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 2q7g_1_A DATA FIRST_RESID 188 DATA SEQUENCE PALTKSQTDR LEVLLNPKDE XXXXXXKPFR ELESELLSRR KKDLQQIYAE DATA SEQUENCE ERENYLGKLE REITRFFVDR GFLEIKSPIL IPLEYIERMG IDXXXXLSKQ DATA SEQUENCE IFRVDKNFCL RPMLAPNLYN YLRKLDRALP DPIKIFEIGP CYRKESDGKE DATA SEQUENCE HLEEFTMLNF CQMGSGCTRE NLESIITDFL NHLGIDFKIV GXXXXXXXDT DATA SEQUENCE LDVMHGDLEL SSAVVGPIPL DREWGIDKPW IGAGFGLERL LKVKHDFKNI DATA SEQUENCE KRAARSESYY NGISTNL 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 188 P HA 0.000 nan 4.420 nan 0.000 0.216 188 P C 0.000 177.317 177.300 0.029 0.000 1.155 188 P CA 0.000 63.115 63.100 0.026 0.000 0.800 188 P CB 0.000 31.712 31.700 0.020 0.000 0.726 189 A N 1.901 124.732 122.820 0.019 0.000 2.488 189 A HA 0.440 4.758 4.320 -0.002 0.000 0.249 189 A C 0.105 177.698 177.584 0.014 0.000 1.083 189 A CA -0.017 52.031 52.037 0.018 0.000 0.768 189 A CB -0.289 18.717 19.000 0.010 0.000 1.017 189 A HN 0.194 nan 8.150 nan 0.000 0.496 190 L N 2.703 123.940 121.223 0.023 0.000 2.490 190 L HA 0.181 4.520 4.340 -0.002 0.000 0.274 190 L C 1.616 178.469 176.870 -0.027 0.000 1.201 190 L CA 0.906 55.752 54.840 0.010 0.000 0.869 190 L CB 0.280 42.368 42.059 0.049 0.000 1.123 190 L HN 0.915 nan 8.230 nan 0.000 0.484 191 T N -0.022 114.485 114.554 -0.079 0.000 2.813 191 T HA 0.133 4.482 4.350 -0.002 0.000 0.297 191 T C 1.181 175.841 174.700 -0.067 0.000 1.036 191 T CA -0.491 61.562 62.100 -0.079 0.000 1.044 191 T CB 0.816 69.615 68.868 -0.116 0.000 0.993 191 T HN 0.493 nan 8.240 nan 0.000 0.535 192 K N 0.900 121.272 120.400 -0.046 0.000 2.063 192 K HA -0.069 4.249 4.320 -0.002 0.000 0.208 192 K C 2.397 178.972 176.600 -0.042 0.000 1.048 192 K CA 1.836 58.105 56.287 -0.030 0.000 0.928 192 K CB -1.004 31.485 32.500 -0.018 0.000 0.713 192 K HN 0.624 nan 8.250 nan 0.000 0.442 193 S N 0.753 116.411 115.700 -0.070 0.000 2.382 193 S HA -0.151 4.317 4.470 -0.002 0.000 0.228 193 S C 1.923 176.450 174.600 -0.122 0.000 1.027 193 S CA 1.277 59.429 58.200 -0.080 0.000 0.991 193 S CB -0.276 62.868 63.200 -0.094 0.000 0.823 193 S HN 0.417 nan 8.310 nan 0.000 0.469 194 Q N 0.585 120.247 119.800 -0.230 0.000 2.084 194 Q HA -0.082 4.257 4.340 -0.002 0.000 0.202 194 Q C 2.313 178.301 176.000 -0.019 0.000 0.978 194 Q CA 1.628 57.205 55.803 -0.377 0.000 0.844 194 Q CB -0.494 27.843 28.738 -0.670 0.000 0.898 194 Q HN 0.471 nan 8.270 nan 0.000 0.426 195 T N 1.200 115.756 114.554 0.002 0.000 2.746 195 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 195 T C 1.095 175.835 174.700 0.068 0.000 1.039 195 T CA 1.495 63.632 62.100 0.060 0.000 1.142 195 T CB -0.318 68.571 68.868 0.036 0.000 0.866 195 T HN 0.238 nan 8.240 nan 0.000 0.444 196 D N 0.638 121.063 120.400 0.041 0.000 2.123 196 D HA -0.088 4.550 4.640 -0.002 0.000 0.196 196 D C 2.323 178.671 176.300 0.080 0.000 0.992 196 D CA 0.972 55.002 54.000 0.051 0.000 0.833 196 D CB -0.272 40.546 40.800 0.030 0.000 0.954 196 D HN 0.146 nan 8.370 nan 0.000 0.455 197 R N 0.876 121.434 120.500 0.098 0.000 2.073 197 R HA -0.037 4.302 4.340 -0.002 0.000 0.234 197 R C 2.300 178.697 176.300 0.163 0.000 1.134 197 R CA 1.094 57.282 56.100 0.147 0.000 0.952 197 R CB -0.882 29.557 30.300 0.231 0.000 0.850 197 R HN 0.206 nan 8.270 nan 0.000 0.433 198 L N 0.214 121.557 121.223 0.200 0.000 2.083 198 L HA -0.127 4.212 4.340 -0.002 0.000 0.209 198 L C 2.326 179.259 176.870 0.104 0.000 1.083 198 L CA 1.777 56.704 54.840 0.145 0.000 0.752 198 L CB -0.543 41.612 42.059 0.161 0.000 0.899 198 L HN 0.329 nan 8.230 nan 0.000 0.433 199 E N -0.258 120.002 120.200 0.100 0.000 2.153 199 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 199 E C 2.292 178.955 176.600 0.105 0.000 0.988 199 E CA 1.042 57.495 56.400 0.088 0.000 0.811 199 E CB -0.057 29.687 29.700 0.075 0.000 0.746 199 E HN 0.273 nan 8.360 nan 0.000 0.466 200 V N 1.313 121.299 119.914 0.120 0.000 2.332 200 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 200 V C 2.077 178.265 176.094 0.156 0.000 1.055 200 V CA 1.529 63.927 62.300 0.163 0.000 1.038 200 V CB -0.303 31.589 31.823 0.114 0.000 0.651 200 V HN 0.294 nan 8.190 nan 0.000 0.450 201 L N -1.008 120.276 121.223 0.101 0.000 2.558 201 L HA 0.177 4.515 4.340 -0.002 0.000 0.225 201 L C 0.732 177.649 176.870 0.079 0.000 1.128 201 L CA 0.141 55.026 54.840 0.076 0.000 0.868 201 L CB -0.076 42.008 42.059 0.042 0.000 1.006 201 L HN 0.229 nan 8.230 nan 0.000 0.454 202 L N 0.782 122.058 121.223 0.087 0.000 2.349 202 L HA 0.178 4.517 4.340 -0.002 0.000 0.275 202 L C -0.213 176.714 176.870 0.094 0.000 1.115 202 L CA -0.122 54.765 54.840 0.079 0.000 0.820 202 L CB 0.769 42.872 42.059 0.074 0.000 1.135 202 L HN 0.126 nan 8.230 nan 0.000 0.445 203 N N 3.453 122.211 118.700 0.097 0.000 2.443 203 N HA 0.366 5.105 4.740 -0.002 0.000 0.293 203 N C -1.793 173.789 175.510 0.121 0.000 1.159 203 N CA -1.777 51.349 53.050 0.127 0.000 0.904 203 N CB 1.346 39.913 38.487 0.135 0.000 1.214 203 N HN 0.187 nan 8.380 nan 0.000 0.513 204 P HA -0.128 nan 4.420 nan 0.000 0.216 204 P C 0.373 177.721 177.300 0.079 0.000 1.153 204 P CA 1.673 64.842 63.100 0.115 0.000 0.858 204 P CB 0.347 32.121 31.700 0.123 0.000 0.789 205 K N -1.095 119.355 120.400 0.083 0.000 2.525 205 K HA 0.013 4.331 4.320 -0.002 0.000 0.192 205 K C 0.205 176.837 176.600 0.053 0.000 1.029 205 K CA 0.120 56.443 56.287 0.060 0.000 1.029 205 K CB -0.309 32.229 32.500 0.063 0.000 0.814 205 K HN 0.233 nan 8.250 nan 0.000 0.503 206 D N 2.087 122.523 120.400 0.059 0.000 2.423 206 D HA 0.042 4.681 4.640 -0.002 0.000 0.238 206 D C 0.219 176.543 176.300 0.039 0.000 1.142 206 D CA 0.767 54.795 54.000 0.048 0.000 0.884 206 D CB 0.800 41.631 40.800 0.051 0.000 1.199 206 D HN 0.094 nan 8.370 nan 0.000 0.438 215 P HA 0.102 nan 4.420 nan 0.000 0.274 215 P C 0.579 177.936 177.300 0.096 0.000 1.231 215 P CA -0.550 62.595 63.100 0.075 0.000 0.790 215 P CB 0.592 32.325 31.700 0.055 0.000 0.951 216 F N 3.352 123.306 119.950 0.007 0.000 2.091 216 F HA -0.247 4.278 4.527 -0.003 0.000 0.299 216 F C 2.423 178.227 175.800 0.006 0.000 1.103 216 F CA 2.154 60.158 58.000 0.007 0.000 1.228 216 F CB -0.312 38.692 39.000 0.007 0.000 0.984 216 F HN 0.378 nan 8.300 nan 0.000 0.477 217 R N 0.254 120.651 120.500 -0.171 0.000 2.096 217 R HA -0.156 4.182 4.340 -0.002 0.000 0.235 217 R C 1.867 178.016 176.300 -0.252 0.000 1.127 217 R CA 1.954 57.876 56.100 -0.296 0.000 0.968 217 R CB -1.084 29.181 30.300 -0.059 0.000 0.861 217 R HN 0.410 nan 8.270 nan 0.000 0.440 218 E N 1.158 121.271 120.200 -0.144 0.000 2.072 218 E HA -0.060 4.288 4.350 -0.002 0.000 0.190 218 E C 2.194 178.721 176.600 -0.121 0.000 0.982 218 E CA 1.056 57.395 56.400 -0.103 0.000 0.803 218 E CB -0.088 29.582 29.700 -0.049 0.000 0.755 218 E HN 0.292 nan 8.360 nan 0.000 0.453 219 L N 1.128 122.274 121.223 -0.129 0.000 2.042 219 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 219 L C 2.681 179.446 176.870 -0.174 0.000 1.076 219 L CA 1.370 56.145 54.840 -0.110 0.000 0.749 219 L CB -0.376 41.652 42.059 -0.053 0.000 0.893 219 L HN 0.194 nan 8.230 nan 0.000 0.432 220 E N -0.422 119.560 120.200 -0.363 0.000 2.051 220 E HA -0.253 4.095 4.350 -0.002 0.000 0.192 220 E C 2.357 178.830 176.600 -0.211 0.000 0.991 220 E CA 1.467 57.642 56.400 -0.376 0.000 0.799 220 E CB 0.018 29.279 29.700 -0.732 0.000 0.748 220 E HN 0.316 nan 8.360 nan 0.000 0.449 221 S N 0.275 115.859 115.700 -0.193 0.000 2.368 221 S HA -0.234 4.234 4.470 -0.002 0.000 0.225 221 S C 1.905 176.459 174.600 -0.078 0.000 1.030 221 S CA 1.754 59.885 58.200 -0.115 0.000 0.999 221 S CB -0.299 62.844 63.200 -0.096 0.000 0.844 221 S HN 0.317 nan 8.310 nan 0.000 0.459 222 E N 1.149 121.305 120.200 -0.073 0.000 2.058 222 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 222 E C 1.975 178.555 176.600 -0.033 0.000 0.997 222 E CA 1.622 57.996 56.400 -0.043 0.000 0.801 222 E CB -0.651 29.028 29.700 -0.035 0.000 0.746 222 E HN 0.609 nan 8.360 nan 0.000 0.450 223 L N -0.061 121.139 121.223 -0.039 0.000 2.056 223 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 223 L C 2.628 179.487 176.870 -0.018 0.000 1.078 223 L CA 0.862 55.691 54.840 -0.018 0.000 0.749 223 L CB -0.425 41.627 42.059 -0.011 0.000 0.901 223 L HN 0.218 nan 8.230 nan 0.000 0.433 224 L N -0.983 120.217 121.223 -0.038 0.000 2.012 224 L HA -0.278 4.061 4.340 -0.002 0.000 0.210 224 L C 2.863 179.718 176.870 -0.025 0.000 1.073 224 L CA 1.547 56.366 54.840 -0.035 0.000 0.748 224 L CB -0.573 41.456 42.059 -0.049 0.000 0.891 224 L HN 0.258 nan 8.230 nan 0.000 0.431 225 S N -0.388 115.297 115.700 -0.025 0.000 2.356 225 S HA -0.186 4.282 4.470 -0.002 0.000 0.223 225 S