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 2gtk_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKXXXXX 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 KKTETDMSLH PLLQEIYKDL Y 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 0.000 176.599 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 208 S N 0.427 116.124 115.700 -0.004 0.000 2.359 208 S HA -0.233 4.235 4.470 -0.004 0.000 0.224 208 S C 1.724 176.324 174.600 -0.001 0.000 1.035 208 S CA 1.847 60.044 58.200 -0.005 0.000 1.018 208 S CB -0.196 62.999 63.200 -0.009 0.000 0.876 208 S HN 0.590 nan 8.310 nan 0.000 0.448 209 A N 2.113 124.933 122.820 0.001 0.000 1.883 209 A HA -0.192 4.125 4.320 -0.004 0.000 0.217 209 A C 1.838 179.428 177.584 0.010 0.000 1.186 209 A CA 1.867 53.907 52.037 0.004 0.000 0.624 209 A CB -0.805 18.197 19.000 0.003 0.000 0.822 209 A HN 0.387 nan 8.150 nan 0.000 0.444 210 D N 0.122 120.527 120.400 0.008 0.000 2.117 210 D HA -0.126 4.512 4.640 -0.004 0.000 0.197 210 D C 1.948 178.260 176.300 0.019 0.000 0.987 210 D CA 1.142 55.149 54.000 0.011 0.000 0.829 210 D CB -0.396 40.408 40.800 0.006 0.000 0.961 210 D HN 0.476 nan 8.370 nan 0.000 0.460 211 L N 0.459 121.692 121.223 0.017 0.000 2.083 211 L HA -0.128 4.209 4.340 -0.004 0.000 0.209 211 L C 2.501 179.391 176.870 0.034 0.000 1.083 211 L CA 0.863 55.718 54.840 0.025 0.000 0.752 211 L CB -0.228 41.839 42.059 0.013 0.000 0.899 211 L HN -0.072 nan 8.230 nan 0.000 0.433 212 R N 0.234 120.749 120.500 0.025 0.000 2.090 212 R HA -0.003 4.334 4.340 -0.004 0.000 0.228 212 R C 2.328 178.656 176.300 0.047 0.000 1.110 212 R CA 1.338 57.454 56.100 0.028 0.000 0.973 212 R CB -0.965 29.342 30.300 0.011 0.000 0.869 212 R HN 0.320 nan 8.270 nan 0.000 0.440 213 A N 1.390 124.238 122.820 0.046 0.000 1.933 213 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 213 A C 2.159 179.804 177.584 0.102 0.000 1.175 213 A CA 1.015 53.091 52.037 0.065 0.000 0.628 213 A CB -0.492 18.533 19.000 0.042 0.000 0.814 213 A HN 0.185 nan 8.150 nan 0.000 0.444 214 L N -0.029 121.245 121.223 0.085 0.000 1.989 214 L HA -0.107 4.231 4.340 -0.004 0.000 0.211 214 L C 2.723 179.694 176.870 0.168 0.000 1.071 214 L CA 2.270 57.181 54.840 0.118 0.000 0.749 214 L CB -1.135 40.973 42.059 0.082 0.000 0.890 214 L HN 0.365 nan 8.230 nan 0.000 0.431 215 A N -0.582 122.314 122.820 0.128 0.000 1.892 215 A HA -0.311 4.006 4.320 -0.004 0.000 0.218 215 A C 2.385 180.067 177.584 0.163 0.000 1.188 215 A CA 2.314 54.431 52.037 0.133 0.000 0.631 215 A CB -0.691 18.358 19.000 0.083 0.000 0.822 215 A HN 0.450 nan 8.150 nan 0.000 0.447 216 K N -0.551 119.936 120.400 0.146 0.000 2.057 216 K HA -0.180 4.137 4.320 -0.004 0.000 0.206 216 K C 1.891 178.620 176.600 0.216 0.000 1.050 216 K CA 2.096 58.483 56.287 0.167 0.000 0.935 216 K CB -0.655 31.914 32.500 0.115 0.000 0.715 216 K HN 0.685 nan 8.250 nan 0.000 0.439 217 H N -0.033 119.110 119.070 0.121 0.000 2.352 217 H HA -0.049 4.504 4.556 -0.004 0.000 0.299 217 H C 1.686 177.095 175.328 0.135 0.000 1.097 217 H CA 2.336 58.447 56.048 0.104 0.000 1.311 217 H CB -0.150 29.650 29.762 0.063 0.000 1.377 217 H HN 0.177 nan 8.280 nan 0.000 0.504 218 L N -0.931 120.373 121.223 0.134 0.000 2.027 218 L HA -0.181 4.157 4.340 -0.004 0.000 0.206 218 L C 2.314 179.345 176.870 0.267 0.000 1.074 218 L CA 1.527 56.476 54.840 0.181 0.000 0.745 218 L CB -0.704 41.528 42.059 0.287 0.000 0.898 218 L HN 0.337 nan 8.230 nan 0.000 0.433 219 Y N 1.326 121.695 120.300 0.115 0.000 2.128 219 Y HA -0.327 4.221 4.550 -0.004 0.000 0.284 219 Y C 2.308 178.284 175.900 0.127 0.000 1.154 219 Y CA 1.941 60.088 58.100 0.078 0.000 1.149 219 Y CB -0.268 38.199 38.460 0.011 0.000 0.976 219 Y HN 0.224 nan 8.280 nan 0.000 0.505 220 D N -0.580 119.852 120.400 0.054 0.000 2.123 220 D HA -0.172 4.466 4.640 -0.004 0.000 0.196 220 D C 2.373 178.612 176.300 -0.100 0.000 0.992 220 D CA 1.741 55.711 54.000 -0.051 0.000 0.833 220 D CB -0.414 40.395 40.800 0.016 0.000 0.954 220 D HN 0.347 nan 8.370 nan 0.000 0.455 221 S N -0.325 115.314 115.700 -0.101 0.000 2.382 221 S HA -0.187 4.280 4.470 -0.004 0.000 0.228 221 S C 1.838 176.513 174.600 0.124 0.000 1.027 221 S CA 0.690 58.859 58.200 -0.053 0.000 0.991 221 S CB -0.402 62.701 63.200 -0.162 0.000 0.823 221 S HN 0.419 nan 8.310 nan 0.000 0.469 222 Y N 1.846 122.190 120.300 0.074 0.000 2.200 222 Y HA -0.096 4.452 4.550 -0.004 0.000 0.290 222 Y C 1.989 177.818 175.900 -0.119 0.000 1.137 222 Y CA 1.224 59.312 58.100 -0.019 0.000 1.163 222 Y CB -0.155 38.283 38.460 -0.035 0.000 0.988 222 Y HN 0.115 nan 8.280 nan 0.000 0.518 223 I N 0.893 121.454 120.570 -0.015 0.000 2.286 223 I HA -0.285 3.882 4.170 -0.004 0.000 0.248 223 I C 1.975 178.022 176.117 -0.118 0.000 1.115 223 I CA 1.672 62.910 61.300 -0.103 0.000 1.392 223 I CB -1.003 36.850 38.000 -0.244 0.000 1.065 223 I HN 0.319 nan 8.210 nan 0.000 0.418 224 K N 0.143 120.463 120.400 -0.133 0.000 2.288 224 K HA -0.022 4.296 4.320 -0.004 0.000 0.201 224 K C 2.053 178.522 176.600 -0.218 0.000 1.048 224 K CA 0.973 57.177 56.287 -0.138 0.000 0.956 224 K CB 0.109 32.542 32.500 -0.112 0.000 0.746 224 K HN 0.178 nan 8.250 nan 0.000 0.461 225 S N -0.177 115.294 115.700 -0.381 0.000 2.499 225 S HA 0.161 4.628 4.470 -0.004 0.000 0.225 225 S C -0.120 173.998 174.600 -0.803 0.000 1.050 225 S CA 0.089 57.885 58.200 -0.673 0.000 0.928 225 S CB 0.295 62.892 63.200 -1.004 0.000 0.803 225 S HN 0.050 nan 8.310 nan 0.000 0.506 226 F N 1.701 121.477 119.950 -0.291 0.000 2.430 226 F HA 0.444 4.968 4.527 -0.005 0.000 0.362 226 F C -2.209 173.461 175.800 -0.217 0.000 1.103 226 F CA -2.612 55.193 58.000 -0.326 0.000 1.045 226 F CB 0.976 39.615 39.000 -0.602 0.000 1.276 226 F HN -0.089 nan 8.300 nan 0.000 0.444 227 P HA -0.128 nan 4.420 nan 0.000 0.218 227 P C 0.135 177.445 177.300 0.017 0.000 1.149 227 P CA 0.935 64.034 63.100 -0.003 0.000 0.817 227 P CB 0.442 32.137 31.700 -0.009 0.000 0.785 228 L N 0.820 122.057 121.223 0.022 0.000 2.283 228 L HA 0.325 4.662 4.340 -0.004 0.000 0.281 228 L C 0.191 177.075 176.870 0.024 0.000 1.033 228 L CA -0.645 54.209 54.840 0.023 0.000 0.848 228 L CB -0.132 41.935 42.059 0.014 0.000 1.226 228 L HN -0.110 nan 8.230 nan 0.000 0.429 229 T N 0.244 114.837 114.554 0.066 0.000 2.816 229 T HA 0.220 4.568 4.350 -0.004 0.000 0.282 229 T C 1.087 175.854 174.700 0.112 0.000 0.993 229 T CA -0.297 61.882 62.100 0.132 0.000 0.994 229 T CB 1.000 69.991 68.868 0.205 0.000 1.025 229 T HN 0.642 nan 8.240 nan 0.000 0.529 230 K N 0.407 120.894 120.400 0.146 0.000 2.103 230 K HA -0.104 4.214 4.320 -0.004 0.000 0.207 230 K C 2.423 179.073 176.600 0.083 0.000 1.048 230 K CA 1.265 57.613 56.287 0.101 0.000 0.930 230 K CB -0.866 31.693 32.500 0.098 0.000 0.716 230 K HN 0.722 nan 8.250 nan 0.000 0.444 231 A N 1.529 124.409 122.820 0.100 0.000 1.883 231 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 231 A C 2.048 179.668 177.584 0.061 0.000 1.186 231 A CA 2.175 54.257 52.037 0.076 0.000 0.624 231 A CB -0.571 18.485 19.000 0.093 0.000 0.822 231 A HN 0.338 nan 8.150 nan 0.000 0.444 232 K N 0.037 120.477 120.400 0.067 0.000 2.025 232 K HA 0.061 4.378 4.320 -0.004 0.000 0.207 232 K C 2.021 178.646 176.600 0.042 0.000 1.049 232 K CA 1.685 58.002 56.287 0.050 0.000 0.933 232 K CB -0.657 31.873 32.500 0.050 0.000 0.714 232 K HN 0.311 nan 8.250 nan 0.000 0.438 233 A N 1.087 123.936 122.820 0.049 0.000 1.883 233 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 233 A C 2.025 179.636 177.584 0.044 0.000 1.186 233 A CA 1.762 53.828 52.037 0.050 0.000 0.624 233 A CB -0.525 18.510 19.000 0.059 0.000 0.822 233 A HN 0.236 nan 8.150 nan 0.000 0.444 234 R N -0.240 120.284 120.500 0.041 0.000 2.090 234 R HA 0.069 4.407 4.340 -0.004 0.000 0.228 234 R C 2.350 178.658 176.300 0.015 0.000 1.110 234 R CA 1.277 57.395 56.100 0.029 0.000 0.973 234 R CB -1.654 28.660 30.300 0.025 0.000 0.869 234 R HN 0.529 nan 8.270 nan 0.000 0.440 235 A N 1.210 124.040 122.820 0.017 0.000 1.908 235 A HA -0.146 4.171 4.320 -0.004 0.000 0.218 235 A C 2.311 179.893 177.584 -0.003 0.000 1.181 235 A CA 1.458 53.499 52.037 0.008 0.000 0.627 235 A CB -0.562 18.446 19.000 0.014 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.445 236 I N -0.477 120.094 120.570 0.001 0.000 2.163 236 I HA -0.248 3.919 4.170 -0.004 0.000 0.240 236 I C 2.286 178.379 176.117 -0.040 0.000 1.081 236 I CA 1.218 62.510 61.300 -0.014 0.000 1.353 236 I CB -0.350 37.650 38.000 -0.000 0.000 1.054 236 I HN 0.264 nan 8.210 nan 0.000 0.407 237 L N 0.181 121.387 121.223 -0.027 0.000 2.191 237 L HA -0.166 4.172 4.340 -0.004 0.000 0.212 237 L C 2.304 179.130 176.870 -0.074 0.000 1.103 237 L CA 1.676 56.478 54.840 -0.063 0.000 0.769 237 L CB -0.886 41.175 42.059 0.003 0.000 0.908 237 L HN 0.446 nan 8.230 nan 0.000 0.438 238 T N -4.253 110.275 114.554 -0.043 0.000 3.069 238 T HA 0.280 4.627 4.350 -0.004 0.000 0.252 238 T C 1.364 176.039 174.700 -0.042 0.000 1.053 238 T CA 0.272 62.348 62.100 -0.040 0.000 0.964 238 T CB 0.506 69.361 68.868 -0.022 0.000 1.005 238 T HN 0.384 nan 8.240 