606 54.219 54.840 -0.024 0.000 0.810 226 L CB 0.721 42.767 42.059 -0.022 0.000 1.231 226 L HN 0.557 nan 8.230 nan 0.000 0.423 227 I N 1.153 121.600 120.570 -0.206 0.000 3.145 227 I HA 0.655 4.824 4.170 -0.003 0.000 0.313 227 I C -1.230 174.704 176.117 -0.304 0.000 1.122 227 I CA -0.772 60.373 61.300 -0.258 0.000 0.987 227 I CB 2.203 40.002 38.000 -0.335 0.000 1.236 227 I HN 0.717 nan 8.210 nan 0.000 0.453 228 Q N 3.037 122.717 119.800 -0.199 0.000 2.709 228 Q HA 0.383 4.721 4.340 -0.003 0.000 0.232 228 Q C -2.486 173.479 176.000 -0.057 0.000 0.856 228 Q CA -1.445 54.294 55.803 -0.107 0.000 0.788 228 Q CB 2.486 31.200 28.738 -0.041 0.000 1.386 228 Q HN 0.481 nan 8.270 nan 0.000 0.453 229 P HA -0.144 nan 4.420 nan 0.000 0.217 229 P C -0.488 176.826 177.300 0.023 0.000 1.148 229 P CA 1.560 64.669 63.100 0.015 0.000 0.828 229 P CB 0.259 32.007 31.700 0.081 0.000 0.783 230 D N -5.154 115.266 120.400 0.033 0.000 2.725 230 D HA 0.083 4.722 4.640 -0.003 0.000 0.292 230 D C 0.394 176.711 176.300 0.029 0.000 1.288 230 D CA -0.521 53.495 54.000 0.028 0.000 0.784 230 D CB 0.060 40.879 40.800 0.032 0.000 1.308 230 D HN -0.366 nan 8.370 nan 0.000 0.429 231 S N -0.201 115.513 115.700 0.023 0.000 2.400 231 S HA -0.123 4.345 4.470 -0.003 0.000 0.232 231 S C 1.742 176.359 174.600 0.028 0.000 1.025 231 S CA 1.780 59.993 58.200 0.021 0.000 0.993 231 S CB -0.280 62.930 63.200 0.016 0.000 0.808 231 S HN 0.519 nan 8.310 nan 0.000 0.478 232 S N 1.055 116.774 115.700 0.033 0.000 2.338 232 S HA -0.034 4.434 4.470 -0.003 0.000 0.218 232 S C 1.097 175.725 174.600 0.046 0.000 1.032 232 S CA 0.924 59.146 58.200 0.036 0.000 0.999 232 S CB -0.633 62.588 63.200 0.035 0.000 0.905 232 S HN 0.566 nan 8.310 nan 0.000 0.439 233 V N 2.025 121.975 119.914 0.061 0.000 2.673 233 V HA 0.251 4.370 4.120 -0.003 0.000 0.303 233 V C 0.057 176.208 176.094 0.096 0.000 1.046 233 V CA -0.681 61.671 62.300 0.086 0.000 1.126 233 V CB 0.076 31.981 31.823 0.137 0.000 0.934 233 V HN 0.289 nan 8.190 nan 0.000 0.487 234 K N 5.481 125.939 120.400 0.096 0.000 2.350 234 K HA 0.354 4.672 4.320 -0.003 0.000 0.279 234 K C -2.398 174.298 176.600 0.160 0.000 1.027 234 K CA -1.510 54.833 56.287 0.093 0.000 0.969 234 K CB 0.560 33.102 32.500 0.069 0.000 0.954 234 K HN 0.629 nan 8.250 nan 0.000 0.474 235 P HA -0.047 nan 4.420 nan 0.000 0.264 235 P C -1.528 175.865 177.300 0.155 0.000 1.193 235 P CA 0.389 63.536 63.100 0.080 0.000 0.763 235 P CB 0.054 31.765 31.700 0.019 0.000 0.810 236 Y N 0.259 120.556 120.300 -0.004 0.000 2.499 236 Y HA 0.616 5.164 4.550 -0.003 0.000 0.347 236 Y C 0.065 175.958 175.900 -0.011 0.000 0.987 236 Y CA -1.732 56.361 58.100 -0.012 0.000 1.044 236 Y CB 1.348 39.797 38.460 -0.018 0.000 1.245 236 Y HN 0.126 nan 8.280 nan 0.000 0.461 237 R N 2.068 122.645 120.500 0.128 0.000 2.543 237 R HA 0.618 4.957 4.340 -0.003 0.000 0.277 237 R C -1.121 175.218 176.300 0.065 0.000 1.074 237 R CA -0.440 55.684 56.100 0.040 0.000 1.076 237 R CB 1.013 31.318 30.300 0.008 0.000 0.993 237 R HN 0.629 nan 8.270 nan 0.000 0.459 238 V N 2.236 122.172 119.914 0.037 0.000 3.178 238 V HA 0.168 4.287 4.120 -0.003 0.000 0.302 238 V C -1.546 174.640 176.094 0.154 0.000 1.262 238 V CA -1.007 61.354 62.300 0.101 0.000 1.030 238 V CB 2.061 33.946 31.823 0.102 0.000 1.074 238 V HN 0.623 nan 8.190 nan 0.000 0.438 239 Y N 1.783 122.185 120.300 0.169 0.000 2.335 239 Y HA 0.571 5.120 4.550 -0.002 0.000 0.339 239 Y C -0.010 176.028 175.900 0.230 0.000 0.987 239 Y CA -0.390 57.838 58.100 0.214 0.000 1.140 239 Y CB 1.060 39.676 38.460 0.259 0.000 1.173 239 Y HN 0.708 nan 8.280 nan 0.000 0.486 240 c N 5.247 123.828 118.600 -0.032 0.000 2.330 240 c HA 0.251 4.820 4.570 -0.003 0.000 0.344 240 c C -0.194 173.958 174.090 0.104 0.000 1.273 240 c CA -0.683 55.671 56.329 0.041 0.000 1.879 240 c CB 0.163 42.559 42.510 -0.189 0.000 2.376 240 c HN 0.800 nan 8.230 nan 0.000 0.534 241 D N 3.445 124.004 120.400 0.265 0.000 2.454 241 D HA 0.300 4.939 4.640 -0.003 0.000 0.225 241 D C 0.530 176.979 176.300 0.249 0.000 1.081 241 D CA -0.333 53.861 54.000 0.323 0.000 0.864 241 D CB 0.567 41.586 40.800 0.365 0.000 1.040 241 D HN 0.312 nan 8.370 nan 0.000 0.517 242 M N 2.538 122.226 119.600 0.147 0.000 2.530 242 M HA 0.190 4.668 4.480 -0.003 0.000 0.231 242 M C 0.040 176.405 176.300 0.109 0.000 1.180 242 M CA 0.057 55.402 55.300 0.074 0.000 0.985 242 M CB -0.918 31.689 32.600 0.013 0.000 1.623 242 M HN 0.257 nan 8.290 nan 0.000 0.475 243 N N 0.100 118.905 118.700 0.174 0.000 2.994 243 N HA 0.148 4.887 4.740 -0.003 0.000 0.216 243 N C 1.072 176.692 175.510 0.183 0.000 1.166 243 N CA 0.956 54.092 53.050 0.144 0.000 1.155 243 N CB -0.477 38.078 38.487 0.112 0.000 1.489 243 N HN 0.031 nan 8.380 nan 0.000 0.556 244 T N 1.754 116.402 114.554 0.157 0.000 1.657 244 T HA -0.291 4.057 4.350 -0.003 0.000 0.101 244 T C 1.192 175.996 174.700 0.174 0.000 1.940 244 T CA 2.037 64.194 62.100 0.095 0.000 0.846 244 T CB -0.913 67.903 68.868 -0.088 0.000 0.814 244 T HN 0.268 nan 8.240 nan 0.000 0.385 245 E N 1.039 121.461 120.200 0.371 0.000 2.013 245 E HA 0.035 4.384 4.350 -0.003 0.000 0.194 245 E C 2.219 178.994 176.600 0.292 0.000 0.973 245 E CA 1.164 57.791 56.400 0.379 0.000 0.842 245 E CB -0.423 29.642 29.700 0.608 0.000 0.801 245 E HN 0.626 nan 8.360 nan 0.000 0.476 246 N N -1.503 117.369 118.700 0.287 0.000 2.460 246 N HA 0.104 4.842 4.740 -0.003 0.000 0.193 246 N C 0.963 176.457 175.510 -0.027 0.000 1.080 246 N CA 0.499 53.573 53.050 0.040 0.000 0.869 246 N CB 1.640 40.081 38.487 -0.078 0.000 1.201 246 N HN 0.299 nan 8.380 nan 0.000 0.457 247 G N 0.137 108.874 108.800 -0.106 0.000 2.296 247 G HA2 -0.174 3.785 3.960 -0.003 0.000 0.188 247 G HA3 -0.174 3.785 3.960 -0.003 0.000 0.188 247 G C 0.701 175.412 174.900 -0.314 0.000 1.000 247 G CA -0.177 44.875 45.100 -0.080 0.000 0.672 247 G HN 0.349 nan 8.290 nan 0.000 0.483 248 G N 0.454 108.866 108.800 -0.647 0.000 3.340 248 G HA2 0.329 4.288 3.960 -0.003 0.000 0.240 248 G HA3 0.329 4.288 3.960 -0.003 0.000 0.240 248 G C 0.281 174.847 174.900 -0.557 0.000 1.327 248 G CA -0.416 44.350 45.100 -0.557 0.000 1.170 248 G HN 0.409 nan 8.290 nan 0.000 0.520 249 W N 0.922 122.197 121.300 -0.042 0.000 2.481 249 W HA 0.345 5.005 4.660 -0.002 0.000 0.320 249 W C 0.138 176.669 176.519 0.021 0.000 1.209 249 W CA -0.829 56.512 57.345 -0.007 0.000 1.400 249 W CB 0.667 30.133 29.460 0.011 0.000 1.361 249 W HN -0.152 nan 8.180 nan 0.000 0.456 250 T N 3.593 118.311 114.554 0.274 0.000 2.747 250 T HA 0.168 4.516 4.350 -0.003 0.000 0.301 250 T C 0.195 175.037 174.700 0.237 0.000 0.952 250 T CA -0.575 61.644 62.100 0.199 0.000 0.983 250 T CB 0.298 69.236 68.868 0.118 0.000 0.930 250 T HN 0.028 nan 8.240 nan 0.000 0.494 251 V N 5.618 125.689 119.914 0.261 0.000 2.450 251 V HA 0.036 4.154 4.120 -0.003 0.000 0.281 251 V C 1.164 177.310 176.094 0.086 0.000 1.019 251 V CA 0.178 62.580 62.300 0.170 0.000 1.062 251 V CB 0.116 32.062 31.823 0.204 0.000 0.979 251 V HN 0.781 nan 8.190 nan 0.000 0.477 252 I N 2.945 123.509 120.570 -0.010 0.000 3.035 252 I HA 0.134 4.302 4.170 -0.003 0.000 0.271 252 I C 0.889 176.816 176.117 -0.316 0.000 1.190 252 I CA 1.046 62.274 61.300 -0.120 0.000 1.472 252 I CB 0.085 38.071 38.000 -0.024 0.000 1.116 252 I HN 0.684 nan 8.210 nan 0.000 0.443 253 Q N 0.666 120.328 119.800 -0.229 0.000 2.426 253 Q HA 0.318 4.657 4.340 -0.003 0.000 0.278 253 Q C -1.860 174.025 176.000 -0.192 0.000 1.007 253 Q CA -0.544 55.187 55.803 -0.119 0.000 0.850 253 Q CB 2.111 31.067 28.738 0.362 0.000 1.427 253 Q HN 0.145 nan 8.270 nan 0.000 0.391 254 N N 1.490 120.082 118.700 -0.180 0.000 2.493 254 N HA 0.414 5.152 4.740 -0.003 0.000 0.279 254 N C -1.891 173.585 175.510 -0.058 0.000 1.082 254 N CA -0.333 52.631 53.050 -0.143 0.000 0.963 254 N CB 1.174 39.532 38.487 -0.215 0.000 1.627 254 N HN 0.433 nan 8.380 nan 0.000 0.499 255 R N 2.007 122.454 120.500 -0.087 0.000 2.670 255 R HA 0.458 4.796 4.340 -0.003 0.000 0.289 255 R C 0.113 176.391 176.300 -0.037 0.000 0.965 255 R CA -0.415 55.636 56.100 -0.083 0.000 0.899 255 R CB 1.530 31.769 30.300 -0.103 0.000 1.173 255 R HN 0.910 nan 8.270 nan 0.000 0.456 256 Q N -0.424 119.352 119.800 -0.041 0.000 1.897 256 Q HA 0.043 4.381 4.340 -0.003 