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 3ms9_1_B DATA FIRST_RESID 224 DATA SEQUENCE AMDPSSPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL DATA SEQUENCE XXXTMEVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL DATA SEQUENCE LDYLRECNRQ EVSAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE DATA SEQUENCE NHLVKVADFG LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW DATA SEQUENCE AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR DATA SEQUENCE ACWQWNPSDR PSFAEIHQAF ETMFQ 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 224 A HA 0.000 nan 4.320 nan 0.000 0.244 224 A C 0.000 177.641 177.584 0.096 0.000 1.274 224 A CA 0.000 52.082 52.037 0.075 0.000 0.836 224 A CB 0.000 19.064 19.000 0.107 0.000 0.831 225 M N 1.719 121.392 119.600 0.121 0.000 2.247 225 M HA 0.296 4.776 4.480 -0.000 0.000 0.326 225 M C -0.470 176.000 176.300 0.284 0.000 1.134 225 M CA -0.416 54.994 55.300 0.184 0.000 1.136 225 M CB 0.492 33.179 32.600 0.144 0.000 1.454 225 M HN 0.627 nan 8.290 nan 0.000 0.467 226 D N 3.181 123.694 120.400 0.188 0.000 2.312 226 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 226 D C -1.566 174.745 176.300 0.019 0.000 1.150 226 D CA -1.255 52.798 54.000 0.089 0.000 0.870 226 D CB 0.869 41.697 40.800 0.046 0.000 1.153 226 D HN 0.309 nan 8.370 nan 0.000 0.457 227 P HA -0.056 nan 4.420 nan 0.000 0.236 227 P C 0.894 178.019 177.300 -0.292 0.000 1.172 227 P CA 0.601 63.348 63.100 -0.589 0.000 0.759 227 P CB 0.505 31.889 31.700 -0.526 0.000 0.843 228 S N -0.464 115.164 115.700 -0.119 0.000 2.371 228 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 228 S C 1.015 175.616 174.600 0.001 0.000 1.036 228 S CA 0.104 58.272 58.200 -0.054 0.000 0.965 228 S CB -0.769 62.411 63.200 -0.033 0.000 0.845 228 S HN 0.288 nan 8.310 nan 0.000 0.475 229 S N 2.982 118.706 115.700 0.040 0.000 2.952 229 S HA -0.057 4.413 4.470 -0.000 0.000 0.351 229 S C -1.572 173.077 174.600 0.082 0.000 1.211 229 S CA -0.748 57.494 58.200 0.070 0.000 1.002 229 S CB 0.326 63.587 63.200 0.100 0.000 0.702 229 S HN 0.040 nan 8.310 nan 0.000 0.495 230 P HA -0.110 nan 4.420 nan 0.000 0.216 230 P C 0.421 177.767 177.300 0.076 0.000 1.154 230 P CA 1.261 64.394 63.100 0.054 0.000 0.865 230 P CB -0.046 31.676 31.700 0.038 0.000 0.789 231 N N -1.533 117.214 118.700 0.078 0.000 2.389 231 N HA 0.001 4.741 4.740 -0.000 0.000 0.237 231 N C -0.119 175.442 175.510 0.085 0.000 1.148 231 N CA -0.271 52.818 53.050 0.064 0.000 0.854 231 N CB -0.774 37.734 38.487 0.036 0.000 1.115 231 N HN 0.233 nan 8.380 nan 0.000 0.492 232 Y N 1.770 122.076 120.300 0.010 0.000 2.620 232 Y HA 0.048 4.598 4.550 -0.000 0.000 0.330 232 Y C -0.042 175.867 175.900 0.016 0.000 1.186 232 Y CA 0.127 