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 2q8s_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LXGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKX XXXXXXXXKE 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 KKTETXXXXX PLLQEIYKD 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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 208 S N 0.790 116.485 115.700 -0.007 0.000 2.447 208 S HA -0.101 4.369 4.470 0.000 0.000 0.233 208 S C 1.621 176.219 174.600 -0.003 0.000 1.006 208 S CA 1.254 59.448 58.200 -0.009 0.000 0.957 208 S CB 0.158 63.350 63.200 -0.013 0.000 0.773 208 S HN 0.583 nan 8.310 nan 0.000 0.507 209 A N 1.982 124.801 122.820 -0.001 0.000 1.898 209 A HA -0.124 4.196 4.320 0.000 0.000 0.216 209 A C 1.728 179.317 177.584 0.008 0.000 1.181 209 A CA 1.598 53.637 52.037 0.003 0.000 0.620 209 A CB -0.518 18.484 19.000 0.003 0.000 0.819 209 A HN 0.345 nan 8.150 nan 0.000 0.442 210 D N 0.068 120.472 120.400 0.006 0.000 2.183 210 D HA -0.052 4.588 4.640 0.000 0.000 0.203 210 D C 1.892 178.200 176.300 0.013 0.000 0.969 210 D CA 0.747 54.751 54.000 0.007 0.000 0.842 210 D CB -0.296 40.505 40.800 0.002 0.000 0.957 210 D HN 0.454 nan 8.370 nan 0.000 0.484 211 L N 0.369 121.599 121.223 0.012 0.000 2.056 211 L HA -0.070 4.270 4.340 0.000 0.000 0.207 211 L C 2.502 179.389 176.870 0.029 0.000 1.078 211 L CA 0.850 55.701 54.840 0.018 0.000 0.749 211 L CB -0.219 41.843 42.059 0.005 0.000 0.901 211 L HN -0.060 nan 8.230 nan 0.000 0.433 212 R N 0.235 120.748 120.500 0.021 0.000 2.092 212 R HA -0.073 4.267 4.340 0.000 0.000 0.231 212 R C 2.335 178.663 176.300 0.046 0.000 1.119 212 R CA 1.364 57.480 56.100 0.026 0.000 0.970 212 R CB -0.637 29.671 30.300 0.013 0.000 0.864 212 R HN 0.347 nan 8.270 nan 0.000 0.440 213 A N 1.451 124.298 122.820 0.044 0.000 1.902 213 A HA -0.151 4.169 4.320 0.000 0.000 0.217 213 A C 2.185 179.823 177.584 0.091 0.000 1.181 213 A CA 1.034 53.107 52.037 0.059 0.000 0.623 213 A CB -0.501 18.520 19.000 0.035 0.000 0.818 213 A HN 0.208 nan 8.150 nan 0.000 0.443 214 L N -0.103 121.163 121.223 0.071 0.000 2.042 214 L HA -0.094 4.246 4.340 0.000 0.000 0.210 214 L C 2.675 179.640 176.870 0.159 0.000 1.076 214 L CA 2.243 57.141 54.840 0.096 0.000 0.749 214 L CB -0.879 41.218 42.059 0.064 0.000 0.893 214 L HN 0.354 nan 8.230 nan 0.000 0.432 215 A N -0.682 122.212 122.820 0.124 0.000 1.883 215 A HA -0.284 4.036 4.320 0.000 0.000 0.217 215 A C 2.501 180.186 177.584 0.168 0.000 1.186 215 A CA 2.173 54.288 52.037 0.130 0.000 0.624 215 A CB -0.640 18.405 19.000 0.075 0.000 0.822 215 A HN 0.510 nan 8.150 nan 0.000 0.444 216 K N -1.557 118.939 120.400 0.160 0.000 2.062 216 K HA -0.195 4.125 4.320 0.000 0.000 0.205 216 K C 2.009 178.749 176.600 0.234 0.000 1.051 216 K CA 1.445 57.850 56.287 0.197 0.000 0.941 216 K CB -0.331 32.256 32.500 0.146 0.000 0.719 216 K HN 0.661 nan 8.250 nan 0.000 0.440 217 H N 1.052 120.196 119.070 0.123 0.000 2.292 217 H HA -0.179 4.378 4.556 0.001 0.000 0.292 217 H C 1.887 177.299 175.328 0.141 0.000 1.100 217 H CA 2.468 58.579 56.048 0.105 0.000 1.238 217 H CB -0.282 29.521 29.762 0.069 0.000 1.355 217 H HN 0.135 nan 8.280 nan 0.000 0.484 218 L N -1.221 120.123 121.223 0.203 0.000 2.027 218 L HA -0.177 4.163 4.340 0.000 0.000 0.206 218 L C 2.341 179.398 176.870 0.312 0.000 1.074 218 L CA 1.404 56.386 54.840 0.236 0.000 0.745 218 L CB -0.670 41.577 42.059 0.312 0.000 0.898 218 L HN 0.335 nan 8.230 nan 0.000 0.433 219 Y N 1.417 121.797 120.300 0.134 0.000 2.165 219 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 219 Y C 2.305 178.293 175.900 0.148 0.000 1.155 219 Y CA 1.806 59.965 58.100 0.098 0.000 1.164 219 Y CB -0.334 38.149 38.460 0.038 0.000 0.978 219 Y HN 0.253 nan 8.280 nan 0.000 0.513 220 D N -0.708 119.711 120.400 0.031 0.000 2.097 220 D HA -0.165 4.475 4.640 0.000 0.000 0.195 220 D C 2.362 178.614 176.300 -0.080 0.000 0.989 220 D CA 1.741 55.692 54.000 -0.082 0.000 0.827 220 D CB -0.410 40.378 40.800 -0.020 0.000 0.966 220 D HN 0.355 nan 8.370 nan 0.000 0.456 221 S N 0.080 115.748 115.700 -0.053 0.000 2.356 221 S HA -0.205 4.265 4.470 0.000 0.000 0.223 221 S C 1.891 176.601 174.600 0.184 0.000 1.032 221 S CA 0.827 59.036 58.200 0.014 0.000 1.005 221 S CB -0.596 62.583 63.200 -0.036 0.000 0.867 221 S HN 0.353 nan 8.310 nan 0.000 0.449 222 Y N 2.316 122.728 120.300 0.187 0.000 2.114 222 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 222 Y C 2.022 177.918 175.900 -0.007 0.000 1.165 222 Y CA 1.339 59.481 58.100 0.071 0.000 1.148 222 Y CB -0.355 38.130 38.460 0.041 0.000 0.972 222 Y HN 0.124 nan 8.280 nan 0.000 0.504 223 I N 0.889 121.489 120.570 0.051 0.000 2.208 223 I HA -0.309 3.861 4.170 0.000 0.000 0.245 223 I C 2.407 178.461 176.117 -0.105 0.000 1.097 223 I CA 1.916 63.166 61.300 -0.083 0.000 1.363 223 I CB -1.144 36.716 38.000 -0.233 0.000 1.051 223 I HN 0.325 nan 8.210 nan 0.000 0.413 224 K N 0.492 120.827 120.400 -0.108 0.000 2.155 224 K HA -0.083 4.237 4.320 0.000 0.000 0.203 224 K C 2.187 178.674 176.600 -0.188 0.000 1.052 224 K CA 1.315 57.532 56.287 -0.118 0.000 0.948 224 K CB 0.202 32.645 32.500 -0.095 0.000 0.728 224 K HN 0.104 nan 8.250 nan 0.000 0.448 225 S N -0.081 115.442 115.700 -0.296 0.000 2.406 225 S HA 0.073 4.543 4.470 0.000 0.000 0.224 225 S C -0.061 174.101 174.600 -0.730 0.000 1.030 225 S CA 0.487 58.340 58.200 -0.577 0.000 0.958 225 S CB 0.042 62.744 63.200 -0.831 0.000 0.811 225 S HN 0.155 nan 8.310 nan 0.000 0.489 226 F N 2.147 121.911 119.950 -0.309 0.000 2.325 226 F HA 0.390 4.917 4.527 -0.000 0.000 0.369 226 F C -1.599 174.060 175.800 -0.235 0.000 1.095 226 F CA -2.581 55.215 58.000 -0.339 0.000 1.082 226 F CB 1.105 39.742 39.000 -0.604 0.000 1.289 226 F HN -0.022 nan 8.300 nan 0.000 0.462 227 P HA -0.151 nan 4.420 nan 0.000 0.215 227 P C 0.455 177.761 177.300 0.009 0.000 1.157 227 P CA 0.929 64.021 63.100 -0.014 0.000 0.863 227 P CB 0.614 32.305 31.700 -0.015 0.000 0.787 228 L N 2.001 123.236 121.223 0.020 0.000 2.282 228 L HA 0.271 4.611 4.340 0.000 0.000 0.287 228 L C 0.278 177.161 176.870 0.022 0.000 1.075 228 L CA -0.448 54.408 54.840 0.026 0.000 0.839 228 L CB -0.139 41.936 42.059 0.028 0.000 1.219 228 L HN -0.027 nan 8.230 nan 0.000 0.434 229 T N 0.386 114.970 114.554 0.049 0.000 2.847 229 T HA 0.235 4.585 4.350 0.000 0.000 0.279 229 T C 1.070 175.833 174.700 0.106 0.000 0.984 229 T CA -0.406 61.750 62.100 0.093 0.000 0.988 229 T CB 1.094 70.055 68.868 0.154 0.000 1.040 229 T HN 0.637 nan 8.240 nan 0.000 0.528 230 K N 0.443 120.932 120.400 0.147 0.000 2.026 230 K HA -0.097 4.223 4.320 0.000 0.000 0.208 230 K C 2.486 179.152 176.600 0.109 0.000 1.048 230 K CA 1.279 57.640 56.287 0.123 0.000 0.929 230 K CB -0.904 31.677 32.500 0.136 0.000 0.713 230 K HN 0.731 nan 8.250 nan 0.000 0.439 231 A N 1.570 124.463 122.820 0.122 0.000 1.892 231 A HA -0.252 4.068 4.320 0.000 0.000 0.218 231 A C 1.962 179.595 177.584 0.082 0.000 1.188 231 A CA 2.083 54.179 52.037 0.099 0.000 0.631 231 A CB -0.462 18.607 19.000 0.114 0.000 0.822 231 A HN 0.364 nan 8.150 nan 0.000 0.447 232 K N -0.637 119.815 120.400 0.085 0.000 2.025 232 K HA 0.010 4.330 4.320 0.000 0.000 0.207 232 K C 2.378 179.020 176.600 0.069 0.000 1.049 232 K CA 1.069 57.397 56.287 0.070 0.000 0.933 232 K CB -0.352 32.186 32.500 0.064 0.000 0.714 232 K HN 0.433 nan 8.250 nan 0.000 0.438 233 A N 1.717 124.583 122.820 0.077 0.000 1.940 233 A HA -0.182 4.138 4.320 0.000 0.000 0.219 233 A C 2.056 179.691 177.584 0.085 0.000 1.176 233 A CA 1.363 53.451 52.037 0.085 0.000 0.631 233 A CB -0.320 18.733 19.000 0.088 0.000 0.814 233 A HN 0.113 nan 8.150 nan 0.000 0.446 234 R N -0.470 120.077 120.500 0.077 0.000 2.066 234 R HA -0.030 4.310 4.340 0.000 0.000 0.232 234 R C 2.498 178.828 176.300 0.051 0.000 1.131 234 R CA 1.410 57.550 56.100 0.066 0.000 0.955 234 R CB -1.341 28.995 30.300 0.060 0.000 0.851 234 R HN 0.522 nan 8.270 nan 0.000 0.432 235 A N 1.300 124.149 122.820 0.048 0.000 1.917 235 A HA -0.169 4.151 4.320 0.000 0.000 0.219 235 A C 2.342 179.944 177.584 0.032 0.000 1.182 235 A CA 1.534 53.593 52.037 0.037 0.000 0.633 235 A CB -0.611 18.412 19.000 0.038 0.000 0.819 235 A HN 0.230 nan 8.150 nan 0.000 0.448 236 I N -0.539 120.057 120.570 0.043 0.000 2.252 236 I HA -0.141 4.029 4.170 0.000 0.000 0.245 236 I C 1.185 177.316 176.117 0.023 0.000 1.102 236 I CA 0.310 61.634 61.300 0.040 0.000 1.385 236 I CB -0.345 37.695 38.000 0.065 0.000 1.064 236 I HN 0.239 nan 8.210 nan 0.000 0.414 240 K N 0.678 121.076 120.400 -0.003 0.000 2.636 240 K HA 0.508 4.828 4.320 0.000 0.000 0.286 240 K C -1.615 174.985 176.600 -0.000 0.000 1.100 240 K CA -0.540 55.742 56.287 -0.009 0.000 0.991 240 K CB 1.394 33.886 32.500 -0.014 0.000 1.323 