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 2ath_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE 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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.799 116.494 115.700 -0.008 0.000 2.370 208 S HA -0.215 4.254 4.470 -0.002 0.000 0.226 208 S C 1.777 176.374 174.600 -0.006 0.000 1.033 208 S CA 1.558 59.751 58.200 -0.011 0.000 1.011 208 S CB -0.147 63.044 63.200 -0.015 0.000 0.852 208 S HN 0.611 nan 8.310 nan 0.000 0.457 209 A N 2.275 125.093 122.820 -0.003 0.000 1.908 209 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 209 A C 1.830 179.418 177.584 0.006 0.000 1.181 209 A CA 1.835 53.873 52.037 0.001 0.000 0.627 209 A CB -0.675 18.326 19.000 0.001 0.000 0.818 209 A HN 0.388 nan 8.150 nan 0.000 0.445 210 D N -0.075 120.329 120.400 0.006 0.000 2.149 210 D HA -0.066 4.573 4.640 -0.002 0.000 0.201 210 D C 1.962 178.271 176.300 0.015 0.000 0.972 210 D CA 0.987 54.992 54.000 0.009 0.000 0.835 210 D CB -0.326 40.478 40.800 0.006 0.000 0.966 210 D HN 0.470 nan 8.370 nan 0.000 0.476 211 L N 0.615 121.845 121.223 0.011 0.000 2.093 211 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 211 L C 2.492 179.376 176.870 0.023 0.000 1.085 211 L CA 0.841 55.691 54.840 0.016 0.000 0.755 211 L CB -0.213 41.847 42.059 0.003 0.000 0.904 211 L HN -0.116 nan 8.230 nan 0.000 0.435 212 R N 0.338 120.846 120.500 0.014 0.000 2.075 212 R HA -0.052 4.286 4.340 -0.002 0.000 0.232 212 R C 2.322 178.644 176.300 0.037 0.000 1.126 212 R CA 1.428 57.537 56.100 0.015 0.000 0.963 212 R CB -1.118 29.182 30.300 0.001 0.000 0.858 212 R HN 0.353 nan 8.270 nan 0.000 0.435 213 A N 1.192 124.035 122.820 0.039 0.000 1.933 213 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 213 A C 2.166 179.808 177.584 0.097 0.000 1.175 213 A CA 1.075 53.148 52.037 0.059 0.000 0.628 213 A CB -0.447 18.577 19.000 0.040 0.000 0.814 213 A HN 0.224 nan 8.150 nan 0.000 0.444 214 L N -0.326 120.947 121.223 0.084 0.000 2.093 214 L HA 0.002 4.341 4.340 -0.002 0.000 0.208 214 L C 2.562 179.534 176.870 0.170 0.000 1.085 214 L CA 2.080 56.991 54.840 0.120 0.000 0.755 214 L CB -0.772 41.336 42.059 0.082 0.000 0.904 214 L HN 0.312 nan 8.230 nan 0.000 0.435 215 A N -0.488 122.406 122.820 0.123 0.000 1.898 215 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 215 A C 2.462 180.140 177.584 0.158 0.000 1.181 215 A CA 1.886 53.997 52.037 0.123 0.000 0.620 215 A CB -0.587 18.453 19.000 0.066 0.000 0.819 215 A HN 0.500 nan 8.150 nan 0.000 0.442 216 K N -1.196 119.289 120.400 0.142 0.000 2.097 216 K HA -0.225 4.094 4.320 -0.002 0.000 0.205 216 K C 1.992 178.724 176.600 0.220 0.000 1.050 216 K CA 1.656 58.045 56.287 0.170 0.000 0.938 216 K CB -0.302 32.268 32.500 0.118 0.000 0.718 216 K HN 0.701 nan 8.250 nan 0.000 0.442 217 H N 0.511 119.656 119.070 0.125 0.000 2.321 217 H HA -0.074 4.481 4.556 -0.002 0.000 0.300 217 H C 1.788 177.202 175.328 0.143 0.000 1.087 217 H CA 2.014 58.128 56.048 0.110 0.000 1.319 217 H CB -0.160 29.644 29.762 0.069 0.000 1.379 217 H HN 0.134 nan 8.280 nan 0.000 0.501 218 L N -0.761 120.522 121.223 0.100 0.000 2.046 218 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 218 L C 2.322 179.330 176.870 0.229 0.000 1.077 218 L CA 1.613 56.538 54.840 0.140 0.000 0.747 218 L CB -0.635 41.568 42.059 0.240 0.000 0.896 218 L HN 0.362 nan 8.230 nan 0.000 0.432 219 Y N 1.010 121.362 120.300 0.087 0.000 2.163 219 Y HA -0.268 4.281 4.550 -0.001 0.000 0.288 219 Y C 2.290 178.283 175.900 0.154 0.000 1.136 219 Y CA 1.730 59.878 58.100 0.080 0.000 1.147 219 Y CB -0.204 38.273 38.460 0.028 0.000 0.987 219 Y HN 0.195 nan 8.280 nan 0.000 0.509 220 D N -0.531 119.893 120.400 0.039 0.000 2.144 220 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 220 D C 2.289 178.539 176.300 -0.083 0.000 0.984 220 D CA 1.678 55.643 54.000 -0.057 0.000 0.834 220 D CB -0.229 40.592 40.800 0.035 0.000 0.955 220 D HN 0.380 nan 8.370 nan 0.000 0.465 221 S N -0.115 115.542 115.700 -0.072 0.000 2.387 221 S HA -0.157 4.312 4.470 -0.002 0.000 0.226 221 S C 1.859 176.543 174.600 0.140 0.000 1.026 221 S CA 0.382 58.564 58.200 -0.030 0.000 0.972 221 S CB -0.432 62.688 63.200 -0.133 0.000 0.814 221 S HN 0.368 nan 8.310 nan 0.000 0.477 222 Y N 2.351 122.715 120.300 0.107 0.000 2.181 222 Y HA -0.120 4.429 4.550 -0.001 0.000 0.288 222 Y C 1.899 177.762 175.900 -0.061 0.000 1.146 222 Y CA 1.208 59.340 58.100 0.053 0.000 1.164 222 Y CB -0.269 38.200 38.460 0.015 0.000 0.982 222 Y HN 0.108 nan 8.280 nan 0.000 0.515 223 I N 0.750 121.300 120.570 -0.033 0.000 2.394 223 I HA -0.253 3.915 4.170 -0.002 0.000 0.251 223 I C 2.001 178.030 176.117 -0.146 0.000 1.136 223 I CA 1.531 62.745 61.300 -0.142 0.000 1.425 223 I CB -0.950 36.906 38.000 -0.240 0.000 1.079 223 I HN 0.350 nan 8.210 nan 0.000 0.425 224 K N 0.099 120.416 120.400 -0.139 0.000 2.186 224 K HA 0.012 4.331 4.320 -0.002 0.000 0.202 224 K C 2.157 178.619 176.600 -0.230 0.000 1.052 224 K CA 0.983 57.184 56.287 -0.143 0.000 0.965 224 K CB 0.080 32.517 32.500 -0.104 0.000 0.746 224 K HN 0.160 nan 8.250 nan 0.000 0.457 225 S N 0.437 115.912 115.700 -0.375 0.000 2.425 225 S HA 0.061 4.530 4.470 -0.002 0.000 0.225 225 S C 0.167 174.246 174.600 -0.868 0.000 1.024 225 S CA 0.591 58.385 58.200 -0.677 0.000 0.951 225 S CB 0.070 62.694 63.200 -0.961 0.000 0.796 225 S HN 0.086 nan 8.310 nan 0.000 0.498 226 F N 2.222 121.968 119.950 -0.340 0.000 2.366 226 F HA 0.388 4.914 4.527 -0.001 0.000 0.366 226 F C -1.556 174.077 175.800 -0.277 0.000 1.096 226 F CA -2.649 55.129 58.000 -0.370 0.000 1.060 226 F CB 0.987 39.611 39.000 -0.627 0.000 1.282 226 F HN -0.079 nan 8.300 nan 0.000 0.450 227 P HA -0.187 nan 4.420 nan 0.000 0.215 227 P C 0.473 177.774 177.300 0.001 0.000 1.157 227 P CA 1.077 64.162 63.100 -0.026 0.000 0.874 227 P CB 0.676 32.365 31.700 -0.018 0.000 0.790 228 L N 1.912 123.144 121.223 0.015 0.000 2.288 228 L HA 0.284 4.623 4.340 -0.002 0.000 0.283 228 L C 0.396 177.278 176.870 0.020 0.000 1.072 228 L CA -0.647 54.209 54.840 0.028 0.000 0.862 228 L CB -0.087 41.995 42.059 0.039 0.000 1.245 228 L HN -0.017 nan 8.230 nan 0.000 0.432 229 T N 0.409 114.988 114.554 0.042 0.000 2.816 229 T HA 0.214 4.563 4.350 -0.002 0.000 0.282 229 T C 1.122 175.891 174.700 0.115 0.000 0.993 229 T CA -0.106 62.046 62.100 0.086 0.000 0.994 229 T CB 0.963 69.921 68.868 0.150 0.000 1.025 229 T HN 0.632 nan 8.240 nan 0.000 0.529 230 K N 0.491 120.990 120.400 0.165 0.000 2.002 230 K HA -0.057 4.262 4.320 -0.002 0.000 0.209 230 K C 2.558 179.232 176.600 0.123 0.000 1.048 230 K CA 1.363 57.736 56.287 0.143 0.000 0.930 230 K CB -1.008 31.588 32.500 0.161 0.000 0.714 230 K HN 0.723 nan 8.250 nan 0.000 0.438 231 A N 1.517 124.418 122.820 0.134 0.000 1.903 231 A HA -0.265 4.053 4.320 -0.002 0.000 0.219 231 A C 1.940 179.578 177.584 0.090 0.000 1.191 231 A CA 2.144 54.246 52.037 0.108 0.000 0.638 231 A CB -0.527 18.545 19.000 0.120 0.000 0.823 231 A HN 0.383 nan 8.150 nan 0.000 0.451 232 K N -0.626 119.830 120.400 0.093 0.000 2.025 232 K HA -0.019 4.299 4.320 -0.002 0.000 0.207 232 K C 2.387 179.032 176.600 0.075 0.000 1.049 232 K CA 1.107 57.440 56.287 0.076 0.000 0.933 232 K CB -0.358 32.185 32.500 0.072 0.000 0.714 232 K HN 0.441 nan 8.250 nan 0.000 0.438 233 A N 1.860 124.730 122.820 0.084 0.000 1.902 233 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 233 A C 2.045 179.682 177.584 0.088 0.000 1.181 233 A CA 1.257 53.349 52.037 0.092 0.000 0.623 233 A CB -0.276 18.784 19.000 0.100 0.000 0.818 233 A HN 0.116 nan 8.150 nan 0.000 0.443 234 R N -0.028 120.522 120.500 0.083 0.000 2.115 234 R HA 0.019 4.358 4.340 -0.002 0.000 0.230 234 R C 2.257 178.587 176.300 0.050 0.000 1.111 234 R CA 1.317 57.459 56.100 0.071 0.000 0.976 234 R CB -1.493 28.848 30.300 0.068 0.000 0.870 234 R HN 0.527 nan 8.270 nan 0.000 0.445 235 A N 0.990 123.840 122.820 0.049 0.000 1.930 235 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 235 A C 2.305 179.903 177.584 0.024 0.000 1.175 235 A CA 1.038 53.096 52.037 0.034 0.000 0.627 235 A CB -0.409 18.613 19.000 0.038 0.000 0.815 235 A HN 0.187 nan 8.150 nan 0.000 0.443 236 I N -0.391 120.200 120.570 0.035 0.000 2.286 236 I HA -0.199 3.969 4.170 -0.002 0.000 0.245 236 I C 2.070 178.181 176.117 -0.011 0.000 1.104 236 I CA 0.902 62.216 61.300 0.023 0.000 1.397 236 I CB -0.230 37.801 38.000 0.052 0.000 1.072 236 I HN 0.245 nan 8.210 nan 0.000 0.417 237 L N 0.016 121.246 121.223 0.012 0.000 2.450 237 L HA -0.161 4.178 4.340 -0.002 0.000 0.224 237 L C 1.925 178.764 176.870 -0.052 0.000 1.149 237 L CA 0.891 55.719 54.840 -0.021 0.000 0.816 237 L CB -0.760 41.341 42.059 0.070 0.000 0.932 237 L HN 0.334 nan 8.230 nan 0.000 0.449 238 T N -1.731 112.806 114.554 -0.028 0.000 3.555 238 T HA 0.328 4.677 4.350 -0.002 0.000 0.201 238 T C 1.107 175.782 174.700 -0.042 0.000 0.850 238 T CA 0.563 62.646 62.100 -0.029 0.000 1.646 238 T CB 0.403 69.268 68.868 -0.006 0.000 1.774 238 T HN 0.262 nan 8.240 nan 0.000 0.447 239 G N 0.737 109.522 108.800 -0.025 0.000 4.791 239 G HA2 0.182 4.141 3.960 -0.002 0.000 0.219 239 G HA3 0.182 4.141 3.960 -0.002 0.000 0.219 239 G C -0.248 174.645 174.900 -0.012 0.000 0.699 239 G CA -0.501 44.583 45.100 -0.026 0.000 1.017 239 G HN 0.230 nan 8.290 nan 0.000 0.670 240 K N 0.655 121.054 120.400 -0.003 0.000 2.319 240 K HA 0.423 4.742 4.320 -0.002 0.000 0.265 240 K C 1.322 177.926 176.600 0.006 0.000 1.000 240 K CA 0.766 57.056 56.287 0.005 0.000 0.943 240 K CB 0.585 33.093 32.500 0.013 0.000 0.950 240 K HN 0.103 nan 8.250 nan 0.000 0.485 241 T N 1.036 115.595 114.554 0.008 0.000 3.669 