58.232 58.100 0.008 0.000 1.467 232 Y CB 0.397 38.857 38.460 -0.000 0.000 1.262 232 Y HN -0.002 nan 8.280 nan 0.000 0.550 233 D N 5.470 125.464 120.400 -0.678 0.000 2.686 233 D HA 0.132 4.772 4.640 -0.000 0.000 0.249 233 D C 0.200 176.005 176.300 -0.826 0.000 1.260 233 D CA -0.683 53.020 54.000 -0.496 0.000 0.910 233 D CB 1.165 41.861 40.800 -0.173 0.000 1.323 233 D HN 0.722 nan 8.370 nan 0.000 0.561 234 K N 1.964 121.925 120.400 -0.732 0.000 2.442 234 K HA -0.073 4.247 4.320 -0.000 0.000 0.198 234 K C 0.784 177.103 176.600 -0.468 0.000 1.044 234 K CA 0.695 56.624 56.287 -0.596 0.000 0.948 234 K CB 0.014 32.293 32.500 -0.368 0.000 0.762 234 K HN 0.388 nan 8.250 nan 0.000 0.472 235 W N 2.054 123.231 121.300 -0.206 0.000 2.942 235 W HA 0.158 4.818 4.660 -0.000 0.000 0.263 235 W C 0.103 176.533 176.519 -0.150 0.000 1.296 235 W CA -0.666 56.593 57.345 -0.144 0.000 1.504 235 W CB 0.492 29.872 29.460 -0.133 0.000 1.096 235 W HN -0.104 nan 8.180 nan 0.000 0.639 236 E N 2.051 122.257 120.200 0.009 0.000 2.366 236 E HA 0.100 4.450 4.350 -0.000 0.000 0.266 236 E C 0.155 176.744 176.600 -0.018 0.000 1.015 236 E CA 0.512 56.897 56.400 -0.025 0.000 0.906 236 E CB 0.322 29.977 29.700 -0.075 0.000 0.979 236 E HN 0.237 nan 8.360 nan 0.000 0.443 237 M N 0.263 119.860 119.600 -0.004 0.000 2.761 237 M HA 0.482 4.962 4.480 -0.000 0.000 0.305 237 M C -0.049 176.262 176.300 0.020 0.000 1.235 237 M CA -1.137 54.172 55.300 0.016 0.000 0.850 237 M CB 1.651 34.242 32.600 -0.014 0.000 1.744 237 M HN -0.100 nan 8.290 nan 0.000 0.480 238 E N 2.001 122.236 120.200 0.059 0.000 2.180 238 E HA 0.126 4.476 4.350 -0.000 0.000 0.283 238 E C 0.694 177.327 176.600 0.055 0.000 1.061 238 E CA -0.014 56.418 56.400 0.053 0.000 0.861 238 E CB 1.158 30.909 29.700 0.084 0.000 1.056 238 E HN 0.713 nan 8.360 nan 0.000 0.407 239 R N 1.710 122.211 120.500 0.001 0.000 2.105 239 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 239 R C 1.586 177.943 176.300 0.096 0.000 1.135 239 R CA 1.950 58.055 56.100 0.007 0.000 0.967 239 R CB -0.977 29.196 30.300 -0.212 0.000 0.861 239 R HN 0.414 nan 8.270 nan 0.000 0.442 240 T N -1.144 113.450 114.554 0.067 0.000 2.977 240 T HA -0.098 4.252 4.350 -0.000 0.000 0.271 240 T C 0.980 175.754 174.700 0.123 0.000 1.105 240 T CA 1.285 63.435 62.100 0.083 0.000 1.116 240 T CB -0.263 68.639 68.868 0.057 0.000 0.878 240 T HN 0.207 nan 8.240 nan 0.000 0.509 241 D N 0.971 121.470 120.400 0.164 0.000 2.310 241 D HA 0.054 4.694 4.640 -0.000 0.000 0.212 241 D C 0.440 176.915 176.300 0.292 0.000 0.965 241 D CA 0.555 54.713 54.000 0.263 0.000 0.879 241 D CB -0.019 41.026 40.800 0.408 0.000 0.921 241 D HN 0.419 nan 8.370 nan 0.000 0.510 242 I N 1.252 121.944 120.570 0.203 0.000 2.339 