240 K HN 0.493 nan 8.250 nan 0.000 0.478 241 T N 2.925 117.481 114.554 0.003 0.000 3.077 241 T HA 0.152 4.502 4.350 0.000 0.000 0.359 241 T C -0.412 174.291 174.700 0.006 0.000 1.108 241 T CA -0.441 61.663 62.100 0.007 0.000 1.170 241 T CB 1.073 69.950 68.868 0.015 0.000 1.045 241 T HN 0.432 nan 8.240 nan 0.000 0.505 242 T N 2.873 117.428 114.554 0.001 0.000 4.313 242 T HA 0.058 4.408 4.350 0.000 0.000 0.272 242 T C 1.233 175.936 174.700 0.005 0.000 1.298 242 T CA -0.413 61.687 62.100 0.000 0.000 1.124 242 T CB -0.207 68.658 68.868 -0.006 0.000 1.352 242 T HN 0.659 nan 8.240 nan 0.000 1.013 243 D N 0.211 120.617 120.400 0.010 0.000 2.388 243 D HA 0.075 4.715 4.640 0.000 0.000 0.208 243 D C 0.638 176.948 176.300 0.017 0.000 1.035 243 D CA 0.151 54.158 54.000 0.013 0.000 0.875 243 D CB 0.724 41.533 40.800 0.015 0.000 0.984 243 D HN 0.354 nan 8.370 nan 0.000 0.508 244 K N -0.948 119.464 120.400 0.019 0.000 2.175 244 K HA 0.629 4.949 4.320 0.000 0.000 0.257 244 K C -1.152 175.464 176.600 0.026 0.000 1.026 244 K CA -0.865 55.438 56.287 0.026 0.000 0.866 244 K CB 2.118 34.637 32.500 0.032 0.000 1.474 244 K HN -0.191 nan 8.250 nan 0.000 0.442 245 S N 1.405 117.129 115.700 0.039 0.000 2.570 245 S HA 0.326 4.796 4.470 0.000 0.000 0.286 245 S C -2.869 171.775 174.600 0.073 0.000 1.143 245 S CA -0.955 57.267 58.200 0.037 0.000 0.921 245 S CB 1.499 64.713 63.200 0.022 0.000 1.108 245 S HN 0.486 nan 8.310 nan 0.000 0.456 246 P HA 0.360 nan 4.420 nan 0.000 0.279 246 P C -0.821 176.589 177.300 0.183 0.000 1.239 246 P CA -0.418 62.770 63.100 0.148 0.000 0.789 246 P CB 0.293 32.093 31.700 0.165 0.000 0.933 247 F N 3.299 123.311 119.950 0.103 0.000 2.543 247 F HA 0.145 4.672 4.527 -0.000 0.000 0.375 247 F C -0.180 175.719 175.800 0.165 0.000 1.075 247 F CA -0.035 58.033 58.000 0.113 0.000 1.225 247 F CB 0.512 39.572 39.000 0.099 0.000 1.099 247 F HN 0.034 nan 8.300 nan 0.000 0.561 248 V N 8.228 127.887 119.914 -0.424 0.000 2.439 248 V HA 0.281 4.401 4.120 0.000 0.000 0.282 248 V C 0.195 176.183 176.094 -0.177 0.000 1.039 248 V CA -0.682 61.567 62.300 -0.085 0.000 0.913 248 V CB 1.303 33.134 31.823 0.013 0.000 0.983 248 V HN 0.553 nan 8.190 nan 0.000 0.460 249 I N 5.941 126.530 120.570 0.031 0.000 2.359 249 I HA 0.304 4.474 4.170 0.000 0.000 0.284 249 I C 0.189 176.175 176.117 -0.219 0.000 1.018 249 I CA -0.279 60.914 61.300 -0.177 0.000 1.173 249 I CB 0.759 38.688 38.000 -0.119 0.000 1.326 249 I HN 0.853 nan 8.210 nan 0.000 0.462 250 Y N 3.186 123.311 120.300 -0.293 0.000 2.432 250 Y HA 0.428 4.978 4.550 -0.000 0.000 0.252 250 Y C -0.123 175.685 175.900 -0.154 0.000 1.097 250 Y CA -0.713 57.300 58.100 -0.146 0.000 1.250 250 Y CB 0.272 38.703 38.460 -0.048 0.000 1.245 250 Y HN 0.481 nan 8.280 nan 0.000 0.522 251 D N -1.477 118.485 120.400 -0.730 0.000 2.713 251 D HA 0.111 4.751 4.640 0.000 0.000 0.306 251 D C 0.403 176.435 176.300 -0.446 0.000 1.299 251 D CA -0.623 53.183 54.000 -0.324 0.000 0.823 251 D CB 0.546 41.298 40.800 -0.080 0.000 1.353 251 D HN -0.051 nan 8.370 nan 0.000 0.447 252 M N 0.692 120.262 119.600 -0.049 0.000 2.106 252 M HA -0.063 4.417 4.480 0.000 0.000 0.259 252 M C 1.472 177.691 176.300 -0.134 0.000 1.068 252 M CA 1.976 57.265 55.300 -0.018 0.000 1.100 252 M CB -1.194 31.437 32.600 0.052 0.000 1.351 252 M HN 0.515 nan 8.290 nan 0.000 0.404 253 N N -0.945 117.659 118.700 -0.160 0.000 2.142 253 N HA -0.140 4.600 4.740 0.000 0.000 0.186 253 N C 1.636 177.042 175.510 -0.173 0.000 1.023 253 N CA 1.618 54.588 53.050 -0.134 0.000 0.852 253 N CB -0.223 38.211 38.487 -0.088 0.000 0.998 253 N HN 0.442 nan 8.380 nan 0.000 0.424 254 S N 0.899 116.378 115.700 -0.368 0.000 2.399 254 S HA -0.103 4.367 4.470 0.000 0.000 0.231 254 S C 1.921 176.473 174.600 -0.080 0.000 1.022 254 S CA 0.542 58.560 58.200 -0.302 0.000 0.983 254 S CB -0.532 62.160 63.200 -0.846 0.000 0.803 254 S HN 0.220 nan 8.310 nan 0.000 0.480 255 L N 1.335 122.406 121.223 -0.253 0.000 2.012 255 L HA -0.051 4.289 4.340 0.000 0.000 0.210 255 L C 2.445 179.233 176.870 -0.137 0.000 1.073 255 L CA 1.868 56.602 54.840 -0.176 0.000 0.748 255 L CB -0.737 41.211 42.059 -0.185 0.000 0.891 255 L HN 0.199 nan 8.230 nan 0.000 0.431 256 M N -1.490 118.039 119.600 -0.118 0.000 2.080 256 M HA -0.251 4.229 4.480 0.000 0.000 0.260 256 M C 2.373 178.607 176.300 -0.111 0.000 1.068 256 M CA 1.984 57.218 55.300 -0.110 0.000 1.109 256 M CB -1.314 31.241 32.600 -0.075 0.000 1.342 256 M HN 0.290 nan 8.290 nan 0.000 0.405 257 M N 0.201 119.764 119.600 -0.063 0.000 2.117 257 M HA -0.060 4.420 4.480 0.000 0.000 0.262 257 M C 2.287 178.398 176.300 -0.315 0.000 1.065 257 M CA 1.808 57.046 55.300 -0.103 0.000 1.114 257 M CB -1.276 31.366 32.600 0.071 0.000 1.361 257 M HN 0.429 nan 8.290 nan 0.000 0.408 258 G N -0.444 108.189 108.800 -0.279 0.000 2.476 258 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 258 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 258 G C 1.429 176.245 174.900 -0.140 0.000 1.164 258 G CA 1.244 46.152 45.100 -0.319 0.000 0.768 258 G HN 0.520 nan 8.290 nan 0.000 0.560 259 E N 0.515 120.544 120.200 -0.285 0.000 2.017 259 E HA -0.123 4.227 4.350 0.000 0.000 0.193 259 E C 2.288 178.833 176.600 -0.092 0.000 0.997 259 E CA 1.285 57.508 56.400 -0.295 0.000 0.804 259 E CB -0.162 29.321 29.700 -0.361 0.000 0.757 259 E HN 0.281 nan 8.360 nan 0.000 0.448 260 D N 0.446 120.768 120.400 -0.130 0.000 2.144 260 D HA -0.119 4.521 4.640 0.000 0.000 0.199 260 D C 1.726 177.969 176.300 -0.094 0.000 0.984 260 D CA 1.170 55.113 54.000 -0.094 0.000 0.834 260 D CB -0.020 40.725 40.800 -0.091 0.000 0.955 260 D HN 0.076 nan 8.370 nan 0.000 0.465 261 K N -0.415 119.885 120.400 -0.166 0.000 1.975 261 K HA 0.041 4.361 4.320 0.000 0.000 0.210 261 K C 0.655 177.190 176.600 -0.108 0.000 1.041 261 K CA 0.300 56.479 56.287 -0.181 0.000 0.942 261 K CB 0.009 32.285 32.500 -0.373 0.000 0.729 261 K HN 0.040 nan 8.250 nan 0.000 0.439 262 I N 1.460 121.974 120.570 -0.093 0.000 2.428 262 I HA 0.062 4.232 4.170 0.000 0.000 0.296 262 I C -0.784 175.374 176.117 0.068 0.000 0.985 262 I CA -0.544 60.740 61.300 -0.027 0.000 1.260 262 I CB 1.315 39.284 38.000 -0.051 0.000 1.389 262 I HN -0.122 nan 8.210 nan 0.000 0.484 263 K N 6.287 126.692 120.400 0.008 0.000 2.349 263 K HA 0.263 4.583 4.320 0.000 0.000 0.289 263 K C -1.197 175.402 176.600 -0.002 0.000 1.064 263 K CA 0.384 56.695 56.287 0.041 0.000 0.947 263 K CB -0.066 32.430 32.500 -0.007 0.000 1.007 263 K HN 0.214 nan 8.250 nan 0.000 0.478 264 F N 4.024 123.912 119.950 -0.103 0.000 2.375 264 F HA 0.208 4.735 4.527 0.000 0.000 0.362 264 F C 0.900 176.584 175.800 -0.193 0.000 1.129 264 F CA -0.658 57.257 58.000 -0.141 0.000 1.154 264 F CB 0.429 39.355 39.000 -0.124 0.000 1.205 264 F HN 0.369 nan 8.300 nan 0.000 0.513 276 E N 0.792 120.947 120.200 -0.074 0.000 2.413 276 E HA 0.044 4.394 4.350 0.000 0.000 0.263 276 E C 0.681 177.201 176.600 -0.133 0.000 1.015 276 E CA 0.032 56.367 56.400 -0.108 0.000 0.916 276 E CB 0.862 30.475 29.700 -0.144 0.000 0.947 276 E HN 0.281 nan 8.360 nan 0.000 0.440 277 V N 4.488 124.328 119.914 -0.123 0.000 2.379 277 V HA -0.225 3.895 4.120 0.000 0.000 0.245 277 V C 2.027 178.018 176.094 -0.171 0.000 1.044 277 V CA 2.096 64.334 62.300 -0.104 0.000 1.036 277 V CB -0.644 31.154 31.823 -0.041 0.000 0.664 277 V HN 0.846 nan 8.190 nan 0.000 0.453 278 A N -0.087 122.561 122.820 -0.287 0.000 1.940 278 A HA -0.184 4.136 4.320 0.000 0.000 0.219 278 A C 2.176 179.320 177.584 -0.735 0.000 1.176 278 A CA 1.885 53.623 52.037 -0.498 0.000 0.631 278 A CB -0.500 18.126 19.000 -0.624 0.000 0.814 278 A HN 0.509 nan 8.150 nan 0.000 0.446 279 I N -1.306 118.879 120.570 -0.641 0.000 2.163 279 I HA -0.243 3.927 4.170 0.000 0.000 0.240 279 I C 2.755 178.814 176.117 -0.096 0.000 1.081 279 I CA 1.442 62.510 61.300 -0.386 0.000 1.353 279 I CB -0.335 37.539 38.000 -0.210 0.000 1.054 279 I HN 0.247 nan 8.210 nan 0.000 0.407 280 R N 0.591 121.032 120.500 -0.098 0.000 2.117 280 R HA -0.179 4.161 4.340 0.000 0.000 0.243 280 R C 2.244 178.536 176.300 -0.014 0.000 1.143 280 R CA 1.571 57.644 56.100 -0.044 0.000 0.968 280 R CB -0.343 29.917 30.300 -0.067 0.000 0.863 280 R HN 0.371 nan 8.270 nan 0.000 0.444 281 I N -0.497 120.067 120.570 -0.010 0.000 2.163 281 I HA -0.280 3.890 4.170 0.000 0.000 0.240 281 I C 2.107 178.271 176.117 0.078 0.000 1.081 281 I CA 1.100 62.437 61.300 0.061 0.000 1.353 281 I CB -0.344 37.705 38.000 0.082 0.000 1.054 281 I HN 0.115 nan 8.210 nan 0.000 0.407 282 F N 2.052 121.942 119.950 -0.101 0.000 2.120 282 F HA -0.311 4.216 4.527 0.000 0.000 0.300 282 F C 2.503 178.270 175.800 -0.055 0.000 1.095 282 F CA 1.852 59.755 58.000 -0.161 0.000 1.249 282 F CB -0.542 38.388 39.000 -0.118 0.000 0.995 