nan 0.000 0.532 239 G N 3.105 111.878 108.800 -0.046 0.000 2.249 239 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.273 239 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.273 239 G C 0.167 175.053 174.900 -0.024 0.000 1.036 239 G CA 0.448 45.525 45.100 -0.039 0.000 0.824 239 G HN 0.884 nan 8.290 nan 0.000 0.504 240 K N -0.374 120.016 120.400 -0.017 0.000 3.101 240 K HA 0.554 4.871 4.320 -0.004 0.000 0.229 240 K C 0.215 176.813 176.600 -0.004 0.000 1.232 240 K CA -0.019 56.263 56.287 -0.010 0.000 1.210 240 K CB 0.819 33.315 32.500 -0.008 0.000 1.284 240 K HN 0.185 nan 8.250 nan 0.000 0.448 241 T N -0.554 113.997 114.554 -0.005 0.000 2.906 241 T HA 0.193 4.540 4.350 -0.004 0.000 0.295 241 T C 0.932 175.632 174.700 -0.000 0.000 1.075 241 T CA -0.426 61.673 62.100 -0.000 0.000 1.005 241 T CB 1.711 70.579 68.868 0.000 0.000 1.136 241 T HN 0.358 nan 8.240 nan 0.000 0.498 242 T N 0.192 114.748 114.554 0.004 0.000 2.978 242 T HA 0.103 4.451 4.350 -0.004 0.000 0.262 242 T C 0.593 175.297 174.700 0.006 0.000 1.063 242 T CA 0.688 62.790 62.100 0.005 0.000 1.140 242 T CB -0.653 68.219 68.868 0.007 0.000 0.886 242 T HN 0.787 nan 8.240 nan 0.000 0.470 243 D N 1.070 121.475 120.400 0.008 0.000 2.360 243 D HA 0.195 4.833 4.640 -0.004 0.000 0.242 243 D C 0.021 176.328 176.300 0.011 0.000 1.184 243 D CA -0.761 53.246 54.000 0.012 0.000 0.930 243 D CB 0.500 41.309 40.800 0.014 0.000 1.161 243 D HN 0.164 nan 8.370 nan 0.000 0.447 244 K N 0.457 120.869 120.400 0.020 0.000 2.550 244 K HA -0.028 4.289 4.320 -0.004 0.000 0.280 244 K C -0.181 176.427 176.600 0.013 0.000 0.987 244 K CA 0.014 56.316 56.287 0.025 0.000 1.048 244 K CB 0.211 32.740 32.500 0.048 0.000 0.879 244 K HN 0.407 nan 8.250 nan 0.000 0.491 245 S N 4.541 120.245 115.700 0.008 0.000 2.558 245 S HA 0.029 4.497 4.470 -0.004 0.000 0.291 245 S C -2.112 172.484 174.600 -0.005 0.000 1.306 245 S CA -1.088 57.106 58.200 -0.011 0.000 1.056 245 S CB 0.276 63.471 63.200 -0.008 0.000 0.836 245 S HN 0.500 nan 8.310 nan 0.000 0.504 246 P HA 0.153 nan 4.420 nan 0.000 0.271 246 P C -0.460 176.810 177.300 -0.050 0.000 1.218 246 P CA -0.446 62.573 63.100 -0.134 0.000 0.780 246 P CB 0.128 31.744 31.700 -0.140 0.000 0.901 247 F N 0.493 120.500 119.950 0.094 0.000 2.538 247 F HA 0.300 4.826 4.527 -0.002 0.000 0.371 247 F C 0.049 175.946 175.800 0.161 0.000 1.087 247 F CA -1.169 56.893 58.000 0.103 0.000 1.250 247 F CB -0.379 38.667 39.000 0.077 0.000 1.110 247 F HN -0.042 nan 8.300 nan 0.000 0.570 248 V N 5.660 125.790 119.914 0.359 0.000 2.406 248 V HA 0.190 4.307 4.120 -0.004 0.000 0.272 248 V C 0.397 176.718 176.094 0.378 0.000 1.043 248 V CA -0.655 61.873 62.300 0.381 0.000 0.915 248 V CB 0.884 32.914 31.823 0.345 0.000 0.988 248 V HN 0.577 nan 8.190 nan 0.000 0.466 249 I N 7.145 127.876 120.570 0.269 0.000 2.291 249 I HA 0.245 4.413 4.170 -0.004 0.000 0.290 249 I C 0.333 176.413 176.117 -0.063 0.000 1.050 249 I CA 0.034 61.342 61.300 0.013 0.000 1.245 249 I CB 0.361 38.373 38.000 0.021 0.000 1.405 249 I HN 0.888 nan 8.210 nan 0.000 0.478 250 Y N 3.716 123.858 120.300 -0.264 0.000 2.499 250 Y HA 0.392 4.940 4.550 -0.004 0.000 0.253 250 Y C 0.048 175.729 175.900 -0.365 0.000 1.105 250 Y CA -0.706 57.280 58.100 -0.191 0.000 1.240 250 Y CB 0.521 38.967 38.460 -0.023 0.000 1.289 250 Y HN 0.514 nan 8.280 nan 0.000 0.534 251 D N -1.219 118.493 120.400 -1.146 0.000 2.779 251 D HA 0.090 4.728 4.640 -0.004 0.000 0.331 251 D C 0.482 176.303 176.300 -0.798 0.000 1.331 251 D CA -0.591 52.919 54.000 -0.816 0.000 0.866 251 D CB 0.744 41.303 40.800 -0.402 0.000 1.409 251 D HN 0.045 nan 8.370 nan 0.000 0.486 252 M N 0.505 119.957 119.600 -0.246 0.000 2.067 252 M HA -0.172 4.306 4.480 -0.004 0.000 0.260 252 M C 1.702 177.914 176.300 -0.146 0.000 1.069 252 M CA 2.680 57.940 55.300 -0.066 0.000 1.117 252 M CB -0.778 31.852 32.600 0.049 0.000 1.334 252 M HN 0.598 nan 8.290 nan 0.000 0.407 253 N N -1.101 117.495 118.700 -0.173 0.000 2.409 253 N HA -0.078 4.660 4.740 -0.004 0.000 0.179 253 N C 1.526 176.913 175.510 -0.206 0.000 1.032 253 N CA 1.275 54.237 53.050 -0.146 0.000 0.898 253 N CB -0.324 38.105 38.487 -0.097 0.000 0.971 253 N HN 0.029 nan 8.380 nan 0.000 0.441 254 S N -0.044 115.435 115.700 -0.369 0.000 2.368 254 S HA -0.000 4.467 4.470 -0.004 0.000 0.224 254 S C 1.582 176.014 174.600 -0.280 0.000 1.029 254 S CA 0.685 58.641 58.200 -0.406 0.000 0.988 254 S CB -0.450 62.225 63.200 -0.875 0.000 0.838 254 S HN 0.438 nan 8.310 nan 0.000 0.462 255 L N 0.789 121.821 121.223 -0.318 0.000 2.083 255 L HA 0.008 4.346 4.340 -0.004 0.000 0.209 255 L C 2.150 178.969 176.870 -0.086 0.000 1.083 255 L CA 1.788 56.533 54.840 -0.157 0.000 0.752 255 L CB -0.544 41.459 42.059 -0.093 0.000 0.899 255 L HN 0.298 nan 8.230 nan 0.000 0.433 256 M N -0.889 118.653 119.600 -0.098 0.000 2.065 256 M HA -0.236 4.241 4.480 -0.004 0.000 0.259 256 M C 2.206 178.450 176.300 -0.094 0.000 1.069 256 M CA 2.271 57.528 55.300 -0.072 0.000 1.110 256 M CB -0.306 32.255 32.600 -0.066 0.000 1.328 256 M HN 0.273 nan 8.290 nan 0.000 0.405 257 M N -1.347 118.182 119.600 -0.119 0.000 2.159 257 M HA -0.116 4.361 4.480 -0.004 0.000 0.263 257 M C 2.072 178.226 176.300 -0.244 0.000 1.063 257 M CA 1.720 56.933 55.300 -0.145 0.000 1.110 257 M CB -0.917 31.609 32.600 -0.122 0.000 1.374 257 M HN 0.511 nan 8.290 nan 0.000 0.411 258 G N -0.732 107.903 108.800 -0.274 0.000 2.421 258 G HA2 -0.164 3.793 3.960 -0.004 0.000 0.217 258 G HA3 -0.164 3.793 3.960 -0.004 0.000 0.217 258 G C 1.324 176.051 174.900 -0.288 0.000 1.143 258 G CA 0.354 45.158 45.100 -0.493 0.000 0.784 258 G HN 0.467 nan 8.290 nan 0.000 0.541 259 E N 0.130 120.260 120.200 -0.117 0.000 2.273 259 E HA -0.161 4.187 4.350 -0.004 0.000 0.198 259 E C 1.748 178.312 176.600 -0.061 0.000 1.002 259 E CA 1.005 57.380 56.400 -0.041 0.000 0.828 259 E CB 0.023 29.715 29.700 -0.013 0.000 0.747 259 E HN 0.403 nan 8.360 nan 0.000 0.491 260 D N 0.146 120.476 120.400 -0.116 0.000 2.077 260 D HA -0.065 4.573 4.640 -0.004 0.000 0.197 260 D C 0.485 176.719 176.300 -0.109 0.000 0.983 260 D CA 1.178 55.116 54.000 -0.104 0.000 0.841 260 D CB 0.222 40.950 40.800 -0.121 0.000 0.992 260 D HN -0.065 nan 8.370 nan 0.000 0.450 276 E N 1.342 121.524 120.200 -0.031 0.000 2.436 276 E HA 0.061 4.408 4.350 -0.004 0.000 0.262 276 E C 0.864 177.426 176.600 -0.064 0.000 1.063 276 E CA -0.492 55.881 56.400 -0.045 0.000 0.944 276 E CB 0.710 30.375 29.700 -0.059 0.000 0.950 276 E HN 0.071 nan 8.360 nan 0.000 0.444 277 V N 2.812 122.703 119.914 -0.038 0.000 2.250 277 V HA -0.383 3.735 4.120 -0.004 0.000 0.250 277 V C 2.409 178.448 176.094 -0.092 0.000 1.060 277 V CA 2.780 65.072 62.300 -0.014 0.000 1.030 277 V CB -1.149 30.701 31.823 0.045 0.000 0.643 277 V HN 0.901 nan 8.190 nan 0.000 0.445 278 A N -0.319 122.380 122.820 -0.201 0.000 1.933 278 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 278 A C 2.129 179.370 177.584 -0.572 0.000 1.175 278 A CA 1.765 53.579 52.037 -0.371 0.000 0.628 278 A CB -0.451 18.286 19.000 -0.438 0.000 0.814 278 A HN 0.437 nan 8.150 nan 0.000 0.444 279 I N -0.193 120.055 120.570 -0.537 0.000 2.202 279 I HA -0.177 3.991 4.170 -0.004 0.000 0.242 279 I C 2.541 178.634 176.117 -0.039 0.000 1.091 279 I CA 1.275 62.374 61.300 -0.334 0.000 1.368 279 I CB -1.380 36.498 38.000 -0.204 0.000 1.058 279 I HN 0.364 nan 8.210 nan 0.000 0.410 280 R N 0.572 121.052 120.500 -0.034 0.000 2.083 280 R HA -0.150 4.188 4.340 -0.004 0.000 0.237 280 R C 2.347 178.680 176.300 0.056 0.000 1.137 280 R CA 1.381 57.501 56.100 0.032 0.000 0.951 280 R CB -0.450 29.874 30.300 0.040 0.000 0.851 280 R HN 0.331 nan 8.270 nan 0.000 0.434 281 I N 0.090 120.689 120.570 0.049 0.000 2.179 281 I HA -0.304 3.864 4.170 -0.004 0.000 0.242 281 I C 2.346 178.515 176.117 0.087 0.000 1.088 281 I CA 1.394 62.742 61.300 0.079 0.000 1.357 281 I CB -0.310 37.731 38.000 0.068 0.000 1.051 281 I HN 0.084 nan 8.210 nan 0.000 0.409 282 F N 1.548 121.450 119.950 -0.081 0.000 2.171 282 F HA -0.236 4.289 4.527 -0.005 0.000 0.300 282 F C 2.552 178.296 175.800 -0.093 0.000 1.090 282 F CA 1.616 59.574 58.000 -0.070 0.000 1.293 282 F CB -0.295 38.708 39.000 0.004 0.000 1.013 282 F HN 0.033 nan 8.300 nan 0.000 0.486 283 Q N 0.090 119.844 119.800 -0.077 0.000 2.079 283 Q HA -0.078 4.260 4.340 -0.004 0.000 0.200 283 Q C 2.551 178.369 176.000 -0.303 0.000 0.974 283 Q CA 1.290 56.941 55.803 -0.254 0.000 0.840 283 Q CB -0.756 27.938 28.738 -0.074 0.000 0.898 283 Q HN 0.603 nan 8.270 nan 0.000 0.430 284 G N 0.438 109.200 108.800 -0.064 0.000 2.421 284 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.216 284 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.216 284 G C 1.507 176.404 174.900 -0.005 0.000 1.171 284 G CA 1.003 46.138 45.100 0.059 0.000 0.775 284 G HN 0.392 nan 8.290 nan 0.000 0.543 285 C N 0.319 119.578 119.300 -0.068 0.000 2.392 285 C HA -0.173 4.285 4.460 -0.004 0.000 0.276 285 C C 2.998 177.897 174.990 -0.152 0.000 1.212 285 C CA 1.400 60.359 59.018 -0.097 0.000 1.791 285 C CB -1.062 26.593 