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 1k7l_1_C DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSG KASNNPPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLVAN GIQNKEAEVR IFHCCQCTSV ETVTELTEFA KAIPGFANLD DATA SEQUENCE LNDQVTLLKY GVYEAIFAML SSVMNKDGML VAYGNGFITR EFLKSLRKPF DATA SEQUENCE CDIMEPKFDF AMKFNALELD DSDISLFVAA IICCGDRPGL LNVGHIEKMQ DATA SEQUENCE EGIVHVLRLH LQSNHPDDIF LFPKLLQKMA DLRQLVTEHA QLVQIIKKTE DATA SEQUENCE SDAALHPLLQ EIYRDMY 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 202 D HA 0.000 nan 4.640 nan 0.000 0.175 202 D C 0.000 176.328 176.300 0.047 0.000 2.045 202 D CA 0.000 54.024 54.000 0.040 0.000 0.868 202 D CB 0.000 40.820 40.800 0.034 0.000 0.688 203 L N 2.075 123.331 121.223 0.054 0.000 2.187 203 L HA -0.040 4.255 4.340 -0.074 0.000 0.213 203 L C 1.950 178.863 176.870 0.072 0.000 1.100 203 L CA 2.028 56.909 54.840 0.069 0.000 0.765 203 L CB -0.127 41.986 42.059 0.089 0.000 0.904 203 L HN -0.062 nan 8.230 nan 0.000 0.437 204 K N -0.832 119.606 120.400 0.063 0.000 2.211 204 K HA -0.009 4.267 4.320 -0.074 0.000 0.201 204 K C 2.268 178.900 176.600 0.054 0.000 1.052 204 K CA 0.993 57.312 56.287 0.055 0.000 0.973 204 K CB -0.148 32.381 32.500 0.048 0.000 0.766 204 K HN 0.515 nan 8.250 nan 0.000 0.466 205 S N 0.582 116.313 115.700 0.053 0.000 2.442 205 S HA -0.166 4.260 4.470 -0.074 0.000 0.236 205 S C 1.878 176.514 174.600 0.059 0.000 1.007 205 S CA 1.078 59.311 58.200 0.055 0.000 0.965 205 S CB -0.520 62.708 63.200 0.048 0.000 0.773 205 S HN 0.314 nan 8.310 nan 0.000 0.504 206 L N 2.271 123.526 121.223 0.054 0.000 2.043 206 L HA -0.032 4.263 4.340 -0.074 0.000 0.212 206 L C 2.670 179.574 176.870 0.058 0.000 1.075 206 L CA 1.885 56.757 54.840 0.052 0.000 0.752 206 L CB -1.324 40.766 42.059 0.051 0.000 0.891 206 L HN 0.363 nan 8.230 nan 0.000 0.432 207 A N -0.445 122.401 122.820 0.044 0.000 1.917 207 A HA -0.273 4.003 4.320 -0.074 0.000 0.219 207 A C 2.267 179.900 177.584 0.082 0.000 1.182 207 A CA 2.242 54.287 52.037 0.013 0.000 0.633 207 A CB -0.556 18.423 19.000 -0.035 0.000 0.819 207 A HN 0.613 nan 8.150 nan 0.000 0.448 208 K N -0.713 119.751 120.400 0.107 0.000 2.002 208 K HA -0.121 4.155 4.320 -0.074 0.000 0.209 208 K C 2.284 178.978 176.600 0.157 0.000 1.048 208 K CA 1.196 57.579 56.287 0.159 0.000 0.930 208 K CB -0.284 32.286 32.500 0.116 0.000 0.714 208 K HN 0.314 nan 8.250 nan 0.000 0.438 209 R N 1.208 121.773 120.500 0.108 0.000 2.103 209 R HA -0.136 4.160 4.340 -0.074 0.000 0.234 209 R C 2.429 178.807 176.300 0.129 0.000 1.132 209 R CA 1.608 57.760 56.100 0.088 0.000 0.925 209 R CB -1.062 29.270 30.300 0.054 0.000 0.842 209 R HN 0.270 nan 8.270 nan 0.000 0.430 210 I N 0.038 120.694 120.570 0.143 0.000 2.194 210 I HA -0.333 3.793 4.170 -0.074 0.000 0.246 210 I C 2.557 178.923 176.117 0.416 0.000 1.093 210 I CA 1.486 62.928 61.300 0.236 0.000 1.355 210 I CB -0.489 37.629 38.000 0.196 0.000 1.046 210 I HN 0.121 nan 8.210 nan 0.000 0.413 211 Y N 1.890 122.284 120.300 0.157 0.000 2.224 211 Y HA -0.217 4.309 4.550 -0.040 0.000 0.289 211 Y C 2.386 178.420 175.900 0.222 0.000 1.146 211 Y CA 1.476 59.664 58.100 0.146 0.000 1.182 211 Y CB -0.409 38.080 38.460 0.048 0.000 0.983 211 Y HN 0.232 nan 8.280 nan 0.000 0.524 212 E N -0.313 119.946 120.200 0.098 0.000 2.047 212 E HA -0.152 4.153 4.350 -0.074 0.000 0.191 212 E C 2.412 179.057 176.600 0.075 0.000 0.987 212 E CA 0.986 57.379 56.400 -0.013 0.000 0.799 212 E CB -0.353 29.356 29.700 0.016 0.000 0.752 212 E HN 0.474 nan 8.360 nan 0.000 0.449 213 A N 0.899 123.822 122.820 0.170 0.000 1.940 213 A HA -0.244 4.032 4.320 -0.074 0.000 0.219 213 A C 2.042 179.825 177.584 0.332 0.000 1.176 213 A CA 1.549 53.709 52.037 0.205 0.000 0.631 213 A CB -0.807 18.300 19.000 0.179 0.000 0.814 213 A HN 0.422 nan 8.150 nan 0.000 0.446 214 Y N 0.305 120.813 120.300 0.347 0.000 2.145 214 Y HA -0.131 4.381 4.550 -0.063 0.000 0.286 214 Y C 1.965 177.960 175.900 0.158 0.000 1.145 214 Y CA 1.914 60.161 58.100 0.246 0.000 1.148 214 Y CB -0.257 38.346 38.460 0.238 0.000 0.981 214 Y HN 0.206 nan 8.280 nan 0.000 0.507 215 L N 0.315 121.659 121.223 0.201 0.000 2.201 215 L HA -0.179 4.117 4.340 -0.074 0.000 0.212 215 L C 2.351 179.192 176.870 -0.048 0.000 1.105 215 L CA 1.663 56.524 54.840 0.035 0.000 0.775 215 L CB -0.451 41.537 42.059 -0.119 0.000 0.913 215 L HN 0.176 nan 8.230 nan 0.000 0.440 216 K N 0.268 120.631 120.400 -0.063 0.000 2.116 216 K HA -0.063 4.213 4.320 -0.074 0.000 0.203 216 K C 1.667 178.163 176.600 -0.174 0.000 1.052 216 K CA 1.250 57.482 56.287 -0.092 0.000 0.952 216 K CB 0.012 32.474 32.500 -0.063 0.000 0.729 216 K HN 0.176 nan 8.250 nan 0.000 0.446 217 N N -0.572 117.942 118.700 -0.309 0.000 2.422 217 N HA 0.038 4.734 4.740 -0.074 0.000 0.181 217 N C -0.704 174.344 175.510 -0.771 0.000 1.080 217 N CA 0.432 53.144 53.050 -0.562 0.000 0.893 217 N CB 0.360 38.426 38.487 -0.702 0.000 0.973 217 N HN 0.063 nan 8.380 nan 0.000 0.456 218 F N 0.323 120.105 119.950 -0.280 0.000 2.520 218 F HA 0.431 4.937 4.527 -0.035 0.000 0.322 218 F C 1.316 176.999 175.800 -0.195 0.000 1.103 218 F CA -1.072 56.746 58.000 -0.304 0.000 0.926 218 F CB 1.250 39.915 39.000 -0.560 0.000 1.154 218 F HN -0.279 nan 8.300 nan 0.000 0.453 219 N N 1.215 119.953 118.700 0.064 0.000 2.245 219 N HA -0.015 4.681 4.740 -0.074 0.000 0.185 219 N C 0.502 176.052 175.510 0.066 0.000 1.036 219 N CA 0.819 53.896 53.050 0.045 0.000 0.857 219 N CB 0.034 38.547 38.487 0.045 0.000 1.015 219 N HN 0.499 nan 8.380 nan 0.000 0.436 220 M N 2.702 122.352 119.600 0.083 0.000 2.108 220 M HA 0.112 4.548 4.480 -0.074 0.000 0.347 220 M C -0.817 175.511 176.300 0.046 0.000 1.326 220 M CA -0.387 54.958 55.300 0.075 0.000 1.126 220 M CB 0.068 32.715 32.600 0.080 0.000 1.606 220 M HN 0.122 nan 8.290 nan 0.000 0.462 221 N N 2.810 121.557 118.700 0.078 0.000 2.531 221 N HA 0.401 5.096 4.740 -0.074 0.000 0.290 221 N C 0.152 175.736 175.510 0.123 0.000 1.257 221 N CA -0.942 52.179 53.050 0.119 0.000 0.863 221 N CB 0.647 39.255 38.487 0.202 0.000 1.320 221 N HN 0.553 nan 8.380 nan 0.000 0.538 222 K N -0.527 119.961 120.400 0.147 0.000 2.074 222 K HA -0.152 4.124 4.320 -0.074 0.000 0.209 222 K C 1.283 177.946 176.600 0.105 0.000 1.048 222 K CA 1.574 57.933 56.287 0.120 0.000 0.926 222 K CB -0.340 32.231 32.500 0.118 0.000 0.713 222 K HN 0.423 nan 8.250 nan 0.000 0.444 223 V N 1.455 121.436 119.914 0.112 0.000 2.261 223 V HA -0.280 3.796 4.120 -0.074 0.000 0.246 223 V C 2.103 178.247 176.094 0.083 0.000 1.047 223 V CA 1.918 64.274 62.300 0.093 0.000 1.015 223 V CB -0.415 31.468 31.823 0.100 0.000 0.642 223 V HN 0.355 nan 8.190 nan 0.000 0.446 224 K N 0.351 120.803 120.400 0.087 0.000 2.103 224 K HA -0.141 4.135 4.320 -0.074 0.000 0.207 224 K C 2.286 178.935 176.600 0.082 0.000 1.048 224 K CA 1.518 57.852 56.287 0.079 0.000 0.930 224 K CB -0.425 32.123 32.500 0.080 0.000 0.716 224 K HN 0.492 nan 8.250 nan 0.000 0.444 225 A N 1.541 124.414 122.820 0.087 0.000 1.873 225 A HA -0.112 4.164 4.320 -0.074 0.000 0.215 225 A C 2.089 179.728 177.584 0.091 0.000 1.186 225 A CA 1.052 53.144 52.037 0.092 0.000 0.616 225 A CB -0.225 18.830 19.000 0.091 0.000 0.823 225 A HN 0.069 nan 8.150 nan 0.000 0.442 226 R N -0.284 120.266 120.500 0.082 0.000 2.096 226 R HA -0.059 4.236 4.340 -0.074 0.000 0.235 226 R C 2.150 178.487 176.300 0.062 0.000 1.127 226 R CA 1.257 57.401 56.100 0.072 0.000 0.968 226 R CB -1.324 29.014 30.300 0.063 0.000 0.861 226 R HN 0.409 nan 8.270 nan 0.000 0.440 227 V N 1.731 121.681 119.914 0.060 0.000 2.214 227 V HA -0.292 3.783 4.120 -0.074 0.000 0.247 227 V C 2.488 178.612 176.094 0.050 0.000 1.051 227 V CA 2.030 64.360 62.300 0.050 0.000 1.003 227 V CB -0.486 31.368 31.823 0.051 0.000 0.635 227 V HN 0.207 nan 8.190 nan 0.000 0.447 228 I N -0.384 120.223 120.570 0.062 0.000 2.087 228 I HA -0.326 3.800 4.170 -0.074 0.000 0.240 228 I C 2.117 178.269 176.117 0.058 0.000 1.054 228 I CA 1.872 63.211 61.300 0.065 0.000 1.311 228 I CB -0.421 37.633 38.000 0.089 0.000 1.024 228 I HN 0.275 nan 8.210 nan 0.000 0.402 229 L N -0.021 121.248 121.223 0.077 0.000 2.721 229 L HA -0.137 4.158 4.340 -0.074 0.000 0.241 229 L C 1.811 178.700 176.870 0.032 0.000 1.168 229 L CA 0.734 55.615 54.840 0.070 0.000 0.866 229 L CB -0.419 41.712 42.059 0.120 0.000 0.996 229 L HN 0.407 nan 8.230 nan 0.000 0.451 230 S N -1.488 114.227 115.700 0.026 0.000 5.084 230 S HA 0.040 4.466 4.470 -0.074 0.000 0.156 230 S C 1.484 176.089 174.600 0.009 0.000 1.073 230 S CA 0.429 58.638 58.200 0.014 0.000 1.336 230 S CB -0.657 62.556 63.200 0.023 0.000 1.919 230 S HN 0.148 nan 8.310 nan 0.000 0.624 231 G N 3.901 112.711 108.800 0.017 0.000 3.106 231 G HA2 0.061 3.976 3.960 -0.074 0.000 0.230 231 G HA3 0.061 3.976 3.960 -0.074 0.000 0.230 231 G C 0.916 175.823 174.900 0.011 0.000 0.949 231 G CA 0.496 45.604 45.100 0.014 0.000 1.827 231 G HN 0.464 nan 8.290 nan 0.000 0.573 232 K N 1.112 121.515 120.400 0.004 0.000 2.413 232 K HA -0.446 3.830 4.320 -0.074 0.000 0.205 232 K C 2.604 179.209 176.600 0.008 0.000 0.830 232 K CA 2.080 58.368 56.287 0.002 0.000 0.991 232 K CB -1.219 31.278 32.500 -0.004 0.000 1.171 232 K HN 0.931 nan 8.250 nan 0.000 0.553 233 A N -0.787 122.037 122.820 0.007 0.000 3.315 233 A HA -0.408 3.868 4.320 -0.074 0.000 0.311 233 A C 2.011 179.602 177.584 0.011 0.000 2.852 233 A CA 4.421 56.464 52.037 0.009 0.000 0.940 233 A CB -2.012 16.995 19.000 0.012 