C 2.129 176.726 174.600 -0.005 0.000 1.032 225 S CA 1.209 59.399 58.200 -0.016 0.000 1.005 225 S CB -0.086 63.104 63.200 -0.017 0.000 0.867 225 S HN 0.300 nan 8.310 nan 0.000 0.449 226 R N 0.292 120.792 120.500 -0.000 0.000 2.083 226 R HA -0.005 4.333 4.340 -0.002 0.000 0.237 226 R C 2.619 178.930 176.300 0.019 0.000 1.137 226 R CA 1.405 57.512 56.100 0.013 0.000 0.951 226 R CB -0.295 30.016 30.300 0.018 0.000 0.851 226 R HN 0.311 nan 8.270 nan 0.000 0.434 227 R N 1.039 121.548 120.500 0.015 0.000 2.090 227 R HA -0.041 4.297 4.340 -0.002 0.000 0.228 227 R C 2.060 178.365 176.300 0.007 0.000 1.110 227 R CA 1.139 57.251 56.100 0.020 0.000 0.973 227 R CB -0.281 30.030 30.300 0.017 0.000 0.869 227 R HN 0.286 nan 8.270 nan 0.000 0.440 228 K N 0.900 121.296 120.400 -0.006 0.000 2.057 228 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 228 K C 2.114 178.713 176.600 -0.001 0.000 1.049 228 K CA 1.402 57.680 56.287 -0.016 0.000 0.931 228 K CB -0.060 32.427 32.500 -0.021 0.000 0.714 228 K HN 0.111 nan 8.250 nan 0.000 0.440 229 K N 0.718 121.123 120.400 0.009 0.000 2.097 229 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 229 K C 1.680 178.300 176.600 0.032 0.000 1.049 229 K CA 1.553 57.852 56.287 0.020 0.000 0.933 229 K CB -0.049 32.463 32.500 0.020 0.000 0.717 229 K HN 0.116 nan 8.250 nan 0.000 0.442 230 D N 1.049 121.471 120.400 0.036 0.000 2.104 230 D HA -0.151 4.487 4.640 -0.002 0.000 0.194 230 D C 1.913 178.244 176.300 0.052 0.000 0.994 230 D CA 1.056 55.087 54.000 0.052 0.000 0.830 230 D CB -0.199 40.637 40.800 0.060 0.000 0.959 230 D HN 0.121 nan 8.370 nan 0.000 0.452 231 L N 0.349 121.589 121.223 0.029 0.000 2.056 231 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 231 L C 2.536 179.423 176.870 0.028 0.000 1.078 231 L CA 1.063 55.904 54.840 0.003 0.000 0.749 231 L CB -0.366 41.656 42.059 -0.061 0.000 0.901 231 L HN 0.016 nan 8.230 nan 0.000 0.433 232 Q N -0.574 119.249 119.800 0.039 0.000 2.096 232 Q HA -0.299 4.040 4.340 -0.002 0.000 0.204 232 Q C 2.200 178.263 176.000 0.106 0.000 0.982 232 Q CA 1.811 57.666 55.803 0.088 0.000 0.850 232 Q CB -0.119 28.654 28.738 0.058 0.000 0.901 232 Q HN 0.338 nan 8.270 nan 0.000 0.422 233 Q N 0.859 120.705 119.800 0.076 0.000 2.050 233 Q HA -0.131 4.207 4.340 -0.002 0.000 0.202 233 Q C 1.750 177.802 176.000 0.086 0.000 0.980 233 Q CA 1.482 57.327 55.803 0.070 0.000 0.840 233 Q CB -0.182 28.594 28.738 0.062 0.000 0.898 233 Q HN 0.423 nan 8.270 nan 0.000 0.424 234 I N -0.402 120.230 120.570 0.103 0.000 2.163 234 I HA -0.288 3.880 4.170 -0.002 0.000 0.243 234 I C 1.979 178.186 176.117 0.149 0.000 1.085 234 I CA 1.382 62.757 61.300 0.126 0.000 1.347 234 I CB -0.397 37.691 38.000 0.146 0.000 1.044 234 I HN 0.288 nan 8.210 nan 0.000 0.408 235 Y N 1.506 121.796 120.300 -0.016 0.000 2.242 235 Y HA -0.204 4.344 4.550 -0.003 0.000 0.291 235 Y C 2.438 178.331 175.900 -0.012 0.000 1.137 235 Y CA 1.060 59.139 58.100 -0.034 0.000 1.181 235 Y CB -0.490 37.934 38.460 -0.061 0.000 0.989 235 Y HN 0.123 nan 8.280 nan 0.000 0.527 236 A N -0.506 122.313 122.820 -0.001 0.000 1.968 236 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 236 A C 1.944 179.488 177.584 -0.066 0.000 1.169 236 A CA 1.645 53.629 52.037 -0.088 0.000 0.638 236 A CB -0.193 18.796 19.000 -0.018 0.000 0.812 236 A HN 0.437 nan 8.150 nan 0.000 0.446 237 E N -1.177 119.018 120.200 -0.008 0.000 2.343 237 E HA 0.043 4.392 4.350 -0.002 0.000 0.223 237 E C 1.819 178.433 176.600 0.022 0.000 0.977 237 E CA 0.684 57.089 56.400 0.008 0.000 1.027 237 E CB -0.726 28.992 29.700 0.031 0.000 1.769 237 E HN 0.614 nan 8.360 nan 0.000 0.531 238 E N 0.664 120.898 120.200 0.058 0.000 2.086 238 E HA -0.031 4.317 4.350 -0.002 0.000 0.190 238 E C 0.161 176.813 176.600 0.088 0.000 0.975 238 E CA 0.436 56.880 56.400 0.074 0.000 0.813 238 E CB 0.271 30.032 29.700 0.101 0.000 0.768 238 E HN 0.147 nan 8.360 nan 0.000 0.457 239 R N 0.201 120.771 120.500 0.116 0.000 3.989 239 R HA -0.158 4.181 4.340 -0.002 0.000 0.377 239 R C -0.865 175.541 176.300 0.177 0.000 1.158 239 R CA 1.072 57.259 56.100 0.145 0.000 1.035 239 R CB -1.703 28.656 30.300 0.098 0.000 1.557 239 R HN 0.342 nan 8.270 nan 0.000 0.551 240 E N 0.774 121.079 120.200 0.174 0.000 2.231 240 E HA 0.179 4.528 4.350 -0.002 0.000 0.277 240 E C -0.332 176.368 176.600 0.167 0.000 0.999 240 E CA -0.744 55.757 56.400 0.169 0.000 0.827 240 E CB 1.074 30.861 29.700 0.146 0.000 1.101 240 E HN 0.079 nan 8.360 nan 0.000 0.393 241 N N 1.505 120.282 118.700 0.128 0.000 2.497 241 N HA -0.026 4.713 4.740 -0.002 0.000 0.271 241 N C 0.275 175.824 175.510 0.065 0.000 1.142 241 N CA 0.095 53.120 53.050 -0.042 0.000 0.965 241 N CB 0.410 38.892 38.487 -0.008 0.000 1.077 241 N HN 0.400 nan 8.380 nan 0.000 0.462 242 Y N 2.231 122.447 120.300 -0.139 0.000 2.151 242 Y HA -0.198 4.350 4.550 -0.002 0.000 0.284 242 Y C 1.792 177.690 175.900 -0.003 0.000 1.166 242 Y CA 1.060 59.123 58.100 -0.060 0.000 1.163 242 Y CB -0.528 37.869 38.460 -0.105 0.000 0.974 242 Y HN 0.597 nan 8.280 nan 0.000 0.511 243 L N -1.220 120.095 121.223 0.153 0.000 2.056 243 L HA -0.129 4.209 4.340 -0.002 0.000 0.207 243 L C 2.578 179.508 176.870 0.100 0.000 1.078 243 L CA 1.257 56.164 54.840 0.113 0.000 0.749 243 L CB -0.906 41.201 42.059 0.079 0.000 0.901 243 L HN 0.274 nan 8.230 nan 0.000 0.433 244 G N -0.443 108.411 108.800 0.090 0.000 2.421 244 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.216 244 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.216 244 G C 1.651 176.612 174.900 0.102 0.000 1.171 244 G CA 0.755 45.910 45.100 0.091 0.000 0.775 244 G HN 0.247 nan 8.290 nan 0.000 0.543 245 K N -0.372 120.098 120.400 0.116 0.000 2.026 245 K HA -0.024 4.295 4.320 -0.002 0.000 0.208 245 K C 2.438 179.096 176.600 0.097 0.000 1.048 245 K CA 1.072 57.426 56.287 0.112 0.000 0.929 245 K CB -0.278 32.303 32.500 0.135 0.000 0.713 245 K HN 0.222 nan 8.250 nan 0.000 0.439 246 L N 2.190 123.469 121.223 0.093 0.000 2.012 246 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 246 L C 2.264 179.200 176.870 0.110 0.000 1.073 246 L CA 2.044 56.930 54.840 0.076 0.000 0.748 246 L CB -0.687 41.412 42.059 0.067 0.000 0.891 246 L HN 0.334 nan 8.230 nan 0.000 0.431 247 E N -0.651 119.619 120.200 0.118 0.000 2.085 247 E HA -0.283 4.065 4.350 -0.002 0.000 0.194 247 E C 2.293 178.984 176.600 0.152 0.000 0.994 247 E CA 1.477 57.959 56.400 0.137 0.000 0.801 247 E CB -0.113 29.657 29.700 0.116 0.000 0.743 247 E HN 0.516 nan 8.360 nan 0.000 0.453 248 R N 0.170 120.747 120.500 0.128 0.000 2.092 248 R HA -0.115 4.223 4.340 -0.002 0.000 0.231 248 R C 2.404 178.785 176.300 0.136 0.000 1.119 248 R CA 1.619 57.795 56.100 0.127 0.000 0.970 248 R CB -0.178 30.184 30.300 0.104 0.000 0.864 248 R HN 0.319 nan 8.270 nan 0.000 0.440 249 E N 0.606 120.883 120.200 0.128 0.000 2.072 249 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 249 E C 2.017 178.732 176.600 0.192 0.000 0.985 249 E CA 1.024 57.510 56.400 0.144 0.000 0.801 249 E CB -0.056 29.703 29.700 0.098 0.000 0.750 249 E HN 0.314 nan 8.360 nan 0.000 0.452 250 I N 0.909 121.600 120.570 0.201 0.000 2.252 250 I HA -0.239 3.929 4.170 -0.002 0.000 0.245 250 I C 2.370 178.610 176.117 0.204 0.000 1.102 250 I CA 1.028 62.482 61.300 0.257 0.000 1.385 250 I CB -0.377 37.791 38.000 0.281 0.000 1.064 250 I HN 0.104 nan 8.210 nan 0.000 0.414 251 T N 0.387 115.074 114.554 0.223 0.000 2.684 251 T HA -0.258 4.091 4.350 -0.002 0.000 0.267 251 T C 2.027 176.816 174.700 0.148 0.000 1.036 251 T CA 1.576 63.845 62.100 0.281 0.000 1.148 251 T CB -0.329 68.736 68.868 0.328 0.000 0.863 251 T HN 0.309 nan 8.240 nan 0.000 0.436 252 R N -0.235 120.338 120.500 0.123 0.000 2.091 252 R HA -0.098 4.240 4.340 -0.002 0.000 0.238 252 R C 2.256 178.527 176.300 -0.048 0.000 1.136 252 R CA 1.485 57.621 56.100 0.059 0.000 0.959 252 R CB -0.511 29.836 30.300 0.078 0.000 0.856 252 R HN 0.425 nan 8.270 nan 0.000 0.437 253 F N 0.290 120.092 119.950 -0.246 0.000 2.069 253 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 253 F C 1.562 176.956 175.800 -0.675 0.000 1.113 253 F CA 1.716 59.397 58.000 -0.532 0.000 1.214 253 F CB -0.315 38.295 39.000 -0.650 0.000 0.978 253 F HN -0.030 nan 8.300 nan 0.000 0.474 254 F N -0.463 119.221 119.950 -0.444 0.000 2.234 254 F HA -0.099 4.427 4.527 -0.002 0.000 0.296 254 F C 2.310 177.902 175.800 -0.347 0.000 1.089 254 F CA 1.180 58.732 58.000 -0.748 0.000 1.343 254 F CB -1.072 36.992 39.000 -1.561 0.000 1.040 254 F HN -0.231 nan 8.300 nan 0.000 0.498 255 V N 0.141 120.027 119.914 -0.048 0.000 2.287 255 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 255 V C 1.854 