27.740 -0.142 0.000 2.063 285 C HN 0.561 nan 8.230 nan 0.000 0.481 286 Q N -0.891 118.728 119.800 -0.302 0.000 2.079 286 Q HA -0.127 4.211 4.340 -0.004 0.000 0.200 286 Q C 2.038 177.884 176.000 -0.258 0.000 0.974 286 Q CA 1.435 57.031 55.803 -0.347 0.000 0.840 286 Q CB -0.283 28.143 28.738 -0.519 0.000 0.898 286 Q HN 0.656 nan 8.270 nan 0.000 0.430 287 F N 0.776 120.681 119.950 -0.076 0.000 2.102 287 F HA -0.181 4.347 4.527 0.000 0.000 0.298 287 F C 2.500 178.246 175.800 -0.089 0.000 1.105 287 F CA 1.200 59.158 58.000 -0.070 0.000 1.239 287 F CB -0.516 38.473 39.000 -0.018 0.000 0.991 287 F HN -0.004 nan 8.300 nan 0.000 0.474 288 R N 0.395 120.958 120.500 0.105 0.000 2.081 288 R HA -0.121 4.217 4.340 -0.004 0.000 0.235 288 R C 2.422 178.699 176.300 -0.038 0.000 1.131 288 R CA 1.712 57.829 56.100 0.029 0.000 0.960 288 R CB -1.172 29.143 30.300 0.025 0.000 0.856 288 R HN 0.170 nan 8.270 nan 0.000 0.436 289 S N -0.496 115.160 115.700 -0.072 0.000 2.359 289 S HA -0.135 4.332 4.470 -0.004 0.000 0.224 289 S C 1.967 176.465 174.600 -0.169 0.000 1.035 289 S CA 1.688 59.815 58.200 -0.122 0.000 1.018 289 S CB -0.621 62.523 63.200 -0.093 0.000 0.876 289 S HN 0.351 nan 8.310 nan 0.000 0.448 290 V N 0.681 120.482 119.914 -0.189 0.000 2.427 290 V HA -0.072 4.045 4.120 -0.004 0.000 0.248 290 V C 2.163 178.165 176.094 -0.152 0.000 1.051 290 V CA 2.459 64.613 62.300 -0.243 0.000 1.048 290 V CB -0.986 30.541 31.823 -0.493 0.000 0.666 290 V HN 0.681 nan 8.190 nan 0.000 0.456 291 E N 0.854 120.999 120.200 -0.092 0.000 2.085 291 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 291 E C 2.175 178.739 176.600 -0.061 0.000 0.994 291 E CA 1.677 58.042 56.400 -0.057 0.000 0.801 291 E CB -0.435 29.251 29.700 -0.023 0.000 0.743 291 E HN 0.736 nan 8.360 nan 0.000 0.453 292 A N 0.569 123.344 122.820 -0.075 0.000 1.930 292 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 292 A C 2.410 179.938 177.584 -0.093 0.000 1.175 292 A CA 1.283 53.279 52.037 -0.069 0.000 0.627 292 A CB -0.608 18.326 19.000 -0.110 0.000 0.815 292 A HN 0.231 nan 8.150 nan 0.000 0.443 293 V N -0.031 119.786 119.914 -0.162 0.000 2.332 293 V HA -0.373 3.745 4.120 -0.004 0.000 0.248 293 V C 2.670 178.701 176.094 -0.106 0.000 1.055 293 V CA 2.459 64.653 62.300 -0.177 0.000 1.038 293 V CB -0.956 30.735 31.823 -0.220 0.000 0.651 293 V HN 0.665 nan 8.190 nan 0.000 0.450 294 Q N -0.359 119.387 119.800 -0.090 0.000 2.050 294 Q HA -0.247 4.091 4.340 -0.004 0.000 0.202 294 Q C 2.295 178.250 176.000 -0.076 0.000 0.980 294 Q CA 2.039 57.800 55.803 -0.071 0.000 0.840 294 Q CB -0.224 28.476 28.738 -0.063 0.000 0.898 294 Q HN 0.704 nan 8.270 nan 0.000 0.424 295 E N 0.393 120.554 120.200 -0.065 0.000 2.058 295 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 295 E C 1.911 178.446 176.600 -0.108 0.000 0.997 295 E CA 1.171 57.504 56.400 -0.112 0.000 0.801 295 E CB -0.131 29.569 29.700 -0.000 0.000 0.746 295 E HN 0.356 nan 8.360 nan 0.000 0.450 296 I N 0.834 121.451 120.570 0.077 0.000 2.315 296 I HA -0.227 3.940 4.170 -0.004 0.000 0.248 296 I C 2.330 178.460 176.117 0.022 0.000 1.117 296 I CA 1.029 62.417 61.300 0.147 0.000 1.404 296 I CB -0.310 37.735 38.000 0.075 0.000 1.071 296 I HN 0.092 nan 8.210 nan 0.000 0.419 297 T N 0.164 114.691 114.554 -0.044 0.000 2.708 297 T HA -0.158 4.189 4.350 -0.004 0.000 0.266 297 T C 1.837 176.483 174.700 -0.089 0.000 1.037 297 T CA 1.222 63.283 62.100 -0.065 0.000 1.146 297 T CB -0.181 68.662 68.868 -0.041 0.000 0.865 297 T HN 0.274 nan 8.240 nan 0.000 0.435 298 E N 0.392 120.531 120.200 -0.101 0.000 2.110 298 E HA -0.097 4.251 4.350 -0.004 0.000 0.193 298 E C 1.865 178.374 176.600 -0.151 0.000 0.988 298 E CA 0.966 57.292 56.400 -0.124 0.000 0.804 298 E CB -0.460 29.150 29.700 -0.150 0.000 0.745 298 E HN 0.653 nan 8.360 nan 0.000 0.458 299 Y N 1.320 121.433 120.300 -0.311 0.000 2.181 299 Y HA -0.174 4.374 4.550 -0.005 0.000 0.288 299 Y C 2.257 178.032 175.900 -0.210 0.000 1.146 299 Y CA 1.630 59.560 58.100 -0.283 0.000 1.164 299 Y CB -0.431 37.846 38.460 -0.304 0.000 0.982 299 Y HN 0.007 nan 8.280 nan 0.000 0.515 300 A N 0.294 122.918 122.820 -0.327 0.000 1.978 300 A HA -0.220 4.098 4.320 -0.004 0.000 0.220 300 A C 2.106 179.274 177.584 -0.693 0.000 1.170 300 A CA 1.948 53.568 52.037 -0.694 0.000 0.636 300 A CB -0.588 17.874 19.000 -0.897 0.000 0.810 300 A HN 0.535 nan 8.150 nan 0.000 0.448 301 K N -0.134 120.076 120.400 -0.316 0.000 2.504 301 K HA 0.071 4.388 4.320 -0.004 0.000 0.195 301 K C 1.437 178.004 176.600 -0.056 0.000 1.036 301 K CA 0.916 57.179 56.287 -0.040 0.000 0.984 301 K CB 0.063 32.572 32.500 0.014 0.000 0.788 301 K HN 0.360 nan 8.250 nan 0.000 0.488 302 S N 0.452 116.039 115.700 -0.188 0.000 2.535 302 S HA 0.210 4.678 4.470 -0.004 0.000 0.214 302 S C 0.429 175.006 174.600 -0.038 0.000 0.980 302 S CA -0.247 57.889 58.200 -0.106 0.000 0.907 302 S CB 0.196 63.285 63.200 -0.185 0.000 0.790 302 S HN 0.142 nan 8.310 nan 0.000 0.510 303 I N 3.775 124.233 120.570 -0.187 0.000 2.505 303 I HA 0.143 4.310 4.170 -0.004 0.000 0.287 303 I C -2.472 173.675 176.117 0.049 0.000 1.104 303 I CA -2.152 59.100 61.300 -0.081 0.000 1.387 303 I CB 0.403 38.306 38.000 -0.162 0.000 1.404 303 I HN -0.103 nan 8.210 nan 0.000 0.528 304 P HA 0.043 nan 4.420 nan 0.000 0.264 304 P C 0.885 178.213 177.300 0.046 0.000 1.193 304 P CA 0.645 63.746 63.100 0.002 0.000 0.763 304 P CB 0.710 32.370 31.700 -0.066 0.000 0.810 305 G N 2.544 111.372 108.800 0.047 0.000 2.258 305 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.233 305 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.233 305 G C 0.847 175.790 174.900 0.072 0.000 1.006 305 G CA 0.216 45.342 45.100 0.045 0.000 0.620 305 G HN 0.500 nan 8.290 nan 0.000 0.511 306 F N 2.280 122.215 119.950 -0.026 0.000 2.102 306 F HA 0.015 4.539 4.527 -0.004 0.000 0.298 306 F C 2.713 178.499 175.800 -0.024 0.000 1.105 306 F CA 3.075 61.060 58.000 -0.025 0.000 1.239 306 F CB -0.215 38.764 39.000 -0.035 0.000 0.991 306 F HN 0.483 nan 8.300 nan 0.000 0.474 307 V N -1.370 118.590 119.914 0.077 0.000 3.141 307 V HA -0.127 3.991 4.120 -0.004 0.000 0.265 307 V C 1.551 177.588 176.094 -0.096 0.000 1.126 307 V CA 1.851 64.135 62.300 -0.026 0.000 1.141 307 V CB -1.019 30.843 31.823 0.065 0.000 0.743 307 V HN 0.344 nan 8.190 nan 0.000 0.492 308 N N 0.561 119.212 118.700 -0.082 0.000 2.422 308 N HA 0.246 4.984 4.740 -0.004 0.000 0.181 308 N C 0.584 176.026 175.510 -0.113 0.000 1.080 308 N CA 0.244 53.248 53.050 -0.077 0.000 0.893 308 N CB -0.189 38.272 38.487 -0.043 0.000 0.973 308 N HN 0.501 nan 8.380 nan 0.000 0.456 309 L N 1.060 122.171 121.223 -0.188 0.000 2.461 309 L HA 0.030 4.367 4.340 -0.004 0.000 0.272 309 L C 1.067 177.829 176.870 -0.180 0.000 1.197 309 L CA -0.232 54.490 54.840 -0.197 0.000 0.836 309 L CB 0.337 42.218 42.059 -0.297 0.000 1.105 309 L HN 0.105 nan 8.230 nan 0.000 0.477 310 D N 1.486 121.809 120.400 -0.129 0.000 2.648 310 D HA -0.139 4.499 4.640 -0.004 0.000 0.229 310 D C 0.876 177.096 176.300 -0.134 0.000 1.119 310 D CA -0.073 53.863 54.000 -0.105 0.000 0.850 310 D CB 0.894 41.648 40.800 -0.078 0.000 1.169 310 D HN 0.403 nan 8.370 nan 0.000 0.489 311 L N 5.818 126.976 121.223 -0.108 0.000 2.079 311 L HA -0.211 4.126 4.340 -0.004 0.000 0.210 311 L C 1.892 178.713 176.870 -0.083 0.000 1.081 311 L CA 1.595 56.372 54.840 -0.105 0.000 0.752 311 L CB -0.578 41.441 42.059 -0.067 0.000 0.896 311 L HN 0.478 nan 8.230 nan 0.000 0.433 312 N N -0.226 118.438 118.700 -0.060 0.000 2.166 312 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 312 N C 1.339 176.825 175.510 -0.041 0.000 1.019 312 N CA 1.591 54.618 53.050 -0.038 0.000 0.856 312 N CB -0.323 38.147 38.487 -0.027 0.000 0.993 312 N HN 0.437 nan 8.380 nan 0.000 0.426 313 D N 1.161 121.519 120.400 -0.069 0.000 2.149 313 D HA -0.064 4.573 4.640 -0.004 0.000 0.201 313 D C 2.015 178.262 176.300 -0.088 0.000 0.972 313 D CA 0.685 54.642 54.000 -0.071 0.000 0.835 313 D CB -0.117 40.630 40.800 -0.090 0.000 0.966 313 D HN 0.360 nan 8.370 nan 0.000 0.476 314 Q N 0.092 119.782 119.800 -0.183 0.000 2.084 314 Q HA -0.098 4.239 4.340 -0.004 0.000 0.202 314 Q C 2.323 178.349 176.000 0.043 0.000 0.978 314 Q CA 0.884 56.556 55.803 -0.218 0.000 0.844 314 Q CB -0.013 28.481 28.738 -0.407 0.000 0.898 314 Q HN 0.148 nan 8.270 nan 0.000 0.426 315 V N 0.624 120.545 119.914 0.011 0.000 2.287 315 V HA -0.297 3.820 4.120 -0.004 0.000 0.248 315 V C 2.218 178.348 176.094 0.061 0.000 1.053 315 V CA 2.268 64.590 62.300 0.037 0.000 1.027 315 V CB -0.862 30.968 31.823 0.012 0.000 0.646 315 V HN 0.453 nan 8.190 nan 0.000 0.447 316 T N 0.262 114.857 114.554 0.067 0.000 2.708 316 T HA -0.143 4.204 4.350 -0.004 0.000 0.266 316 T C 1.895 176.703 174.700 0.181 0.000 1.037 316 T CA 1.570 63.749 62.100 0.132 0.000 1.146 316 T CB -0.312 68.601 68.868 0.074 0.000 0.865 316 T HN 0.276 nan 8.240 nan 0.000 0.435 317 L N 0.388 121.692 121.223 0.135 0.000 2.012 317 L HA -0.089 4.249 4.340 -0.004 0.000 0.210 317 L C 2.578 179.545 176.870 0.163 0.000 1.073 317 L CA 