0.000 0.861 233 A HN 0.632 nan 8.150 nan 0.000 0.392 234 S N -0.012 115.697 115.700 0.015 0.000 2.562 234 S HA 0.156 4.582 4.470 -0.074 0.000 0.221 234 S C 0.839 175.450 174.600 0.019 0.000 0.975 234 S CA 1.227 59.437 58.200 0.017 0.000 0.918 234 S CB -0.927 62.284 63.200 0.019 0.000 0.772 234 S HN 1.180 nan 8.310 nan 0.000 0.531 235 N N 0.916 119.628 118.700 0.019 0.000 4.632 235 N HA -0.275 4.421 4.740 -0.074 0.000 0.291 235 N C -0.573 174.956 175.510 0.031 0.000 0.908 235 N CA 1.091 54.153 53.050 0.021 0.000 1.020 235 N CB -1.369 37.130 38.487 0.020 0.000 0.957 235 N HN 0.469 nan 8.380 nan 0.000 0.509 236 N N -0.621 118.101 118.700 0.037 0.000 2.932 236 N HA -0.074 4.621 4.740 -0.074 0.000 0.247 236 N C -2.913 172.631 175.510 0.057 0.000 1.101 236 N CA 0.764 53.845 53.050 0.051 0.000 0.672 236 N CB -0.494 38.025 38.487 0.053 0.000 0.985 236 N HN 0.469 nan 8.380 nan 0.000 0.561 237 P HA 0.259 nan 4.420 nan 0.000 0.279 237 P C -2.277 175.057 177.300 0.057 0.000 1.318 237 P CA -0.734 62.383 63.100 0.028 0.000 0.819 237 P CB 0.259 31.958 31.700 -0.001 0.000 0.927 238 P HA -0.152 nan 4.420 nan 0.000 0.264 238 P C -0.178 177.220 177.300 0.163 0.000 1.156 238 P CA 0.254 63.446 63.100 0.155 0.000 0.756 238 P CB 0.326 32.147 31.700 0.202 0.000 0.764 239 F N 4.261 124.264 119.950 0.089 0.000 2.543 239 F HA 0.130 4.612 4.527 -0.075 0.000 0.375 239 F C 0.015 175.890 175.800 0.125 0.000 1.075 239 F CA -0.243 57.806 58.000 0.081 0.000 1.225 239 F CB 0.492 39.532 39.000 0.067 0.000 1.099 239 F HN 0.067 nan 8.300 nan 0.000 0.561 240 V N 8.306 127.887 119.914 -0.555 0.000 2.498 240 V HA 0.178 4.253 4.120 -0.074 0.000 0.279 240 V C 0.351 176.184 176.094 -0.435 0.000 1.048 240 V CA -0.471 61.655 62.300 -0.290 0.000 0.967 240 V CB 1.142 32.854 31.823 -0.185 0.000 0.988 240 V HN 0.568 nan 8.190 nan 0.000 0.473 241 I N 5.904 126.423 120.570 -0.084 0.000 2.330 241 I HA 0.356 4.482 4.170 -0.074 0.000 0.286 241 I C 0.511 176.511 176.117 -0.196 0.000 1.025 241 I CA -0.234 60.981 61.300 -0.141 0.000 1.197 241 I CB 0.677 38.667 38.000 -0.016 0.000 1.358 241 I HN 0.950 nan 8.210 nan 0.000 0.467 242 H N 2.265 121.077 119.070 -0.430 0.000 3.233 242 H HA 0.413 4.924 4.556 -0.074 0.000 0.263 242 H C -0.792 174.227 175.328 -0.515 0.000 1.168 242 H CA -0.604 55.236 56.048 -0.347 0.000 1.159 242 H CB 0.380 30.067 29.762 -0.126 0.000 1.593 242 H HN 0.569 nan 8.280 nan 0.000 0.580 243 D N -1.367 118.283 120.400 -1.250 0.000 2.738 243 D HA 0.034 4.629 4.640 -0.074 0.000 0.308 243 D C 0.855 176.816 176.300 -0.564 0.000 1.311 243 D CA -0.829 52.723 54.000 -0.747 0.000 0.799 243 D CB 0.387 40.932 40.800 -0.425 0.000 1.332 243 D HN -0.112 nan 8.370 nan 0.000 0.441 244 M N -0.051 119.487 119.600 -0.104 0.000 2.149 244 M HA -0.072 4.363 4.480 -0.074 0.000 0.261 244 M C 1.753 178.010 176.300 -0.072 0.000 1.064 244 M CA 1.656 56.952 55.300 -0.007 0.000 1.102 244 M CB -1.197 31.437 32.600 0.057 0.000 1.369 244 M HN 0.719 nan 8.290 nan 0.000 0.408 245 E N 0.613 120.745 120.200 -0.113 0.000 2.005 245 E HA -0.210 4.096 4.350 -0.074 0.000 0.198 245 E C 1.805 178.376 176.600 -0.048 0.000 1.010 245 E CA 2.549 58.906 56.400 -0.071 0.000 0.825 245 E CB -0.004 29.651 29.700 -0.075 0.000 0.769 245 E HN 0.590 nan 8.360 nan 0.000 0.456 246 T N -0.032 114.449 114.554 -0.123 0.000 2.929 246 T HA -0.170 4.136 4.350 -0.074 0.000 0.271 246 T C 1.909 176.679 174.700 0.118 0.000 1.085 246 T CA 1.067 63.214 62.100 0.079 0.000 1.125 246 T CB -0.213 68.589 68.868 -0.111 0.000 0.874 246 T HN 0.133 nan 8.240 nan 0.000 0.494 247 L N 0.928 122.103 121.223 -0.081 0.000 2.027 247 L HA 0.139 4.435 4.340 -0.074 0.000 0.206 247 L C 2.620 179.519 176.870 0.048 0.000 1.074 247 L CA 1.141 55.975 54.840 -0.010 0.000 0.745 247 L CB -1.243 40.809 42.059 -0.010 0.000 0.898 247 L HN 0.372 nan 8.230 nan 0.000 0.433 248 C N -0.358 118.958 119.300 0.027 0.000 2.429 248 C HA -0.168 4.247 4.460 -0.074 0.000 0.277 248 C C 2.801 177.795 174.990 0.007 0.000 1.262 248 C CA 1.232 60.264 59.018 0.023 0.000 1.733 248 C CB -0.769 26.981 27.740 0.016 0.000 2.010 248 C HN 0.605 nan 8.230 nan 0.000 0.483 249 M N 0.780 120.388 119.600 0.013 0.000 2.108 249 M HA -0.180 4.256 4.480 -0.074 0.000 0.261 249 M C 2.511 178.716 176.300 -0.158 0.000 1.066 249 M CA 2.143 57.412 55.300 -0.051 0.000 1.107 249 M CB -0.599 32.002 32.600 0.002 0.000 1.356 249 M HN 0.456 nan 8.290 nan 0.000 0.406 250 A N 0.202 122.952 122.820 -0.117 0.000 1.933 250 A HA -0.182 4.094 4.320 -0.074 0.000 0.218 250 A C 1.876 179.426 177.584 -0.057 0.000 1.175 250 A CA 1.798 53.752 52.037 -0.139 0.000 0.628 250 A CB -0.646 18.398 19.000 0.074 0.000 0.814 250 A HN 0.560 nan 8.150 nan 0.000 0.444 251 E N -0.249 119.946 120.200 -0.008 0.000 2.216 251 E HA -0.101 4.205 4.350 -0.074 0.000 0.192 251 E C 1.836 178.434 176.600 -0.004 0.000 0.988 251 E CA 0.786 57.195 56.400 0.014 0.000 0.834 251 E CB -0.074 29.649 29.700 0.038 0.000 0.772 251 E HN 0.567 nan 8.360 nan 0.000 0.479 252 K N 0.120 120.503 120.400 -0.029 0.000 2.160 252 K HA -0.133 4.143 4.320 -0.074 0.000 0.206 252 K C 1.904 178.484 176.600 -0.033 0.000 1.047 252 K CA 1.623 57.892 56.287 -0.030 0.000 0.930 252 K CB -0.073 32.398 32.500 -0.049 0.000 0.720 252 K HN 0.126 nan 8.250 nan 0.000 0.450 253 T N 0.488 115.011 114.554 -0.053 0.000 3.010 253 T HA 0.030 4.336 4.350 -0.074 0.000 0.252 253 T C 0.784 175.479 174.700 -0.008 0.000 1.047 253 T CA 0.335 62.407 62.100 -0.047 0.000 1.140 253 T CB 0.170 68.981 68.868 -0.095 0.000 0.885 253 T HN -0.054 nan 8.240 nan 0.000 0.464 254 L N 1.916 123.144 121.223 0.007 0.000 3.035 254 L HA 0.468 4.764 4.340 -0.074 0.000 0.232 254 L C 0.575 177.479 176.870 0.056 0.000 1.341 254 L CA -0.003 54.861 54.840 0.040 0.000 1.177 254 L CB -0.173 41.916 42.059 0.049 0.000 1.555 254 L HN 0.054 nan 8.230 nan 0.000 0.473 255 V N -0.714 119.228 119.914 0.046 0.000 3.657 255 V HA -0.052 4.024 4.120 -0.074 0.000 0.290 255 V C 1.053 177.170 176.094 0.038 0.000 1.859 255 V CA 0.439 62.773 62.300 0.056 0.000 1.170 255 V CB -0.749 31.122 31.823 0.080 0.000 0.910 255 V HN 0.372 nan 8.190 nan 0.000 0.387 256 A N 0.380 123.215 122.820 0.025 0.000 2.790 256 A HA -0.365 3.910 4.320 -0.074 0.000 0.277 256 A C 1.292 178.887 177.584 0.018 0.000 1.435 256 A CA 2.681 54.728 52.037 0.016 0.000 0.877 256 A CB -1.600 17.408 19.000 0.013 0.000 1.007 256 A HN 0.860 nan 8.150 nan 0.000 0.613 257 K N -1.472 118.943 120.400 0.025 0.000 2.567 257 K HA 0.373 4.649 4.320 -0.074 0.000 0.218 257 K C 0.638 177.249 176.600 0.018 0.000 1.440 257 K CA 0.384 56.684 56.287 0.022 0.000 0.995 257 K CB 0.334 32.853 32.500 0.032 0.000 1.186 257 K HN 0.507 nan 8.250 nan 0.000 0.593 258 L N 1.918 123.158 121.223 0.028 0.000 3.017 258 L HA 0.271 4.567 4.340 -0.074 0.000 0.255 258 L C 0.749 177.632 176.870 0.022 0.000 1.247 258 L CA -0.059 54.797 54.840 0.027 0.000 1.038 258 L CB 1.549 43.643 42.059 0.057 0.000 1.380 258 L HN 0.002 nan 8.230 nan 0.000 0.548 259 V N -1.310 118.613 119.914 0.014 0.000 3.777 259 V HA 0.385 4.461 4.120 -0.074 0.000 0.285 259 V C 0.694 176.791 176.094 0.004 0.000 1.668 259 V CA 0.792 63.097 62.300 0.009 0.000 1.178 259 V CB 1.213 33.039 31.823 0.005 0.000 0.962 259 V HN 0.245 nan 8.190 nan 0.000 0.411 260 A N 0.526 123.349 122.820 0.005 0.000 2.653 260 A HA 0.453 4.729 4.320 -0.074 0.000 0.231 260 A C -0.060 177.525 177.584 0.002 0.000 1.146 260 A CA 0.274 52.313 52.037 0.003 0.000 1.024 260 A CB 0.023 19.025 19.000 0.002 0.000 1.202 260 A HN 0.437 nan 8.150 nan 0.000 0.543 261 N N 0.058 118.760 118.700 0.002 0.000 2.642 261 N HA 0.437 5.133 4.740 -0.074 0.000 0.308 261 N C 1.054 176.561 175.510 -0.005 0.000 1.914 261 N CA 0.787 53.837 53.050 -0.000 0.000 0.893 261 N CB 1.104 39.593 38.487 0.003 0.000 1.322 261 N HN 0.620 nan 8.380 nan 0.000 0.490 262 G N 0.969 109.766 108.800 -0.006 0.000 3.246 262 G HA2 -0.398 3.518 3.960 -0.074 0.000 0.227 262 G HA3 -0.398 3.518 3.960 -0.074 0.000 0.227 262 G C 0.912 175.804 174.900 -0.013 0.000 1.291 262 G CA 0.721 45.815 45.100 -0.009 0.000 0.900 262 G HN 0.457 nan 8.290 nan 0.000 0.538 263 I N 2.780 123.339 120.570 -0.017 0.000 3.387 263 I HA -0.055 4.071 4.170 -0.074 0.000 0.298 263 I C 2.607 178.717 176.117 -0.012 0.000 1.311 263 I CA 1.556 62.840 61.300 -0.026 0.000 1.318 263 I CB -0.560 37.414 38.000 -0.042 0.000 1.023 263 I HN 0.704 nan 8.210 nan 0.000 0.540 264 Q N 0.783 120.580 119.800 -0.005 0.000 2.302 264 Q HA -0.080 4.215 4.340 -0.074 0.000 0.202 264 Q C 1.076 177.077 176.000 0.002 0.000 0.936 264 Q CA 0.923 56.728 55.803 0.003 0.000 0.886 264 Q CB -0.176 28.564 28.738 0.003 0.000 0.986 264 Q HN 0.418 nan 8.270 nan 0.000 0.487 265 N N 0.479 119.176 118.700 -0.005 0.000 2.535 265 N HA 0.178 4.874 4.740 -0.074 0.000 0.294 265 N C -1.360 174.141 175.510 -0.014 0.000 1.408 265 N CA -0.227 52.820 53.050 -0.006 0.000 0.927 265 N CB 0.539 39.023 38.487 -0.005 0.000 1.276 265 N HN 0.056 nan 8.380 nan 0.000 0.505 266 K N 0.855 121.243 120.400 -0.019 0.000 2.118 266 K HA 0.136 4.412 4.320 -0.074 0.000 0.267 266 K C -0.087 176.491 176.600 -0.037 0.000 0.991 266 K CA -0.708 55.560 56.287 -0.032 0.000 0.916 266 K CB 1.108 33.585 32.500 -0.039 0.000 1.041 266 K HN 0.380 nan 8.250 nan 0.000 0.455 267 E N 1.327 121.493 120.200 -0.057 0.000 2.568 267 E HA -0.116 4.189 4.350 -0.074 0.000 0.262 267 E C 0.505 177.054 176.600 -0.085 0.000 0.961 267 E CA 0.097 56.450 56.400 -0.077 0.000 0.945 