0.000 0.200 256 Q C -0.455 175.495 176.000 -0.084 0.000 0.677 256 Q CA 0.182 55.956 55.803 -0.048 0.000 0.808 256 Q CB 0.524 29.222 28.738 -0.066 0.000 1.229 256 Q HN 0.496 nan 8.270 nan 0.000 0.421 257 D N -0.337 119.907 120.400 -0.260 0.000 2.410 257 D HA 0.205 4.843 4.640 -0.003 0.000 0.275 257 D C 1.048 176.932 176.300 -0.692 0.000 1.152 257 D CA 0.631 54.461 54.000 -0.283 0.000 0.825 257 D CB 0.497 41.269 40.800 -0.047 0.000 1.312 257 D HN 0.420 nan 8.370 nan 0.000 0.532 258 G N 0.889 109.139 108.800 -0.917 0.000 2.171 258 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.238 258 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.238 258 G C 0.827 175.622 174.900 -0.175 0.000 1.039 258 G CA 0.650 45.345 45.100 -0.675 0.000 0.759 258 G HN 0.799 nan 8.290 nan 0.000 0.501 259 S N -2.175 113.474 115.700 -0.084 0.000 2.575 259 S HA 0.549 5.017 4.470 -0.003 0.000 0.215 259 S C 0.598 175.242 174.600 0.072 0.000 0.966 259 S CA 0.507 58.707 58.200 0.000 0.000 0.911 259 S CB 1.015 64.215 63.200 0.001 0.000 0.780 259 S HN 0.966 nan 8.310 nan 0.000 0.514 260 V N 2.030 122.042 119.914 0.164 0.000 2.638 260 V HA 0.383 4.502 4.120 -0.003 0.000 0.306 260 V C -1.037 175.238 176.094 0.302 0.000 1.052 260 V CA -0.996 61.435 62.300 0.219 0.000 0.885 260 V CB 1.897 33.883 31.823 0.271 0.000 0.999 260 V HN 0.243 nan 8.190 nan 0.000 0.424 261 D N 2.657 123.134 120.400 0.129 0.000 2.371 261 D HA 0.175 4.813 4.640 -0.003 0.000 0.256 261 D C 0.151 176.464 176.300 0.023 0.000 1.193 261 D CA 0.291 54.353 54.000 0.104 0.000 0.881 261 D CB 0.840 41.635 40.800 -0.008 0.000 1.143 261 D HN 0.362 nan 8.370 nan 0.000 0.473 262 F N 1.299 121.310 119.950 0.102 0.000 2.731 262 F HA 0.267 4.792 4.527 -0.003 0.000 0.298 262 F C 1.977 177.877 175.800 0.167 0.000 1.106 262 F CA -0.202 57.902 58.000 0.172 0.000 1.329 262 F CB 0.501 39.648 39.000 0.246 0.000 1.100 262 F HN 0.439 nan 8.300 nan 0.000 0.592 263 G N 2.092 111.052 108.800 0.266 0.000 2.865 263 G HA2 0.407 4.365 3.960 -0.003 0.000 0.292 263 G HA3 0.407 4.365 3.960 -0.003 0.000 0.292 263 G C 0.181 175.290 174.900 0.348 0.000 0.800 263 G CA -0.276 45.018 45.100 0.322 0.000 1.838 263 G HN 0.098 nan 8.290 nan 0.000 0.535 264 R N 0.845 121.496 120.500 0.251 0.000 2.930 264 R HA 0.466 4.804 4.340 -0.003 0.000 0.257 264 R C -0.078 176.154 176.300 -0.115 0.000 1.107 264 R CA -0.965 55.115 56.100 -0.033 0.000 0.999 264 R CB 2.101 32.065 30.300 -0.559 0.000 1.209 264 R HN 0.279 nan 8.270 nan 0.000 0.486 265 K N 0.247 120.486 120.400 -0.268 0.000 2.179 265 K HA 0.069 4.387 4.320 -0.003 0.000 0.238 265 K C 0.889 177.551 176.600 0.105 0.000 1.033 265 K CA -0.591 55.547 56.287 -0.249 0.000 0.926 265 K CB 0.599 32.944 32.500 -0.258 0.000 1.151 265 K HN 0.512 nan 8.250 nan 0.000 0.492 266 W N 1.797 123.091 121.300 -0.010 0.000 2.302 266 W HA -0.326 4.332 4.660 -0.003 0.000 0.320 266 W C 1.385 178.022 176.519 0.196 0.000 1.241 266 W CA 2.523 59.945 57.345 0.129 0.000 1.264 266 W CB -0.293 29.220 29.460 0.088 0.000 1.154 266 W HN 0.788 nan 8.180 nan 0.000 0.483 267 D N -0.696 119.856 120.400 0.254 0.000 2.092 267 D HA -0.194 4.444 4.640 -0.003 0.000 0.193 267 D C -0.717 175.631 176.300 0.079 0.000 0.994 267 D CA 2.349 56.444 54.000 0.158 0.000 0.828 267 D CB -1.156 39.738 40.800 0.156 0.000 0.963 267 D HN 0.003 nan 8.370 nan 0.000 0.450 268 P HA -0.141 nan 4.420 nan 0.000 0.216 268 P C 0.737 178.158 177.300 0.203 0.000 1.150 268 P CA 1.129 64.242 63.100 0.022 0.000 0.837 268 P CB -0.090 31.457 31.700 -0.255 0.000 0.786 269 Y N 0.329 120.710 120.300 0.136 0.000 2.163 269 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 269 Y C 2.573 178.518 175.900 0.075 0.000 1.136 269 Y CA 1.618 59.850 58.100 0.219 0.000 1.147 269 Y CB -0.642 37.832 38.460 0.024 0.000 0.987 269 Y HN -0.133 nan 8.280 nan 0.000 0.509 270 K N -0.162 120.216 120.400 -0.037 0.000 2.097 270 K HA -0.213 4.106 4.320 -0.003 0.000 0.206 270 K C 1.667 178.247 176.600 -0.033 0.000 1.049 270 K CA 1.630 57.828 56.287 -0.148 0.000 0.933 270 K CB -0.010 32.431 32.500 -0.097 0.000 0.717 270 K HN 0.294 nan 8.250 nan 0.000 0.442 271 Q N -0.166 119.655 119.800 0.036 0.000 2.302 271 Q HA 0.123 4.461 4.340 -0.003 0.000 0.202 271 Q C 0.597 176.603 176.000 0.011 0.000 0.936 271 Q CA 0.955 56.771 55.803 0.023 0.000 0.886 271 Q CB 0.731 29.498 28.738 0.049 0.000 0.986 271 Q HN 0.515 nan 8.270 nan 0.000 0.487 272 G N 1.478 110.344 108.800 0.109 0.000 2.712 272 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.686 272 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.686 272 G C -0.716 174.269 174.900 0.142 0.000 1.181 272 G CA -0.359 44.770 45.100 0.048 0.000 0.762 272 G HN 0.231 nan 8.290 nan 0.000 0.641 273 F N -0.479 119.476 119.950 0.010 0.000 2.711 273 F HA 0.941 5.466 4.527 -0.003 0.000 0.313 273 F C 0.713 176.499 175.800 -0.023 0.000 1.141 273 F CA -0.212 57.753 58.000 -0.059 0.000 0.941 273 F CB 1.136 40.034 39.000 -0.171 0.000 1.349 273 F HN 2.498 nan 8.300 nan 0.000 0.464 274 G N 1.241 110.156 108.800 0.192 0.000 2.582 274 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.222 274 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.222 274 G C -2.052 172.890 174.900 0.070 0.000 1.311 274 G CA -0.846 44.333 45.100 0.131 0.000 0.915 274 G HN 0.964 nan 8.290 nan 0.000 0.528 275 N N 0.288 119.042 118.700 0.090 0.000 2.444 275 N HA 0.410 5.149 4.740 -0.003 0.000 0.262 275 N C 1.429 176.909 175.510 -0.050 0.000 0.974 275 N CA -0.123 52.936 53.050 0.015 0.000 0.933 275 N CB 1.961 40.472 38.487 0.039 0.000 1.137 275 N HN 0.384 nan 8.380 nan 0.000 0.498 276 V N 1.206 120.936 119.914 -0.308 0.000 2.270 276 V HA -0.014 4.104 4.120 -0.003 0.000 0.245 276 V C 1.030 177.062 176.094 -0.103 0.000 1.043 276 V CA 1.679 63.586 62.300 -0.656 0.000 1.014 276 V CB -0.326 31.144 31.823 -0.588 0.000 0.645 276 V HN 0.803 nan 8.190 nan 0.000 0.447 277 A N -0.906 121.917 122.820 0.005 0.000 2.602 277 A HA 0.745 5.064 4.320 -0.003 0.000 0.290 277 A C -0.435 177.182 177.584 0.054 0.000 1.114 277 A CA 0.201 52.311 52.037 0.122 0.000 0.683 277 A CB 1.772 20.962 19.000 0.317 0.000 1.281 277 A HN 0.337 nan 8.150 nan 0.000 0.416 278 T N -1.243 113.342 114.554 0.051 0.000 2.916 278 T HA 0.583 4.931 4.350 -0.003 0.000 0.305 278 T C -0.389 174.297 174.700 -0.024 0.000 1.119 278 T CA -0.787 61.317 62.100 0.006 0.000 1.008 278 T CB 0.852 69.716 68.868 -0.005 0.000 1.129 278 T HN 0.671 nan 8.240 nan 0.000 0.480 279 N N 0.949 119.617 118.700 -0.052 0.000 2.340 279 N HA 0.404 5.142 4.740 -0.003 0.000 0.236 279 N C 0.878 176.320 175.510 -0.114 0.000 1.296 279 N CA 0.092 53.078 53.050 -0.107 0.000 0.896 279 N CB 0.580 39.016 38.487 -0.085 0.000 1.127 279 N HN 0.925 nan 8.380 nan 0.000 0.442 280 T N -2.450 112.001 114.554 -0.172 0.000 2.892 280 T HA 0.280 4.628 4.350 -0.003 0.000 0.280 280 T C -0.737 173.904 174.700 -0.098 0.000 1.004 280 T CA -1.042 60.978 62.100 -0.133 0.000 0.950 280 T CB 0.343 69.106 68.868 -0.176 0.000 1.309 280 T HN 0.504 nan 8.240 nan 0.000 0.592 281 D N -0.652 119.706 120.400 -0.071 0.000 2.339 281 D HA 0.472 5.110 4.640 -0.003 0.000 0.256 281 D C 1.394 177.666 176.300 -0.046 0.000 1.214 281 D CA 0.182 54.153 54.000 -0.048 0.000 0.877 281 D CB 0.139 40.920 40.800 -0.031 0.000 1.111 281 D HN 1.054 nan 8.370 nan 0.000 0.478 282 G N 2.148 110.924 108.800 -0.040 0.000 2.458 282 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.237 282 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.237 282 G C 0.365 175.247 174.900 -0.031 0.000 1.113 282 G CA 0.056 45.139 45.100 -0.027 0.000 0.655 282 G HN 0.556 nan 8.290 nan 0.000 0.513 283 K N 1.932 122.292 120.400 -0.067 0.000 2.326 283 K HA 0.199 4.517 4.320 -0.003 0.000 0.275 283 K C 1.603 178.148 176.600 -0.093 0.000 1.018 283 K CA 0.155 56.390 56.287 -0.086 0.000 0.962 283 K CB 0.713 33.061 32.500 -0.253 0.000 0.953 283 K HN 0.639 nan 8.250 nan 0.000 0.475 284 N N 2.037 120.749 118.700 0.021 0.000 2.171 284 N HA -0.151 4.587 4.740 -0.003 0.000 0.184 284 N C 0.680 176.217 175.510 0.045 0.000 1.021 284 N CA 1.073 54.150 53.050 0.045 0.000 0.854 284 N CB -0.623 37.917 38.487 0.088 0.000 0.994 284 N HN 0.592 nan 8.380 nan 0.000 0.426 285 Y N 0.416 120.691 120.300 -0.041 0.000 2.300 