241 T HA -0.225 4.124 4.350 -0.002 0.000 0.371 241 T C 0.005 174.709 174.700 0.007 0.000 0.763 241 T CA 0.989 63.095 62.100 0.010 0.000 1.877 241 T CB -1.692 67.186 68.868 0.016 0.000 1.799 241 T HN 0.782 nan 8.240 nan 0.000 0.720 242 T N 1.885 116.440 114.554 0.001 0.000 2.596 242 T HA 0.123 4.472 4.350 -0.002 0.000 0.252 242 T C 0.853 175.554 174.700 0.002 0.000 1.033 242 T CA 1.139 63.237 62.100 -0.003 0.000 1.215 242 T CB -0.172 68.691 68.868 -0.010 0.000 1.011 242 T HN 0.828 nan 8.240 nan 0.000 0.498 243 D N 2.844 123.247 120.400 0.005 0.000 2.301 243 D HA -0.040 4.599 4.640 -0.002 0.000 0.532 243 D C 0.323 176.633 176.300 0.017 0.000 0.978 243 D CA -0.195 53.811 54.000 0.011 0.000 1.078 243 D CB -0.222 40.587 40.800 0.014 0.000 1.478 243 D HN 0.674 nan 8.370 nan 0.000 0.425 244 K N 0.615 121.026 120.400 0.019 0.000 3.413 244 K HA 0.249 4.568 4.320 -0.002 0.000 0.180 244 K C -0.394 176.225 176.600 0.031 0.000 1.038 244 K CA -0.431 55.875 56.287 0.030 0.000 0.864 244 K CB 0.491 33.014 32.500 0.038 0.000 0.739 244 K HN -0.064 nan 8.250 nan 0.000 0.477 245 S N 4.042 119.749 115.700 0.012 0.000 2.673 245 S HA 0.049 4.518 4.470 -0.002 0.000 0.308 245 S C -1.436 173.181 174.600 0.029 0.000 1.246 245 S CA -0.591 57.608 58.200 -0.002 0.000 1.077 245 S CB 0.078 63.258 63.200 -0.033 0.000 0.814 245 S HN 0.411 nan 8.310 nan 0.000 0.503 246 P HA 0.055 nan 4.420 nan 0.000 0.269 246 P C -0.301 177.090 177.300 0.151 0.000 1.217 246 P CA -0.371 62.806 63.100 0.130 0.000 0.783 246 P CB 0.326 32.125 31.700 0.165 0.000 0.898 247 F N 1.812 121.814 119.950 0.088 0.000 2.456 247 F HA 0.221 4.747 4.527 -0.001 0.000 0.358 247 F C 0.120 176.003 175.800 0.138 0.000 1.095 247 F CA -0.209 57.840 58.000 0.082 0.000 1.216 247 F CB 0.710 39.738 39.000 0.046 0.000 1.125 247 F HN 0.070 nan 8.300 nan 0.000 0.549 248 V N 8.924 128.768 119.914 -0.116 0.000 2.370 248 V HA 0.420 4.539 4.120 -0.002 0.000 0.279 248 V C -0.377 175.844 176.094 0.212 0.000 1.029 248 V CA -0.603 61.818 62.300 0.201 0.000 0.870 248 V CB 0.894 32.843 31.823 0.211 0.000 0.984 248 V HN 0.680 nan 8.190 nan 0.000 0.451 249 I N 8.600 129.339 120.570 0.281 0.000 2.291 249 I HA 0.307 4.476 4.170 -0.002 0.000 0.290 249 I C 0.205 176.292 176.117 -0.049 0.000 1.050 249 I CA -0.246 61.092 61.300 0.063 0.000 1.245 249 I CB 0.765 38.812 38.000 0.077 0.000 1.405 249 I HN 0.889 nan 8.210 nan 0.000 0.478 250 Y N 3.805 124.020 120.300 -0.141 0.000 2.500 250 Y HA 0.425 4.974 4.550 -0.002 0.000 0.246 250 Y C -0.031 175.664 175.900 -0.342 0.000 1.146 250 Y CA -0.749 57.269 58.100 -0.136 0.000 1.230 250 Y CB 0.194 38.630 38.460 -0.039 0.000 1.214 250 Y HN 0.512 nan 8.280 nan 0.000 0.526 251 D N -1.591 118.177 120.400 -1.054 0.000 2.769 251 D HA 0.020 4.659 4.640 -0.002 0.000 0.309 251 D C 0.215 175.808 176.300 -1.178 0.000 1.315 251 D CA -0.526 52.841 54.000 -1.056 0.000 0.780 251 D CB 0.665 41.248 40.800 -0.363 0.000 1.312 251 D HN 0.035 nan 8.370 nan 0.000 0.437 252 M N 0.809 120.072 119.600 -0.561 0.000 2.108 252 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 252 M C 1.534 177.692 176.300 -0.237 0.000 1.066 252 M CA 1.804 56.972 55.300 -0.220 0.000 1.107 252 M CB -0.818 31.787 32.600 0.009 0.000 1.356 252 M HN 0.385 nan 8.290 nan 0.000 0.406 253 N N -0.489 118.069 118.700 -0.238 0.000 2.106 253 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 253 N C 1.784 177.160 175.510 -0.224 0.000 1.029 253 N CA 1.884 54.825 53.050 -0.182 0.000 0.848 253 N CB -0.630 37.781 38.487 -0.127 0.000 1.007 253 N HN 0.525 nan 8.380 nan 0.000 0.423 254 S N 1.250 116.721 115.700 -0.382 0.000 2.370 254 S HA -0.132 4.337 4.470 -0.002 0.000 0.226 254 S C 2.069 176.565 174.600 -0.172 0.000 1.033 254 S CA 0.817 58.829 58.200 -0.313 0.000 1.011 254 S CB -0.761 61.938 63.200 -0.835 0.000 0.852 254 S HN 0.257 nan 8.310 nan 0.000 0.457 255 L N 1.688 122.726 121.223 -0.307 0.000 1.944 255 L HA -0.020 4.319 4.340 -0.002 0.000 0.218 255 L C 2.611 179.368 176.870 -0.187 0.000 1.075 255 L CA 2.213 56.930 54.840 -0.205 0.000 0.767 255 L CB -0.781 41.182 42.059 -0.160 0.000 0.890 255 L HN 0.309 nan 8.230 nan 0.000 0.434 256 M N -1.462 118.042 119.600 -0.160 0.000 2.267 256 M HA -0.233 4.246 4.480 -0.002 0.000 0.263 256 M C 2.108 178.286 176.300 -0.203 0.000 1.063 256 M CA 1.456 56.666 55.300 -0.151 0.000 1.090 256 M CB -0.387 32.148 32.600 -0.109 0.000 1.392 256 M HN 0.436 nan 8.290 nan 0.000 0.422 257 M N -0.449 119.028 119.600 -0.205 0.000 2.319 257 M HA -0.020 4.459 4.480 -0.002 0.000 0.265 257 M C 1.856 177.891 176.300 -0.441 0.000 1.068 257 M CA 1.256 56.426 55.300 -0.216 0.000 1.118 257 M CB -0.707 31.869 32.600 -0.040 0.000 1.395 257 M HN 0.304 nan 8.290 nan 0.000 0.435 258 G N -1.639 106.751 108.800 -0.684 0.000 2.850 258 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.211 258 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.211 258 G C 1.247 175.787 174.900 -0.601 0.000 1.124 258 G CA 0.194 44.565 45.100 -1.216 0.000 0.769 258 G HN 0.405 nan 8.290 nan 0.000 0.535 259 E N 1.394 121.371 120.200 -0.371 0.000 2.047 259 E HA -0.099 4.250 4.350 -0.002 0.000 0.191 259 E C 1.471 177.957 176.600 -0.190 0.000 0.987 259 E CA 1.302 57.568 56.400 -0.224 0.000 0.799 259 E CB -0.239 29.368 29.700 -0.155 0.000 0.752 259 E HN 0.239 nan 8.360 nan 0.000 0.449 260 D N -0.908 119.370 120.400 -0.204 0.000 2.349 260 D HA 0.022 4.661 4.640 -0.002 0.000 0.224 260 D C 1.239 177.439 176.300 -0.167 0.000 1.029 260 D CA 0.379 54.295 54.000 -0.141 0.000 0.879 260 D CB 0.106 40.818 40.800 -0.146 0.000 0.906 260 D HN 0.085 nan 8.370 nan 0.000 0.528 261 K N -0.007 120.231 120.400 -0.270 0.000 2.323 261 K HA 0.057 4.376 4.320 -0.002 0.000 0.197 261 K C 1.282 177.829 176.600 -0.089 0.000 1.043 261 K CA 0.416 56.562 56.287 -0.234 0.000 0.997 261 K CB 0.275 32.525 32.500 -0.417 0.000 0.807 261 K HN 0.233 nan 8.250 nan 0.000 0.497 262 I N -1.853 118.651 120.570 -0.110 0.000 3.891 262 I HA 0.199 4.368 4.170 -0.002 0.000 0.331 262 I C 1.092 177.204 176.117 -0.008 0.000 1.406 262 I CA 0.059 61.329 61.300 -0.050 0.000 1.139 262 I CB 0.769 38.722 38.000 -0.077 0.000 1.056 262 I HN -0.137 nan 8.210 nan 0.000 0.399 263 K N 0.017 120.431 120.400 0.023 0.000 2.574 263 K HA 0.113 4.432 4.320 -0.002 0.000 0.215 263 K C 1.205 177.877 176.600 0.121 0.000 1.485 263 K CA 0.102 56.423 56.287 0.056 0.000 1.006 263 K CB -0.170 32.347 32.500 0.029 0.000 1.254 263 K HN 0.184 nan 8.250 nan 0.000 0.580 264 F N 3.972 123.876 119.950 -0.077 0.000 2.202 264 F HA -0.140 4.386 4.527 -0.001 0.000 0.301 264 F C 2.002 177.733 175.800 -0.116 0.000 1.082 264 F CA 1.888 59.838 58.000 -0.083 0.000 1.313 264 F CB 0.154 39.108 39.000 -0.077 0.000 1.024 264 F HN 0.156 nan 8.300 nan 0.000 0.495 265 K N -2.109 118.309 120.400 0.029 0.000 2.021 265 K HA -0.019 4.299 4.320 -0.002 0.000 0.205 265 K C 0.192 176.610 176.600 -0.302 0.000 1.047 265 K CA 1.205 57.421 56.287 -0.118 0.000 0.943 265 K CB -0.155 32.342 32.500 -0.004 0.000 0.725 265 K HN 0.143 nan 8.250 nan 0.000 0.439 266 H N -0.751 118.323 119.070 0.007 0.000 2.935 266 H HA 0.180 4.736 4.556 -0.001 0.000 0.297 266 H C -1.378 173.947 175.328 -0.005 0.000 1.423 266 H CA -1.495 54.549 56.048 -0.007 0.000 1.161 266 H CB 0.990 30.747 29.762 -0.008 0.000 1.841 266 H HN 0.145 nan 8.280 nan 0.000 0.506 267 I N 0.468 121.133 120.570 0.159 0.000 2.357 267 I HA 0.347 4.516 4.170 -0.002 0.000 0.300 267 I C -0.037 176.095 176.117 0.025 0.000 1.159 267 I CA 0.298 61.635 61.300 0.061 0.000 1.339 267 I CB -0.356 37.668 38.000 0.039 0.000 1.458 267 I HN 0.430 nan 8.210 nan 0.000 0.577 268 T N 6.101 120.660 114.554 0.009 0.000 3.824 268 T HA 0.275 4.624 4.350 -0.002 0.000 0.232 268 T C -2.060 172.601 174.700 -0.065 0.000 0.927 268 T CA -0.410 61.678 62.100 -0.019 0.000 1.620 268 T CB 0.752 69.624 68.868 0.007 0.000 0.762 268 T HN 0.511 nan 8.240 nan 0.000 0.619 269 P HA 0.622 nan 4.420 nan 0.000 0.307 269 P C 0.085 177.164 177.300 -0.368 0.000 1.371 269 P CA -0.168 62.825 63.100 -0.178 0.000 0.850 269 P CB 1.173 32.792 31.700 -0.135 0.000 2.144 270 L N -3.755 117.231 121.223 -0.394 0.000 3.617 270 L HA 0.393 4.731 4.340 -0.002 0.000 0.336 270 L C -0.165 176.531 176.870 -0.291 0.000 1.141 270 L CA 0.403 54.860 54.840 -0.639 0.000 1.225 270 L CB 0.405 42.121 42.059 -0.572 0.000 1.725 270 L HN 0.312 nan 8.230 nan 0.000 0.621 271 Q N -0.519 119.172 119.800 -0.182 0.000 2.980 271 Q HA 0.266 4.605 4.340 -0.002 0.000 0.257 271 Q C -1.831 174.120 176.000 -0.082 0.000 0.964 271 Q CA -0.224 55.521 55.803 -0.096 0.000 0.850 271 Q CB 0.833 29.535 28.738 -0.060 0.000 2.032 271 Q HN 0.036 nan 8.270 nan 0.000 0.542 272 E N 1.043 121.209 120.200 -0.057 0.000 2.299 272 E HA 0.282 4.631 4.350 -0.002 0.000 0.260 272 E C -0.852 175.724 176.600 -0.039 0.000 0.944 272 E CA -1.096 55.275 56.400 -0.049 0.000 0.815 272 E CB 1.429 31.107 29.700 -0.037 0.000 1.252 272 E HN 0.696 nan 8.360 nan 0.000 0.418 273 Q N 0.826 120.602 119.800 -0.039 0.000 2.436 273 Q HA -0.075 4.264 4.340 -0.002 0.000 0.326 273 Q C -0.347 175.638 176.000 -0.026 0.000 1.079 273 Q CA 0.878 56.661 55.803 -0.034 0.000 1.049 273 Q CB 0.050 28.768 28.738 -0.034 0.000 1.047 273 Q HN 0.497 nan 8.270 nan 0.000 0.386 274 S N 2.727 118.412 115.700 -0.025 0.000 4.489 274 S HA 0.189 4.658 4.470 -0.002 0.000 0.054 274 S C -1.343 173.245 174.600 -0.021 0.000 0.861 274 S CA -0.084 58.104 58.200 -0.019 0.000 0.867 274 S CB -0.258 62.932 63.200 -0.016 0.000 0.619 274 S HN 0.817 nan 8.310 nan 0.000 0.781 275 K N 0.766 121.151 120.400 -0.026 0.000 3.073 275 K HA 0.273 4.591 4.320 -0.002 0.000 0.300 275 K C -1.622 174.952 176.600 -0.043 0.000 1.082 275 K CA -0.548 55.720 56.287 -0.031 0.000 0.803 275 K CB 0.505 32.985 32.500 -0.034 0.000 1.488 275 K HN 0.243 nan 8.250 nan 0.000 0.372 276 E N 0.967 121.132 120.200 -0.057 0.000 2.366 276 E HA 0.070 4.418 4.350 -0.002 0.000 0.266 276 E C 0.573 177.104 176.600 -0.114 0.000 1.015 276 E CA -0.014 56.341 56.400 -0.075 0.000 0.906 276 E CB 0.823 30.473 29.700 -0.083 0.000 0.979 276 E HN 0.392 nan 8.360 nan 0.000 0.443 277 V N 5.037 124.900 119.914 -0.084 0.000 2.324 277 V HA -0.356 3.763 4.120 -0.002 0.000 0.250 277 V C 2.118 178.108 176.094 -0.174 0.000 1.060 277 V CA 2.367 64.620 62.300 -0.078 0.000 1.042 277 V CB -0.818 31.010 31.823 0.008 0.000 0.650 277 V HN 0.861 nan 8.190 nan 0.000 0.450 278 A N -0.130 122.527 122.820 -0.271 0.000 1.883 278 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 278 A C 2.179 179.270 177.584 -0.823 0.000 1.186 278 A CA 2.142 53.870 52.037 -0.515 0.000 0.624 278 A CB -0.550 18.120 19.000 -0.549 0.000 0.822 278 A HN 0.527 nan 8.150 nan 0.000 0.444 279 I N -1.118 119.011 120.570 -0.736 0.000 2.315 279 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 279 I C 2.756 178.747 176.117 -0.209 0.000 1.117 279 I CA 1.265 62.230 61.300 -0.559 0.000 1.404 279 I CB -0.343 37.489 38.000 -0.281 0.000 1.071 279 I HN 0.292 nan 8.210 nan 0.000 0.419 280 R N 0.563 120.967 120.500 -0.160 0.000 2.092 280 R HA -0.080 4.259 4.340 -0.002 0.000 0.231 280 R C 2.286 178.552 176.300 -0.056 0.000 1.119 280 R CA 1.239 57.293 56.100 -0.076 0.000 0.970 280 R CB -0.209 30.051 30.300 -0.066 0.000 0.864 280 R HN 0.367 nan 8.270 nan 0.000 0.440 281 I N -0.284 120.234 120.570 -0.087 0.000 2.353 281 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 281 I C 2.001 178.104 176.117 -0.023 0.000 1.119 281 I CA 0.887 62.157 61.300 -0.051 0.000 1.417 281 I CB -0.131 37.825 38.000 -0.073 0.000 1.078 281 I HN 0.078 nan 8.210 nan 0.000 0.421 282 F N 1.707 121.536 119.950 -0.201 0.000 2.171 282 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 282 F C 2.496 178.264 175.800 -0.053 0.000 1.090 282 F CA 1.669 59.583 58.000 -0.144 0.000 1.293 282 F CB -0.141 38.765 39.000 -0.158 0.000 1.013 282 F HN 0.048 nan 8.300 nan 0.000 0.486 283 Q N -0.610 119.246 119.800 0.093 0.000 2.187 283 Q HA -0.024 4.315 4.340 -0.002 0.000 0.199 283 Q C 2.487 178.519 176.000 0.054 0.000 0.957 283 Q CA 1.047 56.901 55.803 0.086 0.000 0.857 283 Q CB -0.570 28.232 28.738 0.107 0.000 0.929 283 Q HN 0.534 nan 8.270 nan 0.000 0.453 284 G N -0.049 108.758 108.800 0.013 0.000 2.443 284 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 284 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 284 G C 1.360 176.282 174.900 0.036 0.000 1.131 284 G CA 0.640 45.757 45.100 0.028 0.000 0.775 284 G HN 0.351 nan 8.290 nan 0.000 0.547 285 C N 0.077 119.333 119.300 -0.074 0.000 2.435 285 C HA 0.005 4.464 4.460 -0.002 0.000 0.279 285 C C 2.902 177.815 174.990 -0.129 0.000 1.321 285 C CA 0.745 59.691 59.018 -0.120 0.000 1.752 285 C CB -0.688 26.911 27.740 -0.234 0.000 1.959 285 C HN 0.515 nan 8.230 nan 0.000 0.500 286 Q N -0.506 119.205 119.800 -0.148 0.000 2.049 286 Q HA -0.144 4.195 4.340 -0.002 0.000 0.198 286 Q C 2.042 177.980 176.000 -0.103 0.000 0.971 286 Q CA 1.433 57.172 55.803 -0.107 0.000 0.833 286 Q CB -0.389 28.335 28.738 -0.024 0.000 0.896 286 Q HN 0.741 nan 8.270 nan 0.000 0.434 287 F N 1.977 121.850 119.950 -0.128 0.000 2.063 287 F HA -0.326 4.200 4.527 -0.003 0.000 0.298 287 F C 2.482 178.136 175.800 -0.242 0.000 1.109 287 F CA 2.022 59.894 58.000 -0.214 0.000 1.212 287 F CB -0.020 38.974 39.000 -0.010 0.000 0.973 287 F HN -0.077 nan 8.300 nan 0.000 0.480 288 R N 0.452 120.994 120.500 0.069 0.000 2.092 288 R HA -0.115 4.224 4.340 -0.002 0.000 0.231 288 R C 2.431 178.643 176.300 -0.148 0.000 1.119 288 R CA 1.786 57.886 56.100 -0.000 0.000 0.970 288 R CB -1.257 29.089 30.300 0.076 0.000 0.864 288 R HN 0.349 nan 8.270 nan 0.000 0.440 289 S N -0.717 114.887 115.700 -0.161 0.000 2.370 289 S HA -0.091 4.378 4.470 -0.002 0.000 0.226 289 S C 1.841 176.300 174.600 -0.235 0.000 1.033 289 S CA 1.501 59.591 58.200 -0.182 0.000 1.011 289 S CB -0.341 62.757 63.200 -0.170 0.000 0.852 289 S HN 0.215 nan 8.310 nan 0.000 0.457 290 V N 1.578 121.281 119.914 -0.352 0.000 2.427 290 V HA -0.107 4.012 4.120 -0.002 0.000 0.248 290 V C 2.491 178.377 176.094 -0.347 0.000 1.051 290 V CA 1.928 63.997 62.300 -0.386 0.000 1.048 290 V CB -0.667 30.782 31.823 -0.623 0.000 0.666 290 V HN 0.528 nan 8.190 nan 0.000 0.456 291 E N 0.094 120.054 120.200 -0.401 0.000 2.051 291 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 291 E C 2.353 178.855 176.600 -0.162 0.000 0.991 291 E CA 1.309 57.536 56.400 -0.287 0.000 0.799 291 E CB -0.285 29.264 29.700 -0.253 0.000 0.748 291 E HN 0.595 nan 8.360 nan 0.000 0.449 292 A N 0.834 123.574 122.820 -0.133 0.000 1.933 292 A HA -0.149 4.169 4.320 -0.002 0.000 0.218 292 A C 2.457 180.010 177.584 -0.052 0.000 1.175 292 A CA 1.088 53.089 52.037 -0.061 0.000 0.628 292 A CB -0.644 18.313 19.000 -0.070 0.000 0.814 292 A HN 0.127 nan 8.150 nan 0.000 0.444 293 V N -0.272 119.580 119.914 -0.103 0.000 2.324 293 V HA -0.295 3.824 4.120 -0.002 0.000 0.250 293 V C 2.745 178.795 176.094 -0.074 0.000 1.060 293 V CA 2.298 64.544 62.300 -0.090 0.000 1.042 293 V CB -0.700 31.049 31.823 -0.122 0.000 0.650 293 V HN 0.528 nan 8.190 nan 0.000 0.450 294 Q N -0.105 119.637 119.800 -0.096 0.000 2.167 294 Q HA -0.147 4.191 4.340 -0.002 0.000 0.202 294 Q C 2.212 178.156 176.000 -0.093 0.000 0.970 294 Q CA 1.473 57.221 55.803 -0.092 0.000 0.855 294 Q CB -0.272 28.402 28.738 -0.107 0.000 0.911 294 Q HN 0.785 nan 8.270 nan 0.000 0.438 295 E N -0.534 119.615 120.200 -0.085 0.000 2.107 295 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 295 E C 1.934 178.448 176.600 -0.143 0.000 0.982 295 E CA 0.689 56.992 56.400 -0.161 0.000 0.809 295 E CB -0.067 29.568 29.700 -0.108 0.000 0.756 295 E HN 0.338 nan 8.360 nan 0.000 0.459 296 I N 1.519 122.131 120.570 0.070 0.000 2.315 296 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 296 I C 2.298 178.444 176.117 0.048 0.000 1.117 296 I CA 1.102 62.509 61.300 0.178 0.000 1.404 296 I CB -0.336 37.738 38.000 0.124 0.000 1.071 296 I HN 0.075 nan 8.210 nan 0.000 0.419 297 T N -0.199 114.338 114.554 -0.027 0.000 2.746 297 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 297 T C 1.798 176.449 174.700 -0.083 0.000 1.039 297 T CA 1.493 63.557 62.100 -0.059 0.000 1.142 297 T CB -0.194 68.650 68.868 -0.040 0.000 0.866 297 T HN 0.249 nan 8.240 nan 0.000 0.444 298 E N 0.126 120.270 120.200 -0.092 0.000 2.106 298 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 298 E C 1.783 178.313 176.600 -0.117 0.000 0.984 298 E CA 0.805 57.139 56.400 -0.109 0.000 0.806 298 E CB -0.330 29.283 29.700 -0.145 0.000 0.750 298 E HN 0.610 nan 8.360 nan 0.000 0.458 299 Y N 0.309 120.454 120.300 -0.258 0.000 2.200 299 Y HA -0.101 4.447 4.550 -0.002 0.000 0.290 299 Y C 2.007 177.812 175.900 -0.160 0.000 1.137 299 Y CA 1.553 59.527 58.100 -0.210 0.000 1.163 299 Y CB -0.803 37.575 38.460 -0.136 0.000 0.988 299 Y HN 0.086 nan 8.280 nan 0.000 0.518 300 A N 0.570 123.200 122.820 -0.316 0.000 1.927 300 A HA -0.296 4.023 4.320 -0.002 0.000 0.220 300 A C 2.199 179.427 177.584 -0.594 0.000 1.185 300 A CA 2.290 53.919 52.037 -0.680 0.000 0.639 300 A CB -0.729 17.713 19.000 -0.931 0.000 0.820 300 A HN 0.540 nan 8.150 nan 0.000 0.451 301 K N 0.220 120.462 120.400 -0.264 0.000 2.360 301 K HA -0.098 4.221 4.320 -0.002 0.000 0.201 301 K C 1.989 178.570 176.600 -0.033 0.000 1.046 301 K CA 1.357 57.629 56.287 -0.026 0.000 0.945 301 K CB -0.113 32.391 32.500 0.008 0.000 0.750 301 K HN 0.706 nan 8.250 nan 0.000 0.464 302 S N -0.006 115.605 115.700 -0.149 0.000 2.548 302 S HA 0.127 4.596 4.470 -0.002 0.000 0.215 302 S C 0.667 175.286 174.600 0.031 0.000 0.976 302 S CA -0.373 57.798 58.200 -0.048 0.000 0.908 302 S CB -0.110 62.994 63.200 -0.161 0.000 0.781 302 S HN 0.070 nan 8.310 nan 0.000 0.519 303 I N 3.482 123.967 120.570 -0.142 0.000 2.436 303 I HA 0.245 4.414 4.170 -0.002 0.000 0.289 303 I C -2.462 173.695 176.117 0.067 0.000 1.083 303 I CA -2.324 58.942 61.300 -0.057 0.000 1.372 303 I CB 0.436 38.357 38.000 -0.132 0.000 1.408 303 I HN -0.026 nan 8.210 nan 0.000 0.516 304 P HA -0.029 nan 4.420 nan 0.000 0.260 304 P C 0.890 178.227 177.300 0.062 0.000 1.172 304 P CA 0.905 64.018 63.100 0.021 0.000 0.760 304 P CB 0.553 32.236 31.700 -0.029 0.000 0.773 305 G N 2.617 111.451 108.800 0.057 0.000 2.284 305 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.230 305 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.230 305 G C 0.925 175.870 174.900 0.075 0.000 1.021 305 G CA 0.209 45.341 45.100 0.055 0.000 0.619 305 G HN 0.483 nan 8.290 nan 0.000 0.510 306 F N 2.276 122.217 119.950 -0.015 0.000 2.069 306 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 306 F C 2.818 178.609 175.800 -0.014 0.000 1.113 306 F CA 3.399 61.390 58.000 -0.015 0.000 1.214 306 F CB -0.350 38.635 39.000 -0.025 0.000 0.978 306 F HN 0.529 nan 8.300 nan 0.000 0.474 307 V N -1.417 118.553 119.914 0.095 0.000 3.305 307 V HA -0.116 4.003 4.120 -0.002 0.000 0.269 307 V C 1.340 177.390 176.094 -0.073 0.000 1.157 307 V CA 1.822 64.121 62.300 -0.001 0.000 1.157 307 V CB -0.978 30.894 31.823 0.081 0.000 0.772 307 V HN 0.384 nan 8.190 nan 0.000 0.498 308 N N 0.465 119.122 118.700 -0.071 0.000 2.336 308 N HA 0.294 5.033 4.740 -0.002 0.000 0.189 308 N C 0.520 175.969 175.510 -0.102 0.000 1.113 308 N CA 0.141 53.151 53.050 -0.067 0.000 0.858 308 N CB 0.311 38.777 