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 1i7i_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKXXX XXXXXXXXXE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 208 S N 2.325 118.020 115.700 -0.007 0.000 2.419 208 S HA -0.116 4.355 4.470 0.003 0.000 0.233 208 S C 1.693 176.291 174.600 -0.004 0.000 1.016 208 S CA 1.175 59.369 58.200 -0.009 0.000 0.974 208 S CB -0.141 63.051 63.200 -0.013 0.000 0.786 208 S HN 0.627 nan 8.310 nan 0.000 0.492 209 A N 2.122 124.942 122.820 -0.001 0.000 1.930 209 A HA -0.146 4.176 4.320 0.003 0.000 0.217 209 A C 1.842 179.431 177.584 0.008 0.000 1.175 209 A CA 1.469 53.508 52.037 0.004 0.000 0.627 209 A CB -0.520 18.482 19.000 0.003 0.000 0.815 209 A HN 0.337 nan 8.150 nan 0.000 0.443 210 D N -0.004 120.399 120.400 0.006 0.000 2.178 210 D HA -0.080 4.562 4.640 0.003 0.000 0.202 210 D C 1.889 178.199 176.300 0.015 0.000 0.974 210 D CA 0.941 54.946 54.000 0.009 0.000 0.841 210 D CB -0.177 40.626 40.800 0.005 0.000 0.953 210 D HN 0.460 nan 8.370 nan 0.000 0.478 211 L N 0.439 121.669 121.223 0.012 0.000 2.217 211 L HA -0.076 4.266 4.340 0.003 0.000 0.211 211 L C 2.460 179.345 176.870 0.025 0.000 1.107 211 L CA 0.624 55.473 54.840 0.016 0.000 0.783 211 L CB -0.073 41.986 42.059 0.000 0.000 0.919 211 L HN -0.130 nan 8.230 nan 0.000 0.442 212 R N 0.201 120.713 120.500 0.020 0.000 2.075 212 R HA 0.048 4.389 4.340 0.003 0.000 0.226 212 R C 2.349 178.678 176.300 0.048 0.000 1.114 212 R CA 1.256 57.371 56.100 0.025 0.000 0.972 212 R CB -0.953 29.356 30.300 0.014 0.000 0.869 212 R HN 0.278 nan 8.270 nan 0.000 0.437 213 A N 1.414 124.262 122.820 0.046 0.000 1.908 213 A HA -0.167 4.154 4.320 0.003 0.000 0.218 213 A C 2.162 179.805 177.584 0.097 0.000 1.181 213 A CA 1.372 53.446 52.037 0.061 0.000 0.627 213 A CB -0.565 18.457 19.000 0.037 0.000 0.818 213 A HN 0.221 nan 8.150 nan 0.000 0.445 214 L N -0.402 120.872 121.223 0.085 0.000 2.056 214 L HA 0.005 4.347 4.340 0.003 0.000 0.207 214 L C 2.637 179.609 176.870 0.171 0.000 1.078 214 L CA 2.116 57.029 54.840 0.122 0.000 0.749 214 L CB -0.827 41.282 42.059 0.082 0.000 0.901 214 L HN 0.332 nan 8.230 nan 0.000 0.433 215 A N -0.566 122.328 122.820 0.123 0.000 1.902 215 A HA -0.220 4.101 4.320 0.003 0.000 0.217 215 A C 2.335 180.015 177.584 0.160 0.000 1.181 215 A CA 1.921 54.031 52.037 0.123 0.000 0.623 215 A CB -0.486 18.553 19.000 0.065 0.000 0.818 215 A HN 0.507 nan 8.150 nan 0.000 0.443 216 K N -1.508 118.984 120.400 0.154 0.000 2.097 216 K HA -0.160 4.161 4.320 0.003 0.000 0.205 216 K C 2.063 178.792 176.600 0.216 0.000 1.050 216 K CA 1.494 57.893 56.287 0.186 0.000 0.938 216 K CB -0.320 32.265 32.500 0.142 0.000 0.718 216 K HN 0.755 nan 8.250 nan 0.000 0.442 217 H N 1.298 120.442 119.070 0.123 0.000 2.321 217 H HA -0.059 4.500 4.556 0.004 0.000 0.300 217 H C 1.809 177.226 175.328 0.148 0.000 1.087 217 H CA 1.597 57.709 56.048 0.106 0.000 1.319 217 H CB -0.192 29.612 29.762 0.070 0.000 1.379 217 H HN 0.029 nan 8.280 nan 0.000 0.501 218 L N -0.864 120.421 121.223 0.102 0.000 2.093 218 L HA -0.167 4.175 4.340 0.003 0.000 0.208 218 L C 2.234 179.280 176.870 0.292 0.000 1.085 218 L CA 1.254 56.192 54.840 0.163 0.000 0.755 218 L CB -0.548 41.676 42.059 0.275 0.000 0.904 218 L HN 0.340 nan 8.230 nan 0.000 0.435 219 Y N 1.202 121.567 120.300 0.110 0.000 2.163 219 Y HA -0.300 4.248 4.550 -0.003 0.000 0.288 219 Y C 2.287 178.276 175.900 0.148 0.000 1.136 219 Y CA 1.761 59.920 58.100 0.097 0.000 1.147 219 Y CB -0.442 38.044 38.460 0.043 0.000 0.987 219 Y HN 0.307 nan 8.280 nan 0.000 0.509 220 D N -0.964 119.444 120.400 0.012 0.000 2.104 220 D HA -0.239 4.403 4.640 0.003 0.000 0.194 220 D C 2.392 178.642 176.300 -0.083 0.000 0.994 220 D CA 2.051 55.992 54.000 -0.097 0.000 0.830 220 D CB -0.519 40.266 40.800 -0.025 0.000 0.959 220 D HN 0.305 nan 8.370 nan 0.000 0.452 221 S N -1.931 113.736 115.700 -0.055 0.000 2.402 221 S HA -0.205 4.266 4.470 0.003 0.000 0.229 221 S C 1.982 176.677 174.600 0.158 0.000 1.021 221 S CA 1.009 59.203 58.200 -0.010 0.000 0.974 221 S CB -0.770 62.355 63.200 -0.123 0.000 0.800 221 S HN 0.546 nan 8.310 nan 0.000 0.484 222 Y N 1.862 122.231 120.300 0.114 0.000 2.163 222 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 222 Y C 1.972 177.842 175.900 -0.049 0.000 1.136 222 Y CA 1.780 59.891 58.100 0.018 0.000 1.147 222 Y CB -0.308 38.167 38.460 0.024 0.000 0.987 222 Y HN 0.218 nan 8.280 nan 0.000 0.509 223 I N 1.085 121.682 120.570 0.045 0.000 2.194 223 I HA -0.323 3.849 4.170 0.003 0.000 0.246 223 I C 2.015 178.050 176.117 -0.136 0.000 1.093 223 I CA 1.790 63.037 61.300 -0.088 0.000 1.355 223 I CB -1.241 36.630 38.000 -0.216 0.000 1.046 223 I HN 0.356 nan 8.210 nan 0.000 0.413 224 K N 0.156 120.474 120.400 -0.137 0.000 2.288 224 K HA -0.005 4.317 4.320 0.003 0.000 0.201 224 K C 2.172 178.634 176.600 -0.231 0.000 1.048 224 K CA 0.997 57.197 56.287 -0.146 0.000 0.956 224 K CB -0.002 32.433 32.500 -0.108 0.000 0.746 224 K HN 0.170 nan 8.250 nan 0.000 0.461 225 S N 0.268 115.743 115.700 -0.376 0.000 2.439 225 S HA 0.099 4.571 4.470 0.003 0.000 0.224 225 S C 0.081 174.153 174.600 -0.880 0.000 1.029 225 S CA 0.439 58.240 58.200 -0.665 0.000 0.946 225 S CB 0.121 62.789 63.200 -0.887 0.000 0.797 225 S HN 0.071 nan 8.310 nan 0.000 0.504 226 F N 1.633 121.368 119.950 -0.359 0.000 2.347 226 F HA 0.418 4.946 4.527 0.001 0.000 0.366 226 F C -1.866 173.783 175.800 -0.251 0.000 1.107 226 F CA -2.659 55.119 58.000 -0.369 0.000 1.058 226 F CB 0.731 39.352 39.000 -0.631 0.000 1.236 226 F HN -0.071 nan 8.300 nan 0.000 0.456 227 P HA -0.197 nan 4.420 nan 0.000 0.216 227 P C 0.066 177.373 177.300 0.012 0.000 1.157 227 P CA 1.128 64.219 63.100 -0.015 0.000 0.880 227 P CB 0.298 31.994 31.700 -0.006 0.000 0.791 228 L N 0.307 121.545 121.223 0.026 0.000 2.277 228 L HA 0.325 4.666 4.340 0.003 0.000 0.284 228 L C 0.237 177.129 176.870 0.038 0.000 1.028 228 L CA -0.562 54.300 54.840 0.037 0.000 0.835 228 L CB 0.109 42.194 42.059 0.043 0.000 1.215 228 L HN -0.076 nan 8.230 nan 0.000 0.425 229 T N 0.426 115.023 114.554 0.072 0.000 2.816 229 T HA 0.224 4.575 4.350 0.003 0.000 0.282 229 T C 1.038 175.824 174.700 0.143 0.000 0.993 229 T CA -0.305 61.882 62.100 0.145 0.000 0.994 229 T CB 0.945 69.944 68.868 0.218 0.000 1.025 229 T HN 0.659 nan 8.240 nan 0.000 0.529 230 K N 0.179 120.691 120.400 0.186 0.000 2.097 230 K HA -0.053 4.269 4.320 0.003 0.000 0.205 230 K C 2.408 179.079 176.600 0.118 0.000 1.050 230 K CA 1.090 57.461 56.287 0.140 0.000 0.938 230 K CB -0.826 31.760 32.500 0.144 0.000 0.718 230 K HN 0.707 nan 8.250 nan 0.000 0.442 231 A N 1.937 124.837 122.820 0.134 0.000 1.865 231 A HA -0.250 4.072 4.320 0.003 0.000 0.217 231 A C 2.088 179.724 177.584 0.085 0.000 1.191 231 A CA 2.059 54.160 52.037 0.107 0.000 0.623 231 A CB -0.613 18.462 19.000 0.125 0.000 0.826 231 A HN 0.419 nan 8.150 nan 0.000 0.444 232 K N -0.503 119.950 120.400 0.088 0.000 2.057 232 K HA -0.063 4.259 4.320 0.003 0.000 0.207 232 K C 2.162 178.802 176.600 0.067 0.000 1.049 232 K CA 1.221 57.550 56.287 0.070 0.000 0.931 232 K CB -0.346 32.194 32.500 0.066 0.000 0.714 232 K HN 0.367 nan 8.250 nan 0.000 0.440 233 A N 1.757 124.624 122.820 0.078 0.000 1.877 233 A HA -0.162 4.160 4.320 0.003 0.000 0.216 233 A C 2.024 179.651 177.584 0.071 0.000 1.186 233 A CA 1.363 53.449 52.037 0.081 0.000 0.620 233 A CB -0.448 18.608 19.000 0.093 0.000 0.822 233 A HN 0.249 nan 8.150 nan 0.000 0.443 234 R N -0.085 120.455 120.500 0.067 0.000 2.115 234 R HA 0.016 4.358 4.340 0.003 0.000 0.230 234 R C 2.221 178.540 176.300 0.031 0.000 1.111 234 R CA 1.308 57.438 56.100 0.050 0.000 0.976 234 R CB -1.493 28.837 30.300 0.050 0.000 0.870 234 R HN 0.535 nan 8.270 nan 0.000 0.445 235 A N 0.966 123.807 122.820 0.035 0.000 1.969 235 A HA -0.030 4.292 4.320 0.003 0.000 0.218 235 A C 2.267 179.858 177.584 0.012 0.000 1.169 235 A CA 0.891 52.941 52.037 0.023 0.000 0.635 235 A CB -0.347 18.671 19.000 0.030 0.000 0.810 235 A HN 0.178 nan 8.150 nan 0.000 0.445 236 I N -0.546 120.036 120.570 0.020 0.000 2.233 236 I HA -0.187 3.985 4.170 0.003 0.000 0.243 236 I C 2.230 178.328 176.117 -0.032 0.000 1.093 236 I CA 0.857 62.162 61.300 0.009 0.000 1.380 236 I CB -0.302 37.721 38.000 0.038 0.000 1.067 236 I HN 0.256 nan 8.210 nan 0.000 0.413 237 L N 0.448 121.653 121.223 -0.030 0.000 2.127 237 L HA -0.150 4.192 4.340 0.003 0.000 0.211 237 L C 1.479 178.284 176.870 -0.109 0.000 1.089 237 L CA 1.316 56.098 54.840 -0.097 0.000 0.757 237 L CB -0.830 41.211 42.059 -0.030 0.000 0.899 237 L HN 0.393 nan 8.230 nan 0.000 0.434 238 T N -2.296 112.223 114.554 -0.057 0.000 3.783 238 T HA 0.249 4.600 4.350 0.003 0.000 0.262 238 T C 1.228 175.897 174.700 -0.051 0.000 1.381 238 T CA -0.117 61.952 62.100 -0.052 0.000 1.155 238 T CB 0.134 68.987 68.868 -0.026 0.000 1.256 238 T HN 0.281 nan 8.240 nan 0.000 0.807 239 G N 1.756 110.510 108.800 -0.077 0.000 3.241 239 G HA2 -0.146 3.815 3.960 0.003 