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 1uhl_1_B DATA FIRST_RESID 206 DATA SEQUENCE MSPEQLGMIE KLVAAQQQCN RRSFXXXXXX XXXXXXXXXX XXEARQQRFA DATA SEQUENCE HFTELAIVSV QEIVDFAKQL PGFLQLSRED QIALLKTSAI EVMLLETSRR DATA SEQUENCE YNPGSESITX XXDFSYNRED FAKAGLQVEF INPIFEFSRA MNELQLNDAE DATA SEQUENCE FALLIAISIF SADRPNVQDQ LQVERLQHTY VEALHAYVSI HHPHDRLMFP DATA SEQUENCE RMLMKLVSLR TLSSVHSEQV FALRLQDKKL PPLLSEIWDV 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 206 M HA 0.000 nan 4.480 nan 0.000 0.227 206 M C 0.000 176.300 176.300 -0.000 0.000 1.140 206 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 206 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 207 S N 2.977 118.679 115.700 0.003 0.000 2.558 207 S HA 0.228 4.699 4.470 0.001 0.000 0.288 207 S C -1.873 172.737 174.600 0.016 0.000 1.318 207 S CA -0.275 57.926 58.200 0.003 0.000 1.056 207 S CB 0.279 63.477 63.200 -0.003 0.000 0.853 207 S HN 0.515 nan 8.310 nan 0.000 0.505 208 P HA -0.178 nan 4.420 nan 0.000 0.216 208 P C 1.315 178.630 177.300 0.025 0.000 1.153 208 P CA 1.388 64.501 63.100 0.022 0.000 0.848 208 P CB -0.076 31.633 31.700 0.015 0.000 0.787 209 E N 1.185 121.393 120.200 0.013 0.000 2.037 209 E HA -0.284 4.066 4.350 0.001 0.000 0.214 209 E C 2.179 178.784 176.600 0.009 0.000 1.041 209 E CA 1.264 57.668 56.400 0.006 0.000 0.872 209 E CB -1.299 28.398 29.700 -0.005 0.000 0.785 209 E HN 0.321 nan 8.360 nan 0.000 0.476 210 Q N 0.720 120.523 119.800 0.005 0.000 2.084 210 Q HA -0.240 4.100 4.340 0.001 0.000 0.215 210 Q C 2.571 178.609 176.000 0.062 0.000 1.020 210 Q CA 2.355 58.171 55.803 0.021 0.000 0.887 210 Q CB -0.553 28.203 28.738 0.031 0.000 0.975 210 Q HN 0.370 nan 8.270 nan 0.000 0.413 211 L N -0.480 120.788 121.223 0.076 0.000 2.046 211 L HA -0.118 4.223 4.340 0.001 0.000 0.208 211 L C 2.455 179.379 176.870 0.091 0.000 1.077 211 L CA 1.147 56.053 54.840 0.110 0.000 0.747 211 L CB -0.806 41.321 42.059 0.112 0.000 0.896 211 L HN 0.354 nan 8.230 nan 0.000 0.432 212 G N -0.575 108.263 108.800 0.062 0.000 2.443 212 G HA2 -0.232 3.729 3.960 0.001 0.000 0.219 212 G HA3 -0.232 3.729 3.960 0.001 0.000 0.219 212 G C 1.628 176.561 174.900 0.056 0.000 1.131 212 G CA 0.448 45.581 45.100 0.055 0.000 0.775 212 G HN 0.185 nan 8.290 nan 0.000 0.547 213 M N 0.464 120.093 119.600 0.048 0.000 2.099 213 M HA 0.041 4.522 4.480 0.001 0.000 0.262 213 M C 2.485 178.838 176.300 0.089 0.000 1.067 213 M CA 1.274 56.604 55.300 0.051 0.000 1.124 213 M CB -0.441 32.160 32.600 0.002 0.000 1.353 213 M HN 0.240 nan 8.290 nan 0.000 0.410 214 I N 0.324 120.951 120.570 0.095 0.000 2.248 214 I HA -0.319 3.851 4.170 0.001 0.000 0.248 214 I C 2.595 178.770 176.117 0.096 0.000 1.107 214 I CA 1.563 62.926 61.300 0.104 0.000 1.373 214 I CB -0.662 37.395 38.000 0.096 0.000 1.055 214 I HN 0.459 nan 8.210 nan 0.000 0.418 215 E N 1.497 121.751 120.200 0.091 0.000 2.047 215 E HA -0.280 4.070 4.350 0.001 0.000 0.191 215 E C 2.164 178.810 176.600 0.077 0.000 0.987 215 E CA 1.351 57.800 56.400 0.081 0.000 0.799 215 E CB 0.033 29.777 29.700 0.074 0.000 0.752 215 E HN 0.346 nan 8.360 nan 0.000 0.449 216 K N 0.443 120.889 120.400 0.077 0.000 2.103 216 K HA -0.113 4.207 4.320 0.001 0.000 0.207 216 K C 2.359 179.017 176.600 0.096 0.000 1.048 216 K CA 0.890 57.222 56.287 0.075 0.000 0.930 216 K CB -0.103 32.437 32.500 0.066 0.000 0.716 216 K HN 0.140 nan 8.250 nan 0.000 0.444 217 L N -0.091 121.206 121.223 0.124 0.000 2.027 217 L HA -0.174 4.167 4.340 0.001 0.000 0.206 217 L C 2.226 179.206 176.870 0.182 0.000 1.074 217 L CA 1.025 55.970 54.840 0.175 0.000 0.745 217 L CB -0.307 41.881 42.059 0.216 0.000 0.898 217 L HN 0.085 nan 8.230 nan 0.000 0.433 218 V N 0.220 120.208 119.914 0.123 0.000 2.231 218 V HA -0.373 3.748 4.120 0.001 0.000 0.248 218 V C 2.771 178.915 176.094 0.083 0.000 1.054 218 V CA 1.984 64.337 62.300 0.088 0.000 1.015 218 V CB -0.960 30.897 31.823 0.057 0.000 0.638 218 V HN 0.558 nan 8.190 nan 0.000 0.444 219 A N -0.139 122.726 122.820 0.076 0.000 1.915 219 A HA -0.303 4.018 4.320 0.001 0.000 0.220 219 A C 2.424 180.057 177.584 0.082 0.000 1.198 219 A CA 2.963 55.039 52.037 0.065 0.000 0.647 219 A CB -1.083 17.952 19.000 0.058 0.000 0.825 219 A HN 0.686 nan 8.150 nan 0.000 0.456 220 A N -1.379 121.510 122.820 0.116 0.000 1.851 220 A HA -0.268 4.052 4.320 0.001 0.000 0.216 220 A C 2.197 179.910 177.584 0.215 0.000 1.195 220 A CA 1.916 54.041 52.037 0.147 0.000 0.622 220 A CB -0.795 18.290 19.000 0.142 0.000 0.831 220 A HN 0.645 nan 8.150 nan 0.000 0.444 221 Q N -1.126 118.839 119.800 0.275 0.000 1.956 221 Q HA -0.246 4.094 4.340 0.001 0.000 0.208 221 Q C 1.958 177.973 176.000 0.024 0.000 0.998 221 Q CA 1.772 57.633 55.803 0.097 0.000 0.855 221 Q CB -0.264 28.460 28.738 -0.023 0.000 0.928 221 Q HN 0.744 nan 8.270 nan 0.000 0.418 222 Q N -0.399 119.415 119.800 0.022 0.000 2.486 222 Q HA -0.162 4.179 4.340 0.001 0.000 0.211 222 Q C 0.462 176.466 176.000 0.005 0.000 0.949 222 Q CA 0.664 56.466 55.803 -0.002 0.000 0.998 222 Q CB 0.316 29.058 28.738 0.007 0.000 1.004 222 Q HN 0.287 nan 8.270 nan 0.000 0.531 223 Q N -2.698 117.111 119.800 0.016 0.000 2.399 223 Q HA 0.036 4.376 4.340 0.001 0.000 0.205 223 Q C 1.703 177.715 176.000 0.019 0.000 0.733 223 Q CA 0.228 56.042 55.803 0.019 0.000 0.916 223 Q CB -0.529 28.227 28.738 0.030 0.000 1.299 223 Q HN 0.345 nan 8.270 nan 0.000 0.455 224 C N 2.052 121.373 119.300 0.035 0.000 2.367 224 C HA -0.163 4.297 4.460 0.001 0.000 0.276 224 C C 2.037 177.022 174.990 -0.007 0.000 1.195 224 C CA 1.520 60.556 59.018 0.030 0.000 1.756 224 C CB -1.343 26.438 27.740 0.069 0.000 2.046 224 C HN 0.590 nan 8.230 nan 0.000 0.453 225 N N 0.824 119.504 118.700 -0.033 0.000 2.788 225 N HA -0.119 4.621 4.740 0.001 0.000 0.202 225 N C 0.257 175.737 175.510 -0.050 0.000 1.305 225 N CA 0.340 53.351 53.050 -0.064 0.000 0.968 225 N CB -0.107 38.331 38.487 -0.082 0.000 1.046 225 N HN 0.682 nan 8.380 nan 0.000 0.449 226 R N -0.539 119.946 120.500 -0.026 0.000 2.595 226 R HA 0.036 4.377 4.340 0.001 0.000 0.192 226 R C -1.694 174.611 176.300 0.009 0.000 1.319 226 R CA -0.640 55.450 56.100 -0.016 0.000 0.796 226 R CB -0.558 29.723 30.300 -0.032 0.000 1.438 226 R HN -0.049 nan 8.270 nan 0.000 0.379 227 R N 1.415 121.926 120.500 0.017 0.000 2.296 227 R HA 0.222 4.562 4.340 0.001 0.000 0.323 227 R C -0.592 175.747 176.300 0.064 0.000 1.067 227 R CA -0.402 55.721 56.100 0.039 0.000 0.946 227 R CB 1.261 31.581 30.300 0.033 0.000 0.991 227 R HN 0.304 nan 8.270 nan 0.000 0.448 228 S N 5.682 121.453 115.700 0.119 0.000 2.423 228 S HA 0.279 4.749 4.470 0.001 0.000 0.317 228 S C 0.025 174.988 174.600 0.604 0.000 1.065 228 S CA -0.640 57.684 58.200 0.206 0.000 1.111 228 S CB -0.064 63.197 63.200 0.103 0.000 0.968 228 S HN 0.498 nan 8.310 nan 0.000 0.474 249 A N 1.623 124.449 122.820 0.011 0.000 2.070 249 A HA -0.062 4.258 4.320 0.001 0.000 0.220 249 A C 1.637 179.235 177.584 0.023 0.000 1.159 249 A CA 1.217 53.262 52.037 0.013 0.000 0.656 249 A CB -0.328 18.679 19.000 0.011 0.000 0.800 249 A HN 0.568 nan 8.150 nan 0.000 0.453 250 R N 0.586 121.102 120.500 0.027 0.000 4.980 250 R HA 0.002 4.343 4.340 0.001 0.000 0.190 250 R C 1.225 177.557 176.300 0.055 0.000 2.095 250 R CA 0.112 56.237 56.100 0.041 0.000 1.717 250 R CB -0.359 29.965 30.300 0.040 0.000 1.337 250 R HN 0.678 nan 8.270 nan 0.000 0.820 251 Q N 2.253 122.085 119.800 0.053 0.000 1.948 251 Q HA -0.292 4.049 4.340 0.001 0.000 0.205 251 Q C 1.315 177.407 176.000 0.154 0.000 0.992 251 Q CA 2.332 58.181 55.803 0.076 0.000 0.849 251 Q CB -0.003 28.768 28.738 0.056 0.000 0.918 251 Q HN 0.622 nan 8.270 nan 0.000 0.421 252 Q N -0.270 119.612 119.800 0.137 0.000 2.327 252 Q HA -0.310 4.030 4.340 0.001 0.000 0.218 252 Q C 1.894 177.987 176.000 0.156 0.000 1.043 252 Q CA 2.106 57.989 55.803 0.132 0.000 0.995 252 Q CB -0.676 28.106 28.738 0.074 0.000 1.039 252 Q HN 0.291 nan 8.270 nan 0.000 0.424 253 R N 0.152 120.745 120.500 0.154 0.000 2.113 253 R HA -0.168 4.172 4.340 0.001 0.000 0.231 253 R C 2.073 178.534 176.300 0.268 0.000 1.129 253 R CA 1.817 58.035 56.100 0.196 0.000 0.915 253 R CB -1.045 29.334 30.300 0.132 0.000 0.837 253 R HN 0.431 nan 8.270 nan 0.000 0.430 254 F N 1.352 121.319 119.950 0.029 0.000 2.021 254 F HA -0.343 4.184 4.527 0.001 0.000 0.297 254 F C 2.323 178.205 175.800 0.136 0.000 1.152 254 F CA 2.268 60.276 58.000 0.013 0.000 1.201 254 F CB -0.838 38.142 39.000 -0.032 0.000 0.951 254 F HN 0.157 nan 8.300 nan 0.000 0.504 255 A N -0.954 121.923 122.820 0.095 0.000 2.159 255 A HA -0.328 3.992 4.320 0.001 0.000 0.222 255 A C 1.965 179.578 177.584 0.048 0.000 1.163 255 A CA 2.082 54.102 52.037 -0.029 0.000 0.664 255 A CB -1.437 17.639 19.000 0.127 0.000 0.803 255 A HN 0.800 nan 8.150 nan 0.000 0.470 256 H N -0.969 118.126 119.070 0.042 0.000 2.253 256 H HA -0.113 4.443 4.556 0.001 0.000 0.299 256 H C 1.653 176.987 175.328 0.009 0.000 1.064 256 H CA 1.978 58.078 56.048 0.087 0.000 1.264 256 H CB -0.793 29.116 29.762 0.245 0.000 1.371 256 H HN 0.504 nan 8.280 nan 0.000 0.493 257 F N -0.163 119.656 119.950 -0.217 0.000 2.111 257 F HA -0.330 4.197 4.527 0.000 0.000 0.300 257 F C 2.866 178.453 175.800 -0.356 0.000 1.088 257 F CA 1.659 59.425 58.000 -0.390 0.000 1.243 257 F CB -0.673 38.085 39.000 -0.403 0.000 0.996 257 F HN 0.222 nan 8.300 nan 0.000 0.483 258 T N -0.522 113.878 114.554 -0.256 0.000 2.607 258 T HA -0.245 4.105 4.350 0.001 0.000 0.267 258 T C 1.809 176.427 174.700 -0.136 0.000 1.049 258 T CA 1.854 63.807 62.100 -0.245 0.000 1.162 258 T CB -0.307 68.338 68.868 -0.372 0.000 0.863 258 T HN 0.315 nan 8.240 nan 0.000 0.424 259 E N 0.227 120.368 120.200 -0.098 0.000 2.108 259 E HA -0.181 4.169 4.350 0.001 0.000 0.203 259 E C 2.264 178.803 176.600 -0.103 0.000 1.022 259 E CA 1.371 57.736 56.400 -0.058 0.000 0.823 259 E CB -0.320 29.390 29.700 0.017 0.000 0.744 259 E HN 0.443 nan 8.360 nan 0.000 0.456 260 L N 0.165 121.267 121.223 -0.200 0.000 1.976 260 L HA -0.202 4.138 4.340 0.001 0.000 0.209 260 L C 2.669 179.447 176.870 -0.154 0.000 1.071 260 L CA 1.120 55.821 54.840 -0.232 0.000 0.746 260 L CB -0.607 41.184 42.059 -0.446 0.000 0.890 260 L HN 0.159 nan 8.230 nan 0.000 0.432 261 A N 0.327 123.065 122.820 -0.136 0.000 1.958 261 A HA -0.236 4.085 4.320 0.001 0.000 0.221 261 A C 2.190 179.736 177.584 -0.063 0.000 1.178 261 A CA 1.771 53.771 52.037 -0.061 0.000 0.642 261 A CB -0.833 18.180 19.000 0.022 0.000 0.816 261 A HN 0.420 nan 8.150 nan 0.000 0.453 262 I N -0.417 120.110 120.570 -0.072 0.000 2.151 262 I HA -0.265 3.906 4.170 0.001 0.000 0.243 262 I C 2.367 178.448 176.117 -0.060 0.000 1.080 262 I CA 1.597 62.854 61.300 -0.071 0.000 1.339 262 I CB -0.868 37.098 38.000 -0.057 0.000 1.039 262 I HN 0.183 nan 8.210 nan 0.000 0.409 263 V N 0.872 120.756 119.914 -0.051 0.000 2.287 263 V HA -0.288 3.833 4.120 0.001 0.000 0.248 263 V C 2.597 178.662 176.094 -0.048 0.000 1.053 263 V CA 2.301 64.580 62.300 -0.034 0.000 1.027 263 V CB -0.721 31.095 31.823 -0.013 0.000 0.646 263 V HN 0.415 nan 8.190 nan 0.000 0.447 264 S N 0.013 115.675 115.700 -0.063 0.000 2.351 264 S HA -0.210 4.260 4.470 0.001 0.000 0.220 264 S C 2.036 176.595 174.600 -0.068 0.000 1.035 264 S CA 1.682 59.842 58.200 -0.066 0.000 1.031 264 S CB -0.558 62.606 63.200 -0.061 0.000 0.928 264 S HN 0.354 nan 8.310 nan 0.000 0.433 265 V N 1.882 121.747 119.914 -0.081 0.000 2.250 265 V HA -0.328 3.792 4.120 0.001 0.000 0.250 265 V C 2.586 178.630 176.094 -0.084 0.000 1.060 265 V CA 2.180 64.415 62.300 -0.107 0.000 1.030 265 V CB -1.011 30.712 31.823 -0.165 0.000 0.643 265 V HN 0.383 nan 8.190 nan 0.000 0.445 266 Q N -0.114 119.646 119.800 -0.067 0.000 1.991 266 Q HA -0.321 4.019 4.340 0.001 0.000 0.213 266 Q C 2.248 178.227 176.000 -0.035 0.000 1.022 266 Q CA 2.830 58.607 55.803 -0.044 0.000 0.877 266 Q CB -0.392 28.328 28.738 -0.031 0.000 0.970 266 Q HN 0.705 nan 8.270 nan 0.000 0.414 267 E N -0.476 119.704 120.200 -0.034 0.000 2.187 267 E HA -0.238 4.113 4.350 0.001 0.000 0.199 267 E C 1.925 178.516 176.600 -0.015 0.000 1.004 267 E CA 1.300 57.683 56.400 -0.028 0.000 0.813 267 E CB -0.247 29.422 29.700 -0.052 0.000 0.736 267 E HN 0.417 nan 8.360 nan 0.000 0.468 268 I N 0.347 120.894 120.570 -0.038 0.000 2.406 268 I HA -0.184 3.986 4.170 0.001 0.000 0.249 268 I C 2.403 178.493 176.117 -0.046 0.000 1.122 268 I CA 0.517 61.800 61.300 -0.028 0.000 1.431 268 I CB 0.023 37.988 38.000 -0.060 0.000 1.087 268 I HN 0.029 nan 8.210 nan 0.000 0.424 269 V N -2.452 117.419 119.914 -0.072 0.000 2.667 269 V HA -0.175 3.946 4.120 0.001 0.000 0.252 269 V C 1.913 177.954 176.094 -0.088 0.000 1.065 269 V CA 1.811 64.050 62.300 -0.102 0.000 1.083 269 V CB -0.748 31.043 31.823 -0.053 0.000 0.692 269 V HN 0.282 nan 8.190 nan 0.000 0.468 270 D N 0.066 120.447 120.400 -0.031 0.000 2.097 270 D HA -0.146 4.494 4.640 0.001 0.000 0.197 270 D C 1.774 178.081 176.300 0.012 0.000 0.984 270 D CA 1.678 55.676 54.000 -0.003 0.000 0.826 270 D CB -0.271 40.540 40.800 0.018 0.000 0.973 270 D HN 0.487 nan 8.370 nan 0.000 0.460 271 F N 0.915 120.784 119.950 -0.134 0.000 2.046 271 F HA -0.207 4.320 4.527 0.000 0.000 0.297 271 F C 2.232 177.888 175.800 -0.240 0.000 1.123 271 F CA 1.887 59.797 58.000 -0.150 0.000 1.199 271 F CB -0.364 38.546 39.000 -0.150 0.000 0.972 271 F HN 0.008 nan 8.300 nan 0.000 0.474 272 A N 0.281 122.851 122.820 -0.416 0.000 1.892 272 A HA -0.307 4.013 4.320 0.001 0.000 0.218 272 A C 2.129 179.274 177.584 -0.733 0.000 1.188 272 A CA 2.305 53.781 52.037 -0.936 0.000 0.631 272 A CB -0.912 17.148 19.000 -1.567 0.000 0.822 272 A HN 0.518 nan 8.150 nan 0.000 0.447 273 K N -1.108 119.067 120.400 -0.375 0.000 2.113 273 K HA -0.225 4.095 4.320 0.001 0.000 0.208 273 K C 2.235 178.825 176.600 -0.017 0.000 1.047 273 K CA 1.860 58.123 56.287 -0.039 0.000 0.928 273 K CB -0.151 32.356 32.500 0.011 0.000 0.716 273 K HN 0.555 nan 8.250 nan 0.000 0.446 274 Q N 0.344 120.074 119.800 -0.117 0.000 2.369 274 Q HA 0.054 4.395 4.340 0.001 0.000 0.206 274 Q C -0.311 175.639 176.000 -0.084 0.000 0.963 274 Q CA 0.320 56.073 55.803 -0.083 0.000 0.894 274 Q CB 0.185 28.856 28.738 -0.112 0.000 0.965 274 Q HN 0.212 nan 8.270 nan 0.000 0.475 275 L N 3.296 124.433 121.223 -0.144 0.000 2.477 275 L HA 0.134 4.475 4.340 0.001 0.000 0.272 275 L C -1.937 175.049 176.870 0.194 0.000 1.157 275 L CA -1.743 53.104 54.840 0.012 0.000 0.889 275 L CB 0.023 42.079 42.059 -0.004 0.000 1.158 275 L HN -0.008 nan 8.230 nan 0.000 0.473 276 P HA -0.084 nan 4.420 nan 0.000 0.251 276 P C 0.894 178.290 177.300 0.160 0.000 1.154 276 P CA 1.087 64.269 63.100 0.137 0.000 0.805 276 P CB 0.461 32.218 31.700 0.094 0.000 0.759 277 G N 3.023 111.916 108.800 0.155 0.000 2.316 277 G HA2 -0.322 3.638 3.960 0.001 0.000 0.203 277 G HA3 -0.322 3.638 3.960 0.001 0.000 0.203 277 G C 0.612 175.651 174.900 0.230 0.000 0.999 277 G CA 0.045 45.232 45.100 0.145 0.000 0.649 277 G HN 0.445 nan 8.290 nan 0.000 0.489 278 F N 1.651 121.722 119.950 0.202 0.000 2.113 278 F HA 0.277 4.804 4.527 0.000 0.000 0.297 278 F C 2.550 178.401 175.800 0.085 0.000 1.103 278 F CA 2.138 60.249 58.000 0.185 