177.949 176.094 0.001 0.000 1.053 255 V CA 2.165 64.538 62.300 0.121 0.000 1.027 255 V CB -0.539 31.381 31.823 0.162 0.000 0.646 255 V HN 0.228 nan 8.190 nan 0.000 0.447 256 D N -0.173 120.148 120.400 -0.131 0.000 2.218 256 D HA -0.095 4.543 4.640 -0.002 0.000 0.204 256 D C 2.102 178.269 176.300 -0.222 0.000 0.976 256 D CA 0.926 54.817 54.000 -0.182 0.000 0.853 256 D CB -0.202 40.447 40.800 -0.250 0.000 0.939 256 D HN 0.418 nan 8.370 nan 0.000 0.481 257 R N -0.522 119.815 120.500 -0.271 0.000 2.388 257 R HA 0.288 4.626 4.340 -0.002 0.000 0.247 257 R C 0.888 177.209 176.300 0.035 0.000 0.931 257 R CA 0.404 56.393 56.100 -0.184 0.000 1.082 257 R CB 0.636 30.709 30.300 -0.377 0.000 1.135 257 R HN 0.087 nan 8.270 nan 0.000 0.525 258 G N 1.003 109.830 108.800 0.046 0.000 2.131 258 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.223 258 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.223 258 G C -0.144 174.731 174.900 -0.041 0.000 0.990 258 G CA -0.520 44.566 45.100 -0.024 0.000 0.671 258 G HN 0.241 nan 8.290 nan 0.000 0.521 259 F N -0.292 119.704 119.950 0.076 0.000 2.408 259 F HA 0.649 5.174 4.527 -0.002 0.000 0.344 259 F C 0.628 176.612 175.800 0.307 0.000 1.112 259 F CA -1.230 56.894 58.000 0.206 0.000 1.096 259 F CB 1.512 40.684 39.000 0.286 0.000 1.129 259 F HN 0.067 nan 8.300 nan 0.000 0.486 260 L N 3.752 125.181 121.223 0.344 0.000 2.360 260 L HA 0.174 4.512 4.340 -0.002 0.000 0.276 260 L C 0.256 177.136 176.870 0.017 0.000 1.121 260 L CA 0.036 54.980 54.840 0.173 0.000 0.845 260 L CB 0.564 42.653 42.059 0.051 0.000 1.143 260 L HN 0.596 nan 8.230 nan 0.000 0.452 261 E N 5.378 125.506 120.200 -0.119 0.000 2.257 261 E HA 0.186 4.534 4.350 -0.002 0.000 0.278 261 E C -0.977 175.319 176.600 -0.508 0.000 1.049 261 E CA -0.546 55.473 56.400 -0.634 0.000 0.876 261 E CB 0.514 30.042 29.700 -0.286 0.000 1.035 261 E HN 0.459 nan 8.360 nan 0.000 0.419 262 I N 4.611 124.786 120.570 -0.658 0.000 2.460 262 I HA 0.313 4.482 4.170 -0.002 0.000 0.298 262 I C -0.066 175.818 176.117 -0.388 0.000 0.989 262 I CA -0.808 60.161 61.300 -0.552 0.000 1.173 262 I CB 1.394 38.984 38.000 -0.684 0.000 1.338 262 I HN 0.424 nan 8.210 nan 0.000 0.456 263 K N 4.604 124.851 120.400 -0.255 0.000 2.572 263 K HA 0.361 4.679 4.320 -0.002 0.000 0.244 263 K C -0.385 176.187 176.600 -0.046 0.000 0.965 263 K CA -0.301 55.908 56.287 -0.130 0.000 0.943 263 K CB 1.964 34.417 32.500 -0.078 0.000 1.154 263 K HN 0.771 nan 8.250 nan 0.000 0.447 264 S N 1.738 117.427 115.700 -0.018 0.000 2.704 264 S HA 0.723 5.192 4.470 -0.002 0.000 0.305 264 S C -2.606 172.042 174.600 0.081 0.000 1.107 264 S CA -1.545 56.712 58.200 0.094 0.000 0.993 264 S CB 1.436 64.731 63.200 0.157 0.000 1.110 264 S HN 0.129 nan 8.310 nan 0.000 0.534 265 P HA 0.279 nan 4.420 nan 0.000 0.266 265 P C 0.134 177.486 177.300 0.086 0.000 1.195 265 P CA -0.178 62.975 63.100 0.089 0.000 0.768 265 P CB 0.279 32.044 31.700 0.110 0.000 0.838 266 I N 1.206 121.815 120.570 0.065 0.000 2.494 266 I HA -0.028 4.140 4.170 -0.002 0.000 0.250 266 I C 0.961 177.126 176.117 0.080 0.000 1.112 266 I CA 0.395 61.742 61.300 0.077 0.000 1.438 266 I CB -0.058 37.988 38.000 0.076 0.000 1.111 266 I HN 0.233 nan 8.210 nan 0.000 0.431 267 L N 3.908 125.163 121.223 0.053 0.000 2.325 267 L HA 0.384 4.723 4.340 -0.002 0.000 0.284 267 L C -0.230 176.762 176.870 0.204 0.000 1.089 267 L CA -0.030 54.858 54.840 0.080 0.000 0.836 267 L CB -0.109 41.932 42.059 -0.030 0.000 1.184 267 L HN 0.083 nan 8.230 nan 0.000 0.444 268 I N 3.013 123.719 120.570 0.228 0.000 2.846 268 I HA 0.705 4.873 4.170 -0.002 0.000 0.307 268 I C -2.515 173.505 176.117 -0.162 0.000 1.053 268 I CA -2.819 58.532 61.300 0.084 0.000 1.050 268 I CB 1.896 39.918 38.000 0.037 0.000 1.239 268 I HN 0.359 nan 8.210 nan 0.000 0.439 269 P HA 0.131 nan 4.420 nan 0.000 0.265 269 P C 0.733 177.747 177.300 -0.477 0.000 1.193 269 P CA -0.028 62.477 63.100 -0.992 0.000 0.765 269 P CB 0.723 31.831 31.700 -0.986 0.000 0.823 270 L N 2.454 123.465 121.223 -0.354 0.000 2.079 270 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 270 L C 2.167 179.012 176.870 -0.042 0.000 1.081 270 L CA 1.675 56.443 54.840 -0.120 0.000 0.752 270 L CB -0.440 41.565 42.059 -0.089 0.000 0.896 270 L HN 0.531 nan 8.230 nan 0.000 0.433 271 E N -0.705 119.446 120.200 -0.082 0.000 2.147 271 E HA -0.277 4.072 4.350 -0.002 0.000 0.199 271 E C 2.050 178.767 176.600 0.195 0.000 1.005 271 E CA 1.500 57.913 56.400 0.021 0.000 0.810 271 E CB -0.112 29.586 29.700 -0.002 0.000 0.736 271 E HN 0.485 nan 8.360 nan 0.000 0.460 272 Y N 0.207 120.527 120.300 0.033 0.000 2.274 272 Y HA -0.203 4.345 4.550 -0.003 0.000 0.290 272 Y C 2.209 178.249 175.900 0.233 0.000 1.145 272 Y CA 0.353 58.583 58.100 0.216 0.000 1.203 272 Y CB -0.379 38.239 38.460 0.264 0.000 0.984 272 Y HN 0.086 nan 8.280 nan 0.000 0.533 273 I N 0.247 120.990 120.570 0.288 0.000 2.142 273 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 273 I C 2.135 178.350 176.117 0.162 0.000 1.078 273 I CA 1.317 62.737 61.300 0.200 0.000 1.343 273 I CB -1.407 36.671 38.000 0.129 0.000 1.046 273 I HN 0.268 nan 8.210 nan 0.000 0.405 274 E N 0.508 120.775 120.200 0.111 0.000 2.085 274 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 274 E C 2.279 178.915 176.600 0.060 0.000 0.994 274 E CA 1.067 57.506 56.400 0.064 0.000 0.801 274 E CB -0.193 29.520 29.700 0.022 0.000 0.743 274 E HN 0.453 nan 8.360 nan 0.000 0.453 275 R N -0.074 120.460 120.500 0.058 0.000 2.235 275 R HA 0.036 4.375 4.340 -0.002 0.000 0.213 275 R C 1.694 178.120 176.300 0.209 0.000 1.059 275 R CA 0.553 56.615 56.100 -0.063 0.000 0.997 275 R CB 0.068 30.112 30.300 -0.427 0.000 0.884 275 R HN 0.142 nan 8.270 nan 0.000 0.462 276 M N -0.399 119.427 119.600 0.376 0.000 2.618 276 M HA 0.124 4.602 4.480 -0.002 0.000 0.240 276 M C 0.901 177.335 176.300 0.225 0.000 1.123 276 M CA 0.557 56.085 55.300 0.380 0.000 1.060 276 M CB -0.097 32.678 32.600 0.292 0.000 1.535 276 M HN 0.405 nan 8.290 nan 0.000 0.507 277 G N 1.666 110.558 108.800 0.154 0.000 2.160 277 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.251 277 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.251 277 G C 0.161 175.114 174.900 0.088 0.000 1.008 277 G CA -0.156 45.005 45.100 0.101 0.000 0.724 277 G HN 0.512 nan 8.290 nan 0.000 0.514 278 I N 1.969 122.597 120.570 0.097 0.000 2.278 278 I HA 0.247 4.416 4.170 -0.002 0.000 0.296 278 I C 0.025 176.177 176.117 0.058 0.000 1.121 278 I CA -0.593 60.755 61.300 0.080 0.000 1.267 278 I CB 0.320 38.376 38.000 0.094 0.000 1.447 278 I HN 0.012 nan 8.210 nan 0.000 0.509 285 S N 0.346 116.062 115.700 0.026 0.000 2.387 285 S HA -0.209 4.259 4.470 -0.002 0.000 0.230 285 S C 1.453 176.053 174.600 0.001 0.000 1.035 285 S CA 1.410 59.623 58.200 0.021 0.000 1.014 285 S CB -0.302 62.909 63.200 0.018 0.000 0.836 285 S HN 0.427 nan 8.310 nan 0.000 0.466 286 K N 0.773 121.165 120.400 -0.014 0.000 2.444 286 K HA 0.182 4.500 4.320 -0.002 0.000 0.193 286 K C 1.653 178.209 176.600 -0.073 0.000 1.024 286 K CA 0.268 56.532 56.287 -0.038 0.000 1.077 286 K CB 0.026 32.506 32.500 -0.034 0.000 0.833 286 K HN 0.547 nan 8.250 nan 0.000 0.517 287 Q N 0.459 120.224 119.800 -0.058 0.000 2.319 287 Q HA 0.127 4.465 4.340 -0.002 0.000 0.202 287 Q C -0.093 175.833 176.000 -0.123 0.000 0.896 287 Q CA 0.036 55.785 55.803 -0.090 0.000 0.942 287 Q CB 0.544 29.275 28.738 -0.013 0.000 1.083 287 Q HN 0.139 nan 8.270 nan 0.000 0.510 288 I N 1.098 121.621 120.570 -0.079 0.000 2.416 288 I HA 0.106 4.274 4.170 -0.002 0.000 0.288 288 I C -0.025 176.046 176.117 -0.077 0.000 1.051 288 I CA -0.452 60.845 61.300 -0.005 0.000 1.375 288 I CB -0.110 37.918 38.000 0.047 0.000 1.407 288 I HN -0.018 nan 8.210 nan 0.000 0.516 289 F N 6.041 126.042 119.950 0.084 0.000 2.439 289 F HA 0.288 4.813 4.527 -0.003 0.000 0.356 289 F C 1.185 177.005 175.800 0.033 0.000 1.161 289 F CA -0.288 57.743 58.000 0.051 0.000 1.151 289 F CB 0.112 39.132 39.000 0.034 0.000 1.222 289 F HN 0.309 nan 8.300 nan 0.000 0.558 290 R N 1.741 122.345 120.500 0.173 0.000 2.539 290 R HA 0.595 4.934 4.340 -0.002 0.000 0.275 290 R C -1.014 175.358 176.300 0.119 0.000 1.077 290 R CA -0.453 55.721 56.100 0.122 0.000 1.097 290 R CB 1.098 31.444 30.300 0.076 0.000 1.018 290 R HN 0.329 nan 8.270 nan 0.000 0.483 291 V N 3.925 123.904 119.914 0.109 0.000 2.525 291 V HA 0.176 4.294 4.120 -0.002 0.000 0.299 291 V C -0.331 175.824 176.094 0.101 0.000 1.034 291 V CA -0.790 61.559 62.300 0.081 0.000 0.863 291 V CB 1.521 33.376 31.823 0.054 0.000 0.999 291 V HN 0.897 nan 8.190 nan 0.000 0.423 292 D N 2.535 122.974 120.400 0.065 0.000 3.364 