0.000 0.197 239 G HA3 -0.146 3.815 3.960 0.003 0.000 0.197 239 G C 1.019 175.892 174.900 -0.044 0.000 1.198 239 G CA 0.044 45.105 45.100 -0.065 0.000 1.156 239 G HN 0.665 nan 8.290 nan 0.000 0.516 240 K N -0.689 119.691 120.400 -0.034 0.000 2.356 240 K HA 0.026 4.348 4.320 0.003 0.000 0.195 240 K C 0.523 177.114 176.600 -0.015 0.000 1.037 240 K CA 0.393 56.666 56.287 -0.024 0.000 1.014 240 K CB 0.551 33.038 32.500 -0.022 0.000 0.815 240 K HN 0.153 nan 8.250 nan 0.000 0.507 241 T N 2.142 116.688 114.554 -0.013 0.000 3.151 241 T HA 0.071 4.423 4.350 0.003 0.000 0.332 241 T C 0.366 175.065 174.700 -0.002 0.000 1.245 241 T CA -0.141 61.957 62.100 -0.004 0.000 1.019 241 T CB 0.823 69.692 68.868 0.001 0.000 1.109 241 T HN -0.002 nan 8.240 nan 0.000 0.621 242 T N 2.230 116.783 114.554 -0.002 0.000 3.496 242 T HA -0.042 4.309 4.350 0.003 0.000 0.253 242 T C 1.378 176.084 174.700 0.009 0.000 1.134 242 T CA -0.004 62.097 62.100 0.002 0.000 0.993 242 T CB -0.200 68.668 68.868 0.000 0.000 1.018 242 T HN 0.505 nan 8.240 nan 0.000 0.571 243 D N 2.111 122.518 120.400 0.011 0.000 2.123 243 D HA -0.039 4.603 4.640 0.003 0.000 0.196 243 D C 0.676 176.988 176.300 0.020 0.000 0.992 243 D CA 1.230 55.239 54.000 0.015 0.000 0.833 243 D CB 0.189 40.999 40.800 0.017 0.000 0.954 243 D HN 0.423 nan 8.370 nan 0.000 0.455 244 K N -0.144 120.270 120.400 0.022 0.000 2.636 244 K HA 0.254 4.575 4.320 0.003 0.000 0.286 244 K C -1.388 175.232 176.600 0.033 0.000 1.100 244 K CA -0.139 56.167 56.287 0.031 0.000 0.991 244 K CB 2.105 34.627 32.500 0.036 0.000 1.323 244 K HN -0.190 nan 8.250 nan 0.000 0.478 245 S N 3.113 118.834 115.700 0.033 0.000 2.616 245 S HA 0.509 4.980 4.470 0.003 0.000 0.277 245 S C -1.992 172.645 174.600 0.062 0.000 1.234 245 S CA -1.018 57.198 58.200 0.028 0.000 1.028 245 S CB 0.737 63.943 63.200 0.010 0.000 0.988 245 S HN 0.439 nan 8.310 nan 0.000 0.522 246 P HA 0.354 nan 4.420 nan 0.000 0.281 246 P C -1.053 176.341 177.300 0.157 0.000 1.249 246 P CA -0.536 62.642 63.100 0.131 0.000 0.810 246 P CB 0.513 32.299 31.700 0.143 0.000 1.008 247 F N 1.989 121.996 119.950 0.094 0.000 2.399 247 F HA 0.292 4.821 4.527 0.002 0.000 0.342 247 F C -0.391 175.496 175.800 0.145 0.000 1.106 247 F CA -0.242 57.814 58.000 0.093 0.000 1.196 247 F CB 0.912 39.952 39.000 0.067 0.000 1.163 247 F HN 0.005 nan 8.300 nan 0.000 0.547 248 V N 7.612 127.208 119.914 -0.530 0.000 2.398 248 V HA 0.325 4.447 4.120 0.003 0.000 0.286 248 V C 0.041 176.068 176.094 -0.112 0.000 1.026 248 V CA -0.712 61.511 62.300 -0.129 0.000 0.868 248 V CB 1.351 33.158 31.823 -0.027 0.000 0.982 248 V HN 0.539 nan 8.190 nan 0.000 0.443 249 I N 6.222 126.825 120.570 0.056 0.000 2.312 249 I HA 0.324 4.496 4.170 0.003 0.000 0.290 249 I C 0.186 176.215 176.117 -0.147 0.000 1.008 249 I CA -0.254 61.001 61.300 -0.076 0.000 1.226 249 I CB 0.808 38.739 38.000 -0.114 0.000 1.371 249 I HN 0.866 nan 8.210 nan 0.000 0.468 250 Y N 3.006 123.092 120.300 -0.356 0.000 2.610 250 Y HA 0.432 4.983 4.550 0.003 0.000 0.254 250 Y C -0.519 175.213 175.900 -0.281 0.000 1.110 250 Y CA -0.843 57.099 58.100 -0.263 0.000 1.238 250 Y CB 0.232 38.635 38.460 -0.094 0.000 1.322 250 Y HN 0.554 nan 8.280 nan 0.000 0.547 251 D N -2.228 117.663 120.400 -0.847 0.000 2.738 251 D HA 0.138 4.780 4.640 0.003 0.000 0.308 251 D C 0.631 176.675 176.300 -0.425 0.000 1.311 251 D CA -0.673 53.050 54.000 -0.461 0.000 0.799 251 D CB 0.238 40.849 40.800 -0.314 0.000 1.332 251 D HN -0.170 nan 8.370 nan 0.000 0.441 252 M N 0.553 120.099 119.600 -0.091 0.000 2.110 252 M HA -0.152 4.330 4.480 0.003 0.000 0.257 252 M C 1.767 178.003 176.300 -0.107 0.000 1.071 252 M CA 2.117 57.396 55.300 -0.034 0.000 1.096 252 M CB -1.920 30.694 32.600 0.024 0.000 1.300 252 M HN 0.756 nan 8.290 nan 0.000 0.411 253 N N -0.337 118.287 118.700 -0.127 0.000 2.149 253 N HA -0.138 4.603 4.740 0.003 0.000 0.188 253 N C 1.573 177.014 175.510 -0.114 0.000 1.019 253 N CA 1.486 54.475 53.050 -0.101 0.000 0.857 253 N CB 0.196 38.632 38.487 -0.084 0.000 0.997 253 N HN 0.266 nan 8.380 nan 0.000 0.426 254 S N 0.731 116.275 115.700 -0.260 0.000 2.368 254 S HA -0.139 4.333 4.470 0.003 0.000 0.225 254 S C 1.781 176.370 174.600 -0.018 0.000 1.030 254 S CA 0.718 58.813 58.200 -0.175 0.000 0.999 254 S CB -0.356 62.496 63.200 -0.580 0.000 0.844 254 S HN 0.303 nan 8.310 nan 0.000 0.459 255 L N 2.633 123.757 121.223 -0.165 0.000 2.017 255 L HA -0.054 4.288 4.340 0.003 0.000 0.208 255 L C 2.285 179.131 176.870 -0.041 0.000 1.073 255 L CA 1.937 56.723 54.840 -0.090 0.000 0.745 255 L CB -0.845 41.168 42.059 -0.077 0.000 0.894 255 L HN 0.492 nan 8.230 nan 0.000 0.432 256 M N -3.044 116.529 119.600 -0.045 0.000 2.159 256 M HA -0.173 4.309 4.480 0.003 0.000 0.263 256 M C 1.903 178.159 176.300 -0.074 0.000 1.063 256 M CA 1.657 56.930 55.300 -0.044 0.000 1.110 256 M CB -0.661 31.919 32.600 -0.033 0.000 1.374 256 M HN 0.154 nan 8.290 nan 0.000 0.411 257 M N 1.315 120.873 119.600 -0.071 0.000 2.476 257 M HA 0.064 4.546 4.480 0.003 0.000 0.262 257 M C 2.170 178.240 176.300 -0.384 0.000 1.079 257 M CA 1.243 56.455 55.300 -0.146 0.000 1.104 257 M CB -1.377 31.225 32.600 0.003 0.000 1.409 257 M HN 0.586 nan 8.290 nan 0.000 0.467 258 G N 0.288 108.945 108.800 -0.240 0.000 2.434 258 G HA2 -0.176 3.786 3.960 0.003 0.000 0.214 258 G HA3 -0.176 3.786 3.960 0.003 0.000 0.214 258 G C 1.341 176.109 174.900 -0.220 0.000 1.202 258 G CA 0.257 45.197 45.100 -0.267 0.000 0.788 258 G HN 0.490 nan 8.290 nan 0.000 0.539 259 E N 0.439 120.564 120.200 -0.126 0.000 2.396 259 E HA -0.116 4.235 4.350 0.003 0.000 0.200 259 E C 1.818 178.344 176.600 -0.123 0.000 1.023 259 E CA 0.482 56.824 56.400 -0.097 0.000 0.857 259 E CB 0.019 29.682 29.700 -0.063 0.000 0.775 259 E HN 0.430 nan 8.360 nan 0.000 0.525 260 D N 1.709 122.004 120.400 -0.175 0.000 2.077 260 D HA -0.177 4.464 4.640 0.003 0.000 0.197 260 D C 1.897 178.093 176.300 -0.173 0.000 0.983 260 D CA 1.375 55.274 54.000 -0.168 0.000 0.841 260 D CB 0.246 40.925 40.800 -0.202 0.000 0.992 260 D HN 0.104 nan 8.370 nan 0.000 0.450 261 K N 0.450 120.693 120.400 -0.262 0.000 2.242 261 K HA 0.065 4.387 4.320 0.003 0.000 0.200 261 K C 1.261 177.782 176.600 -0.133 0.000 1.050 261 K CA 0.062 56.234 56.287 -0.192 0.000 0.981 261 K CB -0.149 32.215 32.500 -0.227 0.000 0.795 261 K HN 0.232 nan 8.250 nan 0.000 0.477 262 I N 3.810 124.287 120.570 -0.155 0.000 2.379 262 I HA 0.022 4.194 4.170 0.003 0.000 0.290 262 I C 0.960 177.043 176.117 -0.057 0.000 1.063 262 I CA -0.339 60.921 61.300 -0.067 0.000 1.351 262 I CB 0.757 38.737 38.000 -0.033 0.000 1.410 262 I HN 0.105 nan 8.210 nan 0.000 0.505 277 V N 1.776 121.675 119.914 -0.025 0.000 2.231 277 V HA -0.345 3.777 4.120 0.003 0.000 0.250 277 V C 2.231 178.311 176.094 -0.022 0.000 1.058 277 V CA 3.512 65.826 62.300 0.024 0.000 1.022 277 V CB -0.914 30.967 31.823 0.096 0.000 0.640 277 V HN 0.874 nan 8.190 nan 0.000 0.445 278 A N 0.380 123.125 122.820 -0.126 0.000 1.896 278 A HA -0.247 4.075 4.320 0.003 0.000 0.220 278 A C 2.172 179.574 177.584 -0.303 0.000 1.206 278 A CA 2.592 54.493 52.037 -0.226 0.000 0.647 278 A CB -0.791 17.955 19.000 -0.424 0.000 0.828 278 A HN 0.605 nan 8.150 nan 0.000 0.455 279 I N -0.887 119.415 120.570 -0.446 0.000 2.361 279 I HA -0.178 3.994 4.170 0.003 0.000 0.251 279 I C 2.492 178.643 176.117 0.056 0.000 1.133 279 I CA 1.732 62.872 61.300 -0.265 0.000 1.413 279 I CB -1.322 36.546 38.000 -0.221 0.000 1.073 279 I HN 0.387 nan 8.210 nan 0.000 0.424 280 R N 0.619 121.141 120.500 0.037 0.000 2.075 280 R HA -0.142 4.200 4.340 0.003 0.000 0.232 280 R C 2.266 178.661 176.300 0.160 0.000 1.126 280 R CA 1.302 57.457 56.100 0.092 0.000 0.963 280 R CB -0.148 30.191 30.300 0.065 0.000 0.858 280 R HN 0.115 nan 8.270 nan 0.000 0.435 281 I N -0.161 120.528 120.570 0.198 0.000 2.142 281 I HA -0.241 3.931 4.170 0.003 0.000 0.240 281 I C 1.893 178.227 176.117 0.362 0.000 1.078 281 I CA 1.208 62.675 61.300 0.279 0.000 1.343 281 I CB -0.564 37.619 38.000 0.305 0.000 1.046 281 I HN 0.122 nan 8.210 nan 0.000 0.405 282 F N 1.029 121.134 119.950 0.258 0.000 2.087 282 F HA -0.351 4.178 4.527 0.003 0.000 0.299 282 F C 2.630 178.536 175.800 0.177 0.000 1.100 282 F CA 2.090 60.237 58.000 0.245 0.000 1.226 282 F CB -0.481 38.721 39.000 0.336 0.000 0.983 282 F HN 0.093 nan 8.300 nan 0.000 0.479 283 Q N -0.042 119.906 119.800 0.246 0.000 2.050 283 Q HA -0.043 4.299 4.340 0.003 0.000 0.202 283 Q C 2.563 178.633 176.000 0.117 0.000 0.980 283 Q CA 1.973 57.858 55.803 0.137 0.000 0.840 283 Q CB -1.118 27.716 28.738 0.161 0.000 0.898 283 Q HN 0.508 nan 8.270 nan 0.000 0.424 284 G N -0.377 108.513 108.800 0.150 0.000 2.476 284 G HA2 -0.328 3.634 3.960 0.003 0.000 0.218 284 G HA3 -0.328 3.634 3.960 0.003 0.000 0.218 284 G C 1.550 176.560 174.900 0.184 0.000 1.164 284 G CA 1.179 46.380 45.100 0.169 0.000 0.768 284 G HN 0.476 nan 8.290 nan 0.000 0.560 285 C N 0.118 119.506 119.300 0.147 0.000 2.413 285 C