0.000 1.248 278 F CB -0.198 38.869 39.000 0.111 0.000 0.999 278 F HN 0.160 nan 8.300 nan 0.000 0.475 279 L N 0.062 121.388 121.223 0.172 0.000 2.131 279 L HA -0.239 4.101 4.340 0.001 0.000 0.210 279 L C 2.527 179.385 176.870 -0.020 0.000 1.092 279 L CA 1.437 56.310 54.840 0.054 0.000 0.759 279 L CB -1.035 41.077 42.059 0.088 0.000 0.903 279 L HN 0.295 nan 8.230 nan 0.000 0.435 280 Q N 1.044 120.847 119.800 0.005 0.000 1.954 280 Q HA -0.233 4.107 4.340 0.001 0.000 0.215 280 Q C 0.808 176.779 176.000 -0.049 0.000 1.026 280 Q CA 1.453 57.249 55.803 -0.011 0.000 0.881 280 Q CB -0.434 28.311 28.738 0.012 0.000 0.977 280 Q HN 0.359 nan 8.270 nan 0.000 0.416 281 L N 2.405 123.583 121.223 -0.077 0.000 2.667 281 L HA -0.124 4.216 4.340 0.001 0.000 0.296 281 L C 0.269 177.071 176.870 -0.114 0.000 1.252 281 L CA 0.046 54.825 54.840 -0.102 0.000 0.891 281 L CB -0.222 41.744 42.059 -0.155 0.000 1.141 281 L HN 0.300 nan 8.230 nan 0.000 0.501 282 S N 2.635 118.289 115.700 -0.076 0.000 3.545 282 S HA -0.129 4.342 4.470 0.001 0.000 0.421 282 S C 1.359 175.901 174.600 -0.096 0.000 1.160 282 S CA -0.083 58.077 58.200 -0.067 0.000 1.002 282 S CB 0.113 63.285 63.200 -0.046 0.000 0.703 282 S HN 0.754 nan 8.310 nan 0.000 0.505 283 R N 2.771 123.222 120.500 -0.082 0.000 2.293 283 R HA -0.114 4.226 4.340 0.001 0.000 0.219 283 R C 0.932 177.193 176.300 -0.065 0.000 1.091 283 R CA 1.487 57.533 56.100 -0.089 0.000 1.004 283 R CB -0.804 29.465 30.300 -0.051 0.000 0.865 283 R HN 0.745 nan 8.270 nan 0.000 0.469 284 E N 0.649 120.820 120.200 -0.048 0.000 2.208 284 E HA -0.085 4.265 4.350 0.001 0.000 0.193 284 E C 1.134 177.713 176.600 -0.035 0.000 0.988 284 E CA 1.136 57.518 56.400 -0.030 0.000 0.828 284 E CB 0.031 29.720 29.700 -0.018 0.000 0.763 284 E HN 0.343 nan 8.360 nan 0.000 0.478 285 D N 0.527 120.890 120.400 -0.061 0.000 2.075 285 D HA -0.183 4.457 4.640 0.001 0.000 0.196 285 D C 1.986 178.220 176.300 -0.109 0.000 0.985 285 D CA 1.253 55.212 54.000 -0.068 0.000 0.834 285 D CB -0.409 40.339 40.800 -0.086 0.000 0.987 285 D HN 0.325 nan 8.370 nan 0.000 0.452 286 Q N 0.247 119.894 119.800 -0.255 0.000 2.364 286 Q HA -0.115 4.225 4.340 0.001 0.000 0.209 286 Q C 2.180 178.183 176.000 0.006 0.000 0.977 286 Q CA 0.814 56.382 55.803 -0.393 0.000 0.885 286 Q CB -0.315 27.816 28.738 -1.013 0.000 0.941 286 Q HN 0.289 nan 8.270 nan 0.000 0.464 287 I N 1.715 122.277 120.570 -0.013 0.000 2.163 287 I HA -0.219 3.951 4.170 0.001 0.000 0.240 287 I C 2.533 178.672 176.117 0.035 0.000 1.081 287 I CA 1.348 62.664 61.300 0.027 0.000 1.353 287 I CB -0.330 37.674 38.000 0.006 0.000 1.054 287 I HN 0.312 nan 8.210 nan 0.000 0.407 288 A N 0.189 123.022 122.820 0.021 0.000 1.940 288 A HA -0.192 4.129 4.320 0.001 0.000 0.219 288 A C 2.259 179.873 177.584 0.051 0.000 1.176 288 A CA 1.613 53.669 52.037 0.033 0.000 0.631 288 A CB -0.889 18.126 19.000 0.026 0.000 0.814 288 A HN 0.450 nan 8.150 nan 0.000 0.446 289 L N -1.251 120.010 121.223 0.063 0.000 2.095 289 L HA -0.041 4.300 4.340 0.001 0.000 0.204 289 L C 2.463 179.374 176.870 0.069 0.000 1.080 289 L CA 0.647 55.531 54.840 0.074 0.000 0.759 289 L CB -0.412 41.709 42.059 0.103 0.000 0.914 289 L HN 0.337 nan 8.230 nan 0.000 0.439 290 L N -0.325 120.959 121.223 0.101 0.000 2.191 290 L HA -0.188 4.153 4.340 0.001 0.000 0.212 290 L C 2.669 179.535 176.870 -0.006 0.000 1.103 290 L CA 1.083 55.943 54.840 0.034 0.000 0.769 290 L CB -0.316 41.774 42.059 0.051 0.000 0.908 290 L HN 0.198 nan 8.230 nan 0.000 0.438 291 K N -0.885 119.522 120.400 0.013 0.000 2.167 291 K HA -0.093 4.228 4.320 0.001 0.000 0.203 291 K C 1.842 178.502 176.600 0.101 0.000 1.052 291 K CA 1.710 57.991 56.287 -0.010 0.000 0.956 291 K CB 0.107 32.623 32.500 0.028 0.000 0.735 291 K HN 0.313 nan 8.250 nan 0.000 0.451 292 T N -2.345 112.294 114.554 0.141 0.000 3.091 292 T HA 0.182 4.533 4.350 0.001 0.000 0.277 292 T C 1.283 176.088 174.700 0.176 0.000 0.996 292 T CA -0.059 62.181 62.100 0.233 0.000 0.897 292 T CB 0.398 69.373 68.868 0.179 0.000 1.109 292 T HN -0.134 nan 8.240 nan 0.000 0.534 293 S N 0.707 116.475 115.700 0.114 0.000 2.439 293 S HA 0.356 4.826 4.470 0.001 0.000 0.224 293 S C 2.474 177.133 174.600 0.099 0.000 1.029 293 S CA 0.589 58.831 58.200 0.069 0.000 0.946 293 S CB -0.327 62.878 63.200 0.007 0.000 0.797 293 S HN 0.717 nan 8.310 nan 0.000 0.504 294 A N 3.021 125.917 122.820 0.127 0.000 1.881 294 A HA -0.216 4.104 4.320 0.001 0.000 0.219 294 A C 1.996 179.711 177.584 0.219 0.000 1.215 294 A CA 2.150 54.260 52.037 0.122 0.000 0.648 294 A CB -0.972 17.998 19.000 -0.050 0.000 0.832 294 A HN 0.539 nan 8.150 nan 0.000 0.455 295 I N -0.976 119.824 120.570 0.382 0.000 2.394 295 I HA -0.134 4.037 4.170 0.001 0.000 0.251 295 I C 1.804 177.929 176.117 0.014 0.000 1.136 295 I CA 1.344 62.710 61.300 0.110 0.000 1.425 295 I CB -2.085 35.806 38.000 -0.180 0.000 1.079 295 I HN 0.431 nan 8.210 nan 0.000 0.425 296 E N 1.517 121.730 120.200 0.021 0.000 2.077 296 E HA -0.122 4.228 4.350 0.001 0.000 0.193 296 E C 2.398 178.995 176.600 -0.005 0.000 0.989 296 E CA 1.705 58.086 56.400 -0.031 0.000 0.800 296 E CB -0.091 29.601 29.700 -0.014 0.000 0.746 296 E HN 0.467 nan 8.360 nan 0.000 0.452 297 V N 1.983 121.904 119.914 0.012 0.000 2.453 297 V HA -0.248 3.872 4.120 0.001 0.000 0.247 297 V C 2.500 178.592 176.094 -0.002 0.000 1.048 297 V CA 1.851 64.150 62.300 -0.002 0.000 1.049 297 V CB -0.658 31.148 31.823 -0.029 0.000 0.672 297 V HN 0.403 nan 8.190 nan 0.000 0.457 298 M N -0.739 118.865 119.600 0.007 0.000 2.374 298 M HA -0.039 4.441 4.480 0.001 0.000 0.264 298 M C 1.946 178.252 176.300 0.010 0.000 1.067 298 M CA 1.899 57.200 55.300 0.002 0.000 1.103 298 M CB -0.430 32.181 32.600 0.018 0.000 1.402 298 M HN 0.240 nan 8.290 nan 0.000 0.444 299 L N 0.057 121.285 121.223 0.009 0.000 2.209 299 L HA -0.031 4.309 4.340 0.001 0.000 0.207 299 L C 2.224 179.188 176.870 0.158 0.000 1.094 299 L CA 0.218 55.066 54.840 0.013 0.000 0.790 299 L CB -0.304 41.670 42.059 -0.141 0.000 0.932 299 L HN 0.307 nan 8.230 nan 0.000 0.447 300 L N -0.566 120.755 121.223 0.163 0.000 2.109 300 L HA -0.127 4.213 4.340 0.001 0.000 0.207 300 L C 2.505 179.523 176.870 0.246 0.000 1.086 300 L CA 1.676 56.687 54.840 0.284 0.000 0.760 300 L CB -0.550 41.636 42.059 0.211 0.000 0.910 300 L HN 0.221 nan 8.230 nan 0.000 0.437 301 E N -1.319 118.923 120.200 0.070 0.000 2.158 301 E HA -0.100 4.251 4.350 0.001 0.000 0.191 301 E C 1.966 178.531 176.600 -0.057 0.000 0.982 301 E CA 1.341 57.703 56.400 -0.063 0.000 0.823 301 E CB -0.133 29.502 29.700 -0.108 0.000 0.766 301 E HN 0.450 nan 8.360 nan 0.000 0.468 302 T N 1.176 115.724 114.554 -0.009 0.000 2.788 302 T HA -0.169 4.181 4.350 0.001 0.000 0.268 302 T C 2.051 176.734 174.700 -0.028 0.000 1.044 302 T CA 1.590 63.676 62.100 -0.023 0.000 1.139 302 T CB -0.221 68.632 68.868 -0.026 0.000 0.867 302 T HN 0.170 nan 8.240 nan 0.000 0.454 303 S N 0.860 116.567 115.700 0.012 0.000 2.359 303 S HA -0.066 4.404 4.470 0.001 0.000 0.224 303 S C 1.404 176.021 174.600 0.028 0.000 1.035 303 S CA 0.648 58.836 58.200 -0.020 0.000 1.018 303 S CB -0.127 63.078 63.200 0.009 0.000 0.876 303 S HN 0.384 nan 8.310 nan 0.000 0.448 304 R N -0.038 120.419 120.500 -0.071 0.000 3.141 304 R HA 0.283 4.623 4.340 0.001 0.000 0.244 304 R C 0.405 176.642 176.300 -0.105 0.000 1.161 304 R CA 0.025 55.967 56.100 -0.264 0.000 1.091 304 R CB 0.002 29.848 30.300 -0.756 0.000 0.957 304 R HN 0.299 nan 8.270 nan 0.000 0.512 305 R N -1.363 119.067 120.500 -0.117 0.000 3.502 305 R HA -0.262 4.078 4.340 0.001 0.000 