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 2znn_1_A DATA FIRST_RESID 202 DATA SEQUENCE DLKSLAKRIY EAYLKNFNMN KVKARVILSX XXXXXXPFVI HDMETLCMAE DATA SEQUENCE KTLVAKLVAN GXXNKEAEVR 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 0.000 176.314 176.300 0.023 0.000 2.045 202 D CA 0.000 54.013 54.000 0.022 0.000 0.868 202 D CB 0.000 40.814 40.800 0.024 0.000 0.688 203 L N 0.987 122.222 121.223 0.019 0.000 2.156 203 L HA 0.104 4.503 4.340 0.098 0.000 0.208 203 L C 2.774 179.649 176.870 0.007 0.000 1.095 203 L CA 1.138 55.982 54.840 0.007 0.000 0.770 203 L CB -0.301 41.740 42.059 -0.030 0.000 0.914 203 L HN -0.041 nan 8.230 nan 0.000 0.439 204 K N 0.159 120.568 120.400 0.014 0.000 2.057 204 K HA -0.166 4.213 4.320 0.098 0.000 0.206 204 K C 2.414 179.037 176.600 0.039 0.000 1.050 204 K CA 1.594 57.899 56.287 0.031 0.000 0.935 204 K CB 0.021 32.536 32.500 0.026 0.000 0.715 204 K HN 0.364 nan 8.250 nan 0.000 0.439 205 S N 0.839 116.558 115.700 0.032 0.000 2.368 205 S HA -0.172 4.357 4.470 0.098 0.000 0.224 205 S C 1.995 176.618 174.600 0.038 0.000 1.029 205 S CA 0.915 59.137 58.200 0.037 0.000 0.988 205 S CB -0.525 62.692 63.200 0.029 0.000 0.838 205 S HN 0.263 nan 8.310 nan 0.000 0.462 206 L N 2.233 123.474 121.223 0.029 0.000 1.989 206 L HA -0.009 4.390 4.340 0.098 0.000 0.211 206 L C 2.876 179.762 176.870 0.027 0.000 1.071 206 L CA 1.894 56.749 54.840 0.026 0.000 0.749 206 L CB -1.146 40.926 42.059 0.022 0.000 0.890 206 L HN 0.388 nan 8.230 nan 0.000 0.431 207 A N -0.709 122.119 122.820 0.013 0.000 1.892 207 A HA -0.320 4.059 4.320 0.098 0.000 0.218 207 A C 2.458 180.058 177.584 0.026 0.000 1.188 207 A CA 2.283 54.302 52.037 -0.030 0.000 0.631 207 A CB -0.754 18.206 19.000 -0.068 0.000 0.822 207 A HN 0.496 nan 8.150 nan 0.000 0.447 208 K N -0.474 119.970 120.400 0.074 0.000 2.032 208 K HA -0.196 4.183 4.320 0.098 0.000 0.209 208 K C 2.304 178.996 176.600 0.153 0.000 1.048 208 K CA 1.641 58.018 56.287 0.149 0.000 0.927 208 K CB -0.260 32.311 32.500 0.118 0.000 0.712 208 K HN 0.457 nan 8.250 nan 0.000 0.441 209 R N 0.281 120.838 120.500 0.094 0.000 2.096 209 R HA -0.128 4.271 4.340 0.098 0.000 0.240 209 R C 2.374 178.738 176.300 0.107 0.000 1.139 209 R CA 1.700 57.845 56.100 0.074 0.000 0.952 209 R CB -0.280 30.043 30.300 0.039 0.000 0.854 209 R HN 0.258 nan 8.270 nan 0.000 0.436 210 I N -0.257 120.386 120.570 0.122 0.000 2.226 210 I HA -0.294 3.935 4.170 0.098 0.000 0.245 210 I C 2.240 178.581 176.117 0.374 0.000 1.100 210 I CA 1.349 62.765 61.300 0.193 0.000 1.374 210 I CB -1.155 36.937 38.000 0.153 0.000 1.057 210 I HN 0.199 nan 8.210 nan 0.000 0.413 211 Y N 2.401 122.782 120.300 0.135 0.000 2.181 211 Y HA -0.222 4.381 4.550 0.089 0.000 0.288 211 Y C 2.496 178.531 175.900 0.224 0.000 1.146 211 Y CA 1.659 59.846 58.100 0.146 0.000 1.164 211 Y CB -0.465 38.026 38.460 0.051 0.000 0.982 211 Y HN 0.308 nan 8.280 nan 0.000 0.515 212 E N -0.190 120.061 120.200 0.084 0.000 2.072 212 E HA -0.162 4.247 4.350 0.098 0.000 0.191 212 E C 2.384 179.021 176.600 0.061 0.000 0.985 212 E CA 0.980 57.356 56.400 -0.040 0.000 0.801 212 E CB -0.340 29.354 29.700 -0.009 0.000 0.750 212 E HN 0.514 nan 8.360 nan 0.000 0.452 213 A N 0.949 123.867 122.820 0.164 0.000 1.933 213 A HA -0.213 4.166 4.320 0.098 0.000 0.218 213 A C 2.015 179.790 177.584 0.318 0.000 1.175 213 A CA 1.260 53.414 52.037 0.196 0.000 0.628 213 A CB -0.710 18.393 19.000 0.172 0.000 0.814 213 A HN 0.364 nan 8.150 nan 0.000 0.444 214 Y N 0.610 121.113 120.300 0.338 0.000 2.114 214 Y HA -0.174 4.404 4.550 0.047 0.000 0.284 214 Y C 1.993 177.990 175.900 0.161 0.000 1.143 214 Y CA 2.029 60.297 58.100 0.279 0.000 1.135 214 Y CB -0.320 38.324 38.460 0.306 0.000 0.980 214 Y HN 0.213 nan 8.280 nan 0.000 0.499 215 L N 0.416 121.749 121.223 0.183 0.000 2.191 215 L HA -0.222 4.177 4.340 0.098 0.000 0.212 215 L C 2.500 179.342 176.870 -0.047 0.000 1.103 215 L CA 1.894 56.744 54.840 0.017 0.000 0.769 215 L CB -0.539 41.452 42.059 -0.113 0.000 0.908 215 L HN 0.216 nan 8.230 nan 0.000 0.438 216 K N -0.132 120.240 120.400 -0.046 0.000 2.186 216 K HA -0.064 4.315 4.320 0.098 0.000 0.202 216 K C 1.661 178.182 176.600 -0.133 0.000 1.052 216 K CA 0.854 57.099 56.287 -0.069 0.000 0.965 216 K CB 0.197 32.672 32.500 -0.043 0.000 0.746 216 K HN 0.291 nan 8.250 nan 0.000 0.457 217 N N -0.402 118.151 118.700 -0.245 0.000 2.356 217 N HA 0.046 4.844 4.740 0.098 0.000 0.178 217 N C -0.594 174.536 175.510 -0.634 0.000 1.075 217 N CA 0.318 53.100 53.050 -0.448 0.000 0.889 217 N CB 0.466 38.619 38.487 -0.557 0.000 0.999 217 N HN 0.011 nan 8.380 nan 0.000 0.464 218 F N 1.367 121.155 119.950 -0.270 0.000 2.427 218 F HA 0.183 4.818 4.527 0.180 0.000 0.346 218 F C 1.460 177.135 175.800 -0.207 0.000 1.120 218 F CA -1.158 56.654 58.000 -0.314 0.000 1.033 218 F CB 1.171 39.822 39.000 -0.582 0.000 1.126 218 F HN -0.034 nan 8.300 nan 0.000 0.462 219 N N 1.796 120.526 118.700 0.049 0.000 2.289 219 N HA -0.153 4.646 4.740 0.098 0.000 0.184 219 N C 0.196 175.725 175.510 0.032 0.000 1.016 219 N CA 1.136 54.221 53.050 0.058 0.000 0.872 219 N CB 0.139 38.718 38.487 0.154 0.000 0.973 219 N HN 0.508 nan 8.380 nan 0.000 0.433 220 M N 0.979 120.574 119.600 -0.008 0.000 2.535 220 M HA 0.404 4.943 4.480 0.098 0.000 0.314 220 M C -1.750 174.532 176.300 -0.030 0.000 1.153 220 M CA -1.189 54.099 55.300 -0.020 0.000 0.924 220 M CB 1.718 34.283 32.600 -0.059 0.000 1.710 220 M HN 0.392 nan 8.290 nan 0.000 0.451 221 N N 2.153 120.876 118.700 0.038 0.000 2.732 221 N HA 0.313 5.112 4.740 0.098 0.000 0.259 221 N C -0.462 175.129 175.510 0.136 0.000 1.402 221 N CA -0.744 52.383 53.050 0.128 0.000 0.829 221 N CB 1.427 40.037 38.487 0.204 0.000 1.495 221 N HN 0.704 nan 8.380 nan 0.000 0.511 222 K N 0.123 120.629 120.400 0.176 0.000 2.032 222 K HA -0.097 4.282 4.320 0.098 0.000 0.209 222 K C 1.677 178.342 176.600 0.109 0.000 1.048 222 K CA 1.723 58.088 56.287 0.129 0.000 0.927 222 K CB -0.207 32.367 32.500 0.123 0.000 0.712 222 K HN 0.413 nan 8.250 nan 0.000 0.441 223 V N 1.568 121.556 119.914 0.123 0.000 2.255 223 V HA -0.300 3.879 4.120 0.098 0.000 0.247 223 V C 2.134 178.276 176.094 0.081 0.000 1.051 223 V CA 2.001 64.360 62.300 0.099 0.000 1.018 223 V CB -0.421 31.469 31.823 0.111 0.000 0.641 223 V HN 0.368 nan 8.190 nan 0.000 0.445 224 K N 0.200 120.649 120.400 0.083 0.000 2.063 224 K HA -0.154 4.225 4.320 0.098 0.000 0.208 224 K C 2.333 178.972 176.600 0.065 0.000 1.048 224 K CA 1.515 57.843 56.287 0.068 0.000 0.928 224 K CB -0.496 32.043 32.500 0.064 0.000 0.713 224 K HN 0.477 nan 8.250 nan 0.000 0.442 225 A N 1.762 124.624 122.820 0.071 0.000 1.883 225 A HA -0.203 4.176 4.320 0.098 0.000 0.217 225 A C 2.108 179.733 177.584 0.069 0.000 1.186 225 A CA 1.506 53.587 52.037 0.073 0.000 0.624 225 A CB -0.447 18.600 19.000 0.079 0.000 0.822 225 A HN 0.216 nan 8.150 nan 0.000 0.444 226 R N -0.908 119.631 120.500 0.064 0.000 2.092 226 R HA -0.048 4.351 4.340 0.098 0.000 0.231 226 R C 2.057 178.379 176.300 0.037 0.000 1.119 226 R CA 1.279 57.409 56.100 0.050 0.000 0.970 226 R CB -0.485 29.845 30.300 0.049 0.000 0.864 226 R HN 0.398 nan 8.270 nan 0.000 0.440 227 V N 1.450 121.388 119.914 0.040 0.000 2.295 227 V HA -0.251 3.928 4.120 0.098 0.000 0.246 227 V C 2.231 178.340 176.094 0.025 0.000 1.049 227 V CA 1.747 64.066 62.300 0.032 0.000 1.024 227 V CB -0.323 31.522 31.823 0.037 0.000 0.648 227 V HN 0.287 nan 8.190 nan 0.000 0.447 228 I N -0.487 120.104 120.570 0.035 0.000 2.226 228 I HA -0.231 3.998 4.170 0.098 0.000 0.245 228 I C 1.955 178.075 176.117 0.005 0.000 1.100 228 I CA 1.581 62.900 61.300 0.032 0.000 1.374 228 I CB -0.233 37.801 38.000 0.056 0.000 1.057 228 I HN 0.253 nan 8.210 nan 0.000 0.413 229 L N 0.175 121.401 121.223 0.005 0.000 2.627 229 L HA 0.038 4.437 4.340 0.098 0.000 0.233 229 L C 1.355 178.195 176.870 -0.051 0.000 1.144 229 L CA -0.253 54.562 54.840 -0.042 0.000 0.892 229 L CB -0.452 41.605 42.059 -0.002 0.000 1.039 229 L HN 0.111 nan 8.230 nan 0.000 0.442 239 F N 2.153 122.157 119.950 0.089 0.000 2.456 239 F HA 0.457 5.042 4.527 0.097 0.000 0.358 239 F C -0.164 175.710 175.800 0.123 0.000 1.095 239 F CA -0.209 57.840 58.000 0.082 0.000 1.216 239 F CB 0.795 39.829 39.000 0.057 0.000 1.125 239 F HN 0.075 nan 8.300 nan 0.000 0.549 240 V N 7.998 127.567 119.914 -0.574 0.000 2.406 240 V HA 0.208 4.387 4.120 0.098 0.000 0.272 240 V C -0.093 175.741 176.094 -0.434 0.000 1.043 240 V CA -0.512 61.628 62.300 -0.267 0.000 0.915 240 V CB 0.975 32.749 31.823 -0.081 0.000 0.988 240 V HN 0.483 nan 8.190 nan 0.000 0.466 241 I N 5.955 126.421 120.570 -0.173 0.000 2.306 241 I HA 0.335 4.564 4.170 0.098 0.000 0.288 241 I C 0.676 176.596 176.117 -0.327 0.000 1.036 241 I CA 0.134 61.266 61.300 -0.280 0.000 1.221 241 I CB 0.782 38.686 38.000 -0.161 0.000 1.385 241 I HN 0.850 nan 8.210 nan 0.000 0.472 242 H N 1.937 120.770 119.070 -0.396 0.000 3.360 242 H HA 0.428 5.043 