38.487 -0.036 0.000 0.970 308 N HN 0.476 nan 8.380 nan 0.000 0.471 309 L N 0.903 122.019 121.223 -0.179 0.000 2.453 309 L HA 0.092 4.431 4.340 -0.002 0.000 0.261 309 L C 1.074 177.840 176.870 -0.173 0.000 1.179 309 L CA -0.493 54.234 54.840 -0.189 0.000 0.813 309 L CB 0.511 42.392 42.059 -0.297 0.000 1.110 309 L HN 0.082 nan 8.230 nan 0.000 0.466 310 D N 1.147 121.472 120.400 -0.125 0.000 2.571 310 D HA -0.088 4.551 4.640 -0.002 0.000 0.231 310 D C 1.034 177.261 176.300 -0.121 0.000 1.133 310 D CA 0.105 54.047 54.000 -0.098 0.000 0.862 310 D CB 0.943 41.702 40.800 -0.070 0.000 1.179 310 D HN 0.344 nan 8.370 nan 0.000 0.474 311 L N 4.298 125.466 121.223 -0.092 0.000 2.013 311 L HA -0.264 4.075 4.340 -0.002 0.000 0.212 311 L C 2.389 179.217 176.870 -0.070 0.000 1.073 311 L CA 1.228 56.019 54.840 -0.083 0.000 0.753 311 L CB -0.602 41.427 42.059 -0.050 0.000 0.890 311 L HN 0.500 nan 8.230 nan 0.000 0.432 312 N N -0.245 118.426 118.700 -0.049 0.000 2.120 312 N HA -0.189 4.549 4.740 -0.002 0.000 0.188 312 N C 1.463 176.957 175.510 -0.028 0.000 1.024 312 N CA 1.618 54.651 53.050 -0.028 0.000 0.852 312 N CB -0.406 38.071 38.487 -0.016 0.000 1.003 312 N HN 0.391 nan 8.380 nan 0.000 0.424 313 D N 1.222 121.591 120.400 -0.053 0.000 2.144 313 D HA -0.099 4.540 4.640 -0.002 0.000 0.200 313 D C 2.000 178.258 176.300 -0.069 0.000 0.978 313 D CA 0.730 54.701 54.000 -0.049 0.000 0.833 313 D CB -0.214 40.544 40.800 -0.071 0.000 0.961 313 D HN 0.367 nan 8.370 nan 0.000 0.470 314 Q N 0.115 119.812 119.800 -0.172 0.000 2.061 314 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 314 Q C 2.336 178.373 176.000 0.062 0.000 0.984 314 Q CA 1.008 56.677 55.803 -0.224 0.000 0.846 314 Q CB -0.011 28.516 28.738 -0.351 0.000 0.902 314 Q HN 0.155 nan 8.270 nan 0.000 0.421 315 V N 0.313 120.242 119.914 0.025 0.000 2.343 315 V HA -0.265 3.853 4.120 -0.002 0.000 0.247 315 V C 2.163 178.285 176.094 0.047 0.000 1.051 315 V CA 2.161 64.483 62.300 0.037 0.000 1.036 315 V CB -0.751 31.075 31.823 0.004 0.000 0.654 315 V HN 0.446 nan 8.190 nan 0.000 0.451 316 T N 0.335 114.932 114.554 0.072 0.000 2.777 316 T HA -0.079 4.269 4.350 -0.002 0.000 0.266 316 T C 1.889 176.717 174.700 0.213 0.000 1.040 316 T CA 1.404 63.595 62.100 0.152 0.000 1.141 316 T CB -0.260 68.706 68.868 0.163 0.000 0.868 316 T HN 0.290 nan 8.240 nan 0.000 0.444 317 L N 0.283 121.613 121.223 0.178 0.000 2.046 317 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 317 L C 2.418 179.397 176.870 0.182 0.000 1.077 317 L CA 0.764 55.732 54.840 0.213 0.000 0.747 317 L CB -0.560 41.670 42.059 0.284 0.000 0.896 317 L HN 0.212 nan 8.230 nan 0.000 0.432 318 L N 0.115 121.438 121.223 0.166 0.000 2.027 318 L HA -0.203 4.136 4.340 -0.002 0.000 0.206 318 L C 2.562 179.410 176.870 -0.036 0.000 1.074 318 L CA 1.658 56.540 54.840 0.070 0.000 0.745 318 L CB -0.973 41.136 42.059 0.084 0.000 0.898 318 L HN 0.204 nan 8.230 nan 0.000 0.433 319 K N -1.355 118.993 120.400 -0.087 0.000 2.074 319 K HA -0.245 4.073 4.320 -0.002 0.000 0.209 319 K C 2.074 178.413 176.600 -0.435 0.000 1.048 319 K CA 1.993 58.104 56.287 -0.294 0.000 0.926 319 K CB -0.216 32.059 32.500 -0.374 0.000 0.713 319 K HN 0.291 nan 8.250 nan 0.000 0.444 320 Y N -1.301 118.937 120.300 -0.104 0.000 2.510 320 Y HA 0.127 4.676 4.550 -0.002 0.000 0.273 320 Y C 2.204 178.032 175.900 -0.120 0.000 1.119 320 Y CA 0.611 58.629 58.100 -0.136 0.000 1.286 320 Y CB 0.339 38.755 38.460 -0.073 0.000 1.061 320 Y HN 0.178 nan 8.280 nan 0.000 0.542 321 G N -1.040 107.782 108.800 0.037 0.000 2.603 321 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.214 321 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.214 321 G C 1.635 176.488 174.900 -0.077 0.000 1.140 321 G CA 0.483 45.578 45.100 -0.008 0.000 0.800 321 G HN 0.198 nan 8.290 nan 0.000 0.533 322 V N 0.800 120.660 119.914 -0.089 0.000 2.332 322 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 322 V C 2.549 178.551 176.094 -0.153 0.000 1.055 322 V CA 2.136 64.375 62.300 -0.101 0.000 1.038 322 V CB -0.560 31.210 31.823 -0.087 0.000 0.651 322 V HN 0.392 nan 8.190 nan 0.000 0.450 323 H N 0.209 119.050 119.070 -0.382 0.000 2.321 323 H HA -0.109 4.446 4.556 -0.002 0.000 0.300 323 H C 2.375 177.191 175.328 -0.854 0.000 1.087 323 H CA 1.809 57.458 56.048 -0.665 0.000 1.319 323 H CB -0.171 29.289 29.762 -0.504 0.000 1.379 323 H HN 0.530 nan 8.280 nan 0.000 0.501 324 E N -0.256 119.735 120.200 -0.347 0.000 2.110 324 E HA -0.129 4.219 4.350 -0.002 0.000 0.193 324 E C 2.123 178.538 176.600 -0.308 0.000 0.988 324 E CA 1.125 57.345 56.400 -0.301 0.000 0.804 324 E CB -0.062 29.543 29.700 -0.158 0.000 0.745 324 E HN 0.421 nan 8.360 nan 0.000 0.458 325 I N 0.735 121.143 120.570 -0.271 0.000 2.286 325 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 325 I C 2.253 178.220 176.117 -0.251 0.000 1.104 325 I CA 0.905 62.070 61.300 -0.225 0.000 1.397 325 I CB -0.122 37.783 38.000 -0.159 0.000 1.072 325 I HN 0.080 nan 8.210 nan 0.000 0.417 326 I N -0.248 120.117 120.570 -0.343 0.000 2.226 326 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 326 I C 2.363 178.383 176.117 -0.162 0.000 1.100 326 I CA 1.474 62.596 61.300 -0.297 0.000 1.374 326 I CB -0.432 37.323 38.000 -0.408 0.000 1.057 326 I HN 0.193 nan 8.210 nan 0.000 0.413 327 Y N 0.775 120.954 120.300 -0.202 0.000 2.263 327 Y HA -0.134 4.415 4.550 -0.002 0.000 0.292 327 Y C 2.906 178.732 175.900 -0.123 0.000 1.130 327 Y CA 0.801 58.781 58.100 -0.200 0.000 1.179 327 Y CB -1.751 36.510 38.460 -0.333 0.000 0.998 327 Y HN 0.136 nan 8.280 nan 0.000 0.532 328 T N 0.197 114.727 114.554 -0.040 0.000 2.684 328 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 328 T C 1.968 176.657 174.700 -0.019 0.000 1.036 328 T CA 1.700 63.763 62.100 -0.061 0.000 1.148 328 T CB -0.327 68.535 68.868 -0.010 0.000 0.863 328 T HN 0.275 nan 8.240 nan 0.000 0.436 329 M N 0.114 119.689 119.600 -0.043 0.000 2.492 329 M HA 0.137 4.616 4.480 -0.002 0.000 0.262 329 M C 2.040 178.327 176.300 -0.022 0.000 1.090 329 M CA 0.603 55.868 55.300 -0.059 0.000 1.110 329 M CB -0.265 32.205 32.600 -0.216 0.000 1.407 329 M HN 0.148 nan 8.290 nan 0.000 0.470 330 L N 0.700 121.924 121.223 0.001 0.000 2.217 330 L HA 0.068 4.407 4.340 -0.002 0.000 0.211 330 L C 2.482 179.367 176.870 0.024 0.000 1.107 330 L CA 1.262 56.104 54.840 0.004 0.000 0.783 330 L CB -0.558 41.504 42.059 0.006 0.000 0.919 330 L HN 0.180 nan 8.230 nan 0.000 0.442 331 A N -1.511 121.348 122.820 0.065 0.000 2.019 331 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 331 A C 2.355 180.013 177.584 0.123 0.000 1.164 331 A CA 1.790 53.883 52.037 0.094 0.000 0.644 331 A CB -0.719 18.359 19.000 0.129 0.000 0.805 331 A HN 0.495 nan 8.150 nan 0.000 0.449 332 S N -0.205 115.568 115.700 0.122 0.000 2.423 332 S HA 0.010 4.479 4.470 -0.002 0.000 0.231 332 S C 1.260 175.926 174.600 0.109 0.000 1.014 332 S CA 1.018 59.292 58.200 0.123 0.000 0.965 332 S CB -0.232 63.036 63.200 0.113 0.000 0.785 332 S HN 0.565 nan 8.310 nan 0.000 0.495 333 L N 0.169 121.448 121.223 0.094 0.000 2.700 333 L HA 0.385 4.724 4.340 -0.002 0.000 0.234 333 L C 0.050 177.011 176.870 0.152 0.000 1.156 333 L CA 0.138 55.046 54.840 0.113 0.000 0.946 333 L CB -0.457 41.651 42.059 0.082 0.000 1.216 333 L HN 0.253 nan 8.230 nan 0.000 0.493 334 M N 0.609 120.298 119.600 0.149 0.000 2.662 334 M HA 0.353 4.832 4.480 -0.002 0.000 0.310 334 M C -0.722 175.725 176.300 0.244 0.000 1.204 334 M CA -0.565 54.860 55.300 0.209 0.000 0.891 334 M CB 2.413 35.081 32.600 0.113 0.000 1.732 334 M HN 0.049 nan 8.290 nan 0.000 0.467 335 N N 0.057 118.953 118.700 0.327 0.000 2.761 335 N HA 0.369 5.107 4.740 -0.002 0.000 0.283 335 N C -0.249 175.426 175.510 0.276 0.000 1.377 335 N CA -1.058 52.144 53.050 0.254 0.000 0.791 335 N CB 0.482 39.106 38.487 0.228 0.000 1.540 335 N HN 0.626 nan 8.380 nan 0.000 0.539 336 K N -1.638 118.875 120.400 0.188 0.000 2.442 336 K HA -0.050 4.269 4.320 -0.002 0.000 0.198 336 K C -0.518 176.138 176.600 0.093 0.000 1.044 336 K CA 1.344 57.719 56.287 0.148 0.000 0.948 336 K CB -0.159 32.394 32.500 0.087 0.000 0.762 336 K HN 0.417 nan 8.250 nan 0.000 0.472 337 D N 0.366 120.854 120.400 0.147 0.000 2.433 337 D HA 0.198 4.837 4.640 -0.002 0.000 0.211 337 D C 0.491 176.861 176.300 0.116 0.000 1.114 337 D CA 0.505 54.571 54.000 0.110 0.000 0.837 337 D CB 1.336 42.245 40.800 0.181 0.000 0.984 337 D HN 0.440 nan 8.370 nan 0.000 0.505 338 G N -0.504 108.399 108.800 0.171 0.000 2.315 338 G HA2 0.367 4.326 3.960 -0.002 0.000 0.294 338 G HA3 0.367 4.326 3.960 -0.002 0.000 0.294 338 G C -2.106 172.845 174.900 0.085 0.000 1.300 338 G CA -0.398 44.598 45.100 -0.175 0.000 0.843 338 G HN 0.027 nan 8.290 nan 0.000 0.527 339 V N 0.017 119.754 119.914 -0.295 0.000 2.841 339 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 339 V C -0.587 175.470 176.094 -0.061 0.000 1.090 339 V CA -0.909 61.381 62.300 -0.017 0.000 0.930 339 V CB 1.691 33.534 31.823 0.033 0.000 1.014 339 V HN 0.804 nan 8.190 nan 0.000 0.425 340 L N 6.981 128.302 121.223 0.164 0.000 2.367 340 L HA 0.501 4.840 4.340 -0.002 0.000 0.275 340 L C 0.127 177.070 176.870 0.122 0.000 1.129 340 L CA 0.048 55.020 54.840 0.221 0.000 0.839 340 L CB 0.950 43.147 42.059 0.230 0.000 1.133 340 L HN 0.678 nan 8.230 nan 0.000 0.453 341 I N -1.019 119.625 120.570 0.124 0.000 3.067 341 I HA 0.523 4.692 4.170 -0.002 0.000 0.312 341 I C 0.401 176.573 176.117 0.092 0.000 1.073 341 I CA -0.890 60.463 61.300 0.088 0.000 1.016 341 I CB 1.951 39.994 38.000 0.072 0.000 1.227 341 I HN 0.538 nan 8.210 nan 0.000 0.456 342 S N 1.524 117.268 115.700 0.073 