HA -0.087 4.375 4.460 0.003 0.000 0.276 285 C C 2.979 177.979 174.990 0.016 0.000 1.248 285 C CA 1.188 60.273 59.018 0.111 0.000 1.742 285 C CB -1.084 26.749 27.740 0.156 0.000 2.017 285 C HN 0.554 nan 8.230 nan 0.000 0.481 286 Q N -0.495 119.270 119.800 -0.059 0.000 2.050 286 Q HA -0.224 4.118 4.340 0.003 0.000 0.202 286 Q C 2.047 178.015 176.000 -0.052 0.000 0.980 286 Q CA 1.898 57.653 55.803 -0.081 0.000 0.840 286 Q CB -0.429 28.251 28.738 -0.097 0.000 0.898 286 Q HN 0.793 nan 8.270 nan 0.000 0.424 287 F N 1.587 121.497 119.950 -0.066 0.000 2.126 287 F HA -0.239 4.289 4.527 0.002 0.000 0.299 287 F C 2.390 178.142 175.800 -0.079 0.000 1.096 287 F CA 1.604 59.566 58.000 -0.065 0.000 1.255 287 F CB -0.006 38.988 39.000 -0.010 0.000 0.997 287 F HN -0.113 nan 8.300 nan 0.000 0.479 288 R N 0.554 121.044 120.500 -0.017 0.000 2.096 288 R HA -0.113 4.229 4.340 0.003 0.000 0.235 288 R C 2.477 178.637 176.300 -0.233 0.000 1.127 288 R CA 1.747 57.781 56.100 -0.110 0.000 0.968 288 R CB -1.274 29.065 30.300 0.065 0.000 0.861 288 R HN 0.372 nan 8.270 nan 0.000 0.440 289 S N -0.775 114.806 115.700 -0.199 0.000 2.351 289 S HA -0.099 4.372 4.470 0.003 0.000 0.220 289 S C 1.903 176.307 174.600 -0.327 0.000 1.035 289 S CA 1.560 59.615 58.200 -0.242 0.000 1.031 289 S CB -0.462 62.636 63.200 -0.171 0.000 0.928 289 S HN 0.188 nan 8.310 nan 0.000 0.433 290 V N 1.832 121.513 119.914 -0.388 0.000 2.324 290 V HA -0.213 3.908 4.120 0.003 0.000 0.250 290 V C 2.514 178.359 176.094 -0.415 0.000 1.060 290 V CA 2.459 64.487 62.300 -0.453 0.000 1.042 290 V CB -0.790 30.643 31.823 -0.650 0.000 0.650 290 V HN 0.613 nan 8.190 nan 0.000 0.450 291 E N -0.010 119.889 120.200 -0.501 0.000 2.051 291 E HA -0.213 4.139 4.350 0.003 0.000 0.192 291 E C 2.261 178.710 176.600 -0.253 0.000 0.991 291 E CA 1.312 57.466 56.400 -0.411 0.000 0.799 291 E CB -0.263 29.132 29.700 -0.509 0.000 0.748 291 E HN 0.567 nan 8.360 nan 0.000 0.449 292 A N 0.565 123.245 122.820 -0.234 0.000 1.902 292 A HA -0.149 4.173 4.320 0.003 0.000 0.217 292 A C 2.411 179.902 177.584 -0.156 0.000 1.181 292 A CA 1.467 53.410 52.037 -0.156 0.000 0.623 292 A CB -0.741 18.144 19.000 -0.191 0.000 0.818 292 A HN 0.242 nan 8.150 nan 0.000 0.443 293 V N -0.063 119.710 119.914 -0.234 0.000 2.392 293 V HA -0.290 3.832 4.120 0.003 0.000 0.249 293 V C 2.729 178.730 176.094 -0.155 0.000 1.059 293 V CA 2.399 64.566 62.300 -0.222 0.000 1.051 293 V CB -0.682 30.985 31.823 -0.261 0.000 0.658 293 V HN 0.733 nan 8.190 nan 0.000 0.455 294 Q N 0.168 119.873 119.800 -0.159 0.000 2.230 294 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 294 Q C 2.007 177.930 176.000 -0.129 0.000 0.963 294 Q CA 1.654 57.377 55.803 -0.133 0.000 0.866 294 Q CB -0.136 28.519 28.738 -0.139 0.000 0.931 294 Q HN 0.735 nan 8.270 nan 0.000 0.452 295 E N -0.423 119.704 120.200 -0.122 0.000 2.051 295 E HA -0.061 4.291 4.350 0.003 0.000 0.189 295 E C 1.943 178.428 176.600 -0.191 0.000 0.979 295 E CA 1.064 57.343 56.400 -0.201 0.000 0.803 295 E CB -0.074 29.552 29.700 -0.123 0.000 0.761 295 E HN 0.367 nan 8.360 nan 0.000 0.451 296 I N 1.242 121.849 120.570 0.062 0.000 2.264 296 I HA -0.259 3.913 4.170 0.003 0.000 0.248 296 I C 2.297 178.422 176.117 0.013 0.000 1.111 296 I CA 1.099 62.494 61.300 0.158 0.000 1.382 296 I CB -0.306 37.738 38.000 0.072 0.000 1.060 296 I HN 0.113 nan 8.210 nan 0.000 0.418 297 T N -0.370 114.146 114.554 -0.064 0.000 2.821 297 T HA -0.180 4.172 4.350 0.003 0.000 0.267 297 T C 1.807 176.447 174.700 -0.100 0.000 1.046 297 T CA 1.272 63.320 62.100 -0.087 0.000 1.139 297 T CB -0.139 68.688 68.868 -0.069 0.000 0.871 297 T HN 0.217 nan 8.240 nan 0.000 0.454 298 E N 0.413 120.544 120.200 -0.115 0.000 2.051 298 E HA -0.102 4.249 4.350 0.003 0.000 0.192 298 E C 1.772 178.292 176.600 -0.133 0.000 0.991 298 E CA 1.061 57.384 56.400 -0.129 0.000 0.799 298 E CB -0.472 29.124 29.700 -0.173 0.000 0.748 298 E HN 0.607 nan 8.360 nan 0.000 0.449 299 Y N 0.476 120.604 120.300 -0.286 0.000 2.145 299 Y HA -0.194 4.359 4.550 0.005 0.000 0.286 299 Y C 2.078 177.874 175.900 -0.174 0.000 1.145 299 Y CA 1.932 59.891 58.100 -0.235 0.000 1.148 299 Y CB -0.839 37.503 38.460 -0.197 0.000 0.981 299 Y HN 0.075 nan 8.280 nan 0.000 0.507 300 A N 0.781 123.421 122.820 -0.299 0.000 1.927 300 A HA -0.277 4.044 4.320 0.003 0.000 0.220 300 A C 2.214 179.451 177.584 -0.579 0.000 1.185 300 A CA 2.253 53.914 52.037 -0.626 0.000 0.639 300 A CB -0.683 17.820 19.000 -0.829 0.000 0.820 300 A HN 0.565 nan 8.150 nan 0.000 0.451 301 K N 0.275 120.511 120.400 -0.272 0.000 2.211 301 K HA -0.127 4.195 4.320 0.003 0.000 0.204 301 K C 2.096 178.676 176.600 -0.033 0.000 1.047 301 K CA 1.509 57.783 56.287 -0.021 0.000 0.935 301 K CB -0.249 32.255 32.500 0.006 0.000 0.728 301 K HN 0.705 nan 8.250 nan 0.000 0.452 302 S N 0.609 116.210 115.700 -0.166 0.000 2.562 302 S HA 0.048 4.519 4.470 0.003 0.000 0.221 302 S C 0.858 175.450 174.600 -0.014 0.000 0.975 302 S CA -0.199 57.946 58.200 -0.092 0.000 0.918 302 S CB -0.363 62.715 63.200 -0.202 0.000 0.772 302 S HN 0.106 nan 8.310 nan 0.000 0.531 303 I N 3.285 123.774 120.570 -0.134 0.000 2.436 303 I HA 0.250 4.421 4.170 0.003 0.000 0.289 303 I C -2.426 173.738 176.117 0.078 0.000 1.083 303 I CA -2.343 58.935 61.300 -0.036 0.000 1.372 303 I CB 0.245 38.184 38.000 -0.101 0.000 1.408 303 I HN -0.038 nan 8.210 nan 0.000 0.516 304 P HA -0.085 nan 4.420 nan 0.000 0.259 304 P C 0.970 178.306 177.300 0.060 0.000 1.163 304 P CA 1.077 64.194 63.100 0.028 0.000 0.760 304 P CB 0.467 32.153 31.700 -0.024 0.000 0.762 305 G N 2.724 111.553 108.800 0.048 0.000 2.284 305 G HA2 -0.402 3.560 3.960 0.003 0.000 0.247 305 G HA3 -0.402 3.560 3.960 0.003 0.000 0.247 305 G C 0.932 175.858 174.900 0.043 0.000 1.012 305 G CA 0.313 45.435 45.100 0.036 0.000 0.618 305 G HN 0.507 nan 8.290 nan 0.000 0.521 306 F N 2.262 122.201 119.950 -0.019 0.000 2.095 306 F HA -0.074 4.456 4.527 0.005 0.000 0.298 306 F C 2.704 178.493 175.800 -0.019 0.000 1.104 306 F CA 3.162 61.150 58.000 -0.020 0.000 1.232 306 F CB -0.285 38.695 39.000 -0.032 0.000 0.987 306 F HN 0.538 nan 8.300 nan 0.000 0.475 307 V N -1.542 118.380 119.914 0.014 0.000 3.380 307 V HA -0.066 4.056 4.120 0.003 0.000 0.268 307 V C 1.211 177.239 176.094 -0.110 0.000 1.168 307 V CA 1.654 63.919 62.300 -0.058 0.000 1.156 307 V CB -0.989 30.868 31.823 0.056 0.000 0.785 307 V HN 0.407 nan 8.190 nan 0.000 0.487 308 N N 0.514 119.149 118.700 -0.109 0.000 2.280 308 N HA 0.306 5.048 4.740 0.003 0.000 0.192 308 N C 0.520 175.960 175.510 -0.118 0.000 1.109 308 N CA 0.084 53.081 53.050 -0.087 0.000 0.855 308 N CB 0.620 39.076 38.487 -0.050 0.000 0.974 308 N HN 0.467 nan 8.380 nan 0.000 0.482 309 L N 0.883 121.989 121.223 -0.195 0.000 2.466 309 L HA 0.133 4.475 4.340 0.003 0.000 0.257 309 L C 0.671 177.439 176.870 -0.171 0.000 1.189 309 L CA -0.661 54.066 54.840 -0.189 0.000 0.813 309 L CB 0.348 42.244 42.059 -0.273 0.000 1.118 309 L HN -0.029 nan 8.230 nan 0.000 0.471 310 D N 0.314 120.640 120.400 -0.123 0.000 2.533 310 D HA -0.058 4.584 4.640 0.003 0.000 0.236 310 D C 1.067 177.299 176.300 -0.114 0.000 1.137 310 D CA 0.279 54.223 54.000 -0.093 0.000 0.867 310 D CB 0.789 41.550 40.800 -0.064 0.000 1.170 310 D HN 0.413 nan 8.370 nan 0.000 0.474 311 L N 4.201 125.370 121.223 -0.090 0.000 2.043 311 L HA -0.269 4.072 4.340 0.003 0.000 0.212 311 L C 1.733 178.567 176.870 -0.059 0.000 1.075 311 L CA 1.293 56.084 54.840 -0.081 0.000 0.752 311 L CB -0.321 41.709 42.059 -0.048 0.000 0.891 311 L HN 0.596 nan 8.230 nan 0.000 0.432 312 N N 0.002 118.679 118.700 -0.039 0.000 2.137 312 N HA -0.213 4.529 4.740 0.003 0.000 0.190 312 N C 1.291 176.795 175.510 -0.010 0.000 1.017 312 N CA 1.772 54.813 53.050 -0.016 0.000 0.859 312 N CB -0.415 38.066 38.487 -0.009 0.000 1.002 312 N HN 0.457 nan 8.380 nan 0.000 0.428 313 D N 1.028 121.404 120.400 -0.040 0.000 2.194 313 D HA -0.049 4.593 4.640 0.003 0.000 0.204 313 D C 1.990 178.266 176.300 -0.040 0.000 0.964 313 D CA 0.566 54.547 54.000 -0.032 0.000 0.846 313 D CB -0.176 40.590 40.800 -0.056 0.000 0.962 313 D HN 0.377 nan 8.370 nan 0.000 0.490 314 Q N 0.265 119.979 119.800 -0.143 0.000 2.124 314 Q HA -0.089 4.253 4.340 0.003 0.000 0.202 314 Q C 2.271 178.346 176.000 0.126 0.000 0.977 314 Q CA 0.849 56.539 55.803 -0.188 0.000 0.850 314 Q CB 0.074 28.604 28.738 -0.348 0.000 0.901 314 Q HN 0.151 nan 8.270 nan 0.000 0.429 315 V N 0.386 120.337 119.914 0.062 0.000 2.427 315 V HA -0.217 3.905 4.120 0.003 0.000 0.248 315 V C 2.107 178.262 176.094 0.102 0.000 1.051 315 V CA 2.034 64.381 62.300 0.078 0.000 1.048 315 V CB -0.573 31.273 31.823 0.039 0.000 0.666 315 V HN 0.425 nan 8.190 nan 0.000 0.456 316 T N 0.459 115.083 114.554 0.117 0.000 2.777 316 T HA -0.069 4.282 4.350 0.003 0.000 0.266 316 T C 1.876 176.736 174.700 0.266 0.000 1.040 316 T CA 1.341 63.557 62.100 0.193 0.000 1.141 316 T CB -0.252 68.712 68.868 0.160 0.000 0.868 316 T HN 0.297 nan 8.240 