1.230 56.172 54.840 0.169 0.000 0.748 317 L CB -0.558 41.654 42.059 0.254 0.000 0.891 317 L HN 0.278 nan 8.230 nan 0.000 0.431 318 L N 0.083 121.400 121.223 0.157 0.000 2.005 318 L HA -0.249 4.089 4.340 -0.004 0.000 0.207 318 L C 2.762 179.626 176.870 -0.010 0.000 1.072 318 L CA 1.574 56.458 54.840 0.074 0.000 0.744 318 L CB -0.370 41.740 42.059 0.085 0.000 0.895 318 L HN 0.321 nan 8.230 nan 0.000 0.433 319 K N -0.620 119.768 120.400 -0.020 0.000 2.044 319 K HA -0.271 4.046 4.320 -0.004 0.000 0.210 319 K C 1.983 178.431 176.600 -0.252 0.000 1.049 319 K CA 2.132 58.329 56.287 -0.150 0.000 0.927 319 K CB -0.329 32.076 32.500 -0.158 0.000 0.713 319 K HN 0.240 nan 8.250 nan 0.000 0.443 320 Y N -0.659 119.582 120.300 -0.098 0.000 2.420 320 Y HA 0.102 4.649 4.550 -0.004 0.000 0.292 320 Y C 2.336 178.204 175.900 -0.054 0.000 1.119 320 Y CA 1.016 59.047 58.100 -0.115 0.000 1.229 320 Y CB 0.119 38.482 38.460 -0.161 0.000 1.026 320 Y HN 0.246 nan 8.280 nan 0.000 0.554 321 G N -1.396 107.447 108.800 0.072 0.000 2.539 321 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.215 321 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.215 321 G C 1.733 176.588 174.900 -0.075 0.000 1.141 321 G CA 0.678 45.786 45.100 0.014 0.000 0.806 321 G HN 0.257 nan 8.290 nan 0.000 0.533 322 V N 0.747 120.581 119.914 -0.132 0.000 2.287 322 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 322 V C 2.510 178.357 176.094 -0.411 0.000 1.053 322 V CA 2.559 64.704 62.300 -0.259 0.000 1.027 322 V CB -0.525 31.113 31.823 -0.309 0.000 0.646 322 V HN 0.545 nan 8.190 nan 0.000 0.447 323 H N -0.125 118.727 119.070 -0.364 0.000 2.457 323 H HA -0.052 4.501 4.556 -0.005 0.000 0.294 323 H C 2.293 177.193 175.328 -0.714 0.000 1.064 323 H CA 1.611 57.273 56.048 -0.644 0.000 1.330 323 H CB 0.059 29.476 29.762 -0.576 0.000 1.395 323 H HN 0.558 nan 8.280 nan 0.000 0.541 324 E N 0.090 120.146 120.200 -0.241 0.000 2.110 324 E HA -0.142 4.205 4.350 -0.004 0.000 0.193 324 E C 1.539 178.019 176.600 -0.200 0.000 0.988 324 E CA 0.845 57.145 56.400 -0.167 0.000 0.804 324 E CB 0.126 29.783 29.700 -0.072 0.000 0.745 324 E HN 0.390 nan 8.360 nan 0.000 0.458 325 I N 0.945 121.390 120.570 -0.208 0.000 2.286 325 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 325 I C 2.365 178.341 176.117 -0.235 0.000 1.104 325 I CA 1.072 62.270 61.300 -0.170 0.000 1.397 325 I CB -0.965 36.955 38.000 -0.134 0.000 1.072 325 I HN 0.141 nan 8.210 nan 0.000 0.417 326 I N 0.132 120.483 120.570 -0.364 0.000 2.151 326 I HA -0.373 3.794 4.170 -0.004 0.000 0.243 326 I C 2.575 178.577 176.117 -0.192 0.000 1.080 326 I CA 1.759 62.843 61.300 -0.359 0.000 1.339 326 I CB -0.523 37.160 38.000 -0.529 0.000 1.039 326 I HN 0.133 nan 8.210 nan 0.000 0.409 327 Y N 0.544 120.752 120.300 -0.155 0.000 2.314 327 Y HA -0.138 4.409 4.550 -0.005 0.000 0.293 327 Y C 2.847 178.665 175.900 -0.137 0.000 1.129 327 Y CA 0.826 58.819 58.100 -0.178 0.000 1.201 327 Y CB -1.715 36.581 38.460 -0.273 0.000 0.999 327 Y HN 0.131 nan 8.280 nan 0.000 0.541 328 T N 0.269 114.816 114.554 -0.011 0.000 2.652 328 T HA -0.227 4.120 4.350 -0.004 0.000 0.267 328 T C 2.005 176.762 174.700 0.096 0.000 1.039 328 T CA 1.925 64.042 62.100 0.029 0.000 1.153 328 T CB -0.354 68.578 68.868 0.106 0.000 0.863 328 T HN 0.276 nan 8.240 nan 0.000 0.428 329 M N 0.068 119.669 119.600 0.001 0.000 2.319 329 M HA 0.078 4.556 4.480 -0.004 0.000 0.265 329 M C 2.182 178.477 176.300 -0.008 0.000 1.068 329 M CA 0.723 55.995 55.300 -0.047 0.000 1.118 329 M CB -0.351 32.095 32.600 -0.257 0.000 1.395 329 M HN 0.132 nan 8.290 nan 0.000 0.435 330 L N 0.987 122.217 121.223 0.011 0.000 2.131 330 L HA -0.072 4.266 4.340 -0.004 0.000 0.210 330 L C 2.604 179.504 176.870 0.050 0.000 1.092 330 L CA 1.810 56.662 54.840 0.020 0.000 0.759 330 L CB -0.828 41.250 42.059 0.032 0.000 0.903 330 L HN 0.222 nan 8.230 nan 0.000 0.435 331 A N -1.711 121.187 122.820 0.130 0.000 1.940 331 A HA -0.227 4.091 4.320 -0.004 0.000 0.219 331 A C 2.412 180.084 177.584 0.146 0.000 1.176 331 A CA 1.949 54.091 52.037 0.176 0.000 0.631 331 A CB -0.872 18.327 19.000 0.330 0.000 0.814 331 A HN 0.498 nan 8.150 nan 0.000 0.446 332 S N -0.209 115.572 115.700 0.136 0.000 2.402 332 S HA -0.109 4.358 4.470 -0.004 0.000 0.233 332 S C 1.425 176.076 174.600 0.084 0.000 1.030 332 S CA 1.531 59.791 58.200 0.100 0.000 1.003 332 S CB -0.377 62.872 63.200 0.082 0.000 0.813 332 S HN 0.577 nan 8.310 nan 0.000 0.477 333 L N -0.244 121.024 121.223 0.074 0.000 2.611 333 L HA 0.325 4.663 4.340 -0.004 0.000 0.229 333 L C 0.304 177.253 176.870 0.132 0.000 1.137 333 L CA 0.013 54.906 54.840 0.087 0.000 0.901 333 L CB -0.393 41.700 42.059 0.055 0.000 1.098 333 L HN 0.230 nan 8.230 nan 0.000 0.456 334 M N 0.838 120.516 119.600 0.129 0.000 2.472 334 M HA 0.297 4.774 4.480 -0.004 0.000 0.331 334 M C -0.391 176.058 176.300 0.248 0.000 1.170 334 M CA -0.456 54.961 55.300 0.195 0.000 1.009 334 M CB 1.968 34.622 32.600 0.090 0.000 1.672 334 M HN 0.091 nan 8.290 nan 0.000 0.453 335 N N 1.073 119.982 118.700 0.348 0.000 3.002 335 N HA 0.363 5.101 4.740 -0.004 0.000 0.331 335 N C -0.061 175.633 175.510 0.306 0.000 1.384 335 N CA -0.961 52.252 53.050 0.270 0.000 0.780 335 N CB 0.283 38.899 38.487 0.216 0.000 1.492 335 N HN 0.583 nan 8.380 nan 0.000 0.608 336 K N -1.455 119.060 120.400 0.193 0.000 2.280 336 K HA -0.059 4.258 4.320 -0.004 0.000 0.202 336 K C -0.411 176.209 176.600 0.033 0.000 1.047 336 K CA 1.407 57.768 56.287 0.123 0.000 0.942 336 K CB -0.191 32.352 32.500 0.071 0.000 0.739 336 K HN 0.418 nan 8.250 nan 0.000 0.457 337 D N 0.557 121.034 120.400 0.128 0.000 2.367 337 D HA 0.151 4.788 4.640 -0.004 0.000 0.207 337 D C 0.852 177.204 176.300 0.087 0.000 1.034 337 D CA 0.847 54.920 54.000 0.121 0.000 0.861 337 D CB 1.113 42.054 40.800 0.236 0.000 0.943 337 D HN 0.472 nan 8.370 nan 0.000 0.515 338 G N -0.500 108.377 108.800 0.128 0.000 2.323 338 G HA2 0.321 4.278 3.960 -0.004 0.000 0.291 338 G HA3 0.321 4.278 3.960 -0.004 0.000 0.291 338 G C -2.099 172.799 174.900 -0.003 0.000 1.278 338 G CA -0.321 44.643 45.100 -0.226 0.000 0.860 338 G HN 0.057 nan 8.290 nan 0.000 0.504 339 V N 0.367 120.037 119.914 -0.406 0.000 2.686 339 V HA 0.669 4.787 4.120 -0.004 0.000 0.306 339 V C -0.363 175.654 176.094 -0.129 0.000 1.065 339 V CA -0.868 61.375 62.300 -0.095 0.000 0.894 339 V CB 1.486 33.283 31.823 -0.044 0.000 1.004 339 V HN 0.807 nan 8.190 nan 0.000 0.424 340 L N 7.300 128.588 121.223 0.108 0.000 2.455 340 L HA 0.421 4.759 4.340 -0.004 0.000 0.272 340 L C 0.172 177.066 176.870 0.040 0.000 1.174 340 L CA 0.317 55.235 54.840 0.131 0.000 0.869 340 L CB 0.656 42.802 42.059 0.144 0.000 1.130 340 L HN 0.698 nan 8.230 nan 0.000 0.474 341 I N -0.389 120.192 120.570 0.018 0.000 3.108 341 I HA 0.537 4.705 4.170 -0.004 0.000 0.312 341 I C 0.308 176.429 176.117 0.008 0.000 1.095 341 I CA -0.956 60.357 61.300 0.022 0.000 1.000 341 I CB 2.028 40.060 38.000 0.052 0.000 1.229 341 I HN 0.663 nan 8.210 nan 0.000 0.454 342 S N 0.444 116.170 115.700 0.043 0.000 3.310 342 S HA -0.225 4.243 4.470 -0.004 0.000 0.381 342 S C 0.264 174.880 174.600 0.026 0.000 0.908 342 S CA 1.175 59.408 58.200 0.055 0.000 1.333 342 S CB -2.027 61.243 63.200 0.116 0.000 0.931 342 S HN 1.059 nan 8.310 nan 0.000 0.570 343 E N -0.598 119.614 120.200 0.020 0.000 2.476 343 E HA -0.149 4.199 4.350 -0.004 0.000 0.251 343 E C 1.138 177.740 176.600 0.003 0.000 1.130 343 E CA 1.626 58.035 56.400 0.014 0.000 0.736 343 E CB -1.769 27.943 29.700 0.020 0.000 1.298 343 E HN 2.221 nan 8.360 nan 0.000 0.400 344 G N -0.680 108.116 108.800 -0.006 0.000 2.159 344 G HA2 -0.420 3.537 3.960 -0.004 0.000 0.256 344 G HA3 -0.420 3.537 3.960 -0.004 0.000 0.256 344 G C 0.607 175.461 174.900 -0.076 0.000 0.977 344 G CA 0.611 45.702 45.100 -0.015 0.000 0.652 344 G HN 0.439 nan 8.290 nan 0.000 0.531 345 Q N -0.412 119.306 119.800 -0.136 0.000 2.398 345 Q HA 0.375 4.712 4.340 -0.004 0.000 0.204 345 Q C 1.464 176.967 176.000 -0.828 0.000 0.932 345 Q CA 0.694 56.334 55.803 -0.272 0.000 0.916 345 Q CB 0.655 29.341 28.738 -0.087 0.000 1.024 345 Q HN 0.636 nan 8.270 nan 0.000 0.504 346 G N -0.098 108.278 108.800 -0.707 0.000 2.533 346 G HA2 0.547 4.505 3.960 -0.004 0.000 0.304 346 G HA3 0.547 4.505 3.960 -0.004 0.000 0.304 346 G C -1.967 172.844 174.900 -0.147 0.000 1.263 346 G CA -0.501 44.089 45.100 -0.850 0.000 0.964 346 G HN 0.088 nan 8.290 nan 0.000 0.479 347 F N 1.429 121.287 119.950 -0.152 0.000 2.579 347 F HA 0.643 5.167 4.527 -0.005 0.000 0.325 347 F C -0.325 175.536 175.800 0.102 0.000 1.162 347 F CA -1.111 56.891 58.000 0.003 0.000 0.946 347 F CB 2.182 41.186 39.000 0.007 0.000 1.211 347 F HN 0.414 nan 8.300 nan 0.000 0.447 348 M N 7.072 126.494 119.600 -0.296 0.000 2.088 348 M HA 0.335 4.812 4.480 -0.004 0.000 0.346 348 M C -0.229 175.926 176.300 -0.242 0.000 1.111 348 M CA -0.448 54.799 55.300 -0.089 0.000 1.017 348 M CB 1.071 33.722 32.600 0.085 0.000 1.568 348 M HN 0.768 nan 8.290 nan 0.000 0.445 349 T N 1.342 115.876 114.554 -0.032 0.000 2.926 349 T