282 F HN 0.093 nan 8.300 nan 0.000 0.480 283 Q N -0.179 119.479 119.800 -0.237 0.000 2.291 283 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 283 Q C 2.488 178.376 176.000 -0.187 0.000 0.970 283 Q CA 1.040 56.674 55.803 -0.282 0.000 0.876 283 Q CB -0.620 28.098 28.738 -0.033 0.000 0.935 283 Q HN 0.618 nan 8.270 nan 0.000 0.455 284 G N 0.007 108.770 108.800 -0.063 0.000 2.403 284 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 284 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 284 G C 1.389 176.317 174.900 0.047 0.000 1.154 284 G CA 0.592 45.717 45.100 0.042 0.000 0.784 284 G HN 0.366 nan 8.290 nan 0.000 0.538 285 C N 0.361 119.670 119.300 0.013 0.000 2.422 285 C HA -0.025 4.435 4.460 0.000 0.000 0.279 285 C C 2.963 177.919 174.990 -0.057 0.000 1.305 285 C CA 0.656 59.715 59.018 0.069 0.000 1.757 285 C CB -0.487 27.418 27.740 0.274 0.000 1.962 285 C HN 0.407 nan 8.230 nan 0.000 0.499 286 Q N -0.082 119.546 119.800 -0.287 0.000 2.016 286 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 286 Q C 2.023 177.734 176.000 -0.482 0.000 0.978 286 Q CA 1.453 56.968 55.803 -0.480 0.000 0.833 286 Q CB -0.899 27.347 28.738 -0.821 0.000 0.895 286 Q HN 0.748 nan 8.270 nan 0.000 0.427 287 F N 2.203 121.839 119.950 -0.524 0.000 2.065 287 F HA -0.262 4.265 4.527 0.000 0.000 0.298 287 F C 2.192 177.931 175.800 -0.102 0.000 1.112 287 F CA 1.659 59.520 58.000 -0.231 0.000 1.212 287 F CB 0.049 39.023 39.000 -0.042 0.000 0.975 287 F HN -0.011 nan 8.300 nan 0.000 0.476 288 R N 0.427 121.019 120.500 0.153 0.000 2.148 288 R HA -0.077 4.263 4.340 0.000 0.000 0.227 288 R C 2.469 178.742 176.300 -0.044 0.000 1.103 288 R CA 1.289 57.445 56.100 0.093 0.000 0.983 288 R CB -1.546 28.832 30.300 0.130 0.000 0.874 288 R HN 0.522 nan 8.270 nan 0.000 0.451 289 S N 0.053 115.706 115.700 -0.078 0.000 2.414 289 S HA -0.037 4.433 4.470 0.000 0.000 0.227 289 S C 2.175 176.691 174.600 -0.140 0.000 1.022 289 S CA 0.773 58.909 58.200 -0.107 0.000 0.958 289 S CB -0.494 62.649 63.200 -0.095 0.000 0.797 289 S HN -0.011 nan 8.310 nan 0.000 0.493 290 V N 2.665 122.484 119.914 -0.157 0.000 2.343 290 V HA -0.177 3.943 4.120 0.000 0.000 0.247 290 V C 2.760 178.755 176.094 -0.165 0.000 1.051 290 V CA 2.189 64.408 62.300 -0.134 0.000 1.036 290 V CB -0.832 30.953 31.823 -0.063 0.000 0.654 290 V HN 0.577 nan 8.190 nan 0.000 0.451 291 E N 0.347 120.415 120.200 -0.220 0.000 2.077 291 E HA -0.207 4.143 4.350 0.000 0.000 0.193 291 E C 2.333 178.874 176.600 -0.099 0.000 0.989 291 E CA 1.332 57.626 56.400 -0.176 0.000 0.800 291 E CB -0.344 29.264 29.700 -0.154 0.000 0.746 291 E HN 0.610 nan 8.360 nan 0.000 0.452 292 A N 1.172 123.945 122.820 -0.079 0.000 1.933 292 A HA -0.134 4.186 4.320 0.000 0.000 0.218 292 A C 2.530 180.089 177.584 -0.040 0.000 1.175 292 A CA 1.049 53.065 52.037 -0.034 0.000 0.628 292 A CB -0.658 18.310 19.000 -0.053 0.000 0.814 292 A HN 0.110 nan 8.150 nan 0.000 0.444 293 V N 0.162 120.022 119.914 -0.090 0.000 2.332 293 V HA -0.298 3.822 4.120 0.000 0.000 0.248 293 V C 2.755 178.808 176.094 -0.068 0.000 1.055 293 V CA 2.160 64.406 62.300 -0.090 0.000 1.038 293 V CB -0.728 31.029 31.823 -0.110 0.000 0.651 293 V HN 0.553 nan 8.190 nan 0.000 0.450 294 Q N -0.170 119.583 119.800 -0.078 0.000 2.079 294 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 294 Q C 2.205 178.143 176.000 -0.103 0.000 0.974 294 Q CA 1.551 57.305 55.803 -0.081 0.000 0.840 294 Q CB -0.366 28.320 28.738 -0.086 0.000 0.898 294 Q HN 0.733 nan 8.270 nan 0.000 0.430 295 E N 0.307 120.440 120.200 -0.112 0.000 2.051 295 E HA -0.137 4.213 4.350 0.000 0.000 0.192 295 E C 2.115 178.552 176.600 -0.272 0.000 0.991 295 E CA 0.923 57.185 56.400 -0.230 0.000 0.799 295 E CB -0.166 29.432 29.700 -0.171 0.000 0.748 295 E HN 0.299 nan 8.360 nan 0.000 0.449 296 I N 0.975 121.542 120.570 -0.005 0.000 2.226 296 I HA -0.242 3.928 4.170 0.000 0.000 0.245 296 I C 2.390 178.514 176.117 0.012 0.000 1.100 296 I CA 1.087 62.462 61.300 0.125 0.000 1.374 296 I CB -0.350 37.726 38.000 0.127 0.000 1.057 296 I HN 0.090 nan 8.210 nan 0.000 0.413 297 T N -0.096 114.431 114.554 -0.044 0.000 2.720 297 T HA -0.241 4.109 4.350 0.000 0.000 0.268 297 T C 1.845 176.492 174.700 -0.088 0.000 1.037 297 T CA 1.511 63.575 62.100 -0.060 0.000 1.144 297 T CB -0.235 68.610 68.868 -0.038 0.000 0.864 297 T HN 0.423 nan 8.240 nan 0.000 0.444 298 E N -0.255 119.880 120.200 -0.108 0.000 2.072 298 E HA -0.154 4.196 4.350 0.000 0.000 0.191 298 E C 2.045 178.567 176.600 -0.130 0.000 0.985 298 E CA 0.903 57.230 56.400 -0.121 0.000 0.801 298 E CB -0.195 29.411 29.700 -0.156 0.000 0.750 298 E HN 0.590 nan 8.360 nan 0.000 0.452 299 Y N 1.097 121.225 120.300 -0.287 0.000 2.128 299 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 299 Y C 2.111 177.899 175.900 -0.187 0.000 1.154 299 Y CA 1.758 59.719 58.100 -0.233 0.000 1.149 299 Y CB -0.710 37.625 38.460 -0.209 0.000 0.976 299 Y HN 0.115 nan 8.280 nan 0.000 0.505 300 A N 0.541 123.162 122.820 -0.331 0.000 1.903 300 A HA -0.312 4.008 4.320 0.000 0.000 0.219 300 A C 2.206 179.373 177.584 -0.696 0.000 1.191 300 A CA 2.448 54.052 52.037 -0.722 0.000 0.638 300 A CB -0.735 17.706 19.000 -0.933 0.000 0.823 300 A HN 0.577 nan 8.150 nan 0.000 0.451 301 K N 0.150 120.358 120.400 -0.320 0.000 2.280 301 K HA -0.097 4.223 4.320 0.000 0.000 0.202 301 K C 2.150 178.728 176.600 -0.037 0.000 1.047 301 K CA 1.345 57.614 56.287 -0.030 0.000 0.942 301 K CB -0.163 32.350 32.500 0.021 0.000 0.739 301 K HN 0.676 nan 8.250 nan 0.000 0.457 302 S N 0.631 116.235 115.700 -0.161 0.000 2.496 302 S HA 0.029 4.499 4.470 0.000 0.000 0.224 302 S C 0.788 175.397 174.600 0.015 0.000 0.996 302 S CA -0.178 57.977 58.200 -0.076 0.000 0.927 302 S CB -0.298 62.785 63.200 -0.195 0.000 0.774 302 S HN 0.103 nan 8.310 nan 0.000 0.524 303 I N 3.465 123.950 120.570 -0.142 0.000 2.505 303 I HA 0.215 4.385 4.170 0.000 0.000 0.287 303 I C -2.394 173.760 176.117 0.062 0.000 1.104 303 I CA -2.181 59.087 61.300 -0.054 0.000 1.387 303 I CB 0.308 38.233 38.000 -0.125 0.000 1.404 303 I HN 0.036 nan 8.210 nan 0.000 0.528 304 P HA -0.019 nan 4.420 nan 0.000 0.258 304 P C 0.900 178.227 177.300 0.045 0.000 1.172 304 P CA 0.836 63.934 63.100 -0.003 0.000 0.762 304 P CB 0.521 32.171 31.700 -0.084 0.000 0.764 305 G N 2.794 111.624 108.800 0.050 0.000 2.241 305 G HA2 -0.377 3.583 3.960 0.000 0.000 0.244 305 G HA3 -0.377 3.583 3.960 0.000 0.000 0.244 305 G C 0.820 175.762 174.900 0.069 0.000 0.998 305 G CA 0.188 45.316 45.100 0.046 0.000 0.621 305 G HN 0.500 nan 8.290 nan 0.000 0.519 306 F N 2.196 122.136 119.950 -0.017 0.000 2.102 306 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 306 F C 2.691 178.483 175.800 -0.013 0.000 1.105 306 F CA 3.047 61.038 58.000 -0.015 0.000 1.239 306 F CB -0.188 38.796 39.000 -0.025 0.000 0.991 306 F HN 0.471 nan 8.300 nan 0.000 0.474 307 V N -1.394 118.575 119.914 0.092 0.000 2.970 307 V HA -0.145 3.975 4.120 0.000 0.000 0.260 307 V C 1.561 177.612 176.094 -0.072 0.000 1.100 307 V CA 1.884 64.183 62.300 -0.002 0.000 1.122 307 V CB -1.053 30.817 31.823 0.078 0.000 0.721 307 V HN 0.396 nan 8.190 nan 0.000 0.483 308 N N 0.868 119.531 118.700 -0.062 0.000 2.467 308 N HA 0.189 4.929 4.740 0.000 0.000 0.184 308 N C 0.604 176.056 175.510 -0.097 0.000 1.106 308 N CA 0.304 53.317 53.050 -0.061 0.000 0.892 308 N CB 0.036 38.503 38.487 -0.033 0.000 0.969 308 N HN 0.489 nan 8.380 nan 0.000 0.454 309 L N 1.369 122.490 121.223 -0.170 0.000 2.439 309 L HA 0.064 4.404 4.340 0.000 0.000 0.269 309 L C 1.026 177.794 176.870 -0.170 0.000 1.179 309 L CA -0.483 54.243 54.840 -0.189 0.000 0.828 309 L CB 0.353 42.229 42.059 -0.306 0.000 1.106 309 L HN 0.054 nan 8.230 nan 0.000 0.467 310 D N 1.923 122.252 120.400 -0.118 0.000 2.836 310 D HA -0.133 4.507 4.640 0.000 0.000 0.220 310 D C 0.948 177.179 176.300 -0.114 0.000 1.094 310 D CA 0.422 54.366 54.000 -0.093 0.000 0.820 310 D CB 0.837 41.597 40.800 -0.067 0.000 1.171 310 D HN 0.386 nan 8.370 nan 0.000 0.507 311 L N 4.219 125.391 121.223 -0.084 0.000 2.083 311 L HA -0.184 4.156 4.340 0.000 0.000 0.209 311 L C 2.376 179.213 176.870 -0.056 0.000 1.083 311 L CA 0.736 55.531 54.840 -0.076 0.000 0.752 311 L CB -0.445 41.587 42.059 -0.045 0.000 0.899 311 L HN 0.460 nan 8.230 nan 0.000 0.433 312 N N 0.005 118.682 118.700 -0.039 0.000 2.120 312 N HA -0.183 4.557 4.740 0.000 0.000 0.188 312 N C 1.373 176.875 175.510 -0.013 0.000 1.024 312 N CA 1.556 54.596 53.050 -0.016 0.000 0.852 312 N CB -0.259 38.224 38.487 -0.008 0.000 1.003 312 N HN 0.360 nan 8.380 nan 0.000 0.424 313 D N 1.304 121.679 120.400 -0.041 0.000 2.117 313 D HA -0.099 4.541 4.640 0.000 0.000 0.198 313 D C 2.051 178.312 176.300 -0.065 0.000 0.982 313 D CA 0.800 54.774 