0.000 3.628 342 S HA -0.192 4.277 4.470 -0.002 0.000 0.373 342 S C 0.283 174.927 174.600 0.074 0.000 0.968 342 S CA 1.347 59.588 58.200 0.068 0.000 1.215 342 S CB -1.696 61.536 63.200 0.054 0.000 0.912 342 S HN 0.947 nan 8.310 nan 0.000 0.495 343 E N -1.311 118.933 120.200 0.073 0.000 2.297 343 E HA -0.218 4.131 4.350 -0.002 0.000 0.228 343 E C 0.951 177.598 176.600 0.078 0.000 1.213 343 E CA 0.795 57.235 56.400 0.067 0.000 0.712 343 E CB -1.797 27.938 29.700 0.057 0.000 1.202 343 E HN 1.559 nan 8.360 nan 0.000 0.376 344 G N -0.385 108.474 108.800 0.098 0.000 2.162 344 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.260 344 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.260 344 G C 0.726 175.698 174.900 0.121 0.000 0.976 344 G CA 0.610 45.780 45.100 0.115 0.000 0.655 344 G HN 0.405 nan 8.290 nan 0.000 0.533 345 Q N -0.323 119.545 119.800 0.115 0.000 2.269 345 Q HA 0.204 4.543 4.340 -0.002 0.000 0.201 345 Q C 1.517 177.617 176.000 0.167 0.000 0.946 345 Q CA 1.271 57.145 55.803 0.119 0.000 0.877 345 Q CB 0.474 29.267 28.738 0.090 0.000 0.963 345 Q HN 0.701 nan 8.270 nan 0.000 0.472 346 G N -0.092 108.817 108.800 0.182 0.000 2.569 346 G HA2 0.520 4.479 3.960 -0.002 0.000 0.300 346 G HA3 0.520 4.479 3.960 -0.002 0.000 0.300 346 G C -1.890 173.199 174.900 0.315 0.000 1.269 346 G CA -0.471 44.778 45.100 0.248 0.000 0.959 346 G HN 0.077 nan 8.290 nan 0.000 0.478 347 F N 1.052 121.102 119.950 0.167 0.000 2.617 347 F HA 0.663 5.188 4.527 -0.002 0.000 0.325 347 F C -0.497 175.410 175.800 0.179 0.000 1.179 347 F CA -1.060 57.032 58.000 0.154 0.000 0.965 347 F CB 2.099 41.173 39.000 0.123 0.000 1.232 347 F HN 0.457 nan 8.300 nan 0.000 0.461 348 M N 6.332 125.743 119.600 -0.314 0.000 2.268 348 M HA 0.401 4.880 4.480 -0.002 0.000 0.344 348 M C -0.379 175.703 176.300 -0.362 0.000 1.106 348 M CA -0.508 54.720 55.300 -0.120 0.000 1.010 348 M CB 1.603 34.242 32.600 0.065 0.000 1.649 348 M HN 0.768 nan 8.290 nan 0.000 0.443 349 T N 1.128 115.632 114.554 -0.082 0.000 2.907 349 T HA 0.223 4.572 4.350 -0.002 0.000 0.298 349 T C 0.908 175.546 174.700 -0.103 0.000 1.017 349 T CA -0.488 61.575 62.100 -0.063 0.000 1.118 349 T CB 1.073 70.030 68.868 0.148 0.000 0.948 349 T HN 0.963 nan 8.240 nan 0.000 0.531 350 R N 1.028 121.322 120.500 -0.343 0.000 2.120 350 R HA -0.148 4.191 4.340 -0.002 0.000 0.234 350 R C 2.112 178.251 176.300 -0.268 0.000 1.123 350 R CA 1.718 57.404 56.100 -0.690 0.000 0.975 350 R CB -0.320 29.269 30.300 -1.185 0.000 0.866 350 R HN 0.861 nan 8.270 nan 0.000 0.446 351 E N 0.078 120.215 120.200 -0.105 0.000 2.058 351 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 351 E C 1.529 178.185 176.600 0.094 0.000 0.997 351 E CA 1.612 58.014 56.400 0.003 0.000 0.801 351 E CB -0.424 29.309 29.700 0.054 0.000 0.746 351 E HN 0.397 nan 8.360 nan 0.000 0.450 352 F N 0.594 120.536 119.950 -0.013 0.000 2.113 352 F HA -0.068 4.458 4.527 -0.002 0.000 0.297 352 F C 1.821 177.630 175.800 0.015 0.000 1.103 352 F CA 1.329 59.337 58.000 0.012 0.000 1.248 352 F CB -0.525 38.488 39.000 0.021 0.000 0.999 352 F HN 0.054 nan 8.300 nan 0.000 0.475 353 L N 0.222 121.364 121.223 -0.134 0.000 2.079 353 L HA -0.261 4.078 4.340 -0.002 0.000 0.210 353 L C 2.501 179.308 176.870 -0.105 0.000 1.081 353 L CA 1.918 56.654 54.840 -0.175 0.000 0.752 353 L CB -0.656 41.438 42.059 0.059 0.000 0.896 353 L HN 0.137 nan 8.230 nan 0.000 0.433 354 K N 0.062 120.426 120.400 -0.059 0.000 2.155 354 K HA -0.129 4.190 4.320 -0.002 0.000 0.203 354 K C 2.163 178.751 176.600 -0.020 0.000 1.052 354 K CA 1.350 57.627 56.287 -0.018 0.000 0.948 354 K CB 0.003 32.489 32.500 -0.024 0.000 0.728 354 K HN 0.319 nan 8.250 nan 0.000 0.448 355 S N 0.449 116.127 115.700 -0.036 0.000 2.515 355 S HA 0.021 4.490 4.470 -0.002 0.000 0.231 355 S C 0.685 175.264 174.600 -0.035 0.000 0.987 355 S CA -0.087 58.111 58.200 -0.003 0.000 0.936 355 S CB -0.617 62.626 63.200 0.072 0.000 0.766 355 S HN 0.179 nan 8.310 nan 0.000 0.528 356 L N 2.908 124.065 121.223 -0.109 0.000 2.514 356 L HA 0.110 4.449 4.340 -0.002 0.000 0.280 356 L C 0.983 177.873 176.870 0.034 0.000 1.223 356 L CA -0.439 54.355 54.840 -0.077 0.000 0.864 356 L CB 0.121 42.124 42.059 -0.094 0.000 1.118 356 L HN 0.417 nan 8.230 nan 0.000 0.494 357 R N 2.499 123.037 120.500 0.063 0.000 2.566 357 R HA -0.106 4.233 4.340 -0.002 0.000 0.273 357 R C 0.918 177.282 176.300 0.107 0.000 0.981 357 R CA -0.035 56.118 56.100 0.088 0.000 1.091 357 R CB 0.235 30.594 30.300 0.098 0.000 0.924 357 R HN 0.586 nan 8.270 nan 0.000 0.411 358 K N 3.467 123.897 120.400 0.049 0.000 2.298 358 K HA -0.295 4.024 4.320 -0.002 0.000 0.206 358 K C -0.808 175.782 176.600 -0.018 0.000 0.807 358 K CA 3.053 59.347 56.287 0.012 0.000 1.023 358 K CB -1.143 31.353 32.500 -0.008 0.000 1.086 358 K HN 0.817 nan 8.250 nan 0.000 0.566 359 P HA -0.186 nan 4.420 nan 0.000 0.214 359 P C 1.353 178.535 177.300 -0.196 0.000 1.163 359 P CA 1.958 64.918 63.100 -0.234 0.000 0.883 359 P CB -0.209 31.211 31.700 -0.467 0.000 0.788 360 F N 0.577 120.522 119.950 -0.009 0.000 2.186 360 F HA 0.005 4.531 4.527 -0.002 0.000 0.299 360 F C 2.840 178.688 175.800 0.080 0.000 1.090 360 F CA 1.616 59.617 58.000 0.002 0.000 1.307 360 F CB -1.747 37.197 39.000 -0.094 0.000 1.019 360 F HN -0.018 nan 8.300 nan 0.000 0.489 361 G N 0.655 109.573 108.800 0.196 0.000 2.480 361 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.216 361 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.216 361 G C 0.883 175.863 174.900 0.133 0.000 1.200 361 G CA 1.177 46.350 45.100 0.122 0.000 0.782 361 G HN 0.458 nan 8.290 nan 0.000 0.554 362 D N -0.741 119.715 120.400 0.094 0.000 2.358 362 D HA 0.030 4.669 4.640 -0.002 0.000 0.241 362 D C 1.362 177.695 176.300 0.055 0.000 1.094 362 D CA -0.101 53.932 54.000 0.054 0.000 0.907 362 D CB -0.267 40.532 40.800 -0.003 0.000 0.893 362 D HN 0.301 nan 8.370 nan 0.000 0.528 363 F N -0.308 119.640 119.950 -0.003 0.000 2.656 363 F HA 0.324 4.850 4.527 -0.002 0.000 0.291 363 F C 1.768 177.570 175.800 0.004 0.000 1.122 363 F CA 0.262 58.247 58.000 -0.025 0.000 1.427 363 F CB 0.365 39.391 39.000 0.043 0.000 1.125 363 F HN -0.109 nan 8.300 nan 0.000 0.583 364 M N -0.597 119.178 119.600 0.292 0.000 2.657 364 M HA 0.082 4.561 4.480 -0.002 0.000 0.262 364 M C 1.965 178.419 176.300 0.258 0.000 1.213 364 M CA 0.729 56.177 55.300 0.247 0.000 1.182 364 M CB -0.248 32.512 32.600 0.267 0.000 1.303 364 M HN -0.070 nan 8.290 nan 0.000 0.501 365 E N 0.662 121.007 120.200 0.242 0.000 2.085 365 E HA -0.141 4.207 4.350 -0.002 0.000 0.194 365 E C -1.038 175.685 176.600 0.206 0.000 0.994 365 E CA 1.840 58.397 56.400 0.262 0.000 0.801 365 E CB -1.279 28.502 29.700 0.135 0.000 0.743 365 E HN 0.237 nan 8.360 nan 0.000 0.453 366 P HA -0.121 nan 4.420 nan 0.000 0.219 366 P C 0.621 177.946 177.300 0.042 0.000 1.146 366 P CA 1.583 64.709 63.100 0.044 0.000 0.808 366 P CB 0.098 31.772 31.700 -0.044 0.000 0.779 367 K N -1.746 118.637 120.400 -0.028 0.000 2.155 367 K HA 0.005 4.324 4.320 -0.002 0.000 0.203 367 K C 1.626 178.199 176.600 -0.046 0.000 1.052 367 K CA 1.203 57.424 56.287 -0.110 0.000 0.948 367 K CB -1.063 31.258 32.500 -0.298 0.000 0.728 367 K HN 0.130 nan 8.250 nan 0.000 0.448 368 F N 1.408 121.400 119.950 0.069 0.000 2.186 368 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 368 F C 1.892 177.735 175.800 0.071 0.000 1.090 368 F CA 1.173 59.214 58.000 0.068 0.000 1.307 368 F CB -0.224 38.805 39.000 0.049 0.000 1.019 368 F HN 0.087 nan 8.300 nan 0.000 0.489 369 E N -0.568 119.784 120.200 0.252 0.000 2.110 369 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 369 E C 1.957 178.647 176.600 0.151 0.000 0.988 369 E CA 1.396 57.899 56.400 0.172 0.000 0.804 369 E CB -0.382 29.402 29.700 0.140 0.000 0.745 369 E HN 0.422 nan 8.360 nan 0.000 0.458 370 F N 1.248 121.231 119.950 0.055 0.000 2.128 370 F HA -0.050 4.476 4.527 -0.002 0.000 0.295 370 F C 2.155 178.008 175.800 0.088 0.000 1.100 370 F CA 1.300 59.330 58.000 0.050 0.000 1.260 370 F CB -0.362 38.633 39.000 -0.008 0.000 1.009 370 F HN -0.052 nan 8.300 nan 0.000 0.476 371 A N -0.003 122.758 122.820 -0.098 0.000 1.933 371 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 371 A C 2.297 179.853 177.584 -0.047 0.000 1.175 371 A CA 1.896 53.866 52.037 -0.111 0.000 0.628 371 A CB -1.393 17.620 19.000 0.022 0.000 0.814 371 A HN 0.301 nan 8.150 nan 0.000 0.444 372 V N 0.072 119.994 119.914 0.014 0.000 2.295 372 V HA -0.273 3.846 4.120 -0.002 0.000 0.246 372 V C 2.450 178.527 176.094 -0.028 0.000 1.049 372 V CA 2.394 64.710 62.300 0.027 0.000 1.024 372 V CB -0.620 31.241 31.823 0.064 0.000 0.648 372 V HN 0.552 nan 8.190 nan 0.000 0.447 373 K N -1.053 119.310 120.400 -0.062 0.000 2.148 373 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 373 K C 2.063 178.594 176.600 -0.115 0.000 1.050 373 K CA 1.556 57.798 56.287 -0.074 0.000 0.942 373 K CB -0.256 32.214 32.500 -0.049 0.000 0.724 373 K HN 0.427 nan 8.250 nan 0.000 0.446 374 F N 2.536 122.235 119.950 -0.418 0.000 2.128 374 F HA -0.108 4.418 4.527 -0.002 0.000 0.295 374 F C 1.624 177.285 175.800 -0.233 0.000 1.100 374 F CA 1.251 59.003 58.000 -0.413 0.000 1.260 374 F CB -0.104 38.472 39.000 -0.706 0.000 1.009 374 F HN -0.005 nan 8.300 nan 0.000 0.476 375 N N 0.740 119.420 118.700 -0.034 0.000 2.443 375 N HA -0.110 4.628 4.740 -0.002 0.000 0.184 375 N C 1.692 177.124 175.510 -0.128 0.000 1.037 375 N CA 1.003 54.015 53.050 -0.063 0.000 0.896 375 N CB -0.603 37.902 38.487 0.029 0.000 0.959 375 N HN 0.390 nan 8.380 nan 0.000 0.442 376 A N 0.168 122.904 122.820 -0.140 0.000 2.168 376 A HA 0.067 