HA 0.145 4.493 4.350 -0.004 0.000 0.307 349 T C 0.981 175.665 174.700 -0.026 0.000 1.059 349 T CA -0.346 61.740 62.100 -0.024 0.000 1.122 349 T CB 0.973 69.939 68.868 0.163 0.000 0.972 349 T HN 0.947 nan 8.240 nan 0.000 0.545 350 R N 0.701 121.051 120.500 -0.250 0.000 2.096 350 R HA -0.130 4.208 4.340 -0.004 0.000 0.235 350 R C 2.081 178.270 176.300 -0.186 0.000 1.127 350 R CA 1.512 57.295 56.100 -0.527 0.000 0.968 350 R CB -0.270 29.408 30.300 -1.036 0.000 0.861 350 R HN 0.784 nan 8.270 nan 0.000 0.440 351 E N 0.044 120.204 120.200 -0.065 0.000 2.077 351 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 351 E C 1.467 178.141 176.600 0.122 0.000 0.989 351 E CA 1.149 57.567 56.400 0.031 0.000 0.800 351 E CB -0.403 29.336 29.700 0.066 0.000 0.746 351 E HN 0.326 nan 8.360 nan 0.000 0.452 352 F N 0.357 120.323 119.950 0.026 0.000 2.171 352 F HA -0.101 4.423 4.527 -0.005 0.000 0.300 352 F C 1.778 177.609 175.800 0.052 0.000 1.090 352 F CA 1.167 59.195 58.000 0.047 0.000 1.293 352 F CB -0.287 38.747 39.000 0.057 0.000 1.013 352 F HN 0.015 nan 8.300 nan 0.000 0.486 353 L N -0.132 121.059 121.223 -0.054 0.000 2.109 353 L HA -0.163 4.174 4.340 -0.004 0.000 0.207 353 L C 2.468 179.305 176.870 -0.056 0.000 1.086 353 L CA 1.380 56.163 54.840 -0.094 0.000 0.760 353 L CB -0.613 41.516 42.059 0.116 0.000 0.910 353 L HN 0.021 nan 8.230 nan 0.000 0.437 354 K N -0.030 120.357 120.400 -0.021 0.000 2.147 354 K HA -0.168 4.150 4.320 -0.004 0.000 0.205 354 K C 2.300 178.881 176.600 -0.032 0.000 1.049 354 K CA 1.341 57.621 56.287 -0.012 0.000 0.936 354 K CB -0.029 32.464 32.500 -0.012 0.000 0.722 354 K HN 0.294 nan 8.250 nan 0.000 0.446 355 S N 0.362 116.030 115.700 -0.052 0.000 2.474 355 S HA -0.055 4.412 4.470 -0.004 0.000 0.235 355 S C 0.727 175.278 174.600 -0.082 0.000 0.997 355 S CA 0.097 58.271 58.200 -0.045 0.000 0.949 355 S CB -0.527 62.679 63.200 0.011 0.000 0.766 355 S HN 0.181 nan 8.310 nan 0.000 0.517 356 L N 2.748 123.889 121.223 -0.137 0.000 2.483 356 L HA 0.200 4.538 4.340 -0.004 0.000 0.276 356 L C 0.977 177.844 176.870 -0.006 0.000 1.213 356 L CA -0.575 54.208 54.840 -0.095 0.000 0.843 356 L CB 0.173 42.184 42.059 -0.080 0.000 1.107 356 L HN 0.423 nan 8.230 nan 0.000 0.487 357 R N 1.653 122.172 120.500 0.031 0.000 2.734 357 R HA 0.154 4.491 4.340 -0.004 0.000 0.266 357 R C -0.310 176.016 176.300 0.044 0.000 1.044 357 R CA -0.736 55.389 56.100 0.041 0.000 1.128 357 R CB 0.310 30.645 30.300 0.057 0.000 1.010 357 R HN 0.341 nan 8.270 nan 0.000 0.461 358 K N 1.857 122.234 120.400 -0.038 0.000 2.489 358 K HA 0.023 4.340 4.320 -0.004 0.000 0.278 358 K C -1.732 174.738 176.600 -0.215 0.000 1.000 358 K CA -1.047 55.158 56.287 -0.137 0.000 1.012 358 K CB 0.645 33.069 32.500 -0.127 0.000 0.903 358 K HN 0.512 nan 8.250 nan 0.000 0.485 359 P HA 0.068 nan 4.420 nan 0.000 0.268 359 P C 0.086 177.000 177.300 -0.643 0.000 1.329 359 P CA 0.231 62.997 63.100 -0.557 0.000 0.899 359 P CB 0.203 31.509 31.700 -0.655 0.000 1.378 360 F N 0.732 120.525 119.950 -0.262 0.000 2.293 360 F HA 0.047 4.572 4.527 -0.003 0.000 0.300 360 F C 2.501 178.275 175.800 -0.043 0.000 1.086 360 F CA 1.389 59.305 58.000 -0.140 0.000 1.375 360 F CB -1.280 37.691 39.000 -0.047 0.000 1.045 360 F HN 0.012 nan 8.300 nan 0.000 0.516 361 G N -0.831 108.002 108.800 0.055 0.000 2.679 361 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.212 361 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.212 361 G C 0.972 175.875 174.900 0.006 0.000 1.137 361 G CA 0.558 45.676 45.100 0.029 0.000 0.787 361 G HN 0.222 nan 8.290 nan 0.000 0.534 362 D N -0.438 119.913 120.400 -0.082 0.000 2.367 362 D HA 0.093 4.730 4.640 -0.004 0.000 0.207 362 D C 1.617 177.890 176.300 -0.044 0.000 1.034 362 D CA -0.353 53.588 54.000 -0.099 0.000 0.861 362 D CB 0.010 40.686 40.800 -0.207 0.000 0.943 362 D HN 0.172 nan 8.370 nan 0.000 0.515 363 F N 1.062 121.005 119.950 -0.012 0.000 2.046 363 F HA -0.162 4.363 4.527 -0.004 0.000 0.297 363 F C 2.261 178.085 175.800 0.041 0.000 1.123 363 F CA 1.169 59.175 58.000 0.011 0.000 1.199 363 F CB -0.226 38.825 39.000 0.085 0.000 0.972 363 F HN -0.066 nan 8.300 nan 0.000 0.474 364 M N -1.053 118.733 119.600 0.310 0.000 2.435 364 M HA -0.031 4.447 4.480 -0.004 0.000 0.265 364 M C 1.982 178.435 176.300 0.255 0.000 1.104 364 M CA 0.778 56.204 55.300 0.210 0.000 1.140 364 M CB -1.102 31.657 32.600 0.264 0.000 1.372 364 M HN 0.058 nan 8.290 nan 0.000 0.456 365 E N 1.243 121.608 120.200 0.276 0.000 2.070 365 E HA -0.146 4.201 4.350 -0.004 0.000 0.197 365 E C -0.954 175.769 176.600 0.206 0.000 1.004 365 E CA 1.869 58.433 56.400 0.273 0.000 0.805 365 E CB -1.235 28.550 29.700 0.141 0.000 0.744 365 E HN 0.222 nan 8.360 nan 0.000 0.451 366 P HA -0.111 nan 4.420 nan 0.000 0.218 366 P C 0.624 177.971 177.300 0.079 0.000 1.149 366 P CA 1.650 64.797 63.100 0.079 0.000 0.817 366 P CB 0.057 31.770 31.700 0.022 0.000 0.785 367 K N -1.634 118.768 120.400 0.004 0.000 2.062 367 K HA -0.055 4.263 4.320 -0.004 0.000 0.205 367 K C 1.808 178.429 176.600 0.035 0.000 1.051 367 K CA 1.140 57.386 56.287 -0.067 0.000 0.941 367 K CB -0.633 31.701 32.500 -0.277 0.000 0.719 367 K HN 0.041 nan 8.250 nan 0.000 0.440 368 F N 1.971 121.978 119.950 0.094 0.000 2.095 368 F HA -0.180 4.344 4.527 -0.005 0.000 0.298 368 F C 2.125 177.986 175.800 0.102 0.000 1.104 368 F CA 1.449 59.506 58.000 0.094 0.000 1.232 368 F CB -0.380 38.660 39.000 0.065 0.000 0.987 368 F HN 0.086 nan 8.300 nan 0.000 0.475 369 E N -0.582 119.790 120.200 0.286 0.000 2.058 369 E HA -0.272 4.075 4.350 -0.004 0.000 0.194 369 E C 2.095 178.810 176.600 0.192 0.000 0.997 369 E CA 1.672 58.189 56.400 0.195 0.000 0.801 369 E CB -0.533 29.259 29.700 0.153 0.000 0.746 369 E HN 0.443 nan 8.360 nan 0.000 0.450 370 F N 1.460 121.452 119.950 0.070 0.000 2.102 370 F HA -0.181 4.344 4.527 -0.005 0.000 0.298 370 F C 2.213 178.080 175.800 0.112 0.000 1.105 370 F CA 1.520 59.558 58.000 0.063 0.000 1.239 370 F CB -0.327 38.676 39.000 0.005 0.000 0.991 370 F HN -0.051 nan 8.300 nan 0.000 0.474 371 A N 0.131 123.011 122.820 0.101 0.000 1.902 371 A HA -0.130 4.187 4.320 -0.004 0.000 0.217 371 A C 2.298 179.880 177.584 -0.003 0.000 1.181 371 A CA 1.979 54.034 52.037 0.030 0.000 0.623 371 A CB -1.441 17.642 19.000 0.139 0.000 0.818 371 A HN 0.315 nan 8.150 nan 0.000 0.443 372 V N 0.180 120.127 119.914 0.055 0.000 2.332 372 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 372 V C 2.453 178.527 176.094 -0.032 0.000 1.055 372 V CA 2.453 64.776 62.300 0.039 0.000 1.038 372 V CB -0.632 31.238 31.823 0.078 0.000 0.651 372 V HN 0.577 nan 8.190 nan 0.000 0.450 373 K N -1.112 119.250 120.400 -0.064 0.000 2.116 373 K HA -0.078 4.239 4.320 -0.004 0.000 0.203 373 K C 2.107 178.615 176.600 -0.154 0.000 1.052 373 K CA 1.244 57.478 56.287 -0.088 0.000 0.952 373 K CB -0.277 32.190 32.500 -0.054 0.000 0.729 373 K HN 0.380 nan 8.250 nan 0.000 0.446 374 F N 3.236 122.898 119.950 -0.480 0.000 2.102 374 F HA -0.175 4.349 4.527 -0.005 0.000 0.298 374 F C 1.673 177.280 175.800 -0.322 0.000 1.105 374 F CA 1.457 59.125 58.000 -0.553 0.000 1.239 374 F CB -0.293 38.088 39.000 -1.032 0.000 0.991 374 F HN 0.007 nan 8.300 nan 0.000 0.474 375 N N 0.720 119.278 118.700 -0.237 0.000 2.289 375 N HA -0.136 4.601 4.740 -0.004 0.000 0.184 375 N C 1.914 177.290 175.510 -0.223 0.000 1.016 375 N CA 1.201 54.116 53.050 -0.225 0.000 0.872 375 N CB -0.787 37.659 38.487 -0.068 0.000 0.973 375 N HN 0.398 nan 8.380 nan 0.000 0.433 376 A N 0.799 123.507 122.820 -0.186 0.000 2.070 376 A HA -0.042 4.275 4.320 -0.004 0.000 0.220 376 A C 2.129 179.590 177.584 -0.204 0.000 1.159 376 A CA 0.713 52.658 52.037 -0.153 0.000 0.656 376 A CB -0.588 18.349 19.000 -0.105 0.000 0.800 376 A HN 0.256 nan 8.150 nan 0.000 0.453 377 L N -1.150 119.884 121.223 -0.315 0.000 2.376 377 L HA -0.068 4.269 4.340 -0.004 0.000 0.219 377 L C 0.395 177.032 176.870 -0.388 0.000 1.133 377 L CA 0.783 55.402 54.840 -0.368 0.000 0.816 377 L CB -0.697 41.069 42.059 -0.487 0.000 0.933 377 L HN 0.487 nan 8.230 nan 0.000 0.449 378 E N 0.227 120.226 120.200 -0.334 0.000 2.476 378 E HA -0.211 4.137 4.350 -0.004 0.000 0.251 378 E C -0.214 176.253 176.600 -0.222 0.000 1.130 378 E CA -0.023 56.242 56.400 -0.224 0.000 0.736 378 E CB -1.904 27.722 29.700 -0.123 0.000 1.298 378 E HN 0.450 nan 8.360 nan 0.000 0.400 379 L N 1.239 122.251 121.223 -0.350 0.000 2.461 379 L HA 0.123 4.460 4.340 -0.004 0.000 0.272 379 L C 1.068 177.888 176.870 -0.084 0.000 1.197 379 L CA 0.201 54.901 54.840 -0.233 0.000 0.836 379 L CB 0.112 41.947 42.059 -0.374 0.000 1.105 379 L HN 0.161 nan 8.230 nan 0.000 0.477 380 D N -0.711 119.696 120.400 0.011 0.000 2.592 380 D HA 0.132 4.770 4.640 -0.004 0.000 0.259 380 D C 0.260 176.547 176.300 -0.022 0.000 1.144 380 D CA -0.644 53.358 54.000 0.003 0.000 1.080 380 D CB 0.602 41.405 40.800 0.005 0.000 1.225 380 D HN 0.347 nan 8.370 nan 0.000 0.619 381 D N -0.674 119.719 120.400 -0.012 0.000 2.144 381 D HA -0.158 4.479 4.640 -0.004 0.000 0.199 381 D C 1.946 178.106 176.300 -0.233 