292 D HA -0.250 4.389 4.640 -0.002 0.000 0.237 292 D C 1.059 177.408 176.300 0.081 0.000 1.750 292 D CA 1.362 55.403 54.000 0.068 0.000 1.121 292 D CB -0.007 40.838 40.800 0.075 0.000 0.767 292 D HN 0.632 nan 8.370 nan 0.000 0.926 293 K N -0.011 120.440 120.400 0.086 0.000 2.284 293 K HA 0.125 4.444 4.320 -0.002 0.000 0.198 293 K C 1.099 177.731 176.600 0.052 0.000 1.048 293 K CA 0.553 56.876 56.287 0.059 0.000 0.987 293 K CB 0.160 32.687 32.500 0.045 0.000 0.800 293 K HN 0.220 nan 8.250 nan 0.000 0.486 294 N N -0.834 117.926 118.700 0.100 0.000 2.171 294 N HA 0.113 4.851 4.740 -0.002 0.000 0.212 294 N C -0.755 174.617 175.510 -0.230 0.000 1.184 294 N CA 0.230 53.260 53.050 -0.033 0.000 0.888 294 N CB 0.816 39.293 38.487 -0.016 0.000 1.038 294 N HN -0.070 nan 8.380 nan 0.000 0.517 295 F N 0.539 120.472 119.950 -0.029 0.000 2.611 295 F HA 0.569 5.094 4.527 -0.003 0.000 0.324 295 F C 0.323 176.117 175.800 -0.010 0.000 1.061 295 F CA -1.042 56.935 58.000 -0.038 0.000 0.954 295 F CB 1.683 40.654 39.000 -0.049 0.000 1.301 295 F HN -0.037 nan 8.300 nan 0.000 0.482 296 C N 0.027 119.440 119.300 0.189 0.000 3.288 296 C HA 0.754 5.213 4.460 -0.002 0.000 0.318 296 C C -1.145 173.926 174.990 0.134 0.000 1.356 296 C CA -1.530 57.575 59.018 0.143 0.000 1.359 296 C CB 0.689 28.500 27.740 0.118 0.000 1.688 296 C HN 0.756 nan 8.230 nan 0.000 0.467 297 L N 2.831 124.121 121.223 0.112 0.000 2.367 297 L HA 0.392 4.730 4.340 -0.002 0.000 0.275 297 L C 1.191 178.178 176.870 0.194 0.000 1.129 297 L CA -0.177 54.706 54.840 0.072 0.000 0.839 297 L CB 0.482 42.460 42.059 -0.136 0.000 1.133 297 L HN 0.893 nan 8.230 nan 0.000 0.453 298 R N 4.628 125.242 120.500 0.189 0.000 2.484 298 R HA 0.112 4.451 4.340 -0.002 0.000 0.293 298 R C -2.131 174.280 176.300 0.185 0.000 1.023 298 R CA -1.101 55.104 56.100 0.175 0.000 1.037 298 R CB 0.298 30.680 30.300 0.137 0.000 0.951 298 R HN 0.364 nan 8.270 nan 0.000 0.418 299 P HA -0.011 nan 4.420 nan 0.000 0.251 299 P C 0.002 177.392 177.300 0.150 0.000 1.223 299 P CA 0.750 63.964 63.100 0.191 0.000 0.796 299 P CB 0.317 32.141 31.700 0.207 0.000 1.068 300 M N -3.417 116.239 119.600 0.095 0.000 2.833 300 M HA 0.301 4.779 4.480 -0.002 0.000 0.270 300 M C -0.790 175.519 176.300 0.016 0.000 1.209 300 M CA -0.796 54.541 55.300 0.062 0.000 0.826 300 M CB 1.389 34.031 32.600 0.070 0.000 1.657 300 M HN -0.393 nan 8.290 nan 0.000 0.492 301 L N 0.774 121.980 121.223 -0.028 0.000 2.529 301 L HA 0.261 4.600 4.340 -0.002 0.000 0.223 301 L C 2.546 179.342 176.870 -0.124 0.000 1.113 301 L CA 0.887 55.691 54.840 -0.060 0.000 0.861 301 L CB -0.408 41.604 42.059 -0.079 0.000 1.012 301 L HN 1.018 nan 8.230 nan 0.000 0.461 302 A N 1.704 124.420 122.820 -0.172 0.000 1.873 302 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 302 A C -0.048 177.287 177.584 -0.415 0.000 1.193 302 A CA 1.901 53.732 52.037 -0.343 0.000 0.629 302 A CB -1.794 17.010 19.000 -0.327 0.000 0.826 302 A HN 0.268 nan 8.150 nan 0.000 0.447 303 P HA -0.150 nan 4.420 nan 0.000 0.215 303 P C 0.681 177.747 177.300 -0.390 0.000 1.157 303 P CA 1.463 64.188 63.100 -0.624 0.000 0.868 303 P CB -0.334 31.264 31.700 -0.171 0.000 0.788 304 N N -0.200 118.465 118.700 -0.059 0.000 2.166 304 N HA -0.073 4.666 4.740 -0.002 0.000 0.186 304 N C 1.932 177.491 175.510 0.081 0.000 1.019 304 N CA 0.919 54.027 53.050 0.098 0.000 0.856 304 N CB -1.025 37.573 38.487 0.185 0.000 0.993 304 N HN 0.216 nan 8.380 nan 0.000 0.426 305 L N -0.651 120.528 121.223 -0.073 0.000 2.141 305 L HA -0.127 4.211 4.340 -0.002 0.000 0.209 305 L C 1.979 178.759 176.870 -0.150 0.000 1.094 305 L CA 0.832 55.608 54.840 -0.107 0.000 0.763 305 L CB -0.442 41.474 42.059 -0.239 0.000 0.908 305 L HN 0.072 nan 8.230 nan 0.000 0.437 306 Y N 0.948 121.023 120.300 -0.376 0.000 2.128 306 Y HA -0.254 4.294 4.550 -0.002 0.000 0.284 306 Y C 2.653 178.463 175.900 -0.150 0.000 1.154 306 Y CA 1.385 59.239 58.100 -0.410 0.000 1.149 306 Y CB -0.480 37.459 38.460 -0.869 0.000 0.976 306 Y HN 0.259 nan 8.280 nan 0.000 0.505 307 N N -1.095 117.649 118.700 0.074 0.000 2.120 307 N HA -0.214 4.524 4.740 -0.002 0.000 0.188 307 N C 1.810 177.316 175.510 -0.006 0.000 1.024 307 N CA 1.490 54.579 53.050 0.065 0.000 0.852 307 N CB -0.915 37.598 38.487 0.043 0.000 1.003 307 N HN 0.360 nan 8.380 nan 0.000 0.424 308 Y N 1.532 121.832 120.300 0.000 0.000 2.145 308 Y HA -0.053 4.496 4.550 -0.002 0.000 0.286 308 Y C 2.382 178.277 175.900 -0.008 0.000 1.145 308 Y CA 0.964 59.059 58.100 -0.008 0.000 1.148 308 Y CB -0.473 37.967 38.460 -0.033 0.000 0.981 308 Y HN 0.000 nan 8.280 nan 0.000 0.507 309 L N -0.553 120.744 121.223 0.124 0.000 2.042 309 L HA -0.294 4.045 4.340 -0.002 0.000 0.210 309 L C 2.668 179.578 176.870 0.066 0.000 1.076 309 L CA 1.702 56.581 54.840 0.067 0.000 0.749 309 L CB -0.519 41.538 42.059 -0.005 0.000 0.893 309 L HN 0.158 nan 8.230 nan 0.000 0.432 310 R N 0.561 121.101 120.500 0.068 0.000 2.073 310 R HA -0.176 4.162 4.340 -0.002 0.000 0.234 310 R C 2.329 178.646 176.300 0.029 0.000 1.134 310 R CA 1.548 57.681 56.100 0.056 0.000 0.952 310 R CB 0.002 30.341 30.300 0.064 0.000 0.850 310 R HN 0.291 nan 8.270 nan 0.000 0.433 311 K N 0.246 120.648 120.400 0.003 0.000 2.025 311 K HA -0.079 4.239 4.320 -0.002 0.000 0.207 311 K C 2.122 178.730 176.600 0.013 0.000 1.049 311 K CA 1.263 57.537 56.287 -0.021 0.000 0.933 311 K CB -0.108 32.331 32.500 -0.102 0.000 0.714 311 K HN 0.202 nan 8.250 nan 0.000 0.438 312 L N 0.918 122.170 121.223 0.048 0.000 2.201 312 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 312 L C 1.907 178.806 176.870 0.050 0.000 1.105 312 L CA 0.843 55.724 54.840 0.069 0.000 0.775 312 L CB -0.334 41.793 42.059 0.114 0.000 0.913 312 L HN 0.191 nan 8.230 nan 0.000 0.440 313 D N 0.376 120.804 120.400 0.046 0.000 2.263 313 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 313 D C 2.163 178.481 176.300 0.031 0.000 0.971 313 D CA 0.955 54.979 54.000 0.040 0.000 0.867 313 D CB 0.189 41.016 40.800 0.045 0.000 0.929 313 D HN 0.165 nan 8.370 nan 0.000 0.492 314 R N -0.755 119.761 120.500 0.026 0.000 2.276 314 R HA 0.205 4.543 4.340 -0.002 0.000 0.203 314 R C 1.433 177.744 176.300 0.020 0.000 1.017 314 R CA 0.872 56.984 56.100 0.020 0.000 1.010 314 R CB 0.342 30.650 30.300 0.013 0.000 0.900 314 R HN 0.132 nan 8.270 nan 0.000 0.469 315 A N 0.164 122.999 122.820 0.024 0.000 2.009 315 A HA 0.294 4.613 4.320 -0.002 0.000 0.197 315 A C 0.648 178.246 177.584 0.023 0.000 1.471 315 A CA -0.192 51.859 52.037 0.024 0.000 0.973 315 A CB 0.577 19.594 19.000 0.028 0.000 1.020 315 A HN 0.002 nan 8.150 nan 0.000 0.476 316 L N 1.889 123.128 121.223 0.026 0.000 2.334 316 L HA 0.410 4.748 4.340 -0.002 0.000 0.275 316 L C -2.207 174.673 176.870 0.016 0.000 1.036 316 L CA -2.158 52.695 54.840 0.021 0.000 0.807 316 L CB 1.169 43.243 42.059 0.025 0.000 1.231 316 L HN 0.153 nan 8.230 nan 0.000 0.438 317 P HA 0.041 nan 4.420 nan 0.000 0.274 317 P C -1.022 176.280 177.300 0.003 0.000 1.231 317 P CA -0.375 62.728 63.100 0.005 0.000 0.790 317 P CB 0.815 32.514 31.700 -0.000 0.000 0.951 318 D N 2.038 122.442 120.400 0.006 0.000 2.389 318 D HA 0.166 4.804 4.640 -0.002 0.000 0.247 318 D C -1.887 174.410 176.300 -0.005 0.000 1.128 318 D CA -1.089 52.916 54.000 0.008 0.000 0.884 318 D CB 0.513 41.323 40.800 0.017 0.000 1.194 318 D HN 0.235 nan 8.370 nan 0.000 0.441 319 P HA 0.351 nan 4.420 nan 0.000 0.282 319 P C -0.343 176.939 177.300 -0.030 0.000 1.259 319 P CA -0.505 62.589 63.100 -0.010 0.000 0.826 319 P CB 1.174 32.864 31.700 -0.017 0.000 1.064 320 I N 1.913 122.479 120.570 -0.007 0.000 2.315 320 I HA 0.254 4.422 4.170 -0.002 0.000 0.291 320 I C 0.579 176.674 176.117 -0.036 0.000 1.006 320 I CA -0.385 60.908 61.300 -0.010 0.000 1.265 320 I CB 0.670 38.687 38.000 0.028 0.000 1.387 320 I HN 0.154 nan 8.210 nan 0.000 0.475 321 K N 8.405 128.741 120.400 -0.107 0.000 2.502 321 K HA 0.657 4.976 4.320 -0.002 0.000 0.254 321 K C -0.897 175.728 176.600 0.042 0.000 0.947 321 K CA -0.467 55.678 56.287 -0.238 0.000 0.834 321 K CB 2.307 34.286 32.500 -0.868 0.000 1.112 321 K HN 0.566 nan 8.250 nan 0.000 0.427 322 I N -0.335 120.418 120.570 0.306 0.000 3.095 322 I HA 0.760 4.928 4.170 -0.002 0.000 0.310 322 I C -1.254 175.133 176.117 0.449 0.000 1.196 322 I CA -1.230 60.253 61.300 0.306 0.000 0.985 322 I CB 1.915 39.949 38.000 0.057 0.000 1.250 322 I HN 0.587 nan 8.210 nan 0.000 0.446 323 F N 0.863 120.834 119.950 0.036 0.000 2.668 323 F HA 0.794 5.320 4.527 -0.002 0.000 0.309 323 F C -1.402 174.314 175.800 -0.141 0.000 1.117 323 F CA -0.562 57.372 58.000 -0.111 0.000 0.951 323 F CB 1.719 40.529 39.000 -0.317 0.000 