4.386 4.320 -0.002 0.000 0.215 376 A C 1.967 179.433 177.584 -0.196 0.000 1.152 376 A CA 0.351 52.311 52.037 -0.128 0.000 0.716 376 A CB -0.380 18.563 19.000 -0.095 0.000 0.794 376 A HN 0.224 nan 8.150 nan 0.000 0.465 377 L N -1.011 120.025 121.223 -0.312 0.000 2.554 377 L HA -0.005 4.334 4.340 -0.002 0.000 0.226 377 L C 0.227 176.880 176.870 -0.361 0.000 1.137 377 L CA 0.539 55.155 54.840 -0.373 0.000 0.863 377 L CB -0.564 41.162 42.059 -0.554 0.000 0.985 377 L HN 0.525 nan 8.230 nan 0.000 0.451 378 E N -0.334 119.704 120.200 -0.269 0.000 2.476 378 E HA -0.212 4.137 4.350 -0.002 0.000 0.251 378 E C -0.273 176.223 176.600 -0.174 0.000 1.130 378 E CA 0.104 56.399 56.400 -0.176 0.000 0.736 378 E CB -2.198 27.426 29.700 -0.128 0.000 1.298 378 E HN 0.415 nan 8.360 nan 0.000 0.400 379 L N 1.309 122.398 121.223 -0.223 0.000 2.452 379 L HA 0.283 4.622 4.340 -0.002 0.000 0.267 379 L C 0.994 177.880 176.870 0.026 0.000 1.188 379 L CA -0.097 54.673 54.840 -0.116 0.000 0.821 379 L CB 0.254 42.198 42.059 -0.192 0.000 1.102 379 L HN 0.173 nan 8.230 nan 0.000 0.470 380 D N -1.095 119.360 120.400 0.092 0.000 2.525 380 D HA 0.148 4.787 4.640 -0.002 0.000 0.249 380 D C 0.238 176.581 176.300 0.073 0.000 1.072 380 D CA -0.664 53.388 54.000 0.086 0.000 1.067 380 D CB 0.637 41.477 40.800 0.067 0.000 1.282 380 D HN 0.332 nan 8.370 nan 0.000 0.587 381 D N -0.549 119.916 120.400 0.109 0.000 2.149 381 D HA -0.192 4.447 4.640 -0.002 0.000 0.198 381 D C 1.846 178.112 176.300 -0.056 0.000 0.990 381 D CA 2.117 56.165 54.000 0.080 0.000 0.839 381 D CB -0.191 40.830 40.800 0.370 0.000 0.948 381 D HN 0.475 nan 8.370 nan 0.000 0.460 382 S N 0.460 116.184 115.700 0.039 0.000 2.428 382 S HA -0.117 4.352 4.470 -0.002 0.000 0.230 382 S C 1.439 176.033 174.600 -0.010 0.000 1.014 382 S CA 0.833 59.031 58.200 -0.003 0.000 0.957 382 S CB 0.112 63.153 63.200 -0.265 0.000 0.784 382 S HN 0.042 nan 8.310 nan 0.000 0.499 383 D N 1.914 122.321 120.400 0.011 0.000 2.103 383 D HA 0.043 4.682 4.640 -0.002 0.000 0.199 383 D C 2.067 178.418 176.300 0.085 0.000 0.978 383 D CA 1.048 55.086 54.000 0.064 0.000 0.829 383 D CB -0.439 40.421 40.800 0.101 0.000 0.981 383 D HN 0.386 nan 8.370 nan 0.000 0.464 384 L N 1.127 122.375 121.223 0.040 0.000 2.083 384 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 384 L C 2.628 179.505 176.870 0.011 0.000 1.083 384 L CA 0.986 55.891 54.840 0.109 0.000 0.752 384 L CB -0.456 41.661 42.059 0.097 0.000 0.899 384 L HN -0.035 nan 8.230 nan 0.000 0.433 385 A N 0.597 123.240 122.820 -0.295 0.000 1.917 385 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 385 A C 2.191 179.882 177.584 0.179 0.000 1.182 385 A CA 1.880 53.799 52.037 -0.196 0.000 0.633 385 A CB -0.688 18.199 19.000 -0.188 0.000 0.819 385 A HN 0.419 nan 8.150 nan 0.000 0.448 386 I N -2.247 118.429 120.570 0.176 0.000 2.353 386 I HA -0.138 4.031 4.170 -0.002 0.000 0.248 386 I C 2.349 178.643 176.117 0.295 0.000 1.119 386 I CA 1.179 62.620 61.300 0.234 0.000 1.417 386 I CB -0.439 37.680 38.000 0.198 0.000 1.078 386 I HN 0.381 nan 8.210 nan 0.000 0.421 387 F N 2.216 122.255 119.950 0.147 0.000 2.134 387 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 387 F C 2.326 178.222 175.800 0.159 0.000 1.097 387 F CA 1.453 59.552 58.000 0.165 0.000 1.264 387 F CB -0.198 38.912 39.000 0.183 0.000 1.001 387 F HN -0.119 nan 8.300 nan 0.000 0.479 388 I N 0.846 121.477 120.570 0.101 0.000 2.179 388 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 388 I C 2.763 178.921 176.117 0.068 0.000 1.088 388 I CA 1.491 62.783 61.300 -0.013 0.000 1.357 388 I CB -2.114 35.938 38.000 0.088 0.000 1.051 388 I HN 0.233 nan 8.210 nan 0.000 0.409 389 A N 0.483 123.436 122.820 0.223 0.000 1.933 389 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 389 A C 2.552 180.185 177.584 0.081 0.000 1.175 389 A CA 1.787 53.927 52.037 0.173 0.000 0.628 389 A CB -0.951 18.161 19.000 0.186 0.000 0.814 389 A HN 0.254 nan 8.150 nan 0.000 0.444 390 V N 0.130 120.087 119.914 0.072 0.000 2.295 390 V HA -0.287 3.832 4.120 -0.002 0.000 0.246 390 V C 2.415 178.498 176.094 -0.018 0.000 1.049 390 V CA 2.113 64.450 62.300 0.061 0.000 1.024 390 V CB -0.671 31.230 31.823 0.129 0.000 0.648 390 V HN 0.584 nan 8.190 nan 0.000 0.447 391 I N -0.437 120.042 120.570 -0.153 0.000 2.226 391 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 391 I C 2.252 178.339 176.117 -0.050 0.000 1.100 391 I CA 1.759 62.960 61.300 -0.164 0.000 1.374 391 I CB -0.263 37.539 38.000 -0.331 0.000 1.057 391 I HN 0.246 nan 8.210 nan 0.000 0.413 392 I N 0.197 120.754 120.570 -0.021 0.000 2.286 392 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 392 I C 1.148 177.326 176.117 0.101 0.000 1.115 392 I CA 0.842 62.158 61.300 0.028 0.000 1.392 392 I CB -0.134 37.855 38.000 -0.018 0.000 1.065 392 I HN 0.148 nan 8.210 nan 0.000 0.418 393 L N 1.829 123.111 121.223 0.098 0.000 2.873 393 L HA 0.159 4.498 4.340 -0.002 0.000 0.236 393 L C 0.097 177.019 176.870 0.087 0.000 1.375 393 L CA 0.505 55.421 54.840 0.126 0.000 1.239 393 L CB -1.057 41.078 42.059 0.127 0.000 1.603 393 L HN 0.068 nan 8.230 nan 0.000 0.430 394 S N 0.075 115.821 115.700 0.076 0.000 2.422 394 S HA 0.317 4.786 4.470 -0.002 0.000 0.298 394 S C 1.386 176.013 174.600 0.045 0.000 1.118 394 S CA -0.414 57.818 58.200 0.053 0.000 1.083 394 S CB 1.621 64.849 63.200 0.046 0.000 0.971 394 S HN 0.602 nan 8.310 nan 0.000 0.478 395 G N 1.734 110.554 108.800 0.032 0.000 2.776 395 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.209 395 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.209 395 G C 0.589 175.487 174.900 -0.003 0.000 1.145 395 G CA 0.103 45.213 45.100 0.017 0.000 0.791 395 G HN 0.766 nan 8.290 nan 0.000 0.530 396 D N -0.296 120.098 120.400 -0.010 0.000 2.427 396 D HA 0.068 4.707 4.640 -0.002 0.000 0.224 396 D C 0.655 176.913 176.300 -0.071 0.000 1.157 396 D CA -0.521 53.455 54.000 -0.040 0.000 0.828 396 D CB 0.115 40.888 40.800 -0.044 0.000 0.974 396 D HN -0.067 nan 8.370 nan 0.000 0.498 397 R N 1.317 121.776 120.500 -0.068 0.000 2.490 397 R HA 0.342 4.681 4.340 -0.002 0.000 0.280 397 R C -2.400 173.765 176.300 -0.226 0.000 1.077 397 R CA -2.009 53.980 56.100 -0.185 0.000 1.065 397 R CB -0.515 29.728 30.300 -0.094 0.000 1.003 397 R HN 0.098 nan 8.270 nan 0.000 0.470 398 P HA 0.060 nan 4.420 nan 0.000 0.268 398 P C 0.581 177.835 177.300 -0.077 0.000 1.204 398 P CA 0.553 63.523 63.100 -0.217 0.000 0.768 398 P CB 0.510 32.073 31.700 -0.228 0.000 0.842 399 G N 1.821 110.610 108.800 -0.019 0.000 2.143 399 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.249 399 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.249 399 G C -0.043 174.869 174.900 0.019 0.000 0.981 399 G CA -0.423 44.690 45.100 0.021 0.000 0.665 399 G HN 0.452 nan 8.290 nan 0.000 0.528 400 L N -0.015 121.209 121.223 0.002 0.000 2.416 400 L HA 0.354 4.692 4.340 -0.002 0.000 0.272 400 L C 1.988 178.856 176.870 -0.003 0.000 1.161 400 L CA -0.513 54.329 54.840 0.004 0.000 0.845 400 L CB 0.833 42.890 42.059 -0.002 0.000 1.119 400 L HN 0.114 nan 8.230 nan 0.000 0.464 401 L N 2.395 123.614 121.223 -0.007 0.000 2.145 401 L HA 0.052 4.391 4.340 -0.002 0.000 0.201 401 L C 0.496 177.358 176.870 -0.014 0.000 1.075 401 L CA 0.988 55.821 54.840 -0.010 0.000 0.773 401 L CB 0.038 42.089 42.059 -0.014 0.000 0.936 401 L HN 0.641 nan 8.230 nan 0.000 0.451 402 N N -0.890 117.799 118.700 -0.018 0.000 2.800 402 N HA 0.162 4.900 4.740 -0.002 0.000 0.240 402 N C 0.557 176.058 175.510 -0.014 0.000 1.096 402 N CA -0.305 52.734 53.050 -0.018 0.000 0.877 402 N CB 1.950 40.422 38.487 -0.025 0.000 1.138 402 N HN -0.129 nan 8.380 nan 0.000 0.509 403 V N 1.841 121.750 119.914 -0.009 0.000 2.358 403 V HA -0.235 3.883 4.120 -0.002 0.000 0.246 403 V C 2.422 178.517 176.094 0.000 0.000 1.047 403 V CA 1.671 63.969 62.300 -0.004 0.000 1.035 403 V CB -0.225 31.595 31.823 -0.005 0.000 0.658 403 V HN 0.530 nan 8.190 nan 0.000 0.452 404 K N 1.061 121.460 120.400 -0.001 0.000 2.000 404 K HA -0.191 4.128 4.320 -0.002 0.000 0.218 404 K C -0.042 176.561 176.600 0.006 0.000 1.053 404 K CA 2.507 58.795 56.287 0.003 0.000 0.946 404 K CB -1.514 30.986 32.500 0.000 0.000 0.723 404 K HN 0.423 nan 8.250 nan 0.000 0.446 405 P HA -0.165 nan 4.420 nan 0.000 0.216 405 P C 1.381 178.688 177.300 0.011 0.000 1.150 405 P CA 1.552 64.653 63.100 0.001 0.000 0.837 405 P CB -0.055 31.638 31.700 -0.012 0.000 0.786 406 I N 0.177 120.753 120.570 0.010 0.000 2.286 406 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 406 I C 2.531 178.672 176.117 0.040 0.000 1.115 406 I CA 1.496 62.813 61.300 0.028 0.000 1.392 406 I CB -0.594 37.422 38.000 0.027 0.000 1.065 406 I HN -0.041 nan 8.210 nan 0.000 0.418 407 E N 0.443 120.662 120.200 0.031 0.000 2.107 407 E HA -0.200 4.149 4.350 -0.002 0.000 0.191 407 E C 1.629 178.253 176.600 0.041 0.000 0.982 407 E CA 1.006 57.427 56.400 0.036 0.000 0.809 407 E CB -0.025 29.691 29.700 0.027 0.000 0.756 407 E HN 0.425 nan 8.360 nan 0.000 0.459 408 D N 0.768 121.188 120.400 0.033 0.000 2.117 408 D HA -0.128 4.511 4.640 -0.002 0.000 0.197 408 D C 1.952 178.277 176.300 0.043 0.000 0.987 408 D CA 0.883 54.903 54.000 0.033 0.000 0.829 408 D CB -0.091 40.723 40.800 0.023 0.000 0.961 408 D HN 0.180 nan 8.370 nan 0.000 0.460 409 I N 0.563 121.161 120.570 0.047 0.000 2.252 409 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 409 I C 2.571 178.732 176.117 0.073 0.000 1.102 409 I CA 0.886 62.222 61.300 0.059 0.000 1.385 409 I CB -0.199 37.842 38.000 0.069 0.000 1.064 409 I HN -0.015 nan 8.210 nan 0.000 0.414 410 Q N 0.495 120.341 119.800 0.077 0.000 2.170 