0.000 0.984 381 D CA 1.931 55.846 54.000 -0.142 0.000 0.834 381 D CB -0.110 40.727 40.800 0.062 0.000 0.955 381 D HN 0.490 nan 8.370 nan 0.000 0.465 382 S N 0.942 116.629 115.700 -0.023 0.000 2.383 382 S HA -0.153 4.314 4.470 -0.004 0.000 0.227 382 S C 1.537 176.140 174.600 0.005 0.000 1.026 382 S CA 0.981 59.182 58.200 0.003 0.000 0.981 382 S CB -0.092 62.983 63.200 -0.210 0.000 0.818 382 S HN 0.051 nan 8.310 nan 0.000 0.472 383 D N 2.057 122.464 120.400 0.012 0.000 2.097 383 D HA 0.001 4.638 4.640 -0.004 0.000 0.197 383 D C 2.074 178.437 176.300 0.105 0.000 0.984 383 D CA 1.116 55.164 54.000 0.079 0.000 0.826 383 D CB -0.488 40.363 40.800 0.085 0.000 0.973 383 D HN 0.383 nan 8.370 nan 0.000 0.460 384 L N 0.927 122.164 121.223 0.022 0.000 2.083 384 L HA -0.160 4.177 4.340 -0.004 0.000 0.209 384 L C 2.593 179.551 176.870 0.147 0.000 1.083 384 L CA 0.998 55.903 54.840 0.108 0.000 0.752 384 L CB -0.415 41.682 42.059 0.062 0.000 0.899 384 L HN -0.027 nan 8.230 nan 0.000 0.433 385 A N 0.503 123.282 122.820 -0.069 0.000 1.908 385 A HA -0.186 4.131 4.320 -0.004 0.000 0.218 385 A C 2.182 179.965 177.584 0.332 0.000 1.181 385 A CA 1.685 53.792 52.037 0.117 0.000 0.627 385 A CB -0.604 18.430 19.000 0.058 0.000 0.818 385 A HN 0.392 nan 8.150 nan 0.000 0.445 386 I N -2.335 118.397 120.570 0.270 0.000 2.193 386 I HA -0.157 4.010 4.170 -0.004 0.000 0.240 386 I C 2.321 178.621 176.117 0.305 0.000 1.084 386 I CA 1.358 62.827 61.300 0.281 0.000 1.365 386 I CB -0.594 37.547 38.000 0.235 0.000 1.064 386 I HN 0.352 nan 8.210 nan 0.000 0.410 387 F N 2.154 122.211 119.950 0.179 0.000 2.063 387 F HA -0.328 4.197 4.527 -0.005 0.000 0.298 387 F C 2.340 178.239 175.800 0.165 0.000 1.105 387 F CA 1.881 59.987 58.000 0.177 0.000 1.215 387 F CB -0.230 38.889 39.000 0.200 0.000 0.972 387 F HN -0.073 nan 8.300 nan 0.000 0.483 388 I N 0.585 121.323 120.570 0.281 0.000 2.226 388 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 388 I C 2.774 178.986 176.117 0.158 0.000 1.100 388 I CA 1.429 62.828 61.300 0.164 0.000 1.374 388 I CB -2.192 35.930 38.000 0.203 0.000 1.057 388 I HN 0.261 nan 8.210 nan 0.000 0.413 389 A N 0.381 123.366 122.820 0.275 0.000 1.902 389 A HA -0.145 4.173 4.320 -0.004 0.000 0.217 389 A C 2.548 180.185 177.584 0.087 0.000 1.181 389 A CA 1.808 53.967 52.037 0.203 0.000 0.623 389 A CB -1.016 18.114 19.000 0.217 0.000 0.818 389 A HN 0.235 nan 8.150 nan 0.000 0.443 390 V N 0.303 120.254 119.914 0.062 0.000 2.282 390 V HA -0.320 3.797 4.120 -0.004 0.000 0.249 390 V C 2.428 178.492 176.094 -0.050 0.000 1.057 390 V CA 2.243 64.550 62.300 0.012 0.000 1.032 390 V CB -0.726 31.098 31.823 0.001 0.000 0.645 390 V HN 0.588 nan 8.190 nan 0.000 0.447 391 I N -0.548 119.937 120.570 -0.142 0.000 2.226 391 I HA -0.256 3.912 4.170 -0.004 0.000 0.245 391 I C 2.256 178.347 176.117 -0.042 0.000 1.100 391 I CA 1.787 63.001 61.300 -0.143 0.000 1.374 391 I CB -0.290 37.563 38.000 -0.245 0.000 1.057 391 I HN 0.246 nan 8.210 nan 0.000 0.413 392 I N 0.194 120.758 120.570 -0.010 0.000 2.315 392 I HA -0.222 3.945 4.170 -0.004 0.000 0.248 392 I C 1.159 177.320 176.117 0.074 0.000 1.117 392 I CA 0.834 62.148 61.300 0.024 0.000 1.404 392 I CB -0.074 37.916 38.000 -0.017 0.000 1.071 392 I HN 0.154 nan 8.210 nan 0.000 0.419 393 L N 1.535 122.799 121.223 0.069 0.000 2.934 393 L HA 0.180 4.518 4.340 -0.004 0.000 0.233 393 L C 0.174 177.076 176.870 0.053 0.000 1.358 393 L CA 0.451 55.346 54.840 0.093 0.000 1.233 393 L CB -0.968 41.151 42.059 0.100 0.000 1.594 393 L HN 0.052 nan 8.230 nan 0.000 0.439 394 S N 0.105 115.828 115.700 0.039 0.000 2.439 394 S HA 0.297 4.765 4.470 -0.004 0.000 0.282 394 S C 1.428 176.032 174.600 0.007 0.000 1.170 394 S CA -0.317 57.892 58.200 0.016 0.000 1.054 394 S CB 1.597 64.801 63.200 0.007 0.000 0.956 394 S HN 0.615 nan 8.310 nan 0.000 0.490 395 G N 1.966 110.769 108.800 0.005 0.000 2.598 395 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.215 395 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.215 395 G C 0.847 175.733 174.900 -0.024 0.000 1.131 395 G CA 0.325 45.422 45.100 -0.005 0.000 0.785 395 G HN 0.782 nan 8.290 nan 0.000 0.539 396 D N -0.184 120.199 120.400 -0.028 0.000 2.340 396 D HA 0.037 4.674 4.640 -0.004 0.000 0.217 396 D C 0.530 176.774 176.300 -0.094 0.000 1.081 396 D CA -0.464 53.510 54.000 -0.042 0.000 0.842 396 D CB 0.039 40.828 40.800 -0.017 0.000 0.934 396 D HN -0.096 nan 8.370 nan 0.000 0.511 397 R N 1.781 122.196 120.500 -0.142 0.000 2.585 397 R HA 0.204 4.542 4.340 -0.004 0.000 0.275 397 R C -2.246 173.823 176.300 -0.386 0.000 1.018 397 R CA -1.700 54.194 56.100 -0.345 0.000 1.072 397 R CB -0.909 29.200 30.300 -0.319 0.000 0.953 397 R HN 0.120 nan 8.270 nan 0.000 0.419 398 P HA 0.028 nan 4.420 nan 0.000 0.264 398 P C 0.549 177.705 177.300 -0.240 0.000 1.193 398 P CA 0.794 63.682 63.100 -0.352 0.000 0.763 398 P CB 0.500 31.987 31.700 -0.354 0.000 0.810 399 G N 2.101 110.835 108.800 -0.109 0.000 2.143 399 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.248 399 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.248 399 G C -0.020 174.851 174.900 -0.048 0.000 0.991 399 G CA -0.462 44.607 45.100 -0.052 0.000 0.689 399 G HN 0.452 nan 8.290 nan 0.000 0.522 400 L N 0.177 121.360 121.223 -0.067 0.000 2.453 400 L HA 0.289 4.626 4.340 -0.004 0.000 0.272 400 L C 2.135 178.983 176.870 -0.036 0.000 1.182 400 L CA -0.562 54.248 54.840 -0.050 0.000 0.858 400 L CB 0.676 42.703 42.059 -0.054 0.000 1.120 400 L HN 0.108 nan 8.230 nan 0.000 0.474 401 L N 2.398 123.601 121.223 -0.033 0.000 2.068 401 L HA -0.029 4.308 4.340 -0.004 0.000 0.204 401 L C 0.294 177.148 176.870 -0.028 0.000 1.076 401 L CA 1.160 55.983 54.840 -0.028 0.000 0.753 401 L CB -0.146 41.896 42.059 -0.029 0.000 0.910 401 L HN 0.691 nan 8.230 nan 0.000 0.439 402 N N -1.065 117.615 118.700 -0.032 0.000 2.746 402 N HA 0.187 4.925 4.740 -0.004 0.000 0.250 402 N C 0.541 176.035 175.510 -0.026 0.000 1.146 402 N CA -0.261 52.772 53.050 -0.028 0.000 0.828 402 N CB 1.925 40.392 38.487 -0.033 0.000 1.158 402 N HN -0.188 nan 8.380 nan 0.000 0.519 403 V N 1.308 121.209 119.914 -0.021 0.000 2.427 403 V HA -0.217 3.900 4.120 -0.004 0.000 0.248 403 V C 2.421 178.510 176.094 -0.009 0.000 1.051 403 V CA 1.537 63.827 62.300 -0.016 0.000 1.048 403 V CB -0.252 31.561 31.823 -0.015 0.000 0.666 403 V HN 0.632 nan 8.190 nan 0.000 0.456 404 K N 0.372 120.767 120.400 -0.008 0.000 2.009 404 K HA -0.147 4.170 4.320 -0.004 0.000 0.210 404 K C -0.100 176.500 176.600 -0.000 0.000 1.049 404 K CA 1.955 58.240 56.287 -0.003 0.000 0.929 404 K CB -1.199 31.299 32.500 -0.003 0.000 0.714 404 K HN 0.427 nan 8.250 nan 0.000 0.440 405 P HA -0.123 nan 4.420 nan 0.000 0.222 405 P C 1.391 178.693 177.300 0.004 0.000 1.147 405 P CA 1.214 64.311 63.100 -0.005 0.000 0.790 405 P CB -0.061 31.628 31.700 -0.018 0.000 0.780 406 I N 0.170 120.742 120.570 0.003 0.000 2.233 406 I HA -0.171 3.997 4.170 -0.004 0.000 0.243 406 I C 2.530 178.665 176.117 0.030 0.000 1.093 406 I CA 1.358 62.671 61.300 0.021 0.000 1.380 406 I CB -0.619 37.390 38.000 0.015 0.000 1.067 406 I HN -0.082 nan 8.210 nan 0.000 0.413 407 E N 0.788 121.001 120.200 0.021 0.000 2.077 407 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 407 E C 1.705 178.324 176.600 0.031 0.000 0.989 407 E CA 1.379 57.795 56.400 0.026 0.000 0.800 407 E CB -0.082 29.630 29.700 0.019 0.000 0.746 407 E HN 0.425 nan 8.360 nan 0.000 0.452 408 D N 0.717 121.132 120.400 0.025 0.000 2.116 408 D HA -0.174 4.464 4.640 -0.004 0.000 0.193 408 D C 1.959 178.280 176.300 0.034 0.000 0.998 408 D CA 1.015 55.031 54.000 0.026 0.000 0.836 408 D CB -0.248 40.562 40.800 0.017 0.000 0.951 408 D HN 0.187 nan 8.370 nan 0.000 0.449 409 I N 0.473 121.066 120.570 0.039 0.000 2.179 409 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 409 I C 2.589 178.743 176.117 0.061 0.000 1.088 409 I CA 0.971 62.302 61.300 0.051 0.000 1.357 409 I CB -0.236 37.802 38.000 0.064 0.000 1.051 409 I HN 0.002 nan 8.210 nan 0.000 0.409 410 Q N 0.592 120.429 119.800 0.062 0.000 2.124 410 Q HA -0.250 4.088 4.340 -0.004 0.000 0.202 410 Q C 1.634 177.679 176.000 0.076 0.000 0.977 410 Q CA 1.691 57.535 55.803 0.068 0.000 0.850 410 Q CB 0.048 28.820 28.738 0.057 0.000 0.901 410 Q HN 0.465 nan 8.270 nan 0.000 0.429 411 D N -0.090 120.349 120.400 0.065 0.000 2.117 411 D HA -0.155 4.483 4.640 -0.004 0.000 0.198 411 D C 1.490 177.832 176.300 0.070 0.000 0.982 411 D CA 0.844 54.886 54.000 0.069 0.000 0.828 411 D CB -0.432 40.399 40.800 0.052 0.000 0.967 411 D HN 0.352 nan 8.370 nan 0.000 0.464 412 N N 0.344 119.079 118.700 0.059 0.000 2.084 412 N HA -0.112 4.625 4.740 -0.004 0.000 0.190 412 N C 2.018 177.570 175.510 0.071 0.000 1.030 412 N CA 0.567 53.649 53.050 0.054 0.000 0.849 412 N CB -0.013 38.500 38.487 0.043 0.000 1.012 412 N HN 0.116 nan 8.380 nan 0.000 0.423 413 L N 0.930 122.206 121.223 0.087 0.000 2.083 413 L HA -0.156 4.181 4.340 -0.004 0.000 0.209 413 L C 2.419 179.376 176.870 0.144 0.000 1.083 413 L CA 0.739 55.647 54.840 0.113 0.000 