1.323 323 F HN 0.807 nan 8.300 nan 0.000 0.451 324 E N 2.394 122.460 120.200 -0.223 0.000 2.340 324 E HA 0.693 5.042 4.350 -0.002 0.000 0.273 324 E C -1.956 174.605 176.600 -0.066 0.000 0.891 324 E CA -0.857 55.370 56.400 -0.288 0.000 0.757 324 E CB 2.582 32.148 29.700 -0.223 0.000 1.231 324 E HN 0.761 nan 8.360 nan 0.000 0.439 325 I N 3.088 123.627 120.570 -0.052 0.000 2.466 325 I HA 0.746 4.915 4.170 -0.002 0.000 0.289 325 I C 0.153 176.264 176.117 -0.009 0.000 1.026 325 I CA -0.500 60.819 61.300 0.031 0.000 1.078 325 I CB 1.960 40.031 38.000 0.118 0.000 1.249 325 I HN 0.685 nan 8.210 nan 0.000 0.429 326 G N 5.668 114.458 108.800 -0.017 0.000 2.349 326 G HA2 0.372 4.331 3.960 -0.002 0.000 0.294 326 G HA3 0.372 4.331 3.960 -0.002 0.000 0.294 326 G C -3.372 171.474 174.900 -0.091 0.000 1.380 326 G CA -0.876 44.204 45.100 -0.033 0.000 0.811 326 G HN 0.211 nan 8.290 nan 0.000 0.519 327 P HA 0.419 nan 4.420 nan 0.000 0.265 327 P C -0.375 176.732 177.300 -0.321 0.000 1.193 327 P CA -0.010 62.956 63.100 -0.224 0.000 0.765 327 P CB 0.674 32.362 31.700 -0.021 0.000 0.823 328 C N 3.218 122.053 119.300 -0.776 0.000 2.994 328 C HA 0.592 5.051 4.460 -0.002 0.000 0.304 328 C C -1.069 173.205 174.990 -1.193 0.000 1.273 328 C CA -0.317 58.225 59.018 -0.793 0.000 1.537 328 C CB 1.092 28.271 27.740 -0.935 0.000 2.001 328 C HN 0.493 nan 8.230 nan 0.000 0.471 329 Y N 0.875 121.057 120.300 -0.197 0.000 2.421 329 Y HA 0.690 5.238 4.550 -0.002 0.000 0.339 329 Y C 0.247 176.396 175.900 0.416 0.000 0.996 329 Y CA -0.612 57.578 58.100 0.150 0.000 1.046 329 Y CB 1.275 39.813 38.460 0.130 0.000 1.226 329 Y HN 0.465 nan 8.280 nan 0.000 0.445 330 R N 2.055 122.956 120.500 0.670 0.000 2.548 330 R HA 0.378 4.717 4.340 -0.002 0.000 0.280 330 R C -1.287 175.214 176.300 0.335 0.000 1.061 330 R CA -1.196 55.169 56.100 0.441 0.000 0.915 330 R CB 2.445 32.967 30.300 0.369 0.000 1.210 330 R HN 0.564 nan 8.270 nan 0.000 0.442 331 K N 2.612 122.963 120.400 -0.083 0.000 2.412 331 K HA 0.090 4.408 4.320 -0.002 0.000 0.284 331 K C -0.160 176.426 176.600 -0.023 0.000 1.046 331 K CA 0.229 56.416 56.287 -0.166 0.000 0.999 331 K CB 0.565 32.815 32.500 -0.417 0.000 0.941 331 K HN 0.343 nan 8.250 nan 0.000 0.474 332 E N 1.302 121.522 120.200 0.034 0.000 2.343 332 E HA 0.218 4.566 4.350 -0.002 0.000 0.270 332 E C -0.720 175.866 176.600 -0.024 0.000 0.895 332 E CA -0.655 55.730 56.400 -0.025 0.000 0.767 332 E CB 2.134 31.830 29.700 -0.007 0.000 1.248 332 E HN 0.386 nan 8.360 nan 0.000 0.440 333 S N 1.214 116.870 115.700 -0.073 0.000 2.585 333 S HA 0.075 4.544 4.470 -0.002 0.000 0.273 333 S C 0.009 174.600 174.600 -0.015 0.000 1.339 333 S CA -0.477 57.698 58.200 -0.041 0.000 1.028 333 S CB 0.407 63.572 63.200 -0.057 0.000 0.906 333 S HN 0.313 nan 8.310 nan 0.000 0.528 334 D N 1.187 121.595 120.400 0.014 0.000 2.525 334 D HA 0.385 5.024 4.640 -0.002 0.000 0.235 334 D C 0.345 176.671 176.300 0.042 0.000 1.137 334 D CA 1.023 55.045 54.000 0.037 0.000 0.868 334 D CB 0.753 41.575 40.800 0.036 0.000 1.180 334 D HN 0.693 nan 8.370 nan 0.000 0.465 335 G N 1.071 109.913 108.800 0.071 0.000 2.596 335 G HA2 0.114 4.072 3.960 -0.002 0.000 0.296 335 G HA3 0.114 4.072 3.960 -0.002 0.000 0.296 335 G C 0.220 175.174 174.900 0.091 0.000 1.513 335 G CA -0.629 44.528 45.100 0.095 0.000 0.851 335 G HN 0.272 nan 8.290 nan 0.000 0.548 336 K N -0.284 120.156 120.400 0.067 0.000 2.432 336 K HA 0.052 4.371 4.320 -0.002 0.000 0.196 336 K C 1.232 177.842 176.600 0.016 0.000 1.038 336 K CA 0.871 57.181 56.287 0.038 0.000 0.986 336 K CB 0.319 32.838 32.500 0.031 0.000 0.782 336 K HN 0.422 nan 8.250 nan 0.000 0.485 337 E N -0.634 119.570 120.200 0.007 0.000 2.526 337 E HA 0.079 4.427 4.350 -0.002 0.000 0.208 337 E C -0.361 176.051 176.600 -0.313 0.000 0.997 337 E CA 0.249 56.567 56.400 -0.136 0.000 0.961 337 E CB 0.510 30.095 29.700 -0.192 0.000 1.030 337 E HN 0.309 nan 8.360 nan 0.000 0.483 338 H N -0.352 118.691 119.070 -0.044 0.000 2.572 338 H HA 0.535 5.090 4.556 -0.002 0.000 0.359 338 H C -0.492 174.822 175.328 -0.023 0.000 1.134 338 H CA -0.436 55.567 56.048 -0.075 0.000 1.187 338 H CB 1.826 31.550 29.762 -0.063 0.000 1.597 338 H HN -0.162 nan 8.280 nan 0.000 0.524 339 L N 1.449 122.729 121.223 0.096 0.000 2.341 339 L HA 0.341 4.679 4.340 -0.002 0.000 0.267 339 L C 0.986 178.004 176.870 0.246 0.000 1.009 339 L CA -0.579 54.352 54.840 0.152 0.000 0.819 339 L CB 2.247 44.396 42.059 0.150 0.000 1.323 339 L HN 0.724 nan 8.230 nan 0.000 0.425 340 E N 0.325 120.687 120.200 0.270 0.000 2.216 340 E HA -0.088 4.261 4.350 -0.002 0.000 0.192 340 E C 0.065 176.882 176.600 0.361 0.000 0.988 340 E CA 0.626 57.261 56.400 0.390 0.000 0.834 340 E CB 0.479 30.441 29.700 0.435 0.000 0.772 340 E HN 0.459 nan 8.360 nan 0.000 0.479 341 E N 0.589 120.903 120.200 0.189 0.000 2.145 341 E HA 0.270 4.618 4.350 -0.002 0.000 0.262 341 E C -1.043 175.549 176.600 -0.013 0.000 0.883 341 E CA -0.506 55.811 56.400 -0.138 0.000 0.748 341 E CB 0.533 30.233 29.700 -0.001 0.000 1.140 341 E HN -0.060 nan 8.360 nan 0.000 0.417 342 F N 0.532 120.304 119.950 -0.296 0.000 2.764 342 F HA 0.728 5.253 4.527 -0.002 0.000 0.347 342 F C -0.964 174.745 175.800 -0.152 0.000 1.151 342 F CA -1.051 56.863 58.000 -0.145 0.000 1.021 342 F CB 1.424 40.387 39.000 -0.062 0.000 1.438 342 F HN 0.013 nan 8.300 nan 0.000 0.516 343 T N 3.110 117.711 114.554 0.078 0.000 2.840 343 T HA 0.496 4.845 4.350 -0.002 0.000 0.287 343 T C -0.654 174.126 174.700 0.134 0.000 0.991 343 T CA -0.535 61.561 62.100 -0.006 0.000 0.964 343 T CB 1.185 70.082 68.868 0.048 0.000 0.954 343 T HN 0.423 nan 8.240 nan 0.000 0.438 344 M N 3.281 122.906 119.600 0.042 0.000 2.363 344 M HA 0.508 4.986 4.480 -0.002 0.000 0.343 344 M C -0.592 175.767 176.300 0.097 0.000 1.165 344 M CA -1.280 54.097 55.300 0.129 0.000 1.046 344 M CB 1.451 34.098 32.600 0.079 0.000 1.648 344 M HN 0.544 nan 8.290 nan 0.000 0.452 345 L N 3.803 125.113 121.223 0.146 0.000 2.295 345 L HA 0.523 4.862 4.340 -0.002 0.000 0.285 345 L C -0.907 175.996 176.870 0.054 0.000 1.035 345 L CA 0.186 55.086 54.840 0.100 0.000 0.806 345 L CB 0.923 43.044 42.059 0.104 0.000 1.214 345 L HN 0.820 nan 8.230 nan 0.000 0.426 346 N N 4.144 122.826 118.700 -0.030 0.000 2.410 346 N HA 0.572 5.310 4.740 -0.002 0.000 0.287 346 N C -1.442 173.984 175.510 -0.140 0.000 1.044 346 N CA -0.714 52.256 53.050 -0.134 0.000 0.881 346 N CB 1.043 39.447 38.487 -0.137 0.000 1.405 346 N HN 0.551 nan 8.380 nan 0.000 0.490 347 F N 1.965 121.768 119.950 -0.244 0.000 2.507 347 F HA 0.875 5.400 4.527 -0.003 0.000 0.327 347 F C -0.328 175.467 175.800 -0.009 0.000 1.068 347 F CA -1.054 56.790 58.000 -0.261 0.000 0.965 347 F CB 0.697 39.180 39.000 -0.860 0.000 1.192 347 F HN 0.435 nan 8.300 nan 0.000 0.476 348 C N 1.173 120.694 119.300 0.367 0.000 3.285 348 C HA 0.770 5.229 4.460 -0.002 0.000 0.325 348 C C -1.257 173.991 174.990 0.430 0.000 1.304 348 C CA -0.723 58.492 59.018 0.328 0.000 1.319 348 C CB 1.226 28.996 27.740 0.050 0.000 1.640 348 C HN 1.213 nan 8.230 nan 0.000 0.477 349 Q N 1.488 121.508 119.800 0.367 0.000 2.372 349 Q HA 0.780 5.118 4.340 -0.002 0.000 0.273 349 Q C -1.488 174.652 176.000 0.234 0.000 1.078 349 Q CA -0.552 55.389 55.803 0.229 0.000 0.806 349 Q CB 2.109 30.971 28.738 0.206 0.000 1.332 349 Q HN 0.940 nan 8.270 nan 0.000 0.435 350 M N 3.595 123.289 119.600 0.156 0.000 2.326 350 M HA 0.654 5.133 4.480 -0.002 0.000 0.292 350 M C -0.461 175.909 176.300 0.117 0.000 1.081 350 M CA 0.345 55.754 55.300 0.182 0.000 0.919 350 M CB 1.766 34.453 32.600 0.144 0.000 1.634 350 M HN 0.905 nan 8.290 nan 0.000 0.451 351 G N 2.075 110.949 108.800 0.123 0.000 2.456 351 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.204 351 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.204 351 G C -1.047 173.892 174.900 0.065 0.000 1.193 351 G CA -0.333 44.816 45.100 0.081 0.000 1.220 351 G HN 0.765 nan 8.290 nan 0.000 0.565 352 S N 0.893 116.619 115.700 0.044 0.000 2.584 352 S HA 0.453 4.922 4.470 -0.002 0.000 0.270 352 S C 1.461 176.082 174.600 0.036 0.000 1.346 352 S CA 1.589 59.809 58.200 0.033 0.000 1.018 352 S CB 0.801 64.014 63.200 0.020 0.000 0.899 352 S HN 2.611 nan 8.310 nan 0.000 0.542 353 G N 0.272 109.091 108.800 0.032 0.000 2.153 353 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.252 353 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.252 353 G C 0.200 175.131 174.900 0.052 0.000 0.994 353 G CA 0.074 45.196 45.100 0.036 0.000 0.698 353 G HN 0.773 nan 8.290 nan 0.000 0.521 354 C N 2.731 122.061 119.300 0.051 0.000 2.700 354 C HA 0.596 5.055 4.460 -0.002 0.000 0.529 354 C C 1.323 