242 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 242 I C 0.088 176.273 176.117 0.113 0.000 0.994 242 I CA -0.337 61.061 61.300 0.163 0.000 1.191 242 I CB 1.348 39.421 38.000 0.122 0.000 1.343 242 I HN -0.352 nan 8.210 nan 0.000 0.458 243 T N 6.934 121.538 114.554 0.083 0.000 2.729 243 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 243 T C 0.579 175.270 174.700 -0.015 0.000 0.928 243 T CA -0.536 61.586 62.100 0.037 0.000 1.045 243 T CB 0.423 69.312 68.868 0.035 0.000 0.902 243 T HN 0.255 nan 8.240 nan 0.000 0.500 244 M N 4.098 123.671 119.600 -0.046 0.000 2.200 244 M HA 0.326 4.806 4.480 -0.000 0.000 0.355 244 M C 0.626 176.874 176.300 -0.088 0.000 1.283 244 M CA 0.202 55.431 55.300 -0.118 0.000 1.124 244 M CB 0.482 32.963 32.600 -0.199 0.000 1.625 244 M HN 0.568 nan 8.290 nan 0.000 0.463 245 K N 1.314 121.652 120.400 -0.102 0.000 1.950 245 K HA 0.410 4.730 4.320 -0.000 0.000 0.259 245 K C -0.319 176.265 176.600 -0.028 0.000 1.013 245 K CA -0.790 55.449 56.287 -0.080 0.000 1.147 245 K CB 0.334 32.749 32.500 -0.140 0.000 2.115 245 K HN 0.717 nan 8.250 nan 0.000 0.877 246 H N 0.618 119.761 119.070 0.122 0.000 2.690 246 H HA 0.223 4.779 4.556 -0.000 0.000 0.365 246 H C -0.478 174.960 175.328 0.184 0.000 1.142 246 H CA -0.488 55.653 56.048 0.155 0.000 1.417 246 H CB 0.281 30.086 29.762 0.073 0.000 1.446 246 H HN 0.142 nan 8.280 nan 0.000 0.599 247 K N 0.949 121.440 120.400 0.152 0.000 2.561 247 K HA -0.030 4.290 4.320 -0.000 0.000 0.280 247 K C -0.357 176.300 176.600 0.095 0.000 0.975 247 K CA -0.215 55.938 56.287 -0.224 0.000 1.024 247 K CB 0.278 32.617 32.500 -0.269 0.000 0.883 247 K HN 0.351 nan 8.250 nan 0.000 0.496 248 L N 2.028 123.250 121.223 -0.002 0.000 2.417 248 L HA 0.186 4.526 4.340 -0.000 0.000 0.268 248 L C 1.080 178.075 176.870 0.208 0.000 1.158 248 L CA 1.334 56.275 54.840 0.167 0.000 0.819 248 L CB 0.692 42.792 42.059 0.069 0.000 1.112 248 L HN 0.906 nan 8.230 nan 0.000 0.458 249 G N 2.839 111.782 108.800 0.239 0.000 2.283 249 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.280 249 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.280 249 G C 0.963 175.879 174.900 0.027 0.000 1.029 249 G CA 0.756 45.952 45.100 0.159 0.000 0.840 249 G HN 1.805 nan 8.290 nan 0.000 0.505 250 G N -1.474 107.351 108.800 0.042 0.000 2.233 250 G HA2 0.214 4.174 3.960 -0.000 0.000 0.270 250 G HA3 0.214 4.174 3.960 -0.000 0.000 0.270 250 G C 1.914 176.793 174.900 -0.035 0.000 1.011 250 G CA 1.010 46.108 45.100 -0.002 0.000 0.762 250 G HN 2.673 nan 8.290 nan 0.000 0.511 251 G N -1.382 107.388 108.800 -0.049 0.000 2.179 251 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 251 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 251 G C 0.994 