0.752 413 L CB -0.382 41.745 42.059 0.114 0.000 0.899 413 L HN 0.220 nan 8.230 nan 0.000 0.433 414 L N -0.868 120.450 121.223 0.158 0.000 2.046 414 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 414 L C 2.748 179.716 176.870 0.164 0.000 1.077 414 L CA 1.263 56.252 54.840 0.249 0.000 0.747 414 L CB -0.476 41.746 42.059 0.272 0.000 0.896 414 L HN 0.310 nan 8.230 nan 0.000 0.432 415 Q N -0.431 119.416 119.800 0.077 0.000 2.096 415 Q HA -0.230 4.108 4.340 -0.004 0.000 0.204 415 Q C 2.425 178.417 176.000 -0.013 0.000 0.982 415 Q CA 1.713 57.512 55.803 -0.005 0.000 0.850 415 Q CB -0.259 28.484 28.738 0.009 0.000 0.901 415 Q HN 0.588 nan 8.270 nan 0.000 0.422 416 A N 0.671 123.517 122.820 0.043 0.000 1.930 416 A HA -0.170 4.148 4.320 -0.004 0.000 0.217 416 A C 2.012 179.638 177.584 0.070 0.000 1.175 416 A CA 1.093 53.162 52.037 0.054 0.000 0.627 416 A CB -0.542 18.508 19.000 0.084 0.000 0.815 416 A HN 0.352 nan 8.150 nan 0.000 0.443 417 L N 0.021 121.321 121.223 0.128 0.000 2.056 417 L HA -0.120 4.217 4.340 -0.004 0.000 0.207 417 L C 2.247 179.179 176.870 0.103 0.000 1.078 417 L CA 2.640 57.605 54.840 0.207 0.000 0.749 417 L CB -0.627 41.664 42.059 0.387 0.000 0.901 417 L HN 0.587 nan 8.230 nan 0.000 0.433 418 E N -0.797 119.291 120.200 -0.186 0.000 2.058 418 E HA -0.281 4.067 4.350 -0.004 0.000 0.194 418 E C 2.193 178.651 176.600 -0.237 0.000 0.997 418 E CA 1.656 57.684 56.400 -0.619 0.000 0.801 418 E CB -0.260 28.835 29.700 -1.007 0.000 0.746 418 E HN 0.430 nan 8.360 nan 0.000 0.450 419 L N 1.255 122.396 121.223 -0.138 0.000 2.046 419 L HA -0.211 4.126 4.340 -0.004 0.000 0.208 419 L C 2.476 179.330 176.870 -0.026 0.000 1.077 419 L CA 2.109 56.906 54.840 -0.071 0.000 0.747 419 L CB -0.798 41.234 42.059 -0.045 0.000 0.896 419 L HN 0.171 nan 8.230 nan 0.000 0.432 420 Q N -0.357 119.449 119.800 0.009 0.000 2.077 420 Q HA -0.214 4.123 4.340 -0.004 0.000 0.206 420 Q C 2.074 178.109 176.000 0.057 0.000 0.989 420 Q CA 2.384 58.207 55.803 0.034 0.000 0.853 420 Q CB -0.547 28.235 28.738 0.073 0.000 0.907 420 Q HN 0.624 nan 8.270 nan 0.000 0.418 421 L N -0.344 120.944 121.223 0.108 0.000 2.093 421 L HA -0.117 4.220 4.340 -0.004 0.000 0.208 421 L C 2.463 179.407 176.870 0.124 0.000 1.085 421 L CA 1.308 56.261 54.840 0.188 0.000 0.755 421 L CB -0.364 41.827 42.059 0.218 0.000 0.904 421 L HN 0.167 nan 8.230 nan 0.000 0.435 422 K N 0.241 120.667 120.400 0.042 0.000 2.057 422 K HA -0.107 4.210 4.320 -0.004 0.000 0.206 422 K C 2.082 178.682 176.600 -0.001 0.000 1.050 422 K CA 1.187 57.483 56.287 0.015 0.000 0.935 422 K CB -0.012 32.473 32.500 -0.024 0.000 0.715 422 K HN 0.191 nan 8.250 nan 0.000 0.439 423 L N 0.126 121.337 121.223 -0.020 0.000 2.127 423 L HA -0.089 4.248 4.340 -0.004 0.000 0.203 423 L C 2.046 178.861 176.870 -0.091 0.000 1.080 423 L CA 0.754 55.566 54.840 -0.047 0.000 0.768 423 L CB -0.233 41.797 42.059 -0.048 0.000 0.924 423 L HN 0.178 nan 8.230 nan 0.000 0.444 424 N N -0.964 117.657 118.700 -0.132 0.000 2.354 424 N HA -0.090 4.648 4.740 -0.004 0.000 0.179 424 N C 0.339 175.510 175.510 -0.565 0.000 1.021 424 N CA 0.900 53.743 53.050 -0.345 0.000 0.887 424 N CB 0.301 38.547 38.487 -0.401 0.000 0.974 424 N HN 0.286 nan 8.380 nan 0.000 0.437 425 H N -1.166 117.889 119.070 -0.025 0.000 2.511 425 H HA 0.226 4.779 4.556 -0.005 0.000 0.228 425 H C -1.866 173.453 175.328 -0.015 0.000 1.424 425 H CA -1.147 54.887 56.048 -0.025 0.000 1.321 425 H CB 1.340 31.085 29.762 -0.028 0.000 1.720 425 H HN 0.231 nan 8.280 nan 0.000 0.512 426 P HA -0.137 nan 4.420 nan 0.000 0.219 426 P C 0.966 178.288 177.300 0.036 0.000 1.146 426 P CA 1.166 64.283 63.100 0.030 0.000 0.808 426 P CB 0.621 32.322 31.700 0.001 0.000 0.779 427 E N -0.917 119.308 120.200 0.042 0.000 2.481 427 E HA 0.096 4.444 4.350 -0.004 0.000 0.198 427 E C 0.301 176.920 176.600 0.031 0.000 1.027 427 E CA -0.107 56.310 56.400 0.030 0.000 0.900 427 E CB 0.017 29.729 29.700 0.020 0.000 0.993 427 E HN -0.034 nan 8.360 nan 0.000 0.482 428 S N 0.415 116.143 115.700 0.047 0.000 2.416 428 S HA 0.156 4.623 4.470 -0.004 0.000 0.287 428 S C -0.108 174.502 174.600 0.016 0.000 1.139 428 S CA -0.463 57.747 58.200 0.016 0.000 1.058 428 S CB 0.518 63.710 63.200 -0.014 0.000 0.967 428 S HN 0.141 nan 8.310 nan 0.000 0.495 429 S N 4.423 120.128 115.700 0.008 0.000 2.515 429 S HA 0.058 4.525 4.470 -0.004 0.000 0.285 429 S C 0.472 175.086 174.600 0.024 0.000 1.265 429 S CA 0.104 58.315 58.200 0.017 0.000 1.079 429 S CB -0.134 63.072 63.200 0.010 0.000 0.877 429 S HN 0.830 nan 8.310 nan 0.000 0.493 430 Q N 1.865 121.694 119.800 0.047 0.000 2.457 430 Q HA -0.213 4.124 4.340 -0.004 0.000 0.283 430 Q C 0.608 176.652 176.000 0.073 0.000 1.234 430 Q CA 0.683 56.528 55.803 0.069 0.000 0.877 430 Q CB -2.165 26.604 28.738 0.052 0.000 1.250 430 Q HN 0.788 nan 8.270 nan 0.000 0.481 431 L N -0.513 120.752 121.223 0.070 0.000 1.990 431 L HA -0.153 4.184 4.340 -0.004 0.000 0.213 431 L C 1.897 178.836 176.870 0.115 0.000 1.072 431 L CA 2.467 57.333 54.840 0.044 0.000 0.755 431 L CB -0.670 41.389 42.059 0.002 0.000 0.889 431 L HN 0.396 nan 8.230 nan 0.000 0.432 432 F N 0.371 120.340 119.950 0.032 0.000 2.063 432 F HA -0.326 4.199 4.527 -0.004 0.000 0.298 432 F C 2.336 178.185 175.800 0.080 0.000 1.109 432 F CA 1.988 60.028 58.000 0.066 0.000 1.212 432 F CB -0.912 38.126 39.000 0.064 0.000 0.973 432 F HN 0.182 nan 8.300 nan 0.000 0.480 433 A N -0.224 122.612 122.820 0.026 0.000 1.933 433 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 433 A C 2.266 179.824 177.584 -0.043 0.000 1.175 433 A CA 1.880 53.882 52.037 -0.059 0.000 0.628 433 A CB -0.706 18.319 19.000 0.041 0.000 0.814 433 A HN 0.488 nan 8.150 nan 0.000 0.444 434 K N -0.965 119.436 120.400 0.002 0.000 2.097 434 K HA -0.053 4.265 4.320 -0.004 0.000 0.206 434 K C 1.822 178.451 176.600 0.049 0.000 1.049 434 K CA 1.247 57.543 56.287 0.016 0.000 0.933 434 K CB -0.292 32.206 32.500 -0.003 0.000 0.717 434 K HN 0.367 nan 8.250 nan 0.000 0.442 435 L N 0.920 122.169 121.223 0.044 0.000 2.027 435 L HA -0.155 4.183 4.340 -0.004 0.000 0.206 435 L C 2.062 179.079 176.870 0.244 0.000 1.074 435 L CA 1.277 56.218 54.840 0.169 0.000 0.745 435 L CB -0.241 41.920 42.059 0.170 0.000 0.898 435 L HN 0.146 nan 8.230 nan 0.000 0.433 436 L N -1.238 119.980 121.223 -0.007 0.000 2.042 436 L HA -0.265 4.072 4.340 -0.004 0.000 0.210 436 L C 2.614 179.507 176.870 0.039 0.000 1.076 436 L CA 1.134 55.938 54.840 -0.061 0.000 0.749 436 L CB -0.604 41.296 42.059 -0.265 0.000 0.893 436 L HN 0.337 nan 8.230 nan 0.000 0.432 437 Q N 0.570 120.401 119.800 0.052 0.000 2.135 437 Q HA -0.206 4.132 4.340 -0.004 0.000 0.204 437 Q C 2.118 178.212 176.000 0.157 0.000 0.981 437 Q CA 1.644 57.497 55.803 0.083 0.000 0.856 437 Q CB -0.008 28.772 28.738 0.070 0.000 0.902 437 Q HN 0.181 nan 8.270 nan 0.000 0.425 438 K N -0.283 120.270 120.400 0.256 0.000 2.148 438 K HA -0.061 4.256 4.320 -0.004 0.000 0.204 438 K C 2.051 178.860 176.600 0.349 0.000 1.050 438 K CA 1.340 57.861 56.287 0.390 0.000 0.942 438 K CB -0.324 32.510 32.500 0.556 0.000 0.724 438 K HN 0.418 nan 8.250 nan 0.000 0.446 439 M N 0.502 120.268 119.600 0.277 0.000 2.149 439 M HA -0.162 4.316 4.480 -0.004 0.000 0.261 439 M C 2.355 178.683 176.300 0.047 0.000 1.064 439 M CA 2.222 57.569 55.300 0.077 0.000 1.102 439 M CB -0.808 31.756 32.600 -0.060 0.000 1.369 439 M HN 0.250 nan 8.290 nan 0.000 0.408 440 T N -1.872 112.722 114.554 0.067 0.000 2.896 440 T HA -0.104 4.244 4.350 -0.004 0.000 0.263 440 T C 1.295 176.028 174.700 0.055 0.000 1.050 440 T CA 1.354 63.483 62.100 0.048 0.000 1.140 440 T CB -0.359 68.533 68.868 0.039 0.000 0.877 440 T HN 0.225 nan 8.240 nan 0.000 0.457 441 D N 1.453 121.911 120.400 0.096 0.000 2.182 441 D HA -0.011 4.626 4.640 -0.004 0.000 0.201 441 D C 2.050 178.351 176.300 0.002 0.000 0.986 441 D CA 0.679 54.738 54.000 0.098 0.000 0.847 441 D CB -0.413 40.520 40.800 0.222 0.000 0.942 441 D HN 0.394 nan 8.370 nan 0.000 0.467 442 L N 0.465 121.654 121.223 -0.057 0.000 2.131 442 L HA -0.130 4.208 4.340 -0.004 0.000 0.210 442 L C 2.538 179.381 176.870 -0.045 0.000 1.092 442 L CA 1.025 55.754 54.840 -0.184 0.000 0.759 442 L CB -0.139 41.811 42.059 -0.181 0.000 0.903 442 L HN -0.025 nan 8.230 nan 0.000 0.435 443 R N -0.463 120.044 120.500 0.012 0.000 2.081 443 R HA -0.234 4.103 4.340 -0.004 0.000 0.235 443 R C 2.198 178.518 176.300 0.033 0.000 1.131 443 R CA 1.560 57.696 56.100 0.060 0.000 0.960 443 R CB -0.439 29.899 30.300 0.063 0.000 0.856 443 R HN 0.432 nan 8.270 nan 0.000 0.436 444 Q N 1.158 120.961 119.800 0.004 0.000 2.084 444 Q HA -0.150 4.188 4.340 -0.004 0.000 0.202 444 Q C 2.038 178.039 176.000 0.002 0.000 0.978 444 Q CA 1.412 57.212 55.803 -0.005 0.000 0.844 444 Q CB -0.058 28.681 28.738 0.002 0.000 0.898 444 Q HN 0.331 nan 8.270 nan 0.000 0.426 445 I N -0.463 120.095 120.570 -0.019 0.000 2.226 445 I HA -0.278 3.890 4.170 -0.004 0.000 0.245 445 I C 2.137 178.284 176.117 0.051 0.000 1.100 445 I CA 0.829 62.100 61.300 -0.049 0.000 1.374 445 I CB -0.156 37.730 38.000 -0.191 0.000 1.057 445 I HN 0.107 nan 8.210 nan 0.000 0.413 446 V N 0.167 120.177 119.914 0.161 0.000 2.358 446 V HA -0.284 3.834 4.120 -0.004 0.000 0.246 446 V C 2.482 178.701 176.094 0.209 0.000 1.047 446 V CA 2.391 64.860 62.300 0.281 0.000 1.035 446 V CB -0.902 31.084 31.823 0.271 0.000 0.658 446 V HN 0.461 nan 8.190 nan 0.000 0.452 447 T N -0.225 114.397 114.554 0.114 0.000 2.635 447 T HA -0.264 4.083 4.350 -0.004 0.000 0.267 447 T C 1.815 176.540 174.700 0.042 0.000 1.040 447 T CA 2.028 64.155 62.100 0.046 0.000 1.156 447 T CB -0.289 68.558 68.868 -0.036 0.000 0.863 447 T HN 0.602 nan 8.240 nan 0.000 0.430 448 E N -0.388 119.834 120.200 0.037 0.000 2.110 448 E HA -0.176 4.171 4.350 -0.004 0.000 0.193 448 E C 2.105 178.724 176.600 0.030 0.000 0.988 448 E CA 1.146 57.551 56.400 0.008 0.000 0.804 448 E CB -0.192 29.503 29.700 -0.007 0.000 0.745 448 E HN 0.617 nan 8.360 nan 0.000 0.458 449 H N 0.381 119.466 119.070 0.025 0.000 2.321 449 H HA -0.107 4.446 4.556 -0.005 0.000 0.300 449 H C 2.040 177.393 175.328 0.042 0.000 1.087 449 H CA 1.762 57.876 56.048 0.110 0.000 1.319 449 H CB 0.000 29.864 29.762 0.169 0.000 1.379 449 H HN -0.075 nan 8.280 nan 0.000 0.501 450 V N 1.551 121.536 119.914 0.118 0.000 2.343 450 V HA -0.322 3.796 4.120 -0.004 0.000 0.247 450 V C 2.532 178.564 176.094 -0.102 0.000 1.051 450 V CA 2.191 64.459 62.300 -0.054 0.000 1.036 450 V CB -0.753 31.096 31.823 0.043 0.000 0.654 450 V HN 0.704 nan 8.190 nan 0.000 0.451 451 Q N -0.477 119.279 119.800 -0.074 0.000 2.170 451 Q HA -0.223 4.114 4.340 -0.004 0.000 0.203 451 Q C 2.212 178.107 176.000 -0.175 0.000 0.976 451 Q CA 1.734 57.474 55.803 -0.105 0.000 0.858 451 Q CB -0.468 28.219 28.738 -0.085 0.000 0.907 451 Q HN 0.479 nan 8.270 nan 0.000 0.433 452 L N 1.001 122.082 121.223 -0.236 0.000 2.046 452 L HA -0.093 4.244 4.340 -0.004 0.000 0.208 452 L C 2.345 179.010 176.870 -0.343 0.000 1.077 452 L CA 1.485 56.084 54.840 -0.401 0.000 0.747 452 L CB -0.575 41.088 42.059 -0.660 0.000 0.896 452 L HN 0.276 nan 8.230 nan 0.000 0.432 453 L N -1.185 119.913 121.223 -0.209 0.000 2.042 453 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 453 L C 2.654 179.453 176.870 -0.119 0.000 1.076 453 L CA 1.000 55.779 54.840 -0.101 0.000 0.749 453 L CB -0.640 41.313 42.059 -0.177 0.000 0.893 453 L HN 0.370 nan 8.230 nan 0.000 0.432 454 Q N -0.428 119.290 119.800 -0.137 0.000 2.084 454 Q HA -0.155 4.182 4.340 -0.004 0.000 0.202 454 Q C 2.437 178.368 176.000 -0.115 0.000 0.978 454 Q CA 1.375 57.116 55.803 -0.102 0.000 0.844 454 Q CB -0.642 28.047 28.738 -0.083 0.000 0.898 454 Q HN 0.403 nan 8.270 nan 0.000 0.426 455 V N 1.513 121.328 119.914 -0.166 0.000 2.255 455 V HA -0.278 3.840 4.120 -0.004 0.000 0.247 455 V C 2.400 178.376 176.094 -0.197 0.000 1.051 455 V CA 1.748 63.933 62.300 -0.192 0.000 1.018 455 V CB -0.632 31.033 31.823 -0.262 0.000 0.641 455 V HN 0.240 nan 8.190 nan 0.000 0.445 456 I N -0.323 120.103 120.570 -0.240 0.000 2.163 456 I HA -0.309 3.858 4.170 -0.004 0.000 0.243 456 I C 2.586 178.656 176.117 -0.079 0.000 1.085 456 I CA 2.054 63.227 61.300 -0.212 0.000 1.347 456 I CB -0.453 37.401 38.000 -0.244 0.000 1.044 456 I HN 0.264 nan 8.210 nan 0.000 0.408 457 K N 1.288 121.665 120.400 -0.039 0.000 2.044 457 K HA -0.260 4.058 4.320 -0.004 0.000 0.210 457 K C 2.090 178.676 176.600 -0.022 0.000 1.049 457 K CA 1.846 58.130 56.287 -0.006 0.000 0.927 457 K CB -0.009 32.489 32.500 -0.004 0.000 0.713 457 K HN 0.206 nan 8.250 nan 0.000 0.443 458 K N -0.981 119.390 120.400 -0.048 0.000 2.155 458 K HA -0.060 4.257 4.320 -0.004 0.000 0.203 458 K C 1.695 178.266 176.600 -0.048 0.000 1.052 458 K CA 1.709 57.968 56.287 -0.045 0.000 0.948 458 K CB 0.214 32.680 32.500 -0.057 0.000 0.728 458 K HN 0.411 nan 8.250 nan 0.000 0.448 459 T N -3.351 111.162 114.554 -0.067 0.000 3.016 459 T HA 0.166 4.513 4.350 -0.004 0.000 0.271 459 T C 0.184 174.849 174.700 -0.057 0.000 0.968 459 T CA -0.357 61.702 62.100 -0.068 0.000 0.891 459 T CB 0.481 69.292 68.868 -0.096 0.000 1.149 459 T HN -0.172 nan 8.240 nan 0.000 0.524 460 E N 1.737 121.908 120.200 -0.049 0.000 3.651 460 E HA 0.367 4.715 4.350 -0.004 0.000 0.220 460 E C 0.534 177.153 176.600 0.031 0.000 1.222 460 E CA -0.190 56.204 56.400 -0.012 0.000 1.114 460 E CB 0.360 30.033 29.700 -0.046 0.000 1.278 460 E HN 0.349 nan 8.360 nan 0.000 0.412 461 T N -1.301 113.269 114.554 0.027 0.000 3.081 461 T HA -0.068 4.280 4.350 -0.004 0.000 0.255 461 T C 1.004 175.733 174.700 0.050 0.000 1.113 461 T CA 0.563 62.684 62.100 0.036 0.000 1.082 461 T CB -0.007 68.872 68.868 0.020 0.000 0.939 461 T HN 0.256 nan 8.240 nan 0.000 0.506 462 D N 1.775 122.207 120.400 0.052 0.000 2.312 462 D HA -0.012 4.625 4.640 -0.004 0.000 0.211 462 D C 0.408 176.749 176.300 0.068 0.000 0.964 462 D CA 0.388 54.418 54.000 0.051 0.000 0.877 462 D CB -0.520 40.304 40.800 0.039 0.000 0.924 462 D HN 0.395 nan 8.370 nan 0.000 0.515 463 M N -0.554 119.107 119.600 0.101 0.000 2.190 463 M HA 0.531 5.008 4.480 -0.004 0.000 0.312 463 M C -0.148 176.261 176.300 0.181 0.000 0.990 463 M CA -1.530 53.852 55.300 0.137 0.000 0.927 463 M CB 1.949 34.653 32.600 0.172 0.000 1.571 463 M HN -0.246 nan 8.290 nan 0.000 0.427 464 S N 1.518 117.293 115.700 0.125 0.000 2.646 464 S HA 0.821 5.288 4.470 -0.004 0.000 0.273 464 S C -0.861 173.801 174.600 0.102 0.000 1.168 464 S CA -0.567 57.700 58.200 0.110 0.000 1.013 464 S CB 0.712 63.948 63.200 0.060 0.000 1.098 464 S HN 0.747 nan 8.310 nan 0.000 0.544 465 L N 2.125 123.395 121.223 0.077 0.000 2.329 465 L HA 0.411 4.748 4.340 -0.004 0.000 0.279 465 L C -0.055 176.844 176.870 0.048 0.000 1.014 465 L CA -0.461 54.410 54.840 0.052 0.000 0.814 465 L CB 1.321 43.450 42.059 0.117 0.000 1.257 465 L HN 0.749 nan 8.230 nan 0.000 0.424 466 H N 6.081 125.103 119.070 -0.079 0.000 3.140 466 H HA -0.026 4.527 4.556 -0.005 0.000 0.316 466 H C -1.835 173.498 175.328 0.008 0.000 0.986 466 H CA -0.366 55.655 56.048 -0.044 0.000 1.397 466 H CB 1.048 30.762 29.762 -0.080 0.000 1.377 466 H HN 0.503 nan 8.280 nan 0.000 0.585 467 P HA -0.222 nan 4.420 nan 0.000 0.216 467 P C 1.856 179.251 177.300 0.158 0.000 1.154 467 P CA 0.903 64.003 63.100 -0.001 0.000 0.865 467 P CB 0.141 31.770 31.700 -0.119 0.000 0.789 468 L N -1.003 120.449 121.223 0.383 0.000 2.042 468 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 468 L C 2.202 179.124 176.870 0.088 0.000 1.076 468 L CA 1.845 56.804 54.840 0.200 0.000 0.749 468 L CB -1.368 40.764 42.059 0.122 0.000 0.893 468 L HN -0.097 nan 8.230 nan 0.000 0.432 469 L N -1.349 119.954 121.223 0.134 0.000 2.056 469 L HA -0.194 4.143 4.340 -0.004 0.000 0.207 469 L C 2.625 179.583 176.870 0.147 0.000 1.078 469 L CA 1.097 55.983 54.840 0.077 0.000 0.749 469 L CB -0.680 41.476 42.059 0.162 0.000 0.901 469 L HN 0.367 nan 8.230 nan 0.000 0.433 470 Q N -0.013 119.894 119.800 0.177 0.000 2.112 470 Q HA -0.302 4.036 4.340 -0.004 0.000 0.206 470 Q C 2.122 178.184 176.000 0.104 0.000 0.987 470 Q CA 1.984 57.885 55.803 0.163 0.000 0.858 470 Q CB -0.209 28.594 28.738 0.108 0.000 0.905 470 Q HN 0.530 nan 8.270 nan 0.000 0.420 471 E N 0.756 120.989 120.200 0.055 0.000 2.077 471 E HA -0.186 4.161 4.350 -0.004 0.000 0.193 471 E C 1.996 178.573 176.600 -0.039 0.000 0.989 471 E CA 0.738 57.147 56.400 0.014 0.000 0.800 471 E CB -0.046 29.662 29.700 0.012 0.000 0.746 471 E HN 0.327 nan 8.360 nan 0.000 0.452 472 I N -0.025 120.482 120.570 -0.105 0.000 2.163 472 I HA -0.304 3.863 4.170 -0.004 0.000 0.243 472 I C 1.918 177.892 176.117 -0.239 0.000 1.085 472 I CA 1.394 62.556 61.300 -0.230 0.000 1.347 472 I CB -0.282 37.507 38.000 -0.352 0.000 1.044 472 I HN 0.218 nan 8.210 nan 0.000 0.408 473 Y N 0.365 120.647 120.300 -0.030 0.000 2.420 473 Y HA 0.008 4.555 4.550 -0.005 0.000 0.292 473 Y C 1.475 177.353 175.900 -0.037 0.000 1.119 473 Y CA -0.009 58.065 58.100 -0.043 0.000 1.229 473 Y CB 0.109 38.567 38.460 -0.003 0.000 1.026 473 Y HN -0.018 nan 8.280 nan 0.000 0.554 474 K N 1.850 122.321 120.400 0.118 0.000 2.472 474 K HA -0.131 4.186 4.320 -0.004 0.000 0.280 474 K C -0.303 176.318 176.600 0.036 0.000 1.028 474 K CA 0.481 56.811 56.287 0.072 0.000 1.045 474 K CB 0.092 32.624 32.500 0.053 0.000 0.902 474 K HN 0.320 nan 8.250 nan 0.000 0.478 475 D N 1.517 121.948 120.400 0.050 0.000 2.983 475 D HA -0.245 4.393 4.640 -0.004 0.000 0.225 475 D C -0.181 176.141 176.300 0.037 0.000 1.174 475 D CA 0.747 54.779 54.000 0.053 0.000 0.831 475 D CB -1.023 39.805 40.800 0.048 0.000 1.104 475 D HN 0.390 nan 8.370 nan 0.000 0.421 476 L N 0.798 122.017 121.223 -0.007 0.000 2.418 476 L HA 0.193 4.530 4.340 -0.004 0.000 0.274 476 L C 0.047 176.985 176.870 0.113 0.000 1.135 476 L CA 0.089 54.831 54.840 -0.164 0.000 0.870 476 L CB -0.174 41.771 42.059 -0.190 0.000 1.154 476 L HN 0.109 nan 8.230 nan 0.000 0.462 477 Y N 0.000 120.476 120.300 0.293 0.000 2.660 477 Y HA 0.000 4.547 4.550 -0.004 0.000 0.201 477 Y CA 0.000 58.263 58.100 0.272 0.000 1.940 477 Y CB 0.000 38.593 38.460 0.222 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758