267 E CB 0.527 30.157 29.700 -0.117 0.000 0.924 267 E HN 0.659 nan 8.360 nan 0.000 0.467 268 A N 4.789 127.574 122.820 -0.057 0.000 1.892 268 A HA -0.302 3.973 4.320 -0.074 0.000 0.218 268 A C 1.987 179.517 177.584 -0.089 0.000 1.188 268 A CA 1.944 53.971 52.037 -0.018 0.000 0.631 268 A CB -0.653 18.378 19.000 0.051 0.000 0.822 268 A HN 0.848 nan 8.150 nan 0.000 0.447 269 E N -0.118 119.930 120.200 -0.254 0.000 2.130 269 E HA -0.176 4.130 4.350 -0.074 0.000 0.196 269 E C 1.908 178.223 176.600 -0.475 0.000 0.998 269 E CA 1.632 57.710 56.400 -0.537 0.000 0.806 269 E CB -0.731 28.318 29.700 -1.085 0.000 0.738 269 E HN 0.443 nan 8.360 nan 0.000 0.459 270 V N 0.979 120.698 119.914 -0.324 0.000 2.788 270 V HA -0.109 3.967 4.120 -0.074 0.000 0.251 270 V C 2.342 178.496 176.094 0.100 0.000 1.068 270 V CA 1.245 63.481 62.300 -0.107 0.000 1.090 270 V CB -0.441 31.307 31.823 -0.125 0.000 0.710 270 V HN 0.121 nan 8.190 nan 0.000 0.467 271 R N -0.124 120.413 120.500 0.062 0.000 2.073 271 R HA 0.032 4.328 4.340 -0.074 0.000 0.229 271 R C 2.204 178.626 176.300 0.204 0.000 1.120 271 R CA 1.389 57.571 56.100 0.137 0.000 0.967 271 R CB -0.261 30.091 30.300 0.087 0.000 0.862 271 R HN 0.415 nan 8.270 nan 0.000 0.436 272 I N -0.214 120.450 120.570 0.157 0.000 2.252 272 I HA -0.261 3.864 4.170 -0.074 0.000 0.245 272 I C 2.045 178.289 176.117 0.212 0.000 1.102 272 I CA 1.067 62.465 61.300 0.163 0.000 1.385 272 I CB -0.266 37.814 38.000 0.133 0.000 1.064 272 I HN 0.102 nan 8.210 nan 0.000 0.414 273 F N 1.327 121.347 119.950 0.117 0.000 2.161 273 F HA -0.298 4.186 4.527 -0.071 0.000 0.300 273 F C 2.675 178.590 175.800 0.192 0.000 1.089 273 F CA 1.967 60.078 58.000 0.184 0.000 1.282 273 F CB -0.548 38.592 39.000 0.232 0.000 1.010 273 F HN 0.135 nan 8.300 nan 0.000 0.485 274 H N -0.938 118.345 119.070 0.355 0.000 2.326 274 H HA -0.185 4.328 4.556 -0.072 0.000 0.301 274 H C 2.253 177.650 175.328 0.116 0.000 1.081 274 H CA 1.977 58.173 56.048 0.247 0.000 1.334 274 H CB -0.428 29.450 29.762 0.194 0.000 1.385 274 H HN 0.384 nan 8.280 nan 0.000 0.504 275 C N 0.442 119.738 119.300 -0.007 0.000 2.425 275 C HA -0.142 4.274 4.460 -0.074 0.000 0.277 275 C C 3.239 178.160 174.990 -0.116 0.000 1.280 275 C CA 0.694 59.649 59.018 -0.105 0.000 1.744 275 C CB -1.156 26.584 27.740 0.000 0.000 1.989 275 C HN 0.704 nan 8.230 nan 0.000 0.491 276 C N -0.011 119.242 119.300 -0.078 0.000 2.425 276 C HA -0.145 4.271 4.460 -0.074 0.000 0.277 276 C C 2.773 177.689 174.990 -0.124 0.000 1.280 276 C CA 0.841 59.802 59.018 -0.095 0.000 1.744 276 C CB -1.505 26.187 27.740 -0.080 0.000 1.989 276 C HN 0.637 nan 8.230 nan 0.000 0.491 277 Q N -0.437 119.271 119.800 -0.153 0.000 2.084 277 Q HA -0.214 4.082 4.340 -0.074 0.000 0.202 277 Q C 2.403 178.335 176.000 -0.114 0.000 0.978 277 Q CA 1.904 57.648 55.803 -0.098 0.000 0.844 277 Q CB -0.326 28.408 28.738 -0.006 0.000 0.898 277 Q HN 0.741 nan 8.270 nan 0.000 0.426 278 C N 0.054 119.253 119.300 -0.168 0.000 2.413 278 C HA -0.137 4.279 4.460 -0.074 0.000 0.276 278 C C 2.804 177.719 174.990 -0.127 0.000 1.248 278 C CA 1.242 60.168 59.018 -0.154 0.000 1.742 278 C CB -1.140 26.490 27.740 -0.182 0.000 2.017 278 C HN 0.575 nan 8.230 nan 0.000 0.481 279 T N 0.820 115.294 114.554 -0.134 0.000 2.708 279 T HA -0.139 4.167 4.350 -0.074 0.000 0.266 279 T C 2.020 176.635 174.700 -0.141 0.000 1.037 279 T CA 1.924 63.944 62.100 -0.133 0.000 1.146 279 T CB -0.325 68.454 68.868 -0.148 0.000 0.865 279 T HN 0.570 nan 8.240 nan 0.000 0.435 280 S N 1.008 116.621 115.700 -0.146 0.000 2.359 280 S HA -0.103 4.323 4.470 -0.074 0.000 0.224 280 S C 2.348 176.816 174.600 -0.219 0.000 1.035 280 S CA 0.961 59.047 58.200 -0.189 0.000 1.018 280 S CB -0.607 62.532 63.200 -0.101 0.000 0.876 280 S HN 0.279 nan 8.310 nan 0.000 0.448 281 V N 1.898 121.687 119.914 -0.207 0.000 2.287 281 V HA -0.226 3.850 4.120 -0.074 0.000 0.248 281 V C 2.342 178.320 176.094 -0.193 0.000 1.053 281 V CA 1.863 64.001 62.300 -0.269 0.000 1.027 281 V CB -0.761 30.824 31.823 -0.396 0.000 0.646 281 V HN 0.488 nan 8.190 nan 0.000 0.447 282 E N -0.045 120.074 120.200 -0.134 0.000 2.051 282 E HA -0.182 4.123 4.350 -0.074 0.000 0.192 282 E C 2.283 178.836 176.600 -0.078 0.000 0.991 282 E CA 1.889 58.242 56.400 -0.078 0.000 0.799 282 E CB -0.327 29.363 29.700 -0.016 0.000 0.748 282 E HN 0.610 nan 8.360 nan 0.000 0.449 283 T N 0.562 115.058 114.554 -0.097 0.000 2.821 283 T HA -0.094 4.212 4.350 -0.074 0.000 0.267 283 T C 2.087 176.724 174.700 -0.105 0.000 1.046 283 T CA 0.731 62.786 62.100 -0.075 0.000 1.139 283 T CB -0.158 68.626 68.868 -0.140 0.000 0.871 283 T HN -0.038 nan 8.240 nan 0.000 0.454 284 V N 1.907 121.705 119.914 -0.193 0.000 2.343 284 V HA -0.204 3.871 4.120 -0.074 0.000 0.247 284 V C 2.801 178.815 176.094 -0.134 0.000 1.051 284 V CA 2.084 64.258 62.300 -0.210 0.000 1.036 284 V CB -1.117 30.549 31.823 -0.262 0.000 0.654 284 V HN 0.548 nan 8.190 nan 0.000 0.451 285 T N -0.263 114.217 114.554 -0.123 0.000 2.708 285 T HA -0.218 4.087 4.350 -0.074 0.000 0.266 285 T C 1.768 176.404 174.700 -0.107 0.000 1.037 285 T CA 1.828 63.867 62.100 -0.101 0.000 1.146 285 T CB -0.280 68.532 68.868 -0.094 0.000 0.865 285 T HN 0.616 nan 8.240 nan 0.000 0.435 286 E N 0.917 121.048 120.200 -0.116 0.000 2.077 286 E HA -0.038 4.268 4.350 -0.074 0.000 0.193 286 E C 2.240 178.700 176.600 -0.234 0.000 0.989 286 E CA 0.761 57.024 56.400 -0.228 0.000 0.800 286 E CB -0.361 29.180 29.700 -0.265 0.000 0.746 286 E HN 0.367 nan 8.360 nan 0.000 0.452 287 L N 0.818 122.034 121.223 -0.012 0.000 2.127 287 L HA -0.185 4.110 4.340 -0.074 0.000 0.211 287 L C 2.440 179.322 176.870 0.020 0.000 1.089 287 L CA 1.087 56.005 54.840 0.129 0.000 0.757 287 L CB -0.343 41.774 42.059 0.096 0.000 0.899 287 L HN 0.193 nan 8.230 nan 0.000 0.434 288 T N -1.392 113.124 114.554 -0.064 0.000 2.812 288 T HA -0.129 4.176 4.350 -0.074 0.000 0.264 288 T C 1.792 176.421 174.700 -0.118 0.000 1.042 288 T CA 0.894 62.939 62.100 -0.093 0.000 1.140 288 T CB -0.017 68.812 68.868 -0.064 0.000 0.870 288 T HN 0.227 nan 8.240 nan 0.000 0.445 289 E N 0.777 120.908 120.200 -0.116 0.000 2.047 289 E HA -0.040 4.266 4.350 -0.074 0.000 0.191 289 E C 1.861 178.382 176.600 -0.132 0.000 0.987 289 E CA 0.713 57.040 56.400 -0.123 0.000 0.799 289 E CB -0.588 29.027 29.700 -0.142 0.000 0.752 289 E HN 0.479 nan 8.360 nan 0.000 0.449 290 F N 1.765 121.538 119.950 -0.296 0.000 2.087 290 F HA -0.288 4.180 4.527 -0.098 0.000 0.299 290 F C 2.170 177.835 175.800 -0.224 0.000 1.100 290 F CA 1.865 59.718 58.000 -0.244 0.000 1.226 290 F CB -0.570 38.312 39.000 -0.197 0.000 0.983 290 F HN 0.002 nan 8.300 nan 0.000 0.479 291 A N 0.006 122.542 122.820 -0.473 0.000 1.933 291 A HA -0.222 4.053 4.320 -0.074 0.000 0.218 291 A C 2.242 179.344 177.584 -0.802 0.000 1.175 291 A CA 1.846 53.313 52.037 -0.950 0.000 0.628 291 A CB -0.750 17.480 19.000 -1.284 0.000 0.814 291 A HN 0.497 nan 8.150 nan 0.000 0.444 292 K N -0.482 119.680 120.400 -0.397 0.000 2.280 292 K HA -0.012 4.263 4.320 -0.074 0.000 0.202 292 K C 1.752 178.288 176.600 -0.106 0.000 1.047 292 K CA 0.943 57.163 56.287 -0.111 0.000 0.942 292 K CB -0.190 32.281 32.500 -0.048 0.000 0.739 292 K HN 0.462 nan 8.250 nan 0.000 0.457 293 A N 0.688 123.382 122.820 -0.209 0.000 2.275 293 A HA 0.146 4.421 4.320 -0.074 0.000 0.212 293 A C 0.682 178.153 177.584 -0.189 0.000 1.201 293 A CA -0.153 51.789 52.037 -0.158 0.000 0.843 293 A CB 0.005 18.925 19.000 -0.133 0.000 0.873 293 A HN 0.095 nan 8.150 nan 0.000 0.492 294 I N 1.938 122.337 120.570 -0.285 0.000 2.421 294 I HA 0.132 4.257 4.170 -0.074 0.000 0.291 294 I C -2.309 173.789 176.117 -0.031 0.000 1.089 294 I CA -1.929 59.241 61.300 -0.217 0.000 1.354 294 I CB 0.764 38.585 38.000 -0.299 0.000 1.413 294 I HN 0.008 nan 8.210 nan 0.000 0.513 295 P HA -0.135 nan 4.420 nan 0.000 0.252 295 P C 0.915 178.251 177.300 0.059 0.000 1.136 295 P CA 1.137 64.254 63.100 0.028 0.000 0.778 295 P CB 0.197 31.912 31.700 0.025 0.000 0.722 296 G N 2.758 111.602 108.800 0.074 0.000 2.241 296 G HA2 -0.380 3.536 3.960 -0.074 0.000 0.244 296 G HA3 -0.380 3.536 3.960 -0.074 0.000 0.244 296 G C 0.800 175.751 174.900 0.085 0.000 0.998 296 G CA 0.172 45.326 45.100 0.089 0.000 0.621 296 G HN 0.499 nan 8.290 nan 0.000 0.519 297 F N 2.184 122.113 119.950 -0.036 0.000 2.134 297 F HA 0.262 4.750 4.527 -0.064 0.000 0.299 297 F C 2.689 178.476 175.800 -0.022 0.000 1.097 297 F CA 2.530 60.501 58.000 -0.048 0.000 1.264 297 F CB -0.370 38.579 39.000 -0.085 0.000 1.001 297 F HN 0.329 nan 8.300 nan 0.000 0.479 298 A N 0.007 122.931 122.820 0.173 0.000 1.969 298 A HA -0.197 4.079 4.320 -0.074 0.000 0.218 298 A C 1.655 179.233 177.584 -0.009 0.000 1.169 298 A CA 1.666 53.758 52.037 0.091 0.000 0.635 298 A CB -1.134 17.927 19.000 0.102 0.000 0.810 298 A HN 0.608 nan 8.150 nan 0.000 0.445 299 N N -0.359 118.342 118.700 0.002 0.000 2.416 299 N HA 0.274 4.969 4.740 -0.074 0.000 0.215 299 N C -0.602 174.903 175.510 -0.007 0.000 1.208 299 N CA -0.271 52.779 53.050 0.000 0.000 0.834 299 N CB 0.005 38.507 38.487 0.023 0.000 1.072 299 N HN 0.399 nan 8.380 nan 0.000 0.472 300 L N -0.188 120.986 121.223 -0.082 0.000 2.332 300 L HA 0.269 4.565 4.340 -0.074 0.000 0.269 300 L C 0.194 177.000 176.870 -0.106 0.000 1.016 300 L CA -1.093 53.689 54.840 -0.096 0.000 0.809 300 L CB 1.159 43.053 42.059 -0.276 0.000 1.280 300 L HN 0.018 nan 8.230 nan 0.000 0.447 301 D N 0.837 121.193 