175.816 174.900 -0.131 0.000 0.990 251 G CA 0.941 45.990 45.100 -0.084 0.000 0.646 251 G HN 1.746 nan 8.290 nan 0.000 0.517 252 Q N -0.657 119.007 119.800 -0.228 0.000 2.515 252 Q HA 0.214 4.554 4.340 -0.000 0.000 0.212 252 Q C 1.473 177.160 176.000 -0.522 0.000 0.970 252 Q CA 1.178 56.756 55.803 -0.375 0.000 0.941 252 Q CB -0.253 28.198 28.738 -0.479 0.000 0.998 252 Q HN 0.642 nan 8.270 nan 0.000 0.518 253 Y N 0.249 120.457 120.300 -0.154 0.000 2.531 253 Y HA 0.371 4.921 4.550 -0.000 0.000 0.249 253 Y C 1.323 177.145 175.900 -0.130 0.000 1.168 253 Y CA -0.163 57.824 58.100 -0.188 0.000 1.226 253 Y CB 1.009 39.277 38.460 -0.319 0.000 1.177 253 Y HN 0.310 nan 8.280 nan 0.000 0.527 254 G N 0.732 109.522 108.800 -0.018 0.000 2.525 254 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 254 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 254 G C -0.202 174.655 174.900 -0.072 0.000 1.238 254 G CA -0.495 44.590 45.100 -0.026 0.000 0.926 254 G HN 0.145 nan 8.290 nan 0.000 0.574 255 E N 0.822 121.011 120.200 -0.018 0.000 2.614 255 E HA 0.360 4.710 4.350 -0.000 0.000 0.321 255 E C 0.070 176.667 176.600 -0.005 0.000 1.354 255 E CA 0.329 56.731 56.400 0.004 0.000 1.469 255 E CB -0.162 29.636 29.700 0.164 0.000 1.197 255 E HN 0.537 nan 8.360 nan 0.000 0.497 256 V N 2.101 121.878 119.914 -0.228 0.000 2.531 256 V HA 0.357 4.477 4.120 -0.000 0.000 0.301 256 V C -0.772 175.122 176.094 -0.333 0.000 1.034 256 V CA -0.849 61.369 62.300 -0.136 0.000 0.865 256 V CB 1.116 32.864 31.823 -0.124 0.000 0.995 256 V HN 0.227 nan 8.190 nan 0.000 0.424 257 Y N 1.214 121.457 120.300 -0.096 0.000 2.536 257 Y HA 0.478 5.028 4.550 -0.000 0.000 0.347 257 Y C 0.312 176.104 175.900 -0.180 0.000 1.000 257 Y CA -0.955 57.061 58.100 -0.139 0.000 1.051 257 Y CB 1.685 40.043 38.460 -0.169 0.000 1.259 257 Y HN 0.660 nan 8.280 nan 0.000 0.468 258 E N 0.989 121.099 120.200 -0.149 0.000 2.344 258 E HA 0.461 4.811 4.350 -0.000 0.000 0.270 258 E C -0.290 176.191 176.600 -0.198 0.000 1.021 258 E CA -0.059 56.191 56.400 -0.250 0.000 0.887 258 E CB 0.483 29.828 29.700 -0.591 0.000 0.997 258 E HN 0.841 nan 8.360 nan 0.000 0.429 259 G N 1.986 110.700 108.800 -0.144 0.000 2.569 259 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 259 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 259 G C -1.336 173.528 174.900 -0.060 0.000 1.269 259 G CA -0.585 44.454 45.100 -0.102 0.000 0.959 259 G HN 0.441 nan 8.290 nan 0.000 0.478 260 V N 0.719 120.634 119.914 0.001 0.000 2.444 260 V HA 0.362 4.482 4.120 -0.000 0.000 0.294 260 V C -1.086 175.125 176.094 0.195 0.000 1.022 260 V CA -0.845 61.496 62.300 0.069 0.000 0.850 260 V CB 1.825 33.673 31.823 0.042 0.000 0.992 260 V HN 0.722 nan 8.190 nan 0.000 0.426 