285 Y HA 0.454 5.003 4.550 -0.002 0.000 0.328 285 Y C 0.112 175.990 175.900 -0.036 0.000 1.270 285 Y CA -2.189 55.876 58.100 -0.057 0.000 1.352 285 Y CB 0.213 38.617 38.460 -0.094 0.000 1.286 285 Y HN -0.081 nan 8.280 nan 0.000 0.536 286 c N 3.654 122.242 118.600 -0.019 0.000 2.210 286 c HA 0.331 4.900 4.570 -0.003 0.000 0.377 286 c C 1.688 175.798 174.090 0.032 0.000 1.037 286 c CA 0.047 56.349 56.329 -0.046 0.000 1.405 286 c CB -1.091 41.431 42.510 0.020 0.000 1.802 286 c HN 1.124 nan 8.230 nan 0.000 0.495 287 G N 2.057 110.784 108.800 -0.123 0.000 2.920 287 G HA2 0.169 4.127 3.960 -0.003 0.000 0.208 287 G HA3 0.169 4.127 3.960 -0.003 0.000 0.208 287 G C 0.383 175.451 174.900 0.280 0.000 1.159 287 G CA 0.294 45.450 45.100 0.093 0.000 0.784 287 G HN 0.636 nan 8.290 nan 0.000 0.535 288 L N 1.645 122.996 121.223 0.213 0.000 2.346 288 L HA 0.405 4.743 4.340 -0.003 0.000 0.276 288 L C -2.139 174.778 176.870 0.078 0.000 1.006 288 L CA -2.380 52.551 54.840 0.151 0.000 0.817 288 L CB 2.764 44.840 42.059 0.027 0.000 1.272 288 L HN -0.117 nan 8.230 nan 0.000 0.421 289 P HA 0.218 nan 4.420 nan 0.000 0.274 289 P C -0.558 176.678 177.300 -0.108 0.000 1.246 289 P CA -0.154 62.664 63.100 -0.470 0.000 0.795 289 P CB 1.550 32.669 31.700 -0.968 0.000 1.006 290 G N 0.172 109.000 108.800 0.047 0.000 2.685 290 G HA2 0.342 4.300 3.960 -0.003 0.000 0.298 290 G HA3 0.342 4.300 3.960 -0.003 0.000 0.298 290 G C -0.968 174.064 174.900 0.220 0.000 1.277 290 G CA -0.677 44.481 45.100 0.097 0.000 0.986 290 G HN 0.432 nan 8.290 nan 0.000 0.487 291 E N -0.145 120.169 120.200 0.190 0.000 2.344 291 E HA 0.400 4.749 4.350 -0.003 0.000 0.270 291 E C -1.010 175.831 176.600 0.403 0.000 1.021 291 E CA 0.306 56.863 56.400 0.261 0.000 0.887 291 E CB 0.917 30.780 29.700 0.273 0.000 0.997 291 E HN 0.516 nan 8.360 nan 0.000 0.429 292 Y N 0.294 120.724 120.300 0.218 0.000 2.750 292 Y HA 0.500 5.049 4.550 -0.003 0.000 0.335 292 Y C -1.983 173.943 175.900 0.044 0.000 1.252 292 Y CA -1.407 56.715 58.100 0.037 0.000 1.064 292 Y CB 1.255 39.698 38.460 -0.028 0.000 1.321 292 Y HN 0.584 nan 8.280 nan 0.000 0.451 293 W N 4.467 125.538 121.300 -0.382 0.000 2.631 293 W HA 0.540 5.199 4.660 -0.002 0.000 0.321 293 W C -1.995 174.363 176.519 -0.268 0.000 1.004 293 W CA -0.977 56.064 57.345 -0.507 0.000 1.291 293 W CB 1.861 30.634 29.460 -1.146 0.000 1.300 293 W HN 0.816 nan 8.180 nan 0.000 0.422 294 L N 5.165 126.056 121.223 -0.554 0.000 2.485 294 L HA 0.379 4.717 4.340 -0.003 0.000 0.275 294 L C 1.231 177.651 176.870 -0.751 0.000 1.207 294 L CA 1.070 55.654 54.840 -0.428 0.000 0.855 294 L CB 0.561 42.452 42.059 -0.280 0.000 1.114 294 L HN 0.524 nan 8.230 nan 0.000 0.485 295 G N 3.218 111.777 108.800 -0.401 0.000 2.562 295 G HA2 -0.098 3.861 3.960 -0.003 0.000 0.233 295 G HA3 -0.098 3.861 3.960 -0.003 0.000 0.233 295 G C 0.695 175.376 174.900 -0.364 0.000 1.266 295 G CA 0.211 45.144 45.100 -0.279 0.000 0.852 295 G HN 0.965 nan 8.290 nan 0.000 0.581 296 N N 0.453 118.973 118.700 -0.300 0.000 2.149 296 N HA -0.135 4.604 4.740 -0.003 0.000 0.188 296 N C 1.504 176.777 175.510 -0.395 0.000 1.019 296 N CA 1.427 54.139 53.050 -0.564 0.000 0.857 296 N CB 0.099 37.779 38.487 -1.346 0.000 0.997 296 N HN 0.527 nan 8.380 nan 0.000 0.426 297 D N 0.936 121.213 120.400 -0.205 0.000 2.084 297 D HA -0.112 4.526 4.640 -0.003 0.000 0.196 297 D C 1.682 177.921 176.300 -0.102 0.000 0.985 297 D CA 1.067 55.051 54.000 -0.025 0.000 0.826 297 D CB -0.156 40.653 40.800 0.016 0.000 0.978 297 D HN 0.243 nan 8.370 nan 0.000 0.456 298 K N 0.331 120.603 120.400 -0.213 0.000 2.113 298 K HA -0.135 4.184 4.320 -0.003 0.000 0.208 298 K C 2.309 178.828 176.600 -0.136 0.000 1.047 298 K CA 0.819 56.941 56.287 -0.275 0.000 0.928 298 K CB -0.083 32.107 32.500 -0.517 0.000 0.716 298 K HN 0.212 nan 8.250 nan 0.000 0.446 299 I N -0.048 120.409 120.570 -0.188 0.000 2.162 299 I HA -0.265 3.903 4.170 -0.003 0.000 0.238 299 I C 2.646 178.700 176.117 -0.105 0.000 1.076 299 I CA 0.853 62.064 61.300 -0.148 0.000 1.353 299 I CB -0.498 37.372 38.000 -0.217 0.000 1.063 299 I HN 0.148 nan 8.210 nan 0.000 0.408 300 S N 0.472 116.126 115.700 -0.077 0.000 2.378 300 S HA -0.339 4.129 4.470 -0.003 0.000 0.229 300 S C 2.149 176.738 174.600 -0.018 0.000 1.052 300 S CA 2.148 60.342 58.200 -0.009 0.000 1.084 300 S CB -0.455 62.831 63.200 0.144 0.000 0.950 300 S HN 0.428 nan 8.310 nan 0.000 0.440 301 Q N 0.580 120.383 119.800 0.004 0.000 2.077 301 Q HA -0.139 4.200 4.340 -0.003 0.000 0.206 301 Q C 2.266 178.271 176.000 0.009 0.000 0.989 301 Q CA 1.875 57.689 55.803 0.019 0.000 0.853 301 Q CB -0.575 28.184 28.738 0.035 0.000 0.907 301 Q HN 0.676 nan 8.270 nan 0.000 0.418 302 L N 0.523 121.748 121.223 0.004 0.000 1.994 302 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 302 L C 2.829 179.674 176.870 -0.042 0.000 1.071 302 L CA 1.966 56.809 54.840 0.005 0.000 0.745 302 L CB -1.121 40.956 42.059 0.030 0.000 0.892 302 L HN 0.387 nan 8.230 nan 0.000 0.431 303 T N -1.963 112.515 114.554 -0.127 0.000 2.699 303 T HA -0.263 4.085 4.350 -0.003 0.000 0.268 303 T C 1.838 176.465 174.700 -0.122 0.000 1.036 303 T CA 1.202 63.169 62.100 -0.221 0.000 1.147 303 T CB -0.437 68.119 68.868 -0.519 0.000 0.862 303 T HN 0.318 nan 8.240 nan 0.000 0.446 304 R N 0.160 120.612 120.500 -0.080 0.000 2.299 304 R HA 0.340 4.679 4.340 -0.003 0.000 0.197 304 R C 2.350 178.648 176.300 -0.003 0.000 0.971 304 R CA 0.539 56.619 56.100 -0.033 0.000 1.030 304 R CB -0.400 29.892 30.300 -0.013 0.000 0.932 304 R HN 0.467 nan 8.270 nan 0.000 0.477 305 M N 0.169 119.770 119.600 0.001 0.000 2.394 305 M HA -0.001 4.478 4.480 -0.003 0.000 0.264 305 M C 0.433 176.753 176.300 0.034 0.000 1.073 305 M CA 1.146 56.459 55.300 0.020 0.000 1.111 305 M CB 0.431 33.045 32.600 0.023 0.000 1.401 305 M HN 0.188 nan 8.290 nan 0.000 0.448 306 G N -0.784 108.038 108.800 0.036 0.000 2.320 306 G HA2 0.300 4.258 3.960 -0.003 0.000 0.296 306 G HA3 0.300 4.258 3.960 -0.003 0.000 0.296 306 G C -3.229 171.715 174.900 0.074 0.000 1.306 306 G CA -1.083 44.056 45.100 0.065 0.000 0.836 306 G HN -0.087 nan 8.290 nan 0.000 0.517 307 P HA 0.350 nan 4.420 nan 0.000 0.265 307 P C -0.456 176.939 177.300 0.158 0.000 1.222 307 P CA 0.543 63.730 63.100 0.145 0.000 0.767 307 P CB 0.858 32.686 31.700 0.213 0.000 0.801 308 T N 2.961 117.598 114.554 0.139 0.000 2.829 308 T HA 0.331 4.679 4.350 -0.003 0.000 0.280 308 T C -0.185 174.670 174.700 0.259 0.000 0.999 308 T CA -0.818 61.383 62.100 0.169 0.000 0.983 308 T CB 1.110 70.047 68.868 0.115 0.000 0.968 308 T HN 0.378 nan 8.240 nan 0.000 0.446 309 E N 2.402 122.791 120.200 0.316 0.000 2.231 309 E HA 0.634 4.982 4.350 -0.003 0.000 0.277 309 E C -1.115 175.727 176.600 0.403 0.000 0.999 309 E CA -1.036 55.587 56.400 0.372 0.000 0.827 309 E CB 1.396 31.421 29.700 0.542 0.000 1.101 309 E HN 0.319 nan 8.360 nan 0.000 0.393 310 L N 3.528 124.937 121.223 0.311 0.000 2.333 310 L HA 0.437 4.776 4.340 -0.003 0.000 0.280 310 L C -1.703 175.123 176.870 -0.073 0.000 1.004 310 L CA -0.938 53.979 54.840 0.129 0.000 0.820 310 L CB 1.636 43.591 42.059 -0.174 0.000 1.247 310 L HN 0.688 nan 8.230 nan 0.000 0.416 311 L N 6.410 127.481 121.223 -0.252 0.000 2.346 311 L HA 0.697 5.036 4.340 -0.003 0.000 0.276 311 L C -1.276 175.393 176.870 -0.336 0.000 1.006 311 L CA -0.144 54.386 54.840 -0.515 0.000 0.817 311 L CB 1.520 42.993 42.059 -0.976 0.000 1.272 311 L HN 0.592 nan 8.230 nan 0.000 0.421 312 I N 4.428 124.834 120.570 -0.273 0.000 2.439 312 I HA 0.394 4.562 4.170 -0.003 0.000 0.283 312 I C -0.622 175.292 176.117 -0.338 0.000 1.023 312 I CA -0.445 60.714 61.300 -0.236 0.000 1.100 312 I CB 1.665 39.584 38.000 -0.135 0.000 1.238 312 I HN 0.617 nan 8.210 nan 0.000 0.445 313 E N 7.691 127.696 120.200 -0.325 0.000 2.191 313 E HA 0.716 5.064 4.350 -0.003 0.000 0.274 313 E C -0.644 175.770 176.600 -0.310 0.000 0.948 313 E CA -0.781 55.416 56.400 -0.339 0.000 0.802 313 E CB 2.404 31.924 29.700 -0.301 0.000 1.137 313 E HN 0.533 nan 8.360 nan 0.000 0.397 314 M N 0.117 119.508 119.600 -0.347 0.000 2.716 314 M HA 0.661 5.139 4.480 -0.003 0.000 0.278 314 M C -1.288 174.893 176.300 -0.198 0.000 1.281 314 M CA -0.847 54.302 55.300 -0.252 0.000 0.814 314 M CB 2.652 35.100 