176.323 174.990 0.016 0.000 1.093 354 C CA 0.048 59.098 59.018 0.054 0.000 1.320 354 C CB -1.956 25.823 27.740 0.065 0.000 1.478 354 C HN 0.743 nan 8.230 nan 0.000 0.598 355 T N -2.096 112.477 114.554 0.031 0.000 2.945 355 T HA 0.359 4.707 4.350 -0.002 0.000 0.286 355 T C 1.089 175.804 174.700 0.026 0.000 1.025 355 T CA -0.733 61.377 62.100 0.016 0.000 1.039 355 T CB 1.444 70.327 68.868 0.025 0.000 1.068 355 T HN 0.486 nan 8.240 nan 0.000 0.497 356 R N 0.398 120.904 120.500 0.011 0.000 2.091 356 R HA -0.159 4.180 4.340 -0.002 0.000 0.238 356 R C 2.224 178.557 176.300 0.055 0.000 1.136 356 R CA 2.008 58.122 56.100 0.024 0.000 0.959 356 R CB -0.324 29.982 30.300 0.011 0.000 0.856 356 R HN 0.949 nan 8.270 nan 0.000 0.437 357 E N 0.250 120.480 120.200 0.050 0.000 2.058 357 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 357 E C 1.775 178.424 176.600 0.082 0.000 0.997 357 E CA 1.597 58.034 56.400 0.062 0.000 0.801 357 E CB -0.219 29.510 29.700 0.047 0.000 0.746 357 E HN 0.284 nan 8.360 nan 0.000 0.450 358 N N 0.749 119.499 118.700 0.083 0.000 2.120 358 N HA -0.186 4.552 4.740 -0.002 0.000 0.188 358 N C 1.990 177.594 175.510 0.156 0.000 1.024 358 N CA 1.160 54.275 53.050 0.107 0.000 0.852 358 N CB -0.405 38.143 38.487 0.101 0.000 1.003 358 N HN 0.276 nan 8.380 nan 0.000 0.424 359 L N 1.652 122.974 121.223 0.165 0.000 2.017 359 L HA -0.043 4.295 4.340 -0.002 0.000 0.208 359 L C 2.010 179.017 176.870 0.227 0.000 1.073 359 L CA 1.764 56.743 54.840 0.231 0.000 0.745 359 L CB -0.892 41.270 42.059 0.171 0.000 0.894 359 L HN 0.206 nan 8.230 nan 0.000 0.432 360 E N -1.162 119.139 120.200 0.167 0.000 2.110 360 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 360 E C 2.243 178.945 176.600 0.169 0.000 0.988 360 E CA 1.286 57.788 56.400 0.169 0.000 0.804 360 E CB -0.196 29.590 29.700 0.142 0.000 0.745 360 E HN 0.575 nan 8.360 nan 0.000 0.458 361 S N 0.662 116.449 115.700 0.146 0.000 2.368 361 S HA -0.125 4.343 4.470 -0.002 0.000 0.224 361 S C 2.009 176.684 174.600 0.124 0.000 1.029 361 S CA 0.747 59.023 58.200 0.126 0.000 0.988 361 S CB -0.143 63.116 63.200 0.099 0.000 0.838 361 S HN 0.164 nan 8.310 nan 0.000 0.462 362 I N 1.103 121.756 120.570 0.138 0.000 2.179 362 I HA -0.152 4.017 4.170 -0.002 0.000 0.242 362 I C 2.231 178.404 176.117 0.093 0.000 1.088 362 I CA 1.255 62.608 61.300 0.089 0.000 1.357 362 I CB -0.389 37.640 38.000 0.048 0.000 1.051 362 I HN 0.313 nan 8.210 nan 0.000 0.409 363 I N 0.313 121.001 120.570 0.196 0.000 2.163 363 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 363 I C 2.554 178.628 176.117 -0.071 0.000 1.085 363 I CA 1.676 63.093 61.300 0.195 0.000 1.347 363 I CB -0.555 37.596 38.000 0.253 0.000 1.044 363 I HN 0.259 nan 8.210 nan 0.000 0.408 364 T N -0.055 114.498 114.554 -0.001 0.000 2.737 364 T HA -0.166 4.183 4.350 -0.002 0.000 0.265 364 T C 1.520 176.256 174.700 0.060 0.000 1.038 364 T CA 1.554 63.701 62.100 0.078 0.000 1.144 364 T CB -0.304 68.734 68.868 0.284 0.000 0.866 364 T HN 0.290 nan 8.240 nan 0.000 0.434 365 D N 0.639 121.090 120.400 0.086 0.000 2.123 365 D HA -0.060 4.578 4.640 -0.002 0.000 0.196 365 D C 1.696 177.999 176.300 0.004 0.000 0.992 365 D CA 0.700 54.769 54.000 0.115 0.000 0.833 365 D CB -0.467 40.446 40.800 0.190 0.000 0.954 365 D HN 0.295 nan 8.370 nan 0.000 0.455 366 F N 1.264 120.975 119.950 -0.397 0.000 2.102 366 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 366 F C 2.042 177.455 175.800 -0.644 0.000 1.105 366 F CA 1.195 58.578 58.000 -1.030 0.000 1.239 366 F CB -0.474 37.950 39.000 -0.961 0.000 0.991 366 F HN -0.103 nan 8.300 nan 0.000 0.474 367 L N -0.056 120.768 121.223 -0.665 0.000 2.179 367 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 367 L C 2.121 178.825 176.870 -0.278 0.000 1.096 367 L CA 0.770 55.230 54.840 -0.633 0.000 0.779 367 L CB -0.787 40.910 42.059 -0.602 0.000 0.922 367 L HN 0.129 nan 8.230 nan 0.000 0.443 368 N N -0.488 118.157 118.700 -0.091 0.000 2.244 368 N HA -0.214 4.525 4.740 -0.002 0.000 0.183 368 N C 1.769 177.237 175.510 -0.070 0.000 1.016 368 N CA 1.151 54.198 53.050 -0.006 0.000 0.866 368 N CB -0.333 38.201 38.487 0.078 0.000 0.980 368 N HN 0.403 nan 8.380 nan 0.000 0.430 369 H N 0.885 119.824 119.070 -0.219 0.000 2.321 369 H HA 0.091 4.645 4.556 -0.002 0.000 0.300 369 H C 1.901 177.063 175.328 -0.277 0.000 1.087 369 H CA 1.403 57.324 56.048 -0.212 0.000 1.319 369 H CB -0.246 29.370 29.762 -0.243 0.000 1.379 369 H HN 0.086 nan 8.280 nan 0.000 0.501 370 L N -0.793 120.159 121.223 -0.451 0.000 2.376 370 L HA 0.082 4.421 4.340 -0.002 0.000 0.219 370 L C 1.348 178.000 176.870 -0.363 0.000 1.133 370 L CA 0.612 55.165 54.840 -0.478 0.000 0.816 370 L CB -0.278 41.422 42.059 -0.598 0.000 0.933 370 L HN 0.675 nan 8.230 nan 0.000 0.449 371 G N 1.438 110.070 108.800 -0.279 0.000 2.248 371 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.263 371 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.263 371 G C -0.161 174.636 174.900 -0.171 0.000 1.082 371 G CA -0.210 44.774 45.100 -0.194 0.000 0.863 371 G HN 0.288 nan 8.290 nan 0.000 0.495 372 I N 0.315 120.800 120.570 -0.141 0.000 2.406 372 I HA 0.280 4.449 4.170 -0.002 0.000 0.290 372 I C -0.016 176.185 176.117 0.139 0.000 0.999 372 I CA -0.926 60.328 61.300 -0.076 0.000 1.124 372 I CB 1.613 39.509 38.000 -0.174 0.000 1.289 372 I HN 0.112 nan 8.210 nan 0.000 0.441 373 D N 6.458 126.973 120.400 0.193 0.000 2.382 373 D HA 0.444 5.083 4.640 -0.002 0.000 0.245 373 D C -0.959 175.562 176.300 0.369 0.000 1.120 373 D CA 0.563 54.687 54.000 0.207 0.000 0.890 373 D CB 0.630 41.491 40.800 0.102 0.000 1.201 373 D HN 0.282 nan 8.370 nan 0.000 0.433 374 F N -0.444 119.544 119.950 0.063 0.000 2.713 374 F HA 0.595 5.121 4.527 -0.002 0.000 0.311 374 F C -1.501 174.313 175.800 0.024 0.000 1.141 374 F CA -1.130 56.911 58.000 0.068 0.000 0.939 374 F CB 1.201 40.263 39.000 0.102 0.000 1.325 374 F HN 0.070 nan 8.300 nan 0.000 0.453 375 K N 2.302 122.766 120.400 0.106 0.000 2.427 375 K HA 0.617 4.935 4.320 -0.002 0.000 0.252 375 K C -1.465 175.274 176.600 0.231 0.000 0.931 375 K CA -0.747 55.559 56.287 0.033 0.000 0.793 375 K CB 2.907 35.387 32.500 -0.032 0.000 1.211 375 K HN 0.665 nan 8.250 nan 0.000 0.426 376 I N 3.169 123.878 120.570 0.233 0.000 2.315 376 I HA 0.196 4.365 4.170 -0.002 0.000 0.291 376 I C -0.411 175.766 176.117 0.100 0.000 1.006 376 I CA -0.942 60.479 61.300 0.202 0.000 1.265 376 I CB 1.350 39.489 38.000 0.232 0.000 1.387 376 I HN 0.132 nan 8.210 nan 0.000 0.475 377 V N 6.140 126.096 119.914 0.070 0.000 2.357 377 V HA 0.560 4.679 4.120 -0.002 0.000 0.284 377 V C 0.668 176.779 176.094 0.028 0.000 1.018 377 V CA -0.421 61.902 62.300 0.038 0.000 0.841 377 V CB 1.246 33.084 31.823 0.025 0.000 0.991 377 V HN 0.905 nan 8.190 nan 0.000 0.437 387 T N 1.079 115.606 114.554 -0.044 0.000 2.916 387 T HA 0.768 5.116 4.350 -0.002 0.000 0.298 387 T C -0.842 173.846 174.700 -0.019 0.000 1.031 387 T CA -0.481 61.599 62.100 -0.035 0.000 0.993 387 T CB 1.788 70.644 68.868 -0.021 0.000 1.045 387 T HN 0.075 nan 8.240 nan 0.000 0.454 388 L N 2.317 123.528 121.223 -0.020 0.000 2.445 388 L HA 0.623 4.962 4.340 -0.002 0.000 0.262 388 L C -1.078 175.779 176.870 -0.021 0.000 0.974 388 L CA -1.145 53.692 54.840 -0.005 0.000 0.822 388 L CB 2.404 44.471 42.059 0.015 0.000 1.339 388 L HN 0.467 nan 8.230 nan 0.000 0.409 389 D N 1.570 121.964 120.400 -0.010 0.000 2.248 389 D HA 0.470 5.109 4.640 -0.002 0.000 0.246 389 D C -0.764 175.539 176.300 0.005 0.000 1.027 389 D CA -0.299 53.684 54.000 -0.029 0.000 0.853 389 D CB 3.298 44.085 40.800 -0.021 0.000 1.243 389 D HN 0.051 nan 8.370 nan 0.000 0.462 390 V N 3.439 123.336 119.914 -0.028 0.000 2.328 390 V HA 0.305 4.424 4.120 -0.002 0.000 0.278 390 V C 0.092 176.230 176.094 0.075 0.000 1.021 390 V CA -0.537 61.798 62.300 0.058 0.000 0.838 390 V CB 0.953 32.776 31.823 0.001 0.000 0.999 390 V HN 0.400 nan 8.190 nan 0.000 0.447 391 M N 3.702 123.384 119.600 0.136 0.000 2.404 391 M HA 0.457 4.936 4.480 -0.002 0.000 0.338 391 M C -0.601 175.803 176.300 0.173 0.000 1.150 391 M CA -0.669 54.697 55.300 0.110 0.000 1.016 391 M CB 1.254 33.888 32.600 0.057 0.000 1.672 391 M HN 0.752 nan 8.290 nan 0.000 0.448 392 H N 0.973 120.077 119.070 0.057 0.000 2.718 392 H HA 0.518 5.073 4.556 -0.002 0.000 0.295 392 H C 0.827 176.162 175.328 0.012 0.000 1.051 392 H CA 1.055 57.130 56.048 0.044 0.000 1.260 392 H CB 0.449 30.233 29.762 0.038 0.000 1.403 392 H HN 0.931 nan 8.280 nan 0.000 0.488 393 G N 4.341 112.995 108.800 -0.242 0.000 2.660 393 G HA2 -0.406 3.552 3.960 -0.002 0.000 0.321 393 G HA3 -0.406 3.552 3.960 -0.002 0.000 0.321 393 G C 