4.556 0.097 0.000 0.262 242 H C -0.454 174.671 175.328 -0.339 0.000 1.149 242 H CA -0.396 55.485 56.048 -0.279 0.000 1.181 242 H CB 0.359 30.054 29.762 -0.112 0.000 1.564 242 H HN 0.449 nan 8.280 nan 0.000 0.565 243 D N -1.045 118.806 120.400 -0.915 0.000 2.759 243 D HA 0.060 4.759 4.640 0.098 0.000 0.321 243 D C 0.901 176.912 176.300 -0.482 0.000 1.267 243 D CA -0.829 52.908 54.000 -0.439 0.000 0.933 243 D CB 0.511 41.224 40.800 -0.145 0.000 1.431 243 D HN -0.096 nan 8.370 nan 0.000 0.504 244 M N 0.112 119.721 119.600 0.015 0.000 2.159 244 M HA -0.068 4.471 4.480 0.098 0.000 0.263 244 M C 1.849 178.124 176.300 -0.040 0.000 1.063 244 M CA 1.649 56.991 55.300 0.070 0.000 1.110 244 M CB -1.141 31.538 32.600 0.132 0.000 1.374 244 M HN 0.764 nan 8.290 nan 0.000 0.411 245 E N 0.240 120.397 120.200 -0.071 0.000 2.023 245 E HA -0.212 4.197 4.350 0.098 0.000 0.196 245 E C 1.740 178.309 176.600 -0.053 0.000 1.003 245 E CA 2.521 58.892 56.400 -0.047 0.000 0.809 245 E CB -0.037 29.645 29.700 -0.030 0.000 0.755 245 E HN 0.569 nan 8.360 nan 0.000 0.449 246 T N -0.064 114.394 114.554 -0.161 0.000 2.833 246 T HA -0.196 4.213 4.350 0.098 0.000 0.269 246 T C 1.949 176.679 174.700 0.050 0.000 1.054 246 T CA 1.197 63.279 62.100 -0.029 0.000 1.135 246 T CB -0.393 68.251 68.868 -0.375 0.000 0.869 246 T HN 0.212 nan 8.240 nan 0.000 0.466 247 L N 1.159 122.295 121.223 -0.144 0.000 1.994 247 L HA 0.044 4.443 4.340 0.098 0.000 0.208 247 L C 2.635 179.522 176.870 0.028 0.000 1.071 247 L CA 1.457 56.259 54.840 -0.063 0.000 0.745 247 L CB -1.171 40.863 42.059 -0.042 0.000 0.892 247 L HN 0.388 nan 8.230 nan 0.000 0.431 248 C N -0.337 118.974 119.300 0.019 0.000 2.413 248 C HA -0.167 4.352 4.460 0.098 0.000 0.277 248 C C 2.747 177.735 174.990 -0.003 0.000 1.265 248 C CA 1.312 60.341 59.018 0.018 0.000 1.752 248 C CB -0.948 26.802 27.740 0.016 0.000 1.998 248 C HN 0.628 nan 8.230 nan 0.000 0.489 249 M N 0.943 120.540 119.600 -0.004 0.000 2.086 249 M HA -0.122 4.416 4.480 0.098 0.000 0.261 249 M C 2.561 178.749 176.300 -0.188 0.000 1.067 249 M CA 1.998 57.249 55.300 -0.082 0.000 1.116 249 M CB -0.515 32.055 32.600 -0.051 0.000 1.348 249 M HN 0.428 nan 8.290 nan 0.000 0.407 250 A N 0.394 123.151 122.820 -0.104 0.000 1.908 250 A HA -0.199 4.180 4.320 0.098 0.000 0.218 250 A C 1.904 179.459 177.584 -0.048 0.000 1.181 250 A CA 1.880 53.856 52.037 -0.102 0.000 0.627 250 A CB -0.730 18.367 19.000 0.162 0.000 0.818 250 A HN 0.563 nan 8.150 nan 0.000 0.445 251 E N -0.024 120.173 120.200 -0.004 0.000 2.077 251 E HA -0.188 4.221 4.350 0.098 0.000 0.193 251 E C 2.001 178.593 176.600 -0.013 0.000 0.989 251 E CA 1.346 57.753 56.400 0.013 0.000 0.800 251 E CB -0.195 29.524 29.700 0.031 0.000 0.746 251 E HN 0.589 nan 8.360 nan 0.000 0.452 252 K N 0.167 120.545 120.400 -0.037 0.000 2.147 252 K HA -0.084 4.295 4.320 0.098 0.000 0.205 252 K C 2.103 178.668 176.600 -0.058 0.000 1.049 252 K CA 1.403 57.664 56.287 -0.043 0.000 0.936 252 K CB -0.068 32.401 32.500 -0.051 0.000 0.722 252 K HN 0.070 nan 8.250 nan 0.000 0.446 253 T N 1.169 115.666 114.554 -0.094 0.000 2.939 253 T HA 0.091 4.500 4.350 0.098 0.000 0.254 253 T C 1.772 176.438 174.700 -0.057 0.000 1.041 253 T CA 0.631 62.671 62.100 -0.101 0.000 1.142 253 T CB 0.135 68.890 68.868 -0.187 0.000 0.874 253 T HN 0.071 nan 8.240 nan 0.000 0.452 254 L N 1.179 122.380 121.223 -0.036 0.000 2.463 254 L HA 0.263 4.662 4.340 0.098 0.000 0.219 254 L C 0.714 177.600 176.870 0.027 0.000 1.088 254 L CA 0.209 55.054 54.840 0.007 0.000 0.849 254 L CB 0.434 42.517 42.059 0.039 0.000 1.012 254 L HN 0.143 nan 8.230 nan 0.000 0.468 255 V N -4.896 115.033 119.914 0.025 0.000 2.886 255 V HA 0.496 4.675 4.120 0.098 0.000 0.368 255 V C 1.130 177.240 176.094 0.027 0.000 1.313 255 V CA -0.108 62.216 62.300 0.040 0.000 1.491 255 V CB 0.004 31.869 31.823 0.071 0.000 1.345 255 V HN 0.058 nan 8.190 nan 0.000 0.646 256 A N 1.476 124.301 122.820 0.009 0.000 1.896 256 A HA -0.285 4.094 4.320 0.098 0.000 0.220 256 A C 2.118 179.707 177.584 0.008 0.000 1.206 256 A CA 2.853 54.890 52.037 0.001 0.000 0.647 256 A CB -0.577 18.418 19.000 -0.008 0.000 0.828 256 A HN 0.754 nan 8.150 nan 0.000 0.455 257 K N -0.575 119.832 120.400 0.012 0.000 2.052 257 K HA -0.211 4.168 4.320 0.098 0.000 0.215 257 K C 1.686 178.294 176.600 0.014 0.000 1.053 257 K CA 2.022 58.316 56.287 0.013 0.000 0.934 257 K CB -0.845 31.668 32.500 0.021 0.000 0.717 257 K HN 0.338 nan 8.250 nan 0.000 0.450 258 L N 0.026 121.266 121.223 0.028 0.000 2.263 258 L HA -0.119 4.280 4.340 0.098 0.000 0.216 258 L C 1.471 178.347 176.870 0.010 0.000 1.111 258 L CA 1.803 56.657 54.840 0.024 0.000 0.773 258 L CB -0.085 42.012 42.059 0.063 0.000 0.906 258 L HN 0.295 nan 8.230 nan 0.000 0.439 259 V N -4.870 115.050 119.914 0.010 0.000 3.346 259 V HA 0.509 4.688 4.120 0.098 0.000 0.309 259 V C 1.157 177.251 176.094 -0.000 0.000 1.457 259 V CA 0.135 62.438 62.300 0.005 0.000 1.069 259 V CB -0.596 31.232 31.823 0.008 0.000 0.944 259 V HN 0.219 nan 8.190 nan 0.000 0.449 260 A N 1.749 124.569 122.820 -0.001 0.000 3.033 260 A HA 0.545 4.924 4.320 0.098 0.000 0.250 260 A C 0.384 177.965 177.584 -0.004 0.000 1.633 260 A CA -0.006 52.030 52.037 -0.003 0.000 1.290 260 A CB -0.940 18.058 19.000 -0.003 0.000 1.048 260 A HN 0.636 nan 8.150 nan 0.000 0.648 261 N N -0.644 118.053 118.700 -0.005 0.000 3.566 261 N HA 0.613 5.412 4.740 0.098 0.000 0.354 261 N C 0.320 175.827 175.510 -0.004 0.000 1.632 261 N CA 0.098 53.145 53.050 -0.006 0.000 0.690 261 N CB 0.257 38.738 38.487 -0.009 0.000 2.273 261 N HN 0.281 nan 8.380 nan 0.000 0.643 266 K N 0.872 121.263 120.400 -0.015 0.000 2.117 266 K HA 0.199 4.578 4.320 0.098 0.000 0.240 266 K C -0.144 176.439 176.600 -0.027 0.000 1.031 266 K CA -0.343 55.933 56.287 -0.019 0.000 0.909 266 K CB 0.483 32.972 32.500 -0.018 0.000 1.097 266 K HN 0.420 nan 8.250 nan 0.000 0.492 267 E N 0.438 120.610 120.200 -0.045 0.000 2.481 267 E HA -0.092 4.316 4.350 0.098 0.000 0.263 267 E C 0.589 177.139 176.600 -0.084 0.000 0.992 267 E CA 0.304 56.665 56.400 -0.066 0.000 0.938 267 E CB 0.718 30.360 29.700 -0.096 0.000 0.933 267 E HN 0.597 nan 8.360 nan 0.000 0.453 268 A N 4.461 127.248 122.820 -0.055 0.000 1.903 268 A HA -0.314 4.065 4.320 0.098 0.000 0.219 268 A C 1.813 179.340 177.584 -0.095 0.000 1.191 268 A CA 2.242 54.263 52.037 -0.027 0.000 0.638 268 A CB -0.656 18.361 19.000 0.027 0.000 0.823 268 A HN 0.830 nan 8.150 nan 0.000 0.451 269 E N -0.534 119.524 120.200 -0.236 0.000 2.097 269 E HA -0.140 4.269 4.350 0.098 0.000 0.196 269 E C 1.989 178.229 176.600 -0.600 0.000 1.000 269 E CA 1.442 57.547 56.400 -0.491 0.000 0.804 269 E CB -0.456 28.749 29.700 -0.825 0.000 0.740 269 E HN 0.394 nan 8.360 nan 0.000 0.454 270 V N 0.253 119.868 119.914 -0.499 0.000 2.427 270 V HA -0.217 3.962 4.120 0.098 0.000 0.248 270 V C 2.212 178.348 176.094 0.070 0.000 1.051 270 V CA 1.745 63.919 62.300 -0.211 0.000 1.048 270 V CB -0.394 31.366 31.823 -0.106 0.000 0.666 270 V HN 0.127 nan 8.190 nan 0.000 0.456 271 R N -0.176 120.341 120.500 0.029 0.000 2.083 271 R HA -0.115 4.284 4.340 0.098 0.000 0.237 271 R C 2.220 178.619 176.300 0.166 0.000 1.137 271 R CA 1.805 57.966 56.100 0.102 0.000 0.951 271 R CB -0.409 29.928 30.300 0.062 0.000 0.851 271 R HN 0.460 nan 8.270 nan 0.000 0.434 272 I N -0.488 120.161 120.570 0.132 0.000 2.179 272 I HA -0.288 3.941 4.170 0.098 0.000 0.242 272 I C 2.030 178.291 176.117 0.240 0.000 1.088 272 I CA 1.064 62.467 61.300 0.171 0.000 1.357 272 I CB -0.326 37.766 38.000 0.153 0.000 1.051 272 I HN 0.129 nan 8.210 nan 0.000 0.409 273 F N 1.483 121.499 119.950 0.110 0.000 2.091 273 F HA -0.334 4.252 4.527 0.100 0.000 0.299 273 F C 2.642 178.560 175.800 0.197 0.000 1.103 273 F CA 2.355 60.476 58.000 0.203 0.000 1.228 273 F CB -0.626 38.541 39.000 0.279 0.000 0.984 273 F HN 0.115 nan 8.300 nan 0.000 0.477 274 H N -0.843 118.326 119.070 0.165 0.000 2.353 274 H HA -0.167 4.449 4.556 0.101 0.000 0.300 274 H C 2.361 177.701 175.328 0.020 0.000 1.090 274 H CA 2.369 58.453 56.048 0.060 0.000 1.327 274 H CB -0.774 29.056 29.762 0.113 0.000 1.383 274 H HN 0.361 nan 8.280 nan 0.000 0.508 275 C N -0.570 118.764 119.300 0.057 0.000 2.425 275 C HA -0.161 4.357 4.460 0.098 0.000 0.277 275 C C 3.153 178.111 174.990 -0.053 0.000 1.280 275 C CA 0.887 59.910 59.018 0.008 0.000 1.744 275 C CB -1.186 26.611 27.740 0.095 0.000 1.989 275 C HN 0.761 nan 8.230 nan 0.000 0.491 276 C N -0.032 119.248 119.300 -0.034 0.000 2.429 276 C HA -0.151 4.368 4.460 0.098 0.000 0.277 276 C C 2.775 177.695 174.990 -0.117 0.000 1.262 276 C CA 0.953 59.948 59.018 -0.038 0.000 1.733 276 C CB -1.475 26.282 27.740 0.030 0.000 2.010 276 C HN 0.640 nan 8.230 nan 0.000 0.483 277 Q N -0.657 119.007 119.800 -0.226 0.000 2.084 277 Q HA -0.214 4.185 4.340 0.098 0.000 0.202 277 Q C 2.397 178.247 176.000 -0.250 0.000 0.978 277 Q CA 1.849 57.509 55.803 -0.238 0.000 0.844 277 Q