0.266 305 R C -1.354 174.966 176.300 0.033 0.000 1.077 305 R CA 1.176 57.242 56.100 -0.057 0.000 0.718 305 R CB -1.816 28.440 30.300 -0.073 0.000 1.120 305 R HN 0.427 nan 8.270 nan 0.000 0.457 306 Y N 0.080 120.329 120.300 -0.085 0.000 2.457 306 Y HA 0.510 5.060 4.550 0.001 0.000 0.343 306 Y C -1.164 174.712 175.900 -0.041 0.000 0.994 306 Y CA -1.932 56.127 58.100 -0.067 0.000 1.031 306 Y CB 1.548 39.955 38.460 -0.089 0.000 1.246 306 Y HN 0.057 nan 8.280 nan 0.000 0.449 307 N N 7.655 125.898 118.700 -0.761 0.000 2.518 307 N HA 0.400 5.141 4.740 0.001 0.000 0.254 307 N C -2.594 172.487 175.510 -0.714 0.000 0.979 307 N CA -2.665 50.066 53.050 -0.531 0.000 0.930 307 N CB 2.069 40.374 38.487 -0.302 0.000 1.152 307 N HN 0.411 nan 8.380 nan 0.000 0.505 308 P HA 0.058 nan 4.420 nan 0.000 0.228 308 P C 0.851 178.075 177.300 -0.127 0.000 1.151 308 P CA 0.817 63.782 63.100 -0.225 0.000 0.770 308 P CB 0.306 31.996 31.700 -0.018 0.000 0.786 309 G N -1.493 107.224 108.800 -0.139 0.000 2.651 309 G HA2 -0.069 3.891 3.960 0.001 0.000 0.207 309 G HA3 -0.069 3.891 3.960 0.001 0.000 0.207 309 G C 1.444 176.294 174.900 -0.084 0.000 1.131 309 G CA 0.090 45.143 45.100 -0.079 0.000 0.816 309 G HN 0.104 nan 8.290 nan 0.000 0.534 310 S N 1.066 116.690 115.700 -0.126 0.000 2.547 310 S HA 0.024 4.494 4.470 0.001 0.000 0.235 310 S C 0.957 175.505 174.600 -0.086 0.000 0.980 310 S CA 0.381 58.514 58.200 -0.111 0.000 0.941 310 S CB -0.230 62.883 63.200 -0.145 0.000 0.763 310 S HN 0.499 nan 8.310 nan 0.000 0.532 311 E N 1.586 121.736 120.200 -0.083 0.000 2.237 311 E HA -0.213 4.137 4.350 0.001 0.000 0.223 311 E C 0.223 176.895 176.600 0.120 0.000 1.349 311 E CA 0.838 57.243 56.400 0.008 0.000 0.715 311 E CB -1.802 27.921 29.700 0.038 0.000 1.143 311 E HN 0.668 nan 8.360 nan 0.000 0.364 312 S N -0.916 114.770 115.700 -0.022 0.000 2.740 312 S HA 0.812 5.282 4.470 0.001 0.000 0.300 312 S C -0.374 174.263 174.600 0.062 0.000 1.147 312 S CA -0.992 57.306 58.200 0.163 0.000 0.871 312 S CB 2.395 65.602 63.200 0.013 0.000 1.173 312 S HN 0.120 nan 8.310 nan 0.000 0.510 313 I N 1.051 121.727 120.570 0.177 0.000 2.533 313 I HA 0.448 4.618 4.170 0.001 0.000 0.290 313 I C -0.104 176.084 176.117 0.118 0.000 1.056 313 I CA -0.168 61.214 61.300 0.136 0.000 1.057 313 I CB 2.613 40.710 38.000 0.161 0.000 1.240 313 I HN 0.753 nan 8.210 nan 0.000 0.423 319 F N 1.652 121.552 119.950 -0.084 0.000 2.541 319 F HA 0.659 5.186 4.527 0.001 0.000 0.331 319 F C 0.504 176.161 175.800 -0.239 0.000 1.057 319 F CA -0.760 57.155 58.000 -0.143 0.000 0.975 319 F CB 1.646 40.562 39.000 -0.139 0.000 1.246 319 F HN -0.143 nan 8.300 nan 0.000 0.484 320 S N 1.108 116.131 115.700 -1.128 0.000 2.697 320 S HA 0.675 5.145 4.470 0.001 0.000 0.289 320 S C -1.826 172.184 174.600 -0.984 0.000 1.149 320 S CA -0.567 57.116 58.200 -0.862 0.000 0.850 320 S CB 1.813 64.627 63.200 -0.643 0.000 1.151 320 S HN 0.476 nan 8.310 nan 0.000 0.491 321 Y N 0.742 121.038 120.300 -0.007 0.000 2.445 321 Y HA 0.417 4.967 4.550 0.001 0.000 0.332 321 Y C 0.649 176.819 175.900 0.451 0.000 1.037 321 Y CA -0.728 57.564 58.100 0.319 0.000 1.296 321 Y CB 1.091 39.845 38.460 0.490 0.000 1.099 321 Y HN 0.730 nan 8.280 nan 0.000 0.496 322 N N 1.903 120.835 118.700 0.387 0.000 2.260 322 N HA 0.055 4.795 4.740 0.001 0.000 0.230 322 N C 1.042 176.622 175.510 0.117 0.000 1.323 322 N CA -0.141 53.026 53.050 0.194 0.000 0.897 322 N CB 0.787 39.338 38.487 0.105 0.000 1.146 322 N HN 0.669 nan 8.380 nan 0.000 0.460 323 R N 1.157 121.428 120.500 -0.382 0.000 2.073 323 R HA -0.132 4.208 4.340 0.001 0.000 0.234 323 R C 1.591 177.916 176.300 0.043 0.000 1.134 323 R CA 1.281 57.175 56.100 -0.344 0.000 0.952 323 R CB -0.529 29.531 30.300 -0.400 0.000 0.850 323 R HN 0.664 nan 8.270 nan 0.000 0.433 324 E N 1.447 121.669 120.200 0.037 0.000 2.110 324 E HA -0.174 4.176 4.350 0.001 0.000 0.193 324 E C 1.461 178.159 176.600 0.164 0.000 0.988 324 E CA 0.992 57.441 56.400 0.082 0.000 0.804 324 E CB -0.326 29.409 29.700 0.058 0.000 0.745 324 E HN 0.345 nan 8.360 nan 0.000 0.458 325 D N 0.791 121.347 120.400 0.261 0.000 2.103 325 D HA -0.153 4.487 4.640 0.001 0.000 0.190 325 D C 1.883 178.365 176.300 0.302 0.000 0.997 325 D CA 0.918 55.143 54.000 0.376 0.000 0.833 325 D CB -0.610 40.560 40.800 0.616 0.000 0.961 325 D HN 0.104 nan 8.370 nan 0.000 0.447 326 F N 1.491 121.565 119.950 0.207 0.000 2.065 326 F HA -0.185 4.342 4.527 0.001 0.000 0.298 326 F C 2.510 178.295 175.800 -0.024 0.000 1.112 326 F CA 1.288 59.342 58.000 0.090 0.000 1.212 326 F CB -0.879 38.327 39.000 0.343 0.000 0.975 326 F HN -0.072 nan 8.300 nan 0.000 0.476 327 A N -1.025 121.939 122.820 0.240 0.000 2.234 327 A HA -0.206 4.115 4.320 0.001 0.000 0.216 327 A C 2.110 179.727 177.584 0.056 0.000 1.167 327 A CA 1.628 53.738 52.037 0.121 0.000 0.698 327 A CB -0.667 18.395 19.000 0.104 0.000 0.779 327 A HN 0.440 nan 8.150 nan 0.000 0.475 328 K N -0.600 119.821 120.400 0.037 0.000 2.168 328 K HA 0.306 4.626 4.320 0.001 0.000 0.201 328 K C 1.353 177.944 176.600 -0.015 0.000 1.049 328 K CA 0.456 56.761 56.287 0.030 0.000 0.974 328 K CB -0.121 32.426 32.500 0.079 0.000 0.792 328 K HN 0.442 nan 8.250 nan 0.000 0.463 329 A N 0.435 123.185 122.820 -0.115 0.000 2.339 329 A HA 0.141 4.461 4.320 0.001 0.000 0.272 329 A C 1.407 178.962 177.584 -0.048 0.000 1.182 329 A CA 0.682 52.664 52.037 -0.091 0.000 0.819 329 A CB -0.534 18.280 19.000 -0.310 0.000 1.115 329 A HN 0.404 nan 8.150 nan 0.000 0.512 330 G N -1.475 107.307 108.800 -0.030 0.000 2.679 330 G HA2 0.047 4.008 3.960 0.001 0.000 0.212 330 G HA3 0.047 4.008 3.960 0.001 0.000 0.212 330 G C 1.070 175.938 174.900 -0.054 0.000 1.137 330 G CA 0.801 45.838 45.100 -0.105 0.000 0.787 330 G HN 0.554 nan 8.290 nan 0.000 0.534 331 L N -0.640 120.585 121.223 0.003 0.000 2.127 331 L HA -0.124 4.216 4.340 0.001 0.000 0.211 331 L C 1.974 178.914 176.870 0.117 0.000 1.089 331 L CA 0.736 55.621 54.840 0.076 0.000 0.757 331 L CB -0.782 41.380 42.059 0.173 0.000 0.899 331 L HN 0.260 nan 8.230 nan 0.000 0.434 332 Q N 0.476 120.332 119.800 0.094 0.000 2.156 332 Q HA -0.234 4.107 4.340 0.001 0.000 0.292 332 Q C -0.169 175.878 176.000 0.078 0.000 1.057 332 Q CA 0.807 56.654 55.803 0.073 0.000 0.965 332 Q CB -1.134 27.620 28.738 0.027 0.000 1.351 332 Q HN 0.577 nan 8.270 nan 0.000 0.559 333 V N -3.229 116.760 119.914 0.124 0.000 3.119 333 V HA 0.368 4.488 4.120 0.001 0.000 0.309 333 V C -0.189 176.003 176.094 0.164 0.000 1.304 333 V CA -1.025 61.346 62.300 0.119 0.000 1.057 333 V CB 1.608 33.492 31.823 0.101 0.000 1.150 333 V HN -0.113 nan 8.190 nan 0.000 0.474 334 E N 0.444 120.726 120.200 0.137 0.000 2.360 334 E HA 0.343 4.693 4.350 0.001 0.000 0.253 334 E C 0.081 176.791 176.600 0.184 0.000 1.189 334 E CA -0.282 56.200 56.400 0.138 0.000 1.252 334 E CB 0.223 29.967 29.700 0.075 0.000 1.408 334 E HN 0.600 nan 8.360 nan 0.000 0.464 335 F N 1.193 121.191 119.950 0.080 0.000 2.128 335 F HA -0.018 4.509 4.527 0.001 0.000 0.295 335 F C 1.386 177.271 175.800 0.141 0.000 1.100 335 F CA 1.169 59.229 58.000 0.101 0.000 1.260 335 F CB 0.077 39.155 39.000 0.129 0.000 1.009 335 F HN 0.253 nan 8.300 nan 0.000 0.476 336 I N 0.694 121.429 120.570 0.275 0.000 2.151 336 I HA -0.411 3.759 4.170 0.001 0.000 0.243 336 I C 2.046 178.206 176.117 0.071 0.000 1.080 336 I CA 2.185 63.602 61.300 0.195 0.000 1.339 336 I CB -0.840 37.316 38.000 0.260 0.000 1.039 336 I HN 0.252 nan 8.210 nan 0.000 0.409 337 N N 0.087 118.816 118.700 0.048 0.000 2.084 337 N HA -0.130 4.610 4.740 0.001 0.000 0.190 337 N C -0.900 174.614 175.510 0.006 0.000 1.030 337 N CA 1.138 54.206 53.050 0.030 0.000 0.849 337 N CB -0.840 37.657 38.487 0.017 0.000 1.012 337 N HN 0.188 nan 8.380 nan 0.000 0.423 338 P HA -0.200 nan 4.420 nan 0.000 0.212 338 P C 1.186 178.396 177.300 -0.150 0.000 1.174 338 P CA 1.143 64.183 63.100 -0.101 0.000 0.934 338 P CB -0.097 31.519 31.700 -0.140 0.000 0.791 339 I N -2.208 118.171 120.570 -0.319 0.000 2.182 339 I HA -0.267 3.903 4.170 0.001 0.000 0.248 339 I C 2.365 178.311 176.117 -0.285 0.000 1.073 339 I CA 1.644 62.723 61.300 -0.368 0.000 1.335 339 I CB -2.016 35.683 38.000 -0.502 0.000 1.031 339 I HN -0.058 nan 8.210 nan 0.000 0.420 340 F N 0.872 120.675 119.950 -0.245 0.000 2.270 340 F HA -0.053 4.474 4.527 0.000 0.000 0.295 340 F C 2.549 178.242 175.800 -0.179 0.000 1.087 340 F CA 0.924 58.801 58.000 -0.205 0.000 1.365 340 F CB -0.363 38.540 39.000 -0.162 0.000 1.056 340 F HN 0.116 nan 8.300 nan 0.000 0.506 341 E N -0.385 119.848 120.200 0.054 0.000 2.085 341 E HA -0.270 4.080 4.350 0.001 0.000 0.194 341 E C 1.991 178.564 176.600 -0.046 0.000 0.994 341 E CA 1.521 57.922 56.400 0.001 0.000 0.801 341 E CB -0.418 29.291 29.700 0.014 0.000 0.743 341 E HN 0.370 nan 8.360 nan 0.000 0.453 342 F N 1.628 121.462 119.950 -0.194 0.000 2.134 342 F HA -0.204 4.323 4.527 0.000 0.000 0.299 342 F C 2.269 177.893 175.800 -0.294 0.000 1.097 342 F CA 1.513 59.386 58.000 -0.212 0.000 1.264 342 F CB -0.197 38.677 39.000 -0.211 0.000 1.001 342 F HN -0.133 nan 8.300 nan 0.000 0.479 343 S N 0.939 116.407 115.700 -0.387 0.000 2.355 343 S HA -0.229 4.241 4.470 0.001 0.000 0.222 343 S C 2.047 176.058 174.600 -0.981 0.000 1.031 343 S CA 1.313 59.062 58.200 -0.752 0.000 0.993 343 S CB -0.638 62.021 63.200 -0.902 0.000 0.859 343 S HN 0.541 nan 8.310 nan 0.000 0.453 344 R N 2.040 122.030 120.500 -0.850 0.000 2.127 344 R HA -0.067 4.273 4.340 0.001 0.000 0.238 344 R C 2.198 178.335 176.300 -0.270 0.000 1.134 344 R CA 1.435 57.271 56.100 -0.439 0.000 0.975 344 R CB -0.584 29.671 30.300 -0.074 0.000 0.865 344 R HN 0.350 nan 8.270 nan 0.000 0.447 345 A N 1.190 123.830 122.820 -0.300 0.000 1.898 345 A HA -0.065 4.256 4.320 0.001 0.000 0.216 345 A C 2.217 179.621 177.584 -0.301 0.000 1.181 345 A CA 1.361 53.247 52.037 -0.252 0.000 0.620 345 A CB -0.259 18.608 19.000 -0.221 0.000 0.819 345 A HN 0.332 nan 8.150 nan 0.000 0.442 346 M N -0.252 119.063 119.600 -0.476 0.000 2.349 346 M HA -0.053 4.428 4.480 0.001 0.000 0.266 346 M C 1.953 178.142 176.300 -0.185 0.000 1.076 346 M CA 0.884 55.935 55.300 -0.416 0.000 1.126 346 M CB -1.367 30.864 32.600 -0.616 0.000 1.392 346 M HN 0.629 nan 8.290 nan 0.000 0.440 347 N N 0.951 119.556 118.700 -0.158 0.000 2.120 347 N HA -0.185 4.555 4.740 0.001 0.000 0.188 347 N C 1.458 176.983 175.510 0.024 0.000 1.024 347 N CA 1.245 54.302 53.050 0.011 0.000 0.852 347 N CB 0.092 38.662 38.487 0.137 0.000 1.003 347 N HN 0.456 nan 8.380 nan 0.000 0.424 348 E N 0.559 120.747 120.200 -0.020 0.000 2.153 348 E HA -0.123 4.227 4.350 0.001 0.000 0.194 348 E C 2.188 178.785 176.600 -0.004 0.000 0.988 348 E CA 0.499 56.897 56.400 -0.005 0.000 0.811 348 E CB -0.008 29.677 29.700 -0.025 0.000 0.746 348 E HN 0.394 nan 8.360 nan 0.000 0.466 349 L N 0.330 121.531 121.223 -0.037 0.000 2.081 349 L HA -0.253 4.088 4.340 0.001 0.000 0.212 349 L C 0.991 177.880 176.870 0.031 0.000 1.080 349 L CA 1.242 56.063 54.840 -0.031 0.000 0.754 349 L CB -0.304 41.697 42.059 -0.098 0.000 0.893 349 L HN 0.245 nan 8.230 nan 0.000 0.433 350 Q N -0.534 119.298 119.800 0.053 0.000 2.502 350 Q HA -0.194 4.147 4.340 0.001 0.000 0.273 350 Q C -0.164 175.917 176.000 0.135 0.000 1.127 350 Q CA 0.030 55.890 55.803 0.095 0.000 0.952 350 Q CB -1.919 26.870 28.738 0.086 0.000 1.333 350 Q HN 0.449 nan 8.270 nan 0.000 0.494 351 L N 1.009 122.304 121.223 0.120 0.000 2.498 351 L HA -0.012 4.328 4.340 0.001 0.000 0.293 351 L C 1.148 178.159 176.870 0.236 0.000 1.271 351 L CA 0.548 55.475 54.840 0.145 0.000 0.831 351 L CB -0.123 41.926 42.059 -0.016 0.000 1.091 351 L HN 0.323 nan 8.230 nan 0.000 0.535 352 N N -0.958 117.877 118.700 0.224 0.000 3.002 352 N HA 0.145 4.886 4.740 0.001 0.000 0.331 352 N C 0.111 175.729 175.510 0.181 0.000 1.384 352 N CA -0.702 52.454 53.050 0.177 0.000 0.780 352 N CB 0.414 38.978 38.487 0.128 0.000 1.492 352 N HN 0.421 nan 8.380 nan 0.000 0.608 353 D N -0.195 120.255 120.400 0.083 0.000 2.228 353 D HA -0.097 4.544 4.640 0.001 0.000 0.203 353 D C 1.461 177.790 176.300 0.048 0.000 0.988 353 D CA 1.744 55.772 54.000 0.048 0.000 0.864 353 D CB -0.324 40.480 40.800 0.007 0.000 0.928 353 D HN 0.664 nan 8.370 nan 0.000 0.469 354 A N 0.732 123.545 122.820 -0.013 0.000 1.878 354 A HA -0.087 4.233 4.320 0.001 0.000 0.213 354 A C 2.111 179.593 177.584 -0.169 0.000 1.192 354 A CA 0.898 52.845 52.037 -0.149 0.000 0.619 354 A CB -0.313 18.427 19.000 -0.434 0.000 0.837 354 A HN 0.091 nan 8.150 nan 0.000 0.446 355 E N -0.989 119.127 120.200 -0.141 0.000 2.106 355 E HA -0.111 4.239 4.350 0.001 0.000 0.192 355 E C 1.588 178.138 176.600 -0.084 0.000 0.984 355 E CA 1.116 57.441 56.400 -0.124 0.000 0.806 355 E CB -0.274 29.391 29.700 -0.058 0.000 0.750 355 E HN 0.614 nan 8.360 nan 0.000 0.458 356 F N 0.922 120.831 119.950 -0.068 0.000 2.069 356 F HA -0.227 4.300 4.527 0.001 0.000 0.298 356 F C 2.370 178.123 175.800 -0.078 0.000 1.113 356 F CA 1.433 59.391 58.000 -0.071 0.000 1.214 356 F CB -0.450 38.499 39.000 -0.085 0.000 0.978 356 F HN 0.022 nan 8.300 nan 0.000 0.474 357 A N -0.244 122.658 122.820 0.138 0.000 1.930 357 A HA -0.131 4.190 4.320 0.001 0.000 0.217 357 A C 2.264 179.933 177.584 0.141 0.000 1.175 357 A CA 1.224 53.316 52.037 0.091 0.000 0.627 357 A CB -1.052 18.027 19.000 0.133 0.000 0.815 357 A HN 0.402 nan 8.150 nan 0.000 0.443 358 L N -1.141 120.138 121.223 0.093 0.000 2.042 358 L HA -0.204 4.136 4.340 0.001 0.000 0.210 358 L C 2.609 179.536 176.870 0.094 0.000 1.076 358 L CA 1.697 56.609 54.840 0.120 0.000 0.749 358 L CB -0.345 41.752 42.059 0.062 0.000 0.893 358 L HN 0.553 nan 8.230 nan 0.000 0.432 359 L N -0.345 120.895 121.223 0.028 0.000 2.095 359 L HA -0.105 4.236 4.340 0.001 0.000 0.204 359 L C 2.278 179.156 176.870 0.014 0.000 1.080 359 L CA 1.387 56.219 54.840 -0.013 0.000 0.759 359 L CB -0.222 41.759 42.059 -0.131 0.000 0.914 359 L HN 0.055 nan 8.230 nan 0.000 0.439 360 I N 0.396 120.982 120.570 0.027 0.000 2.145 360 I HA -0.375 3.796 4.170 0.001 0.000 0.244 360 I C 2.679 178.856 176.117 0.101 0.000 1.075 360 I CA 1.550 62.874 61.300 0.040 0.000 1.332 360 I CB -0.888 37.076 38.000 -0.060 0.000 1.033 360 I HN 0.392 nan 8.210 nan 0.000 0.410 361 A N 0.693 123.596 122.820 0.139 0.000 1.940 361 A HA -0.188 4.132 4.320 0.001 0.000 0.219 361 A C 2.282 179.890 177.584 0.039 0.000 1.176 361 A CA 1.651 53.663 52.037 -0.042 0.000 0.631 361 A CB -0.840 17.883 19.000 -0.461 0.000 0.814 361 A HN 0.381 nan 8.150 nan 0.000 0.446 362 I N -0.848 119.777 120.570 0.091 0.000 2.076 362 I HA -0.270 3.900 4.170 0.001 0.000 0.237 362 I C 2.798 178.989 176.117 0.124 0.000 1.059 362 I CA 1.717 63.117 61.300 0.167 0.000 1.317 362 I CB -0.424 37.653 38.000 0.129 0.000 1.037 362 I HN 0.384 nan 8.210 nan 0.000 0.398 363 S N 0.735 116.472 115.700 0.062 0.000 2.409 363 S HA -0.249 4.221 4.470 0.001 0.000 0.237 363 S C 1.998 176.603 174.600 0.009 0.000 1.060 363 S CA 1.860 60.080 58.200 0.034 0.000 1.052 363 S CB -0.495 62.715 63.200 0.016 0.000 0.871 363 S HN 0.346 nan 8.310 nan 0.000 0.465 364 I N -0.532 120.004 120.570 -0.056 0.000 2.286 364 I HA -0.067 4.103 4.170 0.001 0.000 