32.600 -0.254 0.000 1.719 314 M HN 0.444 nan 8.290 nan 0.000 0.457 315 E N 1.140 121.315 120.200 -0.041 0.000 2.363 315 E HA 0.286 4.634 4.350 -0.003 0.000 0.281 315 E C -2.038 174.644 176.600 0.136 0.000 0.953 315 E CA -0.609 55.812 56.400 0.036 0.000 0.778 315 E CB 2.252 31.900 29.700 -0.087 0.000 1.220 315 E HN 0.817 nan 8.360 nan 0.000 0.431 316 D N 1.621 122.187 120.400 0.276 0.000 2.466 316 D HA 0.103 4.741 4.640 -0.003 0.000 0.262 316 D C 0.346 176.665 176.300 0.031 0.000 1.177 316 D CA -0.397 53.745 54.000 0.237 0.000 1.035 316 D CB 0.252 41.139 40.800 0.145 0.000 1.105 316 D HN 0.544 nan 8.370 nan 0.000 0.551 317 W N -0.715 120.664 121.300 0.132 0.000 3.077 317 W HA 0.207 4.871 4.660 0.006 0.000 0.245 317 W C 1.149 177.681 176.519 0.022 0.000 1.316 317 W CA -0.141 57.209 57.345 0.008 0.000 1.537 317 W CB -0.035 29.387 29.460 -0.063 0.000 1.131 317 W HN 0.257 nan 8.180 nan 0.000 0.695 318 K N -0.363 120.153 120.400 0.192 0.000 2.399 318 K HA 0.323 4.641 4.320 -0.003 0.000 0.204 318 K C 1.572 178.219 176.600 0.078 0.000 1.023 318 K CA 0.492 56.852 56.287 0.122 0.000 1.127 318 K CB 0.628 33.186 32.500 0.096 0.000 0.856 318 K HN 0.072 nan 8.250 nan 0.000 0.514 319 G N 1.619 110.449 108.800 0.050 0.000 2.267 319 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.257 319 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.257 319 G C -0.180 174.744 174.900 0.040 0.000 0.998 319 G CA 0.221 45.332 45.100 0.019 0.000 0.620 319 G HN 0.343 nan 8.290 nan 0.000 0.529 320 D N 1.560 122.022 120.400 0.104 0.000 2.414 320 D HA 0.461 5.100 4.640 -0.003 0.000 0.242 320 D C 0.711 177.093 176.300 0.137 0.000 1.129 320 D CA 0.664 54.752 54.000 0.146 0.000 0.885 320 D CB 0.774 41.729 40.800 0.258 0.000 1.198 320 D HN 0.549 nan 8.370 nan 0.000 0.437 321 K N 0.243 120.627 120.400 -0.026 0.000 2.385 321 K HA 0.718 5.036 4.320 -0.003 0.000 0.248 321 K C -0.770 175.585 176.600 -0.408 0.000 0.955 321 K CA -1.091 55.074 56.287 -0.204 0.000 0.816 321 K CB 2.496 34.897 32.500 -0.166 0.000 1.250 321 K HN 0.248 nan 8.250 nan 0.000 0.434 322 V N -1.630 117.903 119.914 -0.634 0.000 3.012 322 V HA 0.555 4.673 4.120 -0.003 0.000 0.307 322 V C -1.014 174.732 176.094 -0.580 0.000 1.166 322 V CA -1.215 60.663 62.300 -0.703 0.000 0.974 322 V CB 1.610 32.705 31.823 -1.213 0.000 1.040 322 V HN 0.912 nan 8.190 nan 0.000 0.428 323 K N 2.198 122.334 120.400 -0.440 0.000 2.280 323 K HA 1.002 5.320 4.320 -0.003 0.000 0.234 323 K C -0.566 175.841 176.600 -0.321 0.000 1.028 323 K CA -0.491 55.573 56.287 -0.373 0.000 0.882 323 K CB 2.435 34.767 32.500 -0.280 0.000 1.194 323 K HN 1.583 nan 8.250 nan 0.000 0.458 324 A N 1.651 124.327 122.820 -0.240 0.000 2.599 324 A HA 0.264 4.583 4.320 -0.003 0.000 0.281 324 A C -1.941 175.655 177.584 0.020 0.000 1.137 324 A CA -0.575 51.457 52.037 -0.008 0.000 0.767 324 A CB 0.110 19.113 19.000 0.006 0.000 1.266 324 A HN 0.860 nan 8.150 nan 0.000 0.420 325 H N 1.042 119.983 119.070 -0.214 0.000 2.467 325 H HA 0.603 5.157 4.556 -0.003 0.000 0.326 325 H C -1.599 173.534 175.328 -0.326 0.000 1.094 325 H CA -0.265 55.666 56.048 -0.196 0.000 1.253 325 H CB 0.872 30.502 29.762 -0.220 0.000 1.439 325 H HN 0.613 nan 8.280 nan 0.000 0.479 326 Y N 3.003 123.490 120.300 0.311 0.000 2.426 326 Y HA 0.203 4.751 4.550 -0.003 0.000 0.325 326 Y C 1.189 177.199 175.900 0.184 0.000 0.989 326 Y CA -0.488 57.731 58.100 0.199 0.000 1.284 326 Y CB 1.837 40.349 38.460 0.088 0.000 1.104 326 Y HN 0.947 nan 8.280 nan 0.000 0.481 327 G N 1.970 110.834 108.800 0.106 0.000 2.501 327 G HA2 0.020 3.978 3.960 -0.003 0.000 0.220 327 G HA3 0.020 3.978 3.960 -0.003 0.000 0.220 327 G C 0.677 175.507 174.900 -0.116 0.000 1.114 327 G CA 0.744 45.742 45.100 -0.170 0.000 0.757 327 G HN 0.753 nan 8.290 nan 0.000 0.559 328 G N -1.058 107.784 108.800 0.070 0.000 2.513 328 G HA2 0.534 4.492 3.960 -0.003 0.000 0.317 328 G HA3 0.534 4.492 3.960 -0.003 0.000 0.317 328 G C -1.940 173.114 174.900 0.257 0.000 1.277 328 G CA -0.663 44.504 45.100 0.112 0.000 0.955 328 G HN 0.101 nan 8.290 nan 0.000 0.484 329 F N 1.943 121.905 119.950 0.021 0.000 2.622 329 F HA 0.705 5.231 4.527 -0.002 0.000 0.318 329 F C -0.551 175.233 175.800 -0.026 0.000 1.135 329 F CA -0.928 57.062 58.000 -0.018 0.000 1.015 329 F CB 1.934 40.940 39.000 0.011 0.000 1.275 329 F HN 0.772 nan 8.300 nan 0.000 0.457 330 T N 2.083 116.478 114.554 -0.265 0.000 2.894 330 T HA 0.803 5.151 4.350 -0.003 0.000 0.309 330 T C -1.846 172.608 174.700 -0.411 0.000 1.208 330 T CA -0.877 60.985 62.100 -0.397 0.000 1.016 330 T CB 1.714 70.501 68.868 -0.136 0.000 1.192 330 T HN 0.516 nan 8.240 nan 0.000 0.491 331 V N 2.555 122.288 119.914 -0.302 0.000 2.532 331 V HA 0.399 4.517 4.120 -0.003 0.000 0.294 331 V C -0.477 175.652 176.094 0.058 0.000 1.036 331 V CA -0.928 61.329 62.300 -0.072 0.000 0.876 331 V CB 1.698 33.496 31.823 -0.041 0.000 1.012 331 V HN 0.900 nan 8.190 nan 0.000 0.432 332 Q N 2.710 122.593 119.800 0.137 0.000 2.500 332 Q HA 0.264 4.603 4.340 -0.003 0.000 0.215 332 Q C 0.409 176.525 176.000 0.193 0.000 1.062 332 Q CA -0.210 55.675 55.803 0.136 0.000 0.996 332 Q CB 0.579 29.396 28.738 0.131 0.000 1.239 332 Q HN 0.925 nan 8.270 nan 0.000 0.578 333 N N -0.575 118.189 118.700 0.108 0.000 2.288 333 N HA -0.102 4.637 4.740 -0.003 0.000 0.237 333 N C 0.674 176.085 175.510 -0.165 0.000 1.311 333 N CA -0.022 53.065 53.050 0.061 0.000 0.909 333 N CB 0.380 38.892 38.487 0.041 0.000 1.167 333 N HN 0.655 nan 8.380 nan 0.000 0.476 334 E N -0.533 119.473 120.200 -0.323 0.000 2.118 334 E HA -0.205 4.143 4.350 -0.003 0.000 0.195 334 E C 1.680 178.135 176.600 -0.241 0.000 0.992 334 E CA 1.294 57.309 56.400 -0.642 0.000 0.804 334 E CB -0.291 29.286 29.700 -0.205 0.000 0.741 334 E HN 0.689 nan 8.360 nan 0.000 0.458 335 A N 1.322 124.084 122.820 -0.097 0.000 1.908 335 A HA -0.179 4.140 4.320 -0.003 0.000 0.218 335 A C 1.680 179.259 177.584 -0.010 0.000 1.181 335 A CA 1.538 53.553 52.037 -0.037 0.000 0.627 335 A CB -0.370 18.626 19.000 -0.007 0.000 0.818 335 A HN 0.240 nan 8.150 nan 0.000 0.445 336 N N -0.097 118.619 118.700 0.026 0.000 2.313 336 N HA 0.075 4.813 4.740 -0.003 0.000 0.207 336 N C -0.464 175.192 175.510 0.242 0.000 1.141 336 N CA 0.349 53.480 53.050 0.134 0.000 0.830 336 N CB 0.057 38.635 38.487 0.151 0.000 1.008 336 N HN 0.498 nan 8.380 nan 0.000 0.481 337 K N -0.054 120.410 120.400 0.107 0.000 3.069 337 K HA -0.241 4.077 4.320 -0.003 0.000 0.267 337 K C -0.865 176.026 176.600 0.485 0.000 1.082 337 K CA 0.308 56.746 56.287 0.251 0.000 0.782 337 K CB -1.997 30.672 32.500 0.281 0.000 1.230 337 K HN 0.231 nan 8.250 nan 0.000 0.488 338 Y N -1.806 118.746 120.300 0.421 0.000 3.389 338 Y HA -0.289 4.259 4.550 -0.003 0.000 0.213 338 Y C 0.799 177.009 175.900 0.518 0.000 1.272 338 Y CA 1.281 59.608 58.100 0.379 0.000 1.444 338 Y CB -2.342 36.277 38.460 0.265 0.000 1.445 338 Y HN 0.507 nan 8.280 nan 0.000 0.583 339 Q N 1.137 121.223 119.800 0.477 0.000 2.247 339 Q HA 0.228 4.566 4.340 -0.003 0.000 0.288 339 Q C 0.378 176.421 176.000 0.071 0.000 1.079 339 Q CA 0.019 55.960 55.803 0.229 0.000 0.932 339 Q CB 0.399 29.163 28.738 0.042 0.000 1.133 339 Q HN 0.602 nan 8.270 nan 0.000 0.377 340 I N 2.712 123.178 120.570 -0.173 0.000 2.612 340 I HA 0.286 4.454 4.170 -0.003 0.000 0.295 340 I C -0.699 175.237 176.117 -0.302 0.000 1.011 340 I CA 0.071 61.076 61.300 -0.491 0.000 1.326 340 I CB 1.319 38.447 38.000 -1.452 0.000 1.427 340 I HN 0.610 nan 8.210 nan 0.000 0.537 341 S N 6.136 121.726 115.700 -0.185 0.000 2.592 341 S HA 0.609 5.077 4.470 -0.003 0.000 0.275 341 S C -1.060 173.542 174.600 0.005 0.000 1.169 341 S CA -0.539 57.603 58.200 -0.096 0.000 0.958 341 S CB 1.040 64.205 63.200 -0.059 0.000 1.095 341 S HN 0.625 nan 8.310 nan 0.000 0.471 342 V N 2.083 121.980 119.914 -0.027 0.000 3.158 342 V HA 0.925 5.043 4.120 -0.003 0.000 0.311 342 V C -0.883 175.287 176.094 0.127 0.000 1.181 342 V CA -0.789 61.533 62.300 0.037 0.000 1.054 342 V CB 1.950 33.640 31.823 -0.221 0.000 1.085 342 V HN 1.093 nan 8.190 nan 0.000 0.446 343 N N -0.843 118.015 118.700 0.264 0.000 3.413 343 N HA 0.215 4.954 4.740 -0.003 0.000 0.273 343 N C -1.107 174.523 175.510 0.199 0.000 1.458 343 N CA -0.268 52.921 53.050 0.231 0.000 