nan 0.000 0.444 317 L N 0.373 121.726 121.223 0.217 0.000 2.131 317 L HA -0.018 4.323 4.340 0.003 0.000 0.210 317 L C 2.391 179.380 176.870 0.199 0.000 1.092 317 L CA 0.966 55.946 54.840 0.232 0.000 0.759 317 L CB -0.572 41.666 42.059 0.298 0.000 0.903 317 L HN 0.244 nan 8.230 nan 0.000 0.435 318 L N -0.259 121.071 121.223 0.178 0.000 2.072 318 L HA -0.178 4.164 4.340 0.003 0.000 0.205 318 L C 2.711 179.585 176.870 0.008 0.000 1.079 318 L CA 1.081 55.964 54.840 0.072 0.000 0.752 318 L CB -0.397 41.705 42.059 0.072 0.000 0.906 318 L HN 0.220 nan 8.230 nan 0.000 0.436 319 K N -0.245 120.162 120.400 0.012 0.000 2.103 319 K HA -0.223 4.098 4.320 0.003 0.000 0.207 319 K C 1.838 178.295 176.600 -0.239 0.000 1.048 319 K CA 1.837 58.043 56.287 -0.135 0.000 0.930 319 K CB -0.081 32.325 32.500 -0.157 0.000 0.716 319 K HN 0.242 nan 8.250 nan 0.000 0.444 320 Y N -1.189 119.119 120.300 0.013 0.000 2.497 320 Y HA 0.192 4.744 4.550 0.002 0.000 0.265 320 Y C 2.175 178.078 175.900 0.005 0.000 1.111 320 Y CA 0.493 58.606 58.100 0.021 0.000 1.288 320 Y CB 0.410 38.886 38.460 0.027 0.000 1.082 320 Y HN 0.163 nan 8.280 nan 0.000 0.536 321 G N -0.726 108.138 108.800 0.106 0.000 2.441 321 G HA2 -0.125 3.837 3.960 0.003 0.000 0.212 321 G HA3 -0.125 3.837 3.960 0.003 0.000 0.212 321 G C 1.750 176.613 174.900 -0.062 0.000 1.164 321 G CA 0.722 45.836 45.100 0.025 0.000 0.811 321 G HN 0.156 nan 8.290 nan 0.000 0.535 322 V N 1.038 120.884 119.914 -0.114 0.000 2.233 322 V HA -0.354 3.768 4.120 0.003 0.000 0.252 322 V C 2.537 178.406 176.094 -0.376 0.000 1.063 322 V CA 2.695 64.843 62.300 -0.252 0.000 1.032 322 V CB -0.702 30.924 31.823 -0.329 0.000 0.645 322 V HN 0.539 nan 8.190 nan 0.000 0.446 323 H N -0.589 118.331 119.070 -0.250 0.000 2.428 323 H HA -0.065 4.492 4.556 0.003 0.000 0.296 323 H C 2.319 177.450 175.328 -0.328 0.000 1.062 323 H CA 1.426 57.257 56.048 -0.362 0.000 1.350 323 H CB 0.028 29.648 29.762 -0.236 0.000 1.403 323 H HN 0.564 nan 8.280 nan 0.000 0.533 324 E N 0.249 120.421 120.200 -0.045 0.000 2.106 324 E HA -0.125 4.227 4.350 0.003 0.000 0.192 324 E C 1.854 178.380 176.600 -0.124 0.000 0.984 324 E CA 0.946 57.329 56.400 -0.029 0.000 0.806 324 E CB 0.069 29.758 29.700 -0.019 0.000 0.750 324 E HN 0.525 nan 8.360 nan 0.000 0.458 325 I N 0.930 121.392 120.570 -0.180 0.000 2.353 325 I HA -0.210 3.962 4.170 0.003 0.000 0.248 325 I C 2.356 178.320 176.117 -0.255 0.000 1.119 325 I CA 0.815 61.993 61.300 -0.203 0.000 1.417 325 I CB -0.111 37.779 38.000 -0.184 0.000 1.078 325 I HN 0.085 nan 8.210 nan 0.000 0.421 326 I N -0.110 120.241 120.570 -0.366 0.000 2.226 326 I HA -0.314 3.858 4.170 0.003 0.000 0.245 326 I C 2.362 178.264 176.117 -0.358 0.000 1.100 326 I CA 1.614 62.656 61.300 -0.430 0.000 1.374 326 I CB -0.331 37.299 38.000 -0.617 0.000 1.057 326 I HN 0.175 nan 8.210 nan 0.000 0.413 327 Y N 0.592 120.797 120.300 -0.160 0.000 2.314 327 Y HA -0.145 4.406 4.550 0.002 0.000 0.293 327 Y C 2.829 178.663 175.900 -0.110 0.000 1.129 327 Y CA 0.973 58.973 58.100 -0.167 0.000 1.201 327 Y CB -1.383 36.910 38.460 -0.279 0.000 0.999 327 Y HN 0.092 nan 8.280 nan 0.000 0.541 328 T N 0.004 114.543 114.554 -0.025 0.000 2.708 328 T HA -0.197 4.155 4.350 0.003 0.000 0.266 328 T C 1.946 176.608 174.700 -0.062 0.000 1.037 328 T CA 1.684 63.739 62.100 -0.076 0.000 1.146 328 T CB -0.319 68.512 68.868 -0.061 0.000 0.865 328 T HN 0.276 nan 8.240 nan 0.000 0.435 329 M N 0.270 119.819 119.600 -0.085 0.000 2.394 329 M HA 0.088 4.569 4.480 0.003 0.000 0.264 329 M C 2.117 178.392 176.300 -0.041 0.000 1.073 329 M CA 0.621 55.868 55.300 -0.087 0.000 1.111 329 M CB -0.306 32.144 32.600 -0.249 0.000 1.401 329 M HN 0.144 nan 8.290 nan 0.000 0.448 330 L N 1.013 122.218 121.223 -0.030 0.000 2.083 330 L HA -0.070 4.272 4.340 0.003 0.000 0.209 330 L C 2.536 179.426 176.870 0.032 0.000 1.083 330 L CA 1.949 56.788 54.840 -0.001 0.000 0.752 330 L CB -0.856 41.218 42.059 0.025 0.000 0.899 330 L HN 0.210 nan 8.230 nan 0.000 0.433 331 A N -1.497 121.366 122.820 0.072 0.000 1.940 331 A HA -0.230 4.091 4.320 0.003 0.000 0.219 331 A C 2.401 180.055 177.584 0.115 0.000 1.176 331 A CA 1.975 54.071 52.037 0.099 0.000 0.631 331 A CB -1.015 18.057 19.000 0.119 0.000 0.814 331 A HN 0.513 nan 8.150 nan 0.000 0.446 332 S N -0.414 115.354 115.700 0.114 0.000 2.420 332 S HA -0.107 4.364 4.470 0.003 0.000 0.237 332 S C 1.297 175.961 174.600 0.106 0.000 1.023 332 S CA 1.500 59.769 58.200 0.115 0.000 0.991 332 S CB -0.365 62.896 63.200 0.102 0.000 0.792 332 S HN 0.563 nan 8.310 nan 0.000 0.488 333 L N -0.193 121.087 121.223 0.096 0.000 2.700 333 L HA 0.379 4.721 4.340 0.003 0.000 0.234 333 L C 0.056 177.027 176.870 0.169 0.000 1.156 333 L CA -0.097 54.816 54.840 0.122 0.000 0.946 333 L CB -0.345 41.773 42.059 0.098 0.000 1.216 333 L HN 0.204 nan 8.230 nan 0.000 0.493 334 M N 0.867 120.562 119.600 0.159 0.000 2.598 334 M HA 0.408 4.890 4.480 0.003 0.000 0.317 334 M C -0.769 175.684 176.300 0.255 0.000 1.179 334 M CA -0.571 54.865 55.300 0.227 0.000 0.936 334 M CB 2.185 34.863 32.600 0.130 0.000 1.713 334 M HN 0.058 nan 8.290 nan 0.000 0.460 335 N N -0.231 118.674 118.700 0.342 0.000 2.571 335 N HA 0.346 5.087 4.740 0.003 0.000 0.273 335 N C -0.242 175.436 175.510 0.280 0.000 1.340 335 N CA -0.929 52.274 53.050 0.255 0.000 0.789 335 N CB 0.829 39.438 38.487 0.204 0.000 1.514 335 N HN 0.411 nan 8.380 nan 0.000 0.499 336 K N -0.608 119.898 120.400 0.177 0.000 2.228 336 K HA -0.134 4.187 4.320 0.003 0.000 0.205 336 K C -0.048 176.584 176.600 0.052 0.000 1.045 336 K CA 1.864 58.224 56.287 0.121 0.000 0.931 336 K CB -0.283 32.257 32.500 0.066 0.000 0.727 336 K HN 0.618 nan 8.250 nan 0.000 0.458 337 D N -1.439 119.031 120.400 0.116 0.000 2.407 337 D HA 0.201 4.843 4.640 0.003 0.000 0.208 337 D C 0.665 177.005 176.300 0.067 0.000 1.083 337 D CA 0.774 54.815 54.000 0.068 0.000 0.844 337 D CB 1.007 41.891 40.800 0.140 0.000 0.967 337 D HN 0.314 nan 8.370 nan 0.000 0.506 338 G N -0.275 108.660 108.800 0.225 0.000 2.428 338 G HA2 0.409 4.370 3.960 0.003 0.000 0.304 338 G HA3 0.409 4.370 3.960 0.003 0.000 0.304 338 G C -2.070 172.942 174.900 0.187 0.000 1.303 338 G CA -0.363 44.677 45.100 -0.100 0.000 0.825 338 G HN 0.034 nan 8.290 nan 0.000 0.484 339 V N -0.007 119.766 119.914 -0.235 0.000 2.808 339 V HA 0.675 4.797 4.120 0.003 0.000 0.308 339 V C -0.769 175.344 176.094 0.032 0.000 1.099 339 V CA -0.862 61.470 62.300 0.053 0.000 0.920 339 V CB 1.610 33.462 31.823 0.048 0.000 1.014 339 V HN 0.794 nan 8.190 nan 0.000 0.425 340 L N 7.192 128.559 121.223 0.240 0.000 2.410 340 L HA 0.460 4.801 4.340 0.003 0.000 0.273 340 L C 0.210 177.174 176.870 0.157 0.000 1.144 340 L CA 0.195 55.192 54.840 0.263 0.000 0.863 340 L CB 0.789 42.996 42.059 0.246 0.000 1.140 340 L HN 0.703 nan 8.230 nan 0.000 0.463 341 I N -0.213 120.449 120.570 0.154 0.000 3.133 341 I HA 0.503 4.675 4.170 0.003 0.000 0.311 341 I C 0.691 176.885 176.117 0.128 0.000 1.072 341 I CA -0.914 60.464 61.300 0.130 0.000 1.015 341 I CB 1.817 39.893 38.000 0.127 0.000 1.233 341 I HN 0.547 nan 8.210 nan 0.000 0.473 342 S N 1.805 117.576 115.700 0.119 0.000 3.550 342 S HA -0.226 4.246 4.470 0.003 0.000 0.372 342 S C 0.454 175.113 174.600 0.098 0.000 0.966 342 S CA 1.485 59.748 58.200 0.105 0.000 1.229 342 S CB -1.661 61.591 63.200 0.086 0.000 0.917 342 S HN 1.042 nan 8.310 nan 0.000 0.496 343 E N -1.741 118.518 120.200 0.098 0.000 2.791 343 E HA -0.226 4.126 4.350 0.003 0.000 0.271 343 E C 1.046 177.698 176.600 0.087 0.000 1.044 343 E CA 1.000 57.450 56.400 0.083 0.000 0.814 343 E CB -1.921 27.822 29.700 0.072 0.000 1.400 343 E HN 1.790 nan 8.360 nan 0.000 0.423 344 G N -0.470 108.394 108.800 0.108 0.000 2.217 344 G HA2 -0.423 3.539 3.960 0.003 0.000 0.246 344 G HA3 -0.423 3.539 3.960 0.003 0.000 0.246 344 G C 0.703 175.678 174.900 0.126 0.000 0.990 344 G CA 0.488 45.659 45.100 0.119 0.000 0.627 344 G HN 0.382 nan 8.290 nan 0.000 0.522 345 Q N 0.231 120.102 119.800 0.118 0.000 2.436 345 Q HA 0.325 4.667 4.340 0.003 0.000 0.209 345 Q C 1.428 177.531 176.000 0.171 0.000 0.965 345 Q CA 0.803 56.680 55.803 0.123 0.000 0.910 345 Q CB 0.256 29.051 28.738 0.095 0.000 0.980 345 Q HN 0.693 nan 8.270 nan 0.000 0.491 346 G N -0.284 108.631 108.800 0.193 0.000 2.605 346 G HA2 0.527 4.489 3.960 0.003 0.000 0.296 346 G HA3 0.527 4.489 3.960 0.003 0.000 0.296 346 G C -2.010 173.071 174.900 0.303 0.000 1.304 346 G CA -0.530 44.719 45.100 0.247 0.000 0.941 346 G HN 0.084 nan 8.290 nan 0.000 0.475 347 F N 1.181 121.205 119.950 0.124 0.000 2.579 347 F HA 0.662 5.192 4.527 0.006 0.000 0.325 347 F C -0.445 175.427 175.800 0.120 0.000 1.162 347 F CA -1.070 56.996 58.000 0.109 0.000 0.946 347 F CB 2.070 41.111 39.000 0.069 0.000 1.211 347 F HN 0.389 nan 8.300 nan 0.000 0.447 348 M N 6.012 125.384 119.600 -0.381 0.000 2.180 348 M HA 0.335 4.816 4.480 0.003 0.000 0.350 348 M C -0.023 176.014 176.300 -0.438 0.000 1.125 348 M CA -0.534 54.634 