0.245 364 I C 0.698 176.682 176.117 -0.221 0.000 1.104 364 I CA 0.997 62.176 61.300 -0.201 0.000 1.397 364 I CB -0.652 37.096 38.000 -0.420 0.000 1.072 364 I HN 0.242 nan 8.210 nan 0.000 0.417 365 F N 2.321 122.313 119.950 0.071 0.000 2.783 365 F HA 0.112 4.639 4.527 0.001 0.000 0.338 365 F C 0.782 176.634 175.800 0.087 0.000 1.178 365 F CA -0.240 57.820 58.000 0.099 0.000 1.343 365 F CB -0.826 38.246 39.000 0.120 0.000 1.496 365 F HN -0.132 nan 8.300 nan 0.000 0.583 366 S N 0.702 116.508 115.700 0.177 0.000 2.405 366 S HA 0.374 4.844 4.470 0.001 0.000 0.291 366 S C 1.486 176.157 174.600 0.118 0.000 1.137 366 S CA -0.220 58.058 58.200 0.130 0.000 1.061 366 S CB 1.255 64.505 63.200 0.084 0.000 1.001 366 S HN 0.552 nan 8.310 nan 0.000 0.507 367 A N 3.347 126.239 122.820 0.121 0.000 1.915 367 A HA -0.237 4.083 4.320 0.001 0.000 0.220 367 A C 1.893 179.520 177.584 0.072 0.000 1.198 367 A CA 2.004 54.099 52.037 0.096 0.000 0.647 367 A CB -0.567 18.482 19.000 0.081 0.000 0.825 367 A HN 0.863 nan 8.150 nan 0.000 0.456 368 D N -0.682 119.756 120.400 0.064 0.000 2.338 368 D HA -0.042 4.598 4.640 0.001 0.000 0.239 368 D C 0.141 176.470 176.300 0.048 0.000 1.095 368 D CA -0.189 53.841 54.000 0.049 0.000 0.888 368 D CB -0.302 40.522 40.800 0.041 0.000 0.899 368 D HN 0.174 nan 8.370 nan 0.000 0.525 369 R N 1.382 121.915 120.500 0.055 0.000 2.811 369 R HA 0.219 4.559 4.340 0.001 0.000 0.265 369 R C -2.078 174.250 176.300 0.047 0.000 1.026 369 R CA -1.548 54.585 56.100 0.054 0.000 1.142 369 R CB -1.172 29.164 30.300 0.060 0.000 1.027 369 R HN 0.121 nan 8.270 nan 0.000 0.465 370 P HA -0.009 nan 4.420 nan 0.000 0.268 370 P C -0.836 176.487 177.300 0.038 0.000 1.208 370 P CA -0.169 62.956 63.100 0.042 0.000 0.777 370 P CB 0.173 31.902 31.700 0.048 0.000 0.875 371 N N -0.358 118.360 118.700 0.031 0.000 2.694 371 N HA -0.036 4.705 4.740 0.001 0.000 0.309 371 N C -0.981 174.542 175.510 0.023 0.000 1.226 371 N CA 0.692 53.757 53.050 0.024 0.000 0.696 371 N CB -1.196 37.304 38.487 0.021 0.000 1.035 371 N HN 0.117 nan 8.380 nan 0.000 0.542 372 V N -0.359 119.568 119.914 0.021 0.000 2.614 372 V HA 0.208 4.329 4.120 0.001 0.000 0.281 372 V C 1.004 177.107 176.094 0.016 0.000 1.031 372 V CA -0.963 61.349 62.300 0.020 0.000 0.899 372 V CB 1.183 33.025 31.823 0.032 0.000 1.037 372 V HN 0.681 nan 8.190 nan 0.000 0.456 373 Q N 2.574 122.378 119.800 0.007 0.000 1.935 373 Q HA -0.230 4.110 4.340 0.001 0.000 0.212 373 Q C 1.157 177.162 176.000 0.009 0.000 1.008 373 Q CA 2.562 58.368 55.803 0.005 0.000 0.868 373 Q CB -0.032 28.704 28.738 -0.003 0.000 0.946 373 Q HN 0.813 nan 8.270 nan 0.000 0.418 374 D N -0.072 120.333 120.400 0.008 0.000 2.801 374 D HA 0.008 4.648 4.640 0.001 0.000 0.232 374 D C 0.448 176.764 176.300 0.028 0.000 1.128 374 D CA 0.129 54.137 54.000 0.013 0.000 1.003 374 D CB -0.036 40.768 40.800 0.007 0.000 1.110 374 D HN 0.390 nan 8.370 nan 0.000 0.477 375 Q N -0.071 119.747 119.800 0.029 0.000 2.152 375 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 375 Q C 1.559 177.582 176.000 0.039 0.000 0.985 375 Q CA 1.095 56.922 55.803 0.039 0.000 0.863 375 Q CB 0.228 28.986 28.738 0.032 0.000 0.904 375 Q HN 0.404 nan 8.270 nan 0.000 0.422 376 L N 0.146 121.383 121.223 0.023 0.000 2.156 376 L HA -0.157 4.183 4.340 0.001 0.000 0.208 376 L C 2.383 179.262 176.870 0.014 0.000 1.095 376 L CA 1.146 55.995 54.840 0.014 0.000 0.770 376 L CB -0.470 41.589 42.059 -0.000 0.000 0.914 376 L HN 0.075 nan 8.230 nan 0.000 0.439 377 Q N -0.284 119.527 119.800 0.019 0.000 2.124 377 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 377 Q C 2.428 178.453 176.000 0.042 0.000 0.977 377 Q CA 1.377 57.190 55.803 0.017 0.000 0.850 377 Q CB -0.332 28.417 28.738 0.018 0.000 0.901 377 Q HN 0.361 nan 8.270 nan 0.000 0.429 378 V N 0.871 120.840 119.914 0.091 0.000 2.255 378 V HA -0.210 3.910 4.120 0.001 0.000 0.243 378 V C 2.240 178.424 176.094 0.149 0.000 1.038 378 V CA 1.939 64.348 62.300 0.181 0.000 1.008 378 V CB -0.648 31.302 31.823 0.211 0.000 0.645 378 V HN 0.489 nan 8.190 nan 0.000 0.449 379 E N 0.000 120.267 120.200 0.112 0.000 2.448 379 E HA -0.274 4.077 4.350 0.001 0.000 0.203 379 E C 2.176 178.828 176.600 0.086 0.000 1.046 379 E CA 1.295 57.758 56.400 0.105 0.000 0.871 379 E CB 0.008 29.755 29.700 0.078 0.000 0.790 379 E HN 0.506 nan 8.360 nan 0.000 0.545 380 R N -0.437 120.087 120.500 0.040 0.000 2.087 380 R HA 0.130 4.471 4.340 0.001 0.000 0.213 380 R C 2.344 178.628 176.300 -0.027 0.000 1.137 380 R CA 0.406 56.500 56.100 -0.010 0.000 1.022 380 R CB 0.016 30.292 30.300 -0.040 0.000 0.920 380 R HN 0.182 nan 8.270 nan 0.000 0.451 381 L N 1.222 122.377 121.223 -0.114 0.000 2.265 381 L HA -0.135 4.205 4.340 0.001 0.000 0.215 381 L C 2.561 179.333 176.870 -0.164 0.000 1.117 381 L CA 1.121 55.792 54.840 -0.282 0.000 0.782 381 L CB -0.419 41.227 42.059 -0.688 0.000 0.914 381 L HN 0.326 nan 8.230 nan 0.000 0.441 382 Q N 0.364 120.172 119.800 0.013 0.000 2.002 382 Q HA -0.313 4.027 4.340 0.001 0.000 0.204 382 Q C 2.250 178.395 176.000 0.243 0.000 0.988 382 Q CA 2.229 58.166 55.803 0.223 0.000 0.843 382 Q CB -0.287 28.593 28.738 0.238 0.000 0.908 382 Q HN 0.602 nan 8.270 nan 0.000 0.420 383 H N -0.697 118.412 119.070 0.066 0.000 2.387 383 H HA -0.111 4.445 4.556 0.000 0.000 0.299 383 H C 1.860 177.196 175.328 0.013 0.000 1.099 383 H CA 2.042 58.120 56.048 0.049 0.000 1.315 383 H CB -0.203 29.569 29.762 0.017 0.000 1.380 383 H HN 0.317 nan 8.280 nan 0.000 0.513 384 T N -0.225 114.362 114.554 0.056 0.000 2.607 384 T HA -0.224 4.126 4.350 0.001 0.000 0.267 384 T C 1.419 175.975 174.700 -0.240 0.000 1.049 384 T CA 1.989 63.989 62.100 -0.167 0.000 1.162 384 T CB -0.501 68.140 68.868 -0.378 0.000 0.863 384 T HN 0.452 nan 8.240 nan 0.000 0.424 385 Y N 0.693 121.005 120.300 0.020 0.000 2.181 385 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 385 Y C 2.561 178.510 175.900 0.083 0.000 1.146 385 Y CA 0.427 58.565 58.100 0.063 0.000 1.164 385 Y CB -0.903 37.621 38.460 0.106 0.000 0.982 385 Y HN 0.017 nan 8.280 nan 0.000 0.515 386 V N 0.192 120.225 119.914 0.199 0.000 2.332 386 V HA -0.248 3.873 4.120 0.001 0.000 0.248 386 V C 2.095 178.287 176.094 0.163 0.000 1.055 386 V CA 2.032 64.454 62.300 0.202 0.000 1.038 386 V CB -0.382 31.521 31.823 0.133 0.000 0.651 386 V HN 0.415 nan 8.190 nan 0.000 0.450 387 E N -0.047 120.114 120.200 -0.064 0.000 2.230 387 E HA 0.005 4.355 4.350 0.001 0.000 0.192 387 E C 2.335 178.915 176.600 -0.033 0.000 0.987 387 E CA 1.118 57.439 56.400 -0.131 0.000 0.841 387 E CB -0.358 29.172 29.700 -0.283 0.000 0.783 387 E HN 0.555 nan 8.360 nan 0.000 0.481 388 A N 1.683 124.507 122.820 0.005 0.000 1.883 388 A HA -0.178 4.142 4.320 0.001 0.000 0.217 388 A C 2.251 179.923 177.584 0.146 0.000 1.186 388 A CA 1.450 53.523 52.037 0.061 0.000 0.624 388 A CB -0.627 18.397 19.000 0.039 0.000 0.822 388 A HN 0.261 nan 8.150 nan 0.000 0.444 389 L N -0.913 120.429 121.223 0.198 0.000 2.201 389 L HA -0.092 4.249 4.340 0.001 0.000 0.212 389 L C 2.230 179.164 176.870 0.107 0.000 1.105 389 L CA 2.670 57.669 54.840 0.265 0.000 0.775 389 L CB -0.700 41.588 42.059 0.382 0.000 0.913 389 L HN 0.656 nan 8.230 nan 0.000 0.440 390 H N -0.813 118.051 119.070 -0.343 0.000 2.363 390 H HA 0.018 4.574 4.556 0.000 0.000 0.301 390 H C 2.120 177.163 175.328 -0.475 0.000 1.074 390 H CA 1.376 56.739 56.048 -1.141 0.000 1.354 390 H CB 0.090 29.135 29.762 -1.194 0.000 1.397 390 H HN 0.388 nan 8.280 nan 0.000 0.516 391 A N 0.372 123.223 122.820 0.053 0.000 1.883 391 A HA -0.246 4.074 4.320 0.001 