CB -0.361 28.199 28.738 -0.297 0.000 0.898 277 Q HN 0.725 nan 8.270 nan 0.000 0.426 278 C N 0.536 119.666 119.300 -0.284 0.000 2.413 278 C HA -0.159 4.360 4.460 0.098 0.000 0.276 278 C C 3.098 177.998 174.990 -0.151 0.000 1.248 278 C CA 1.631 60.515 59.018 -0.223 0.000 1.742 278 C CB -1.320 26.320 27.740 -0.166 0.000 2.017 278 C HN 0.714 nan 8.230 nan 0.000 0.481 279 T N -1.296 113.183 114.554 -0.126 0.000 2.867 279 T HA -0.114 4.295 4.350 0.098 0.000 0.268 279 T C 1.696 176.291 174.700 -0.176 0.000 1.057 279 T CA 1.926 63.950 62.100 -0.128 0.000 1.136 279 T CB -0.439 68.350 68.868 -0.132 0.000 0.874 279 T HN 0.487 nan 8.240 nan 0.000 0.466 280 S N 1.120 116.700 115.700 -0.201 0.000 2.355 280 S HA -0.019 4.510 4.470 0.098 0.000 0.222 280 S C 2.242 176.663 174.600 -0.297 0.000 1.031 280 S CA 1.036 59.066 58.200 -0.285 0.000 0.993 280 S CB -0.603 62.452 63.200 -0.242 0.000 0.859 280 S HN 0.390 nan 8.310 nan 0.000 0.453 281 V N 2.408 122.155 119.914 -0.278 0.000 2.332 281 V HA -0.163 4.016 4.120 0.098 0.000 0.248 281 V C 2.553 178.531 176.094 -0.194 0.000 1.055 281 V CA 1.581 63.708 62.300 -0.289 0.000 1.038 281 V CB -0.592 30.977 31.823 -0.423 0.000 0.651 281 V HN 0.416 nan 8.190 nan 0.000 0.450 282 E N 0.062 120.174 120.200 -0.146 0.000 2.051 282 E HA -0.178 4.231 4.350 0.098 0.000 0.192 282 E C 2.323 178.875 176.600 -0.079 0.000 0.991 282 E CA 1.890 58.246 56.400 -0.073 0.000 0.799 282 E CB -0.611 29.088 29.700 -0.002 0.000 0.748 282 E HN 0.586 nan 8.360 nan 0.000 0.449 283 T N 1.401 115.880 114.554 -0.124 0.000 2.833 283 T HA -0.086 4.323 4.350 0.098 0.000 0.269 283 T C 2.143 176.783 174.700 -0.101 0.000 1.054 283 T CA 0.830 62.867 62.100 -0.105 0.000 1.135 283 T CB -0.165 68.580 68.868 -0.206 0.000 0.869 283 T HN -0.043 nan 8.240 nan 0.000 0.466 284 V N 1.504 121.317 119.914 -0.168 0.000 2.295 284 V HA -0.200 3.979 4.120 0.098 0.000 0.246 284 V C 2.789 178.834 176.094 -0.082 0.000 1.049 284 V CA 2.016 64.224 62.300 -0.153 0.000 1.024 284 V CB -1.063 30.649 31.823 -0.185 0.000 0.648 284 V HN 0.503 nan 8.190 nan 0.000 0.447 285 T N -0.355 114.153 114.554 -0.077 0.000 2.708 285 T HA -0.205 4.204 4.350 0.098 0.000 0.266 285 T C 1.796 176.455 174.700 -0.068 0.000 1.037 285 T CA 1.787 63.852 62.100 -0.058 0.000 1.146 285 T CB -0.254 68.583 68.868 -0.052 0.000 0.865 285 T HN 0.617 nan 8.240 nan 0.000 0.435 286 E N 0.759 120.916 120.200 -0.072 0.000 2.077 286 E HA -0.078 4.331 4.350 0.098 0.000 0.193 286 E C 2.294 178.774 176.600 -0.200 0.000 0.989 286 E CA 0.901 57.194 56.400 -0.178 0.000 0.800 286 E CB -0.329 29.311 29.700 -0.099 0.000 0.746 286 E HN 0.410 nan 8.360 nan 0.000 0.452 287 L N 0.800 122.055 121.223 0.053 0.000 2.083 287 L HA -0.166 4.233 4.340 0.098 0.000 0.209 287 L C 2.600 179.510 176.870 0.067 0.000 1.083 287 L CA 1.181 56.124 54.840 0.171 0.000 0.752 287 L CB -0.503 41.633 42.059 0.127 0.000 0.899 287 L HN 0.169 nan 8.230 nan 0.000 0.433 288 T N -1.008 113.542 114.554 -0.005 0.000 2.708 288 T HA -0.166 4.243 4.350 0.098 0.000 0.266 288 T C 1.786 176.467 174.700 -0.032 0.000 1.037 288 T CA 1.198 63.289 62.100 -0.013 0.000 1.146 288 T CB -0.107 68.762 68.868 0.002 0.000 0.865 288 T HN 0.280 nan 8.240 nan 0.000 0.435 289 E N 0.655 120.824 120.200 -0.051 0.000 2.072 289 E HA -0.046 4.363 4.350 0.098 0.000 0.191 289 E C 1.908 178.463 176.600 -0.074 0.000 0.985 289 E CA 0.708 57.069 56.400 -0.065 0.000 0.801 289 E CB -0.532 29.110 29.700 -0.096 0.000 0.750 289 E HN 0.539 nan 8.360 nan 0.000 0.452 290 F N 1.973 121.768 119.950 -0.259 0.000 2.126 290 F HA -0.188 4.417 4.527 0.131 0.000 0.299 290 F C 2.184 177.887 175.800 -0.160 0.000 1.096 290 F CA 1.514 59.376 58.000 -0.230 0.000 1.255 290 F CB -0.407 38.434 39.000 -0.266 0.000 0.997 290 F HN -0.022 nan 8.300 nan 0.000 0.479 291 A N 0.373 122.972 122.820 -0.368 0.000 2.084 291 A HA -0.234 4.145 4.320 0.098 0.000 0.221 291 A C 2.166 179.430 177.584 -0.533 0.000 1.161 291 A CA 1.795 53.393 52.037 -0.731 0.000 0.653 291 A CB -0.778 17.545 19.000 -1.129 0.000 0.802 291 A HN 0.561 nan 8.150 nan 0.000 0.457 292 K N -0.398 119.861 120.400 -0.236 0.000 2.365 292 K HA 0.073 4.452 4.320 0.098 0.000 0.199 292 K C 1.767 178.310 176.600 -0.096 0.000 1.045 292 K CA 0.804 57.068 56.287 -0.038 0.000 0.962 292 K CB -0.171 32.326 32.500 -0.006 0.000 0.759 292 K HN 0.431 nan 8.250 nan 0.000 0.469 293 A N 1.180 123.858 122.820 -0.236 0.000 2.238 293 A HA 0.104 4.483 4.320 0.098 0.000 0.208 293 A C 0.771 178.246 177.584 -0.182 0.000 1.177 293 A CA 0.009 51.931 52.037 -0.191 0.000 0.804 293 A CB -0.239 18.633 19.000 -0.212 0.000 0.823 293 A HN 0.112 nan 8.150 nan 0.000 0.482 294 I N 1.428 121.873 120.570 -0.208 0.000 2.337 294 I HA 0.177 4.406 4.170 0.098 0.000 0.291 294 I C -2.395 173.723 176.117 0.003 0.000 1.046 294 I CA -2.153 59.077 61.300 -0.116 0.000 1.324 294 I CB 1.120 39.036 38.000 -0.140 0.000 1.409 294 I HN -0.027 nan 8.210 nan 0.000 0.494 295 P HA -0.034 nan 4.420 nan 0.000 0.255 295 P C 0.881 178.206 177.300 0.042 0.000 1.173 295 P CA 0.964 64.077 63.100 0.021 0.000 0.780 295 P CB 0.346 32.057 31.700 0.019 0.000 0.758 296 G N 2.917 111.740 108.800 0.039 0.000 2.254 296 G HA2 -0.367 3.652 3.960 0.098 0.000 0.225 296 G HA3 -0.367 3.652 3.960 0.098 0.000 0.225 296 G C 0.862 175.792 174.900 0.050 0.000 1.003 296 G CA 0.100 45.216 45.100 0.028 0.000 0.622 296 G HN 0.468 nan 8.290 nan 0.000 0.507 297 F N 2.401 122.331 119.950 -0.033 0.000 2.069 297 F HA 0.216 4.808 4.527 0.108 0.000 0.298 297 F C 2.724 178.510 175.800 -0.024 0.000 1.113 297 F CA 2.842 60.825 58.000 -0.028 0.000 1.214 297 F CB -0.409 38.562 39.000 -0.048 0.000 0.978 297 F HN 0.363 nan 8.300 nan 0.000 0.474 298 A N -0.203 122.666 122.820 0.080 0.000 2.216 298 A HA -0.118 4.261 4.320 0.098 0.000 0.214 298 A C 1.576 179.115 177.584 -0.076 0.000 1.160 298 A CA 1.429 53.464 52.037 -0.004 0.000 0.725 298 A CB -0.784 18.252 19.000 0.060 0.000 0.784 298 A HN 0.568 nan 8.150 nan 0.000 0.472 299 N N -0.484 118.165 118.700 -0.085 0.000 2.299 299 N HA 0.173 4.972 4.740 0.098 0.000 0.187 299 N C 0.301 175.753 175.510 -0.098 0.000 1.099 299 N CA 0.049 53.054 53.050 -0.076 0.000 0.867 299 N CB 0.178 38.629 38.487 -0.060 0.000 0.974 299 N HN 0.419 nan 8.380 nan 0.000 0.477 300 L N 0.968 122.087 121.223 -0.174 0.000 2.472 300 L HA 0.097 4.496 4.340 0.098 0.000 0.260 300 L C 0.706 177.483 176.870 -0.153 0.000 1.209 300 L CA -0.446 54.291 54.840 -0.172 0.000 0.817 300 L CB 0.308 42.181 42.059 -0.309 0.000 1.106 300 L HN -0.003 nan 8.230 nan 0.000 0.479 301 D N -0.304 120.034 120.400 -0.103 0.000 2.423 301 D HA 0.053 4.752 4.640 0.098 0.000 0.238 301 D C 1.149 177.381 176.300 -0.112 0.000 1.142 301 D CA -0.101 53.851 54.000 -0.080 0.000 0.884 301 D CB 0.859 41.627 40.800 -0.052 0.000 1.199 301 D HN 0.327 nan 8.370 nan 0.000 0.438 302 L N 2.727 123.900 121.223 -0.084 0.000 2.081 302 L HA -0.203 4.196 4.340 0.098 0.000 0.212 302 L C 1.942 178.776 176.870 -0.060 0.000 1.080 302 L CA 0.792 55.586 54.840 -0.076 0.000 0.754 302 L CB -0.635 41.399 42.059 -0.041 0.000 0.893 302 L HN 0.548 nan 8.230 nan 0.000 0.433 303 N N 0.100 118.773 118.700 -0.043 0.000 2.120 303 N HA -0.181 4.618 4.740 0.098 0.000 0.188 303 N C 1.450 176.946 175.510 -0.023 0.000 1.024 303 N CA 1.491 54.527 53.050 -0.022 0.000 0.852 303 N CB -0.337 38.140 38.487 -0.017 0.000 1.003 303 N HN 0.358 nan 8.380 nan 0.000 0.424 304 D N 1.077 121.444 120.400 -0.054 0.000 2.183 304 D HA -0.064 4.635 4.640 0.098 0.000 0.203 304 D C 1.988 178.247 176.300 -0.068 0.000 0.969 304 D CA 0.653 54.621 54.000 -0.053 0.000 0.842 304 D CB -0.101 40.655 40.800 -0.073 0.000 0.957 304 D HN 0.402 nan 8.370 nan 0.000 0.484 305 Q N 0.172 119.866 119.800 -0.178 0.000 2.084 305 Q HA -0.083 4.316 4.340 0.098 0.000 0.202 305 Q C 2.352 178.420 176.000 0.113 0.000 0.978 305 Q CA 0.864 56.527 55.803 -0.232 0.000 0.844 305 Q CB 0.028 28.519 28.738 -0.411 0.000 0.898 305 Q HN 0.164 nan 8.270 nan 0.000 0.426 306 V N 0.747 120.695 119.914 0.056 0.000 2.295 306 V HA -0.252 3.927 4.120 0.098 0.000 0.246 306 V C 2.204 178.363 176.094 0.109 0.000 1.049 306 V CA 2.207 64.557 62.300 0.083 0.000 1.024 306 V CB -0.844 31.005 31.823 0.044 0.000 0.648 306 V HN 0.429 nan 8.190 nan 0.000 0.447 307 T N 0.371 114.988 114.554 0.105 0.000 2.746 307 T HA -0.105 4.304 4.350 0.098 0.000 0.267 307 T C 1.892 176.722 174.700 0.215 0.000 1.039 307 T CA 1.410 63.606 62.100 0.160 0.000 1.142 307 T CB -0.268 68.660 68.868 0.100 0.000 0.866 307 T HN 0.281 nan 8.240 nan 0.000 0.444 308 L N 0.277 121.615 121.223 0.191 0.000 2.046 308 L HA -0.021 4.378 4.340 0.098 0.000 0.208 308 L C 2.455 179.455 176.870 0.216 0.000 1.077 308 L CA 1.155 56.132 54.840 0.228 0.000 0.747 308 L CB -0.531 41.726 42.059 0.330 0.000 0.896 308 L HN 0.260 nan 8.230 nan 0.000 0.432 309 L N -0.235 121.114 121.223 0.211 0.000 2.141 309 L HA -0.201 4.198 4.340 0.098 0.000 0.209 309 L C 2.708 179.611 