55.300 -0.220 0.000 1.031 348 M CB 1.408 34.029 32.600 0.035 0.000 1.623 348 M HN 0.791 nan 8.290 nan 0.000 0.451 349 T N 0.836 115.264 114.554 -0.211 0.000 2.860 349 T HA 0.210 4.561 4.350 0.003 0.000 0.299 349 T C 0.934 175.573 174.700 -0.102 0.000 1.045 349 T CA -0.465 61.539 62.100 -0.159 0.000 1.071 349 T CB 1.119 70.010 68.868 0.038 0.000 0.985 349 T HN 0.900 nan 8.240 nan 0.000 0.537 350 R N 0.401 120.724 120.500 -0.294 0.000 2.092 350 R HA -0.095 4.246 4.340 0.003 0.000 0.231 350 R C 2.203 178.342 176.300 -0.268 0.000 1.119 350 R CA 1.526 57.262 56.100 -0.606 0.000 0.970 350 R CB -0.302 29.384 30.300 -1.023 0.000 0.864 350 R HN 0.853 nan 8.270 nan 0.000 0.440 351 E N -0.324 119.801 120.200 -0.126 0.000 2.204 351 E HA -0.180 4.172 4.350 0.003 0.000 0.194 351 E C 1.426 178.060 176.600 0.056 0.000 0.989 351 E CA 1.050 57.431 56.400 -0.031 0.000 0.824 351 E CB -0.230 29.477 29.700 0.012 0.000 0.756 351 E HN 0.376 nan 8.360 nan 0.000 0.477 352 F N 0.238 120.168 119.950 -0.034 0.000 2.128 352 F HA 0.003 4.532 4.527 0.002 0.000 0.295 352 F C 1.595 177.394 175.800 -0.003 0.000 1.100 352 F CA 1.120 59.120 58.000 0.000 0.000 1.260 352 F CB -0.243 38.768 39.000 0.019 0.000 1.009 352 F HN 0.002 nan 8.300 nan 0.000 0.476 353 L N 0.334 121.479 121.223 -0.130 0.000 2.131 353 L HA -0.197 4.145 4.340 0.003 0.000 0.210 353 L C 2.434 179.181 176.870 -0.204 0.000 1.092 353 L CA 1.537 56.247 54.840 -0.217 0.000 0.759 353 L CB -0.630 41.406 42.059 -0.038 0.000 0.903 353 L HN 0.114 nan 8.230 nan 0.000 0.435 354 K N -0.104 120.211 120.400 -0.142 0.000 2.432 354 K HA -0.071 4.251 4.320 0.003 0.000 0.196 354 K C 1.920 178.467 176.600 -0.089 0.000 1.038 354 K CA 1.011 57.237 56.287 -0.101 0.000 0.986 354 K CB 0.186 32.636 32.500 -0.083 0.000 0.782 354 K HN 0.299 nan 8.250 nan 0.000 0.485 355 S N -0.045 115.578 115.700 -0.128 0.000 2.575 355 S HA 0.160 4.632 4.470 0.003 0.000 0.215 355 S C 0.615 175.136 174.600 -0.132 0.000 0.966 355 S CA -0.554 57.586 58.200 -0.099 0.000 0.911 355 S CB -0.243 62.922 63.200 -0.060 0.000 0.780 355 S HN 0.096 nan 8.310 nan 0.000 0.514 356 L N 2.078 123.196 121.223 -0.175 0.000 2.473 356 L HA 0.266 4.608 4.340 0.003 0.000 0.268 356 L C 1.212 178.080 176.870 -0.003 0.000 1.215 356 L CA -0.598 54.168 54.840 -0.125 0.000 0.823 356 L CB 0.277 42.291 42.059 -0.074 0.000 1.099 356 L HN 0.261 nan 8.230 nan 0.000 0.483 357 R N 2.100 122.611 120.500 0.018 0.000 2.566 357 R HA -0.098 4.244 4.340 0.003 0.000 0.273 357 R C 0.795 177.178 176.300 0.138 0.000 0.981 357 R CA -0.239 55.897 56.100 0.060 0.000 1.091 357 R CB 0.440 30.758 30.300 0.030 0.000 0.924 357 R HN 0.571 nan 8.270 nan 0.000 0.411 358 K N 3.305 123.753 120.400 0.080 0.000 2.227 358 K HA -0.269 4.053 4.320 0.003 0.000 0.199 358 K C -0.826 175.805 176.600 0.052 0.000 0.720 358 K CA 2.516 58.838 56.287 0.058 0.000 1.122 358 K CB -2.332 30.194 32.500 0.043 0.000 0.940 358 K HN 0.640 nan 8.250 nan 0.000 0.659 359 P HA -0.027 nan 4.420 nan 0.000 0.217 359 P C 1.549 178.793 177.300 -0.093 0.000 1.154 359 P CA 1.244 64.276 63.100 -0.113 0.000 0.841 359 P CB -0.164 31.348 31.700 -0.313 0.000 0.790 360 F N 0.726 120.698 119.950 0.037 0.000 2.771 360 F HA 0.166 4.695 4.527 0.002 0.000 0.299 360 F C 2.232 178.149 175.800 0.195 0.000 1.177 360 F CA 0.949 59.069 58.000 0.201 0.000 1.450 360 F CB -1.172 37.901 39.000 0.122 0.000 1.114 360 F HN -0.014 nan 8.300 nan 0.000 0.587 361 G N -0.161 108.763 108.800 0.207 0.000 3.314 361 G HA2 0.111 4.072 3.960 0.003 0.000 0.238 361 G HA3 0.111 4.072 3.960 0.003 0.000 0.238 361 G C 0.079 174.987 174.900 0.013 0.000 1.184 361 G CA 0.336 45.474 45.100 0.064 0.000 0.806 361 G HN 0.469 nan 8.290 nan 0.000 0.536 362 D N -1.675 118.753 120.400 0.046 0.000 2.530 362 D HA -0.011 4.630 4.640 0.003 0.000 0.290 362 D C 1.232 177.570 176.300 0.063 0.000 1.398 362 D CA -0.610 53.403 54.000 0.022 0.000 0.848 362 D CB -0.944 39.872 40.800 0.028 0.000 1.279 362 D HN 0.240 nan 8.370 nan 0.000 0.483 363 F N -0.064 119.924 119.950 0.064 0.000 2.558 363 F HA 0.293 4.821 4.527 0.003 0.000 0.298 363 F C 1.492 177.381 175.800 0.149 0.000 1.119 363 F CA 0.437 58.490 58.000 0.089 0.000 1.451 363 F CB -0.159 38.893 39.000 0.087 0.000 1.091 363 F HN -0.137 nan 8.300 nan 0.000 0.563 364 M N 0.388 119.738 119.600 -0.417 0.000 2.486 364 M HA 0.048 4.530 4.480 0.003 0.000 0.264 364 M C 2.009 178.379 176.300 0.117 0.000 1.125 364 M CA 0.746 55.918 55.300 -0.213 0.000 1.144 364 M CB -0.797 31.651 32.600 -0.254 0.000 1.353 364 M HN 0.229 nan 8.290 nan 0.000 0.466 365 E N 1.091 121.369 120.200 0.130 0.000 2.065 365 E HA -0.164 4.188 4.350 0.003 0.000 0.201 365 E C -0.943 175.764 176.600 0.178 0.000 1.016 365 E CA 2.021 58.539 56.400 0.196 0.000 0.818 365 E CB -1.287 28.463 29.700 0.083 0.000 0.749 365 E HN 0.211 nan 8.360 nan 0.000 0.453 366 P HA -0.180 nan 4.420 nan 0.000 0.216 366 P C 0.825 178.163 177.300 0.063 0.000 1.150 366 P CA 1.784 64.921 63.100 0.062 0.000 0.843 366 P CB 0.001 31.704 31.700 0.004 0.000 0.787 367 K N -1.170 119.229 120.400 -0.001 0.000 2.057 367 K HA -0.090 4.232 4.320 0.003 0.000 0.207 367 K C 2.032 178.653 176.600 0.036 0.000 1.049 367 K CA 1.433 57.689 56.287 -0.051 0.000 0.931 367 K CB -1.405 30.990 32.500 -0.174 0.000 0.714 367 K HN 0.228 nan 8.250 nan 0.000 0.440 368 F N 2.206 122.207 119.950 0.085 0.000 2.134 368 F HA -0.109 4.419 4.527 0.001 0.000 0.299 368 F C 2.394 178.248 175.800 0.090 0.000 1.097 368 F CA 1.284 59.332 58.000 0.081 0.000 1.264 368 F CB -0.404 38.621 39.000 0.041 0.000 1.001 368 F HN 0.146 nan 8.300 nan 0.000 0.479 369 E N -0.714 119.653 120.200 0.278 0.000 2.110 369 E HA -0.252 4.100 4.350 0.003 0.000 0.193 369 E C 2.050 178.764 176.600 0.189 0.000 0.988 369 E CA 1.451 57.966 56.400 0.191 0.000 0.804 369 E CB -0.444 29.347 29.700 0.151 0.000 0.745 369 E HN 0.444 nan 8.360 nan 0.000 0.458 370 F N 1.375 121.369 119.950 0.073 0.000 2.206 370 F HA -0.030 4.500 4.527 0.005 0.000 0.298 370 F C 2.180 178.054 175.800 0.123 0.000 1.090 370 F CA 1.163 59.206 58.000 0.072 0.000 1.323 370 F CB -0.262 38.741 39.000 0.004 0.000 1.028 370 F HN -0.079 nan 8.300 nan 0.000 0.492 371 A N 0.162 123.017 122.820 0.059 0.000 1.908 371 A HA -0.133 4.189 4.320 0.003 0.000 0.218 371 A C 2.303 179.890 177.584 0.003 0.000 1.181 371 A CA 2.077 54.114 52.037 0.000 0.000 0.627 371 A CB -1.418 17.639 19.000 0.096 0.000 0.818 371 A HN 0.286 nan 8.150 nan 0.000 0.445 372 V N -0.023 119.924 119.914 0.056 0.000 2.261 372 V HA -0.286 3.836 4.120 0.003 0.000 0.246 372 V C 2.497 178.579 176.094 -0.020 0.000 1.047 372 V CA 2.470 64.796 62.300 0.044 0.000 1.015 372 V CB -0.661 31.206 31.823 0.073 0.000 0.642 372 V HN 0.550 nan 8.190 nan 0.000 0.446 373 K N -1.023 119.349 120.400 -0.047 0.000 2.057 373 K HA -0.133 4.188 4.320 0.003 0.000 0.206 373 K C 2.084 178.594 176.600 -0.151 0.000 1.050 373 K CA 1.631 57.873 56.287 -0.076 0.000 0.935 373 K CB -0.297 32.180 32.500 -0.039 0.000 0.715 373 K HN 0.411 nan 8.250 nan 0.000 0.439 374 F N 2.510 122.201 119.950 -0.432 0.000 2.146 374 F HA -0.153 4.376 4.527 0.002 0.000 0.298 374 F C 1.641 177.278 175.800 -0.272 0.000 1.096 374 F CA 1.301 59.011 58.000 -0.483 0.000 1.275 374 F CB -0.061 38.369 39.000 -0.949 0.000 1.008 374 F HN 0.027 nan 8.300 nan 0.000 0.480 375 N N 0.671 119.312 118.700 -0.098 0.000 2.453 375 N HA -0.090 4.652 4.740 0.003 0.000 0.183 375 N C 1.869 177.284 175.510 -0.158 0.000 1.041 375 N CA 0.988 53.983 53.050 -0.092 0.000 0.900 375 N CB -0.562 37.934 38.487 0.015 0.000 0.961 375 N HN 0.397 nan 8.380 nan 0.000 0.443 376 A N 0.747 123.465 122.820 -0.170 0.000 2.070 376 A HA -0.029 4.292 4.320 0.003 0.000 0.220 376 A C 2.115 179.578 177.584 -0.202 0.000 1.159 376 A CA 0.646 52.595 52.037 -0.147 0.000 0.656 376 A CB -0.486 18.443 19.000 -0.119 0.000 0.800 376 A HN 0.234 nan 8.150 nan 0.000 0.453 377 L N -1.265 119.758 121.223 -0.334 0.000 2.362 377 L HA -0.083 4.259 4.340 0.003 0.000 0.219 377 L C 0.467 177.144 176.870 -0.321 0.000 1.134 377 L CA 0.955 55.566 54.840 -0.383 0.000 0.807 377 L CB -0.723 40.976 42.059 -0.600 0.000 0.927 377 L HN 0.496 nan 8.230 nan 0.000 0.447 378 E N 0.288 120.342 120.200 -0.243 0.000 2.476 378 E HA -0.206 4.145 4.350 0.003 0.000 0.251 378 E C -0.196 176.350 176.600 -0.090 0.000 1.130 378 E CA -0.018 56.310 56.400 -0.120 0.000 0.736 378 E CB -1.598 28.075 29.700 -0.045 0.000 1.298 378 E HN 0.439 nan 8.360 nan 0.000 0.400 379 L N 0.991 122.101 121.223 -0.190 0.000 2.452 379 L HA 0.192 4.534 4.340 0.003 0.000 0.267 379 L C 0.970 177.845 176.870 0.010 0.000 1.188 379 L CA 0.075 54.843 54.840 -0.120 0.000 0.821 379 L CB 0.199 42.150 42.059 -0.180 0.000 1.102 379 L HN 0.137 nan 8.230 nan 0.000 0.470 380 D N -1.318 119.109 120.400 0.045 0.000 2.506 380 D HA 0.152 4.794 4.640 0.003 0.000 0.254 380 D C 0.260 176.554 176.300 -0.009 0.000 1.089 380 D CA -0.661 53.357 54.000 0.029 0.000 1.050 380 D CB 0.659 41.463 40.800 0.007 0.000 