0.000 0.217 391 A C 2.289 179.910 177.584 0.062 0.000 1.186 391 A CA 1.603 53.682 52.037 0.069 0.000 0.624 391 A CB -1.474 17.557 19.000 0.052 0.000 0.822 391 A HN 0.732 nan 8.150 nan 0.000 0.444 392 Y N 0.133 120.451 120.300 0.030 0.000 2.256 392 Y HA -0.168 4.382 4.550 0.001 0.000 0.288 392 Y C 2.222 178.221 175.900 0.165 0.000 1.155 392 Y CA 1.915 60.094 58.100 0.133 0.000 1.203 392 Y CB -0.031 38.518 38.460 0.147 0.000 0.980 392 Y HN 0.085 nan 8.280 nan 0.000 0.530 393 V N -1.631 118.386 119.914 0.172 0.000 2.649 393 V HA -0.159 3.961 4.120 0.001 0.000 0.248 393 V C 2.255 178.341 176.094 -0.013 0.000 1.054 393 V CA 1.737 64.118 62.300 0.135 0.000 1.073 393 V CB -0.138 31.705 31.823 0.034 0.000 0.699 393 V HN 0.303 nan 8.190 nan 0.000 0.463 394 S N -0.359 115.256 115.700 -0.140 0.000 2.436 394 S HA 0.054 4.524 4.470 0.001 0.000 0.228 394 S C 1.785 176.285 174.600 -0.168 0.000 1.014 394 S CA 1.045 59.137 58.200 -0.180 0.000 0.950 394 S CB -0.074 63.011 63.200 -0.192 0.000 0.784 394 S HN 0.477 nan 8.310 nan 0.000 0.504 395 I N 0.068 120.508 120.570 -0.216 0.000 2.339 395 I HA -0.066 4.104 4.170 0.001 0.000 0.245 395 I C 1.972 177.816 176.117 -0.455 0.000 1.096 395 I CA 0.986 62.066 61.300 -0.366 0.000 1.408 395 I CB -0.087 37.618 38.000 -0.491 0.000 1.092 395 I HN 0.309 nan 8.210 nan 0.000 0.423 396 H N -1.356 117.571 119.070 -0.239 0.000 2.595 396 H HA 0.163 4.719 4.556 0.001 0.000 0.265 396 H C 0.267 175.488 175.328 -0.179 0.000 0.953 396 H CA 0.581 56.494 56.048 -0.225 0.000 1.197 396 H CB 0.285 29.838 29.762 -0.348 0.000 1.438 396 H HN 0.341 nan 8.280 nan 0.000 0.531 397 H N 1.079 120.136 119.070 -0.021 0.000 2.351 397 H HA 0.144 4.701 4.556 0.001 0.000 0.232 397 H C -1.527 173.740 175.328 -0.102 0.000 1.452 397 H CA -1.933 54.105 56.048 -0.016 0.000 1.236 397 H CB 0.685 30.463 29.762 0.026 0.000 1.579 397 H HN 0.172 nan 8.280 nan 0.000 0.535 398 P HA -0.208 nan 4.420 nan 0.000 0.217 398 P C 0.408 177.455 177.300 -0.421 0.000 1.148 398 P CA 1.598 64.490 63.100 -0.346 0.000 0.828 398 P CB 0.320 31.702 31.700 -0.530 0.000 0.783 399 H N -2.337 116.746 119.070 0.021 0.000 2.594 399 H HA 0.251 4.807 4.556 0.000 0.000 0.279 399 H C -0.191 175.162 175.328 0.041 0.000 1.042 399 H CA -0.098 55.962 56.048 0.021 0.000 1.177 399 H CB 0.254 30.022 29.762 0.009 0.000 1.524 399 H HN 0.046 nan 8.280 nan 0.000 0.537 400 D N 0.112 120.591 120.400 0.133 0.000 2.586 400 D HA 0.110 4.751 4.640 0.001 0.000 0.254 400 D C 0.489 176.839 176.300 0.083 0.000 1.248 400 D CA -0.379 53.693 54.000 0.120 0.000 0.843 400 D CB 0.376 41.276 40.800 0.167 0.000 1.332 400 D HN 0.040 nan 8.370 nan 0.000 0.523 401 R N 1.436 121.957 120.500 0.036 0.000 2.297 401 R HA 0.178 4.519 4.340 0.001 0.000 0.197 401 R C 1.131 177.440 176.300 0.015 0.000 0.943 401 R CA 0.241 56.337 56.100 -0.007 0.000 1.038 401 R CB 0.406 30.681 30.300 -0.041 0.000 0.957 401 R HN 0.396 nan 8.270 nan 0.000 0.484 402 L N 0.448 121.689 121.223 0.029 0.000 2.645 402 L HA 0.067 4.407 4.340 0.001 0.000 0.235 402 L C 1.996 178.874 176.870 0.014 0.000 1.150 402 L CA -0.057 54.803 54.840 0.033 0.000 0.911 402 L CB -0.194 41.879 42.059 0.024 0.000 1.077 402 L HN 0.066 nan 8.230 nan 0.000 0.438 403 M N -0.511 119.085 119.600 -0.007 0.000 2.394 403 M HA -0.114 4.366 4.480 0.001 0.000 0.264 403 M C 1.693 177.980 176.300 -0.021 0.000 1.073 403 M CA 1.572 56.827 55.300 -0.076 0.000 1.111 403 M CB -0.366 32.075 32.600 -0.265 0.000 1.401 403 M HN 0.249 nan 8.290 nan 0.000 0.448 404 F N 1.580 121.452 119.950 -0.129 0.000 2.053 404 F HA 0.018 4.546 4.527 0.000 0.000 0.292 404 F C -0.749 175.018 175.800 -0.055 0.000 1.125 404 F CA 1.132 59.073 58.000 -0.097 0.000 1.193 404 F CB -1.208 37.721 39.000 -0.119 0.000 0.996 404 F HN 0.123 nan 8.300 nan 0.000 0.470 405 P HA -0.167 nan 4.420 nan 0.000 0.218 405 P C 1.365 178.571 177.300 -0.158 0.000 1.149 405 P CA 1.400 64.378 63.100 -0.203 0.000 0.817 405 P CB -0.363 31.310 31.700 -0.044 0.000 0.785 406 R N -0.511 119.931 120.500 -0.098 0.000 2.113 406 R HA -0.138 4.202 4.340 0.001 0.000 0.244 406 R C 2.396 178.619 176.300 -0.128 0.000 1.142 406 R CA 2.008 58.053 56.100 -0.092 0.000 0.953 406 R CB -0.644 29.614 30.300 -0.070 0.000 0.860 406 R HN 0.220 nan 8.270 nan 0.000 0.438 407 M N -0.107 119.394 119.600 -0.166 0.000 2.134 407 M HA -0.132 4.348 4.480 0.001 0.000 0.262 407 M C 2.321 178.501 176.300 -0.200 0.000 1.076 407 M CA 1.078 56.265 55.300 -0.187 0.000 1.143 407 M CB -0.208 32.280 32.600 -0.187 0.000 1.346 407 M HN 0.166 nan 8.290 nan 0.000 0.421 408 L N 0.219 121.264 121.223 -0.296 0.000 1.978 408 L HA -0.303 4.037 4.340 0.001 0.000 0.218 408 L C 2.446 179.211 176.870 -0.175 0.000 1.075 408 L CA 1.746 56.404 54.840 -0.303 0.000 0.767 408 L CB -0.629 41.121 42.059 -0.515 0.000 0.890 408 L HN 0.440 nan 8.230 nan 0.000 0.434 409 M N -0.434 119.073 119.600 -0.155 0.000 2.521 409 M HA -0.205 4.275 4.480 0.001 0.000 0.260 409 M C 1.877 178.147 176.300 -0.049 0.000 1.068 409 M CA 1.287 56.534 55.300 -0.087 0.000 1.060 409 M CB -0.954 31.602 32.600 -0.074 0.000 1.398 409 M HN 0.260 nan 8.290 nan 0.000 0.473 410 K N 0.133 120.505 120.400 -0.046 0.000 2.217 410 K HA 0.014 4.334 4.320 0.001 0.000 0.202 410 K C 1.991 178.615 176.600 0.039 0.000 1.051 410 K CA 0.698 57.007 56.287 0.036 0.000 0.952 410 K CB -0.386 32.145 32.500 0.052 0.000 0.736 410 K HN 0.389 nan 8.250 nan 0.000 0.453 411 L N 0.979 122.196 121.223 -0.009 0.000 2.137 411 L HA -0.234 4.106 4.340 0.001 0.000 0.213 411 L C 2.379 179.235 176.870 -0.023 0.000 1.085 411 L CA 1.008 55.838 54.840 -0.017 0.000 0.760 411 L CB -0.704 41.342 42.059 -0.023 0.000 0.893 411 L HN -0.083 nan 8.230 nan 0.000 0.434 412 V N -0.955 118.947 119.914 -0.021 0.000 2.379 412 V HA -0.224 3.896 4.120 0.001 0.000 0.245 412 V C 2.629 178.705 176.094 -0.029 0.000 1.044 412 V CA 1.836 64.123 62.300 -0.022 0.000 1.036 412 V CB -0.202 31.610 31.823 -0.019 0.000 0.664 412 V HN 0.618 nan 8.190 nan 0.000 0.453 413 S N -0.172 115.519 115.700 -0.016 0.000 2.447 413 S HA -0.116 4.355 4.470 0.001 0.000 0.233 413 S C 1.831 176.352 174.600 -0.133 0.000 1.006 413 S CA 0.992 59.176 58.200 -0.027 0.000 0.957 413 S CB -0.313 62.931 63.200 0.073 0.000 0.773 413 S HN 0.323 nan 8.310 nan 0.000 0.507 414 L N 1.173 122.317 121.223 -0.133 0.000 2.551 414 L HA 0.319 4.659 4.340 0.001 0.000 0.228 414 L C 2.318 179.104 176.870 -0.140 0.000 1.153 414 L CA 0.918 55.628 54.840 -0.216 0.000 0.851 414 L CB -0.747 41.230 42.059 -0.137 0.000 0.959 414 L HN 0.222 nan 8.230 nan 0.000 0.451 415 R N -1.773 118.674 120.500 -0.088 0.000 2.156 415 R HA 0.130 4.471 4.340 0.001 0.000 0.207 415 R C 2.041 178.305 176.300 -0.060 0.000 1.040 415 R CA 0.836 56.903 56.100 -0.055 0.000 1.013 415 R CB -0.880 29.402 30.300 -0.031 0.000 0.931 415 R HN 0.195 nan 8.270 nan 0.000 0.465 416 T N 2.014 116.525 114.554 -0.072 0.000 2.732 416 T HA 0.039 4.389 4.350 0.001 0.000 0.261 416 T C 1.992 176.646 174.700 -0.075 0.000 1.040 416 T CA 0.793 62.856 62.100 -0.062 0.000 1.145 416 T CB -0.177 68.658 68.868 -0.054 0.000 0.866 416 T HN 0.048 nan 8.240 nan 0.000 0.427 417 L N 1.340 122.476 121.223 -0.146 0.000 1.997 417 L HA -0.225 4.115 4.340 0.001 0.000 0.216 417 L C 2.913 179.750 176.870 -0.055 0.000 1.074 417 L CA 1.860 56.595 54.840 -0.174 0.000 0.763 417 L CB -0.850 40.979 42.059 -0.382 0.000 0.890 417 L HN 0.390 nan 8.230 nan 0.000 0.434 418 S N -1.029 114.625 115.700 -0.076 0.000 2.351 418 S HA -0.285 4.186 4.470 0.001 0.000 0.220 418 S C 2.249 176.856 174.600 0.012 0.000 1.035 418 S CA 1.895 