54.000 -0.043 0.000 0.828 313 D CB -0.270 40.487 40.800 -0.072 0.000 0.967 313 D HN 0.345 nan 8.370 nan 0.000 0.464 314 Q N 0.119 119.817 119.800 -0.171 0.000 2.077 314 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 314 Q C 2.320 178.365 176.000 0.075 0.000 0.989 314 Q CA 1.166 56.841 55.803 -0.214 0.000 0.853 314 Q CB -0.113 28.444 28.738 -0.302 0.000 0.907 314 Q HN 0.187 nan 8.270 nan 0.000 0.418 315 V N 0.331 120.271 119.914 0.043 0.000 2.307 315 V HA -0.231 3.889 4.120 0.000 0.000 0.245 315 V C 2.217 178.360 176.094 0.081 0.000 1.045 315 V CA 2.084 64.422 62.300 0.064 0.000 1.024 315 V CB -0.812 31.029 31.823 0.030 0.000 0.651 315 V HN 0.435 nan 8.190 nan 0.000 0.449 316 T N 0.760 115.370 114.554 0.093 0.000 2.665 316 T HA -0.205 4.145 4.350 0.000 0.000 0.268 316 T C 1.873 176.717 174.700 0.240 0.000 1.035 316 T CA 1.845 64.048 62.100 0.171 0.000 1.151 316 T CB -0.356 68.607 68.868 0.158 0.000 0.862 316 T HN 0.302 nan 8.240 nan 0.000 0.438 317 L N 0.033 121.372 121.223 0.194 0.000 2.056 317 L HA -0.062 4.278 4.340 0.000 0.000 0.207 317 L C 2.410 179.401 176.870 0.203 0.000 1.078 317 L CA 0.604 55.575 54.840 0.219 0.000 0.749 317 L CB -0.531 41.681 42.059 0.256 0.000 0.901 317 L HN 0.196 nan 8.230 nan 0.000 0.433 318 L N 0.163 121.502 121.223 0.193 0.000 2.017 318 L HA -0.216 4.124 4.340 0.000 0.000 0.208 318 L C 2.560 179.455 176.870 0.042 0.000 1.073 318 L CA 1.666 56.571 54.840 0.108 0.000 0.745 318 L CB -1.008 41.117 42.059 0.109 0.000 0.894 318 L HN 0.211 nan 8.230 nan 0.000 0.432 319 K N -1.304 119.106 120.400 0.015 0.000 2.059 319 K HA -0.253 4.067 4.320 0.000 0.000 0.212 319 K C 2.132 178.634 176.600 -0.164 0.000 1.050 319 K CA 2.095 58.307 56.287 -0.124 0.000 0.927 319 K CB -0.254 32.096 32.500 -0.250 0.000 0.714 319 K HN 0.287 nan 8.250 nan 0.000 0.447 320 Y N -1.266 119.072 120.300 0.062 0.000 2.503 320 Y HA 0.129 4.679 4.550 -0.000 0.000 0.278 320 Y C 2.239 178.167 175.900 0.047 0.000 1.111 320 Y CA 0.599 58.738 58.100 0.065 0.000 1.270 320 Y CB 0.263 38.746 38.460 0.039 0.000 1.063 320 Y HN 0.194 nan 8.280 nan 0.000 0.548 321 G N -1.152 107.737 108.800 0.147 0.000 2.623 321 G HA2 -0.095 3.865 3.960 0.000 0.000 0.214 321 G HA3 -0.095 3.865 3.960 0.000 0.000 0.214 321 G C 1.601 176.483 174.900 -0.030 0.000 1.138 321 G CA 0.559 45.692 45.100 0.054 0.000 0.794 321 G HN 0.262 nan 8.290 nan 0.000 0.535 322 V N 0.298 120.177 119.914 -0.059 0.000 2.488 322 V HA -0.065 4.055 4.120 0.000 0.000 0.246 322 V C 2.468 178.365 176.094 -0.328 0.000 1.046 322 V CA 1.797 63.987 62.300 -0.183 0.000 1.053 322 V CB -0.418 31.282 31.823 -0.205 0.000 0.679 322 V HN 0.498 nan 8.190 nan 0.000 0.458 323 H N -0.032 118.875 119.070 -0.271 0.000 2.421 323 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 323 H C 2.294 177.225 175.328 -0.662 0.000 1.087 323 H CA 1.864 57.601 56.048 -0.517 0.000 1.330 323 H CB 0.097 29.654 29.762 -0.342 0.000 1.388 323 H HN 0.507 nan 8.280 nan 0.000 0.526 324 E N -0.011 120.050 120.200 -0.232 0.000 2.106 324 E HA -0.118 4.232 4.350 0.000 0.000 0.192 324 E C 1.689 178.134 176.600 -0.259 0.000 0.984 324 E CA 0.722 56.989 56.400 -0.221 0.000 0.806 324 E CB 0.146 29.768 29.700 -0.130 0.000 0.750 324 E HN 0.349 nan 8.360 nan 0.000 0.458 325 I N 0.954 121.377 120.570 -0.244 0.000 2.252 325 I HA -0.230 3.940 4.170 0.000 0.000 0.245 325 I C 2.307 178.268 176.117 -0.262 0.000 1.102 325 I CA 1.261 62.431 61.300 -0.217 0.000 1.385 325 I CB -0.907 36.995 38.000 -0.163 0.000 1.064 325 I HN 0.161 nan 8.210 nan 0.000 0.414 326 I N -0.152 120.192 120.570 -0.377 0.000 2.179 326 I HA -0.349 3.821 4.170 0.000 0.000 0.242 326 I C 2.585 178.544 176.117 -0.262 0.000 1.088 326 I CA 1.592 62.665 61.300 -0.379 0.000 1.357 326 I CB -0.441 37.243 38.000 -0.527 0.000 1.051 326 I HN 0.103 nan 8.210 nan 0.000 0.409 327 Y N 0.464 120.643 120.300 -0.201 0.000 2.263 327 Y HA -0.144 4.407 4.550 0.000 0.000 0.292 327 Y C 2.843 178.653 175.900 -0.150 0.000 1.130 327 Y CA 0.802 58.771 58.100 -0.218 0.000 1.179 327 Y CB -1.785 36.474 38.460 -0.335 0.000 0.998 327 Y HN 0.105 nan 8.280 nan 0.000 0.532 328 T N 0.412 114.930 114.554 -0.060 0.000 2.635 328 T HA -0.257 4.093 4.350 0.000 0.000 0.267 328 T C 2.018 176.691 174.700 -0.045 0.000 1.040 328 T CA 2.026 64.066 62.100 -0.100 0.000 1.156 328 T CB -0.372 68.468 68.868 -0.047 0.000 0.863 328 T HN 0.281 nan 8.240 nan 0.000 0.430 329 M N 0.117 119.673 119.600 -0.074 0.000 2.254 329 M HA 0.096 4.576 4.480 0.000 0.000 0.265 329 M C 2.349 178.625 176.300 -0.040 0.000 1.066 329 M CA 0.876 56.123 55.300 -0.088 0.000 1.123 329 M CB -0.514 31.938 32.600 -0.247 0.000 1.388 329 M HN 0.195 nan 8.290 nan 0.000 0.425 330 L N 0.419 121.626 121.223 -0.026 0.000 2.021 330 L HA -0.278 4.062 4.340 0.000 0.000 0.215 330 L C 2.718 179.591 176.870 0.006 0.000 1.074 330 L CA 1.715 56.549 54.840 -0.009 0.000 0.760 330 L CB -0.622 41.443 42.059 0.010 0.000 0.889 330 L HN 0.323 nan 8.230 nan 0.000 0.433 331 A N -1.129 121.722 122.820 0.051 0.000 1.978 331 A HA -0.222 4.098 4.320 0.000 0.000 0.220 331 A C 2.344 179.990 177.584 0.103 0.000 1.170 331 A CA 2.074 54.163 52.037 0.086 0.000 0.636 331 A CB -0.541 18.543 19.000 0.139 0.000 0.810 331 A HN 0.507 nan 8.150 nan 0.000 0.448 332 S N -0.318 115.444 115.700 0.102 0.000 2.419 332 S HA -0.017 4.453 4.470 0.000 0.000 0.233 332 S C 1.392 176.044 174.600 0.086 0.000 1.016 332 S CA 1.207 59.467 58.200 0.101 0.000 0.974 332 S CB -0.276 62.978 63.200 0.091 0.000 0.786 332 S HN 0.563 nan 8.310 nan 0.000 0.492 333 L N 0.000 121.262 121.223 0.065 0.000 2.607 333 L HA 0.328 4.668 4.340 0.000 0.000 0.228 333 L C 0.198 177.128 176.870 0.099 0.000 1.123 333 L CA 0.163 55.049 54.840 0.077 0.000 0.890 333 L CB -0.236 41.850 42.059 0.045 0.000 1.103 333 L HN 0.235 nan 8.230 nan 0.000 0.468 334 M N 0.682 120.335 119.600 0.089 0.000 2.456 334 M HA 0.299 4.779 4.480 0.000 0.000 0.324 334 M C -0.569 175.857 176.300 0.210 0.000 1.124 334 M CA -0.564 54.813 55.300 0.128 0.000 0.959 334 M CB 2.067 34.653 32.600 -0.022 0.000 1.692 334 M HN 0.037 nan 8.290 nan 0.000 0.444 335 N N 1.508 120.397 118.700 0.315 0.000 2.906 335 N HA 0.377 5.117 4.740 0.000 0.000 0.327 335 N C -0.027 175.672 175.510 0.315 0.000 1.344 335 N CA -0.985 52.226 53.050 0.269 0.000 0.823 335 N CB 0.355 38.981 38.487 0.231 0.000 1.351 335 N HN 0.588 nan 8.380 nan 0.000 0.604 336 K N -1.795 118.725 120.400 0.201 0.000 2.515 336 K HA 0.010 4.330 4.320 0.000 0.000 0.196 336 K C -0.422 176.204 176.600 0.043 0.000 1.038 336 K CA 1.183 57.548 56.287 0.130 0.000 0.967 336 K CB -0.094 32.451 32.500 0.075 0.000 0.780 336 K HN 0.420 nan 8.250 nan 0.000 0.483 337 D N 0.262 120.740 120.400 0.131 0.000 2.449 337 D HA 0.154 4.794 4.640 0.000 0.000 0.210 337 D C 0.666 177.058 176.300 0.152 0.000 1.094 337 D CA 0.585 54.653 54.000 0.113 0.000 0.846 337 D CB 1.362 42.276 40.800 0.190 0.000 1.003 337 D HN 0.404 nan 8.370 nan 0.000 0.504 338 G N 0.020 108.972 108.800 0.253 0.000 2.325 338 G HA2 0.343 4.303 3.960 0.000 0.000 0.295 338 G HA3 0.343 4.303 3.960 0.000 0.000 0.295 338 G C -2.134 172.792 174.900 0.043 0.000 1.274 338 G CA -0.336 44.737 45.100 -0.045 0.000 0.857 338 G HN 0.022 nan 8.290 nan 0.000 0.499 339 V N 0.348 120.052 119.914 -0.350 0.000 2.709 339 V HA 0.693 4.813 4.120 0.000 0.000 0.308 339 V C -0.265 175.727 176.094 -0.169 0.000 1.062 339 V CA -0.875 61.348 62.300 -0.128 0.000 0.901 339 V CB 1.438 33.212 31.823 -0.082 0.000 1.003 339 V HN 0.794 nan 8.190 nan 0.000 0.425 340 L N 6.268 127.534 121.223 0.071 0.000 2.453 340 L HA 0.324 4.664 4.340 0.000 0.000 0.272 340 L C -0.292 176.631 176.870 0.089 0.000 1.182 340 L CA 0.385 55.321 54.840 0.159 0.000 0.858 340 L CB 0.902 43.072 42.059 0.185 0.000 1.120 340 L HN 0.540 nan 8.230 nan 0.000 0.474 341 I N 1.835 122.469 120.570 0.107 0.000 2.740 341 I HA 0.245 4.415 4.170 0.000 0.000 0.303 341 I C 0.329 176.464 176.117 0.030 0.000 1.044 341 I CA -0.014 61.334 61.300 0.078 0.000 1.064 341 I CB 1.951 40.026 38.000 0.126 0.000 1.249 341 I HN 0.648 nan 8.210 nan 0.000 0.433 342 S N 4.174 119.855 115.700 -0.032 0.000 3.572 342 S HA -0.185 4.285 4.470 0.000 0.000 0.394 342 S C 0.584 175.151 174.600 -0.055 0.000 0.923 342 S CA 1.314 59.442 58.200 -0.120 0.000 1.291 342 S CB -1.228 61.785 63.200 -0.313 0.000 0.914 342 S HN 1.005 nan 8.310 nan 0.000 0.545 343 E N -0.659 119.535 120.200 -0.010 0.000 2.791 343 E HA -0.182 4.168 4.350 0.000 0.000 0.271 343 E C 1.119 177.735 176.600 0.026 0.000 1.044 343 E CA 2.233 58.637 56.400 0.008 0.000 0.814 343 E CB -1.613 28.084 29.700 -0.005 0.000 1.400 343 E HN 2.300 nan 8.360 nan 0.000 0.423 344 G N -1.068 107.761 108.800 0.047 0.000 2.162 344 G HA2 -0.400 3.560 3.960 0.000 0.000 0.260 344 