120.400 -0.074 0.000 2.458 301 D HA 0.049 4.644 4.640 -0.074 0.000 0.243 301 D C 0.989 177.239 176.300 -0.084 0.000 1.146 301 D CA -0.385 53.578 54.000 -0.061 0.000 0.877 301 D CB 1.057 41.834 40.800 -0.038 0.000 1.176 301 D HN 0.376 nan 8.370 nan 0.000 0.461 302 L N 2.859 124.047 121.223 -0.060 0.000 2.189 302 L HA -0.165 4.131 4.340 -0.074 0.000 0.214 302 L C 1.339 178.186 176.870 -0.039 0.000 1.097 302 L CA 1.500 56.311 54.840 -0.049 0.000 0.764 302 L CB -1.225 40.823 42.059 -0.019 0.000 0.900 302 L HN 0.414 nan 8.230 nan 0.000 0.436 303 N N 0.243 118.924 118.700 -0.032 0.000 2.244 303 N HA -0.165 4.530 4.740 -0.074 0.000 0.183 303 N C 1.256 176.753 175.510 -0.022 0.000 1.016 303 N CA 1.513 54.553 53.050 -0.017 0.000 0.866 303 N CB -0.187 38.294 38.487 -0.010 0.000 0.980 303 N HN 0.545 nan 8.380 nan 0.000 0.430 304 D N 1.113 121.480 120.400 -0.055 0.000 2.137 304 D HA -0.040 4.556 4.640 -0.074 0.000 0.202 304 D C 2.008 178.248 176.300 -0.100 0.000 0.970 304 D CA 0.619 54.576 54.000 -0.072 0.000 0.837 304 D CB -0.089 40.648 40.800 -0.106 0.000 0.981 304 D HN 0.288 nan 8.370 nan 0.000 0.475 305 Q N 0.321 120.015 119.800 -0.176 0.000 2.045 305 Q HA -0.127 4.169 4.340 -0.074 0.000 0.206 305 Q C 2.336 178.386 176.000 0.083 0.000 0.991 305 Q CA 1.102 56.809 55.803 -0.161 0.000 0.851 305 Q CB -0.148 28.504 28.738 -0.144 0.000 0.911 305 Q HN 0.138 nan 8.270 nan 0.000 0.418 306 V N 0.607 120.547 119.914 0.043 0.000 2.332 306 V HA -0.283 3.793 4.120 -0.074 0.000 0.248 306 V C 2.220 178.347 176.094 0.055 0.000 1.055 306 V CA 2.190 64.519 62.300 0.048 0.000 1.038 306 V CB -0.779 31.056 31.823 0.021 0.000 0.651 306 V HN 0.472 nan 8.190 nan 0.000 0.450 307 T N 0.101 114.696 114.554 0.067 0.000 2.708 307 T HA -0.139 4.167 4.350 -0.074 0.000 0.266 307 T C 1.873 176.687 174.700 0.189 0.000 1.037 307 T CA 1.342 63.520 62.100 0.130 0.000 1.146 307 T CB -0.307 68.628 68.868 0.112 0.000 0.865 307 T HN 0.148 nan 8.240 nan 0.000 0.435 308 L N 0.830 122.145 121.223 0.152 0.000 2.012 308 L HA -0.018 4.278 4.340 -0.074 0.000 0.210 308 L C 2.378 179.352 176.870 0.173 0.000 1.073 308 L CA 1.537 56.489 54.840 0.187 0.000 0.748 308 L CB -1.178 41.027 42.059 0.244 0.000 0.891 308 L HN 0.284 nan 8.230 nan 0.000 0.431 309 L N -1.008 120.307 121.223 0.153 0.000 2.056 309 L HA -0.232 4.064 4.340 -0.074 0.000 0.207 309 L C 2.579 179.433 176.870 -0.027 0.000 1.078 309 L CA 1.162 56.035 54.840 0.056 0.000 0.749 309 L CB -0.537 41.550 42.059 0.046 0.000 0.901 309 L HN 0.307 nan 8.230 nan 0.000 0.433 310 K N -0.197 120.176 120.400 -0.044 0.000 2.044 310 K HA -0.248 4.028 4.320 -0.074 0.000 0.210 310 K C 2.099 178.516 176.600 -0.305 0.000 1.049 310 K CA 2.024 58.191 56.287 -0.200 0.000 0.927 310 K CB -0.176 32.172 32.500 -0.252 0.000 0.713 310 K HN 0.192 nan 8.250 nan 0.000 0.443 311 Y N -0.876 119.405 120.300 -0.032 0.000 2.347 311 Y HA 0.118 4.624 4.550 -0.075 0.000 0.294 311 Y C 2.417 178.331 175.900 0.022 0.000 1.117 311 Y CA 1.094 59.186 58.100 -0.014 0.000 1.184 311 Y CB -0.271 38.179 38.460 -0.018 0.000 1.047 311 Y HN 0.188 nan 8.280 nan 0.000 0.546 312 G N -1.062 107.821 108.800 0.138 0.000 2.511 312 G HA2 -0.131 3.784 3.960 -0.074 0.000 0.217 312 G HA3 -0.131 3.784 3.960 -0.074 0.000 0.217 312 G C 1.792 176.675 174.900 -0.027 0.000 1.133 312 G CA 0.721 45.860 45.100 0.064 0.000 0.792 312 G HN 0.259 nan 8.290 nan 0.000 0.539 313 V N 0.065 119.921 119.914 -0.098 0.000 2.287 313 V HA -0.216 3.859 4.120 -0.074 0.000 0.248 313 V C 2.362 178.228 176.094 -0.381 0.000 1.053 313 V CA 1.746 63.894 62.300 -0.253 0.000 1.027 313 V CB -0.443 31.168 31.823 -0.352 0.000 0.646 313 V HN 0.483 nan 8.190 nan 0.000 0.447 314 Y N 0.385 120.548 120.300 -0.227 0.000 2.373 314 Y HA -0.098 4.411 4.550 -0.069 0.000 0.293 314 Y C 2.472 178.175 175.900 -0.329 0.000 1.129 314 Y CA 1.497 59.378 58.100 -0.365 0.000 1.226 314 Y CB -0.192 38.141 38.460 -0.213 0.000 1.000 314 Y HN 0.404 nan 8.280 nan 0.000 0.549 315 E N -0.420 119.787 120.200 0.011 0.000 2.047 315 E HA -0.179 4.126 4.350 -0.074 0.000 0.191 315 E C 2.421 178.963 176.600 -0.097 0.000 0.987 315 E CA 0.934 57.340 56.400 0.010 0.000 0.799 315 E CB -0.217 29.497 29.700 0.023 0.000 0.752 315 E HN 0.412 nan 8.360 nan 0.000 0.449 316 A N 1.172 123.912 122.820 -0.133 0.000 1.902 316 A HA -0.191 4.084 4.320 -0.074 0.000 0.217 316 A C 2.156 179.602 177.584 -0.230 0.000 1.181 316 A CA 1.126 53.075 52.037 -0.148 0.000 0.623 316 A CB -0.647 18.276 19.000 -0.128 0.000 0.818 316 A HN 0.164 nan 8.150 nan 0.000 0.443 317 I N -1.633 118.719 120.570 -0.364 0.000 2.163 317 I HA -0.260 3.865 4.170 -0.074 0.000 0.243 317 I C 2.135 177.986 176.117 -0.443 0.000 1.085 317 I CA 1.450 62.464 61.300 -0.478 0.000 1.347 317 I CB -0.414 37.170 38.000 -0.692 0.000 1.044 317 I HN 0.299 nan 8.210 nan 0.000 0.408 318 F N 0.797 120.639 119.950 -0.181 0.000 2.325 318 F HA -0.026 4.459 4.527 -0.070 0.000 0.299 318 F C 2.530 178.184 175.800 -0.244 0.000 1.090 318 F CA 0.811 58.661 58.000 -0.249 0.000 1.392 318 F CB -1.103 37.677 39.000 -0.367 0.000 1.053 318 F HN -0.020 nan 8.300 nan 0.000 0.521 319 A N -0.013 122.752 122.820 -0.092 0.000 1.873 319 A HA -0.164 4.112 4.320 -0.074 0.000 0.215 319 A C 2.252 179.809 177.584 -0.045 0.000 1.186 319 A CA 1.567 53.529 52.037 -0.125 0.000 0.616 319 A CB -0.699 18.326 19.000 0.042 0.000 0.823 319 A HN 0.306 nan 8.150 nan 0.000 0.442 320 M N -0.692 118.875 119.600 -0.054 0.000 2.175 320 M HA -0.010 4.426 4.480 -0.074 0.000 0.264 320 M C 2.027 178.304 176.300 -0.038 0.000 1.063 320 M CA 1.070 56.337 55.300 -0.056 0.000 1.119 320 M CB -0.382 32.092 32.600 -0.210 0.000 1.377 320 M HN 0.333 nan 8.290 nan 0.000 0.415 321 L N -0.418 120.769 121.223 -0.060 0.000 2.265 321 L HA -0.197 4.099 4.340 -0.074 0.000 0.215 321 L C 2.455 179.325 176.870 -0.000 0.000 1.117 321 L CA 0.793 55.607 54.840 -0.043 0.000 0.782 321 L CB -0.411 41.624 42.059 -0.039 0.000 0.914 321 L HN 0.296 nan 8.230 nan 0.000 0.441 322 S N -0.629 115.106 115.700 0.058 0.000 2.370 322 S HA -0.197 4.229 4.470 -0.074 0.000 0.226 322 S C 2.127 176.796 174.600 0.115 0.000 1.033 322 S CA 1.535 59.803 58.200 0.113 0.000 1.011 322 S CB -0.142 63.187 63.200 0.216 0.000 0.852 322 S HN 0.445 nan 8.310 nan 0.000 0.457 323 S N 1.254 117.027 115.700 0.121 0.000 2.372 323 S HA -0.150 4.275 4.470 -0.074 0.000 0.227 323 S C 1.886 176.540 174.600 0.090 0.000 1.044 323 S CA 1.635 59.902 58.200 0.111 0.000 1.050 323 S CB -0.613 62.647 63.200 0.100 0.000 0.901 323 S HN 0.631 nan 8.310 nan 0.000 0.447 324 V N -1.048 118.902 119.914 0.060 0.000 3.563 324 V HA 0.379 4.455 4.120 -0.074 0.000 0.299 324 V C 0.060 176.194 176.094 0.066 0.000 1.290 324 V CA -0.038 62.300 62.300 0.063 0.000 1.201 324 V CB -1.102 30.738 31.823 0.028 0.000 1.045 324 V HN 0.301 nan 8.190 nan 0.000 0.425 325 M N 2.570 122.213 119.600 0.072 0.000 2.528 325 M HA 0.519 4.955 4.480 -0.074 0.000 0.321 325 M C -0.149 176.283 176.300 0.219 0.000 1.153 325 M CA -0.296 55.066 55.300 0.103 0.000 0.951 325 M CB 2.095 34.660 32.600 -0.057 0.000 1.705 325 M HN 0.561 nan 8.290 nan 0.000 0.451 326 N N 0.709 119.612 118.700 0.338 0.000 3.038 326 N HA 0.430 5.126 4.740 -0.074 0.000 0.307 326 N C -0.037 175.660 175.510 0.312 0.000 1.441 326 N CA -0.970 52.255 53.050 0.292 0.000 0.772 326 N CB 1.425 40.072 38.487 0.267 0.000 1.651 326 N HN 0.705 nan 8.380 nan 0.000 0.593 327 K N -0.988 119.523 120.400 0.186 0.000 2.280 327 K HA -0.072 4.203 4.320 -0.074 0.000 0.202 327 K C -0.038 176.556 176.600 -0.010 0.000 1.047 327 K CA 1.498 57.838 56.287 0.088 0.000 0.942 327 K CB -0.099 32.433 32.500 0.054 0.000 0.739 327 K HN 0.438 nan 8.250 nan 0.000 0.457 328 D N 0.328 120.790 120.400 0.103 0.000 2.389 328 D HA 0.154 4.750 4.640 -0.074 0.000 0.206 328 D C 0.854 177.250 176.300 0.160 0.000 1.055 328 D CA 0.770 54.834 54.000 0.107 0.000 0.856 328 D CB 1.205 42.111 40.800 0.177 0.000 0.957 328 D HN 0.447 nan 8.370 nan 0.000 0.509 329 G N 0.729 109.654 108.800 0.208 0.000 2.336 329 G HA2 0.408 4.324 3.960 -0.074 0.000 0.286 329 G HA3 0.408 4.324 3.960 -0.074 0.000 0.286 329 G C -1.644 173.207 174.900 -0.081 0.000 1.269 329 G CA -0.412 44.665 45.100 -0.039 0.000 0.873 329 G HN 0.069 nan 8.290 nan 0.000 0.494 330 M N -0.988 118.242 119.600 -0.616 0.000 2.520 330 M HA 0.788 5.224 4.480 -0.074 0.000 0.283 330 M C -1.462 174.590 176.300 -0.414 0.000 1.237 330 M CA -1.008 54.090 55.300 -0.337 0.000 0.885 330 M CB 1.899 34.396 32.600 -0.172 0.000 1.727 330 M HN 0.453 nan 8.290 nan 0.000 0.468 331 L N 2.686 123.864 121.223 -0.075 0.000 2.467 331 L HA 0.618 4.914 4.340 -0.074 0.000 0.270 331 L C 0.162 177.016 176.870 -0.025 0.000 1.205 331 L CA -0.002 54.867 54.840 0.048 0.000 0.828 331 L CB 1.028 43.151 42.059 0.107 0.000 1.101 331 L HN 0.712 nan 8.230 nan 0.000 0.479 332 V N -0.642 119.277 119.914 0.009 0.000 3.181 332 V HA 0.890 4.966 4.120 -0.074 0.000 0.308 332 V C 0.123 176.183 176.094 -0.057 0.000 1.214 332 V CA -1.110 61.164 62.300 -0.043 0.000 1.053 332 V CB 1.251 33.069 31.823 -0.009 0.000 1.069 332 V HN 1.291 nan 8.190 nan 0.000 0.441 333 A N 1.262 123.971 122.820 -0.184 0.000 2.312 333 A HA -0.160 4.116 4.320 -0.074 0.000 0.286 333 A C 0.386 177.879 177.584 -0.152 0.000 1.425 333 A CA 1.323 53.205 52.037 -0.258 0.000 0.748 333 A CB -2.596 16.401 19.000 -0.006 0.000 1.126 333 A HN 2.328 nan 8.150 nan 0.000 0.368 334 Y N -2.903 117.417 120.300 0.033 0.000 4.079 