176.870 0.054 0.000 1.094 309 L CA 1.034 55.943 54.840 0.114 0.000 0.763 309 L CB -0.472 41.657 42.059 0.115 0.000 0.908 309 L HN 0.272 nan 8.230 nan 0.000 0.437 310 K N 0.062 120.504 120.400 0.071 0.000 2.032 310 K HA -0.228 4.151 4.320 0.098 0.000 0.209 310 K C 2.031 178.560 176.600 -0.118 0.000 1.048 310 K CA 1.867 58.131 56.287 -0.038 0.000 0.927 310 K CB -0.190 32.289 32.500 -0.034 0.000 0.712 310 K HN 0.197 nan 8.250 nan 0.000 0.441 311 Y N -0.526 119.771 120.300 -0.006 0.000 2.517 311 Y HA 0.120 4.728 4.550 0.095 0.000 0.281 311 Y C 2.249 178.175 175.900 0.043 0.000 1.125 311 Y CA 0.930 59.030 58.100 0.001 0.000 1.283 311 Y CB 0.226 38.685 38.460 -0.002 0.000 1.042 311 Y HN 0.239 nan 8.280 nan 0.000 0.547 312 G N -0.589 108.297 108.800 0.144 0.000 2.595 312 G HA2 -0.074 3.945 3.960 0.098 0.000 0.213 312 G HA3 -0.074 3.945 3.960 0.098 0.000 0.213 312 G C 1.679 176.567 174.900 -0.020 0.000 1.141 312 G CA 0.779 45.921 45.100 0.071 0.000 0.806 312 G HN 0.276 nan 8.290 nan 0.000 0.530 313 V N -1.065 118.802 119.914 -0.078 0.000 2.231 313 V HA -0.314 3.865 4.120 0.098 0.000 0.250 313 V C 2.330 178.202 176.094 -0.370 0.000 1.058 313 V CA 1.773 63.934 62.300 -0.232 0.000 1.022 313 V CB -1.319 30.304 31.823 -0.333 0.000 0.640 313 V HN 0.329 nan 8.190 nan 0.000 0.445 314 Y N 1.547 121.690 120.300 -0.261 0.000 2.274 314 Y HA -0.090 4.517 4.550 0.095 0.000 0.290 314 Y C 2.778 178.434 175.900 -0.406 0.000 1.145 314 Y CA 1.972 59.807 58.100 -0.441 0.000 1.203 314 Y CB -0.313 37.996 38.460 -0.252 0.000 0.984 314 Y HN 0.370 nan 8.280 nan 0.000 0.533 315 E N -0.220 119.966 120.200 -0.022 0.000 2.072 315 E HA -0.209 4.200 4.350 0.098 0.000 0.191 315 E C 2.450 178.974 176.600 -0.127 0.000 0.985 315 E CA 0.915 57.303 56.400 -0.020 0.000 0.801 315 E CB -0.295 29.411 29.700 0.010 0.000 0.750 315 E HN 0.469 nan 8.360 nan 0.000 0.452 316 A N 1.583 124.305 122.820 -0.163 0.000 1.877 316 A HA -0.183 4.196 4.320 0.098 0.000 0.216 316 A C 2.222 179.651 177.584 -0.258 0.000 1.186 316 A CA 1.099 53.028 52.037 -0.179 0.000 0.620 316 A CB -0.680 18.224 19.000 -0.160 0.000 0.822 316 A HN 0.130 nan 8.150 nan 0.000 0.443 317 I N -1.449 118.882 120.570 -0.399 0.000 2.151 317 I HA -0.289 3.940 4.170 0.098 0.000 0.243 317 I C 2.186 178.070 176.117 -0.387 0.000 1.080 317 I CA 1.609 62.609 61.300 -0.501 0.000 1.339 317 I CB -0.424 37.104 38.000 -0.787 0.000 1.039 317 I HN 0.314 nan 8.210 nan 0.000 0.409 318 F N 0.716 120.554 119.950 -0.188 0.000 2.325 318 F HA -0.046 4.518 4.527 0.060 0.000 0.299 318 F C 2.490 178.164 175.800 -0.209 0.000 1.090 318 F CA 0.746 58.612 58.000 -0.224 0.000 1.392 318 F CB -1.231 37.580 39.000 -0.314 0.000 1.053 318 F HN -0.001 nan 8.300 nan 0.000 0.521 319 A N 0.054 122.834 122.820 -0.067 0.000 1.855 319 A HA -0.166 4.213 4.320 0.098 0.000 0.215 319 A C 2.260 179.816 177.584 -0.046 0.000 1.191 319 A CA 1.550 53.521 52.037 -0.110 0.000 0.613 319 A CB -0.704 18.313 19.000 0.029 0.000 0.829 319 A HN 0.297 nan 8.150 nan 0.000 0.442 320 M N -1.209 118.356 119.600 -0.058 0.000 2.319 320 M HA -0.036 4.503 4.480 0.098 0.000 0.265 320 M C 2.002 178.280 176.300 -0.037 0.000 1.068 320 M CA 0.769 56.035 55.300 -0.056 0.000 1.118 320 M CB -0.300 32.166 32.600 -0.224 0.000 1.395 320 M HN 0.378 nan 8.290 nan 0.000 0.435 321 L N 0.118 121.315 121.223 -0.043 0.000 2.131 321 L HA -0.145 4.254 4.340 0.098 0.000 0.210 321 L C 2.415 179.289 176.870 0.006 0.000 1.092 321 L CA 1.657 56.479 54.840 -0.030 0.000 0.759 321 L CB -0.533 41.530 42.059 0.006 0.000 0.903 321 L HN 0.180 nan 8.230 nan 0.000 0.435 322 S N -1.214 114.528 115.700 0.068 0.000 2.383 322 S HA -0.200 4.329 4.470 0.098 0.000 0.229 322 S C 2.025 176.697 174.600 0.120 0.000 1.030 322 S CA 1.436 59.709 58.200 0.122 0.000 1.002 322 S CB -0.392 62.959 63.200 0.251 0.000 0.829 322 S HN 0.529 nan 8.310 nan 0.000 0.467 323 S N 1.021 116.791 115.700 0.117 0.000 2.419 323 S HA -0.081 4.448 4.470 0.098 0.000 0.235 323 S C 1.707 176.359 174.600 0.087 0.000 1.019 323 S CA 1.325 59.589 58.200 0.106 0.000 0.982 323 S CB -0.290 62.972 63.200 0.103 0.000 0.789 323 S HN 0.623 nan 8.310 nan 0.000 0.490 324 V N -2.034 117.919 119.914 0.065 0.000 3.376 324 V HA 0.469 4.648 4.120 0.098 0.000 0.313 324 V C -0.032 176.129 176.094 0.111 0.000 1.393 324 V CA -0.215 62.134 62.300 0.082 0.000 1.125 324 V CB -0.606 31.244 31.823 0.045 0.000 1.037 324 V HN 0.248 nan 8.190 nan 0.000 0.440 325 M N 3.150 122.808 119.600 0.098 0.000 2.436 325 M HA 0.588 5.127 4.480 0.098 0.000 0.331 325 M C -0.589 175.841 176.300 0.217 0.000 1.135 325 M CA -0.308 55.071 55.300 0.132 0.000 0.987 325 M CB 2.133 34.710 32.600 -0.039 0.000 1.687 325 M HN 0.591 nan 8.290 nan 0.000 0.445 326 N N 0.588 119.485 118.700 0.328 0.000 2.697 326 N HA 0.372 5.171 4.740 0.098 0.000 0.272 326 N C -0.141 175.551 175.510 0.303 0.000 1.381 326 N CA -1.046 52.166 53.050 0.271 0.000 0.797 326 N CB 0.593 39.220 38.487 0.234 0.000 1.523 326 N HN 0.555 nan 8.380 nan 0.000 0.518 327 K N -1.254 119.260 120.400 0.190 0.000 2.160 327 K HA -0.149 4.230 4.320 0.098 0.000 0.206 327 K C -0.060 176.567 176.600 0.046 0.000 1.047 327 K CA 1.864 58.219 56.287 0.113 0.000 0.930 327 K CB -0.254 32.286 32.500 0.066 0.000 0.720 327 K HN 0.467 nan 8.250 nan 0.000 0.450 328 D N 0.133 120.616 120.400 0.137 0.000 2.346 328 D HA 0.145 4.844 4.640 0.098 0.000 0.206 328 D C 0.942 177.303 176.300 0.102 0.000 1.001 328 D CA 1.008 55.084 54.000 0.126 0.000 0.871 328 D CB 0.984 41.913 40.800 0.215 0.000 0.943 328 D HN 0.470 nan 8.370 nan 0.000 0.518 329 G N 0.336 109.243 108.800 0.179 0.000 2.356 329 G HA2 0.458 4.477 3.960 0.098 0.000 0.281 329 G HA3 0.458 4.477 3.960 0.098 0.000 0.281 329 G C -1.657 173.263 174.900 0.033 0.000 1.246 329 G CA -0.389 44.618 45.100 -0.155 0.000 0.889 329 G HN 0.070 nan 8.290 nan 0.000 0.486 330 M N -0.904 118.448 119.600 -0.412 0.000 2.470 330 M HA 0.803 5.342 4.480 0.098 0.000 0.285 330 M C -1.714 174.546 176.300 -0.067 0.000 1.213 330 M CA -0.925 54.332 55.300 -0.072 0.000 0.901 330 M CB 2.285 34.863 32.600 -0.036 0.000 1.718 330 M HN 0.582 nan 8.290 nan 0.000 0.469 331 L N 3.432 124.759 121.223 0.173 0.000 2.416 331 L HA 0.679 5.078 4.340 0.098 0.000 0.272 331 L C -0.516 176.401 176.870 0.078 0.000 1.161 331 L CA 0.272 55.237 54.840 0.208 0.000 0.845 331 L CB 1.320 43.492 42.059 0.188 0.000 1.119 331 L HN 0.676 nan 8.230 nan 0.000 0.464 332 V N 1.631 121.596 119.914 0.085 0.000 3.182 332 V HA 0.897 5.075 4.120 0.098 0.000 0.308 332 V C 0.158 176.288 176.094 0.061 0.000 1.240 332 V CA -1.054 61.269 62.300 0.038 0.000 1.063 332 V CB 1.014 32.867 31.823 0.050 0.000 1.076 332 V HN 1.420 nan 8.190 nan 0.000 0.446 333 A N 0.436 123.280 122.820 0.040 0.000 2.362 333 A HA -0.172 4.207 4.320 0.098 0.000 0.290 333 A C 0.259 177.985 177.584 0.238 0.000 1.441 333 A CA 1.121 53.248 52.037 0.150 0.000 0.743 333 A CB -2.620 16.481 19.000 0.168 0.000 1.125 333 A HN 2.259 nan 8.150 nan 0.000 0.378 334 Y N -2.528 117.793 120.300 0.035 0.000 3.225 334 Y HA -0.147 4.471 4.550 0.113 0.000 0.211 334 Y C 1.912 177.840 175.900 0.047 0.000 1.223 334 Y CA 1.886 60.005 58.100 0.031 0.000 1.284 334 Y CB -1.703 36.769 38.460 0.020 0.000 1.367 334 Y HN 2.451 nan 8.280 nan 0.000 0.566 335 G N -0.892 107.971 108.800 0.105 0.000 2.168 335 G HA2 -0.419 3.600 3.960 0.098 0.000 0.263 335 G HA3 -0.419 3.600 3.960 0.098 0.000 0.263 335 G C 0.653 175.636 174.900 0.138 0.000 0.977 335 G CA 0.601 45.770 45.100 0.116 0.000 0.659 335 G HN 0.618 nan 8.290 nan 0.000 0.533 336 N N 0.087 118.881 118.700 0.156 0.000 2.280 336 N HA 0.440 5.239 4.740 0.098 0.000 0.192 336 N C 1.009 176.635 175.510 0.193 0.000 1.109 336 N CA 0.744 53.888 53.050 0.157 0.000 0.855 336 N CB 0.612 39.183 38.487 0.140 0.000 0.974 336 N HN 0.682 nan 8.380 nan 0.000 0.482 337 G N -0.398 108.523 108.800 0.201 0.000 2.672 337 G HA2 0.580 4.599 3.960 0.098 0.000 0.292 337 G HA3 0.580 4.599 3.960 0.098 0.000 0.292 337 G C -2.000 173.063 174.900 0.272 0.000 1.375 337 G CA -0.515 44.729 45.100 0.241 0.000 0.890 337 G HN 0.072 nan 8.290 nan 0.000 0.476 338 F N 1.497 121.500 119.950 0.089 0.000 2.745 338 F HA 0.605 5.187 4.527 0.092 0.000 0.343 338 F C -0.891 174.952 175.800 0.072 0.000 1.196 338 F CA -1.049 56.996 58.000 0.075 0.000 1.021 338 F CB 1.341 40.370 39.000 0.049 0.000 1.297 338 F HN 0.414 nan 8.300 nan 0.000 0.486 339 I N 6.216 126.598 120.570 -0.313 0.000 2.359 339 I HA 0.361 4.590 4.170 0.098 0.000 0.294 339 I C 0.131 176.054 176.117 -0.322 0.000 0.987 339 I CA -0.282 60.912 61.300 -0.176 0.000 1.225 339 I CB 1.380 39.395 38.000 0.025 0.000 1.366 339 I HN 0.746 nan 8.210 nan 0.000 0.466 340 T N 3.552 118.035 114.554 -0.119 0.000 2.918 340 T HA 0.169 4.578 4.350 0.098 0.000 0.302 340 T C 1.144 175.835 174.700 -0.016 0.000 1.045 340 T CA -0.346 61.714 62.100 -0.067 0.000 1.114 340 T CB 1.189 70.111 68.868 0.090 0.000 0.965 340 T HN 0.810 nan 8.240 nan 