1.221 380 D HN 0.338 nan 8.370 nan 0.000 0.589 381 D N -0.531 119.875 120.400 0.010 0.000 2.149 381 D HA -0.185 4.457 4.640 0.003 0.000 0.198 381 D C 1.963 178.131 176.300 -0.220 0.000 0.990 381 D CA 2.117 56.072 54.000 -0.076 0.000 0.839 381 D CB -0.251 40.694 40.800 0.243 0.000 0.948 381 D HN 0.503 nan 8.370 nan 0.000 0.460 382 S N 0.699 116.233 115.700 -0.277 0.000 2.402 382 S HA -0.145 4.327 4.470 0.003 0.000 0.229 382 S C 1.509 176.009 174.600 -0.166 0.000 1.021 382 S CA 0.928 58.868 58.200 -0.433 0.000 0.974 382 S CB -0.038 62.686 63.200 -0.794 0.000 0.800 382 S HN 0.076 nan 8.310 nan 0.000 0.484 383 D N 2.104 122.445 120.400 -0.099 0.000 2.091 383 D HA 0.037 4.679 4.640 0.003 0.000 0.199 383 D C 2.105 178.432 176.300 0.044 0.000 0.980 383 D CA 1.048 55.047 54.000 -0.002 0.000 0.831 383 D CB -0.521 40.291 40.800 0.019 0.000 0.987 383 D HN 0.355 nan 8.370 nan 0.000 0.460 384 L N 1.101 122.326 121.223 0.004 0.000 2.043 384 L HA -0.218 4.123 4.340 0.003 0.000 0.212 384 L C 2.625 179.509 176.870 0.022 0.000 1.075 384 L CA 1.253 56.141 54.840 0.081 0.000 0.752 384 L CB -0.521 41.544 42.059 0.009 0.000 0.891 384 L HN -0.019 nan 8.230 nan 0.000 0.432 385 A N 0.319 123.006 122.820 -0.223 0.000 1.948 385 A HA -0.209 4.113 4.320 0.003 0.000 0.220 385 A C 2.167 179.877 177.584 0.210 0.000 1.177 385 A CA 1.887 53.874 52.037 -0.083 0.000 0.636 385 A CB -0.666 18.280 19.000 -0.089 0.000 0.815 385 A HN 0.450 nan 8.150 nan 0.000 0.449 386 I N -2.398 118.289 120.570 0.195 0.000 2.406 386 I HA -0.095 4.077 4.170 0.003 0.000 0.249 386 I C 2.317 178.601 176.117 0.278 0.000 1.122 386 I CA 0.959 62.400 61.300 0.236 0.000 1.431 386 I CB -0.426 37.687 38.000 0.190 0.000 1.087 386 I HN 0.366 nan 8.210 nan 0.000 0.424 387 F N 2.277 122.308 119.950 0.134 0.000 2.126 387 F HA -0.218 4.310 4.527 0.002 0.000 0.299 387 F C 2.340 178.228 175.800 0.147 0.000 1.096 387 F CA 1.464 59.553 58.000 0.148 0.000 1.255 387 F CB -0.275 38.816 39.000 0.152 0.000 0.997 387 F HN -0.107 nan 8.300 nan 0.000 0.479 388 I N 0.767 121.340 120.570 0.005 0.000 2.208 388 I HA -0.284 3.888 4.170 0.003 0.000 0.245 388 I C 2.689 178.831 176.117 0.040 0.000 1.097 388 I CA 1.539 62.796 61.300 -0.071 0.000 1.363 388 I CB -1.970 36.056 38.000 0.044 0.000 1.051 388 I HN 0.254 nan 8.210 nan 0.000 0.413 389 A N 0.067 123.003 122.820 0.194 0.000 1.930 389 A HA -0.117 4.205 4.320 0.003 0.000 0.217 389 A C 2.514 180.144 177.584 0.076 0.000 1.175 389 A CA 1.370 53.510 52.037 0.171 0.000 0.627 389 A CB -0.804 18.319 19.000 0.205 0.000 0.815 389 A HN 0.250 nan 8.150 nan 0.000 0.443 390 V N 0.246 120.197 119.914 0.061 0.000 2.427 390 V HA -0.234 3.887 4.120 0.003 0.000 0.248 390 V C 2.375 178.456 176.094 -0.022 0.000 1.051 390 V CA 1.794 64.129 62.300 0.058 0.000 1.048 390 V CB -0.567 31.343 31.823 0.143 0.000 0.666 390 V HN 0.574 nan 8.190 nan 0.000 0.456 391 I N -0.404 120.073 120.570 -0.154 0.000 2.179 391 I HA -0.257 3.915 4.170 0.003 0.000 0.242 391 I C 2.268 178.356 176.117 -0.048 0.000 1.088 391 I CA 1.816 63.020 61.300 -0.161 0.000 1.357 391 I CB -0.285 37.539 38.000 -0.295 0.000 1.051 391 I HN 0.241 nan 8.210 nan 0.000 0.409 392 I N 0.403 120.957 120.570 -0.027 0.000 2.315 392 I HA -0.210 3.962 4.170 0.003 0.000 0.248 392 I C 1.015 177.181 176.117 0.081 0.000 1.117 392 I CA 0.873 62.181 61.300 0.013 0.000 1.404 392 I CB -0.057 37.911 38.000 -0.053 0.000 1.071 392 I HN 0.159 nan 8.210 nan 0.000 0.419 393 L N 1.206 122.478 121.223 0.083 0.000 2.796 393 L HA 0.170 4.511 4.340 0.003 0.000 0.235 393 L C 1.414 178.330 176.870 0.076 0.000 1.344 393 L CA 0.441 55.349 54.840 0.114 0.000 1.245 393 L CB -0.514 41.619 42.059 0.123 0.000 1.556 393 L HN 0.109 nan 8.230 nan 0.000 0.423 394 S N 0.868 116.604 115.700 0.060 0.000 2.326 394 S HA 0.138 4.610 4.470 0.003 0.000 0.211 394 S C 1.688 176.303 174.600 0.024 0.000 1.031 394 S CA 1.277 59.498 58.200 0.035 0.000 0.985 394 S CB 0.157 63.368 63.200 0.018 0.000 0.961 394 S HN 0.745 nan 8.310 nan 0.000 0.436 395 G N 0.539 109.344 108.800 0.009 0.000 2.254 395 G HA2 -0.206 3.756 3.960 0.003 0.000 0.225 395 G HA3 -0.206 3.756 3.960 0.003 0.000 0.225 395 G C 0.302 175.184 174.900 -0.031 0.000 1.003 395 G CA 0.530 45.627 45.100 -0.004 0.000 0.622 395 G HN 0.495 nan 8.290 nan 0.000 0.507 396 D N 0.881 121.255 120.400 -0.043 0.000 2.350 396 D HA 0.180 4.822 4.640 0.003 0.000 0.213 396 D C 1.349 177.569 176.300 -0.134 0.000 1.031 396 D CA -0.130 53.832 54.000 -0.064 0.000 0.861 396 D CB 0.175 40.950 40.800 -0.042 0.000 0.926 396 D HN 0.254 nan 8.370 nan 0.000 0.520 397 R N 1.612 122.005 120.500 -0.179 0.000 2.570 397 R HA 0.157 4.499 4.340 0.003 0.000 0.277 397 R C -2.352 173.722 176.300 -0.377 0.000 1.039 397 R CA -1.624 54.235 56.100 -0.401 0.000 1.065 397 R CB -0.924 29.175 30.300 -0.335 0.000 0.964 397 R HN 0.023 nan 8.270 nan 0.000 0.428 398 P HA 0.073 nan 4.420 nan 0.000 0.267 398 P C 0.543 177.780 177.300 -0.105 0.000 1.209 398 P CA 0.674 63.625 63.100 -0.248 0.000 0.763 398 P CB 0.602 32.190 31.700 -0.187 0.000 0.816 399 G N 2.179 110.954 108.800 -0.041 0.000 2.141 399 G HA2 -0.224 3.738 3.960 0.003 0.000 0.242 399 G HA3 -0.224 3.738 3.960 0.003 0.000 0.242 399 G C -0.089 174.812 174.900 0.002 0.000 0.982 399 G CA -0.567 44.536 45.100 0.004 0.000 0.662 399 G HN 0.441 nan 8.290 nan 0.000 0.527 400 L N 0.500 121.711 121.223 -0.021 0.000 2.380 400 L HA 0.382 4.724 4.340 0.003 0.000 0.273 400 L C 2.036 178.898 176.870 -0.013 0.000 1.138 400 L CA -0.668 54.164 54.840 -0.014 0.000 0.832 400 L CB 0.816 42.861 42.059 -0.024 0.000 1.124 400 L HN 0.098 nan 8.230 nan 0.000 0.454 401 L N 2.213 123.429 121.223 -0.012 0.000 2.084 401 L HA 0.040 4.381 4.340 0.003 0.000 0.202 401 L C 0.446 177.307 176.870 -0.015 0.000 1.074 401 L CA 0.922 55.754 54.840 -0.013 0.000 0.757 401 L CB -0.151 41.900 42.059 -0.014 0.000 0.918 401 L HN 0.660 nan 8.230 nan 0.000 0.444 402 N N -0.146 118.543 118.700 -0.020 0.000 2.707 402 N HA 0.194 4.935 4.740 0.003 0.000 0.235 402 N C 0.671 176.172 175.510 -0.016 0.000 1.028 402 N CA -0.380 52.658 53.050 -0.019 0.000 0.906 402 N CB 2.096 40.567 38.487 -0.025 0.000 1.131 402 N HN -0.104 nan 8.380 nan 0.000 0.509 403 V N 1.843 121.750 119.914 -0.011 0.000 2.270 403 V HA -0.224 3.898 4.120 0.003 0.000 0.245 403 V C 2.436 178.529 176.094 -0.001 0.000 1.043 403 V CA 1.384 63.680 62.300 -0.007 0.000 1.014 403 V CB -0.229 31.590 31.823 -0.007 0.000 0.645 403 V HN 0.584 nan 8.190 nan 0.000 0.447 404 K N 0.141 120.540 120.400 -0.001 0.000 2.059 404 K HA -0.179 4.142 4.320 0.003 0.000 0.212 404 K C 0.269 176.872 176.600 0.005 0.000 1.050 404 K CA 2.400 58.689 56.287 0.003 0.000 0.927 404 K CB -1.791 30.709 32.500 0.001 0.000 0.714 404 K HN 0.448 nan 8.250 nan 0.000 0.447 405 P HA -0.121 nan 4.420 nan 0.000 0.220 405 P C 1.647 178.951 177.300 0.007 0.000 1.148 405 P CA 1.277 64.375 63.100 -0.003 0.000 0.803 405 P CB -0.063 31.627 31.700 -0.017 0.000 0.782 406 I N 0.058 120.633 120.570 0.009 0.000 2.406 406 I HA -0.131 4.041 4.170 0.003 0.000 0.249 406 I C 2.489 178.629 176.117 0.039 0.000 1.122 406 I CA 1.171 62.488 61.300 0.028 0.000 1.431 406 I CB -0.550 37.466 38.000 0.026 0.000 1.087 406 I HN -0.060 nan 8.210 nan 0.000 0.424 407 E N 0.819 121.036 120.200 0.030 0.000 2.106 407 E HA -0.198 4.154 4.350 0.003 0.000 0.192 407 E C 1.539 178.163 176.600 0.039 0.000 0.984 407 E CA 1.032 57.453 56.400 0.035 0.000 0.806 407 E CB -0.031 29.685 29.700 0.026 0.000 0.750 407 E HN 0.441 nan 8.360 nan 0.000 0.458 408 D N 0.821 121.240 120.400 0.031 0.000 2.144 408 D HA -0.127 4.515 4.640 0.003 0.000 0.199 408 D C 1.984 178.308 176.300 0.040 0.000 0.984 408 D CA 0.851 54.870 54.000 0.031 0.000 0.834 408 D CB -0.100 40.713 40.800 0.021 0.000 0.955 408 D HN 0.214 nan 8.370 nan 0.000 0.465 409 I N 0.572 121.169 120.570 0.046 0.000 2.163 409 I HA -0.242 3.930 4.170 0.003 0.000 0.240 409 I C 2.630 178.790 176.117 0.072 0.000 1.081 409 I CA 0.891 62.226 61.300 0.058 0.000 1.353 409 I CB -0.288 37.754 38.000 0.071 0.000 1.054 409 I HN -0.032 nan 8.210 nan 0.000 0.407 410 Q N 0.853 120.698 119.800 0.076 0.000 2.181 410 Q HA -0.304 4.037 4.340 0.003 0.000 0.205 410 Q C 1.734 177.790 176.000 0.094 0.000 0.980 410 Q CA 2.272 58.127 55.803 0.088 0.000 0.862 410 Q CB -0.069 28.718 28.738 0.081 0.000 0.905 410 Q HN 0.468 nan 8.270 nan 0.000 0.429 411 D N 0.038 120.485 120.400 0.078 0.000 2.104 411 D HA -0.208 4.434 4.640 0.003 0.000 0.194 411 D C 1.705 178.051 176.300 0.077 0.000 0.994 411 D CA 1.639 55.686 54.000 0.078 0.000 0.830 411 D CB -0.286 40.549 40.800 0.059 0.000 0.959 411 D HN 0.248 nan 8.370 nan 0.000 0.452 412 N N -0.577 118.162 118.700 0.064 0.000 2.120 412 N HA -0.084 4.657 4.740 0.003 0.000 0.188 412 N C 1.846 177.398 175.510 0.070 0.000 1.024 412 N CA 0.949 54.032 53.050 0.055 0.000 0.852 412 N CB -0.259 38.256 38.487 0.046 0.000 1.003 412 N HN 0.271 nan 8.380 nan 0.000 0.424 413 L N -0.087 121.190 121.223 0.090 