334 Y HA -0.174 4.332 4.550 -0.074 0.000 0.223 334 Y C 2.018 177.948 175.900 0.050 0.000 1.155 334 Y CA 1.834 59.953 58.100 0.032 0.000 1.805 334 Y CB -1.764 36.710 38.460 0.023 0.000 1.571 334 Y HN 2.459 nan 8.280 nan 0.000 0.654 335 G N -1.264 107.603 108.800 0.111 0.000 2.175 335 G HA2 -0.343 3.573 3.960 -0.074 0.000 0.244 335 G HA3 -0.343 3.573 3.960 -0.074 0.000 0.244 335 G C 0.867 175.855 174.900 0.147 0.000 0.982 335 G CA 0.315 45.493 45.100 0.130 0.000 0.641 335 G HN 0.578 nan 8.290 nan 0.000 0.527 336 N N 0.321 119.113 118.700 0.154 0.000 2.376 336 N HA 0.200 4.896 4.740 -0.074 0.000 0.177 336 N C 1.354 176.981 175.510 0.196 0.000 1.024 336 N CA 0.699 53.845 53.050 0.160 0.000 0.893 336 N CB 0.350 38.930 38.487 0.154 0.000 0.980 336 N HN 0.538 nan 8.380 nan 0.000 0.439 337 G N -0.001 108.917 108.800 0.197 0.000 2.644 337 G HA2 0.591 4.506 3.960 -0.074 0.000 0.307 337 G HA3 0.591 4.506 3.960 -0.074 0.000 0.307 337 G C -1.808 173.260 174.900 0.279 0.000 1.250 337 G CA -0.372 44.884 45.100 0.259 0.000 0.996 337 G HN 0.088 nan 8.290 nan 0.000 0.489 338 F N 0.547 120.557 119.950 0.100 0.000 2.653 338 F HA 0.576 5.058 4.527 -0.075 0.000 0.327 338 F C -1.016 174.833 175.800 0.082 0.000 1.195 338 F CA -1.008 57.040 58.000 0.081 0.000 0.993 338 F CB 1.459 40.490 39.000 0.053 0.000 1.259 338 F HN 0.413 nan 8.300 nan 0.000 0.478 339 I N 5.963 126.426 120.570 -0.178 0.000 2.392 339 I HA 0.409 4.535 4.170 -0.074 0.000 0.295 339 I C -0.051 176.006 176.117 -0.100 0.000 0.985 339 I CA -0.331 60.966 61.300 -0.004 0.000 1.221 339 I CB 1.615 39.672 38.000 0.094 0.000 1.366 339 I HN 0.777 nan 8.210 nan 0.000 0.467 340 T N 3.421 118.068 114.554 0.154 0.000 2.904 340 T HA 0.253 4.559 4.350 -0.074 0.000 0.290 340 T C 1.060 175.844 174.700 0.140 0.000 1.018 340 T CA -0.452 61.758 62.100 0.183 0.000 1.075 340 T CB 1.487 70.514 68.868 0.266 0.000 0.986 340 T HN 0.788 nan 8.240 nan 0.000 0.523 341 R N 0.579 121.065 120.500 -0.023 0.000 2.081 341 R HA -0.099 4.197 4.340 -0.074 0.000 0.235 341 R C 2.040 178.294 176.300 -0.076 0.000 1.131 341 R CA 1.292 57.250 56.100 -0.237 0.000 0.960 341 R CB -0.149 29.740 30.300 -0.684 0.000 0.856 341 R HN 0.722 nan 8.270 nan 0.000 0.436 342 E N 0.167 120.366 120.200 -0.001 0.000 2.077 342 E HA -0.209 4.097 4.350 -0.074 0.000 0.193 342 E C 1.656 178.322 176.600 0.110 0.000 0.989 342 E CA 1.011 57.436 56.400 0.042 0.000 0.800 342 E CB -0.449 29.290 29.700 0.065 0.000 0.746 342 E HN 0.324 nan 8.360 nan 0.000 0.452 343 F N 1.513 121.486 119.950 0.039 0.000 2.126 343 F HA -0.154 4.328 4.527 -0.075 0.000 0.299 343 F C 2.133 177.962 175.800 0.048 0.000 1.096 343 F CA 1.097 59.126 58.000 0.049 0.000 1.255 343 F CB -0.440 38.598 39.000 0.064 0.000 0.997 343 F HN -0.072 nan 8.300 nan 0.000 0.479 344 L N 0.861 122.024 121.223 -0.100 0.000 2.042 344 L HA -0.265 4.031 4.340 -0.074 0.000 0.210 344 L C 2.499 179.285 176.870 -0.139 0.000 1.076 344 L CA 2.020 56.756 54.840 -0.173 0.000 0.749 344 L CB -0.768 41.326 42.059 0.060 0.000 0.893 344 L HN 0.233 nan 8.230 nan 0.000 0.432 345 K N -0.616 119.742 120.400 -0.070 0.000 2.486 345 K HA -0.031 4.245 4.320 -0.074 0.000 0.194 345 K C 1.811 178.376 176.600 -0.057 0.000 1.033 345 K CA 1.172 57.433 56.287 -0.043 0.000 1.004 345 K CB -0.160 32.327 32.500 -0.022 0.000 0.798 345 K HN 0.279 nan 8.250 nan 0.000 0.495 346 S N 0.845 116.483 115.700 -0.104 0.000 2.562 346 S HA 0.089 4.515 4.470 -0.074 0.000 0.221 346 S C 1.028 175.566 174.600 -0.104 0.000 0.975 346 S CA -0.567 57.588 58.200 -0.076 0.000 0.918 346 S CB -0.476 62.708 63.200 -0.027 0.000 0.772 346 S HN 0.194 nan 8.310 nan 0.000 0.531 347 L N 1.930 123.055 121.223 -0.162 0.000 2.456 347 L HA 0.320 4.615 4.340 -0.074 0.000 0.246 347 L C 1.190 178.055 176.870 -0.009 0.000 1.238 347 L CA -0.760 54.010 54.840 -0.117 0.000 0.826 347 L CB 0.166 42.154 42.059 -0.119 0.000 1.150 347 L HN 0.373 nan 8.230 nan 0.000 0.514 348 R N 0.328 120.852 120.500 0.040 0.000 2.553 348 R HA 0.414 4.710 4.340 -0.074 0.000 0.263 348 R C -0.923 175.485 176.300 0.180 0.000 1.066 348 R CA -0.927 55.225 56.100 0.087 0.000 1.135 348 R CB 0.671 31.017 30.300 0.078 0.000 1.148 348 R HN 0.412 nan 8.270 nan 0.000 0.558 349 K N 0.838 121.303 120.400 0.109 0.000 2.202 349 K HA 0.174 4.449 4.320 -0.074 0.000 0.264 349 K C -1.816 174.775 176.600 -0.015 0.000 1.010 349 K CA -1.572 54.742 56.287 0.045 0.000 0.940 349 K CB 0.649 33.145 32.500 -0.007 0.000 0.983 349 K HN 0.510 nan 8.250 nan 0.000 0.475 350 P HA 0.049 nan 4.420 nan 0.000 0.261 350 P C 0.229 177.421 177.300 -0.181 0.000 1.352 350 P CA 0.092 63.071 63.100 -0.202 0.000 0.891 350 P CB 0.092 31.647 31.700 -0.242 0.000 1.383 351 F N 1.379 121.321 119.950 -0.013 0.000 2.154 351 F HA -0.226 4.256 4.527 -0.075 0.000 0.301 351 F C 2.573 178.366 175.800 -0.012 0.000 1.087 351 F CA 1.692 59.695 58.000 0.006 0.000 1.274 351 F CB -1.663 37.340 39.000 0.007 0.000 1.009 351 F HN 0.153 nan 8.300 nan 0.000 0.485 352 C N -1.391 117.993 119.300 0.140 0.000 2.472 352 C HA 0.020 4.436 4.460 -0.074 0.000 0.278 352 C C 1.430 176.441 174.990 0.035 0.000 1.447 352 C CA -0.001 59.050 59.018 0.055 0.000 1.773 352 C CB -1.121 26.632 27.740 0.021 0.000 1.793 352 C HN 0.317 nan 8.230 nan 0.000 0.544 353 D N 0.732 121.143 120.400 0.018 0.000 2.363 353 D HA 0.267 4.863 4.640 -0.074 0.000 0.214 353 D C 1.697 177.996 176.300 -0.001 0.000 1.093 353 D CA 0.143 54.142 54.000 -0.001 0.000 0.837 353 D CB 0.049 40.830 40.800 -0.033 0.000 0.948 353 D HN 0.542 nan 8.370 nan 0.000 0.507 354 I N 0.238 120.823 120.570 0.025 0.000 2.206 354 I HA -0.153 3.973 4.170 -0.074 0.000 0.239 354 I C 2.040 178.190 176.117 0.056 0.000 1.078 354 I CA 0.771 62.092 61.300 0.036 0.000 1.367 354 I CB -0.034 38.016 38.000 0.083 0.000 1.078 354 I HN -0.068 nan 8.210 nan 0.000 0.413 355 M N -0.050 119.610 119.600 0.099 0.000 2.349 355 M HA -0.046 4.390 4.480 -0.074 0.000 0.266 355 M C 2.061 178.498 176.300 0.229 0.000 1.076 355 M CA 1.127 56.501 55.300 0.124 0.000 1.126 355 M CB -1.104 31.618 32.600 0.204 0.000 1.392 355 M HN 0.138 nan 8.290 nan 0.000 0.440 356 E N 0.604 120.932 120.200 0.213 0.000 2.065 356 E HA -0.187 4.119 4.350 -0.074 0.000 0.201 356 E C -0.505 176.193 176.600 0.164 0.000 1.016 356 E CA 1.745 58.267 56.400 0.204 0.000 0.818 356 E CB -1.708 28.046 29.700 0.091 0.000 0.749 356 E HN 0.314 nan 8.360 nan 0.000 0.453 357 P HA -0.117 nan 4.420 nan 0.000 0.217 357 P C 1.105 178.424 177.300 0.031 0.000 1.150 357 P CA 1.519 64.637 63.100 0.029 0.000 0.832 357 P CB 0.046 31.720 31.700 -0.043 0.000 0.787 358 K N -1.420 118.949 120.400 -0.051 0.000 2.097 358 K HA -0.063 4.212 4.320 -0.074 0.000 0.205 358 K C 1.772 178.391 176.600 0.031 0.000 1.050 358 K CA 1.276 57.497 56.287 -0.111 0.000 0.938 358 K CB -1.130 31.206 32.500 -0.274 0.000 0.718 358 K HN 0.067 nan 8.250 nan 0.000 0.442 359 F N 1.727 121.708 119.950 0.052 0.000 2.171 359 F HA -0.186 4.298 4.527 -0.072 0.000 0.300 359 F C 1.752 177.596 175.800 0.074 0.000 1.090 359 F CA 1.467 59.506 58.000 0.064 0.000 1.293 359 F CB -0.203 38.821 39.000 0.040 0.000 1.013 359 F HN 0.085 nan 8.300 nan 0.000 0.486 360 D N -0.759 119.797 120.400 0.260 0.000 2.149 360 D HA -0.188 4.408 4.640 -0.074 0.000 0.201 360 D C 2.116 178.506 176.300 0.149 0.000 0.972 360 D CA 0.976 55.077 54.000 0.168 0.000 0.835 360 D CB -0.645 40.228 40.800 0.123 0.000 0.966 360 D HN 0.288 nan 8.370 nan 0.000 0.476 361 F N 2.048 122.022 119.950 0.040 0.000 2.146 361 F HA -0.083 4.399 4.527 -0.076 0.000 0.298 361 F C 2.211 178.058 175.800 0.078 0.000 1.096 361 F CA 1.501 59.519 58.000 0.030 0.000 1.275 361 F CB -0.121 38.855 39.000 -0.040 0.000 1.008 361 F HN -0.085 nan 8.300 nan 0.000 0.480 362 A N 0.526 123.418 122.820 0.121 0.000 1.969 362 A HA -0.126 4.149 4.320 -0.074 0.000 0.218 362 A C 2.098 179.710 177.584 0.046 0.000 1.169 362 A CA 1.656 53.739 52.037 0.077 0.000 0.635 362 A CB -0.629 18.458 19.000 0.145 0.000 0.810 362 A HN 0.422 nan 8.150 nan 0.000 0.445 363 M N -0.168 119.473 119.600 0.068 0.000 2.117 363 M HA -0.093 4.343 4.480 -0.074 0.000 0.262 363 M C 1.871 178.162 176.300 -0.015 0.000 1.065 363 M CA 1.639 56.972 55.300 0.054 0.000 1.114 363 M CB -1.257 31.387 32.600 0.075 0.000 1.361 363 M HN 0.357 nan 8.290 nan 0.000 0.408 364 K N -1.000 119.361 120.400 -0.066 0.000 2.103 364 K HA -0.087 4.189 4.320 -0.074 0.000 0.204 364 K C 1.896 178.398 176.600 -0.162 0.000 1.052 364 K CA 1.040 57.263 56.287 -0.108 0.000 0.945 364 K CB -0.282 32.152 32.500 -0.111 0.000 0.722 364 K HN 0.134 nan 8.250 nan 0.000 0.443 365 F N 2.017 121.698 119.950 -0.449 0.000 2.128 365 F HA -0.150 4.331 4.527 -0.077 0.000 0.295 365 F C 1.725 177.374 175.800 -0.252 0.000 1.100 365 F CA 1.227 58.946 58.000 -0.469 0.000 1.260 365 F CB 0.005 38.533 39.000 -0.785 0.000 1.009 365 F HN 0.018 nan 8.300 nan 0.000 0.476 366 N N 0.815 119.498 118.700 -0.028 0.000 2.223 366 N HA -0.135 4.561 4.740 -0.074 0.000 0.185 366 N C 1.829 177.274 175.510 -0.109 0.000 1.016 366 N CA 1.207 54.232 53.050 -0.043 0.000 0.863 366 N CB -0.688 37.827 38.487 0.047 0.000 0.983 366 N HN 0.384 nan 8.380 nan 0.000 0.429 367 A N 0.484 123.239 122.820 -0.107 0.000 2.178 367 A HA -0.012 4.264 4.320 -0.074 0.000 0.218 367 A C 2.071 179.573 177.584 -0.137 0.000 1.157 367 A CA 0.609 52.589 52.037 -0.095 0.000 0.689 367 A CB -0.504 18.452 19.000 -0.073 0.000 0.787 367 A HN 0.244 nan 8.150 nan 0.000 0.465 368 L N -1.132 