410 Q HA -0.273 4.066 4.340 -0.002 0.000 0.203 410 Q C 1.905 177.963 176.000 0.097 0.000 0.976 410 Q CA 1.657 57.514 55.803 0.089 0.000 0.858 410 Q CB -0.094 28.692 28.738 0.081 0.000 0.907 410 Q HN 0.484 nan 8.270 nan 0.000 0.433 411 D N 0.107 120.556 120.400 0.081 0.000 2.117 411 D HA -0.163 4.476 4.640 -0.002 0.000 0.197 411 D C 1.229 177.580 176.300 0.085 0.000 0.987 411 D CA 1.009 55.060 54.000 0.085 0.000 0.829 411 D CB 0.066 40.904 40.800 0.064 0.000 0.961 411 D HN 0.247 nan 8.370 nan 0.000 0.460 412 N N 0.447 119.189 118.700 0.071 0.000 2.244 412 N HA -0.091 4.648 4.740 -0.002 0.000 0.183 412 N C 2.113 177.670 175.510 0.079 0.000 1.016 412 N CA 0.434 53.522 53.050 0.063 0.000 0.866 412 N CB -0.428 38.088 38.487 0.049 0.000 0.980 412 N HN 0.339 nan 8.380 nan 0.000 0.430 413 L N 0.275 121.558 121.223 0.100 0.000 2.156 413 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 413 L C 2.137 179.104 176.870 0.162 0.000 1.095 413 L CA 0.493 55.408 54.840 0.125 0.000 0.770 413 L CB -0.304 41.835 42.059 0.133 0.000 0.914 413 L HN 0.084 nan 8.230 nan 0.000 0.439 414 L N -0.840 120.496 121.223 0.188 0.000 2.056 414 L HA -0.220 4.118 4.340 -0.002 0.000 0.207 414 L C 2.714 179.693 176.870 0.182 0.000 1.078 414 L CA 1.283 56.307 54.840 0.306 0.000 0.749 414 L CB -0.359 41.896 42.059 0.326 0.000 0.901 414 L HN 0.314 nan 8.230 nan 0.000 0.433 415 Q N -0.669 119.183 119.800 0.087 0.000 2.084 415 Q HA -0.202 4.136 4.340 -0.002 0.000 0.202 415 Q C 2.397 178.371 176.000 -0.044 0.000 0.978 415 Q CA 1.570 57.366 55.803 -0.012 0.000 0.844 415 Q CB -0.185 28.559 28.738 0.010 0.000 0.898 415 Q HN 0.579 nan 8.270 nan 0.000 0.426 416 A N 0.809 123.640 122.820 0.019 0.000 1.877 416 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 416 A C 2.018 179.609 177.584 0.012 0.000 1.186 416 A CA 1.200 53.251 52.037 0.023 0.000 0.620 416 A CB -0.644 18.396 19.000 0.067 0.000 0.822 416 A HN 0.367 nan 8.150 nan 0.000 0.443 417 L N 0.231 121.492 121.223 0.064 0.000 2.046 417 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 417 L C 2.269 179.092 176.870 -0.078 0.000 1.077 417 L CA 2.775 57.679 54.840 0.106 0.000 0.747 417 L CB -0.709 41.537 42.059 0.312 0.000 0.896 417 L HN 0.618 nan 8.230 nan 0.000 0.432 418 E N -0.650 119.281 120.200 -0.447 0.000 2.038 418 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 418 E C 2.227 178.607 176.600 -0.367 0.000 1.000 418 E CA 1.734 57.595 56.400 -0.899 0.000 0.803 418 E CB -0.326 28.536 29.700 -1.398 0.000 0.750 418 E HN 0.455 nan 8.360 nan 0.000 0.448 419 L N 1.355 122.441 121.223 -0.229 0.000 2.083 419 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 419 L C 2.525 179.344 176.870 -0.085 0.000 1.083 419 L CA 2.106 56.870 54.840 -0.126 0.000 0.752 419 L CB -0.645 41.364 42.059 -0.083 0.000 0.899 419 L HN 0.207 nan 8.230 nan 0.000 0.433 420 Q N -0.446 119.316 119.800 -0.063 0.000 2.084 420 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 420 Q C 2.054 178.040 176.000 -0.025 0.000 0.978 420 Q CA 2.151 57.932 55.803 -0.036 0.000 0.844 420 Q CB -0.496 28.243 28.738 0.002 0.000 0.898 420 Q HN 0.611 nan 8.270 nan 0.000 0.426 421 L N -0.190 121.037 121.223 0.006 0.000 2.072 421 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 421 L C 2.405 179.303 176.870 0.047 0.000 1.079 421 L CA 1.402 56.299 54.840 0.095 0.000 0.752 421 L CB -0.385 41.734 42.059 0.100 0.000 0.906 421 L HN 0.191 nan 8.230 nan 0.000 0.436 422 K N 0.096 120.479 120.400 -0.027 0.000 2.147 422 K HA -0.141 4.178 4.320 -0.002 0.000 0.205 422 K C 2.026 178.606 176.600 -0.033 0.000 1.049 422 K CA 1.137 57.407 56.287 -0.029 0.000 0.936 422 K CB -0.034 32.429 32.500 -0.061 0.000 0.722 422 K HN 0.266 nan 8.250 nan 0.000 0.446 423 L N 0.019 121.209 121.223 -0.055 0.000 2.202 423 L HA -0.039 4.300 4.340 -0.002 0.000 0.205 423 L C 1.987 178.785 176.870 -0.119 0.000 1.083 423 L CA 0.535 55.331 54.840 -0.073 0.000 0.790 423 L CB -0.095 41.920 42.059 -0.073 0.000 0.942 423 L HN 0.137 nan 8.230 nan 0.000 0.452 424 N N -0.934 117.658 118.700 -0.180 0.000 2.415 424 N HA -0.077 4.661 4.740 -0.002 0.000 0.176 424 N C 0.253 175.434 175.510 -0.549 0.000 1.042 424 N CA 0.782 53.604 53.050 -0.379 0.000 0.902 424 N CB 0.356 38.567 38.487 -0.460 0.000 0.986 424 N HN 0.239 nan 8.380 nan 0.000 0.447 425 H N -0.831 118.214 119.070 -0.042 0.000 2.439 425 H HA 0.232 4.787 4.556 -0.002 0.000 0.228 425 H C -1.849 173.459 175.328 -0.033 0.000 1.423 425 H CA -1.162 54.862 56.048 -0.039 0.000 1.386 425 H CB 1.408 31.142 29.762 -0.045 0.000 1.641 425 H HN 0.229 nan 8.280 nan 0.000 0.508 426 P HA -0.148 nan 4.420 nan 0.000 0.218 426 P C 1.073 178.388 177.300 0.025 0.000 1.148 426 P CA 1.144 64.255 63.100 0.019 0.000 0.822 426 P CB 0.625 32.322 31.700 -0.006 0.000 0.784 427 E N -0.249 119.970 120.200 0.031 0.000 2.502 427 E HA 0.065 4.414 4.350 -0.002 0.000 0.194 427 E C 0.321 176.932 176.600 0.017 0.000 1.062 427 E CA 0.347 56.759 56.400 0.020 0.000 0.867 427 E CB -0.253 29.456 29.700 0.015 0.000 0.888 427 E HN 0.177 nan 8.360 nan 0.000 0.510 428 S N 1.354 117.071 115.700 0.029 0.000 2.592 428 S HA 0.131 4.600 4.470 -0.002 0.000 0.305 428 S C 0.061 174.662 174.600 0.003 0.000 1.118 428 S CA -0.295 57.904 58.200 -0.002 0.000 1.075 428 S CB 0.685 63.863 63.200 -0.038 0.000 1.107 428 S HN 0.031 nan 8.310 nan 0.000 0.503 429 S N 3.470 119.170 115.700 0.001 0.000 2.596 429 S HA -0.019 4.450 4.470 -0.002 0.000 0.298 429 S C 0.733 175.339 174.600 0.011 0.000 1.255 429 S CA 0.177 58.381 58.200 0.008 0.000 1.083 429 S CB -0.049 63.153 63.200 0.004 0.000 0.837 429 S HN 0.667 nan 8.310 nan 0.000 0.499 430 Q N 1.687 121.507 119.800 0.033 0.000 2.453 430 Q HA -0.204 4.135 4.340 -0.002 0.000 0.294 430 Q C 0.466 176.497 176.000 0.052 0.000 1.295 430 Q CA 0.578 56.415 55.803 0.056 0.000 0.853 430 Q CB -1.870 26.892 28.738 0.040 0.000 1.193 430 Q HN 0.801 nan 8.270 nan 0.000 0.461 431 L N -0.816 120.434 121.223 0.045 0.000 2.141 431 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 431 L C 1.745 178.657 176.870 0.070 0.000 1.094 431 L CA 1.960 56.800 54.840 0.000 0.000 0.763 431 L CB -0.481 41.545 42.059 -0.055 0.000 0.908 431 L HN 0.397 nan 8.230 nan 0.000 0.437 432 F N 0.577 120.504 119.950 -0.038 0.000 2.069 432 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 432 F C 2.354 178.153 175.800 -0.002 0.000 1.113 432 F CA 1.676 59.669 58.000 -0.012 0.000 1.214 432 F CB -0.935 38.075 39.000 0.016 0.000 0.978 432 F HN 0.134 nan 8.300 nan 0.000 0.474 433 A N 0.321 123.167 122.820 0.043 0.000 1.940 433 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 433 A C 2.260 179.789 177.584 -0.091 0.000 1.176 433 A CA 1.942 53.919 52.037 -0.099 0.000 0.631 433 A CB -0.713 18.287 19.000 -0.001 0.000 0.814 433 A HN 0.507 nan 8.150 nan 0.000 0.446 434 K N -0.986 119.382 120.400 -0.053 0.000 2.148 434 K HA -0.050 4.269 4.320 -0.002 0.000 0.204 434 K C 1.867 178.421 176.600 -0.077 0.000 1.050 434 K CA 1.101 57.353 56.287 -0.058 0.000 0.942 434 K CB -0.297 32.163 32.500 -0.068 0.000 0.724 434 K HN 0.406 nan 8.250 nan 0.000 0.446 435 L N 1.611 122.763 121.223 -0.119 0.000 2.044 435 L HA -0.089 4.250 4.340 -0.002 0.000 0.205 435 L C 1.869 178.709 176.870 -0.051 0.000 1.075 435 L CA 1.472 56.211 54.840 -0.169 0.000 0.747 435 L CB -0.580 41.337 42.059 -0.238 0.000 0.903 435 L HN 0.090 nan 8.230 nan 0.000 0.435 436 L N -0.670 120.492 121.223 -0.101 0.000 2.079 436 L HA -0.275 4.064 4.340 -0.002 0.000 0.210 436 L C 2.638 179.534 176.870 0.043 0.000 1.081 436 L CA 1.522 56.340 54.840 -0.035 0.000 0.752 436 L CB -0.690 41.231 42.059 -0.230 0.000 0.896 436 L HN 0.433 nan 8.230 nan 0.000 0.433 437 Q N -0.352 119.455 119.800 0.012 0.000 2.226 437 Q HA -0.174 4.164 4.340 -0.002 0.000 0.204 437 Q C 2.053 178.122 176.000 0.115 0.000 0.975 437 Q CA 0.823 56.654 55.803 0.046 0.000 0.866 437 Q CB -0.064 28.686 28.738 0.021 0.000 0.915 437 Q HN 0.327 nan 8.270 nan 0.000 0.440 438 K N 0.549 121.049 120.400 0.167 0.000 2.283 438 K HA -0.041 4.277 4.320 -0.002 0.000 0.202 438 K C 1.759 178.562 176.600 0.338 0.000 1.048 438 K CA 0.860 57.325 56.287 0.297 0.000 0.948 438 K CB -0.089 32.655 32.500 0.407 0.000 0.742 438 K HN 0.305 nan 8.250 nan 0.000 0.458 439 M N 0.450 120.224 119.600 0.289 0.000 2.213 439 M HA -0.161 4.317 4.480 -0.002 0.000 0.263 439 M C 2.141 178.529 176.300 0.146 0.000 1.062 439 M CA 1.880 57.319 55.300 0.231 0.000 1.105 439 M CB -0.383 32.339 32.600 0.202 0.000 1.385 439 M HN 0.230 nan 8.290 nan 0.000 0.417 440 T N -2.082 112.548 114.554 0.127 0.000 2.746 440 T HA -0.173 4.176 4.350 -0.002 0.000 0.267 440 T C 1.063 175.825 174.700 0.104 0.000 1.039 440 T CA 2.012 64.168 62.100 0.093 0.000 1.142 440 T CB -0.676 68.236 68.868 0.074 0.000 0.866 440 T HN 0.357 nan 8.240 nan 0.000 0.444 441 D N 1.036 121.525 120.400 0.149 0.000 2.144 441 D HA 0.081 4.720 4.640 -0.002 0.000 0.200 441 D C 2.103 178.442 176.300 0.065 0.000 0.978 441 D CA 0.640 54.739 54.000 0.164 0.000 0.833 441 D CB -0.288 40.694 40.800 0.305 0.000 0.961 441 D HN 0.313 nan 8.370 nan 0.000 0.470 442 L N 0.321 121.554 121.223 0.017 0.000 2.027 442 L HA -0.098 4.241 4.340 -0.002 0.000 0.206 442 L C 2.468 179.322 176.870 -0.026 0.000 1.074 442 L CA 0.827 55.568 54.840 -0.164 0.000 0.745 442 L CB -0.119 41.859 42.059 -0.136 0.000 0.898 442 L HN 0.002 nan 8.230 nan 0.000 0.433 443 R N -0.007 120.523 120.500 0.050 0.000 2.096 443 R HA -0.198 4.141 4.340 -0.002 0.000 0.240 443 R C 2.118 178.486 176.300 0.112 0.000 1.139 443 R CA 1.358 57.526 56.100 0.112 0.000 0.952 443 R CB -0.863 29.511 30.300 0.124 0.000 0.854 443 R HN 0.512 nan 8.270 