0.677 175.556 174.900 -0.035 0.000 1.246 393 G CA 0.694 45.713 45.100 -0.136 0.000 1.000 393 G HN 0.649 nan 8.290 nan 0.000 0.550 394 D N 0.501 120.897 120.400 -0.006 0.000 2.328 394 D HA 0.251 4.890 4.640 -0.002 0.000 0.221 394 D C 0.734 177.047 176.300 0.021 0.000 1.072 394 D CA 0.002 54.007 54.000 0.008 0.000 0.850 394 D CB 0.277 41.081 40.800 0.006 0.000 0.922 394 D HN 0.239 nan 8.370 nan 0.000 0.516 395 L N 1.567 122.817 121.223 0.046 0.000 2.276 395 L HA 0.190 4.529 4.340 -0.002 0.000 0.286 395 L C 0.201 177.090 176.870 0.031 0.000 1.061 395 L CA -0.506 54.355 54.840 0.035 0.000 0.807 395 L CB 1.093 43.187 42.059 0.059 0.000 1.177 395 L HN -0.181 nan 8.230 nan 0.000 0.429 396 E N 4.524 124.714 120.200 -0.016 0.000 2.217 396 E HA 0.095 4.443 4.350 -0.002 0.000 0.279 396 E C 0.300 176.865 176.600 -0.057 0.000 1.068 396 E CA -0.116 56.262 56.400 -0.036 0.000 0.882 396 E CB 0.624 30.289 29.700 -0.058 0.000 1.039 396 E HN 0.833 nan 8.360 nan 0.000 0.418 397 L N 3.045 124.245 121.223 -0.037 0.000 2.162 397 L HA 0.090 4.428 4.340 -0.002 0.000 0.205 397 L C 1.167 177.871 176.870 -0.277 0.000 1.086 397 L CA 0.300 55.120 54.840 -0.033 0.000 0.778 397 L CB 0.132 42.268 42.059 0.129 0.000 0.928 397 L HN 0.374 nan 8.230 nan 0.000 0.446 398 S N -1.573 113.863 115.700 -0.439 0.000 2.550 398 S HA 0.483 4.951 4.470 -0.002 0.000 0.270 398 S C -0.980 173.400 174.600 -0.367 0.000 1.145 398 S CA -0.568 57.216 58.200 -0.693 0.000 0.852 398 S CB 2.005 64.163 63.200 -1.736 0.000 1.119 398 S HN -0.041 nan 8.310 nan 0.000 0.465 399 S N 1.785 117.313 115.700 -0.287 0.000 2.451 399 S HA 0.866 5.335 4.470 -0.002 0.000 0.301 399 S C -0.416 174.080 174.600 -0.174 0.000 1.116 399 S CA -0.394 57.705 58.200 -0.169 0.000 1.093 399 S CB 1.329 64.471 63.200 -0.096 0.000 1.017 399 S HN 1.072 nan 8.310 nan 0.000 0.482 400 A N 2.715 125.466 122.820 -0.116 0.000 2.413 400 A HA 0.897 5.215 4.320 -0.002 0.000 0.307 400 A C -1.182 176.370 177.584 -0.053 0.000 1.087 400 A CA -0.663 51.321 52.037 -0.088 0.000 0.750 400 A CB 1.276 20.244 19.000 -0.054 0.000 1.296 400 A HN 0.618 nan 8.150 nan 0.000 0.423 401 V N 1.142 121.023 119.914 -0.054 0.000 2.760 401 V HA 0.454 4.572 4.120 -0.002 0.000 0.309 401 V C -0.730 175.174 176.094 -0.315 0.000 1.077 401 V CA -0.583 61.636 62.300 -0.134 0.000 0.910 401 V CB 1.974 33.770 31.823 -0.045 0.000 1.008 401 V HN 0.690 nan 8.190 nan 0.000 0.424 402 V N 3.810 123.519 119.914 -0.342 0.000 2.328 402 V HA 0.652 4.770 4.120 -0.002 0.000 0.278 402 V C 0.899 176.611 176.094 -0.636 0.000 1.021 402 V CA -0.000 62.044 62.300 -0.426 0.000 0.838 402 V CB 1.071 32.767 31.823 -0.212 0.000 0.999 402 V HN 0.994 nan 8.190 nan 0.000 0.447 403 G N 6.158 114.243 108.800 -1.192 0.000 2.543 403 G HA2 0.574 4.532 3.960 -0.002 0.000 0.290 403 G HA3 0.574 4.532 3.960 -0.002 0.000 0.290 403 G C -2.507 172.075 174.900 -0.530 0.000 1.310 403 G CA -1.147 43.244 45.100 -1.181 0.000 1.025 403 G HN 0.561 nan 8.290 nan 0.000 0.502 404 P HA 0.310 nan 4.420 nan 0.000 0.274 404 P C -0.260 177.057 177.300 0.028 0.000 1.237 404 P CA -0.015 63.068 63.100 -0.028 0.000 0.793 404 P CB 1.102 32.871 31.700 0.116 0.000 0.977 405 I N -2.927 117.790 120.570 0.245 0.000 3.002 405 I HA 0.509 4.678 4.170 -0.002 0.000 0.310 405 I C -1.921 174.323 176.117 0.212 0.000 1.087 405 I CA -3.089 58.333 61.300 0.204 0.000 1.017 405 I CB 2.321 40.478 38.000 0.262 0.000 1.226 405 I HN 0.044 nan 8.210 nan 0.000 0.443 406 P HA -0.118 nan 4.420 nan 0.000 0.223 406 P C 1.635 179.011 177.300 0.128 0.000 1.151 406 P CA 0.744 63.914 63.100 0.116 0.000 0.787 406 P CB 0.256 32.004 31.700 0.080 0.000 0.788 407 L N 0.919 122.246 121.223 0.174 0.000 2.127 407 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 407 L C 1.581 178.547 176.870 0.160 0.000 1.089 407 L CA 1.965 56.914 54.840 0.183 0.000 0.757 407 L CB -1.362 40.852 42.059 0.258 0.000 0.899 407 L HN -0.176 nan 8.230 nan 0.000 0.434 408 D N -0.461 120.067 120.400 0.212 0.000 2.149 408 D HA -0.274 4.364 4.640 -0.002 0.000 0.194 408 D C 2.238 178.576 176.300 0.063 0.000 1.001 408 D CA 1.403 55.502 54.000 0.165 0.000 0.849 408 D CB -0.225 40.769 40.800 0.322 0.000 0.939 408 D HN 0.381 nan 8.370 nan 0.000 0.449 409 R N 0.528 121.061 120.500 0.055 0.000 2.105 409 R HA -0.192 4.146 4.340 -0.002 0.000 0.239 409 R C 1.927 178.173 176.300 -0.088 0.000 1.135 409 R CA 1.393 57.494 56.100 0.001 0.000 0.967 409 R CB -0.001 30.302 30.300 0.005 0.000 0.861 409 R HN -0.027 nan 8.270 nan 0.000 0.442 410 E N -0.567 119.539 120.200 -0.156 0.000 2.268 410 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 410 E C 0.542 176.764 176.600 -0.630 0.000 0.995 410 E CA 1.236 57.401 56.400 -0.391 0.000 0.836 410 E CB -0.131 29.279 29.700 -0.485 0.000 0.763 410 E HN 0.444 nan 8.360 nan 0.000 0.491 411 W N -0.568 120.515 121.300 -0.362 0.000 3.239 411 W HA 0.415 5.073 4.660 -0.002 0.000 0.348 411 W C 1.051 177.437 176.519 -0.222 0.000 1.183 411 W CA 0.243 57.347 57.345 -0.400 0.000 1.819 411 W CB 0.487 29.444 29.460 -0.839 0.000 1.091 411 W HN 0.175 nan 8.180 nan 0.000 0.629 412 G N 1.336 110.124 108.800 -0.020 0.000 2.176 412 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.252 412 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.252 412 G C -0.222 174.711 174.900 0.055 0.000 1.024 412 G CA -0.309 44.795 45.100 0.006 0.000 0.755 412 G HN 0.094 nan 8.290 nan 0.000 0.507 413 I N 0.438 121.058 120.570 0.083 0.000 2.354 413 I HA 0.470 4.638 4.170 -0.002 0.000 0.292 413 I C -0.040 176.158 176.117 0.135 0.000 0.989 413 I CA -0.666 60.711 61.300 0.128 0.000 1.188 413 I CB 1.734 39.849 38.000 0.191 0.000 1.342 413 I HN 0.080 nan 8.210 nan 0.000 0.457 414 D N 5.203 125.680 120.400 0.128 0.000 2.865 414 D HA 0.244 4.883 4.640 -0.002 0.000 0.347 414 D C -0.246 176.131 176.300 0.128 0.000 1.498 414 D CA -0.006 54.067 54.000 0.121 0.000 0.787 414 D CB 0.518 41.365 40.800 0.078 0.000 1.190 414 D HN 0.395 nan 8.370 nan 0.000 0.445 415 K N 0.424 120.929 120.400 0.174 0.000 2.395 415 K HA 0.574 4.892 4.320 -0.002 0.000 0.247 415 K C -2.650 174.093 176.600 0.238 0.000 0.973 415 K CA -2.083 54.304 56.287 0.168 0.000 0.828 415 K CB 2.054 34.642 32.500 0.146 0.000 1.272 415 K HN -0.091 nan 8.250 nan 0.000 0.439 416 P HA 0.051 nan 4.420 nan 0.000 0.269 416 P C -1.076 176.373 177.300 0.247 0.000 1.215 416 P CA -0.110 63.065 63.100 0.125 0.000 0.780 416 P CB 0.338 32.070 31.700 0.055 0.000 0.898 417 W N 2.047 123.374 121.300 0.044 0.000 3.066 417 W HA 0.633 5.292 4.660 -0.003 0.000 0.330 417 W C -2.156 174.385 176.519 0.036 0.000 1.253 417 W CA -1.079 56.289 57.345 0.038 0.000 1.187 417 W CB 0.302 29.775 29.460 0.022 0.000 1.434 417 W HN 0.308 nan 8.180 nan 0.000 0.572 418 I N 0.453 121.216 120.570 0.321 0.000 2.769 418 I HA 1.041 5.209 4.170 -0.002 0.000 0.298 418 I C -0.284 176.085 176.117 0.420 0.000 1.128 418 I CA -1.076 60.325 61.300 0.169 0.000 1.031 418 I CB 2.255 40.334 38.000 0.132 0.000 1.235 418 I HN 0.748 nan 8.210 nan 0.000 0.423 419 G N 2.429 111.388 108.800 0.264 0.000 2.576 419 G HA2 0.827 4.785 3.960 -0.002 0.000 0.290 419 G HA3 0.827 4.785 3.960 -0.002 0.000 0.290 419 G C -2.150 172.603 174.900 -0.244 0.000 1.442 419 G CA -0.352 44.765 45.100 0.028 0.000 0.792 419 G HN 1.173 nan 8.290 nan 0.000 0.491 420 A N -1.093 121.299 122.820 -0.713 0.000 2.574 420 A HA 0.943 5.262 4.320 -0.002 0.000 0.297 420 A C -0.266 177.040 177.584 -0.463 0.000 1.062 420 A CA -0.016 51.698 52.037 -0.538 0.000 0.686 420 A CB 1.823 20.569 19.000 -0.424 0.000 1.285 420 A HN 2.108 nan 8.150 nan 0.000 0.403 421 G N 0.064 108.709 108.800 -0.259 0.000 2.530 421 G HA2 0.653 4.612 3.960 -0.002 0.000 0.316 421 G HA3 0.653 4.612 3.960 -0.002 0.000 0.316 421 G C -1.353 173.473 174.900 -0.124 0.000 1.298 421 G CA -0.377 44.660 45.100 -0.105 0.000 0.948 421 G HN 0.424 nan 8.290 nan 0.000 0.486 422 F N 0.823 120.781 119.950 0.015 0.000 2.520 422 F HA 0.575 5.101 4.527 -0.003 0.000 0.322 422 F C 0.835 176.696 175.800 0.102 0.000 1.103 422 F CA -0.723 57.326 58.000 0.080 0.000 0.926 422 F CB 2.745 41.850 39.000 0.176 0.000 1.154 422 F HN 0.608 nan 8.300 nan 0.000 0.453 423 G N 3.056 112.002 108.800 0.242 0.000 2.333 423 G HA2 0.385 4.343 3.960 -0.002 0.000 0.290 423 G HA3 0.385 4.343 3.960 -0.002 0.000 0.290 423 G C 0.453 175.479 174.900 0.210 0.000 1.150 423 G CA -0.305 44.923 45.100 0.213 0.000 0.895 423 G HN 0.634 nan 8.290 nan 0.000 0.444 424 L N 2.185 123.533 121.223 0.208 0.000 2.093 424 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 424 L C 2.668 179.614 176.870 0.126 0.000 1.085 424 L CA 1.519 56.456 54.840 0.161 0.000 0.755 424 L CB -0.304 