0.000 0.540 341 R N 0.921 121.309 120.500 -0.185 0.000 2.081 341 R HA -0.112 4.287 4.340 0.098 0.000 0.235 341 R C 2.046 178.239 176.300 -0.179 0.000 1.131 341 R CA 1.314 57.162 56.100 -0.421 0.000 0.960 341 R CB -0.138 29.603 30.300 -0.932 0.000 0.856 341 R HN 0.741 nan 8.270 nan 0.000 0.436 342 E N -0.008 120.144 120.200 -0.080 0.000 2.110 342 E HA -0.199 4.210 4.350 0.098 0.000 0.193 342 E C 1.637 178.278 176.600 0.068 0.000 0.988 342 E CA 0.928 57.323 56.400 -0.010 0.000 0.804 342 E CB -0.314 29.398 29.700 0.020 0.000 0.745 342 E HN 0.324 nan 8.360 nan 0.000 0.458 343 F N 1.425 121.369 119.950 -0.011 0.000 2.134 343 F HA -0.128 4.456 4.527 0.095 0.000 0.299 343 F C 2.093 177.906 175.800 0.022 0.000 1.097 343 F CA 1.022 59.032 58.000 0.016 0.000 1.264 343 F CB -0.286 38.728 39.000 0.023 0.000 1.001 343 F HN -0.084 nan 8.300 nan 0.000 0.479 344 L N 0.067 121.278 121.223 -0.020 0.000 2.083 344 L HA -0.223 4.176 4.340 0.098 0.000 0.209 344 L C 2.335 179.150 176.870 -0.092 0.000 1.083 344 L CA 1.532 56.330 54.840 -0.069 0.000 0.752 344 L CB -0.682 41.448 42.059 0.119 0.000 0.899 344 L HN 0.072 nan 8.230 nan 0.000 0.433 345 K N -0.176 120.184 120.400 -0.067 0.000 2.288 345 K HA -0.091 4.288 4.320 0.098 0.000 0.201 345 K C 2.193 178.747 176.600 -0.078 0.000 1.048 345 K CA 1.380 57.635 56.287 -0.053 0.000 0.956 345 K CB -0.070 32.401 32.500 -0.048 0.000 0.746 345 K HN 0.335 nan 8.250 nan 0.000 0.461 346 S N 0.613 116.233 115.700 -0.133 0.000 2.522 346 S HA 0.036 4.565 4.470 0.098 0.000 0.227 346 S C 0.804 175.298 174.600 -0.177 0.000 0.986 346 S CA -0.137 57.983 58.200 -0.134 0.000 0.929 346 S CB -0.379 62.754 63.200 -0.113 0.000 0.769 346 S HN 0.081 nan 8.310 nan 0.000 0.529 347 L N 2.863 123.947 121.223 -0.231 0.000 2.483 347 L HA 0.214 4.613 4.340 0.098 0.000 0.276 347 L C 1.113 177.957 176.870 -0.043 0.000 1.213 347 L CA -0.562 54.175 54.840 -0.172 0.000 0.843 347 L CB 0.285 42.263 42.059 -0.135 0.000 1.107 347 L HN 0.422 nan 8.230 nan 0.000 0.487 348 R N 2.189 122.688 120.500 -0.001 0.000 2.694 348 R HA 0.214 4.613 4.340 0.098 0.000 0.268 348 R C -0.565 175.797 176.300 0.104 0.000 1.061 348 R CA -0.607 55.519 56.100 0.043 0.000 1.133 348 R CB 0.490 30.819 30.300 0.048 0.000 1.020 348 R HN 0.435 nan 8.270 nan 0.000 0.475 349 K N 1.640 122.066 120.400 0.044 0.000 2.319 349 K HA 0.077 4.456 4.320 0.098 0.000 0.265 349 K C -1.651 174.933 176.600 -0.026 0.000 1.000 349 K CA -1.321 54.962 56.287 -0.007 0.000 0.943 349 K CB 0.639 33.115 32.500 -0.039 0.000 0.950 349 K HN 0.580 nan 8.250 nan 0.000 0.485 350 P HA 0.041 nan 4.420 nan 0.000 0.261 350 P C 0.244 177.341 177.300 -0.338 0.000 1.352 350 P CA 0.292 63.216 63.100 -0.294 0.000 0.891 350 P CB 0.176 31.650 31.700 -0.375 0.000 1.383 351 F N 1.027 120.925 119.950 -0.086 0.000 2.186 351 F HA -0.119 4.465 4.527 0.095 0.000 0.299 351 F C 2.609 178.402 175.800 -0.011 0.000 1.090 351 F CA 1.234 59.202 58.000 -0.053 0.000 1.307 351 F CB -1.308 37.655 39.000 -0.061 0.000 1.019 351 F HN 0.105 nan 8.300 nan 0.000 0.489 352 C N -1.029 118.345 119.300 0.125 0.000 2.449 352 C HA -0.047 4.472 4.460 0.098 0.000 0.283 352 C C 1.758 176.776 174.990 0.047 0.000 1.453 352 C CA 0.026 59.081 59.018 0.061 0.000 1.779 352 C CB -1.145 26.602 27.740 0.012 0.000 1.779 352 C HN 0.326 nan 8.230 nan 0.000 0.546 353 D N 1.103 121.514 120.400 0.017 0.000 2.349 353 D HA 0.098 4.797 4.640 0.098 0.000 0.215 353 D C 2.026 178.341 176.300 0.025 0.000 1.016 353 D CA 0.403 54.403 54.000 -0.001 0.000 0.870 353 D CB -0.035 40.734 40.800 -0.051 0.000 0.917 353 D HN 0.405 nan 8.370 nan 0.000 0.524 354 I N 1.081 121.695 120.570 0.073 0.000 2.286 354 I HA -0.149 4.080 4.170 0.098 0.000 0.245 354 I C 2.168 178.364 176.117 0.131 0.000 1.104 354 I CA 0.764 62.152 61.300 0.146 0.000 1.397 354 I CB -0.559 37.600 38.000 0.264 0.000 1.072 354 I HN -0.024 nan 8.210 nan 0.000 0.417 355 M N 0.351 120.040 119.600 0.148 0.000 2.315 355 M HA -0.173 4.366 4.480 0.098 0.000 0.264 355 M C 2.103 178.533 176.300 0.218 0.000 1.075 355 M CA 1.569 56.980 55.300 0.185 0.000 1.093 355 M CB -1.778 30.961 32.600 0.231 0.000 1.251 355 M HN 0.102 nan 8.290 nan 0.000 0.449 356 E N 0.035 120.363 120.200 0.215 0.000 2.136 356 E HA -0.210 4.199 4.350 0.098 0.000 0.208 356 E C -0.052 176.647 176.600 0.166 0.000 1.035 356 E CA 1.969 58.495 56.400 0.210 0.000 0.838 356 E CB -2.043 27.712 29.700 0.093 0.000 0.748 356 E HN 0.403 nan 8.360 nan 0.000 0.459 357 P HA -0.127 nan 4.420 nan 0.000 0.218 357 P C 1.109 178.410 177.300 0.001 0.000 1.148 357 P CA 1.540 64.651 63.100 0.018 0.000 0.822 357 P CB 0.062 31.735 31.700 -0.046 0.000 0.784 358 K N -1.589 118.768 120.400 -0.071 0.000 2.097 358 K HA -0.036 4.343 4.320 0.098 0.000 0.205 358 K C 1.744 178.332 176.600 -0.021 0.000 1.050 358 K CA 1.287 57.486 56.287 -0.147 0.000 0.938 358 K CB -1.171 31.158 32.500 -0.285 0.000 0.718 358 K HN 0.104 nan 8.250 nan 0.000 0.442 359 F N 1.642 121.619 119.950 0.045 0.000 2.113 359 F HA -0.182 4.423 4.527 0.130 0.000 0.297 359 F C 1.849 177.687 175.800 0.064 0.000 1.103 359 F CA 1.476 59.511 58.000 0.058 0.000 1.248 359 F CB -0.402 38.620 39.000 0.037 0.000 0.999 359 F HN 0.043 nan 8.300 nan 0.000 0.475 360 D N -0.328 120.221 120.400 0.249 0.000 2.116 360 D HA -0.256 4.443 4.640 0.098 0.000 0.193 360 D C 2.085 178.464 176.300 0.133 0.000 0.998 360 D CA 1.422 55.515 54.000 0.155 0.000 0.836 360 D CB -0.798 40.073 40.800 0.118 0.000 0.951 360 D HN 0.248 nan 8.370 nan 0.000 0.449 361 F N 1.392 121.358 119.950 0.028 0.000 2.102 361 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 361 F C 2.216 178.056 175.800 0.067 0.000 1.105 361 F CA 1.684 59.696 58.000 0.019 0.000 1.239 361 F CB -0.347 38.624 39.000 -0.048 0.000 0.991 361 F HN -0.054 nan 8.300 nan 0.000 0.474 362 A N 0.618 123.486 122.820 0.081 0.000 1.908 362 A HA -0.206 4.173 4.320 0.098 0.000 0.218 362 A C 2.181 179.777 177.584 0.019 0.000 1.181 362 A CA 1.956 54.023 52.037 0.049 0.000 0.627 362 A CB -0.705 18.345 19.000 0.085 0.000 0.818 362 A HN 0.438 nan 8.150 nan 0.000 0.445 363 M N -0.114 119.514 119.600 0.048 0.000 2.117 363 M HA -0.107 4.432 4.480 0.098 0.000 0.262 363 M C 1.900 178.178 176.300 -0.036 0.000 1.065 363 M CA 1.512 56.835 55.300 0.038 0.000 1.114 363 M CB -1.119 31.522 32.600 0.068 0.000 1.361 363 M HN 0.394 nan 8.290 nan 0.000 0.408 364 K N -1.145 119.198 120.400 -0.096 0.000 2.116 364 K HA -0.086 4.293 4.320 0.098 0.000 0.203 364 K C 2.006 178.496 176.600 -0.185 0.000 1.052 364 K CA 0.939 57.146 56.287 -0.134 0.000 0.952 364 K CB -0.371 32.045 32.500 -0.141 0.000 0.729 364 K HN 0.149 nan 8.250 nan 0.000 0.446 365 F N 3.143 122.806 119.950 -0.478 0.000 2.134 365 F HA -0.152 4.430 4.527 0.092 0.000 0.299 365 F C 1.700 177.343 175.800 -0.261 0.000 1.097 365 F CA 1.367 59.084 58.000 -0.471 0.000 1.264 365 F CB -0.178 38.426 39.000 -0.660 0.000 1.001 365 F HN 0.023 nan 8.300 nan 0.000 0.479 366 N N 0.445 119.088 118.700 -0.095 0.000 2.381 366 N HA -0.067 4.732 4.740 0.098 0.000 0.182 366 N C 1.825 177.248 175.510 -0.144 0.000 1.025 366 N CA 1.030 54.019 53.050 -0.102 0.000 0.888 366 N CB -0.603 37.889 38.487 0.008 0.000 0.965 366 N HN 0.362 nan 8.380 nan 0.000 0.438 367 A N 0.407 123.139 122.820 -0.147 0.000 2.121 367 A HA 0.025 4.404 4.320 0.098 0.000 0.218 367 A C 1.979 179.460 177.584 -0.172 0.000 1.154 367 A CA 0.542 52.504 52.037 -0.126 0.000 0.679 367 A CB -0.462 18.477 19.000 -0.102 0.000 0.795 367 A HN 0.234 nan 8.150 nan 0.000 0.458 368 L N -0.761 120.294 121.223 -0.280 0.000 2.552 368 L HA -0.004 4.394 4.340 0.098 0.000 0.227 368 L C 0.121 176.809 176.870 -0.303 0.000 1.146 368 L CA 0.002 54.642 54.840 -0.334 0.000 0.858 368 L CB -0.446 41.302 42.059 -0.518 0.000 0.969 368 L HN 0.271 nan 8.230 nan 0.000 0.451 369 E N 1.290 121.354 120.200 -0.227 0.000 2.210 369 E HA -0.207 4.202 4.350 0.098 0.000 0.201 369 E C -0.346 176.196 176.600 -0.096 0.000 1.339 369 E CA 0.678 57.004 56.400 -0.123 0.000 0.699 369 E CB -1.654 28.018 29.700 -0.046 0.000 1.126 369 E HN 0.449 nan 8.360 nan 0.000 0.355 370 L N 0.782 121.884 121.223 -0.202 0.000 2.421 370 L HA 0.328 4.727 4.340 0.098 0.000 0.263 370 L C 1.026 177.883 176.870 -0.023 0.000 1.122 370 L CA -0.584 54.177 54.840 -0.132 0.000 0.804 370 L CB 0.615 42.494 42.059 -0.299 0.000 1.150 370 L HN 0.078 nan 8.230 nan 0.000 0.457 371 D N -1.790 118.631 120.400 0.034 0.000 2.449 371 D HA 0.168 4.867 4.640 0.098 0.000 0.250 371 D C 0.203 176.490 176.300 -0.021 0.000 1.050 371 D CA -0.681 53.328 54.000 0.015 0.000 1.024 371 D CB 0.804 41.604 40.800 0.001 0.000 1.218 371 D HN 0.340 nan 8.370 nan 0.000 0.566 372 D N -0.391 120.018 120.400 0.014 0.000 2.190 372 D HA -0.214 4.485 4.640 0.098 0.000 0.200 372 D C 1.933 178.090 176.300 -0.238 0.000 0.992 372 D CA 1.972 55.973 54.000 0.003 0.000 0.854 372 D CB -0.243 40.786 40.800 0.381 0.000 0.936 372 D HN 0.504 nan 8.370 nan 0.000 0.462 373 S N 