0.860 343 N CB 0.788 39.339 38.487 0.106 0.000 1.556 343 N HN 0.910 nan 8.380 nan 0.000 0.475 344 K N -0.727 119.727 120.400 0.089 0.000 3.393 344 K HA -0.261 4.058 4.320 -0.003 0.000 0.272 344 K C -1.151 175.408 176.600 -0.068 0.000 1.004 344 K CA 0.349 56.627 56.287 -0.014 0.000 0.764 344 K CB -1.911 30.527 32.500 -0.104 0.000 1.373 344 K HN 0.507 nan 8.250 nan 0.000 0.458 345 Y N 2.073 122.252 120.300 -0.202 0.000 2.425 345 Y HA 0.136 4.684 4.550 -0.003 0.000 0.331 345 Y C 0.711 176.455 175.900 -0.259 0.000 1.157 345 Y CA -0.051 57.801 58.100 -0.413 0.000 1.372 345 Y CB 0.571 38.802 38.460 -0.381 0.000 1.253 345 Y HN 0.308 nan 8.280 nan 0.000 0.536 346 R N 3.720 123.578 120.500 -1.071 0.000 2.714 346 R HA 0.490 4.828 4.340 -0.003 0.000 0.214 346 R C -0.553 175.280 176.300 -0.778 0.000 1.474 346 R CA -0.170 55.432 56.100 -0.830 0.000 1.435 346 R CB -0.118 29.911 30.300 -0.451 0.000 1.517 346 R HN 0.786 nan 8.270 nan 0.000 0.748 347 G N -0.281 107.801 108.800 -1.198 0.000 3.217 347 G HA2 0.473 4.431 3.960 -0.003 0.000 0.213 347 G HA3 0.473 4.431 3.960 -0.003 0.000 0.213 347 G C 0.372 175.108 174.900 -0.273 0.000 1.294 347 G CA 0.044 44.837 45.100 -0.512 0.000 0.987 347 G HN 0.202 nan 8.290 nan 0.000 0.584 348 T N -4.452 110.008 114.554 -0.155 0.000 2.993 348 T HA 0.395 4.743 4.350 -0.003 0.000 0.260 348 T C 1.920 176.532 174.700 -0.146 0.000 0.939 348 T CA 1.380 63.401 62.100 -0.131 0.000 0.886 348 T CB 0.420 69.168 68.868 -0.200 0.000 1.209 348 T HN 0.747 nan 8.240 nan 0.000 0.518 349 A N 1.467 124.165 122.820 -0.203 0.000 2.072 349 A HA 0.663 4.982 4.320 -0.003 0.000 0.216 349 A C 1.455 179.151 177.584 0.187 0.000 1.156 349 A CA 0.648 52.498 52.037 -0.312 0.000 0.701 349 A CB -0.749 17.817 19.000 -0.724 0.000 0.816 349 A HN 1.660 nan 8.150 nan 0.000 0.458 350 G N -0.833 108.177 108.800 0.349 0.000 3.014 350 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.683 350 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.683 350 G C -0.520 174.467 174.900 0.144 0.000 1.271 350 G CA -0.219 45.078 45.100 0.329 0.000 0.843 350 G HN 0.447 nan 8.290 nan 0.000 0.612 351 N N 1.134 119.560 118.700 -0.456 0.000 2.892 351 N HA 0.396 5.134 4.740 -0.003 0.000 0.300 351 N C 1.714 177.142 175.510 -0.137 0.000 1.211 351 N CA 0.584 53.217 53.050 -0.695 0.000 1.158 351 N CB 0.050 37.970 38.487 -0.946 0.000 1.455 351 N HN 0.890 nan 8.380 nan 0.000 0.524 352 A N 2.538 125.354 122.820 -0.006 0.000 2.066 352 A HA -0.044 4.275 4.320 -0.003 0.000 0.218 352 A C 1.878 179.426 177.584 -0.060 0.000 1.157 352 A CA 0.674 52.605 52.037 -0.178 0.000 0.670 352 A CB -0.127 18.425 19.000 -0.746 0.000 0.804 352 A HN 0.614 nan 8.150 nan 0.000 0.453 353 L N -1.768 119.472 121.223 0.029 0.000 2.131 353 L HA -0.026 4.312 4.340 -0.003 0.000 0.206 353 L C 2.521 179.414 176.870 0.039 0.000 1.087 353 L CA 1.154 56.022 54.840 0.045 0.000 0.767 353 L CB -0.402 41.548 42.059 -0.182 0.000 0.917 353 L HN 0.402 nan 8.230 nan 0.000 0.441 354 M N -1.306 118.331 119.600 0.062 0.000 2.567 354 M HA 0.031 4.510 4.480 -0.003 0.000 0.261 354 M C 0.718 177.022 176.300 0.005 0.000 1.180 354 M CA 0.698 56.024 55.300 0.044 0.000 1.143 354 M CB 0.180 32.844 32.600 0.107 0.000 1.319 354 M HN 0.005 nan 8.290 nan 0.000 0.490 355 D N 0.279 120.671 120.400 -0.014 0.000 2.417 355 D HA 0.288 4.926 4.640 -0.003 0.000 0.207 355 D C 0.980 177.257 176.300 -0.040 0.000 1.075 355 D CA 0.750 54.733 54.000 -0.028 0.000 0.851 355 D CB 0.519 41.298 40.800 -0.035 0.000 0.976 355 D HN 0.345 nan 8.370 nan 0.000 0.505 356 G N 0.955 109.727 108.800 -0.048 0.000 2.741 356 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.222 356 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.222 356 G C 0.111 174.974 174.900 -0.063 0.000 1.364 356 G CA -0.504 44.555 45.100 -0.068 0.000 0.866 356 G HN 0.487 nan 8.290 nan 0.000 0.555 357 A N -0.271 122.508 122.820 -0.069 0.000 2.488 357 A HA 0.604 4.922 4.320 -0.003 0.000 0.249 357 A C 1.648 179.216 177.584 -0.027 0.000 1.083 357 A CA 1.226 53.232 52.037 -0.052 0.000 0.768 357 A CB 0.221 19.184 19.000 -0.062 0.000 1.017 357 A HN 2.336 nan 8.150 nan 0.000 0.496 358 S N 1.244 116.943 115.700 -0.001 0.000 2.660 358 S HA -0.001 4.468 4.470 -0.003 0.000 0.223 358 S C 0.691 175.298 174.600 0.010 0.000 0.963 358 S CA 0.732 58.940 58.200 0.014 0.000 0.932 358 S CB -0.124 63.102 63.200 0.043 0.000 0.775 358 S HN 0.743 nan 8.310 nan 0.000 0.531 359 Q N 0.433 120.233 119.800 -0.000 0.000 2.217 359 Q HA 0.491 4.829 4.340 -0.003 0.000 0.217 359 Q C -0.251 175.740 176.000 -0.014 0.000 0.844 359 Q CA 0.079 55.881 55.803 -0.002 0.000 0.957 359 Q CB 0.641 29.381 28.738 0.004 0.000 1.127 359 Q HN 0.522 nan 8.270 nan 0.000 0.503 360 L N 0.407 121.615 121.223 -0.025 0.000 2.330 360 L HA 0.602 4.941 4.340 -0.003 0.000 0.271 360 L C -0.246 176.606 176.870 -0.030 0.000 1.013 360 L CA -0.833 53.986 54.840 -0.035 0.000 0.816 360 L CB 1.474 43.500 42.059 -0.055 0.000 1.287 360 L HN 0.058 nan 8.230 nan 0.000 0.435 361 M N 0.233 119.815 119.600 -0.030 0.000 2.598 361 M HA 0.521 4.999 4.480 -0.003 0.000 0.317 361 M C 1.006 177.288 176.300 -0.029 0.000 1.201 361 M CA -0.240 55.045 55.300 -0.025 0.000 0.971 361 M CB 1.629 34.217 32.600 -0.020 0.000 1.657 361 M HN 0.823 nan 8.290 nan 0.000 0.470 362 G N 1.448 110.234 108.800 -0.024 0.000 2.596 362 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.334 362 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.334 362 G C 0.868 175.749 174.900 -0.032 0.000 1.351 362 G CA 0.874 45.960 45.100 -0.024 0.000 0.965 362 G HN 0.969 nan 8.290 nan 0.000 0.533 363 E N 1.230 121.411 120.200 -0.031 0.000 2.147 363 E HA -0.250 4.098 4.350 -0.003 0.000 0.199 363 E C 1.984 178.549 176.600 -0.058 0.000 1.005 363 E CA 2.162 58.539 56.400 -0.039 0.000 0.810 363 E CB -1.010 28.671 29.700 -0.033 0.000 0.736 363 E HN 0.705 nan 8.360 nan 0.000 0.460 364 N N 0.917 119.582 118.700 -0.059 0.000 2.036 364 N HA -0.204 4.535 4.740 -0.003 0.000 0.195 364 N C 2.049 177.506 175.510 -0.088 0.000 1.037 364 N CA 2.346 55.348 53.050 -0.079 0.000 0.855 364 N CB -0.270 38.178 38.487 -0.067 0.000 1.033 364 N HN 0.236 nan 8.380 nan 0.000 0.423 365 R N 0.348 120.806 120.500 -0.069 0.000 2.066 365 R HA -0.104 4.234 4.340 -0.003 0.000 0.232 365 R C 2.173 178.427 176.300 -0.076 0.000 1.131 365 R CA 1.857 57.915 56.100 -0.070 0.000 0.955 365 R CB -0.541 29.730 30.300 -0.048 0.000 0.851 365 R HN 0.401 nan 8.270 nan 0.000 0.432 366 T N -0.376 114.141 114.554 -0.062 0.000 2.849 366 T HA -0.189 4.160 4.350 -0.003 0.000 0.270 366 T C 1.701 176.356 174.700 -0.075 0.000 1.066 366 T CA 1.566 63.631 62.100 -0.058 0.000 1.130 366 T CB -0.317 68.526 68.868 -0.041 0.000 0.864 366 T HN 0.485 nan 8.240 nan 0.000 0.481 367 M N 1.244 120.789 119.600 -0.092 0.000 2.551 367 M HA 0.348 4.826 4.480 -0.003 0.000 0.252 367 M C 1.030 177.239 176.300 -0.153 0.000 1.219 367 M CA 0.354 55.589 55.300 -0.109 0.000 0.978 367 M CB -0.252 32.284 32.600 -0.108 0.000 1.533 367 M HN 0.271 nan 8.290 nan 0.000 0.474 368 T N -2.270 112.180 114.554 -0.173 0.000 3.145 368 T HA 0.431 4.779 4.350 -0.003 0.000 0.281 368 T C 0.280 174.763 174.700 -0.360 0.000 1.003 368 T CA -0.418 61.535 62.100 -0.245 0.000 0.901 368 T CB -0.136 68.612 68.868 -0.200 0.000 1.112 368 T HN 0.393 nan 8.240 nan 0.000 0.535 369 I N 2.686 123.105 120.570 -0.252 0.000 2.496 369 I HA 0.196 4.365 4.170 -0.003 0.000 0.285 369 I C 1.490 177.444 176.117 -0.271 0.000 1.080 369 I CA -0.540 60.638 61.300 -0.203 0.000 1.404 369 I CB 0.729 38.669 38.000 -0.101 0.000 1.403 369 I HN 0.289 nan 8.210 nan 0.000 0.539 370 H N 3.328 122.377 119.070 -0.034 0.000 2.525 370 H HA 0.066 4.620 4.556 -0.003 0.000 0.275 370 H C 0.697 175.932 175.328 -0.156 0.000 0.984 370 H CA 0.039 56.052 56.048 -0.060 0.000 1.264 370 H CB 0.121 29.860 29.762 -0.038 0.000 1.432 370 H HN 0.528 nan 8.280 nan 0.000 0.549 371 N N 0.954 119.618 118.700 -0.061 0.000 2.411 371 N HA -0.054 4.685 4.740 -0.003 0.000 0.261 371 N C 1.222 176.654 175.510 -0.131 0.000 1.248 371 N CA 1.366 54.342 53.050 -0.124 0.000 0.885 371 N CB 0.488 38.928 38.487 -0.078 0.000 1.062 371 N HN 0.598 nan 8.380 nan 0.000 0.471 372 G N 2.463 111.154 108.800 -0.182 0.000 2.179 372 