261 W N 5.310 126.626 121.300 0.027 0.000 2.433 261 W HA 0.409 5.069 4.660 -0.000 0.000 0.331 261 W C 1.003 177.592 176.519 0.117 0.000 1.110 261 W CA -1.436 55.956 57.345 0.077 0.000 1.450 261 W CB 0.649 30.153 29.460 0.073 0.000 1.348 261 W HN 0.665 nan 8.180 nan 0.000 0.415 262 K N 3.307 123.889 120.400 0.304 0.000 2.063 262 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 262 K C 1.845 178.432 176.600 -0.022 0.000 1.048 262 K CA 1.879 58.234 56.287 0.113 0.000 0.928 262 K CB 0.144 32.708 32.500 0.107 0.000 0.713 262 K HN 0.341 nan 8.250 nan 0.000 0.442 263 K N -0.250 120.088 120.400 -0.104 0.000 2.209 263 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 263 K C 0.914 177.143 176.600 -0.618 0.000 1.048 263 K CA 1.213 57.295 56.287 -0.343 0.000 0.940 263 K CB 0.028 32.319 32.500 -0.348 0.000 0.729 263 K HN 0.259 nan 8.250 nan 0.000 0.451 264 Y N -0.315 119.680 120.300 -0.507 0.000 2.557 264 Y HA 0.234 4.784 4.550 -0.000 0.000 0.247 264 Y C 0.535 176.326 175.900 -0.183 0.000 1.164 264 Y CA -0.912 56.962 58.100 -0.377 0.000 1.218 264 Y CB 0.673 38.809 38.460 -0.539 0.000 1.210 264 Y HN -0.168 nan 8.280 nan 0.000 0.529 265 S N 1.097 116.787 115.700 -0.016 0.000 3.549 265 S HA -0.213 4.257 4.470 -0.000 0.000 0.366 265 S C -0.314 174.318 174.600 0.053 0.000 1.012 265 S CA 0.229 58.438 58.200 0.015 0.000 1.141 265 S CB -1.304 61.888 63.200 -0.013 0.000 0.910 265 S HN 0.384 nan 8.310 nan 0.000 0.471 266 L N 2.047 123.338 121.223 0.114 0.000 2.313 266 L HA 0.553 4.893 4.340 -0.000 0.000 0.283 266 L C 0.375 177.322 176.870 0.129 0.000 1.013 266 L CA 0.084 55.007 54.840 0.138 0.000 0.816 266 L CB 1.639 43.821 42.059 0.205 0.000 1.236 266 L HN 0.138 nan 8.230 nan 0.000 0.419 267 T N 4.853 119.427 114.554 0.033 0.000 2.870 267 T HA 0.512 4.862 4.350 -0.000 0.000 0.300 267 T C -0.114 174.600 174.700 0.023 0.000 0.989 267 T CA 0.007 62.056 62.100 -0.086 0.000 1.139 267 T CB 0.615 69.278 68.868 -0.341 0.000 0.920 267 T HN 0.570 nan 8.240 nan 0.000 0.537 268 V N -0.017 119.905 119.914 0.014 0.000 3.158 268 V HA 1.021 5.141 4.120 -0.000 0.000 0.311 268 V C -0.599 175.547 176.094 0.087 0.000 1.181 268 V CA -1.614 60.740 62.300 0.090 0.000 1.054 268 V CB 1.722 33.574 31.823 0.048 0.000 1.085 268 V HN 0.960 nan 8.190 nan 0.000 0.446 269 A N 0.942 123.816 122.820 0.091 0.000 2.330 269 A HA 0.884 5.204 4.320 -0.000 0.000 0.327 269 A C -0.798 176.763 177.584 -0.038 0.000 1.155 269 A CA -0.665 51.400 52.037 0.047 0.000 0.803 269 A CB 1.550 20.560 19.000 0.016 0.000 1.208 269 A HN 1.491 nan 8.150 nan 0.000 0.477 270 V N 2.934 122.814 119.914 -0.056 0.000 2.447 270 V HA 0.341 4.461 4.120 -0.000 0.000 0.292 270 V C -0.038 176.043 176.094 -0.021 0.000 1.021 270 V CA -0.671 