0.712 116.109 115.700 -0.505 0.000 2.382 373 S HA -0.154 4.375 4.470 0.098 0.000 0.228 373 S C 1.519 175.929 174.600 -0.316 0.000 1.027 373 S CA 0.996 58.762 58.200 -0.724 0.000 0.991 373 S CB -0.027 62.764 63.200 -0.681 0.000 0.823 373 S HN 0.087 nan 8.310 nan 0.000 0.469 374 D N 2.015 122.380 120.400 -0.058 0.000 2.091 374 D HA 0.045 4.744 4.640 0.098 0.000 0.199 374 D C 2.105 178.405 176.300 -0.000 0.000 0.980 374 D CA 1.309 55.349 54.000 0.066 0.000 0.831 374 D CB -0.445 40.417 40.800 0.103 0.000 0.987 374 D HN 0.439 nan 8.370 nan 0.000 0.460 375 I N 1.818 122.345 120.570 -0.072 0.000 2.194 375 I HA -0.300 3.929 4.170 0.098 0.000 0.246 375 I C 2.678 178.692 176.117 -0.172 0.000 1.093 375 I CA 1.329 62.598 61.300 -0.051 0.000 1.355 375 I CB -0.442 37.498 38.000 -0.100 0.000 1.046 375 I HN 0.009 nan 8.210 nan 0.000 0.413 376 S N 1.597 117.002 115.700 -0.491 0.000 2.359 376 S HA -0.186 4.343 4.470 0.098 0.000 0.224 376 S C 2.002 176.669 174.600 0.112 0.000 1.035 376 S CA 1.168 59.143 58.200 -0.375 0.000 1.018 376 S CB -0.988 62.104 63.200 -0.180 0.000 0.876 376 S HN 0.436 nan 8.310 nan 0.000 0.448 377 L N -0.537 120.728 121.223 0.070 0.000 2.093 377 L HA 0.038 4.437 4.340 0.098 0.000 0.208 377 L C 2.537 179.543 176.870 0.226 0.000 1.085 377 L CA 1.438 56.358 54.840 0.134 0.000 0.755 377 L CB -0.582 41.500 42.059 0.038 0.000 0.904 377 L HN 0.284 nan 8.230 nan 0.000 0.435 378 F N 0.394 120.398 119.950 0.090 0.000 2.134 378 F HA -0.182 4.375 4.527 0.051 0.000 0.299 378 F C 2.252 178.131 175.800 0.132 0.000 1.097 378 F CA 1.421 59.501 58.000 0.133 0.000 1.264 378 F CB -0.278 38.823 39.000 0.168 0.000 1.001 378 F HN -0.265 nan 8.300 nan 0.000 0.479 379 V N 0.435 120.444 119.914 0.158 0.000 2.343 379 V HA -0.284 3.895 4.120 0.098 0.000 0.247 379 V C 2.737 178.931 176.094 0.166 0.000 1.051 379 V CA 1.672 64.013 62.300 0.069 0.000 1.036 379 V CB -1.570 30.291 31.823 0.063 0.000 0.654 379 V HN 0.469 nan 8.190 nan 0.000 0.451 380 A N 0.196 123.203 122.820 0.312 0.000 1.883 380 A HA -0.172 4.207 4.320 0.098 0.000 0.217 380 A C 2.451 180.086 177.584 0.085 0.000 1.186 380 A CA 2.264 54.442 52.037 0.235 0.000 0.624 380 A CB -0.897 18.216 19.000 0.188 0.000 0.822 380 A HN 0.581 nan 8.150 nan 0.000 0.444 381 A N -0.181 122.671 122.820 0.054 0.000 1.940 381 A HA -0.106 4.273 4.320 0.098 0.000 0.219 381 A C 2.131 179.679 177.584 -0.061 0.000 1.176 381 A CA 1.550 53.596 52.037 0.014 0.000 0.631 381 A CB -0.620 18.402 19.000 0.036 0.000 0.814 381 A HN 0.521 nan 8.150 nan 0.000 0.446 382 I N -0.452 120.013 120.570 -0.176 0.000 2.179 382 I HA -0.271 3.958 4.170 0.098 0.000 0.242 382 I C 2.320 178.412 176.117 -0.040 0.000 1.088 382 I CA 1.440 62.633 61.300 -0.178 0.000 1.357 382 I CB -0.343 37.498 38.000 -0.264 0.000 1.051 382 I HN 0.323 nan 8.210 nan 0.000 0.409 383 I N 0.259 120.828 120.570 -0.002 0.000 2.226 383 I HA -0.257 3.972 4.170 0.098 0.000 0.245 383 I C 1.179 177.344 176.117 0.079 0.000 1.100 383 I CA 0.771 62.090 61.300 0.033 0.000 1.374 383 I CB -0.274 37.714 38.000 -0.020 0.000 1.057 383 I HN 0.272 nan 8.210 nan 0.000 0.413 384 C N 1.774 121.118 119.300 0.072 0.000 2.756 384 C HA 0.183 4.702 4.460 0.098 0.000 0.504 384 C C 0.687 175.724 174.990 0.078 0.000 1.028 384 C CA -1.050 58.029 59.018 0.103 0.000 1.167 384 C CB -1.826 25.972 27.740 0.096 0.000 1.444 384 C HN 0.486 nan 8.230 nan 0.000 0.577 385 C N 1.746 121.091 119.300 0.076 0.000 2.271 385 C HA 0.593 5.112 4.460 0.098 0.000 0.323 385 C C 1.671 176.684 174.990 0.040 0.000 1.245 385 C CA -0.062 58.987 59.018 0.051 0.000 1.548 385 C CB -0.260 27.507 27.740 0.045 0.000 2.214 385 C HN 0.946 nan 8.230 nan 0.000 0.477 386 G N 3.426 112.247 108.800 0.034 0.000 2.511 386 G HA2 -0.075 3.944 3.960 0.098 0.000 0.217 386 G HA3 -0.075 3.944 3.960 0.098 0.000 0.217 386 G C 0.950 175.846 174.900 -0.006 0.000 1.133 386 G CA 0.887 45.999 45.100 0.020 0.000 0.792 386 G HN 0.925 nan 8.290 nan 0.000 0.539 387 D N 0.320 120.714 120.400 -0.011 0.000 2.434 387 D HA 0.050 4.749 4.640 0.098 0.000 0.232 387 D C 0.240 176.490 176.300 -0.083 0.000 1.166 387 D CA -0.333 53.648 54.000 -0.031 0.000 0.830 387 D CB 0.146 40.940 40.800 -0.010 0.000 0.960 387 D HN -0.022 nan 8.370 nan 0.000 0.497 388 R N 1.406 121.834 120.500 -0.121 0.000 2.441 388 R HA 0.333 4.732 4.340 0.098 0.000 0.284 388 R C -2.394 173.712 176.300 -0.323 0.000 1.070 388 R CA -1.966 53.960 56.100 -0.290 0.000 1.047 388 R CB -0.098 30.055 30.300 -0.246 0.000 1.016 388 R HN 0.063 nan 8.270 nan 0.000 0.477 389 P HA 0.022 nan 4.420 nan 0.000 0.265 389 P C 0.715 177.910 177.300 -0.176 0.000 1.193 389 P CA 0.840 63.758 63.100 -0.303 0.000 0.765 389 P CB 0.524 32.031 31.700 -0.322 0.000 0.823 390 G N 2.049 110.801 108.800 -0.079 0.000 2.205 390 G HA2 -0.269 3.750 3.960 0.098 0.000 0.261 390 G HA3 -0.269 3.750 3.960 0.098 0.000 0.261 390 G C 0.124 175.006 174.900 -0.031 0.000 0.980 390 G CA -0.321 44.760 45.100 -0.032 0.000 0.632 390 G HN 0.479 nan 8.290 nan 0.000 0.533 391 L N 1.068 122.262 121.223 -0.049 0.000 2.601 391 L HA 0.135 4.533 4.340 0.098 0.000 0.277 391 L C 2.179 179.028 176.870 -0.036 0.000 1.219 391 L CA -0.198 54.620 54.840 -0.036 0.000 0.915 391 L CB 0.345 42.381 42.059 -0.039 0.000 1.160 391 L HN 0.166 nan 8.230 nan 0.000 0.494 392 L N 2.517 123.719 121.223 -0.035 0.000 2.022 392 L HA -0.043 4.356 4.340 0.098 0.000 0.204 392 L C 1.303 178.137 176.870 -0.061 0.000 1.076 392 L CA 1.032 55.847 54.840 -0.042 0.000 0.749 392 L CB -0.264 41.772 42.059 -0.039 0.000 0.903 392 L HN 0.672 nan 8.230 nan 0.000 0.439 393 N N 0.360 119.019 118.700 -0.070 0.000 3.105 393 N HA 0.109 4.908 4.740 0.098 0.000 0.256 393 N C 0.689 176.151 175.510 -0.080 0.000 1.174 393 N CA -0.023 52.957 53.050 -0.118 0.000 1.030 393 N CB 1.203 39.589 38.487 -0.168 0.000 1.305 393 N HN -0.084 nan 8.380 nan 0.000 0.509 394 V N 1.767 121.643 119.914 -0.063 0.000 2.407 394 V HA -0.162 4.017 4.120 0.098 0.000 0.248 394 V C 2.410 178.497 176.094 -0.012 0.000 1.055 394 V CA 2.207 64.489 62.300 -0.030 0.000 1.049 394 V CB -0.839 30.967 31.823 -0.029 0.000 0.662 394 V HN 0.608 nan 8.190 nan 0.000 0.455 395 G N -0.896 107.877 108.800 -0.044 0.000 2.459 395 G HA2 -0.279 3.740 3.960 0.098 0.000 0.217 395 G HA3 -0.279 3.740 3.960 0.098 0.000 0.217 395 G C 1.364 176.323 174.900 0.098 0.000 1.183 395 G CA 1.191 46.290 45.100 -0.002 0.000 0.776 395 G HN 0.631 nan 8.290 nan 0.000 0.552 396 H N -0.055 119.013 119.070 -0.004 0.000 2.387 396 H HA 0.023 4.638 4.556 0.098 0.000 0.299 396 H C 2.673 178.004 175.328 0.005 0.000 1.090 396 H CA 0.729 56.775 56.048 -0.003 0.000 1.332 396 H CB 0.056 29.810 29.762 -0.015 0.000 1.386 396 H HN 0.308 nan 8.280 nan 0.000 0.516 397 I N 0.955 121.604 120.570 0.133 0.000 2.179 397 I HA -0.232 3.997 4.170 0.098 0.000 0.242 397 I C 2.155 178.319 176.117 0.079 0.000 1.088 397 I CA 1.325 62.677 61.300 0.087 0.000 1.357 397 I CB -0.214 37.820 38.000 0.056 0.000 1.051 397 I HN 0.315 nan 8.210 nan 0.000 0.409 398 E N 0.736 120.976 120.200 0.067 0.000 2.118 398 E HA -0.218 4.191 4.350 0.098 0.000 0.195 398 E C 2.110 178.750 176.600 0.066 0.000 0.992 398 E CA 0.933 57.369 56.400 0.060 0.000 0.804 398 E CB 0.049 29.776 29.700 0.047 0.000 0.741 398 E HN 0.332 nan 8.360 nan 0.000 0.458 399 K N 0.459 120.902 120.400 0.072 0.000 2.057 399 K HA -0.092 4.287 4.320 0.098 0.000 0.206 399 K C 2.065 178.699 176.600 0.057 0.000 1.050 399 K CA 0.896 57.219 56.287 0.059 0.000 0.935 399 K CB -0.364 32.172 32.500 0.060 0.000 0.715 399 K HN 0.238 nan 8.250 nan 0.000 0.439 400 M N 1.041 120.680 119.600 0.065 0.000 2.132 400 M HA -0.219 4.320 4.480 0.098 0.000 0.263 400 M C 2.390 178.738 176.300 0.081 0.000 1.065 400 M CA 1.568 56.909 55.300 0.068 0.000 1.122 400 M CB -0.024 32.624 32.600 0.081 0.000 1.365 400 M HN 0.140 nan 8.290 nan 0.000 0.411 401 Q N 0.419 120.269 119.800 0.085 0.000 2.020 401 Q HA -0.286 4.113 4.340 0.098 0.000 0.202 401 Q C 1.902 177.964 176.000 0.102 0.000 0.982 401 Q CA 2.274 58.131 55.803 0.091 0.000 0.838 401 Q CB -0.328 28.460 28.738 0.083 0.000 0.899 401 Q HN 0.710 nan 8.270 nan 0.000 0.423 402 E N -0.838 119.417 120.200 0.091 0.000 2.130 402 E HA -0.204 4.205 4.350 0.098 0.000 0.196 402 E C 1.775 178.442 176.600 0.112 0.000 0.998 402 E CA 1.308 57.765 56.400 0.095 0.000 0.806 402 E CB -0.365 29.370 29.700 0.058 0.000 0.738 402 E HN 0.525 nan 8.360 nan 0.000 0.459 403 G N 1.310 110.168 108.800 0.097 0.000 2.404 403 G HA2 -0.197 3.822 3.960 0.098 0.000 0.215 403 G HA3 -0.197 3.822 3.960 0.098 0.000 0.215 403 G C 1.553 176.533 174.900 0.133 0.000 1.174 403 G CA 0.772 45.939 45.100 0.111 0.000 0.780 403 G HN 0.213 nan 8.290 nan 0.000 0.537 404 I N 1.737 122.374 120.570 0.112 0.000 2.202 404 I HA -0.126 4.103 4.170 0.098 0.000 0.242 404 I C 3.215 179.414 176.117 0.137 0.000 1.091 404 I CA 1.279 62.643 61.300 0.107 0.000 1.368 404 I CB -1.192 36.866 38.000 0.095 0.000 1.058 404 I HN 0.212 