119.946 121.223 -0.241 0.000 2.492 368 L HA -0.008 4.288 4.340 -0.074 0.000 0.223 368 L C 0.311 177.047 176.870 -0.223 0.000 1.132 368 L CA 0.463 55.134 54.840 -0.283 0.000 0.850 368 L CB -0.537 41.231 42.059 -0.485 0.000 0.966 368 L HN 0.473 nan 8.230 nan 0.000 0.454 369 E N 0.528 120.621 120.200 -0.178 0.000 2.476 369 E HA -0.217 4.089 4.350 -0.074 0.000 0.251 369 E C -0.169 176.421 176.600 -0.018 0.000 1.130 369 E CA 0.030 56.386 56.400 -0.073 0.000 0.736 369 E CB -1.954 27.740 29.700 -0.009 0.000 1.298 369 E HN 0.463 nan 8.360 nan 0.000 0.400 370 L N 1.018 122.142 121.223 -0.165 0.000 2.473 370 L HA 0.142 4.438 4.340 -0.074 0.000 0.268 370 L C 1.025 177.897 176.870 0.003 0.000 1.215 370 L CA 0.223 54.992 54.840 -0.119 0.000 0.823 370 L CB 0.139 42.015 42.059 -0.306 0.000 1.099 370 L HN 0.144 nan 8.230 nan 0.000 0.483 371 D N -1.645 118.790 120.400 0.058 0.000 2.506 371 D HA 0.141 4.737 4.640 -0.074 0.000 0.254 371 D C 0.230 176.532 176.300 0.004 0.000 1.089 371 D CA -0.654 53.370 54.000 0.040 0.000 1.050 371 D CB 0.656 41.477 40.800 0.035 0.000 1.221 371 D HN 0.341 nan 8.370 nan 0.000 0.589 372 D N -0.685 119.734 120.400 0.033 0.000 2.182 372 D HA -0.171 4.424 4.640 -0.074 0.000 0.201 372 D C 1.949 178.133 176.300 -0.194 0.000 0.986 372 D CA 1.812 55.820 54.000 0.014 0.000 0.847 372 D CB -0.137 40.833 40.800 0.284 0.000 0.942 372 D HN 0.490 nan 8.370 nan 0.000 0.467 373 S N 0.888 116.359 115.700 -0.381 0.000 2.368 373 S HA -0.161 4.265 4.470 -0.074 0.000 0.225 373 S C 1.539 175.902 174.600 -0.395 0.000 1.030 373 S CA 1.009 58.740 58.200 -0.783 0.000 0.999 373 S CB -0.119 62.690 63.200 -0.651 0.000 0.844 373 S HN 0.090 nan 8.310 nan 0.000 0.459 374 D N 2.160 122.487 120.400 -0.122 0.000 2.078 374 D HA -0.013 4.583 4.640 -0.074 0.000 0.193 374 D C 2.124 178.390 176.300 -0.057 0.000 0.990 374 D CA 1.419 55.402 54.000 -0.029 0.000 0.827 374 D CB -0.511 40.293 40.800 0.007 0.000 0.975 374 D HN 0.432 nan 8.370 nan 0.000 0.451 375 I N 1.763 122.279 120.570 -0.090 0.000 2.194 375 I HA -0.319 3.807 4.170 -0.074 0.000 0.246 375 I C 2.719 178.743 176.117 -0.155 0.000 1.093 375 I CA 1.437 62.715 61.300 -0.036 0.000 1.355 375 I CB -0.498 37.472 38.000 -0.049 0.000 1.046 375 I HN 0.030 nan 8.210 nan 0.000 0.413 376 S N 1.538 116.936 115.700 -0.503 0.000 2.359 376 S HA -0.205 4.221 4.470 -0.074 0.000 0.224 376 S C 1.919 176.557 174.600 0.063 0.000 1.035 376 S CA 1.192 59.133 58.200 -0.431 0.000 1.018 376 S CB -0.800 62.238 63.200 -0.269 0.000 0.876 376 S HN 0.264 nan 8.310 nan 0.000 0.448 377 L N 0.363 121.604 121.223 0.031 0.000 2.056 377 L HA 0.184 4.480 4.340 -0.074 0.000 0.207 377 L C 2.319 179.312 176.870 0.206 0.000 1.078 377 L CA 1.420 56.324 54.840 0.107 0.000 0.749 377 L CB -1.360 40.700 42.059 0.002 0.000 0.901 377 L HN 0.378 nan 8.230 nan 0.000 0.433 378 F N -0.318 119.676 119.950 0.072 0.000 2.134 378 F HA -0.191 4.289 4.527 -0.077 0.000 0.299 378 F C 2.264 178.148 175.800 0.139 0.000 1.097 378 F CA 1.313 59.388 58.000 0.125 0.000 1.264 378 F CB -0.269 38.822 39.000 0.151 0.000 1.001 378 F HN -0.135 nan 8.300 nan 0.000 0.479 379 V N 0.333 120.341 119.914 0.156 0.000 2.427 379 V HA -0.250 3.826 4.120 -0.074 0.000 0.248 379 V C 2.725 178.941 176.094 0.204 0.000 1.051 379 V CA 1.575 63.929 62.300 0.091 0.000 1.048 379 V CB -1.494 30.387 31.823 0.097 0.000 0.666 379 V HN 0.464 nan 8.190 nan 0.000 0.456 380 A N 0.177 123.193 122.820 0.326 0.000 1.902 380 A HA -0.130 4.145 4.320 -0.074 0.000 0.217 380 A C 2.449 180.097 177.584 0.106 0.000 1.181 380 A CA 2.101 54.295 52.037 0.262 0.000 0.623 380 A CB -0.794 18.334 19.000 0.214 0.000 0.818 380 A HN 0.556 nan 8.150 nan 0.000 0.443 381 A N -0.055 122.803 122.820 0.063 0.000 1.883 381 A HA -0.127 4.149 4.320 -0.074 0.000 0.217 381 A C 2.130 179.685 177.584 -0.049 0.000 1.186 381 A CA 1.612 53.658 52.037 0.015 0.000 0.624 381 A CB -0.659 18.355 19.000 0.024 0.000 0.822 381 A HN 0.493 nan 8.150 nan 0.000 0.444 382 I N -0.399 120.076 120.570 -0.158 0.000 2.208 382 I HA -0.276 3.850 4.170 -0.074 0.000 0.245 382 I C 2.308 178.410 176.117 -0.024 0.000 1.097 382 I CA 1.344 62.552 61.300 -0.154 0.000 1.363 382 I CB -0.214 37.638 38.000 -0.246 0.000 1.051 382 I HN 0.345 nan 8.210 nan 0.000 0.413 383 I N -0.256 120.328 120.570 0.024 0.000 2.233 383 I HA -0.233 3.893 4.170 -0.074 0.000 0.243 383 I C 1.264 177.447 176.117 0.109 0.000 1.093 383 I CA 0.768 62.112 61.300 0.072 0.000 1.380 383 I CB -0.169 37.870 38.000 0.065 0.000 1.067 383 I HN 0.241 nan 8.210 nan 0.000 0.413 384 C N 1.617 120.973 119.300 0.092 0.000 3.093 384 C HA 0.172 4.588 4.460 -0.074 0.000 0.515 384 C C 0.914 175.932 174.990 0.046 0.000 1.253 384 C CA -1.134 57.939 59.018 0.093 0.000 1.476 384 C CB -1.924 25.864 27.740 0.080 0.000 1.873 384 C HN 0.483 nan 8.230 nan 0.000 0.632 385 C N 1.318 120.643 119.300 0.043 0.000 2.281 385 C HA 0.507 4.923 4.460 -0.074 0.000 0.336 385 C C 1.825 176.816 174.990 0.003 0.000 1.217 385 C CA 0.035 59.065 59.018 0.020 0.000 1.730 385 C CB -0.759 26.992 27.740 0.018 0.000 2.338 385 C HN 0.886 nan 8.230 nan 0.000 0.521 386 G N 3.320 112.116 108.800 -0.006 0.000 2.679 386 G HA2 -0.054 3.862 3.960 -0.074 0.000 0.212 386 G HA3 -0.054 3.862 3.960 -0.074 0.000 0.212 386 G C 0.777 175.662 174.900 -0.026 0.000 1.137 386 G CA 0.443 45.532 45.100 -0.018 0.000 0.787 386 G HN 0.802 nan 8.290 nan 0.000 0.534 387 D N 0.033 120.415 120.400 -0.029 0.000 2.340 387 D HA 0.069 4.665 4.640 -0.074 0.000 0.220 387 D C 0.949 177.190 176.300 -0.099 0.000 1.039 387 D CA -0.041 53.931 54.000 -0.046 0.000 0.866 387 D CB 0.247 41.029 40.800 -0.030 0.000 0.913 387 D HN -0.026 nan 8.370 nan 0.000 0.523 388 R N 2.411 122.842 120.500 -0.114 0.000 2.449 388 R HA 0.143 4.439 4.340 -0.074 0.000 0.296 388 R C -2.184 173.974 176.300 -0.238 0.000 1.047 388 R CA -1.656 54.300 56.100 -0.241 0.000 1.018 388 R CB -0.736 29.485 30.300 -0.130 0.000 0.962 388 R HN 0.147 nan 8.270 nan 0.000 0.428 389 P HA -0.048 nan 4.420 nan 0.000 0.267 389 P C 0.623 177.871 177.300 -0.088 0.000 1.200 389 P CA 0.492 63.468 63.100 -0.208 0.000 0.772 389 P CB 0.550 32.105 31.700 -0.243 0.000 0.855 390 G N 1.284 110.065 108.800 -0.031 0.000 2.179 390 G HA2 -0.255 3.661 3.960 -0.074 0.000 0.260 390 G HA3 -0.255 3.661 3.960 -0.074 0.000 0.260 390 G C 0.168 175.071 174.900 0.004 0.000 0.977 390 G CA -0.143 44.962 45.100 0.008 0.000 0.641 390 G HN 0.502 nan 8.290 nan 0.000 0.533 391 L N 0.756 121.971 121.223 -0.013 0.000 2.499 391 L HA 0.235 4.530 4.340 -0.074 0.000 0.273 391 L C 2.032 178.897 176.870 -0.009 0.000 1.195 391 L CA -0.273 54.560 54.840 -0.012 0.000 0.882 391 L CB 0.641 42.685 42.059 -0.024 0.000 1.133 391 L HN 0.168 nan 8.230 nan 0.000 0.483 392 L N 2.952 124.171 121.223 -0.007 0.000 2.056 392 L HA -0.027 4.269 4.340 -0.074 0.000 0.202 392 L C 1.376 178.248 176.870 0.003 0.000 1.086 392 L CA 0.886 55.724 54.840 -0.003 0.000 0.758 392 L CB -0.211 41.845 42.059 -0.004 0.000 0.912 392 L HN 0.673 nan 8.230 nan 0.000 0.446 393 N N 0.465 119.172 118.700 0.011 0.000 3.303 393 N HA 0.079 4.775 4.740 -0.074 0.000 0.304 393 N C 1.046 176.580 175.510 0.040 0.000 1.302 393 N CA -0.434 52.638 53.050 0.037 0.000 1.213 393 N CB 0.518 39.050 38.487 0.074 0.000 1.481 393 N HN 0.028 nan 8.380 nan 0.000 0.546 394 V N 1.673 121.597 119.914 0.017 0.000 2.215 394 V HA -0.297 3.779 4.120 -0.074 0.000 0.249 394 V C 2.568 178.674 176.094 0.020 0.000 1.054 394 V CA 2.388 64.692 62.300 0.006 0.000 1.012 394 V CB -1.140 30.684 31.823 0.001 0.000 0.639 394 V HN 0.713 nan 8.190 nan 0.000 0.448 395 G N -0.930 107.890 108.800 0.034 0.000 2.606 395 G HA2 -0.442 3.474 3.960 -0.074 0.000 0.221 395 G HA3 -0.442 3.474 3.960 -0.074 0.000 0.221 395 G C 1.455 176.404 174.900 0.082 0.000 1.152 395 G CA 1.944 47.071 45.100 0.046 0.000 0.765 395 G HN 0.728 nan 8.290 nan 0.000 0.595 396 H N 0.895 119.957 119.070 -0.014 0.000 2.293 396 H HA 0.070 4.582 4.556 -0.074 0.000 0.300 396 H C 2.573 177.894 175.328 -0.013 0.000 1.082 396 H CA 1.632 57.670 56.048 -0.016 0.000 1.308 396 H CB -0.497 29.248 29.762 -0.027 0.000 1.375 396 H HN 0.343 nan 8.280 nan 0.000 0.495 397 I N 0.603 121.055 120.570 -0.197 0.000 2.264 397 I HA -0.261 3.865 4.170 -0.074 0.000 0.248 397 I C 2.328 178.374 176.117 -0.118 0.000 1.111 397 I CA 1.733 62.886 61.300 -0.245 0.000 1.382 397 I CB -0.329 37.589 38.000 -0.136 0.000 1.060 397 I HN 0.444 nan 8.210 nan 0.000 0.418 398 E N 0.665 120.837 120.200 -0.047 0.000 2.110 398 E HA -0.299 4.007 4.350 -0.074 0.000 0.193 398 E C 2.086 178.685 176.600 -0.002 0.000 0.988 398 E CA 1.313 57.706 56.400 -0.011 0.000 0.804 398 E CB -0.104 29.599 29.700 0.007 0.000 0.745 398 E HN 0.377 nan 8.360 nan 0.000 0.458 399 K N 1.083 121.483 120.400 0.001 0.000 2.057 399 K HA -0.148 4.127 4.320 -0.074 0.000 0.207 399 K C 2.051 178.655 176.600 0.005 0.000 1.049 399 K CA 1.286 57.586 56.287 0.021 0.000 0.931 399 K CB -0.084 32.458 32.500 0.071 0.000 0.714 399 K HN 0.011 nan 8.250 nan 0.000 0.440 400 M N 0.581 120.152 119.600 -0.047 0.000 2.080 400 M HA -0.241 4.195 4.480 -0.074 0.000 0.260 400 M C 2.581 178.885 176.300 0.007 0.000 1.068 400 M CA 2.054 57.329 55.300 -0.042 0.000 1.109 400 M CB -0.237 32.291 32.600 -0.119 0.000 1.342 400 M HN 0.363 nan 8.290 nan 0.000 0.405 401 Q N 0.158 119.964 119.800 0.010 0.000 2.124 401 Q HA -0.255 4.040 4.340 -0.074 0.000 0.202 401 Q C 1.847 177.889 176.000 0.071 0.000 0.977 401 Q CA 1.821 