G HA3 -0.400 3.560 3.960 0.000 0.000 0.260 344 G C 0.756 175.710 174.900 0.089 0.000 0.976 344 G CA 0.486 45.635 45.100 0.081 0.000 0.655 344 G HN 0.364 nan 8.290 nan 0.000 0.533 345 Q N -0.029 119.809 119.800 0.063 0.000 2.369 345 Q HA 0.185 4.525 4.340 0.000 0.000 0.206 345 Q C 1.511 177.598 176.000 0.145 0.000 0.963 345 Q CA 1.387 57.234 55.803 0.073 0.000 0.894 345 Q CB 0.292 29.039 28.738 0.015 0.000 0.965 345 Q HN 0.822 nan 8.270 nan 0.000 0.475 346 G N -0.545 108.357 108.800 0.169 0.000 3.015 346 G HA2 0.554 4.514 3.960 0.000 0.000 0.281 346 G HA3 0.554 4.514 3.960 0.000 0.000 0.281 346 G C -1.819 173.276 174.900 0.326 0.000 1.386 346 G CA -0.576 44.686 45.100 0.270 0.000 0.959 346 G HN 0.085 nan 8.290 nan 0.000 0.522 347 F N 0.480 120.528 119.950 0.162 0.000 2.915 347 F HA 0.545 5.072 4.527 -0.000 0.000 0.350 347 F C -0.479 175.422 175.800 0.167 0.000 1.248 347 F CA -0.830 57.258 58.000 0.147 0.000 1.084 347 F CB 1.791 40.855 39.000 0.107 0.000 1.391 347 F HN 0.427 nan 8.300 nan 0.000 0.548 348 M N 6.268 125.777 119.600 -0.150 0.000 2.108 348 M HA 0.308 4.788 4.480 0.000 0.000 0.354 348 M C 0.163 176.355 176.300 -0.181 0.000 1.229 348 M CA -0.297 54.996 55.300 -0.010 0.000 1.081 348 M CB 1.003 33.706 32.600 0.172 0.000 1.606 348 M HN 0.755 nan 8.290 nan 0.000 0.467 349 T N 1.347 115.930 114.554 0.048 0.000 2.860 349 T HA 0.204 4.554 4.350 0.000 0.000 0.299 349 T C 0.949 175.690 174.700 0.068 0.000 1.045 349 T CA -0.438 61.710 62.100 0.079 0.000 1.071 349 T CB 1.095 70.109 68.868 0.244 0.000 0.985 349 T HN 0.913 nan 8.240 nan 0.000 0.537 350 R N 0.366 120.797 120.500 -0.115 0.000 2.075 350 R HA -0.105 4.235 4.340 0.000 0.000 0.232 350 R C 2.378 178.601 176.300 -0.128 0.000 1.126 350 R CA 1.287 57.158 56.100 -0.381 0.000 0.963 350 R CB -0.288 29.547 30.300 -0.773 0.000 0.858 350 R HN 0.895 nan 8.270 nan 0.000 0.435 351 E N 0.215 120.405 120.200 -0.017 0.000 2.058 351 E HA -0.243 4.107 4.350 0.000 0.000 0.194 351 E C 1.716 178.385 176.600 0.114 0.000 0.997 351 E CA 1.415 57.843 56.400 0.047 0.000 0.801 351 E CB -0.322 29.430 29.700 0.086 0.000 0.746 351 E HN 0.332 nan 8.360 nan 0.000 0.450 352 F N 1.470 121.443 119.950 0.039 0.000 2.126 352 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 352 F C 2.213 178.049 175.800 0.059 0.000 1.096 352 F CA 1.389 59.420 58.000 0.053 0.000 1.255 352 F CB -0.480 38.557 39.000 0.061 0.000 0.997 352 F HN -0.008 nan 8.300 nan 0.000 0.479 353 L N -0.012 121.158 121.223 -0.088 0.000 2.093 353 L HA -0.207 4.133 4.340 0.000 0.000 0.208 353 L C 2.520 179.353 176.870 -0.061 0.000 1.085 353 L CA 1.470 56.243 54.840 -0.112 0.000 0.755 353 L CB -0.726 41.416 42.059 0.138 0.000 0.904 353 L HN 0.045 nan 8.230 nan 0.000 0.435 354 K N 0.088 120.473 120.400 -0.026 0.000 2.113 354 K HA -0.156 4.164 4.320 0.000 0.000 0.208 354 K C 1.669 178.253 176.600 -0.027 0.000 1.047 354 K CA 1.704 57.984 56.287 -0.010 0.000 0.928 354 K CB -0.129 32.363 32.500 -0.013 0.000 0.716 354 K HN 0.337 nan 8.250 nan 0.000 0.446 355 S N 0.289 115.952 115.700 -0.061 0.000 2.677 355 S HA 0.158 4.628 4.470 0.000 0.000 0.246 355 S C 1.205 175.744 174.600 -0.102 0.000 1.005 355 S CA -0.275 57.894 58.200 -0.052 0.000 1.062 355 S CB -0.220 62.977 63.200 -0.006 0.000 0.778 355 S HN 0.140 nan 8.310 nan 0.000 0.461 356 L N 0.214 121.372 121.223 -0.108 0.000 2.121 356 L HA 0.392 4.732 4.340 0.000 0.000 0.200 356 L C 1.652 178.499 176.870 -0.039 0.000 1.077 356 L CA 1.039 55.805 54.840 -0.123 0.000 0.766 356 L CB -0.358 41.636 42.059 -0.109 0.000 0.931 356 L HN 0.656 nan 8.230 nan 0.000 0.452 357 R N -1.444 119.074 120.500 0.030 0.000 2.888 357 R HA 0.495 4.835 4.340 0.000 0.000 0.277 357 R C 0.564 176.903 176.300 0.065 0.000 0.981 357 R CA 0.155 56.290 56.100 0.058 0.000 0.841 357 R CB -0.042 30.320 30.300 0.103 0.000 1.405 357 R HN -0.185 nan 8.270 nan 0.000 0.472 358 K N 0.198 120.629 120.400 0.052 0.000 2.057 358 K HA -0.001 4.319 4.320 0.000 0.000 0.207 358 K C 0.074 176.669 176.600 -0.008 0.000 1.049 358 K CA 2.375 58.674 56.287 0.019 0.000 0.931 358 K CB -1.117 31.388 32.500 0.009 0.000 0.714 358 K HN 0.678 nan 8.250 nan 0.000 0.440 359 P HA 0.149 nan 4.420 nan 0.000 0.216 359 P C 0.878 178.033 177.300 -0.243 0.000 1.151 359 P CA 0.380 63.360 63.100 -0.201 0.000 0.863 359 P CB 0.048 31.511 31.700 -0.395 0.000 0.790 360 F N -0.101 119.790 119.950 -0.099 0.000 2.811 360 F HA 0.254 4.781 4.527 -0.000 0.000 0.301 360 F C 2.235 178.031 175.800 -0.007 0.000 1.151 360 F CA 0.510 58.455 58.000 -0.093 0.000 1.412 360 F CB -0.707 38.197 39.000 -0.160 0.000 1.113 360 F HN -0.049 nan 8.300 nan 0.000 0.579 361 G N -0.730 108.143 108.800 0.122 0.000 2.650 361 G HA2 -0.113 3.847 3.960 0.000 0.000 0.214 361 G HA3 -0.113 3.847 3.960 0.000 0.000 0.214 361 G C 1.019 175.973 174.900 0.089 0.000 1.136 361 G CA 0.519 45.668 45.100 0.081 0.000 0.789 361 G HN 0.264 nan 8.290 nan 0.000 0.536 362 D N -0.584 119.869 120.400 0.088 0.000 2.431 362 D HA 0.084 4.724 4.640 0.000 0.000 0.213 362 D C 1.251 177.619 176.300 0.112 0.000 1.130 362 D CA -0.568 53.476 54.000 0.074 0.000 0.834 362 D CB 0.236 41.049 40.800 0.022 0.000 0.985 362 D HN 0.239 nan 8.370 nan 0.000 0.504 363 F N 1.610 121.564 119.950 0.007 0.000 2.102 363 F HA -0.116 4.411 4.527 0.000 0.000 0.298 363 F C 1.857 177.698 175.800 0.068 0.000 1.105 363 F CA 1.388 59.409 58.000 0.035 0.000 1.239 363 F CB 0.164 39.221 39.000 0.094 0.000 0.991 363 F HN -0.192 nan 8.300 nan 0.000 0.474 364 M N -0.679 118.982 119.600 0.102 0.000 2.461 364 M HA 0.044 4.524 4.480 0.000 0.000 0.255 364 M C 1.828 178.214 176.300 0.143 0.000 1.137 364 M CA 0.431 55.742 55.300 0.018 0.000 1.086 364 M CB -0.642 32.094 32.600 0.227 0.000 1.356 364 M HN 0.053 nan 8.290 nan 0.000 0.487 365 E N 0.958 121.261 120.200 0.171 0.000 2.058 365 E HA -0.133 4.217 4.350 0.000 0.000 0.194 365 E C -0.732 175.951 176.600 0.139 0.000 0.997 365 E CA 1.546 58.062 56.400 0.193 0.000 0.801 365 E CB -1.387 28.375 29.700 0.104 0.000 0.746 365 E HN 0.304 nan 8.360 nan 0.000 0.450 366 P HA -0.090 nan 4.420 nan 0.000 0.221 366 P C 1.032 178.328 177.300 -0.007 0.000 1.150 366 P CA 1.364 64.468 63.100 0.006 0.000 0.800 366 P CB -0.011 31.654 31.700 -0.059 0.000 0.787 367 K N -1.674 118.668 120.400 -0.097 0.000 2.167 367 K HA 0.011 4.331 4.320 0.000 0.000 0.203 367 K C 1.861 178.427 176.600 -0.056 0.000 1.052 367 K CA 1.004 57.189 56.287 -0.170 0.000 0.956 367 K CB -0.601 31.652 32.500 -0.411 0.000 0.735 367 K HN 0.139 nan 8.250 nan 0.000 0.451 368 F N 2.536 122.495 119.950 0.015 0.000 2.146 368 F HA -0.111 4.416 4.527 0.000 0.000 0.298 368 F C 2.227 178.061 175.800 0.057 0.000 1.096 368 F CA 1.361 59.385 58.000 0.040 0.000 1.275 368 F CB -0.220 38.797 39.000 0.028 0.000 1.008 368 F HN 0.071 nan 8.300 nan 0.000 0.480 369 E N -0.701 119.645 120.200 0.243 0.000 2.077 369 E HA -0.239 4.111 4.350 0.000 0.000 0.193 369 E C 2.036 178.731 176.600 0.159 0.000 0.989 369 E CA 1.397 57.896 56.400 0.166 0.000 0.800 369 E CB -0.449 29.328 29.700 0.129 0.000 0.746 369 E HN 0.408 nan 8.360 nan 0.000 0.452 370 F N 1.616 121.589 119.950 0.039 0.000 2.134 370 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 370 F C 2.163 178.018 175.800 0.092 0.000 1.097 370 F CA 1.397 59.421 58.000 0.041 0.000 1.264 370 F CB -0.376 38.611 39.000 -0.022 0.000 1.001 370 F HN -0.046 nan 8.300 nan 0.000 0.479 371 A N 0.202 123.030 122.820 0.014 0.000 1.883 371 A HA -0.170 4.150 4.320 0.000 0.000 0.217 371 A C 2.348 179.914 177.584 -0.029 0.000 1.186 371 A CA 2.206 54.223 52.037 -0.033 0.000 0.624 371 A CB -1.498 17.534 19.000 0.054 0.000 0.822 371 A HN 0.295 nan 8.150 nan 0.000 0.444 372 V N 0.117 120.052 119.914 0.035 0.000 2.282 372 V HA -0.326 3.794 4.120 0.000 0.000 0.249 372 V C 2.542 178.614 176.094 -0.037 0.000 1.057 372 V CA 2.568 64.886 62.300 0.030 0.000 1.032 372 V CB -0.652 31.211 31.823 0.067 0.000 0.645 372 V HN 0.574 nan 8.190 nan 0.000 0.447 373 K N -1.264 119.092 120.400 -0.074 0.000 2.031 373 K HA -0.126 4.194 4.320 0.000 0.000 0.205 373 K C 2.115 178.601 176.600 -0.191 0.000 1.049 373 K CA 1.570 57.793 56.287 -0.108 0.000 0.939 373 K CB -0.333 32.125 32.500 -0.070 0.000 0.717 373 K HN 0.384 nan 8.250 nan 0.000 0.438 374 F N 2.751 122.382 119.950 -0.531 0.000 2.095 374 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 374 F C 1.530 177.143 175.800 -0.312 0.000 1.104 374 F CA 1.696 59.354 58.000 -0.571 0.000 1.232 374 F CB -0.342 38.078 39.000 -0.967 0.000 0.987 374 F HN 0.073 nan 8.300 nan 0.000 0.475 375 N N -0.195 118.417 118.700 -0.148 0.000 2.381 375 N HA -0.101 4.639 4.740 0.000 0.000 0.182 375 N C 1.784 177.195 175.510 -0.165 0.000 1.025 375 N CA 0.581 53.554 53.050 -0.129 0.000 0.888 375 N CB -0.264 