41.843 42.059 0.147 0.000 0.904 424 L HN 0.550 nan 8.230 nan 0.000 0.435 425 E N -0.779 119.500 120.200 0.131 0.000 2.110 425 E HA -0.147 4.201 4.350 -0.002 0.000 0.193 425 E C 2.324 178.974 176.600 0.083 0.000 0.988 425 E CA 0.860 57.330 56.400 0.116 0.000 0.804 425 E CB -0.139 29.627 29.700 0.110 0.000 0.745 425 E HN 0.310 nan 8.360 nan 0.000 0.458 426 R N 0.164 120.692 120.500 0.046 0.000 2.081 426 R HA -0.073 4.266 4.340 -0.002 0.000 0.235 426 R C 2.386 178.680 176.300 -0.010 0.000 1.131 426 R CA 1.058 57.160 56.100 0.004 0.000 0.960 426 R CB -0.489 29.798 30.300 -0.022 0.000 0.856 426 R HN 0.207 nan 8.270 nan 0.000 0.436 427 L N 0.692 121.928 121.223 0.020 0.000 2.012 427 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 427 L C 2.473 179.282 176.870 -0.102 0.000 1.073 427 L CA 1.316 56.128 54.840 -0.047 0.000 0.748 427 L CB -0.499 41.545 42.059 -0.025 0.000 0.891 427 L HN 0.212 nan 8.230 nan 0.000 0.431 428 L N -0.183 121.033 121.223 -0.012 0.000 2.046 428 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 428 L C 2.735 179.572 176.870 -0.055 0.000 1.077 428 L CA 1.369 56.232 54.840 0.039 0.000 0.747 428 L CB -0.509 41.673 42.059 0.206 0.000 0.896 428 L HN 0.286 nan 8.230 nan 0.000 0.432 429 K N 0.120 120.536 120.400 0.027 0.000 2.032 429 K HA -0.187 4.131 4.320 -0.002 0.000 0.209 429 K C 1.973 178.466 176.600 -0.178 0.000 1.048 429 K CA 1.692 57.993 56.287 0.023 0.000 0.927 429 K CB -0.025 32.522 32.500 0.078 0.000 0.712 429 K HN 0.076 nan 8.250 nan 0.000 0.441 430 V N 1.518 121.289 119.914 -0.238 0.000 2.307 430 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 430 V C 2.448 178.302 176.094 -0.400 0.000 1.045 430 V CA 2.052 64.118 62.300 -0.391 0.000 1.024 430 V CB -0.459 30.985 31.823 -0.632 0.000 0.651 430 V HN 0.435 nan 8.190 nan 0.000 0.449 431 K N -0.704 119.437 120.400 -0.432 0.000 2.057 431 K HA -0.192 4.126 4.320 -0.002 0.000 0.207 431 K C 1.923 178.094 176.600 -0.715 0.000 1.049 431 K CA 1.606 57.555 56.287 -0.563 0.000 0.931 431 K CB -0.130 31.974 32.500 -0.660 0.000 0.714 431 K HN 0.552 nan 8.250 nan 0.000 0.440 432 H N -0.322 118.406 119.070 -0.571 0.000 2.551 432 H HA 0.026 4.580 4.556 -0.002 0.000 0.271 432 H C -0.147 174.815 175.328 -0.611 0.000 0.984 432 H CA 0.603 56.221 56.048 -0.717 0.000 1.164 432 H CB 0.398 29.411 29.762 -1.249 0.000 1.437 432 H HN 0.356 nan 8.280 nan 0.000 0.550 433 D N 0.270 120.457 120.400 -0.355 0.000 2.772 433 D HA -0.206 4.433 4.640 -0.002 0.000 0.233 433 D C -0.845 175.452 176.300 -0.004 0.000 1.143 433 D CA 0.174 54.088 54.000 -0.144 0.000 0.700 433 D CB -1.770 38.987 40.800 -0.071 0.000 1.076 433 D HN 0.046 nan 8.370 nan 0.000 0.430 434 F N 0.398 120.359 119.950 0.018 0.000 2.484 434 F HA 0.209 4.735 4.527 -0.002 0.000 0.360 434 F C 2.075 177.861 175.800 -0.023 0.000 1.101 434 F CA -0.338 57.655 58.000 -0.011 0.000 1.251 434 F CB 0.604 39.585 39.000 -0.032 0.000 1.132 434 F HN -0.115 nan 8.300 nan 0.000 0.570 435 K N 0.915 121.417 120.400 0.169 0.000 2.155 435 K HA -0.086 4.232 4.320 -0.002 0.000 0.203 435 K C 0.533 177.164 176.600 0.052 0.000 1.052 435 K CA 0.844 57.181 56.287 0.083 0.000 0.948 435 K CB 0.057 32.590 32.500 0.055 0.000 0.728 435 K HN 0.415 nan 8.250 nan 0.000 0.448 436 N N 0.432 119.144 118.700 0.020 0.000 2.295 436 N HA 0.101 4.840 4.740 -0.002 0.000 0.293 436 N C 0.101 175.586 175.510 -0.041 0.000 1.040 436 N CA -0.177 52.860 53.050 -0.022 0.000 0.840 436 N CB 1.765 40.215 38.487 -0.062 0.000 1.468 436 N HN -0.071 nan 8.380 nan 0.000 0.478 437 I N 3.295 123.862 120.570 -0.006 0.000 2.700 437 I HA -0.200 3.969 4.170 -0.002 0.000 0.261 437 I C 1.617 177.707 176.117 -0.044 0.000 1.219 437 I CA 1.179 62.484 61.300 0.009 0.000 1.463 437 I CB 0.233 38.234 38.000 0.002 0.000 1.092 437 I HN 0.533 nan 8.210 nan 0.000 0.452 438 K N 0.362 120.709 120.400 -0.089 0.000 2.211 438 K HA -0.174 4.145 4.320 -0.002 0.000 0.204 438 K C 1.996 178.431 176.600 -0.276 0.000 1.047 438 K CA 1.130 57.353 56.287 -0.107 0.000 0.935 438 K CB -0.135 32.328 32.500 -0.061 0.000 0.728 438 K HN 0.373 nan 8.250 nan 0.000 0.452 439 R N -0.141 120.019 120.500 -0.566 0.000 2.237 439 R HA -0.026 4.312 4.340 -0.002 0.000 0.219 439 R C 1.756 177.690 176.300 -0.610 0.000 1.080 439 R CA 1.050 56.585 56.100 -0.943 0.000 0.995 439 R CB 0.001 29.391 30.300 -1.516 0.000 0.875 439 R HN 0.147 nan 8.270 nan 0.000 0.462 440 A N 0.558 123.258 122.820 -0.199 0.000 2.348 440 A HA 0.386 4.705 4.320 -0.002 0.000 0.224 440 A C 0.839 178.459 177.584 0.060 0.000 1.227 440 A CA -0.005 52.089 52.037 0.094 0.000 0.885 440 A CB 0.308 19.473 19.000 0.276 0.000 0.933 440 A HN 0.231 nan 8.150 nan 0.000 0.506 441 A N 0.191 123.020 122.820 0.015 0.000 2.304 441 A HA 0.566 4.884 4.320 -0.002 0.000 0.271 441 A C 0.326 177.935 177.584 0.042 0.000 1.091 441 A CA -0.670 51.395 52.037 0.047 0.000 0.812 441 A CB 0.109 19.142 19.000 0.054 0.000 1.056 441 A HN 0.472 nan 8.150 nan 0.000 0.489 442 R N 0.607 121.136 120.500 0.049 0.000 2.485 442 R HA 0.251 4.590 4.340 -0.002 0.000 0.304 442 R C -0.102 176.232 176.300 0.058 0.000 0.934 442 R CA 0.820 56.949 56.100 0.048 0.000 1.102 442 R CB 0.057 30.386 30.300 0.049 0.000 0.906 442 R HN 0.637 nan 8.270 nan 0.000 0.407 443 S N 0.983 116.719 115.700 0.060 0.000 2.552 443 S HA 0.140 4.609 4.470 -0.002 0.000 0.272 443 S C -0.219 174.416 174.600 0.058 0.000 1.150 443 S CA -0.827 57.415 58.200 0.070 0.000 0.849 443 S CB 1.516 64.780 63.200 0.106 0.000 1.113 443 S HN 0.689 nan 8.310 nan 0.000 0.458 444 E N 1.105 121.327 120.200 0.036 0.000 2.472 444 E HA 0.171 4.519 4.350 -0.002 0.000 0.196 444 E C 0.720 177.297 176.600 -0.038 0.000 1.033 444 E CA 0.090 56.495 56.400 0.008 0.000 0.886 444 E CB 0.392 30.091 29.700 -0.002 0.000 0.944 444 E HN 0.412 nan 8.360 nan 0.000 0.492 445 S N -0.255 115.410 115.700 -0.057 0.000 2.497 445 S HA 0.140 4.609 4.470 -0.002 0.000 0.218 445 S C -0.372 173.902 174.600 -0.544 0.000 1.023 445 S CA 0.142 58.195 58.200 -0.246 0.000 0.913 445 S CB 0.352 63.439 63.200 -0.189 0.000 0.800 445 S HN 0.146 nan 8.310 nan 0.000 0.505 446 Y N -0.150 120.130 120.300 -0.032 0.000 2.457 446 Y HA 0.509 5.058 4.550 -0.002 0.000 0.343 446 Y C -1.094 174.786 175.900 -0.032 0.000 0.994 446 Y CA -1.352 56.710 58.100 -0.063 0.000 1.031 446 Y CB 1.276 39.645 38.460 -0.152 0.000 1.246 446 Y HN 0.087 nan 8.280 nan 0.000 0.449 447 Y N 3.839 124.141 120.300 0.003 0.000 2.338 447 Y HA 0.362 4.910 4.550 -0.003 0.000 0.328 447 Y C -0.132 175.676 175.900 -0.154 0.000 0.965 447 Y CA -1.275 56.782 58.100 -0.072 0.000 1.208 447 Y CB 0.707 39.114 38.460 -0.089 0.000 1.132 447 Y HN 0.772 nan 8.280 nan 0.000 0.469 448 N N 4.170 122.410 118.700 -0.766 0.000 2.727 448 N HA -0.208 4.530 4.740 -0.002 0.000 0.249 448 N C 0.937 176.241 175.510 -0.343 0.000 1.048 448 N CA 1.719 54.243 53.050 -0.876 0.000 0.714 448 N CB -1.248 36.457 38.487 -1.303 0.000 0.959 448 N HN 1.304 nan 8.380 nan 0.000 0.544 449 G N -1.781 106.863 108.800 -0.260 0.000 2.184 449 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.264 449 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.264 449 G C 0.130 175.000 174.900 -0.050 0.000 0.975 449 G CA 0.485 45.334 45.100 -0.418 0.000 0.642 449 G HN 0.523 nan 8.290 nan 0.000 0.536 450 I N 1.583 122.202 120.570 0.081 0.000 2.336 450 I HA 0.437 4.605 4.170 -0.002 0.000 0.292 450 I C 1.029 177.237 176.117 0.151 0.000 0.991 450 I CA -0.550 60.832 61.300 0.137 0.000 1.227 450 I CB 1.818 39.874 38.000 0.093 0.000 1.366 450 I HN 0.120 nan 8.210 nan 0.000 0.466 451 S N 3.268 119.022 115.700 0.089 0.000 2.546 451 S HA -0.018 4.451 4.470 -0.002 0.000 0.290 451 S C 1.311 175.815 174.600 -0.159 0.000 1.290 451 S CA 0.062 58.128 58.200 -0.222 0.000 1.069 451 S CB 0.348 63.451 63.200 -0.161 0.000 0.846 451 S HN 0.810 nan 8.310 nan 0.000 0.495 452 T N 1.647 116.064 114.554 -0.228 0.000 3.107 452 T HA 0.178 4.527 4.350 -0.002 0.000 0.249 452 T C 0.211 174.828 174.700 -0.138 0.000 1.096 452 T CA -0.047 61.968 62.100 -0.143 0.000 1.012 452 T CB -0.651 68.147 68.868 -0.118 0.000 0.977 452 T HN 0.641 nan 8.240 nan 0.000 0.527 453 N N 1.642 120.244 118.700 -0.163 0.000 3.083 453 N HA 0.495 5.234 4.740 -0.002 0.000 0.260 453 N C -0.746 174.715 175.510 -0.080 0.000 1.163 453 N CA -0.311 52.670 53.050 -0.116 0.000 1.060 453 N CB 0.474 38.886 38.487 -0.125 0.000 1.345 453 N HN 0.349 nan 8.380 nan 0.000 0.515 454 L N 0.000 121.181 121.223 -0.069 0.000 2.949 454 L HA 0.000 4.338 4.340 -0.002 0.000 0.249 454 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 454 L CB 0.000 42.025 42.059 -0.056 0.000 0.961 454 L HN 0.000 nan 8.230 nan 0.000 0.502