nan 8.210 nan 0.000 0.410 405 V N -0.751 119.268 119.914 0.174 0.000 2.490 405 V HA -0.292 3.887 4.120 0.098 0.000 0.250 405 V C 2.576 178.770 176.094 0.167 0.000 1.061 405 V CA 2.180 64.626 62.300 0.242 0.000 1.064 405 V CB -1.403 30.606 31.823 0.309 0.000 0.670 405 V HN 0.373 nan 8.190 nan 0.000 0.461 406 H N 0.426 119.520 119.070 0.041 0.000 2.321 406 H HA -0.079 4.536 4.556 0.099 0.000 0.300 406 H C 2.269 177.578 175.328 -0.032 0.000 1.087 406 H CA 2.340 58.373 56.048 -0.025 0.000 1.319 406 H CB -0.317 29.444 29.762 -0.003 0.000 1.379 406 H HN 0.261 nan 8.280 nan 0.000 0.501 407 V N 0.125 119.995 119.914 -0.073 0.000 2.427 407 V HA -0.134 4.045 4.120 0.098 0.000 0.248 407 V C 2.465 178.529 176.094 -0.050 0.000 1.051 407 V CA 1.737 63.968 62.300 -0.115 0.000 1.048 407 V CB -0.646 31.164 31.823 -0.021 0.000 0.666 407 V HN 0.478 nan 8.190 nan 0.000 0.456 408 L N 0.629 121.868 121.223 0.027 0.000 2.083 408 L HA -0.133 4.266 4.340 0.098 0.000 0.209 408 L C 2.559 179.451 176.870 0.037 0.000 1.083 408 L CA 2.450 57.356 54.840 0.110 0.000 0.752 408 L CB -0.909 41.291 42.059 0.234 0.000 0.899 408 L HN 0.289 nan 8.230 nan 0.000 0.433 409 R N -0.707 119.669 120.500 -0.207 0.000 2.075 409 R HA -0.108 4.291 4.340 0.098 0.000 0.232 409 R C 2.289 178.419 176.300 -0.283 0.000 1.126 409 R CA 1.795 57.570 56.100 -0.542 0.000 0.963 409 R CB -0.312 29.400 30.300 -0.979 0.000 0.858 409 R HN 0.454 nan 8.270 nan 0.000 0.435 410 L N -0.887 120.185 121.223 -0.252 0.000 2.093 410 L HA -0.174 4.225 4.340 0.098 0.000 0.208 410 L C 2.483 179.305 176.870 -0.080 0.000 1.085 410 L CA 1.452 56.180 54.840 -0.187 0.000 0.755 410 L CB -0.550 41.357 42.059 -0.253 0.000 0.904 410 L HN 0.349 nan 8.230 nan 0.000 0.435 411 H N 0.349 119.353 119.070 -0.110 0.000 2.357 411 H HA -0.121 4.492 4.556 0.095 0.000 0.301 411 H C 2.179 177.495 175.328 -0.019 0.000 1.082 411 H CA 1.572 57.585 56.048 -0.059 0.000 1.342 411 H CB 0.029 29.770 29.762 -0.036 0.000 1.389 411 H HN 0.139 nan 8.280 nan 0.000 0.511 412 L N 0.134 121.376 121.223 0.033 0.000 2.131 412 L HA -0.180 4.219 4.340 0.098 0.000 0.210 412 L C 2.719 179.587 176.870 -0.004 0.000 1.092 412 L CA 1.594 56.470 54.840 0.060 0.000 0.759 412 L CB -0.516 41.620 42.059 0.129 0.000 0.903 412 L HN 0.468 nan 8.230 nan 0.000 0.435 413 Q N 0.260 120.026 119.800 -0.057 0.000 2.050 413 Q HA -0.227 4.172 4.340 0.098 0.000 0.202 413 Q C 2.321 178.264 176.000 -0.094 0.000 0.980 413 Q CA 2.381 58.143 55.803 -0.069 0.000 0.840 413 Q CB 0.023 28.706 28.738 -0.092 0.000 0.898 413 Q HN 0.563 nan 8.270 nan 0.000 0.424 414 S N -0.515 115.100 115.700 -0.141 0.000 2.425 414 S HA -0.042 4.487 4.470 0.098 0.000 0.225 414 S C 1.554 176.016 174.600 -0.229 0.000 1.024 414 S CA 0.969 59.073 58.200 -0.161 0.000 0.951 414 S CB -0.186 62.925 63.200 -0.148 0.000 0.796 414 S HN 0.390 nan 8.310 nan 0.000 0.498 415 N N 1.105 119.595 118.700 -0.351 0.000 2.422 415 N HA 0.010 4.808 4.740 0.098 0.000 0.181 415 N C -0.110 175.030 175.510 -0.616 0.000 1.080 415 N CA 0.518 53.274 53.050 -0.490 0.000 0.893 415 N CB 0.003 38.066 38.487 -0.707 0.000 0.973 415 N HN 0.503 nan 8.380 nan 0.000 0.456 416 H N -0.824 118.150 119.070 -0.159 0.000 2.616 416 H HA 0.223 4.838 4.556 0.098 0.000 0.229 416 H C -1.873 173.406 175.328 -0.081 0.000 1.418 416 H CA -1.048 54.937 56.048 -0.105 0.000 1.248 416 H CB 1.292 31.000 29.762 -0.091 0.000 1.822 416 H HN 0.274 nan 8.280 nan 0.000 0.522 417 P HA -0.134 nan 4.420 nan 0.000 0.225 417 P C 0.987 178.282 177.300 -0.008 0.000 1.148 417 P CA 1.033 64.117 63.100 -0.028 0.000 0.779 417 P CB 0.393 32.061 31.700 -0.052 0.000 0.780 418 D N -1.094 119.313 120.400 0.012 0.000 2.323 418 D HA -0.074 4.625 4.640 0.098 0.000 0.209 418 D C 0.235 176.553 176.300 0.030 0.000 0.973 418 D CA 0.452 54.462 54.000 0.017 0.000 0.874 418 D CB -0.393 40.419 40.800 0.020 0.000 0.930 418 D HN 0.089 nan 8.370 nan 0.000 0.521 419 D N 0.940 121.367 120.400 0.045 0.000 2.438 419 D HA 0.115 4.814 4.640 0.098 0.000 0.257 419 D C 1.487 177.808 176.300 0.035 0.000 1.148 419 D CA -0.648 53.379 54.000 0.045 0.000 0.902 419 D CB 0.737 41.548 40.800 0.019 0.000 1.062 419 D HN 0.221 nan 8.370 nan 0.000 0.518 420 I N -0.567 120.000 120.570 -0.004 0.000 2.916 420 I HA 0.076 4.305 4.170 0.098 0.000 0.267 420 I C 0.526 176.535 176.117 -0.180 0.000 1.263 420 I CA 0.731 61.960 61.300 -0.118 0.000 1.471 420 I CB -0.277 37.584 38.000 -0.230 0.000 1.089 420 I HN 0.056 nan 8.210 nan 0.000 0.468 421 F N 0.332 120.298 119.950 0.026 0.000 2.639 421 F HA 0.335 4.919 4.527 0.095 0.000 0.302 421 F C 1.834 177.649 175.800 0.025 0.000 1.097 421 F CA -0.193 57.827 58.000 0.033 0.000 1.294 421 F CB 0.370 39.376 39.000 0.009 0.000 1.027 421 F HN 0.006 nan 8.300 nan 0.000 0.550 422 L N -0.602 120.714 121.223 0.155 0.000 2.012 422 L HA -0.285 4.114 4.340 0.098 0.000 0.210 422 L C 2.491 179.440 176.870 0.131 0.000 1.073 422 L CA 1.612 56.490 54.840 0.062 0.000 0.748 422 L CB -0.381 41.653 42.059 -0.041 0.000 0.891 422 L HN 0.234 nan 8.230 nan 0.000 0.431 423 F N 1.299 121.276 119.950 0.046 0.000 2.046 423 F HA -0.129 4.455 4.527 0.095 0.000 0.297 423 F C -0.536 175.333 175.800 0.115 0.000 1.123 423 F CA 1.422 59.470 58.000 0.079 0.000 1.199 423 F CB -1.792 37.252 39.000 0.073 0.000 0.972 423 F HN 0.044 nan 8.300 nan 0.000 0.474 424 P HA -0.203 nan 4.420 nan 0.000 0.216 424 P C 1.381 178.654 177.300 -0.044 0.000 1.153 424 P CA 2.405 65.473 63.100 -0.054 0.000 0.858 424 P CB -0.136 31.679 31.700 0.193 0.000 0.789 425 K N -0.607 119.806 120.400 0.021 0.000 2.032 425 K HA -0.120 4.259 4.320 0.098 0.000 0.209 425 K C 2.100 178.706 176.600 0.010 0.000 1.048 425 K CA 1.254 57.540 56.287 -0.002 0.000 0.927 425 K CB -0.797 31.690 32.500 -0.022 0.000 0.712 425 K HN 0.170 nan 8.250 nan 0.000 0.441 426 L N 0.917 122.143 121.223 0.004 0.000 2.093 426 L HA -0.158 4.241 4.340 0.098 0.000 0.208 426 L C 2.316 179.317 176.870 0.218 0.000 1.085 426 L CA 0.807 55.709 54.840 0.104 0.000 0.755 426 L CB -0.364 41.761 42.059 0.110 0.000 0.904 426 L HN 0.203 nan 8.230 nan 0.000 0.435 427 L N -0.545 120.670 121.223 -0.013 0.000 2.046 427 L HA -0.274 4.125 4.340 0.098 0.000 0.208 427 L C 2.698 179.604 176.870 0.061 0.000 1.077 427 L CA 1.451 56.265 54.840 -0.042 0.000 0.747 427 L CB -0.523 41.388 42.059 -0.247 0.000 0.896 427 L HN 0.398 nan 8.230 nan 0.000 0.432 428 Q N 0.089 119.918 119.800 0.050 0.000 2.124 428 Q HA -0.215 4.184 4.340 0.098 0.000 0.202 428 Q C 2.147 178.246 176.000 0.165 0.000 0.977 428 Q CA 1.293 57.143 55.803 0.079 0.000 0.850 428 Q CB 0.199 28.965 28.738 0.047 0.000 0.901 428 Q HN 0.262 nan 8.270 nan 0.000 0.429 429 K N 0.181 120.730 120.400 0.249 0.000 2.147 429 K HA -0.116 4.263 4.320 0.098 0.000 0.205 429 K C 1.957 178.820 176.600 0.439 0.000 1.049 429 K CA 1.251 57.788 56.287 0.417 0.000 0.936 429 K CB -0.260 32.551 32.500 0.519 0.000 0.722 429 K HN 0.407 nan 8.250 nan 0.000 0.446 430 M N -0.017 119.811 119.600 0.380 0.000 2.132 430 M HA -0.125 4.414 4.480 0.098 0.000 0.263 430 M C 2.321 178.692 176.300 0.118 0.000 1.065 430 M CA 1.619 57.041 55.300 0.204 0.000 1.122 430 M CB -0.375 32.279 32.600 0.090 0.000 1.365 430 M HN 0.109 nan 8.290 nan 0.000 0.411 431 A N 0.441 123.329 122.820 0.113 0.000 1.898 431 A HA -0.168 4.211 4.320 0.098 0.000 0.216 431 A C 1.695 179.320 177.584 0.069 0.000 1.181 431 A CA 1.846 53.927 52.037 0.073 0.000 0.620 431 A CB -0.675 18.360 19.000 0.059 0.000 0.819 431 A HN 0.368 nan 8.150 nan 0.000 0.442 432 D N 0.238 120.709 120.400 0.118 0.000 2.123 432 D HA -0.144 4.555 4.640 0.098 0.000 0.196 432 D C 1.920 178.225 176.300 0.008 0.000 0.992 432 D CA 1.085 55.155 54.000 0.117 0.000 0.833 432 D CB -0.428 40.540 40.800 0.279 0.000 0.954 432 D HN 0.438 nan 8.370 nan 0.000 0.455 433 L N 0.278 121.483 121.223 -0.029 0.000 2.046 433 L HA -0.155 4.244 4.340 0.098 0.000 0.208 433 L C 2.649 179.492 176.870 -0.045 0.000 1.077 433 L CA 0.986 55.721 54.840 -0.175 0.000 0.747 433 L CB -0.246 41.733 42.059 -0.133 0.000 0.896 433 L HN -0.015 nan 8.230 nan 0.000 0.432 434 R N -0.158 120.348 120.500 0.010 0.000 2.081 434 R HA -0.248 4.151 4.340 0.098 0.000 0.235 434 R C 2.358 178.617 176.300 -0.068 0.000 1.131 434 R CA 1.794 57.914 56.100 0.033 0.000 0.960 434 R CB -0.095 30.237 30.300 0.054 0.000 0.856 434 R HN 0.215 nan 8.270 nan 0.000 0.436 435 Q N 0.573 120.330 119.800 -0.073 0.000 2.079 435 Q HA -0.139 4.260 4.340 0.098 0.000 0.200 435 Q C 1.941 177.875 176.000 -0.109 0.000 0.974 435 Q CA 1.423 57.161 55.803 -0.108 0.000 0.840 435 Q CB -0.345 28.358 28.738 -0.059 0.000 0.898 435 Q HN 0.374 nan 8.270 nan 0.000 0.430 436 L N -0.631 120.531 121.223 -0.100 0.000 2.042 436 L HA -0.133 4.266 4.340 0.098 0.000 0.210 436 L C 2.042 178.870 176.870 -0.070 0.000 1.076 436 L CA 1.571 56.327 54.840 -0.140 0.000 0.749 436 L CB -0.597 41.294 42.059 -0.280 0.000 0.893 436 L HN 0.159 nan 8.230 nan 0.000 0.432 437 V N -0.433 