61.562 62.300 -0.112 0.000 0.850 270 V CB 1.384 33.026 31.823 -0.302 0.000 1.005 270 V HN 0.949 nan 8.190 nan 0.000 0.426 271 K N 2.652 123.076 120.400 0.040 0.000 2.172 271 K HA 0.671 4.991 4.320 -0.000 0.000 0.276 271 K C -0.272 176.535 176.600 0.345 0.000 1.013 271 K CA -0.054 56.330 56.287 0.162 0.000 0.913 271 K CB 1.556 34.127 32.500 0.117 0.000 1.055 271 K HN 0.762 nan 8.250 nan 0.000 0.461 272 T N 2.695 117.464 114.554 0.359 0.000 2.864 272 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 272 T C -0.696 174.089 174.700 0.141 0.000 1.082 272 T CA -0.801 61.485 62.100 0.310 0.000 1.009 272 T CB 0.755 69.761 68.868 0.231 0.000 1.234 272 T HN 0.495 nan 8.240 nan 0.000 0.526 278 M N 1.941 121.519 119.600 -0.036 0.000 3.470 278 M HA 0.602 5.082 4.480 -0.000 0.000 0.454 278 M C 0.065 176.367 176.300 0.004 0.000 1.631 278 M CA -0.226 55.062 55.300 -0.020 0.000 0.732 278 M CB 0.922 33.512 32.600 -0.017 0.000 1.454 278 M HN 0.314 nan 8.290 nan 0.000 0.521 279 E N 1.436 121.644 120.200 0.014 0.000 2.368 279 E HA 0.069 4.419 4.350 -0.000 0.000 0.188 279 E C 1.686 178.351 176.600 0.108 0.000 1.061 279 E CA 0.261 56.693 56.400 0.054 0.000 0.933 279 E CB 0.473 30.215 29.700 0.070 0.000 1.091 279 E HN 0.688 nan 8.360 nan 0.000 0.458 280 V N -1.264 118.703 119.914 0.089 0.000 2.343 280 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 280 V C 1.902 178.118 176.094 0.203 0.000 1.051 280 V CA 1.231 63.630 62.300 0.165 0.000 1.036 280 V CB -0.269 31.642 31.823 0.146 0.000 0.654 280 V HN 0.034 nan 8.190 nan 0.000 0.451 281 E N 0.494 120.768 120.200 0.123 0.000 2.150 281 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 281 E C 2.206 178.854 176.600 0.080 0.000 0.985 281 E CA 1.513 57.967 56.400 0.089 0.000 0.814 281 E CB -0.217 29.514 29.700 0.051 0.000 0.752 281 E HN 0.824 nan 8.360 nan 0.000 0.466 282 E N -0.565 119.688 120.200 0.088 0.000 2.152 282 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 282 E C 1.823 178.466 176.600 0.071 0.000 0.983 282 E CA 0.242 56.674 56.400 0.053 0.000 0.818 282 E CB -0.071 29.651 29.700 0.038 0.000 0.758 282 E HN 0.166 nan 8.360 nan 0.000 0.467 283 F N 0.988 120.944 119.950 0.009 0.000 2.146 283 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 283 F C 1.856 177.640 175.800 -0.026 0.000 1.096 283 F CA 1.152 59.163 58.000 0.019 0.000 1.275 283 F CB 0.046 39.106 39.000 0.100 0.000 1.008 283 F HN -0.039 nan 8.300 nan 0.000 0.480 284 L N 0.289 121.633 121.223 0.201 0.000 2.093 284 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 284 L C 2.519 179.353 176.870 -0.061 0.000 1.085 284 L CA 1.546 56.404 54.840 0.031 0.000 0.755 284 L CB -0.821 41.252 42.059 0.024 0.000 0.904 284 L HN 0.116 nan 8.230 nan 0.000 0.435 285 