0.000 2.083 413 L HA -0.110 4.231 4.340 0.003 0.000 0.209 413 L C 2.189 179.140 176.870 0.134 0.000 1.083 413 L CA 0.689 55.597 54.840 0.113 0.000 0.752 413 L CB -0.362 41.772 42.059 0.125 0.000 0.899 413 L HN 0.225 nan 8.230 nan 0.000 0.433 414 L N -0.956 120.358 121.223 0.152 0.000 2.093 414 L HA -0.225 4.116 4.340 0.003 0.000 0.208 414 L C 2.699 179.612 176.870 0.072 0.000 1.085 414 L CA 1.221 56.192 54.840 0.217 0.000 0.755 414 L CB -0.403 41.819 42.059 0.271 0.000 0.904 414 L HN 0.318 nan 8.230 nan 0.000 0.435 415 Q N -0.502 119.318 119.800 0.033 0.000 2.084 415 Q HA -0.206 4.136 4.340 0.003 0.000 0.202 415 Q C 2.428 178.386 176.000 -0.068 0.000 0.978 415 Q CA 1.653 57.430 55.803 -0.043 0.000 0.844 415 Q CB -0.228 28.505 28.738 -0.007 0.000 0.898 415 Q HN 0.573 nan 8.270 nan 0.000 0.426 416 A N 0.667 123.484 122.820 -0.005 0.000 1.933 416 A HA -0.173 4.149 4.320 0.003 0.000 0.218 416 A C 2.001 179.580 177.584 -0.007 0.000 1.175 416 A CA 1.144 53.185 52.037 0.007 0.000 0.628 416 A CB -0.547 18.486 19.000 0.055 0.000 0.814 416 A HN 0.366 nan 8.150 nan 0.000 0.444 417 L N 0.051 121.285 121.223 0.020 0.000 2.093 417 L HA -0.091 4.250 4.340 0.003 0.000 0.208 417 L C 2.218 179.006 176.870 -0.137 0.000 1.085 417 L CA 2.618 57.486 54.840 0.047 0.000 0.755 417 L CB -0.576 41.623 42.059 0.235 0.000 0.904 417 L HN 0.604 nan 8.230 nan 0.000 0.435 418 E N -0.676 119.239 120.200 -0.475 0.000 2.031 418 E HA -0.275 4.077 4.350 0.003 0.000 0.193 418 E C 2.190 178.573 176.600 -0.361 0.000 0.994 418 E CA 1.645 57.524 56.400 -0.868 0.000 0.800 418 E CB -0.305 28.728 29.700 -1.112 0.000 0.752 418 E HN 0.429 nan 8.360 nan 0.000 0.447 419 L N 1.370 122.456 121.223 -0.228 0.000 1.989 419 L HA -0.232 4.110 4.340 0.003 0.000 0.211 419 L C 2.563 179.387 176.870 -0.078 0.000 1.071 419 L CA 2.352 57.118 54.840 -0.122 0.000 0.749 419 L CB -0.920 41.090 42.059 -0.082 0.000 0.890 419 L HN 0.231 nan 8.230 nan 0.000 0.431 420 Q N -0.371 119.395 119.800 -0.058 0.000 2.112 420 Q HA -0.222 4.120 4.340 0.003 0.000 0.206 420 Q C 2.052 178.058 176.000 0.010 0.000 0.987 420 Q CA 2.423 58.213 55.803 -0.022 0.000 0.858 420 Q CB -0.602 28.136 28.738 -0.001 0.000 0.905 420 Q HN 0.641 nan 8.270 nan 0.000 0.420 421 L N -0.118 121.113 121.223 0.013 0.000 2.109 421 L HA -0.103 4.239 4.340 0.003 0.000 0.207 421 L C 2.622 179.535 176.870 0.072 0.000 1.086 421 L CA 1.456 56.344 54.840 0.080 0.000 0.760 421 L CB -0.549 41.531 42.059 0.034 0.000 0.910 421 L HN 0.257 nan 8.230 nan 0.000 0.437 422 K N 0.825 121.222 120.400 -0.005 0.000 2.026 422 K HA -0.173 4.149 4.320 0.003 0.000 0.208 422 K C 2.136 178.732 176.600 -0.007 0.000 1.048 422 K CA 1.381 57.661 56.287 -0.011 0.000 0.929 422 K CB -0.045 32.427 32.500 -0.047 0.000 0.713 422 K HN 0.215 nan 8.250 nan 0.000 0.439 423 L N 0.521 121.730 121.223 -0.023 0.000 2.072 423 L HA -0.135 4.207 4.340 0.003 0.000 0.205 423 L C 2.298 179.129 176.870 -0.066 0.000 1.079 423 L CA 1.078 55.895 54.840 -0.039 0.000 0.752 423 L CB -0.502 41.531 42.059 -0.043 0.000 0.906 423 L HN 0.264 nan 8.230 nan 0.000 0.436 424 N N -0.692 117.966 118.700 -0.070 0.000 2.416 424 N HA -0.104 4.637 4.740 0.003 0.000 0.177 424 N C 0.141 175.382 175.510 -0.448 0.000 1.036 424 N CA 0.814 53.736 53.050 -0.214 0.000 0.901 424 N CB 0.127 38.508 38.487 -0.178 0.000 0.976 424 N HN 0.366 nan 8.380 nan 0.000 0.444 425 H N -1.058 117.979 119.070 -0.054 0.000 2.439 425 H HA 0.256 4.816 4.556 0.007 0.000 0.230 425 H C -1.761 173.543 175.328 -0.041 0.000 1.420 425 H CA -1.360 54.658 56.048 -0.050 0.000 1.305 425 H CB 1.270 30.997 29.762 -0.057 0.000 1.667 425 H HN 0.164 nan 8.280 nan 0.000 0.515 426 P HA -0.257 nan 4.420 nan 0.000 0.217 426 P C 1.128 178.437 177.300 0.014 0.000 1.148 426 P CA 1.509 64.612 63.100 0.006 0.000 0.834 426 P CB 0.649 32.338 31.700 -0.019 0.000 0.783 427 E N -0.434 119.778 120.200 0.020 0.000 2.400 427 E HA 0.027 4.379 4.350 0.003 0.000 0.195 427 E C 0.667 177.280 176.600 0.021 0.000 1.012 427 E CA 0.155 56.564 56.400 0.015 0.000 0.875 427 E CB -0.695 29.009 29.700 0.007 0.000 0.859 427 E HN 0.004 nan 8.360 nan 0.000 0.498 428 S N 1.566 117.292 115.700 0.044 0.000 2.494 428 S HA 0.137 4.609 4.470 0.003 0.000 0.312 428 S C -0.178 174.424 174.600 0.003 0.000 1.121 428 S CA -0.220 57.988 58.200 0.013 0.000 1.068 428 S CB -0.211 62.987 63.200 -0.002 0.000 1.141 428 S HN 0.243 nan 8.310 nan 0.000 0.527 429 S N 3.991 119.689 115.700 -0.004 0.000 2.498 429 S HA 0.082 4.554 4.470 0.003 0.000 0.281 429 S C 0.511 175.110 174.600 -0.001 0.000 1.265 429 S CA 0.056 58.257 58.200 0.001 0.000 1.071 429 S CB -0.015 63.184 63.200 -0.002 0.000 0.894 429 S HN 0.805 nan 8.310 nan 0.000 0.491 430 Q N 1.743 121.555 119.800 0.021 0.000 2.481 430 Q HA -0.208 4.133 4.340 0.003 0.000 0.272 430 Q C 0.542 176.551 176.000 0.015 0.000 1.157 430 Q CA 0.571 56.395 55.803 0.035 0.000 0.935 430 Q CB -1.978 26.769 28.738 0.015 0.000 1.338 430 Q HN 0.796 nan 8.270 nan 0.000 0.494 431 L N -0.756 120.469 121.223 0.004 0.000 2.083 431 L HA -0.095 4.247 4.340 0.003 0.000 0.209 431 L C 1.800 178.662 176.870 -0.014 0.000 1.083 431 L CA 2.119 56.923 54.840 -0.060 0.000 0.752 431 L CB -0.490 41.492 42.059 -0.127 0.000 0.899 431 L HN 0.372 nan 8.230 nan 0.000 0.433 432 F N 0.535 120.429 119.950 -0.093 0.000 2.095 432 F HA -0.212 4.316 4.527 0.001 0.000 0.298 432 F C 2.307 178.078 175.800 -0.049 0.000 1.104 432 F CA 1.583 59.544 58.000 -0.066 0.000 1.232 432 F CB -0.963 38.023 39.000 -0.024 0.000 0.987 432 F HN 0.154 nan 8.300 nan 0.000 0.475 433 A N 0.549 123.297 122.820 -0.119 0.000 1.877 433 A HA -0.198 4.124 4.320 0.003 0.000 0.216 433 A C 2.283 179.768 177.584 -0.164 0.000 1.186 433 A CA 1.860 53.773 52.037 -0.208 0.000 0.620 433 A CB -0.707 18.247 19.000 -0.077 0.000 0.822 433 A HN 0.467 nan 8.150 nan 0.000 0.443 434 K N -0.839 119.491 120.400 -0.116 0.000 2.097 434 K HA -0.123 4.199 4.320 0.003 0.000 0.206 434 K C 1.882 178.395 176.600 -0.146 0.000 1.049 434 K CA 1.314 57.532 56.287 -0.114 0.000 0.933 434 K CB -0.407 32.024 32.500 -0.116 0.000 0.717 434 K HN 0.397 nan 8.250 nan 0.000 0.442 435 L N 1.615 122.713 121.223 -0.208 0.000 2.056 435 L HA -0.102 4.240 4.340 0.003 0.000 0.207 435 L C 1.936 178.692 176.870 -0.191 0.000 1.078 435 L CA 1.440 56.100 54.840 -0.299 0.000 0.749 435 L CB -0.432 41.384 42.059 -0.406 0.000 0.901 435 L HN 0.103 nan 8.230 nan 0.000 0.433 436 L N -0.902 120.217 121.223 -0.172 0.000 2.131 436 L HA -0.233 4.109 4.340 0.003 0.000 0.210 436 L C 2.614 179.499 176.870 0.025 0.000 1.092 436 L CA 1.213 56.020 54.840 -0.056 0.000 0.759 436 L CB -0.635 41.284 42.059 -0.234 0.000 0.903 436 L HN 0.437 nan 8.230 nan 0.000 0.435 437 Q N -0.172 119.621 119.800 -0.011 0.000 2.167 437 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 437 Q C 2.003 178.069 176.000 0.110 0.000 0.970 437 Q CA 0.810 56.632 55.803 0.033 0.000 0.855 437 Q CB -0.066 28.675 28.738 0.005 0.000 0.911 437 Q HN 0.359 nan 8.270 nan 0.000 0.438 438 K N 0.627 121.121 120.400 0.158 0.000 2.360 438 K HA -0.076 4.246 4.320 0.003 0.000 0.201 438 K C 1.766 178.574 176.600 0.348 0.000 1.046 438 K CA 0.944 57.423 56.287 0.320 0.000 0.940 438 K CB -0.173 32.603 32.500 0.460 0.000 0.748 438 K HN 0.343 nan 8.250 nan 0.000 0.465 439 M N 0.232 120.005 119.600 0.289 0.000 2.296 439 M HA -0.129 4.353 4.480 0.003 0.000 0.265 439 M C 2.195 178.573 176.300 0.129 0.000 1.064 439 M CA 1.750 57.191 55.300 0.234 0.000 1.109 439 M CB -0.458 32.272 32.600 0.218 0.000 1.396 439 M HN 0.185 nan 8.290 nan 0.000 0.430 440 T N -1.733 112.888 114.554 0.112 0.000 2.951 440 T HA -0.126 4.226 4.350 0.003 0.000 0.268 440 T C 1.352 176.089 174.700 0.061 0.000 1.073 440 T CA 1.240 63.384 62.100 0.072 0.000 1.134 440 T CB -0.298 68.606 68.868 0.061 0.000 0.884 440 T HN 0.349 nan 8.240 nan 0.000 0.479 441 D N 1.093 121.550 120.400 0.094 0.000 2.117 441 D HA -0.006 4.636 4.640 0.003 0.000 0.198 441 D C 2.172 178.406 176.300 -0.111 0.000 0.982 441 D CA 1.102 55.141 54.000 0.065 0.000 0.828 441 D CB -0.030 40.926 40.800 0.260 0.000 0.967 441 D HN 0.415 nan 8.370 nan 0.000 0.464 442 L N 0.796 121.936 121.223 -0.140 0.000 2.017 442 L HA -0.163 4.178 4.340 0.003 0.000 0.208 442 L C 2.718 179.537 176.870 -0.085 0.000 1.073 442 L CA 0.911 55.617 54.840 -0.224 0.000 0.745 442 L CB -0.399 41.593 42.059 -0.112 0.000 0.894 442 L HN -0.068 nan 8.230 nan 0.000 0.432 443 R N 0.209 120.702 120.500 -0.012 0.000 2.096 443 R HA -0.175 4.166 4.340 0.003 0.000 0.240 443 R C 2.273 178.576 176.300 0.006 0.000 1.139 443 R CA 1.402 57.517 56.100 0.025 0.000 0.952 443 R CB -0.668 29.655 30.300 0.039 0.000 0.854 443 R HN 0.472 nan 8.270 nan 0.000 0.436 444 Q N 0.156 119.945 119.800 -0.018 0.000 2.170 444 Q HA -0.062 4.280 4.340 0.003 0.000 0.203 444 Q C 2.317 178.279 176.000 -0.063 0.000 0.976 444 Q CA 1.055 56.844 55.803 -0.024 0.000 0.858 444 Q CB -0.290 28.439 28.738 -0.015 0.000 0.907 444 Q HN 0.430 nan 8.270 nan 