38.216 38.487 -0.011 0.000 0.965 375 N HN 0.335 nan 8.380 nan 0.000 0.438 376 A N 0.826 123.547 122.820 -0.166 0.000 2.125 376 A HA -0.036 4.284 4.320 0.000 0.000 0.219 376 A C 1.885 179.354 177.584 -0.193 0.000 1.156 376 A CA 0.745 52.697 52.037 -0.142 0.000 0.671 376 A CB -0.416 18.517 19.000 -0.110 0.000 0.794 376 A HN 0.235 nan 8.150 nan 0.000 0.459 377 L N -1.076 119.962 121.223 -0.309 0.000 2.478 377 L HA -0.009 4.332 4.340 0.000 0.000 0.223 377 L C 0.327 177.003 176.870 -0.324 0.000 1.140 377 L CA 0.404 55.025 54.840 -0.365 0.000 0.842 377 L CB -0.610 41.113 42.059 -0.560 0.000 0.953 377 L HN 0.451 nan 8.230 nan 0.000 0.452 378 E N 0.511 120.567 120.200 -0.239 0.000 2.328 378 E HA -0.214 4.136 4.350 0.000 0.000 0.233 378 E C -0.298 176.249 176.600 -0.089 0.000 1.219 378 E CA -0.113 56.214 56.400 -0.122 0.000 0.717 378 E CB -1.016 28.657 29.700 -0.046 0.000 1.210 378 E HN 0.168 nan 8.360 nan 0.000 0.381 379 L N 1.311 122.412 121.223 -0.205 0.000 2.467 379 L HA 0.117 4.457 4.340 0.000 0.000 0.270 379 L C 1.044 177.919 176.870 0.008 0.000 1.205 379 L CA 0.673 55.440 54.840 -0.120 0.000 0.828 379 L CB 0.093 42.014 42.059 -0.230 0.000 1.101 379 L HN 0.211 nan 8.230 nan 0.000 0.479 380 D N -0.858 119.577 120.400 0.058 0.000 2.449 380 D HA 0.203 4.843 4.640 0.000 0.000 0.250 380 D C 0.450 176.763 176.300 0.021 0.000 1.050 380 D CA -0.590 53.435 54.000 0.041 0.000 1.024 380 D CB 0.629 41.439 40.800 0.016 0.000 1.218 380 D HN 0.373 nan 8.370 nan 0.000 0.566 381 D N -0.284 120.146 120.400 0.050 0.000 2.149 381 D HA -0.237 4.403 4.640 0.000 0.000 0.194 381 D C 1.953 178.158 176.300 -0.158 0.000 1.001 381 D CA 2.328 56.315 54.000 -0.021 0.000 0.849 381 D CB -0.309 40.656 40.800 0.276 0.000 0.939 381 D HN 0.526 nan 8.370 nan 0.000 0.449 382 S N 1.019 116.668 115.700 -0.086 0.000 2.383 382 S HA -0.181 4.289 4.470 0.000 0.000 0.229 382 S C 1.537 176.099 174.600 -0.063 0.000 1.030 382 S CA 1.237 59.335 58.200 -0.169 0.000 1.002 382 S CB -0.148 62.800 63.200 -0.420 0.000 0.829 382 S HN 0.082 nan 8.310 nan 0.000 0.467 383 D N 1.955 122.341 120.400 -0.024 0.000 2.097 383 D HA 0.028 4.668 4.640 0.000 0.000 0.197 383 D C 2.094 178.438 176.300 0.073 0.000 0.984 383 D CA 1.100 55.128 54.000 0.046 0.000 0.826 383 D CB -0.509 40.329 40.800 0.063 0.000 0.973 383 D HN 0.385 nan 8.370 nan 0.000 0.460 384 L N 0.986 122.223 121.223 0.024 0.000 2.083 384 L HA -0.131 4.209 4.340 0.000 0.000 0.209 384 L C 2.604 179.509 176.870 0.059 0.000 1.083 384 L CA 0.999 55.908 54.840 0.116 0.000 0.752 384 L CB -0.434 41.685 42.059 0.100 0.000 0.899 384 L HN -0.037 nan 8.230 nan 0.000 0.433 385 A N 0.521 123.193 122.820 -0.246 0.000 1.917 385 A HA -0.216 4.104 4.320 0.000 0.000 0.219 385 A C 2.193 179.920 177.584 0.238 0.000 1.182 385 A CA 1.875 53.848 52.037 -0.107 0.000 0.633 385 A CB -0.700 18.190 19.000 -0.183 0.000 0.819 385 A HN 0.424 nan 8.150 nan 0.000 0.448 386 I N -2.326 118.367 120.570 0.206 0.000 2.333 386 I HA -0.131 4.039 4.170 0.000 0.000 0.246 386 I C 2.349 178.638 176.117 0.287 0.000 1.106 386 I CA 1.140 62.588 61.300 0.246 0.000 1.411 386 I CB -0.497 37.626 38.000 0.205 0.000 1.082 386 I HN 0.367 nan 8.210 nan 0.000 0.420 387 F N 2.402 122.439 119.950 0.145 0.000 2.095 387 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 387 F C 2.274 178.164 175.800 0.150 0.000 1.104 387 F CA 1.573 59.663 58.000 0.150 0.000 1.232 387 F CB -0.446 38.653 39.000 0.164 0.000 0.987 387 F HN -0.108 nan 8.300 nan 0.000 0.475 388 I N 0.150 120.763 120.570 0.072 0.000 2.264 388 I HA -0.334 3.836 4.170 0.000 0.000 0.248 388 I C 2.643 178.801 176.117 0.068 0.000 1.111 388 I CA 1.296 62.585 61.300 -0.018 0.000 1.382 388 I CB -0.880 37.175 38.000 0.093 0.000 1.060 388 I HN 0.253 nan 8.210 nan 0.000 0.418 389 A N 0.203 123.147 122.820 0.206 0.000 1.898 389 A HA -0.132 4.188 4.320 0.000 0.000 0.216 389 A C 2.438 180.065 177.584 0.072 0.000 1.181 389 A CA 1.503 53.639 52.037 0.166 0.000 0.620 389 A CB -0.956 18.156 19.000 0.186 0.000 0.819 389 A HN 0.210 nan 8.150 nan 0.000 0.442 390 V N 0.427 120.376 119.914 0.059 0.000 2.282 390 V HA -0.334 3.786 4.120 0.000 0.000 0.249 390 V C 2.433 178.501 176.094 -0.043 0.000 1.057 390 V CA 2.324 64.643 62.300 0.032 0.000 1.032 390 V CB -0.711 31.154 31.823 0.069 0.000 0.645 390 V HN 0.594 nan 8.190 nan 0.000 0.447 391 I N -0.723 119.748 120.570 -0.166 0.000 2.226 391 I HA -0.254 3.916 4.170 0.000 0.000 0.245 391 I C 2.228 178.312 176.117 -0.056 0.000 1.100 391 I CA 1.731 62.923 61.300 -0.180 0.000 1.374 391 I CB -0.293 37.516 38.000 -0.319 0.000 1.057 391 I HN 0.253 nan 8.210 nan 0.000 0.413 392 I N 0.147 120.707 120.570 -0.016 0.000 2.252 392 I HA -0.222 3.948 4.170 0.000 0.000 0.245 392 I C 1.262 177.441 176.117 0.103 0.000 1.102 392 I CA 0.880 62.203 61.300 0.039 0.000 1.385 392 I CB -0.097 37.902 38.000 -0.002 0.000 1.064 392 I HN 0.128 nan 8.210 nan 0.000 0.414 393 L N 1.675 122.957 121.223 0.098 0.000 2.919 393 L HA 0.127 4.467 4.340 0.000 0.000 0.242 393 L C 0.220 177.133 176.870 0.072 0.000 1.366 393 L CA 0.511 55.422 54.840 0.118 0.000 1.212 393 L CB -1.443 40.688 42.059 0.120 0.000 1.604 393 L HN 0.086 nan 8.230 nan 0.000 0.433 394 S N 0.320 116.054 115.700 0.056 0.000 2.422 394 S HA 0.263 4.733 4.470 0.000 0.000 0.283 394 S C 1.439 176.054 174.600 0.025 0.000 1.163 394 S CA -0.317 57.902 58.200 0.030 0.000 1.054 394 S CB 1.423 64.630 63.200 0.013 0.000 0.967 394 S HN 0.594 nan 8.310 nan 0.000 0.499 395 G N 1.843 110.654 108.800 0.019 0.000 2.776 395 G HA2 -0.079 3.881 3.960 0.000 0.000 0.209 395 G HA3 -0.079 3.881 3.960 0.000 0.000 0.209 395 G C 0.664 175.556 174.900 -0.013 0.000 1.145 395 G CA 0.000 45.105 45.100 0.007 0.000 0.791 395 G HN 0.772 nan 8.290 nan 0.000 0.530 396 D N -0.321 120.063 120.400 -0.026 0.000 2.368 396 D HA 0.055 4.695 4.640 0.000 0.000 0.218 396 D C 0.590 176.827 176.300 -0.105 0.000 1.112 396 D CA -0.513 53.455 54.000 -0.053 0.000 0.834 396 D CB 0.128 40.902 40.800 -0.045 0.000 0.953 396 D HN -0.104 nan 8.370 nan 0.000 0.505 397 R N 2.185 122.619 120.500 -0.110 0.000 2.491 397 R HA 0.273 4.613 4.340 0.000 0.000 0.283 397 R C -2.167 173.991 176.300 -0.237 0.000 1.072 397 R CA -1.853 54.107 56.100 -0.234 0.000 1.048 397 R CB -0.534 29.698 30.300 -0.113 0.000 0.983 397 R HN 0.198 nan 8.270 nan 0.000 0.450 398 P HA 0.067 nan 4.420 nan 0.000 0.271 398 P C 0.521 177.776 177.300 -0.075 0.000 1.216 398 P CA 0.216 63.191 63.100 -0.209 0.000 0.776 398 P CB 0.645 32.204 31.700 -0.234 0.000 0.881 399 G N 1.482 110.269 108.800 -0.023 0.000 2.157 399 G HA2 -0.216 3.744 3.960 0.000 0.000 0.239 399 G HA3 -0.216 3.744 3.960 0.000 0.000 0.239 399 G C 0.002 174.913 174.900 0.019 0.000 0.982 399 G CA -0.328 44.785 45.100 0.020 0.000 0.650 399 G HN 0.466 nan 8.290 nan 0.000 0.527 400 L N 0.252 121.476 121.223 0.003 0.000 2.456 400 L HA 0.347 4.687 4.340 0.000 0.000 0.272 400 L C 1.967 178.835 176.870 -0.004 0.000 1.189 400 L CA -0.332 54.510 54.840 0.002 0.000 0.846 400 L CB 0.742 42.798 42.059 -0.005 0.000 1.111 400 L HN 0.112 nan 8.230 nan 0.000 0.475 401 L N 1.690 122.908 121.223 -0.007 0.000 2.316 401 L HA 0.130 4.470 4.340 0.000 0.000 0.207 401 L C 0.617 177.479 176.870 -0.013 0.000 1.070 401 L CA 0.460 55.294 54.840 -0.010 0.000 0.820 401 L CB 0.024 42.075 42.059 -0.012 0.000 0.992 401 L HN 0.596 nan 8.230 nan 0.000 0.466 402 N N -0.447 118.242 118.700 -0.018 0.000 2.746 402 N HA 0.172 4.912 4.740 0.000 0.000 0.250 402 N C 0.354 175.854 175.510 -0.017 0.000 1.146 402 N CA -0.070 52.968 53.050 -0.018 0.000 0.828 402 N CB 1.392 39.864 38.487 -0.024 0.000 1.158 402 N HN -0.222 nan 8.380 nan 0.000 0.519 403 V N 2.761 122.669 119.914 -0.011 0.000 2.548 403 V HA -0.159 3.961 4.120 0.000 0.000 0.249 403 V C 2.410 178.503 176.094 -0.001 0.000 1.055 403 V CA 1.468 63.764 62.300 -0.006 0.000 1.065 403 V CB -0.382 31.438 31.823 -0.005 0.000 0.681 403 V HN 0.610 nan 8.190 nan 0.000 0.462 404 K N 1.129 121.528 120.400 -0.002 0.000 2.001 404 K HA -0.194 4.126 4.320 0.000 0.000 0.214 404 K C -0.181 176.421 176.600 0.004 0.000 1.050 404 K CA 2.281 58.569 56.287 0.002 0.000 0.934 404 K CB -1.189 31.311 32.500 -0.000 0.000 0.718 404 K HN 0.429 nan 8.250 nan 0.000 0.443 405 P HA -0.120 nan 4.420 nan 0.000 0.223 405 P C 1.365 178.670 177.300 0.008 0.000 1.151 405 P CA 1.254 64.353 63.100 -0.001 0.000 0.787 405 P CB -0.040 31.650 31.700 -0.015 0.000 0.788 406 I N 0.474 121.049 120.570 0.008 0.000 2.163 406 I HA -0.207 3.963 4.170 0.000 0.000 0.240 406 I C 2.555 178.695 176.117 0.040 0.000 1.081 406 I CA 1.556 62.873 61.300 0.028 0.000 1.353 406 I CB -0.695 37.318 38.000 0.023 0.000 1.054 406 I HN -0.064 nan 8.210 nan 0.000 0.407 407 E N 0.645 120.863 120.200 0.030 0.000 2.110 