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.260 372 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.260 372 G C 0.285 174.991 174.900 -0.323 0.000 0.977 372 G CA 0.282 45.254 45.100 -0.214 0.000 0.641 372 G HN 0.510 nan 8.290 nan 0.000 0.533 373 M N -0.142 119.329 119.600 -0.217 0.000 2.247 373 M HA 0.657 5.135 4.480 -0.003 0.000 0.326 373 M C 0.535 176.804 176.300 -0.052 0.000 1.134 373 M CA -1.014 54.211 55.300 -0.125 0.000 1.136 373 M CB 0.034 32.688 32.600 0.090 0.000 1.454 373 M HN 0.003 nan 8.290 nan 0.000 0.467 374 F N 0.215 120.379 119.950 0.355 0.000 2.403 374 F HA 0.404 4.929 4.527 -0.003 0.000 0.326 374 F C 0.132 176.195 175.800 0.438 0.000 1.081 374 F CA -0.511 57.754 58.000 0.441 0.000 1.041 374 F CB 0.475 39.653 39.000 0.297 0.000 1.234 374 F HN 0.280 nan 8.300 nan 0.000 0.503 375 F N 1.204 121.394 119.950 0.400 0.000 2.429 375 F HA 0.444 4.970 4.527 -0.003 0.000 0.348 375 F C 0.075 176.035 175.800 0.267 0.000 1.109 375 F CA 0.035 57.979 58.000 -0.093 0.000 1.232 375 F CB 0.516 39.328 39.000 -0.313 0.000 1.157 375 F HN 0.279 nan 8.300 nan 0.000 0.564 376 S N 2.182 117.722 115.700 -0.268 0.000 2.540 376 S HA 0.620 5.089 4.470 -0.003 0.000 0.275 376 S C -0.622 173.901 174.600 -0.127 0.000 1.123 376 S CA -0.829 57.402 58.200 0.052 0.000 0.907 376 S CB 1.851 65.174 63.200 0.206 0.000 1.081 376 S HN 0.755 nan 8.310 nan 0.000 0.476 377 T N -0.688 113.905 114.554 0.064 0.000 2.926 377 T HA 0.481 4.830 4.350 -0.003 0.000 0.289 377 T C 0.729 175.486 174.700 0.094 0.000 1.054 377 T CA -0.900 61.209 62.100 0.015 0.000 1.015 377 T CB 0.443 69.342 68.868 0.052 0.000 1.167 377 T HN 0.661 nan 8.240 nan 0.000 0.526 378 Y N 0.390 120.718 120.300 0.047 0.000 2.651 378 Y HA 0.075 4.624 4.550 -0.002 0.000 0.293 378 Y C 0.974 176.890 175.900 0.026 0.000 1.151 378 Y CA 0.934 59.046 58.100 0.020 0.000 1.362 378 Y CB -0.671 37.806 38.460 0.029 0.000 0.973 378 Y HN 0.675 nan 8.280 nan 0.000 0.561 379 D N -0.373 120.036 120.400 0.015 0.000 2.563 379 D HA 0.194 4.832 4.640 -0.003 0.000 0.237 379 D C -0.284 176.014 176.300 -0.003 0.000 1.282 379 D CA -0.329 53.674 54.000 0.006 0.000 0.816 379 D CB 0.101 40.854 40.800 -0.078 0.000 1.066 379 D HN 0.259 nan 8.370 nan 0.000 0.501 380 R N 1.167 121.680 120.500 0.022 0.000 2.912 380 R HA 0.188 4.526 4.340 -0.003 0.000 0.278 380 R C -1.946 174.351 176.300 -0.004 0.000 1.533 380 R CA -0.325 55.749 56.100 -0.044 0.000 1.061 380 R CB 0.397 30.657 30.300 -0.067 0.000 1.313 380 R HN -0.172 nan 8.270 nan 0.000 0.443 381 D N 2.213 122.591 120.400 -0.037 0.000 2.317 381 D HA 0.248 4.886 4.640 -0.003 0.000 0.252 381 D C -0.521 175.777 176.300 -0.004 0.000 1.174 381 D CA 0.209 54.207 54.000 -0.003 0.000 0.866 381 D CB 0.899 41.687 40.800 -0.021 0.000 1.127 381 D HN 0.539 nan 8.370 nan 0.000 0.467 382 N N 2.545 121.294 118.700 0.080 0.000 2.193 382 N HA 0.021 4.759 4.740 -0.003 0.000 0.236 382 N C -0.797 174.870 175.510 0.262 0.000 1.347 382 N CA -0.328 52.783 53.050 0.102 0.000 0.812 382 N CB 0.526 39.088 38.487 0.125 0.000 1.297 382 N HN 0.495 nan 8.380 nan 0.000 0.499 383 D N -1.109 119.435 120.400 0.240 0.000 2.393 383 D HA 0.217 4.856 4.640 -0.003 0.000 0.246 383 D C 1.539 178.006 176.300 0.280 0.000 1.275 383 D CA -0.297 53.882 54.000 0.298 0.000 0.979 383 D CB 0.296 41.260 40.800 0.273 0.000 1.101 383 D HN -0.033 nan 8.370 nan 0.000 0.505 384 G N -1.654 107.298 108.800 0.252 0.000 2.920 384 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.208 384 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.208 384 G C -0.274 174.752 174.900 0.210 0.000 1.159 384 G CA -0.478 44.735 45.100 0.189 0.000 0.784 384 G HN 0.413 nan 8.290 nan 0.000 0.535 385 W N 2.106 123.442 121.300 0.059 0.000 2.072 385 W HA 0.435 5.093 4.660 -0.004 0.000 0.413 385 W C 0.634 177.166 176.519 0.021 0.000 0.865 385 W CA -1.356 56.006 57.345 0.029 0.000 1.579 385 W CB -0.257 29.209 29.460 0.010 0.000 1.720 385 W HN 0.007 nan 8.180 nan 0.000 0.301 386 L N 2.844 124.239 121.223 0.286 0.000 2.551 386 L HA -0.074 4.264 4.340 -0.003 0.000 0.228 386 L C 1.770 178.688 176.870 0.081 0.000 1.153 386 L CA 0.491 55.419 54.840 0.146 0.000 0.851 386 L CB -0.935 41.195 42.059 0.118 0.000 0.959 386 L HN 0.071 nan 8.230 nan 0.000 0.451 387 T N -1.120 113.479 114.554 0.076 0.000 2.906 387 T HA -0.057 4.291 4.350 -0.003 0.000 0.320 387 T C 1.335 175.984 174.700 -0.084 0.000 1.088 387 T CA 0.142 62.228 62.100 -0.025 0.000 1.120 387 T CB 0.885 69.691 68.868 -0.103 0.000 1.000 387 T HN 0.165 nan 8.240 nan 0.000 0.550 388 S N 2.149 117.809 115.700 -0.068 0.000 2.558 388 S HA 0.060 4.528 4.470 -0.003 0.000 0.217 388 S C 0.420 174.960 174.600 -0.100 0.000 0.975 388 S CA -0.163 57.994 58.200 -0.071 0.000 0.912 388 S CB -0.117 63.057 63.200 -0.044 0.000 0.776 388 S HN 0.845 nan 8.310 nan 0.000 0.526 389 D N 2.112 122.429 120.400 -0.138 0.000 2.358 389 D HA 0.154 4.792 4.640 -0.003 0.000 0.258 389 D C -1.711 174.468 176.300 -0.202 0.000 1.223 389 D CA -1.895 52.010 54.000 -0.158 0.000 0.886 389 D CB 1.089 41.782 40.800 -0.178 0.000 1.120 389 D HN -0.032 nan 8.370 nan 0.000 0.482 390 P HA -0.086 nan 4.420 nan 0.000 0.218 390 P C 0.924 178.121 177.300 -0.171 0.000 1.148 390 P CA 0.929 63.944 63.100 -0.141 0.000 0.822 390 P CB 0.219 31.863 31.700 -0.093 0.000 0.784 391 R N -0.625 119.771 120.500 -0.173 0.000 2.316 391 R HA 0.025 4.364 4.340 -0.003 0.000 0.202 391 R C 0.398 176.531 176.300 -0.279 0.000 1.029 391 R CA 0.691 56.687 56.100 -0.173 0.000 1.018 391 R CB -0.155 30.075 30.300 -0.116 0.000 0.888 391 R HN 0.223 nan 8.270 nan 0.000 0.471 392 K N 1.359 121.489 120.400 -0.451 0.000 2.414 392 K HA 0.197 4.516 4.320 -0.003 0.000 0.251 392 K C -0.891 175.173 176.600 -0.894 0.000 1.037 392 K CA -0.129 55.623 56.287 -0.892 0.000 0.980 392 K CB 1.520 33.221 32.500 -1.332 0.000 1.280 392 K HN -0.041 nan 8.250 nan 0.000 0.451 393 Q N 0.715 120.220 119.800 -0.491 0.000 2.379 393 Q HA 0.260 4.598 4.340 -0.003 0.000 0.278 393 Q C -0.005 176.040 176.000 0.075 0.000 1.068 393 Q CA -0.798 54.914 55.803 -0.151 0.000 0.816 393 Q CB 1.834 30.491 28.738 -0.135 0.000 1.387 393 Q HN 0.524 nan 8.270 nan 0.000 0.413 394 c N -0.056 118.609 118.600 0.109 0.000 2.468 394 c HA 0.087 4.655 4.570 -0.003 0.000 0.277 394 c C 1.103 174.894 174.090 -0.499 0.000 1.400 394 c CA 0.392 56.641 56.329 -0.133 0.000 1.770 394 c CB 0.024 42.342 42.510 -0.319 0.000 1.905 394 c HN 0.676 nan 8.230 nan 0.000 0.519 395 S N 1.131 116.597 115.700 -0.391 0.000 2.577 395 S HA 0.372 4.841 4.470 -0.003 0.000 0.294 395 S C -0.172 174.387 174.600 -0.067 0.000 1.161 395 S CA -0.423 57.639 58.200 -0.230 0.000 1.143 395 S CB -0.214 62.914 63.200 -0.119 0.000 0.991 395 S HN 0.258 nan 8.310 nan 0.000 0.475 396 K N 2.057 122.386 120.400 -0.119 0.000 2.362 396 K HA 0.305 4.624 4.320 -0.003 0.000 0.245 396 K C 0.344 176.834 176.600 -0.184 0.000 1.040 396 K CA -0.736 55.394 56.287 -0.261 0.000 0.961 396 K CB 0.197 32.198 32.500 -0.832 0.000 1.252 396 K HN 0.727 nan 8.250 nan 0.000 0.503 397 E N 1.370 121.409 120.200 -0.269 0.000 2.465 397 E HA -0.168 4.180 4.350 -0.003 0.000 0.260 397 E C -0.381 175.953 176.600 -0.442 0.000 0.980 397 E CA 0.599 56.618 56.400 -0.636 0.000 0.927 397 E CB 0.115 29.628 29.700 -0.311 0.000 0.934 397 E HN 0.467 nan 8.360 nan 0.000 0.459 398 D N 1.952 121.835 120.400 -0.861 0.000 3.041 398 D HA -0.124 4.514 4.640 -0.003 0.000 0.220 398 D C -0.451 175.872 176.300 0.038 0.000 1.157 398 D CA 1.039 54.914 54.000 -0.207 0.000 0.876 398 D CB -0.944 39.791 40.800 -0.109 0.000 1.107 398 D HN 0.568 nan 8.370 nan 0.000 0.422 399 G N -0.134 108.726 108.800 0.100 0.000 2.348 399 G HA2 0.573 4.531 3.960 -0.003 0.000 0.312 399 G HA3 0.573 4.531 3.960 -0.003 0.000 0.312 399 G C 0.644 175.724 174.900 0.300 0.000 1.126 399 G CA 0.146 45.365 45.100 0.199 0.000 0.865 399 G HN 0.224 nan 8.290 nan 0.000 0.474 400 G N 0.202 109.162 108.800 0.267 0.000 2.432 400 G HA2 0.476 4.434 3.960 -0.003 0.000 0.239 400 G HA3 0.476 4.434 3.960 -0.003 0.000 0.239 400 G C 0.676 175.647 174.900 0.119 0.000 1.291 400 G CA 0.253 45.529 45.100 0.294 0.000 0.863 400 G HN 0.819 nan 8.290 nan 0.000 0.560 401 G N 0.591 109.239 108.800 -0.254 0.000 2.380 401 G HA2 0.461 4.419 3.960 -0.003 