K N 0.603 120.979 120.400 -0.040 0.000 2.097 285 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 285 K C 2.048 178.572 176.600 -0.126 0.000 1.049 285 K CA 1.601 57.849 56.287 -0.065 0.000 0.933 285 K CB 0.058 32.534 32.500 -0.040 0.000 0.717 285 K HN 0.314 nan 8.250 nan 0.000 0.442 286 E N -0.037 120.058 120.200 -0.175 0.000 2.047 286 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 286 E C 1.819 178.233 176.600 -0.311 0.000 0.987 286 E CA 0.982 57.228 56.400 -0.256 0.000 0.799 286 E CB -0.140 29.370 29.700 -0.317 0.000 0.752 286 E HN 0.396 nan 8.360 nan 0.000 0.449 287 A N 1.333 123.944 122.820 -0.349 0.000 1.908 287 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 287 A C 2.406 179.809 177.584 -0.303 0.000 1.181 287 A CA 2.033 53.863 52.037 -0.345 0.000 0.627 287 A CB -0.861 17.959 19.000 -0.300 0.000 0.818 287 A HN 0.434 nan 8.150 nan 0.000 0.445 288 A N -0.750 121.940 122.820 -0.217 0.000 1.902 288 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 288 A C 2.230 179.713 177.584 -0.169 0.000 1.181 288 A CA 1.768 53.705 52.037 -0.167 0.000 0.623 288 A CB -0.877 18.069 19.000 -0.091 0.000 0.818 288 A HN 0.400 nan 8.150 nan 0.000 0.443 289 V N -0.134 119.671 119.914 -0.181 0.000 2.358 289 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 289 V C 2.603 178.501 176.094 -0.328 0.000 1.047 289 V CA 2.161 64.334 62.300 -0.212 0.000 1.035 289 V CB -0.656 31.012 31.823 -0.258 0.000 0.658 289 V HN 0.575 nan 8.190 nan 0.000 0.452 290 M N -0.705 118.679 119.600 -0.360 0.000 2.296 290 M HA -0.179 4.301 4.480 -0.000 0.000 0.265 290 M C 2.109 178.130 176.300 -0.466 0.000 1.064 290 M CA 1.618 56.675 55.300 -0.405 0.000 1.109 290 M CB -0.413 31.938 32.600 -0.414 0.000 1.396 290 M HN 0.235 nan 8.290 nan 0.000 0.430 291 K N -0.076 120.019 120.400 -0.508 0.000 2.283 291 K HA -0.105 4.215 4.320 -0.000 0.000 0.202 291 K C 1.449 177.939 176.600 -0.183 0.000 1.048 291 K CA 0.684 56.630 56.287 -0.569 0.000 0.948 291 K CB 0.046 32.231 32.500 -0.526 0.000 0.742 291 K HN 0.220 nan 8.250 nan 0.000 0.458 292 E N 0.576 120.702 120.200 -0.125 0.000 2.474 292 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 292 E C 0.594 177.231 176.600 0.063 0.000 1.041 292 E CA 0.290 56.709 56.400 0.032 0.000 0.874 292 E CB 0.176 29.958 29.700 0.137 0.000 0.914 292 E HN 0.431 nan 8.360 nan 0.000 0.498 293 I N -1.945 118.597 120.570 -0.047 0.000 2.509 293 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 293 I C -0.512 175.612 176.117 0.012 0.000 1.020 293 I CA -1.042 60.297 61.300 0.064 0.000 1.088 293 I CB 2.103 40.065 38.000 -0.063 0.000 1.267 293 I HN -0.314 nan 8.210 nan 0.000 0.430 294 K N 5.267 125.683 120.400 0.027 0.000 2.581 294 K HA 0.462 4.782 4.320 -0.000 0.000 