407 E HA -0.232 4.118 4.350 0.000 0.000 0.193 407 E C 1.700 178.323 176.600 0.038 0.000 0.988 407 E CA 1.281 57.701 56.400 0.035 0.000 0.804 407 E CB -0.156 29.560 29.700 0.026 0.000 0.745 407 E HN 0.448 nan 8.360 nan 0.000 0.458 408 D N 0.836 121.253 120.400 0.030 0.000 2.133 408 D HA -0.162 4.478 4.640 0.000 0.000 0.195 408 D C 1.940 178.262 176.300 0.038 0.000 0.997 408 D CA 0.992 55.010 54.000 0.029 0.000 0.840 408 D CB -0.190 40.621 40.800 0.019 0.000 0.947 408 D HN 0.197 nan 8.370 nan 0.000 0.452 409 I N 0.325 120.921 120.570 0.044 0.000 2.286 409 I HA -0.232 3.938 4.170 0.000 0.000 0.245 409 I C 2.558 178.717 176.117 0.070 0.000 1.104 409 I CA 0.839 62.173 61.300 0.057 0.000 1.397 409 I CB -0.226 37.816 38.000 0.070 0.000 1.072 409 I HN -0.001 nan 8.210 nan 0.000 0.417 410 Q N 0.967 120.811 119.800 0.073 0.000 2.124 410 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 410 Q C 1.628 177.683 176.000 0.092 0.000 0.977 410 Q CA 1.859 57.712 55.803 0.083 0.000 0.850 410 Q CB 0.071 28.854 28.738 0.074 0.000 0.901 410 Q HN 0.418 nan 8.270 nan 0.000 0.429 411 D N 0.339 120.786 120.400 0.077 0.000 2.117 411 D HA -0.166 4.474 4.640 0.000 0.000 0.197 411 D C 1.613 177.959 176.300 0.076 0.000 0.987 411 D CA 1.006 55.054 54.000 0.080 0.000 0.829 411 D CB -0.469 40.367 40.800 0.060 0.000 0.961 411 D HN 0.278 nan 8.370 nan 0.000 0.460 412 N N 0.511 119.249 118.700 0.063 0.000 2.120 412 N HA -0.101 4.639 4.740 0.000 0.000 0.188 412 N C 1.875 177.427 175.510 0.071 0.000 1.024 412 N CA 0.717 53.800 53.050 0.054 0.000 0.852 412 N CB -0.318 38.195 38.487 0.043 0.000 1.003 412 N HN 0.191 nan 8.380 nan 0.000 0.424 413 L N 0.062 121.340 121.223 0.092 0.000 2.141 413 L HA -0.068 4.272 4.340 0.000 0.000 0.209 413 L C 2.299 179.263 176.870 0.156 0.000 1.094 413 L CA 0.532 55.443 54.840 0.119 0.000 0.763 413 L CB -0.286 41.849 42.059 0.126 0.000 0.908 413 L HN 0.161 nan 8.230 nan 0.000 0.437 414 L N -0.883 120.445 121.223 0.175 0.000 2.156 414 L HA -0.186 4.154 4.340 0.000 0.000 0.208 414 L C 2.680 179.643 176.870 0.155 0.000 1.095 414 L CA 1.052 56.060 54.840 0.280 0.000 0.770 414 L CB -0.329 41.918 42.059 0.314 0.000 0.914 414 L HN 0.324 nan 8.230 nan 0.000 0.439 415 Q N -0.463 119.374 119.800 0.062 0.000 2.084 415 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 415 Q C 2.408 178.383 176.000 -0.042 0.000 0.978 415 Q CA 1.596 57.380 55.803 -0.032 0.000 0.844 415 Q CB -0.211 28.523 28.738 -0.006 0.000 0.898 415 Q HN 0.567 nan 8.270 nan 0.000 0.426 416 A N 0.616 123.451 122.820 0.025 0.000 1.968 416 A HA -0.127 4.193 4.320 0.000 0.000 0.217 416 A C 1.982 179.595 177.584 0.049 0.000 1.169 416 A CA 0.810 52.869 52.037 0.036 0.000 0.638 416 A CB -0.377 18.665 19.000 0.069 0.000 0.812 416 A HN 0.317 nan 8.150 nan 0.000 0.446 417 L N 0.168 121.452 121.223 0.101 0.000 2.044 417 L HA -0.075 4.265 4.340 0.000 0.000 0.205 417 L C 2.208 179.116 176.870 0.062 0.000 1.075 417 L CA 2.604 57.545 54.840 0.169 0.000 0.747 417 L CB -0.783 41.487 42.059 0.352 0.000 0.903 417 L HN 0.586 nan 8.230 nan 0.000 0.435 418 E N -0.696 119.376 120.200 -0.214 0.000 2.070 418 E HA -0.303 4.047 4.350 0.000 0.000 0.197 418 E C 2.169 178.618 176.600 -0.253 0.000 1.004 418 E CA 1.935 57.957 56.400 -0.631 0.000 0.805 418 E CB -0.312 28.758 29.700 -1.050 0.000 0.744 418 E HN 0.426 nan 8.360 nan 0.000 0.451 419 L N 0.933 122.064 121.223 -0.153 0.000 2.217 419 L HA -0.136 4.204 4.340 0.000 0.000 0.211 419 L C 2.326 179.176 176.870 -0.034 0.000 1.107 419 L CA 1.711 56.502 54.840 -0.082 0.000 0.783 419 L CB -0.441 41.584 42.059 -0.058 0.000 0.919 419 L HN 0.167 nan 8.230 nan 0.000 0.442 420 Q N -0.231 119.566 119.800 -0.006 0.000 2.016 420 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 420 Q C 2.059 178.091 176.000 0.054 0.000 0.978 420 Q CA 2.157 57.973 55.803 0.022 0.000 0.833 420 Q CB -0.540 28.228 28.738 0.050 0.000 0.895 420 Q HN 0.584 nan 8.270 nan 0.000 0.427 421 L N 0.116 121.394 121.223 0.092 0.000 2.079 421 L HA -0.187 4.153 4.340 0.000 0.000 0.210 421 L C 2.467 179.409 176.870 0.120 0.000 1.081 421 L CA 1.600 56.541 54.840 0.169 0.000 0.752 421 L CB -0.497 41.632 42.059 0.117 0.000 0.896 421 L HN 0.207 nan 8.230 nan 0.000 0.433 422 K N 0.227 120.648 120.400 0.035 0.000 2.057 422 K HA -0.117 4.203 4.320 0.000 0.000 0.206 422 K C 2.095 178.696 176.600 0.002 0.000 1.050 422 K CA 1.174 57.467 56.287 0.010 0.000 0.935 422 K CB -0.129 32.354 32.500 -0.028 0.000 0.715 422 K HN 0.245 nan 8.250 nan 0.000 0.439 423 L N 0.453 121.668 121.223 -0.014 0.000 2.179 423 L HA -0.089 4.251 4.340 0.000 0.000 0.208 423 L C 2.074 178.901 176.870 -0.071 0.000 1.096 423 L CA 0.704 55.521 54.840 -0.037 0.000 0.779 423 L CB -0.244 41.791 42.059 -0.041 0.000 0.922 423 L HN 0.159 nan 8.230 nan 0.000 0.443 424 N N -1.058 117.588 118.700 -0.090 0.000 2.395 424 N HA -0.073 4.667 4.740 0.000 0.000 0.175 424 N C 0.399 175.619 175.510 -0.483 0.000 1.029 424 N CA 0.770 53.663 53.050 -0.262 0.000 0.897 424 N CB 0.372 38.704 38.487 -0.258 0.000 0.991 424 N HN 0.280 nan 8.380 nan 0.000 0.441 425 H N -0.791 118.254 119.070 -0.042 0.000 2.439 425 H HA 0.240 4.796 4.556 -0.000 0.000 0.228 425 H C -1.881 173.428 175.328 -0.033 0.000 1.423 425 H CA -1.159 54.865 56.048 -0.041 0.000 1.386 425 H CB 1.427 31.161 29.762 -0.046 0.000 1.641 425 H HN 0.261 nan 8.280 nan 0.000 0.508 426 P HA -0.101 nan 4.420 nan 0.000 0.223 426 P C 1.104 178.417 177.300 0.021 0.000 1.151 426 P CA 0.990 64.100 63.100 0.018 0.000 0.787 426 P CB 0.719 32.414 31.700 -0.008 0.000 0.788 427 E N -0.451 119.765 120.200 0.025 0.000 2.385 427 E HA 0.044 4.394 4.350 0.000 0.000 0.194 427 E C 0.772 177.383 176.600 0.019 0.000 1.013 427 E CA 0.225 56.635 56.400 0.017 0.000 0.866 427 E CB -0.457 29.249 29.700 0.009 0.000 0.832 427 E HN -0.017 nan 8.360 nan 0.000 0.500 428 S N 0.546 116.269 115.700 0.037 0.000 2.701 428 S HA 0.158 4.628 4.470 0.000 0.000 0.317 428 S C -0.147 174.453 174.600 0.001 0.000 1.149 428 S CA -0.278 57.927 58.200 0.009 0.000 1.052 428 S CB -0.196 63.000 63.200 -0.005 0.000 1.257 428 S HN 0.085 nan 8.310 nan 0.000 0.532 429 S N 3.476 119.174 115.700 -0.003 0.000 2.531 429 S HA 0.201 4.671 4.470 0.000 0.000 0.279 429 S C 0.519 175.121 174.600 0.003 0.000 1.305 429 S CA 0.078 58.280 58.200 0.004 0.000 1.058 429 S CB 0.251 63.453 63.200 0.002 0.000 0.899 429 S HN 0.873 nan 8.310 nan 0.000 0.493 430 Q N 2.268 122.082 119.800 0.023 0.000 2.494 430 Q HA -0.163 4.177 4.340 0.000 0.000 0.266 430 Q C 0.336 176.355 176.000 0.031 0.000 1.053 430 Q CA 0.789 56.618 55.803 0.043 0.000 1.029 430 Q CB -1.941 26.813 28.738 0.027 0.000 1.423 430 Q HN 0.771 nan 8.270 nan 0.000 0.516 431 L N -0.686 120.544 121.223 0.013 0.000 2.131 431 L HA -0.013 4.327 4.340 0.000 0.000 0.210 431 L C 1.546 178.416 176.870 -0.001 0.000 1.092 431 L CA 2.333 57.143 54.840 -0.049 0.000 0.759 431 L CB -0.499 41.488 42.059 -0.120 0.000 0.903 431 L HN 0.525 nan 8.230 nan 0.000 0.435 432 F N 0.438 120.348 119.950 -0.067 0.000 2.069 432 F HA -0.220 4.307 4.527 0.001 0.000 0.298 432 F C 2.345 178.137 175.800 -0.015 0.000 1.113 432 F CA 1.737 59.718 58.000 -0.031 0.000 1.214 432 F CB -0.849 38.151 39.000 -0.001 0.000 0.978 432 F HN 0.149 nan 8.300 nan 0.000 0.474 433 A N 0.366 123.182 122.820 -0.006 0.000 1.883 433 A HA -0.227 4.093 4.320 0.000 0.000 0.217 433 A C 2.275 179.797 177.584 -0.104 0.000 1.186 433 A CA 1.997 53.980 52.037 -0.091 0.000 0.624 433 A CB -0.762 18.243 19.000 0.007 0.000 0.822 433 A HN 0.478 nan 8.150 nan 0.000 0.444 434 K N -0.971 119.381 120.400 -0.080 0.000 2.063 434 K HA -0.143 4.177 4.320 0.000 0.000 0.208 434 K C 1.915 178.447 176.600 -0.112 0.000 1.048 434 K CA 1.432 57.666 56.287 -0.088 0.000 0.928 434 K CB -0.393 32.044 32.500 -0.104 0.000 0.713 434 K HN 0.405 nan 8.250 nan 0.000 0.442 435 L N 1.471 122.591 121.223 -0.171 0.000 2.056 435 L HA -0.093 4.247 4.340 0.000 0.000 0.207 435 L C 1.875 178.697 176.870 -0.081 0.000 1.078 435 L CA 1.431 56.143 54.840 -0.214 0.000 0.749 435 L CB -0.339 41.528 42.059 -0.321 0.000 0.901 435 L HN 0.111 nan 8.230 nan 0.000 0.433 436 L N -0.354 120.787 121.223 -0.137 0.000 2.131 436 L HA -0.213 4.127 4.340 0.000 0.000 0.210 436 L C 2.619 179.497 176.870 0.013 0.000 1.092 436 L CA 1.546 56.344 54.840 -0.069 0.000 0.759 436 L CB -0.761 41.142 42.059 -0.261 0.000 0.903 436 L HN 0.529 nan 8.230 nan 0.000 0.435 437 Q N -0.283 119.513 119.800 -0.006 0.000 2.378 437 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 437 Q C 1.704 177.762 176.000 0.097 0.000 0.954 437 Q CA 0.725 56.548 55.803 0.033 0.000 0.901 437 Q CB -0.163 28.581 28.738 0.011 0.000 0.981 437 Q HN 0.179 nan 8.270 nan 0.000 0.483 438 K N 0.848 121.332 120.400 0.141 0.000 2.442 438 