0.000 0.262 401 G HA3 0.461 4.419 3.960 -0.003 0.000 0.262 401 G C -0.582 173.690 174.900 -1.048 0.000 1.243 401 G CA -0.501 44.003 45.100 -0.993 0.000 0.865 401 G HN 0.651 nan 8.290 nan 0.000 0.513 402 W N 3.198 123.592 121.300 -1.510 0.000 2.989 402 W HA 0.331 4.991 4.660 -0.001 0.000 0.344 402 W C -1.341 174.538 176.519 -1.066 0.000 1.233 402 W CA -1.445 55.133 57.345 -1.277 0.000 1.187 402 W CB 1.105 29.995 29.460 -0.950 0.000 1.443 402 W HN 0.429 nan 8.180 nan 0.000 0.573 403 W N 4.723 125.276 121.300 -1.245 0.000 2.081 403 W HA 0.167 4.825 4.660 -0.003 0.000 0.433 403 W C -0.876 175.493 176.519 -0.251 0.000 0.876 403 W CA -0.121 56.867 57.345 -0.594 0.000 1.631 403 W CB -0.862 28.257 29.460 -0.568 0.000 1.757 403 W HN 0.111 nan 8.180 nan 0.000 0.298 404 Y N 1.821 122.263 120.300 0.238 0.000 2.298 404 Y HA 0.134 4.682 4.550 -0.003 0.000 0.329 404 Y C 0.878 176.895 175.900 0.194 0.000 1.293 404 Y CA 0.035 58.326 58.100 0.318 0.000 1.388 404 Y CB 0.758 39.373 38.460 0.258 0.000 1.309 404 Y HN 0.205 nan 8.280 nan 0.000 0.544 405 N N 1.213 120.074 118.700 0.270 0.000 2.812 405 N HA 0.162 4.900 4.740 -0.003 0.000 0.262 405 N C -1.045 174.460 175.510 -0.008 0.000 1.241 405 N CA -0.630 52.475 53.050 0.092 0.000 0.854 405 N CB 0.496 38.960 38.487 -0.039 0.000 1.506 405 N HN 0.539 nan 8.380 nan 0.000 0.576 406 R N 2.286 122.760 120.500 -0.043 0.000 3.502 406 R HA -0.228 4.110 4.340 -0.003 0.000 0.266 406 R C 0.345 176.465 176.300 -0.300 0.000 1.077 406 R CA 1.035 56.945 56.100 -0.317 0.000 0.718 406 R CB -2.827 27.282 30.300 -0.318 0.000 1.120 406 R HN 0.975 nan 8.270 nan 0.000 0.457 407 c N -3.179 115.403 118.600 -0.029 0.000 5.747 407 c HA -0.221 4.347 4.570 -0.003 0.000 0.320 407 c C 0.578 174.944 174.090 0.460 0.000 2.376 407 c CA 1.040 57.503 56.329 0.223 0.000 2.148 407 c CB -1.220 41.307 42.510 0.028 0.000 3.235 407 c HN 0.915 nan 8.230 nan 0.000 0.350 408 H N -0.311 118.857 119.070 0.163 0.000 2.902 408 H HA 0.620 5.174 4.556 -0.003 0.000 0.297 408 H C -0.168 175.227 175.328 0.111 0.000 1.406 408 H CA 0.111 56.301 56.048 0.237 0.000 1.134 408 H CB 1.094 31.130 29.762 0.456 0.000 1.833 408 H HN 1.330 nan 8.280 nan 0.000 0.527 409 A N 0.079 123.173 122.820 0.457 0.000 2.242 409 A HA 0.731 5.050 4.320 -0.003 0.000 0.205 409 A C 0.415 178.024 177.584 0.042 0.000 1.353 409 A CA 0.662 52.781 52.037 0.137 0.000 1.005 409 A CB 0.393 19.425 19.000 0.052 0.000 1.127 409 A HN 1.244 nan 8.150 nan 0.000 0.498 410 A N -0.293 122.587 122.820 0.101 0.000 2.605 410 A HA 0.644 4.963 4.320 -0.003 0.000 0.294 410 A C -1.678 175.538 177.584 -0.614 0.000 1.062 410 A CA -0.344 51.483 52.037 -0.350 0.000 0.682 410 A CB 0.917 19.344 19.000 -0.955 0.000 1.278 410 A HN 0.313 nan 8.150 nan 0.000 0.410 411 N N 1.397 119.669 118.700 -0.713 0.000 2.793 411 N HA 0.343 5.082 4.740 -0.003 0.000 0.251 411 N C -2.572 172.519 175.510 -0.698 0.000 1.308 411 N CA -1.213 51.175 53.050 -1.102 0.000 0.781 411 N CB 2.097 40.070 38.487 -0.856 0.000 1.439 411 N HN 0.223 nan 8.380 nan 0.000 0.562 412 P HA 0.088 nan 4.420 nan 0.000 0.242 412 P C -0.196 176.926 177.300 -0.296 0.000 1.197 412 P CA 0.535 63.430 63.100 -0.342 0.000 0.765 412 P CB 0.441 32.016 31.700 -0.209 0.000 0.936 413 N N -0.416 118.092 118.700 -0.319 0.000 2.184 413 N HA 0.106 4.844 4.740 -0.003 0.000 0.206 413 N C 1.207 176.699 175.510 -0.029 0.000 1.151 413 N CA 0.108 53.100 53.050 -0.097 0.000 0.878 413 N CB 0.160 38.737 38.487 0.150 0.000 1.014 413 N HN 0.090 nan 8.380 nan 0.000 0.512 414 G N 0.377 109.101 108.800 -0.126 0.000 2.683 414 G HA2 0.082 4.040 3.960 -0.003 0.000 0.260 414 G HA3 0.082 4.040 3.960 -0.003 0.000 0.260 414 G C 0.271 175.174 174.900 0.005 0.000 1.238 414 G CA -0.458 44.619 45.100 -0.039 0.000 0.934 414 G HN 0.070 nan 8.290 nan 0.000 0.534 415 R N -0.675 119.838 120.500 0.023 0.000 2.522 415 R HA -0.037 4.301 4.340 -0.003 0.000 0.284 415 R C -0.838 175.393 176.300 -0.116 0.000 1.032 415 R CA -0.104 55.953 56.100 -0.071 0.000 1.049 415 R CB 0.414 30.575 30.300 -0.230 0.000 0.956 415 R HN 0.532 nan 8.270 nan 0.000 0.422 416 Y N 4.016 124.208 120.300 -0.178 0.000 2.620 416 Y HA 0.039 4.587 4.550 -0.003 0.000 0.352 416 Y C -0.641 175.187 175.900 -0.120 0.000 1.140 416 Y CA -0.118 57.939 58.100 -0.072 0.000 1.529 416 Y CB -0.223 38.251 38.460 0.023 0.000 1.321 416 Y HN 0.373 nan 8.280 nan 0.000 0.501 417 Y N 4.458 124.615 120.300 -0.239 0.000 2.335 417 Y HA 0.011 4.557 4.550 -0.005 0.000 0.331 417 Y C 0.283 176.066 175.900 -0.196 0.000 1.094 417 Y CA -0.424 57.534 58.100 -0.236 0.000 1.253 417 Y CB 0.436 38.571 38.460 -0.542 0.000 1.203 417 Y HN 0.577 nan 8.280 nan 0.000 0.508 418 W N 4.132 125.358 121.300 -0.123 0.000 2.266 418 W HA 0.362 5.016 4.660 -0.010 0.000 0.317 418 W C 0.677 176.686 176.519 -0.849 0.000 1.310 418 W CA 0.748 57.907 57.345 -0.309 0.000 1.207 418 W CB 1.070 30.498 29.460 -0.054 0.000 1.199 418 W HN 0.838 nan 8.180 nan 0.000 0.544 419 G N 2.923 110.229 108.800 -2.490 0.000 2.217 419 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.246 419 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.246 419 G C 0.867 174.599 174.900 -1.947 0.000 0.990 419 G CA 0.583 44.508 45.100 -1.958 0.000 0.627 419 G HN 1.752 nan 8.290 nan 0.000 0.522 420 G N -0.541 107.122 108.800 -1.895 0.000 5.219 420 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.267 420 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.267 420 G C 0.322 174.681 174.900 -0.902 0.000 1.495 420 G CA 0.860 45.078 45.100 -1.471 0.000 0.988 420 G HN 1.270 nan 8.290 nan 0.000 0.707 421 Q N 1.705 121.184 119.800 -0.534 0.000 2.311 421 Q HA 0.530 4.869 4.340 -0.003 0.000 0.272 421 Q C -0.373 175.635 176.000 0.014 0.000 1.012 421 Q CA 0.454 56.204 55.803 -0.089 0.000 0.891 421 Q CB 0.800 29.552 28.738 0.023 0.000 1.201 421 Q HN 0.901 nan 8.270 nan 0.000 0.391 422 Y N -1.783 118.458 120.300 -0.098 0.000 2.571 422 Y HA 0.671 5.218 4.550 -0.006 0.000 0.341 422 Y C -0.558 175.395 175.900 0.089 0.000 1.076 422 Y CA -1.282 56.758 58.100 -0.100 0.000 1.029 422 Y CB 0.749 38.963 38.460 -0.409 0.000 1.308 422 Y HN 0.441 nan 8.280 nan 0.000 0.461 423 T N -1.174 113.380 114.554 0.001 0.000 2.949 423 T HA 0.234 4.582 4.350 -0.003 0.000 0.287 423 T C 0.861 175.425 174.700 -0.227 0.000 1.034 423 T CA -0.449 61.483 62.100 -0.281 0.000 1.018 423 T CB 1.043 69.686 68.868 -0.376 0.000 1.135 423 T HN 1.114 nan 8.240 nan 0.000 0.532 424 W N 1.773 122.661 121.300 -0.686 0.000 2.321 424 W HA -0.153 4.508 4.660 0.003 0.000 0.306 424 W C 0.327 176.864 176.519 0.031 0.000 1.217 424 W CA 1.759 58.921 57.345 -0.305 0.000 1.257 424 W CB -1.378 27.828 29.460 -0.424 0.000 1.145 424 W HN 0.710 nan 8.180 nan 0.000 0.509 425 D N 0.002 119.698 120.400 -1.173 0.000 2.352 425 D HA -0.040 4.598 4.640 -0.003 0.000 0.232 425 D C 1.731 177.810 176.300 -0.367 0.000 1.055 425 D CA 0.680 54.083 54.000 -0.996 0.000 0.891 425 D CB -0.722 39.146 40.800 -1.554 0.000 0.897 425 D HN 0.259 nan 8.370 nan 0.000 0.529 426 M N -0.198 119.326 119.600 -0.127 0.000 2.638 426 M HA 0.280 4.758 4.480 -0.003 0.000 0.256 426 M C 0.837 177.277 176.300 0.233 0.000 1.282 426 M CA -0.072 55.269 55.300 0.069 0.000 1.155 426 M CB 0.570 33.262 32.600 0.154 0.000 1.345 426 M HN 0.004 nan 8.290 nan 0.000 0.523 427 A N 1.416 124.445 122.820 0.348 0.000 2.440 427 A HA 0.075 4.394 4.320 -0.003 0.000 0.251 427 A C 1.154 178.860 177.584 0.205 0.000 1.089 427 A CA -0.000 52.279 52.037 0.403 0.000 0.779 427 A CB 0.291 19.609 19.000 0.531 0.000 1.022 427 A HN 0.433 nan 8.150 nan 0.000 0.492 428 K N 1.022 121.463 120.400 0.069 0.000 2.059 428 K HA -0.219 4.100 4.320 -0.003 0.000 0.212 428 K C 0.666 177.113 176.600 -0.255 0.000 1.050 428 K CA 2.223 58.393 56.287 -0.195 0.000 0.927 428 K CB -0.199 32.039 32.500 -0.437 0.000 0.714 428 K HN 0.892 nan 8.250 nan 0.000 0.447 429 H N -1.738 117.427 119.070 0.158 0.000 2.542 429 H HA 0.196 4.751 4.556 -0.002 0.000 0.283 429 H C 0.620 176.083 175.328 0.226 0.000 1.059 429 H CA 0.519 56.659 56.048 0.154 0.000 1.162 429 H CB 0.965 30.797 29.762 0.116 0.000 1.539 429 H HN 0.539 nan 8.280 nan 0.000 0.543 430 G N 2.583 111.605 108.800 0.370 0.000 2.246 430 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.273 