0.000 0.433 445 I N -0.050 120.435 120.570 -0.141 0.000 2.252 445 I HA -0.223 3.948 4.170 0.003 0.000 0.245 445 I C 2.250 178.252 176.117 -0.190 0.000 1.102 445 I CA 0.663 61.804 61.300 -0.266 0.000 1.385 445 I CB -0.283 37.393 38.000 -0.540 0.000 1.064 445 I HN -0.034 nan 8.210 nan 0.000 0.414 446 V N 0.488 120.381 119.914 -0.036 0.000 2.255 446 V HA -0.310 3.812 4.120 0.003 0.000 0.247 446 V C 2.510 178.660 176.094 0.093 0.000 1.051 446 V CA 2.567 64.948 62.300 0.136 0.000 1.018 446 V CB -1.019 30.907 31.823 0.172 0.000 0.641 446 V HN 0.455 nan 8.190 nan 0.000 0.445 447 T N -0.634 113.949 114.554 0.048 0.000 2.622 447 T HA -0.278 4.074 4.350 0.003 0.000 0.266 447 T C 1.903 176.602 174.700 -0.002 0.000 1.047 447 T CA 1.991 64.106 62.100 0.024 0.000 1.159 447 T CB -0.303 68.576 68.868 0.019 0.000 0.863 447 T HN 0.609 nan 8.240 nan 0.000 0.422 448 E N -0.247 119.949 120.200 -0.006 0.000 2.097 448 E HA -0.271 4.080 4.350 0.003 0.000 0.196 448 E C 2.069 178.663 176.600 -0.010 0.000 1.000 448 E CA 1.552 57.944 56.400 -0.014 0.000 0.804 448 E CB -0.118 29.571 29.700 -0.018 0.000 0.740 448 E HN 0.647 nan 8.360 nan 0.000 0.454 449 H N -0.792 118.228 119.070 -0.083 0.000 2.389 449 H HA -0.038 4.520 4.556 0.004 0.000 0.299 449 H C 1.884 177.121 175.328 -0.152 0.000 1.081 449 H CA 1.498 57.503 56.048 -0.073 0.000 1.345 449 H CB 0.107 29.856 29.762 -0.022 0.000 1.393 449 H HN 0.020 nan 8.280 nan 0.000 0.520 450 V N 1.215 121.058 119.914 -0.119 0.000 2.407 450 V HA -0.282 3.840 4.120 0.003 0.000 0.248 450 V C 2.404 178.330 176.094 -0.280 0.000 1.055 450 V CA 2.162 64.270 62.300 -0.319 0.000 1.049 450 V CB -0.570 31.107 31.823 -0.243 0.000 0.662 450 V HN 0.713 nan 8.190 nan 0.000 0.455 451 Q N -0.185 119.506 119.800 -0.181 0.000 2.245 451 Q HA -0.046 4.296 4.340 0.003 0.000 0.201 451 Q C 2.041 177.931 176.000 -0.182 0.000 0.955 451 Q CA 1.350 57.060 55.803 -0.154 0.000 0.870 451 Q CB -0.325 28.354 28.738 -0.098 0.000 0.945 451 Q HN 0.547 nan 8.270 nan 0.000 0.461 452 L N -0.067 121.026 121.223 -0.216 0.000 2.217 452 L HA -0.097 4.244 4.340 0.003 0.000 0.211 452 L C 2.098 178.780 176.870 -0.312 0.000 1.107 452 L CA 0.254 54.952 54.840 -0.237 0.000 0.783 452 L CB -0.304 41.625 42.059 -0.216 0.000 0.919 452 L HN 0.225 nan 8.230 nan 0.000 0.442 453 L N -0.544 120.462 121.223 -0.360 0.000 2.109 453 L HA -0.137 4.204 4.340 0.003 0.000 0.207 453 L C 2.711 179.445 176.870 -0.227 0.000 1.086 453 L CA 1.533 56.185 54.840 -0.314 0.000 0.760 453 L CB -0.604 41.217 42.059 -0.396 0.000 0.910 453 L HN 0.203 nan 8.230 nan 0.000 0.437 454 Q N -0.773 118.900 119.800 -0.212 0.000 2.096 454 Q HA -0.158 4.184 4.340 0.003 0.000 0.204 454 Q C 2.360 178.274 176.000 -0.142 0.000 0.982 454 Q CA 1.687 57.399 55.803 -0.152 0.000 0.850 454 Q CB -0.652 28.009 28.738 -0.129 0.000 0.901 454 Q HN 0.368 nan 8.270 nan 0.000 0.422 455 V N 1.272 121.087 119.914 -0.166 0.000 2.287 455 V HA -0.273 3.848 4.120 0.003 0.000 0.248 455 V C 2.369 178.348 176.094 -0.192 0.000 1.053 455 V CA 1.656 63.859 62.300 -0.162 0.000 1.027 455 V CB -0.579 31.139 31.823 -0.175 0.000 0.646 455 V HN 0.289 nan 8.190 nan 0.000 0.447 456 I N -0.115 120.288 120.570 -0.280 0.000 2.226 456 I HA -0.248 3.923 4.170 0.003 0.000 0.245 456 I C 2.576 178.582 176.117 -0.185 0.000 1.100 456 I CA 1.615 62.707 61.300 -0.346 0.000 1.374 456 I CB -0.439 37.185 38.000 -0.625 0.000 1.057 456 I HN 0.252 nan 8.210 nan 0.000 0.413 457 K N 1.675 122.001 120.400 -0.123 0.000 2.211 457 K HA -0.191 4.130 4.320 0.003 0.000 0.204 457 K C 1.819 178.391 176.600 -0.047 0.000 1.047 457 K CA 1.669 57.925 56.287 -0.052 0.000 0.935 457 K CB -0.095 32.384 32.500 -0.036 0.000 0.728 457 K HN 0.247 nan 8.250 nan 0.000 0.452 458 K N -1.058 119.303 120.400 -0.066 0.000 2.098 458 K HA -0.000 4.321 4.320 0.003 0.000 0.203 458 K C 1.968 178.541 176.600 -0.045 0.000 1.051 458 K CA 1.464 57.721 56.287 -0.050 0.000 0.957 458 K CB -0.112 32.354 32.500 -0.055 0.000 0.738 458 K HN 0.378 nan 8.250 nan 0.000 0.447 459 T N -1.011 113.507 114.554 -0.061 0.000 2.995 459 T HA -0.052 4.300 4.350 0.003 0.000 0.269 459 T C 0.554 175.243 174.700 -0.017 0.000 1.091 459 T CA 0.795 62.870 62.100 -0.041 0.000 1.128 459 T CB 0.022 68.859 68.868 -0.052 0.000 0.891 459 T HN -0.096 nan 8.240 nan 0.000 0.492 460 E N 1.519 121.708 120.200 -0.018 0.000 2.437 460 E HA 0.337 4.689 4.350 0.003 0.000 0.238 460 E C 0.889 177.494 176.600 0.007 0.000 0.969 460 E CA -0.215 56.188 56.400 0.006 0.000 0.759 460 E CB 1.256 30.974 29.700 0.030 0.000 1.283 460 E HN 0.387 nan 8.360 nan 0.000 0.416 461 T N -0.980 113.577 114.554 0.005 0.000 3.067 461 T HA -0.126 4.226 4.350 0.003 0.000 0.261 461 T C 1.102 175.811 174.700 0.016 0.000 1.110 461 T CA 0.727 62.832 62.100 0.008 0.000 1.113 461 T CB 0.031 68.901 68.868 0.002 0.000 0.917 461 T HN 0.373 nan 8.240 nan 0.000 0.499 462 D N 0.099 120.509 120.400 0.018 0.000 2.349 462 D HA 0.112 4.754 4.640 0.003 0.000 0.224 462 D C 0.631 176.951 176.300 0.035 0.000 1.029 462 D CA -0.079 53.934 54.000 0.021 0.000 0.879 462 D CB 0.014 40.823 40.800 0.016 0.000 0.906 462 D HN 0.439 nan 8.370 nan 0.000 0.528 463 M N 0.555 120.183 119.600 0.047 0.000 2.690 463 M HA 0.376 4.857 4.480 0.003 0.000 0.302 463 M C -1.502 174.849 176.300 0.086 0.000 1.234 463 M CA -0.420 54.927 55.300 0.078 0.000 0.853 463 M CB 2.333 34.996 32.600 0.104 0.000 1.748 463 M HN -0.015 nan 8.290 nan 0.000 0.469 464 S N 1.761 117.531 115.700 0.117 0.000 2.537 464 S HA 0.529 5.001 4.470 0.003 0.000 0.271 464 S C -1.503 173.187 174.600 0.149 0.000 1.148 464 S CA -1.009 57.257 58.200 0.110 0.000 0.868 464 S CB 1.401 64.639 63.200 0.063 0.000 1.115 464 S HN 0.719 nan 8.310 nan 0.000 0.461 465 L N 3.836 125.149 121.223 0.150 0.000 2.410 465 L HA 0.320 4.662 4.340 0.003 0.000 0.273 465 L C 0.751 177.712 176.870 0.152 0.000 1.152 465 L CA 0.292 55.229 54.840 0.162 0.000 0.855 465 L CB 0.103 42.258 42.059 0.161 0.000 1.129 465 L HN 0.967 nan 8.230 nan 0.000 0.463 466 H N 6.677 125.782 119.070 0.058 0.000 3.115 466 H HA -0.058 4.500 4.556 0.004 0.000 0.324 466 H C -1.784 173.566 175.328 0.037 0.000 1.007 466 H CA -0.627 55.446 56.048 0.042 0.000 1.385 466 H CB 0.878 30.653 29.762 0.023 0.000 1.351 466 H HN 0.525 nan 8.280 nan 0.000 0.592 467 P HA -0.222 nan 4.420 nan 0.000 0.217 467 P C 2.110 179.503 177.300 0.154 0.000 1.158 467 P CA 1.163 64.294 63.100 0.051 0.000 0.887 467 P CB 0.151 31.811 31.700 -0.066 0.000 0.792 468 L N -1.623 119.787 121.223 0.311 0.000 2.012 468 L HA -0.206 4.136 4.340 0.003 0.000 0.210 468 L C 2.161 179.050 176.870 0.032 0.000 1.073 468 L CA 1.627 56.539 54.840 0.120 0.000 0.748 468 L CB -0.773 41.308 42.059 0.036 0.000 0.891 468 L HN -0.027 nan 8.230 nan 0.000 0.431 469 L N -0.327 120.935 121.223 0.064 0.000 2.083 469 L HA -0.269 4.073 4.340 0.003 0.000 0.209 469 L C 2.550 179.468 176.870 0.080 0.000 1.083 469 L CA 1.733 56.585 54.840 0.020 0.000 0.752 469 L CB -0.953 41.188 42.059 0.136 0.000 0.899 469 L HN 0.382 nan 8.230 nan 0.000 0.433 470 Q N -0.637 119.255 119.800 0.154 0.000 2.084 470 Q HA -0.268 4.074 4.340 0.003 0.000 0.202 470 Q C 2.105 178.160 176.000 0.091 0.000 0.978 470 Q CA 1.824 57.722 55.803 0.158 0.000 0.844 470 Q CB -0.008 28.797 28.738 0.112 0.000 0.898 470 Q HN 0.382 nan 8.270 nan 0.000 0.426 471 E N 0.367 120.591 120.200 0.039 0.000 2.152 471 E HA -0.100 4.251 4.350 0.003 0.000 0.192 471 E C 1.662 178.234 176.600 -0.047 0.000 0.983 471 E CA 1.069 57.472 56.400 0.005 0.000 0.818 471 E CB -0.173 29.527 29.700 0.000 0.000 0.758 471 E HN 0.552 nan 8.360 nan 0.000 0.467 472 I N -0.344 120.156 120.570 -0.117 0.000 2.315 472 I HA -0.228 3.944 4.170 0.003 0.000 0.248 472 I C 1.303 177.258 176.117 -0.269 0.000 1.117 472 I CA 0.838 61.994 61.300 -0.239 0.000 1.404 472 I CB -0.157 37.645 38.000 -0.330 0.000 1.071 472 I HN 0.149 nan 8.210 nan 0.000 0.419 473 Y N 0.792 121.061 120.300 -0.052 0.000 2.519 473 Y HA 0.078 4.630 4.550 0.003 0.000 0.287 473 Y C 1.017 176.883 175.900 -0.058 0.000 1.128 473 Y CA -0.101 57.954 58.100 -0.075 0.000 1.282 473 Y CB -0.312 38.111 38.460 -0.061 0.000 1.027 473 Y HN -0.137 nan 8.280 nan 0.000 0.551 474 K N 2.884 123.336 120.400 0.087 0.000 2.366 474 K HA -0.066 4.256 4.320 0.003 0.000 0.279 474 K C -0.694 175.927 176.600 0.036 0.000 1.098 474 K CA 0.668 56.987 56.287 0.053 0.000 1.087 474 K CB -0.678 31.841 32.500 0.032 0.000 0.901 474 K HN 0.346 nan 8.250 nan 0.000 0.463 475 D N 1.065 121.494 120.400 0.049 0.000 6.013 475 D HA -0.237 4.404 4.640 0.003 0.000 0.242 475 D C -0.459 175.878 176.300 0.062 0.000 1.609 475 D CA 0.641 54.675 54.000 0.058 0.000 1.473 475 D CB -0.358 40.478 40.800 0.060 0.000 0.711 475 D HN 0.311 nan 8.370 nan 0.000 0.388 476 L N 0.000 121.280 121.223 0.095 0.000 2.949 476 L HA 0.000 4.342 4.340 0.003 0.000 0.249 476 L CA 0.000 54.921 54.840 0.134 0.000 0.813 476 L CB 0.000 42.099 42.059 0.066 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502