K HA 0.067 4.388 4.320 0.000 0.000 0.198 438 K C 1.672 178.471 176.600 0.331 0.000 1.042 438 K CA 0.940 57.401 56.287 0.290 0.000 0.958 438 K CB -0.057 32.678 32.500 0.390 0.000 0.766 438 K HN 0.285 nan 8.250 nan 0.000 0.474 439 M N -0.183 119.570 119.600 0.255 0.000 2.374 439 M HA -0.138 4.342 4.480 0.000 0.000 0.264 439 M C 1.886 178.245 176.300 0.099 0.000 1.067 439 M CA 1.682 57.097 55.300 0.193 0.000 1.103 439 M CB -0.389 32.303 32.600 0.153 0.000 1.402 439 M HN 0.290 nan 8.290 nan 0.000 0.444 440 T N -2.277 112.332 114.554 0.093 0.000 2.812 440 T HA -0.112 4.238 4.350 0.000 0.000 0.264 440 T C 1.372 176.102 174.700 0.049 0.000 1.042 440 T CA 1.238 63.372 62.100 0.057 0.000 1.140 440 T CB -0.345 68.554 68.868 0.052 0.000 0.870 440 T HN 0.263 nan 8.240 nan 0.000 0.445 441 D N 1.345 121.805 120.400 0.101 0.000 2.144 441 D HA 0.019 4.659 4.640 0.000 0.000 0.199 441 D C 2.166 178.392 176.300 -0.124 0.000 0.984 441 D CA 0.766 54.822 54.000 0.094 0.000 0.834 441 D CB -0.215 40.785 40.800 0.334 0.000 0.955 441 D HN 0.377 nan 8.370 nan 0.000 0.465 442 L N 0.239 121.356 121.223 -0.177 0.000 2.027 442 L HA -0.133 4.207 4.340 0.000 0.000 0.206 442 L C 2.636 179.417 176.870 -0.149 0.000 1.074 442 L CA 0.915 55.557 54.840 -0.329 0.000 0.745 442 L CB -0.128 41.810 42.059 -0.201 0.000 0.898 442 L HN -0.116 nan 8.230 nan 0.000 0.433 443 R N -0.605 119.856 120.500 -0.065 0.000 2.081 443 R HA -0.148 4.192 4.340 0.000 0.000 0.235 443 R C 2.425 178.708 176.300 -0.029 0.000 1.131 443 R CA 1.176 57.258 56.100 -0.029 0.000 0.960 443 R CB -0.175 30.119 30.300 -0.010 0.000 0.856 443 R HN 0.277 nan 8.270 nan 0.000 0.436 444 Q N -0.096 119.683 119.800 -0.035 0.000 2.119 444 Q HA -0.105 4.235 4.340 0.000 0.000 0.201 444 Q C 2.194 178.165 176.000 -0.049 0.000 0.972 444 Q CA 1.311 57.096 55.803 -0.029 0.000 0.847 444 Q CB -0.049 28.681 28.738 -0.014 0.000 0.903 444 Q HN 0.428 nan 8.270 nan 0.000 0.433 445 I N -0.070 120.440 120.570 -0.100 0.000 2.315 445 I HA -0.230 3.940 4.170 0.000 0.000 0.248 445 I C 2.161 178.238 176.117 -0.067 0.000 1.117 445 I CA 0.616 61.828 61.300 -0.146 0.000 1.404 445 I CB -0.013 37.801 38.000 -0.310 0.000 1.071 445 I HN -0.017 nan 8.210 nan 0.000 0.419 446 V N 0.173 120.094 119.914 0.011 0.000 2.379 446 V HA -0.255 3.865 4.120 0.000 0.000 0.245 446 V C 2.440 178.564 176.094 0.049 0.000 1.044 446 V CA 2.217 64.572 62.300 0.090 0.000 1.036 446 V CB -0.822 31.031 31.823 0.050 0.000 0.664 446 V HN 0.431 nan 8.190 nan 0.000 0.453 447 T N 1.005 115.568 114.554 0.015 0.000 2.624 447 T HA -0.268 4.082 4.350 0.000 0.000 0.268 447 T C 1.593 176.298 174.700 0.009 0.000 1.041 447 T CA 2.102 64.207 62.100 0.008 0.000 1.159 447 T CB -0.345 68.522 68.868 -0.002 0.000 0.863 447 T HN 0.863 nan 8.240 nan 0.000 0.434 448 E N -0.027 120.176 120.200 0.004 0.000 2.489 448 E HA -0.042 4.308 4.350 0.000 0.000 0.193 448 E C 1.646 178.249 176.600 0.006 0.000 1.057 448 E CA 0.369 56.764 56.400 -0.008 0.000 0.866 448 E CB -0.162 29.524 29.700 -0.024 0.000 0.916 448 E HN 0.642 nan 8.360 nan 0.000 0.500 449 H N 1.193 120.222 119.070 -0.068 0.000 2.399 449 H HA -0.016 4.540 4.556 0.000 0.000 0.300 449 H C 2.123 177.453 175.328 0.004 0.000 1.048 449 H CA 1.819 57.838 56.048 -0.049 0.000 1.370 449 H CB 0.194 29.938 29.762 -0.029 0.000 1.428 449 H HN 0.128 nan 8.280 nan 0.000 0.534 450 V N -0.598 119.306 119.914 -0.017 0.000 2.626 450 V HA -0.167 3.953 4.120 0.000 0.000 0.252 450 V C 2.125 178.174 176.094 -0.076 0.000 1.067 450 V CA 2.053 64.314 62.300 -0.064 0.000 1.081 450 V CB -0.601 31.208 31.823 -0.023 0.000 0.686 450 V HN 0.525 nan 8.190 nan 0.000 0.468 451 Q N -0.396 119.369 119.800 -0.059 0.000 2.291 451 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 451 Q C 2.000 177.945 176.000 -0.092 0.000 0.976 451 Q CA 1.885 57.652 55.803 -0.060 0.000 0.875 451 Q CB -0.024 28.689 28.738 -0.042 0.000 0.927 451 Q HN 0.663 nan 8.270 nan 0.000 0.450 452 L N -0.382 120.764 121.223 -0.129 0.000 2.168 452 L HA -0.082 4.258 4.340 0.000 0.000 0.203 452 L C 2.030 178.774 176.870 -0.210 0.000 1.078 452 L CA 0.593 55.331 54.840 -0.169 0.000 0.780 452 L CB -0.403 41.566 42.059 -0.150 0.000 0.939 452 L HN 0.171 nan 8.230 nan 0.000 0.451 453 L N -0.191 120.913 121.223 -0.198 0.000 2.191 453 L HA -0.208 4.132 4.340 0.000 0.000 0.212 453 L C 2.635 179.450 176.870 -0.091 0.000 1.103 453 L CA 1.588 56.347 54.840 -0.136 0.000 0.769 453 L CB -0.997 41.022 42.059 -0.067 0.000 0.908 453 L HN 0.512 nan 8.230 nan 0.000 0.438 454 Q N -1.166 118.584 119.800 -0.083 0.000 2.084 454 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 454 Q C 1.927 177.881 176.000 -0.076 0.000 0.978 454 Q CA 2.050 57.817 55.803 -0.059 0.000 0.844 454 Q CB -0.580 28.130 28.738 -0.047 0.000 0.898 454 Q HN 0.334 nan 8.270 nan 0.000 0.426 455 V N 1.268 121.115 119.914 -0.111 0.000 2.488 455 V HA -0.188 3.932 4.120 0.000 0.000 0.246 455 V C 2.487 178.484 176.094 -0.161 0.000 1.046 455 V CA 0.871 63.096 62.300 -0.125 0.000 1.053 455 V CB -0.439 31.299 31.823 -0.142 0.000 0.679 455 V HN 0.374 nan 8.190 nan 0.000 0.458 456 I N 0.439 120.871 120.570 -0.230 0.000 2.194 456 I HA -0.265 3.905 4.170 0.000 0.000 0.246 456 I C 2.498 178.545 176.117 -0.117 0.000 1.093 456 I CA 1.782 62.922 61.300 -0.266 0.000 1.355 456 I CB -0.997 36.769 38.000 -0.389 0.000 1.046 456 I HN 0.307 nan 8.210 nan 0.000 0.413 457 K N 1.456 121.813 120.400 -0.072 0.000 2.160 457 K HA -0.160 4.160 4.320 0.000 0.000 0.206 457 K C 1.582 178.169 176.600 -0.021 0.000 1.047 457 K CA 1.403 57.676 56.287 -0.022 0.000 0.930 457 K CB -0.063 32.431 32.500 -0.010 0.000 0.720 457 K HN 0.310 nan 8.250 nan 0.000 0.450 458 K N -0.866 119.510 120.400 -0.039 0.000 2.437 458 K HA 0.111 4.431 4.320 0.000 0.000 0.198 458 K C 0.529 177.110 176.600 -0.031 0.000 1.024 458 K CA 0.542 56.811 56.287 -0.030 0.000 1.148 458 K CB 0.834 33.313 32.500 -0.034 0.000 0.860 458 K HN 0.098 nan 8.250 nan 0.000 0.515 459 T N -0.309 114.223 114.554 -0.036 0.000 3.321 459 T HA -0.015 4.335 4.350 0.000 0.000 0.251 459 T C 0.288 174.997 174.700 0.015 0.000 0.999 459 T CA -0.252 61.838 62.100 -0.017 0.000 1.186 459 T CB 0.296 69.139 68.868 -0.041 0.000 1.163 459 T HN -0.013 nan 8.240 nan 0.000 0.399 460 E N 4.477 124.689 120.200 0.020 0.000 1.775 460 E HA 0.147 4.497 4.350 0.000 0.000 0.266 460 E C 0.018 176.645 176.600 0.044 0.000 1.191 460 E CA 0.005 56.439 56.400 0.057 0.000 1.048 460 E CB -0.187 29.570 29.700 0.095 0.000 1.081 460 E HN 0.595 nan 8.360 nan 0.000 0.434 468 L N 0.194 121.405 121.223 -0.021 0.000 2.446 468 L HA 0.261 4.601 4.340 0.000 0.000 0.219 468 L C 1.711 178.535 176.870 -0.078 0.000 1.116 468 L CA 0.974 55.791 54.840 -0.040 0.000 0.844 468 L CB -0.335 41.704 42.059 -0.034 0.000 0.970 468 L HN 0.152 nan 8.230 nan 0.000 0.457 469 L N -0.443 120.732 121.223 -0.079 0.000 2.131 469 L HA -0.153 4.187 4.340 0.000 0.000 0.206 469 L C 2.262 179.034 176.870 -0.164 0.000 1.087 469 L CA 1.643 56.388 54.840 -0.159 0.000 0.767 469 L CB -0.578 41.439 42.059 -0.070 0.000 0.917 469 L HN 0.534 nan 8.230 nan 0.000 0.441 470 Q N -0.179 119.602 119.800 -0.032 0.000 2.197 470 Q HA -0.308 4.032 4.340 0.000 0.000 0.207 470 Q C 1.869 177.869 176.000 0.001 0.000 0.984 470 Q CA 2.259 58.079 55.803 0.028 0.000 0.869 470 Q CB 0.111 28.875 28.738 0.042 0.000 0.906 470 Q HN 0.441 nan 8.270 nan 0.000 0.426 471 E N 0.387 120.560 120.200 -0.044 0.000 2.072 471 E HA -0.103 4.247 4.350 0.000 0.000 0.190 471 E C 1.770 178.319 176.600 -0.084 0.000 0.982 471 E CA 1.181 57.554 56.400 -0.045 0.000 0.803 471 E CB -0.187 29.485 29.700 -0.046 0.000 0.755 471 E HN 0.498 nan 8.360 nan 0.000 0.453 472 I N -0.233 120.216 120.570 -0.202 0.000 2.208 472 I HA -0.244 3.926 4.170 0.000 0.000 0.245 472 I C 0.598 176.598 176.117 -0.195 0.000 1.097 472 I CA 0.945 62.066 61.300 -0.298 0.000 1.363 472 I CB -0.168 37.497 38.000 -0.559 0.000 1.051 472 I HN 0.112 nan 8.210 nan 0.000 0.413 473 Y N 1.214 121.519 120.300 0.008 0.000 2.933 473 Y HA 0.195 4.745 4.550 -0.000 0.000 0.380 473 Y C 1.587 177.506 175.900 0.032 0.000 1.056 473 Y CA -0.954 57.154 58.100 0.014 0.000 1.704 473 Y CB -0.905 37.566 38.460 0.019 0.000 1.558 473 Y HN 0.054 nan 8.280 nan 0.000 0.501 474 K N 0.321 120.799 120.400 0.130 0.000 2.113 474 K HA -0.138 4.182 4.320 0.000 0.000 0.208 474 K C -0.123 176.543 176.600 0.109 0.000 1.047 474 K CA 1.680 58.021 56.287 0.090 0.000 0.928 474 K CB 0.294 32.822 32.500 0.047 0.000 0.716 474 K HN 0.367 nan 8.250 nan 0.000 0.446 475 D N 0.000 120.476 120.400 0.127 0.000 6.856 475 D HA 0.000 4.640 4.640 0.000 0.000 0.175 475 D CA 0.000 54.085 54.000 0.142 0.000 0.868 475 D CB 0.000 40.867 40.800 0.112 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683