430 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.273 430 G C 0.443 175.683 174.900 0.568 0.000 1.055 430 G CA 0.691 46.086 45.100 0.491 0.000 0.851 430 G HN 0.585 nan 8.290 nan 0.000 0.500 431 T N -3.520 111.320 114.554 0.477 0.000 2.926 431 T HA 0.608 4.956 4.350 -0.003 0.000 0.289 431 T C -0.305 174.334 174.700 -0.102 0.000 1.054 431 T CA -0.273 62.003 62.100 0.292 0.000 1.015 431 T CB 2.337 71.362 68.868 0.262 0.000 1.167 431 T HN -0.083 nan 8.240 nan 0.000 0.526 432 D N 0.956 121.177 120.400 -0.298 0.000 3.057 432 D HA 0.175 4.813 4.640 -0.003 0.000 0.246 432 D C 0.566 176.828 176.300 -0.063 0.000 1.238 432 D CA -0.479 53.171 54.000 -0.584 0.000 0.949 432 D CB -0.345 40.133 40.800 -0.537 0.000 1.086 432 D HN 0.592 nan 8.370 nan 0.000 0.487 433 D N -1.113 119.324 120.400 0.063 0.000 2.336 433 D HA 0.037 4.676 4.640 -0.003 0.000 0.229 433 D C 1.102 177.468 176.300 0.110 0.000 1.061 433 D CA -0.330 53.740 54.000 0.117 0.000 0.875 433 D CB -0.228 40.690 40.800 0.197 0.000 0.904 433 D HN 0.200 nan 8.370 nan 0.000 0.525 434 G N -0.158 108.700 108.800 0.097 0.000 2.553 434 G HA2 0.316 4.274 3.960 -0.003 0.000 0.278 434 G HA3 0.316 4.274 3.960 -0.003 0.000 0.278 434 G C -0.088 174.803 174.900 -0.015 0.000 1.349 434 G CA -0.653 44.478 45.100 0.052 0.000 1.037 434 G HN 0.090 nan 8.290 nan 0.000 0.508 435 V N 1.459 121.360 119.914 -0.020 0.000 2.149 435 V HA 0.202 4.320 4.120 -0.003 0.000 0.245 435 V C 0.783 176.903 176.094 0.044 0.000 1.349 435 V CA -0.356 61.916 62.300 -0.047 0.000 1.289 435 V CB -0.744 31.044 31.823 -0.057 0.000 1.401 435 V HN 0.577 nan 8.190 nan 0.000 0.501 436 V N 0.063 119.989 119.914 0.020 0.000 2.863 436 V HA 0.628 4.746 4.120 -0.003 0.000 0.307 436 V C -0.484 175.727 176.094 0.195 0.000 1.061 436 V CA -0.710 61.668 62.300 0.129 0.000 1.024 436 V CB 2.231 34.113 31.823 0.099 0.000 1.049 436 V HN 0.768 nan 8.190 nan 0.000 0.471 437 W N 4.969 126.339 121.300 0.116 0.000 2.113 437 W HA 0.381 5.039 4.660 -0.004 0.000 0.290 437 W C 0.292 176.914 176.519 0.172 0.000 1.033 437 W CA -0.766 56.665 57.345 0.143 0.000 1.156 437 W CB 1.605 31.181 29.460 0.194 0.000 1.109 437 W HN 0.778 nan 8.180 nan 0.000 0.290 438 M N 1.499 121.140 119.600 0.067 0.000 2.073 438 M HA -0.293 4.186 4.480 -0.003 0.000 0.258 438 M C 1.668 178.060 176.300 0.153 0.000 1.070 438 M CA 2.127 57.479 55.300 0.086 0.000 1.103 438 M CB -0.477 32.128 32.600 0.008 0.000 1.321 438 M HN 0.256 nan 8.290 nan 0.000 0.405 439 N N -1.065 117.720 118.700 0.141 0.000 2.503 439 N HA -0.193 4.545 4.740 -0.003 0.000 0.189 439 N C 0.969 176.744 175.510 0.443 0.000 1.048 439 N CA 1.038 54.237 53.050 0.250 0.000 0.905 439 N CB 0.032 38.659 38.487 0.233 0.000 0.951 439 N HN 0.442 nan 8.380 nan 0.000 0.446 440 W N 1.255 122.757 121.300 0.336 0.000 4.389 440 W HA 0.254 4.914 4.660 0.000 0.000 0.235 440 W C 1.255 177.831 176.519 0.095 0.000 3.208 440 W CA 0.250 57.720 57.345 0.209 0.000 1.549 440 W CB -0.544 29.030 29.460 0.190 0.000 2.019 440 W HN -0.450 nan 8.180 nan 0.000 0.401 441 K N 1.740 121.943 120.400 -0.329 0.000 2.616 441 K HA 0.245 4.563 4.320 -0.003 0.000 0.192 441 K C 0.586 177.020 176.600 -0.276 0.000 1.031 441 K CA 1.038 56.931 56.287 -0.657 0.000 1.004 441 K CB -0.792 31.128 32.500 -0.967 0.000 0.810 441 K HN 0.545 nan 8.250 nan 0.000 0.497 442 G N -0.126 108.643 108.800 -0.050 0.000 2.627 442 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.214 442 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.214 442 G C 0.549 175.499 174.900 0.084 0.000 1.331 442 G CA -0.031 45.078 45.100 0.015 0.000 0.891 442 G HN 0.131 nan 8.290 nan 0.000 0.539 443 S N -1.363 114.393 115.700 0.094 0.000 2.341 443 S HA 0.050 4.518 4.470 -0.003 0.000 0.204 443 S C 1.035 175.628 174.600 -0.012 0.000 1.038 443 S CA 1.807 60.053 58.200 0.077 0.000 1.013 443 S CB -0.203 63.102 63.200 0.176 0.000 0.994 443 S HN 0.662 nan 8.310 nan 0.000 0.430 444 W N 1.883 123.096 121.300 -0.146 0.000 1.303 444 W HA 0.393 5.052 4.660 -0.002 0.000 0.478 444 W C -0.724 175.626 176.519 -0.281 0.000 0.604 444 W CA -0.340 56.712 57.345 -0.488 0.000 2.319 444 W CB -0.955 28.128 29.460 -0.629 0.000 1.443 444 W HN 0.297 nan 8.180 nan 0.000 0.249 445 Y N 0.807 121.130 120.300 0.038 0.000 2.332 445 Y HA 0.382 4.930 4.550 -0.004 0.000 0.325 445 Y C -0.334 175.722 175.900 0.260 0.000 1.054 445 Y CA -1.181 57.018 58.100 0.166 0.000 1.119 445 Y CB 1.400 39.890 38.460 0.051 0.000 1.168 445 Y HN -0.172 nan 8.280 nan 0.000 0.439 446 S N 7.099 122.790 115.700 -0.015 0.000 2.475 446 S HA 0.517 4.985 4.470 -0.003 0.000 0.281 446 S C -0.180 174.455 174.600 0.059 0.000 1.198 446 S CA -0.847 57.361 58.200 0.013 0.000 1.063 446 S CB 0.111 63.254 63.200 -0.097 0.000 0.972 446 S HN 0.621 nan 8.310 nan 0.000 0.486 447 M N 4.081 123.770 119.600 0.149 0.000 2.245 447 M HA 0.209 4.688 4.480 -0.003 0.000 0.330 447 M C 1.581 177.776 176.300 -0.176 0.000 1.098 447 M CA 0.307 55.693 55.300 0.143 0.000 1.172 447 M CB -0.076 32.607 32.600 0.137 0.000 1.467 447 M HN 0.788 nan 8.290 nan 0.000 0.454 448 R N 1.003 121.171 120.500 -0.552 0.000 2.100 448 R HA 0.063 4.401 4.340 -0.003 0.000 0.220 448 R C -0.105 175.938 176.300 -0.427 0.000 1.091 448 R CA 1.112 56.551 56.100 -1.101 0.000 0.986 448 R CB 0.562 29.866 30.300 -1.659 0.000 0.888 448 R HN 0.560 nan 8.270 nan 0.000 0.444 449 K N 0.259 120.505 120.400 -0.258 0.000 2.427 449 K HA 0.337 4.655 4.320 -0.003 0.000 0.252 449 K C -1.509 175.029 176.600 -0.103 0.000 0.931 449 K CA -0.701 55.502 56.287 -0.140 0.000 0.793 449 K CB 2.370 34.775 32.500 -0.159 0.000 1.211 449 K HN -0.126 nan 8.250 nan 0.000 0.426 450 M N 1.683 121.230 119.600 -0.087 0.000 2.284 450 M HA 0.343 4.822 4.480 -0.003 0.000 0.281 450 M C -1.856 174.384 176.300 -0.100 0.000 1.083 450 M CA -0.086 55.157 55.300 -0.095 0.000 0.965 450 M CB 2.110 34.672 32.600 -0.063 0.000 1.717 450 M HN 0.624 nan 8.290 nan 0.000 0.479 451 S N 4.296 119.926 115.700 -0.117 0.000 2.607 451 S HA 0.923 5.392 4.470 -0.003 0.000 0.273 451 S C -1.129 173.417 174.600 -0.089 0.000 1.148 451 S CA -0.979 57.158 58.200 -0.106 0.000 0.833 451 S CB 1.877 64.995 63.200 -0.136 0.000 1.130 451 S HN 0.803 nan 8.310 nan 0.000 0.470 452 M N 1.900 121.470 119.600 -0.051 0.000 2.106 452 M HA 0.455 4.933 4.480 -0.003 0.000 0.288 452 M C -0.830 175.457 176.300 -0.021 0.000 0.941 452 M CA -0.343 54.947 55.300 -0.017 0.000 0.934 452 M CB 2.152 34.822 32.600 0.116 0.000 1.551 452 M HN 0.654 nan 8.290 nan 0.000 0.437 453 K N 2.610 122.976 120.400 -0.056 0.000 2.245 453 K HA 0.871 5.189 4.320 -0.003 0.000 0.234 453 K C -0.959 175.777 176.600 0.227 0.000 1.021 453 K CA -0.863 55.462 56.287 0.063 0.000 0.898 453 K CB 2.401 34.865 32.500 -0.061 0.000 1.163 453 K HN 0.543 nan 8.250 nan 0.000 0.459 454 I N 0.532 121.361 120.570 0.433 0.000 2.775 454 I HA 0.354 4.522 4.170 -0.003 0.000 0.295 454 I C -1.138 175.173 176.117 0.324 0.000 1.287 454 I CA -0.734 60.819 61.300 0.420 0.000 1.029 454 I CB 2.317 40.488 38.000 0.286 0.000 1.282 454 I HN 0.448 nan 8.210 nan 0.000 0.426 455 R N 5.518 126.124 120.500 0.178 0.000 2.604 455 R HA 0.461 4.800 4.340 -0.003 0.000 0.270 455 R C -2.989 173.237 176.300 -0.124 0.000 1.052 455 R CA -1.798 54.180 56.100 -0.203 0.000 0.902 455 R CB 3.059 32.859 30.300 -0.834 0.000 1.233 455 R HN 0.120 nan 8.270 nan 0.000 0.455 456 P HA 0.081 nan 4.420 nan 0.000 0.270 456 P C -0.978 176.078 177.300 -0.407 0.000 1.242 456 P CA 0.075 63.016 63.100 -0.264 0.000 0.768 456 P CB -0.011 31.459 31.700 -0.383 0.000 0.820 457 F N 5.207 125.028 119.950 -0.216 0.000 2.420 457 F HA 0.407 4.932 4.527 -0.003 0.000 0.352 457 F C -0.529 175.262 175.800 -0.015 0.000 1.108 457 F CA -0.187 57.730 58.000 -0.138 0.000 1.162 457 F CB 0.176 39.192 39.000 0.028 0.000 1.118 457 F HN 0.159 nan 8.300 nan 0.000 0.510 458 F N 6.400 126.026 119.950 -0.540 0.000 2.415 458 F HA 0.458 4.984 4.527 -0.002 0.000 0.348 458 F C -1.387 174.202 175.800 -0.352 0.000 1.119 458 F CA -3.051 54.759 58.000 -0.316 0.000 1.069 458 F CB -0.120 38.722 39.000 -0.264 0.000 1.124 458 F HN 0.442 nan 8.300 nan 0.000 0.472 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.203 63.100 0.172 0.000 0.800 459 P CB 0.000 31.773 31.700 0.122 0.000 0.726