60.075 58.200 -0.033 0.000 1.031 418 S CB -0.542 62.622 63.200 -0.059 0.000 0.928 418 S HN 0.385 nan 8.310 nan 0.000 0.433 419 S N 0.330 116.023 115.700 -0.011 0.000 2.399 419 S HA -0.140 4.330 4.470 0.001 0.000 0.235 419 S C 1.798 176.410 174.600 0.020 0.000 1.063 419 S CA 1.826 60.020 58.200 -0.009 0.000 1.070 419 S CB -0.870 62.318 63.200 -0.020 0.000 0.904 419 S HN 0.507 nan 8.310 nan 0.000 0.456 420 V N 1.562 121.519 119.914 0.071 0.000 2.759 420 V HA -0.121 3.999 4.120 0.001 0.000 0.256 420 V C 2.295 178.577 176.094 0.313 0.000 1.080 420 V CA 1.943 64.338 62.300 0.159 0.000 1.101 420 V CB -0.878 31.034 31.823 0.148 0.000 0.698 420 V HN 0.681 nan 8.190 nan 0.000 0.477 421 H N -0.098 119.104 119.070 0.219 0.000 2.403 421 H HA -0.073 4.483 4.556 0.001 0.000 0.298 421 H C 2.369 177.527 175.328 -0.282 0.000 1.059 421 H CA 1.590 57.653 56.048 0.025 0.000 1.363 421 H CB 0.316 30.129 29.762 0.084 0.000 1.410 421 H HN 0.419 nan 8.280 nan 0.000 0.528 422 S N 0.728 116.252 115.700 -0.294 0.000 2.348 422 S HA -0.140 4.331 4.470 0.001 0.000 0.221 422 S C 1.912 176.409 174.600 -0.173 0.000 1.033 422 S CA 1.299 59.331 58.200 -0.280 0.000 1.010 422 S CB -0.203 62.920 63.200 -0.128 0.000 0.891 422 S HN 0.513 nan 8.310 nan 0.000 0.442 423 E N 0.388 120.531 120.200 -0.094 0.000 2.219 423 E HA -0.251 4.099 4.350 0.001 0.000 0.198 423 E C 2.133 178.711 176.600 -0.036 0.000 0.998 423 E CA 1.097 57.483 56.400 -0.023 0.000 0.818 423 E CB -0.064 29.629 29.700 -0.011 0.000 0.741 423 E HN 0.318 nan 8.360 nan 0.000 0.477 424 Q N 0.192 119.864 119.800 -0.214 0.000 2.096 424 Q HA -0.069 4.271 4.340 0.001 0.000 0.197 424 Q C 2.038 177.838 176.000 -0.334 0.000 0.964 424 Q CA 1.007 56.608 55.803 -0.337 0.000 0.838 424 Q CB -0.328 27.923 28.738 -0.813 0.000 0.906 424 Q HN 0.178 nan 8.270 nan 0.000 0.444 425 V N 0.419 120.058 119.914 -0.458 0.000 2.490 425 V HA -0.165 3.956 4.120 0.001 0.000 0.250 425 V C 1.930 177.947 176.094 -0.129 0.000 1.061 425 V CA 1.891 63.998 62.300 -0.322 0.000 1.064 425 V CB -0.503 31.092 31.823 -0.380 0.000 0.670 425 V HN 0.547 nan 8.190 nan 0.000 0.461 426 F N 1.074 120.909 119.950 -0.193 0.000 2.128 426 F HA -0.021 4.507 4.527 0.001 0.000 0.295 426 F C 2.260 178.000 175.800 -0.100 0.000 1.100 426 F CA 1.636 59.566 58.000 -0.116 0.000 1.260 426 F CB -0.638 38.305 39.000 -0.095 0.000 1.009 426 F HN 0.158 nan 8.300 nan 0.000 0.476 427 A N 1.088 123.888 122.820 -0.033 0.000 1.903 427 A HA -0.233 4.087 4.320 0.001 0.000 0.219 427 A C 1.970 179.446 177.584 -0.181 0.000 1.191 427 A CA 2.514 54.502 52.037 -0.082 0.000 0.638 427 A CB -1.492 17.492 19.000 -0.026 0.000 0.823 427 A HN 0.627 nan 8.150 nan 0.000 0.451 428 L N -4.751 116.359 121.223 -0.189 0.000 2.607 428 L HA 0.354 4.694 4.340 0.001 0.000 0.228 428 L C 1.855 178.595 176.870 -0.216 0.000 1.123 428 L CA 0.397 55.112 54.840 -0.210 0.000 0.890 428 L CB -0.069 41.843 42.059 -0.245 0.000 1.103 428 L HN -0.037 nan 8.230 nan 0.000 0.468 429 R N 1.309 121.664 120.500 -0.241 0.000 2.236 429 R HA 0.186 4.526 4.340 0.001 0.000 0.208 429 R C 1.427 177.570 176.300 -0.262 0.000 1.036 429 R CA 0.793 56.762 56.100 -0.218 0.000 1.001 429 R CB -0.347 29.835 30.300 -0.197 0.000 0.896 429 R HN 0.504 nan 8.270 nan 0.000 0.464 430 L N -0.802 120.214 121.223 -0.346 0.000 2.660 430 L HA 0.221 4.561 4.340 0.001 0.000 0.238 430 L C 1.533 178.292 176.870 -0.184 0.000 1.161 430 L CA 0.663 55.340 54.840 -0.271 0.000 0.937 430 L CB -0.260 41.613 42.059 -0.309 0.000 1.122 430 L HN -0.174 nan 8.230 nan 0.000 0.435 431 Q N -0.044 119.649 119.800 -0.179 0.000 2.402 431 Q HA 0.089 4.429 4.340 0.001 0.000 0.206 431 Q C 0.227 176.151 176.000 -0.127 0.000 0.919 431 Q CA 0.128 55.839 55.803 -0.154 0.000 0.923 431 Q CB 0.456 29.083 28.738 -0.185 0.000 1.048 431 Q HN 0.598 nan 8.270 nan 0.000 0.515 432 D N -0.131 120.203 120.400 -0.110 0.000 2.361 432 D HA 0.010 4.650 4.640 0.001 0.000 0.239 432 D C 0.576 176.805 176.300 -0.118 0.000 1.200 432 D CA 0.284 54.218 54.000 -0.110 0.000 0.915 432 D CB 1.014 41.770 40.800 -0.074 0.000 1.170 432 D HN -0.064 nan 8.370 nan 0.000 0.444 433 K N -0.038 120.297 120.400 -0.109 0.000 2.735 433 K HA -0.025 4.295 4.320 0.001 0.000 0.197 433 K C 1.304 177.923 176.600 0.031 0.000 1.468 433 K CA 0.237 56.477 56.287 -0.079 0.000 1.109 433 K CB -0.047 32.304 32.500 -0.249 0.000 1.732 433 K HN 0.630 nan 8.250 nan 0.000 0.541 434 K N 1.567 121.993 120.400 0.044 0.000 3.540 434 K HA -0.360 3.960 4.320 0.001 0.000 0.273 434 K C 1.388 178.089 176.600 0.169 0.000 0.960 434 K CA 1.876 58.223 56.287 0.100 0.000 1.034 434 K CB -1.601 30.935 32.500 0.060 0.000 1.603 434 K HN 0.062 nan 8.250 nan 0.000 0.447 435 L N 1.146 122.486 121.223 0.195 0.000 2.563 435 L HA -0.209 4.132 4.340 0.001 0.000 0.247 435 L C -1.658 175.265 176.870 0.089 0.000 1.292 435 L CA 2.678 57.601 54.840 0.138 0.000 0.819 435 L CB -2.021 40.135 42.059 0.162 0.000 1.067 435 L HN 0.365 nan 8.230 nan 0.000 0.405 436 P HA 0.016 nan 4.420 nan 0.000 0.260 436 P C -1.953 175.353 177.300 0.010 0.000 1.207 436 P CA -0.679 62.436 63.100 0.024 0.000 0.780 436 P CB 0.099 31.797 31.700 -0.003 0.000 0.789 437 P HA -0.289 nan 4.420 nan 0.000 0.227 437 P C 1.541 178.824 177.300 -0.029 0.000 1.141 437 P CA 1.465 64.562 63.100 -0.005 0.000 0.964 437 P CB -0.204 31.491 31.700 -0.009 0.000 0.784 438 L N -1.475 119.718 121.223 -0.049 0.000 1.970 438 L HA -0.199 4.141 4.340 0.001 0.000 0.212 438 L C 2.591 179.366 176.870 -0.157 0.000 1.071 438 L CA 1.762 56.545 54.840 -0.095 0.000 0.751 438 L CB -0.918 41.082 42.059 -0.098 0.000 0.889 438 L HN -0.045 nan 8.230 nan 0.000 0.432 439 L N -0.501 120.635 121.223 -0.145 0.000 2.010 439 L HA -0.310 4.030 4.340 0.001 0.000 0.219 439 L C 2.542 179.364 176.870 -0.080 0.000 1.077 439 L CA 2.016 56.748 54.840 -0.179 0.000 0.773 439 L CB -1.029 41.048 42.059 0.030 0.000 0.892 439 L HN 0.362 nan 8.230 nan 0.000 0.436 440 S N -1.158 114.559 115.700 0.029 0.000 2.469 440 S HA -0.177 4.294 4.470 0.001 0.000 0.238 440 S C 1.727 176.343 174.600 0.027 0.000 0.998 440 S CA 1.049 59.294 58.200 0.074 0.000 0.957 440 S CB -0.174 63.063 63.200 0.062 0.000 0.764 440 S HN 0.448 nan 8.310 nan 0.000 0.514 441 E N 1.050 121.222 120.200 -0.046 0.000 2.122 441 E HA -0.033 4.317 4.350 0.001 0.000 0.190 441 E C 1.886 178.437 176.600 -0.082 0.000 0.977 441 E CA 0.884 57.253 56.400 -0.052 0.000 0.820 441 E CB -0.043 29.617 29.700 -0.068 0.000 0.770 441 E HN 0.725 nan 8.360 nan 0.000 0.462 442 I N -2.179 118.256 120.570 -0.224 0.000 2.400 442 I HA -0.045 4.126 4.170 0.001 0.000 0.248 442 I C 1.420 177.519 176.117 -0.031 0.000 1.109 442 I CA 0.516 61.627 61.300 -0.315 0.000 1.425 442 I CB -0.459 37.042 38.000 -0.830 0.000 1.094 442 I HN 0.038 nan 8.210 nan 0.000 0.425 443 W N 3.915 125.250 121.300 0.057 0.000 3.430 443 W HA 0.081 4.741 4.660 0.001 0.000 0.383 443 W C 0.077 176.628 176.519 0.054 0.000 1.129 443 W CA -0.946 56.442 57.345 0.073 0.000 1.805 443 W CB -0.447 29.071 29.460 0.096 0.000 0.966 443 W HN 0.249 nan 8.180 nan 0.000 0.797 444 D N 0.443 120.992 120.400 0.248 0.000 5.309 444 D HA -0.190 4.450 4.640 0.001 0.000 0.182 444 D C 0.250 176.628 176.300 0.130 0.000 1.247 444 D CA 0.578 54.665 54.000 0.145 0.000 0.736 444 D CB -1.048 39.814 40.800 0.102 0.000 1.212 444 D HN -0.017 nan 8.370 nan 0.000 0.637 445 V N 0.000 119.989 119.914 0.125 0.000 2.409 445 V HA 0.000 4.120 4.120 0.001 0.000 0.244 445 V CA 0.000 62.357 62.300 0.095 0.000 1.235 445 V CB 0.000 31.882 31.823 0.099 0.000 1.184 445 V HN 0.000 nan 8.190 nan 0.000 0.556