nan 0.000 0.436 444 Q N 0.060 119.906 119.800 0.077 0.000 2.061 444 Q HA -0.131 4.208 4.340 -0.002 0.000 0.204 444 Q C 2.149 178.176 176.000 0.045 0.000 0.984 444 Q CA 1.047 56.888 55.803 0.063 0.000 0.846 444 Q CB -0.197 28.573 28.738 0.054 0.000 0.902 444 Q HN 0.260 nan 8.270 nan 0.000 0.421 445 I N 0.288 120.863 120.570 0.008 0.000 2.208 445 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 445 I C 2.451 178.610 176.117 0.070 0.000 1.097 445 I CA 0.994 62.276 61.300 -0.030 0.000 1.363 445 I CB -1.186 36.712 38.000 -0.169 0.000 1.051 445 I HN 0.005 nan 8.210 nan 0.000 0.413 446 V N 1.107 121.116 119.914 0.159 0.000 2.307 446 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 446 V C 2.690 178.881 176.094 0.161 0.000 1.045 446 V CA 2.293 64.739 62.300 0.243 0.000 1.024 446 V CB -1.230 30.688 31.823 0.159 0.000 0.651 446 V HN 0.576 nan 8.190 nan 0.000 0.449 447 T N -1.836 112.795 114.554 0.128 0.000 2.759 447 T HA -0.265 4.084 4.350 -0.002 0.000 0.269 447 T C 1.653 176.386 174.700 0.056 0.000 1.042 447 T CA 1.849 64.016 62.100 0.112 0.000 1.140 447 T CB -0.380 68.571 68.868 0.137 0.000 0.864 447 T HN 0.571 nan 8.240 nan 0.000 0.455 448 E N 0.319 120.537 120.200 0.030 0.000 2.028 448 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 448 E C 2.139 178.681 176.600 -0.095 0.000 0.988 448 E CA 1.237 57.610 56.400 -0.045 0.000 0.799 448 E CB -0.256 29.400 29.700 -0.073 0.000 0.755 448 E HN 0.784 nan 8.360 nan 0.000 0.447 449 H N 0.011 118.989 119.070 -0.153 0.000 2.352 449 H HA -0.120 4.435 4.556 -0.002 0.000 0.299 449 H C 2.037 177.306 175.328 -0.097 0.000 1.097 449 H CA 1.602 57.528 56.048 -0.204 0.000 1.311 449 H CB 0.154 29.919 29.762 0.005 0.000 1.377 449 H HN -0.045 nan 8.280 nan 0.000 0.504 450 V N 0.591 120.620 119.914 0.192 0.000 2.295 450 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 450 V C 2.405 178.467 176.094 -0.052 0.000 1.049 450 V CA 2.142 64.451 62.300 0.015 0.000 1.024 450 V CB -0.553 31.230 31.823 -0.066 0.000 0.648 450 V HN 0.519 nan 8.190 nan 0.000 0.447 451 Q N -1.039 118.733 119.800 -0.046 0.000 2.124 451 Q HA -0.212 4.127 4.340 -0.002 0.000 0.202 451 Q C 2.177 178.121 176.000 -0.093 0.000 0.977 451 Q CA 1.518 57.284 55.803 -0.061 0.000 0.850 451 Q CB -0.169 28.539 28.738 -0.051 0.000 0.901 451 Q HN 0.468 nan 8.270 nan 0.000 0.429 452 L N 0.023 121.143 121.223 -0.171 0.000 2.291 452 L HA -0.111 4.228 4.340 -0.002 0.000 0.214 452 L C 1.714 178.550 176.870 -0.055 0.000 1.120 452 L CA 0.977 55.679 54.840 -0.230 0.000 0.799 452 L CB -0.200 41.504 42.059 -0.591 0.000 0.925 452 L HN 0.227 nan 8.230 nan 0.000 0.446 453 L N -0.982 120.257 121.223 0.026 0.000 2.217 453 L HA -0.135 4.204 4.340 -0.002 0.000 0.211 453 L C 2.488 179.385 176.870 0.044 0.000 1.107 453 L CA 1.409 56.350 54.840 0.167 0.000 0.783 453 L CB -0.806 41.343 42.059 0.150 0.000 0.919 453 L HN 0.374 nan 8.230 nan 0.000 0.442 454 Q N -0.873 118.917 119.800 -0.017 0.000 1.993 454 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 454 Q C 2.266 178.249 176.000 -0.028 0.000 0.984 454 Q CA 1.819 57.606 55.803 -0.026 0.000 0.837 454 Q CB -0.896 27.821 28.738 -0.035 0.000 0.902 454 Q HN 0.354 nan 8.270 nan 0.000 0.423 455 V N 1.866 121.752 119.914 -0.046 0.000 2.324 455 V HA -0.264 3.855 4.120 -0.002 0.000 0.250 455 V C 2.438 178.481 176.094 -0.085 0.000 1.060 455 V CA 1.442 63.702 62.300 -0.066 0.000 1.042 455 V CB -0.617 31.154 31.823 -0.087 0.000 0.650 455 V HN 0.297 nan 8.190 nan 0.000 0.450 456 I N 0.082 120.596 120.570 -0.094 0.000 2.226 456 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 456 I C 2.431 178.498 176.117 -0.083 0.000 1.100 456 I CA 1.839 63.042 61.300 -0.162 0.000 1.374 456 I CB -1.038 36.828 38.000 -0.224 0.000 1.057 456 I HN 0.406 nan 8.210 nan 0.000 0.413 457 K N 1.151 121.537 120.400 -0.023 0.000 2.288 457 K HA -0.171 4.148 4.320 -0.002 0.000 0.201 457 K C 2.030 178.628 176.600 -0.005 0.000 1.048 457 K CA 1.053 57.345 56.287 0.008 0.000 0.956 457 K CB 0.131 32.651 32.500 0.033 0.000 0.746 457 K HN 0.121 nan 8.250 nan 0.000 0.461 458 K N 0.277 120.664 120.400 -0.022 0.000 2.361 458 K HA 0.000 4.319 4.320 -0.002 0.000 0.194 458 K C -0.441 176.143 176.600 -0.028 0.000 1.032 458 K CA 0.904 57.179 56.287 -0.020 0.000 1.048 458 K CB 0.684 33.171 32.500 -0.022 0.000 0.842 458 K HN 0.130 nan 8.250 nan 0.000 0.526 459 T N -0.974 113.554 114.554 -0.044 0.000 3.583 459 T HA 0.389 4.738 4.350 -0.002 0.000 0.266 459 T C -0.912 173.757 174.700 -0.051 0.000 1.296 459 T CA -0.866 61.207 62.100 -0.046 0.000 1.668 459 T CB 0.617 69.449 68.868 -0.059 0.000 0.832 459 T HN -0.122 nan 8.240 nan 0.000 0.649 460 E N 0.060 120.245 120.200 -0.026 0.000 2.437 460 E HA 0.492 4.841 4.350 -0.002 0.000 0.280 460 E C 0.029 176.636 176.600 0.011 0.000 1.044 460 E CA -0.633 55.763 56.400 -0.006 0.000 0.826 460 E CB 1.780 31.474 29.700 -0.011 0.000 1.358 460 E HN 0.222 nan 8.360 nan 0.000 0.459 461 T N -0.445 114.123 114.554 0.024 0.000 3.115 461 T HA -0.007 4.341 4.350 -0.002 0.000 0.235 461 T C 0.118 174.835 174.700 0.028 0.000 0.999 461 T CA 0.419 62.532 62.100 0.022 0.000 1.276 461 T CB -0.321 68.559 68.868 0.020 0.000 0.967 461 T HN 0.475 nan 8.240 nan 0.000 0.420 462 D N 1.431 121.851 120.400 0.034 0.000 2.520 462 D HA -0.037 4.602 4.640 -0.002 0.000 0.243 462 D C 0.294 176.626 176.300 0.055 0.000 1.160 462 D CA 0.369 54.393 54.000 0.040 0.000 0.877 462 D CB 0.293 41.117 40.800 0.041 0.000 1.150 462 D HN 0.019 nan 8.370 nan 0.000 0.494 463 M N 2.414 122.045 119.600 0.051 0.000 2.596 463 M HA 0.103 4.582 4.480 -0.002 0.000 0.364 463 M C -0.618 175.719 176.300 0.062 0.000 1.158 463 M CA -0.155 55.181 55.300 0.060 0.000 0.940 463 M CB 0.007 32.634 32.600 0.045 0.000 1.388 463 M HN 0.181 nan 8.290 nan 0.000 0.522 464 S N 1.622 117.359 115.700 0.062 0.000 2.473 464 S HA 0.591 5.060 4.470 -0.002 0.000 0.312 464 S C -0.188 174.456 174.600 0.075 0.000 1.087 464 S CA -0.450 57.780 58.200 0.050 0.000 1.077 464 S CB 0.435 63.655 63.200 0.033 0.000 1.065 464 S HN 0.213 nan 8.310 nan 0.000 0.510 465 L N 1.598 122.868 121.223 0.078 0.000 2.235 465 L HA 0.501 4.839 4.340 -0.002 0.000 0.260 465 L C 0.445 177.355 176.870 0.067 0.000 1.025 465 L CA -0.809 54.102 54.840 0.118 0.000 0.836 465 L CB 0.452 42.613 42.059 0.169 0.000 1.395 465 L HN 0.493 nan 8.230 nan 0.000 0.443 466 H N 0.942 120.049 119.070 0.062 0.000 2.690 466 H HA 0.182 4.737 4.556 -0.002 0.000 0.314 466 H C -1.888 173.443 175.328 0.006 0.000 1.069 466 H CA -1.245 54.817 56.048 0.023 0.000 1.436 466 H CB 1.343 31.099 29.762 -0.009 0.000 1.462 466 H HN 0.228 nan 8.280 nan 0.000 0.511 467 P HA -0.040 nan 4.420 nan 0.000 0.262 467 P C 0.247 177.563 177.300 0.026 0.000 1.647 467 P CA 0.407 63.532 63.100 0.041 0.000 0.865 467 P CB -0.048 31.658 31.700 0.010 0.000 1.834 468 L N -1.153 120.082 121.223 0.020 0.000 3.383 468 L HA 0.219 4.558 4.340 -0.002 0.000 0.169 468 L C 1.701 178.487 176.870 -0.139 0.000 1.161 468 L CA 0.739 55.544 54.840 -0.059 0.000 0.847 468 L CB -1.023 40.990 42.059 -0.077 0.000 1.514 468 L HN -0.179 nan 8.230 nan 0.000 0.582 469 L N 0.372 121.500 121.223 -0.159 0.000 1.997 469 L HA -0.308 4.031 4.340 -0.002 0.000 0.216 469 L C 2.590 179.216 176.870 -0.405 0.000 1.074 469 L CA 2.205 56.833 54.840 -0.354 0.000 0.763 469 L CB -0.903 41.079 42.059 -0.128 0.000 0.890 469 L HN 0.480 nan 8.230 nan 0.000 0.434 470 Q N -0.494 119.294 119.800 -0.019 0.000 1.998 470 Q HA -0.299 4.040 4.340 -0.002 0.000 0.209 470 Q C 2.358 178.390 176.000 0.054 0.000 1.002 470 Q CA 2.143 58.034 55.803 0.147 0.000 0.858 470 Q CB -0.366 28.454 28.738 0.138 0.000 0.932 470 Q HN 0.419 nan 8.270 nan 0.000 0.416 471 E N 0.886 121.078 120.200 -0.014 0.000 2.118 471 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 471 E C 1.895 178.436 176.600 -0.098 0.000 0.992 471 E CA 1.035 57.416 56.400 -0.033 0.000 0.804 471 E CB -0.193 29.486 29.700 -0.035 0.000 0.741 471 E HN 0.411 nan 8.360 nan 0.000 0.458 472 I N 0.507 120.948 120.570 -0.216 0.000 2.127 472 I HA -0.277 3.892 4.170 -0.002 0.000 0.241 472 I C 0.569 176.489 176.117 -0.328 0.000 1.075 472 I CA 0.744 61.844 61.300 -0.333 0.000 1.334 472 I CB -0.404 37.298 38.000 -0.497 0.000 1.040 472 I HN 0.023 nan 8.210 nan 0.000 0.405 473 Y N 2.517 122.713 120.300 -0.174 0.000 2.802 473 Y HA 0.002 4.551 4.550 -0.002 0.000 0.333 473 Y C 0.507 176.339 175.900 -0.113 0.000 1.244 473 Y CA 0.488 58.485 58.100 -0.172 0.000 1.558 473 Y CB -0.282 38.125 38.460 -0.087 0.000 1.233 473 Y HN 0.118 nan 8.280 nan 0.000 0.547 474 K N 3.443 123.867 120.400 0.041 0.000 2.606 474 K HA 0.143 4.462 4.320 -0.002 0.000 0.259 474 K C -0.747 175.943 176.600 0.151 0.000 1.001 474 K CA -0.436 55.890 56.287 0.065 0.000 0.881 474 K CB 0.937 33.452 32.500 0.025 0.000 1.288 474 K HN 0.660 nan 8.250 nan 0.000 0.452 475 D N 1.865 122.360 120.400 0.159 0.000 3.067 475 D HA -0.226 4.413 4.640 -0.002 0.000 0.216 475 D C -0.066 176.409 176.300 0.292 0.000 1.162 475 D CA 1.049 55.176 54.000 0.211 0.000 0.960 475 D CB -0.429 40.511 40.800 0.234 0.000 1.129 475 D HN 0.497 nan 8.370 nan 0.000 0.408 476 L N 1.934 123.289 121.223 0.220 0.000 2.500 476 L HA 0.055 4.394 4.340 -0.002 0.000 0.272 476 L C 0.958 177.828 176.870 -0.000 0.000 1.149 476 L CA -0.238 54.656 54.840 0.091 0.000 0.897 476 L CB 0.090 42.159 42.059 0.017 0.000 1.178 476 L HN -0.004 nan 8.230 nan 0.000 0.473 477 Y N 0.000 120.378 120.300 0.131 0.000 2.660 477 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 477 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 477 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758