57.651 55.803 0.045 0.000 0.850 401 Q CB -0.085 28.678 28.738 0.041 0.000 0.901 401 Q HN 0.547 nan 8.270 nan 0.000 0.429 402 E N -0.956 119.279 120.200 0.059 0.000 2.085 402 E HA -0.185 4.121 4.350 -0.074 0.000 0.194 402 E C 1.765 178.418 176.600 0.089 0.000 0.994 402 E CA 1.313 57.755 56.400 0.070 0.000 0.801 402 E CB -0.300 29.423 29.700 0.037 0.000 0.743 402 E HN 0.496 nan 8.360 nan 0.000 0.453 403 G N 0.720 109.563 108.800 0.071 0.000 2.421 403 G HA2 -0.144 3.772 3.960 -0.074 0.000 0.217 403 G HA3 -0.144 3.772 3.960 -0.074 0.000 0.217 403 G C 1.557 176.528 174.900 0.117 0.000 1.143 403 G CA 0.565 45.720 45.100 0.092 0.000 0.784 403 G HN 0.235 nan 8.290 nan 0.000 0.541 404 I N 0.324 120.951 120.570 0.094 0.000 2.233 404 I HA -0.094 4.032 4.170 -0.074 0.000 0.243 404 I C 2.695 178.878 176.117 0.110 0.000 1.093 404 I CA 0.393 61.748 61.300 0.091 0.000 1.380 404 I CB -0.186 37.863 38.000 0.082 0.000 1.067 404 I HN -0.022 nan 8.210 nan 0.000 0.413 405 V N 0.520 120.516 119.914 0.136 0.000 2.490 405 V HA -0.320 3.756 4.120 -0.074 0.000 0.250 405 V C 2.470 178.610 176.094 0.077 0.000 1.061 405 V CA 2.171 64.574 62.300 0.173 0.000 1.064 405 V CB -0.977 30.987 31.823 0.235 0.000 0.670 405 V HN 0.488 nan 8.190 nan 0.000 0.461 406 H N 0.151 119.215 119.070 -0.010 0.000 2.326 406 H HA -0.110 4.401 4.556 -0.074 0.000 0.301 406 H C 2.063 177.351 175.328 -0.067 0.000 1.081 406 H CA 2.167 58.177 56.048 -0.063 0.000 1.334 406 H CB -0.255 29.493 29.762 -0.023 0.000 1.385 406 H HN 0.174 nan 8.280 nan 0.000 0.504 407 V N 0.638 120.513 119.914 -0.064 0.000 2.490 407 V HA -0.187 3.888 4.120 -0.074 0.000 0.250 407 V C 2.536 178.587 176.094 -0.071 0.000 1.061 407 V CA 1.456 63.700 62.300 -0.093 0.000 1.064 407 V CB -0.693 31.136 31.823 0.009 0.000 0.670 407 V HN 0.379 nan 8.190 nan 0.000 0.461 408 L N 0.461 121.663 121.223 -0.035 0.000 2.056 408 L HA -0.104 4.191 4.340 -0.074 0.000 0.207 408 L C 2.527 179.357 176.870 -0.067 0.000 1.078 408 L CA 2.080 56.937 54.840 0.029 0.000 0.749 408 L CB -0.754 41.398 42.059 0.156 0.000 0.901 408 L HN 0.212 nan 8.230 nan 0.000 0.433 409 R N -0.580 119.705 120.500 -0.359 0.000 2.080 409 R HA -0.157 4.138 4.340 -0.074 0.000 0.236 409 R C 2.285 178.412 176.300 -0.289 0.000 1.137 409 R CA 2.177 57.912 56.100 -0.608 0.000 0.943 409 R CB -0.470 29.277 30.300 -0.922 0.000 0.846 409 R HN 0.457 nan 8.270 nan 0.000 0.431 410 L N -0.672 120.379 121.223 -0.286 0.000 2.131 410 L HA -0.177 4.119 4.340 -0.074 0.000 0.210 410 L C 2.508 179.330 176.870 -0.080 0.000 1.092 410 L CA 1.535 56.260 54.840 -0.191 0.000 0.759 410 L CB -0.634 41.276 42.059 -0.249 0.000 0.903 410 L HN 0.417 nan 8.230 nan 0.000 0.435 411 H N -0.017 118.983 119.070 -0.118 0.000 2.357 411 H HA -0.151 4.362 4.556 -0.071 0.000 0.301 411 H C 2.037 177.354 175.328 -0.018 0.000 1.082 411 H CA 1.444 57.454 56.048 -0.062 0.000 1.342 411 H CB 0.204 29.936 29.762 -0.050 0.000 1.389 411 H HN 0.016 nan 8.280 nan 0.000 0.511 412 L N 0.707 121.957 121.223 0.046 0.000 2.093 412 L HA -0.141 4.155 4.340 -0.074 0.000 0.208 412 L C 2.356 179.231 176.870 0.008 0.000 1.085 412 L CA 1.550 56.417 54.840 0.046 0.000 0.755 412 L CB -1.005 41.085 42.059 0.051 0.000 0.904 412 L HN 0.429 nan 8.230 nan 0.000 0.435 413 Q N -1.126 118.649 119.800 -0.042 0.000 2.096 413 Q HA -0.201 4.095 4.340 -0.074 0.000 0.204 413 Q C 2.287 178.244 176.000 -0.073 0.000 0.982 413 Q CA 2.109 57.879 55.803 -0.054 0.000 0.850 413 Q CB -0.186 28.509 28.738 -0.073 0.000 0.901 413 Q HN 0.655 nan 8.270 nan 0.000 0.422 414 S N -0.347 115.286 115.700 -0.111 0.000 2.458 414 S HA -0.030 4.396 4.470 -0.074 0.000 0.223 414 S C 1.542 176.037 174.600 -0.175 0.000 1.019 414 S CA 0.888 59.010 58.200 -0.130 0.000 0.937 414 S CB -0.021 63.100 63.200 -0.131 0.000 0.788 414 S HN 0.220 nan 8.310 nan 0.000 0.511 415 N N 1.138 119.696 118.700 -0.236 0.000 2.395 415 N HA 0.045 4.740 4.740 -0.074 0.000 0.175 415 N C -0.180 175.121 175.510 -0.349 0.000 1.029 415 N CA 0.783 53.648 53.050 -0.307 0.000 0.897 415 N CB -0.032 38.198 38.487 -0.429 0.000 0.991 415 N HN 0.557 nan 8.380 nan 0.000 0.441 416 H N -1.154 117.828 119.070 -0.148 0.000 2.624 416 H HA 0.266 4.777 4.556 -0.076 0.000 0.233 416 H C -1.806 173.465 175.328 -0.094 0.000 1.376 416 H CA -1.309 54.675 56.048 -0.107 0.000 1.137 416 H CB 1.159 30.866 29.762 -0.091 0.000 1.867 416 H HN 0.217 nan 8.280 nan 0.000 0.547 417 P HA -0.197 nan 4.420 nan 0.000 0.219 417 P C 1.039 178.314 177.300 -0.043 0.000 1.146 417 P CA 1.331 64.403 63.100 -0.046 0.000 0.808 417 P CB 0.558 32.219 31.700 -0.065 0.000 0.779 418 D N -0.922 119.456 120.400 -0.035 0.000 2.269 418 D HA -0.108 4.487 4.640 -0.074 0.000 0.208 418 D C 0.395 176.681 176.300 -0.025 0.000 0.963 418 D CA 0.564 54.543 54.000 -0.034 0.000 0.864 418 D CB -0.727 40.051 40.800 -0.035 0.000 0.936 418 D HN 0.095 nan 8.370 nan 0.000 0.505 419 D N 1.032 121.434 120.400 0.004 0.000 2.317 419 D HA 0.102 4.697 4.640 -0.074 0.000 0.234 419 D C 1.877 178.145 176.300 -0.053 0.000 1.112 419 D CA -0.529 53.466 54.000 -0.009 0.000 0.840 419 D CB 1.254 42.061 40.800 0.011 0.000 1.078 419 D HN 0.177 nan 8.370 nan 0.000 0.486 420 I N 0.658 121.174 120.570 -0.090 0.000 4.509 420 I HA -0.299 3.827 4.170 -0.074 0.000 0.077 420 I C 0.297 176.250 176.117 -0.272 0.000 0.683 420 I CA 1.323 62.485 61.300 -0.230 0.000 0.952 420 I CB -0.569 37.378 38.000 -0.088 0.000 0.810 420 I HN 0.162 nan 8.210 nan 0.000 0.345 421 F N 1.049 121.006 119.950 0.012 0.000 2.753 421 F HA 0.348 4.830 4.527 -0.075 0.000 0.314 421 F C 0.993 176.803 175.800 0.016 0.000 1.215 421 F CA -0.497 57.524 58.000 0.036 0.000 1.243 421 F CB 0.155 39.172 39.000 0.028 0.000 1.400 421 F HN 0.215 nan 8.300 nan 0.000 0.548 422 L N 0.490 121.788 121.223 0.125 0.000 2.187 422 L HA -0.180 4.116 4.340 -0.074 0.000 0.213 422 L C 2.142 179.051 176.870 0.064 0.000 1.100 422 L CA 1.748 56.603 54.840 0.025 0.000 0.765 422 L CB -0.686 41.322 42.059 -0.085 0.000 0.904 422 L HN 0.391 nan 8.230 nan 0.000 0.437 423 F N 2.005 121.968 119.950 0.021 0.000 2.084 423 F HA 0.014 4.495 4.527 -0.076 0.000 0.296 423 F C -0.612 175.234 175.800 0.076 0.000 1.111 423 F CA 0.999 59.025 58.000 0.044 0.000 1.224 423 F CB -1.811 37.226 39.000 0.062 0.000 0.991 423 F HN 0.164 nan 8.300 nan 0.000 0.471 424 P HA -0.160 nan 4.420 nan 0.000 0.223 424 P C 1.002 178.196 177.300 -0.177 0.000 1.151 424 P CA 1.658 64.592 63.100 -0.277 0.000 0.787 424 P CB -0.178 31.483 31.700 -0.064 0.000 0.788 425 K N -0.107 120.240 120.400 -0.087 0.000 2.057 425 K HA -0.032 4.244 4.320 -0.074 0.000 0.206 425 K C 2.345 178.901 176.600 -0.073 0.000 1.050 425 K CA 1.014 57.259 56.287 -0.070 0.000 0.935 425 K CB -0.559 31.903 32.500 -0.063 0.000 0.715 425 K HN 0.168 nan 8.250 nan 0.000 0.439 426 L N 0.986 122.145 121.223 -0.107 0.000 2.046 426 L HA -0.196 4.100 4.340 -0.074 0.000 0.208 426 L C 2.358 179.312 176.870 0.140 0.000 1.077 426 L CA 1.180 56.002 54.840 -0.029 0.000 0.747 426 L CB -0.566 41.480 42.059 -0.022 0.000 0.896 426 L HN 0.210 nan 8.230 nan 0.000 0.432 427 L N -0.521 120.650 121.223 -0.086 0.000 2.127 427 L HA -0.258 4.037 4.340 -0.074 0.000 0.211 427 L C 2.680 179.572 176.870 0.037 0.000 1.089 427 L CA 1.234 56.037 54.840 -0.062 0.000 0.757 427 L CB -0.443 41.459 42.059 -0.262 0.000 0.899 427 L HN 0.393 nan 8.230 nan 0.000 0.434 428 Q N -0.026 119.787 119.800 0.021 0.000 2.123 428 Q HA -0.174 4.122 4.340 -0.074 0.000 0.199 428 Q C 2.078 178.169 176.000 0.152 0.000 0.966 428 Q CA 1.003 56.839 55.803 0.055 0.000 0.845 428 Q CB 0.253 29.002 28.738 0.018 0.000 0.907 428 Q HN 0.218 nan 8.270 nan 0.000 0.439 429 K N 0.219 120.754 120.400 0.226 0.000 2.209 429 K HA -0.108 4.168 4.320 -0.074 0.000 0.204 429 K C 1.901 178.787 176.600 0.476 0.000 1.048 429 K CA 1.192 57.727 56.287 0.414 0.000 0.940 429 K CB -0.250 32.546 32.500 0.493 0.000 0.729 429 K HN 0.393 nan 8.250 nan 0.000 0.451 430 M N 0.073 119.915 119.600 0.404 0.000 2.099 430 M HA -0.123 4.313 4.480 -0.074 0.000 0.262 430 M C 2.341 178.726 176.300 0.142 0.000 1.067 430 M CA 1.744 57.189 55.300 0.243 0.000 1.124 430 M CB -0.428 32.247 32.600 0.123 0.000 1.353 430 M HN 0.128 nan 8.290 nan 0.000 0.410 431 A N 0.480 123.372 122.820 0.119 0.000 1.908 431 A HA -0.206 4.070 4.320 -0.074 0.000 0.218 431 A C 1.725 179.357 177.584 0.080 0.000 1.181 431 A CA 2.052 54.135 52.037 0.077 0.000 0.627 431 A CB -0.837 18.197 19.000 0.057 0.000 0.818 431 A HN 0.435 nan 8.150 nan 0.000 0.445 432 D N 0.064 120.542 120.400 0.130 0.000 2.149 432 D HA -0.130 4.466 4.640 -0.074 0.000 0.198 432 D C 1.944 178.265 176.300 0.034 0.000 0.990 432 D CA 1.096 55.176 54.000 0.133 0.000 0.839 432 D CB -0.342 40.628 40.800 0.283 0.000 0.948 432 D HN 0.473 nan 8.370 nan 0.000 0.460 433 L N 0.222 121.452 121.223 0.011 0.000 2.046 433 L HA -0.133 4.163 4.340 -0.074 0.000 0.208 433 L C 2.652 179.498 176.870 -0.040 0.000 1.077 433 L CA 0.826 55.578 54.840 -0.145 0.000 0.747 433 L CB -0.234 41.772 42.059 -0.088 0.000 0.896 433 L HN -0.070 nan 8.230 nan 0.000 0.432 434 R N -0.192 120.322 120.500 0.022 0.000 2.103 434 R HA -0.252 4.044 4.340 -0.074 0.000 0.242 434 R C 2.354 178.645 176.300 -0.015 0.000 1.142 434 R CA 1.704 57.837 56.100 0.055 0.000 0.960 434 R CB -0.105 30.232 30.300 0.062 0.000 0.858 434 R HN 0.195 nan 8.270 nan 0.000 0.439 435 Q N -0.078 119.695 119.800 -0.045 0.000 2.187 435 Q HA -0.018 4.277 4.340 -0.074 0.000 0.199 435 Q C 