119.507 119.914 0.043 0.000 2.307 437 V HA -0.279 3.900 4.120 0.098 0.000 0.245 437 V C 2.746 178.929 176.094 0.149 0.000 1.045 437 V CA 2.046 64.487 62.300 0.235 0.000 1.024 437 V CB -1.257 30.783 31.823 0.363 0.000 0.651 437 V HN 0.782 nan 8.190 nan 0.000 0.449 438 T N -1.217 113.236 114.554 -0.169 0.000 2.746 438 T HA -0.257 4.151 4.350 0.098 0.000 0.267 438 T C 1.640 176.278 174.700 -0.104 0.000 1.039 438 T CA 1.909 63.804 62.100 -0.342 0.000 1.142 438 T CB -0.445 67.989 68.868 -0.723 0.000 0.866 438 T HN 0.611 nan 8.240 nan 0.000 0.444 439 E N 0.137 120.281 120.200 -0.094 0.000 2.072 439 E HA -0.159 4.250 4.350 0.098 0.000 0.191 439 E C 2.192 178.760 176.600 -0.054 0.000 0.985 439 E CA 1.348 57.704 56.400 -0.073 0.000 0.801 439 E CB -0.320 29.336 29.700 -0.072 0.000 0.750 439 E HN 0.729 nan 8.360 nan 0.000 0.452 440 H N 0.737 119.750 119.070 -0.095 0.000 2.353 440 H HA -0.048 4.576 4.556 0.113 0.000 0.300 440 H C 1.893 177.149 175.328 -0.121 0.000 1.090 440 H CA 1.785 57.782 56.048 -0.084 0.000 1.327 440 H CB -0.123 29.631 29.762 -0.013 0.000 1.383 440 H HN 0.157 nan 8.280 nan 0.000 0.508 441 A N 0.439 123.180 122.820 -0.131 0.000 1.902 441 A HA -0.228 4.150 4.320 0.098 0.000 0.217 441 A C 2.301 179.678 177.584 -0.344 0.000 1.181 441 A CA 1.754 53.577 52.037 -0.356 0.000 0.623 441 A CB -0.602 18.390 19.000 -0.013 0.000 0.818 441 A HN 0.663 nan 8.150 nan 0.000 0.443 442 Q N -1.199 118.488 119.800 -0.189 0.000 2.061 442 Q HA -0.190 4.209 4.340 0.098 0.000 0.204 442 Q C 2.070 177.945 176.000 -0.210 0.000 0.984 442 Q CA 1.533 57.239 55.803 -0.162 0.000 0.846 442 Q CB -0.355 28.317 28.738 -0.110 0.000 0.902 442 Q HN 0.556 nan 8.270 nan 0.000 0.421 443 L N 0.131 121.208 121.223 -0.243 0.000 2.141 443 L HA -0.103 4.295 4.340 0.098 0.000 0.209 443 L C 2.040 178.725 176.870 -0.309 0.000 1.094 443 L CA 1.268 55.955 54.840 -0.255 0.000 0.763 443 L CB -0.334 41.589 42.059 -0.227 0.000 0.908 443 L HN -0.011 nan 8.230 nan 0.000 0.437 444 V N -0.501 119.167 119.914 -0.410 0.000 2.358 444 V HA -0.291 3.888 4.120 0.098 0.000 0.246 444 V C 2.592 178.531 176.094 -0.258 0.000 1.047 444 V CA 1.698 63.794 62.300 -0.340 0.000 1.035 444 V CB -0.574 30.899 31.823 -0.583 0.000 0.658 444 V HN 0.546 nan 8.190 nan 0.000 0.452 445 Q N 0.511 120.137 119.800 -0.290 0.000 2.061 445 Q HA -0.202 4.197 4.340 0.098 0.000 0.204 445 Q C 1.953 177.859 176.000 -0.156 0.000 0.984 445 Q CA 2.162 57.849 55.803 -0.193 0.000 0.846 445 Q CB -0.554 28.083 28.738 -0.169 0.000 0.902 445 Q HN 0.627 nan 8.270 nan 0.000 0.421 446 I N -0.188 120.275 120.570 -0.179 0.000 2.163 446 I HA -0.309 3.920 4.170 0.098 0.000 0.243 446 I C 2.219 178.215 176.117 -0.203 0.000 1.085 446 I CA 1.349 62.545 61.300 -0.172 0.000 1.347 446 I CB -0.355 37.533 38.000 -0.186 0.000 1.044 446 I HN 0.266 nan 8.210 nan 0.000 0.408 447 I N 0.688 121.091 120.570 -0.277 0.000 2.179 447 I HA -0.340 3.889 4.170 0.098 0.000 0.242 447 I C 2.670 178.666 176.117 -0.202 0.000 1.088 447 I CA 1.467 62.548 61.300 -0.364 0.000 1.357 447 I CB -0.438 37.202 38.000 -0.601 0.000 1.051 447 I HN 0.232 nan 8.210 nan 0.000 0.409 448 K N 1.611 121.944 120.400 -0.112 0.000 2.044 448 K HA -0.238 4.141 4.320 0.098 0.000 0.210 448 K C 2.072 178.653 176.600 -0.032 0.000 1.049 448 K CA 1.737 58.011 56.287 -0.023 0.000 0.927 448 K CB -0.005 32.496 32.500 0.002 0.000 0.713 448 K HN 0.244 nan 8.250 nan 0.000 0.443 449 K N -0.416 119.950 120.400 -0.058 0.000 2.076 449 K HA -0.059 4.320 4.320 0.098 0.000 0.204 449 K C 2.171 178.742 176.600 -0.049 0.000 1.051 449 K CA 1.720 57.979 56.287 -0.046 0.000 0.949 449 K CB 0.006 32.475 32.500 -0.052 0.000 0.726 449 K HN 0.427 nan 8.250 nan 0.000 0.443 450 T N -1.732 112.777 114.554 -0.076 0.000 3.057 450 T HA 0.036 4.445 4.350 0.098 0.000 0.254 450 T C 0.542 175.210 174.700 -0.054 0.000 1.094 450 T CA 0.130 62.188 62.100 -0.070 0.000 1.088 450 T CB 0.226 69.037 68.868 -0.095 0.000 0.934 450 T HN -0.138 nan 8.240 nan 0.000 0.497 451 E N 2.105 122.271 120.200 -0.057 0.000 2.070 451 E HA 0.408 4.817 4.350 0.098 0.000 0.261 451 E C 1.121 177.734 176.600 0.021 0.000 0.926 451 E CA -0.309 56.088 56.400 -0.005 0.000 0.760 451 E CB 1.079 30.785 29.700 0.010 0.000 1.133 451 E HN 0.381 nan 8.360 nan 0.000 0.420 452 S N 2.452 118.165 115.700 0.022 0.000 2.419 452 S HA -0.158 4.371 4.470 0.098 0.000 0.235 452 S C 1.171 175.795 174.600 0.041 0.000 1.019 452 S CA 0.992 59.208 58.200 0.026 0.000 0.982 452 S CB 0.098 63.309 63.200 0.018 0.000 0.789 452 S HN 0.402 nan 8.310 nan 0.000 0.490 453 D N 1.384 121.814 120.400 0.051 0.000 2.349 453 D HA 0.356 5.055 4.640 0.098 0.000 0.214 453 D C 0.294 176.653 176.300 0.099 0.000 1.063 453 D CA 0.264 54.298 54.000 0.057 0.000 0.847 453 D CB 0.513 41.334 40.800 0.035 0.000 0.933 453 D HN 0.503 nan 8.370 nan 0.000 0.513 454 A N 0.895 123.790 122.820 0.125 0.000 3.016 454 A HA 0.619 4.998 4.320 0.098 0.000 0.303 454 A C 0.503 178.252 177.584 0.276 0.000 1.507 454 A CA -0.431 51.736 52.037 0.217 0.000 1.196 454 A CB -0.222 18.842 19.000 0.107 0.000 1.169 454 A HN 0.089 nan 8.150 nan 0.000 0.544 455 A N 1.395 124.368 122.820 0.255 0.000 2.386 455 A HA 0.588 4.967 4.320 0.098 0.000 0.248 455 A C -0.025 177.744 177.584 0.309 0.000 1.082 455 A CA -0.252 51.921 52.037 0.226 0.000 0.789 455 A CB 0.318 19.409 19.000 0.152 0.000 1.025 455 A HN 1.006 nan 8.150 nan 0.000 0.490 456 L N 2.094 123.466 121.223 0.249 0.000 2.307 456 L HA 0.300 4.699 4.340 0.098 0.000 0.284 456 L C 0.367 177.363 176.870 0.211 0.000 1.023 456 L CA -0.798 54.194 54.840 0.253 0.000 0.810 456 L CB 0.943 43.152 42.059 0.250 0.000 1.231 456 L HN 0.899 nan 8.230 nan 0.000 0.423 457 H N 6.814 125.949 119.070 0.108 0.000 3.070 457 H HA 0.044 4.661 4.556 0.102 0.000 0.313 457 H C -1.812 173.556 175.328 0.066 0.000 0.997 457 H CA -1.046 55.048 56.048 0.077 0.000 1.438 457 H CB 1.303 31.080 29.762 0.025 0.000 1.455 457 H HN 0.501 nan 8.280 nan 0.000 0.575 458 P HA -0.269 nan 4.420 nan 0.000 0.218 458 P C 1.787 179.184 177.300 0.161 0.000 1.154 458 P CA 1.042 64.153 63.100 0.018 0.000 0.872 458 P CB 0.251 31.886 31.700 -0.109 0.000 0.790 459 L N -0.640 120.808 121.223 0.375 0.000 2.083 459 L HA -0.110 4.289 4.340 0.098 0.000 0.209 459 L C 2.513 179.441 176.870 0.097 0.000 1.083 459 L CA 1.656 56.620 54.840 0.206 0.000 0.752 459 L CB -1.438 40.715 42.059 0.156 0.000 0.899 459 L HN -0.145 nan 8.230 nan 0.000 0.433 460 L N -1.312 119.991 121.223 0.134 0.000 2.217 460 L HA -0.134 4.265 4.340 0.098 0.000 0.211 460 L C 2.557 179.477 176.870 0.084 0.000 1.107 460 L CA 0.825 55.688 54.840 0.039 0.000 0.783 460 L CB -0.590 41.535 42.059 0.109 0.000 0.919 460 L HN 0.400 nan 8.230 nan 0.000 0.442 461 Q N -0.023 119.873 119.800 0.161 0.000 2.079 461 Q HA -0.241 4.158 4.340 0.098 0.000 0.200 461 Q C 2.107 178.169 176.000 0.102 0.000 0.974 461 Q CA 1.453 57.360 55.803 0.172 0.000 0.840 461 Q CB 0.049 28.864 28.738 0.130 0.000 0.898 461 Q HN 0.269 nan 8.270 nan 0.000 0.430 462 E N 0.922 121.156 120.200 0.056 0.000 2.153 462 E HA -0.125 4.284 4.350 0.098 0.000 0.194 462 E C 1.577 178.158 176.600 -0.032 0.000 0.988 462 E CA 0.944 57.354 56.400 0.018 0.000 0.811 462 E CB -0.121 29.590 29.700 0.017 0.000 0.746 462 E HN 0.342 nan 8.360 nan 0.000 0.466 463 I N -0.679 119.843 120.570 -0.081 0.000 2.286 463 I HA -0.244 3.985 4.170 0.098 0.000 0.245 463 I C 1.560 177.543 176.117 -0.225 0.000 1.104 463 I CA 0.984 62.173 61.300 -0.184 0.000 1.397 463 I CB -0.197 37.667 38.000 -0.226 0.000 1.072 463 I HN 0.172 nan 8.210 nan 0.000 0.417 464 Y N 0.196 120.462 120.300 -0.056 0.000 2.516 464 Y HA 0.000 4.607 4.550 0.096 0.000 0.291 464 Y C 0.952 176.788 175.900 -0.107 0.000 1.131 464 Y CA -0.465 57.573 58.100 -0.102 0.000 1.281 464 Y CB 0.060 38.485 38.460 -0.058 0.000 1.013 464 Y HN -0.050 nan 8.280 nan 0.000 0.554 465 R N 2.044 122.580 120.500 0.061 0.000 2.446 465 R HA -0.056 4.343 4.340 0.098 0.000 0.325 465 R C -0.193 176.099 176.300 -0.013 0.000 0.997 465 R CA 0.176 56.293 56.100 0.028 0.000 1.010 465 R CB -0.924 29.391 30.300 0.025 0.000 0.946 465 R HN 0.261 nan 8.270 nan 0.000 0.422 466 D N 1.589 121.992 120.400 0.006 0.000 2.945 466 D HA -0.270 4.429 4.640 0.098 0.000 0.225 466 D C 0.638 176.931 176.300 -0.011 0.000 1.158 466 D CA 1.137 55.148 54.000 0.018 0.000 0.805 466 D CB -0.613 40.211 40.800 0.040 0.000 1.098 466 D HN 0.570 nan 8.370 nan 0.000 0.426 467 M N -1.328 118.190 119.600 -0.137 0.000 2.369 467 M HA 0.005 4.544 4.480 0.098 0.000 0.254 467 M C 0.287 176.365 176.300 -0.370 0.000 1.136 467 M CA 1.293 56.327 55.300 -0.442 0.000 1.190 467 M CB 0.580 32.757 32.600 -0.706 0.000 1.289 467 M HN 0.057 nan 8.290 nan 0.000 0.468 468 Y N 0.000 120.350 120.300 0.083 0.000 2.660 468 Y HA 0.000 4.606 4.550 0.093 0.000 0.201 468 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 468 Y CB 0.000 38.499 38.460 0.065 0.000 1.050 468 Y HN 0.000 nan 8.280 nan 0.000 0.758