1.859 177.793 176.000 -0.111 0.000 0.957 435 Q CA 1.061 56.812 55.803 -0.088 0.000 0.857 435 Q CB -0.108 28.599 28.738 -0.053 0.000 0.929 435 Q HN 0.362 nan 8.270 nan 0.000 0.453 436 L N -0.531 120.615 121.223 -0.128 0.000 2.046 436 L HA -0.141 4.154 4.340 -0.074 0.000 0.208 436 L C 1.876 178.644 176.870 -0.170 0.000 1.077 436 L CA 1.246 55.956 54.840 -0.217 0.000 0.747 436 L CB -0.307 41.519 42.059 -0.388 0.000 0.896 436 L HN 0.177 nan 8.230 nan 0.000 0.432 437 V N -0.598 119.299 119.914 -0.027 0.000 2.358 437 V HA -0.250 3.825 4.120 -0.074 0.000 0.246 437 V C 2.563 178.714 176.094 0.096 0.000 1.047 437 V CA 2.118 64.516 62.300 0.165 0.000 1.035 437 V CB -0.736 31.270 31.823 0.305 0.000 0.658 437 V HN 0.464 nan 8.190 nan 0.000 0.452 438 T N -0.003 114.468 114.554 -0.140 0.000 2.720 438 T HA -0.218 4.087 4.350 -0.074 0.000 0.268 438 T C 1.769 176.357 174.700 -0.186 0.000 1.037 438 T CA 1.819 63.652 62.100 -0.446 0.000 1.144 438 T CB -0.264 68.186 68.868 -0.697 0.000 0.864 438 T HN 0.620 nan 8.240 nan 0.000 0.444 439 E N -0.177 119.944 120.200 -0.133 0.000 2.204 439 E HA -0.133 4.172 4.350 -0.074 0.000 0.194 439 E C 2.116 178.672 176.600 -0.074 0.000 0.989 439 E CA 0.631 56.969 56.400 -0.102 0.000 0.824 439 E CB -0.128 29.511 29.700 -0.102 0.000 0.756 439 E HN 0.562 nan 8.360 nan 0.000 0.477 440 H N 0.690 119.679 119.070 -0.136 0.000 2.343 440 H HA 0.077 4.590 4.556 -0.072 0.000 0.303 440 H C 2.026 177.303 175.328 -0.085 0.000 1.068 440 H CA 1.434 57.406 56.048 -0.126 0.000 1.359 440 H CB 0.118 29.792 29.762 -0.146 0.000 1.402 440 H HN 0.153 nan 8.280 nan 0.000 0.515 441 A N 0.967 123.836 122.820 0.081 0.000 2.024 441 A HA -0.206 4.070 4.320 -0.074 0.000 0.220 441 A C 2.430 179.923 177.584 -0.151 0.000 1.164 441 A CA 1.719 53.762 52.037 0.010 0.000 0.643 441 A CB -0.682 18.549 19.000 0.385 0.000 0.806 441 A HN 0.626 nan 8.150 nan 0.000 0.451 442 Q N -1.231 118.506 119.800 -0.104 0.000 2.046 442 Q HA -0.127 4.168 4.340 -0.074 0.000 0.200 442 Q C 1.968 177.860 176.000 -0.179 0.000 0.975 442 Q CA 1.398 57.134 55.803 -0.112 0.000 0.836 442 Q CB -0.175 28.507 28.738 -0.093 0.000 0.896 442 Q HN 0.529 nan 8.270 nan 0.000 0.428 443 L N 0.023 121.105 121.223 -0.235 0.000 2.141 443 L HA -0.101 4.195 4.340 -0.074 0.000 0.209 443 L C 2.035 178.711 176.870 -0.325 0.000 1.094 443 L CA 1.242 55.918 54.840 -0.273 0.000 0.763 443 L CB -0.402 41.483 42.059 -0.290 0.000 0.908 443 L HN 0.055 nan 8.230 nan 0.000 0.437 444 V N -1.050 118.616 119.914 -0.415 0.000 2.809 444 V HA -0.221 3.855 4.120 -0.074 0.000 0.256 444 V C 2.463 178.391 176.094 -0.277 0.000 1.080 444 V CA 1.157 63.239 62.300 -0.364 0.000 1.102 444 V CB -0.294 31.171 31.823 -0.597 0.000 0.705 444 V HN 0.456 nan 8.190 nan 0.000 0.475 445 Q N 0.014 119.658 119.800 -0.261 0.000 2.172 445 Q HA 0.015 4.311 4.340 -0.074 0.000 0.200 445 Q C 1.909 177.819 176.000 -0.151 0.000 0.964 445 Q CA 1.459 57.154 55.803 -0.180 0.000 0.855 445 Q CB -0.244 28.415 28.738 -0.132 0.000 0.918 445 Q HN 0.700 nan 8.270 nan 0.000 0.444 446 I N -0.710 119.757 120.570 -0.172 0.000 2.830 446 I HA -0.126 3.999 4.170 -0.074 0.000 0.263 446 I C 1.524 177.525 176.117 -0.192 0.000 1.230 446 I CA 0.634 61.837 61.300 -0.162 0.000 1.480 446 I CB -0.191 37.707 38.000 -0.170 0.000 1.095 446 I HN 0.136 nan 8.210 nan 0.000 0.455 447 I N 0.635 121.067 120.570 -0.230 0.000 2.494 447 I HA -0.119 4.007 4.170 -0.074 0.000 0.250 447 I C 2.491 178.492 176.117 -0.193 0.000 1.112 447 I CA 0.817 61.958 61.300 -0.266 0.000 1.438 447 I CB -0.226 37.584 38.000 -0.318 0.000 1.111 447 I HN 0.069 nan 8.210 nan 0.000 0.431 448 K N 1.078 121.387 120.400 -0.152 0.000 2.147 448 K HA -0.152 4.124 4.320 -0.074 0.000 0.205 448 K C 1.537 178.085 176.600 -0.086 0.000 1.049 448 K CA 1.050 57.274 56.287 -0.106 0.000 0.936 448 K CB 0.123 32.578 32.500 -0.074 0.000 0.722 448 K HN 0.050 nan 8.250 nan 0.000 0.446 449 K N 0.100 120.445 120.400 -0.091 0.000 3.010 449 K HA 0.078 4.353 4.320 -0.074 0.000 0.211 449 K C -0.564 175.994 176.600 -0.070 0.000 1.146 449 K CA 0.183 56.428 56.287 -0.069 0.000 1.070 449 K CB 0.727 33.191 32.500 -0.060 0.000 0.908 449 K HN -0.101 nan 8.250 nan 0.000 0.463 450 T N -1.223 113.286 114.554 -0.075 0.000 3.669 450 T HA 0.036 4.341 4.350 -0.074 0.000 0.294 450 T C -0.660 174.015 174.700 -0.041 0.000 0.884 450 T CA -0.307 61.756 62.100 -0.061 0.000 0.815 450 T CB 0.337 69.157 68.868 -0.079 0.000 1.215 450 T HN 0.119 nan 8.240 nan 0.000 0.815 451 E N 1.340 121.510 120.200 -0.050 0.000 3.544 451 E HA 0.323 4.628 4.350 -0.074 0.000 0.264 451 E C 0.569 177.135 176.600 -0.056 0.000 1.225 451 E CA -0.048 56.346 56.400 -0.010 0.000 1.045 451 E CB 0.821 30.578 29.700 0.095 0.000 1.338 451 E HN 0.089 nan 8.360 nan 0.000 0.395 452 S N 1.036 116.706 115.700 -0.051 0.000 2.520 452 S HA -0.171 4.255 4.470 -0.074 0.000 0.249 452 S C 1.193 175.757 174.600 -0.061 0.000 0.983 452 S CA 1.412 59.579 58.200 -0.055 0.000 0.958 452 S CB 0.131 63.309 63.200 -0.037 0.000 0.750 452 S HN 0.323 nan 8.310 nan 0.000 0.527 453 D N 1.179 121.540 120.400 -0.065 0.000 2.097 453 D HA 0.120 4.716 4.640 -0.074 0.000 0.197 453 D C 0.882 177.124 176.300 -0.096 0.000 0.984 453 D CA 1.160 55.117 54.000 -0.070 0.000 0.826 453 D CB -0.230 40.528 40.800 -0.069 0.000 0.973 453 D HN 0.480 nan 8.370 nan 0.000 0.460 454 A N -0.247 122.469 122.820 -0.173 0.000 2.388 454 A HA 0.627 4.903 4.320 -0.074 0.000 0.257 454 A C -0.119 177.365 177.584 -0.166 0.000 1.095 454 A CA 0.111 51.985 52.037 -0.272 0.000 0.791 454 A CB 0.636 19.137 19.000 -0.832 0.000 1.029 454 A HN 0.197 nan 8.150 nan 0.000 0.489 455 A N 1.861 124.684 122.820 0.005 0.000 2.423 455 A HA 0.746 5.022 4.320 -0.074 0.000 0.304 455 A C -0.708 177.044 177.584 0.280 0.000 1.104 455 A CA -0.563 51.531 52.037 0.095 0.000 0.757 455 A CB 0.984 20.028 19.000 0.074 0.000 1.313 455 A HN 0.805 nan 8.150 nan 0.000 0.423 456 L N 0.946 122.332 121.223 0.270 0.000 2.334 456 L HA 0.374 4.670 4.340 -0.074 0.000 0.275 456 L C 0.279 177.322 176.870 0.288 0.000 1.036 456 L CA -0.798 54.257 54.840 0.358 0.000 0.807 456 L CB 1.618 43.888 42.059 0.351 0.000 1.231 456 L HN 0.967 nan 8.230 nan 0.000 0.438 457 H N 4.378 123.571 119.070 0.205 0.000 2.928 457 H HA 0.035 4.548 4.556 -0.071 0.000 0.338 457 H C -1.557 173.846 175.328 0.125 0.000 1.047 457 H CA -0.838 55.296 56.048 0.144 0.000 1.435 457 H CB 1.130 30.959 29.762 0.112 0.000 1.428 457 H HN 0.298 nan 8.280 nan 0.000 0.590 458 P HA -0.244 nan 4.420 nan 0.000 0.217 458 P C 1.536 178.958 177.300 0.203 0.000 1.148 458 P CA 0.868 64.021 63.100 0.088 0.000 0.828 458 P CB 0.248 31.927 31.700 -0.036 0.000 0.783 459 L N -0.557 120.919 121.223 0.421 0.000 2.056 459 L HA -0.076 4.219 4.340 -0.074 0.000 0.207 459 L C 2.490 179.439 176.870 0.132 0.000 1.078 459 L CA 1.590 56.566 54.840 0.227 0.000 0.749 459 L CB -1.402 40.748 42.059 0.151 0.000 0.901 459 L HN -0.169 nan 8.230 nan 0.000 0.433 460 L N -0.888 120.452 121.223 0.195 0.000 2.156 460 L HA -0.138 4.158 4.340 -0.074 0.000 0.208 460 L C 2.540 179.562 176.870 0.254 0.000 1.095 460 L CA 1.061 56.007 54.840 0.177 0.000 0.770 460 L CB -0.585 41.643 42.059 0.281 0.000 0.914 460 L HN 0.377 nan 8.230 nan 0.000 0.439 461 Q N 1.239 121.197 119.800 0.262 0.000 2.123 461 Q HA -0.213 4.083 4.340 -0.074 0.000 0.199 461 Q C 1.938 178.037 176.000 0.164 0.000 0.966 461 Q CA 1.851 57.804 55.803 0.251 0.000 0.845 461 Q CB -0.068 28.780 28.738 0.182 0.000 0.907 461 Q HN 0.663 nan 8.270 nan 0.000 0.439 462 E N -0.535 119.727 120.200 0.104 0.000 2.204 462 E HA -0.140 4.166 4.350 -0.074 0.000 0.194 462 E C 1.879 178.485 176.600 0.010 0.000 0.989 462 E CA 1.096 57.528 56.400 0.053 0.000 0.824 462 E CB -0.375 29.347 29.700 0.037 0.000 0.756 462 E HN 0.458 nan 8.360 nan 0.000 0.477 463 I N 0.140 120.700 120.570 -0.017 0.000 2.233 463 I HA -0.231 3.895 4.170 -0.074 0.000 0.243 463 I C 1.964 178.005 176.117 -0.128 0.000 1.093 463 I CA 1.049 62.275 61.300 -0.124 0.000 1.380 463 I CB -0.245 37.645 38.000 -0.183 0.000 1.067 463 I HN 0.037 nan 8.210 nan 0.000 0.413 464 Y N 0.788 121.114 120.300 0.043 0.000 2.242 464 Y HA -0.081 4.426 4.550 -0.072 0.000 0.291 464 Y C 1.542 177.434 175.900 -0.014 0.000 1.137 464 Y CA 0.496 58.610 58.100 0.023 0.000 1.181 464 Y CB -0.525 37.970 38.460 0.059 0.000 0.989 464 Y HN 0.048 nan 8.280 nan 0.000 0.527 465 R N 1.960 122.552 120.500 0.153 0.000 2.504 465 R HA -0.128 4.168 4.340 -0.074 0.000 0.291 465 R C -0.275 176.041 176.300 0.028 0.000 0.974 465 R CA 0.636 56.785 56.100 0.082 0.000 1.077 465 R CB -0.220 30.117 30.300 0.062 0.000 0.926 465 R HN 0.364 nan 8.270 nan 0.000 0.407 466 D N 3.234 123.656 120.400 0.037 0.000 2.751 466 D HA -0.285 4.311 4.640 -0.074 0.000 0.233 466 D C 0.587 176.876 176.300 -0.019 0.000 1.149 466 D CA 1.369 55.384 54.000 0.024 0.000 0.682 466 D CB -0.627 40.186 40.800 0.022 0.000 1.068 466 D HN 0.702 nan 8.370 nan 0.000 0.429 467 M N -1.396 118.169 119.600 -0.057 0.000 2.191 467 M HA -0.065 4.371 4.480 -0.074 0.000 0.262 467 M C 0.366 176.480 176.300 -0.310 0.000 1.083 467 M CA 1.480 56.610 55.300 -0.283 0.000 1.154 467 M CB 0.423 32.835 32.600 -0.314 0.000 1.344 467 M HN 0.096 nan 8.290 nan 0.000 0.431 468 Y N 0.000 120.391 120.300 0.151 0.000 2.660 468 Y HA 0.000 4.505 4.550 -0.074 0.000 0.201 468 Y CA 0.000 58.184 58.100 0.141 0.000 1.940 468 Y CB 0.000 38.536 38.460 0.126 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758