0.249 294 K C -1.833 174.558 176.600 -0.349 0.000 0.966 294 K CA -0.531 55.698 56.287 -0.096 0.000 0.811 294 K CB 1.447 33.958 32.500 0.018 0.000 1.223 294 K HN 0.907 nan 8.250 nan 0.000 0.438 295 H N 4.150 122.955 119.070 -0.441 0.000 3.094 295 H HA 0.230 4.786 4.556 -0.000 0.000 0.346 295 H C -2.475 172.684 175.328 -0.282 0.000 1.238 295 H CA -1.401 54.326 56.048 -0.534 0.000 1.209 295 H CB 2.389 31.625 29.762 -0.878 0.000 1.911 295 H HN 0.368 nan 8.280 nan 0.000 0.540 296 P HA 0.001 nan 4.420 nan 0.000 0.222 296 P C -0.047 177.213 177.300 -0.066 0.000 1.147 296 P CA 1.131 64.076 63.100 -0.257 0.000 0.790 296 P CB 0.290 31.812 31.700 -0.297 0.000 0.780 297 N N -1.256 117.555 118.700 0.185 0.000 2.282 297 N HA 0.209 4.949 4.740 -0.000 0.000 0.240 297 N C -0.370 175.138 175.510 -0.004 0.000 1.182 297 N CA -0.103 52.998 53.050 0.084 0.000 0.874 297 N CB 0.240 38.767 38.487 0.067 0.000 1.126 297 N HN 0.064 nan 8.380 nan 0.000 0.516 298 L N 0.688 121.902 121.223 -0.016 0.000 2.341 298 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 298 L C 0.057 176.871 176.870 -0.094 0.000 1.005 298 L CA -1.135 53.649 54.840 -0.094 0.000 0.818 298 L CB 2.049 44.032 42.059 -0.127 0.000 1.259 298 L HN -0.092 nan 8.230 nan 0.000 0.418 299 V N 3.785 123.636 119.914 -0.105 0.000 2.681 299 V HA -0.123 3.997 4.120 -0.000 0.000 0.306 299 V C 0.376 176.412 176.094 -0.097 0.000 1.077 299 V CA 0.393 62.639 62.300 -0.090 0.000 1.224 299 V CB 1.049 32.821 31.823 -0.086 0.000 0.879 299 V HN 0.881 nan 8.190 nan 0.000 0.494 300 Q N 5.379 125.138 119.800 -0.068 0.000 2.314 300 Q HA 0.308 4.648 4.340 -0.000 0.000 0.257 300 Q C -0.511 175.446 176.000 -0.071 0.000 0.975 300 Q CA -0.843 54.926 55.803 -0.056 0.000 0.933 300 Q CB 1.249 29.980 28.738 -0.012 0.000 1.195 300 Q HN 0.785 nan 8.270 nan 0.000 0.426 301 L N 4.789 125.933 121.223 -0.131 0.000 2.453 301 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 301 L C -0.176 176.679 176.870 -0.026 0.000 1.182 301 L CA 0.863 55.587 54.840 -0.193 0.000 0.858 301 L CB 0.547 42.330 42.059 -0.460 0.000 1.120 301 L HN 0.906 nan 8.230 nan 0.000 0.474 302 L N 4.097 125.300 121.223 -0.032 0.000 2.500 302 L HA 0.515 4.855 4.340 -0.000 0.000 0.219 302 L C 0.915 177.811 176.870 0.043 0.000 1.057 302 L CA 0.378 55.221 54.840 0.004 0.000 0.854 302 L CB 0.087 42.022 42.059 -0.206 0.000 1.078 302 L HN 0.842 nan 8.230 nan 0.000 0.480 303 G N -0.266 108.532 108.800 -0.004 0.000 2.349 303 G HA2 0.466 4.426 3.960 -0.000 0.000 0.294 303 G HA3 0.466 4.426 3.960 -0.000 0.000 0.294 303 G C -1.874 173.021 174.900 -0.009 0.000 1.380 303 G CA 0.062 45.201 45.100 0.066 0.000 0.811 303 G HN -0.123 nan 8.290 nan 0.000 0.519 304 V N -3.894 116.037 119.914 0.027 0.000 3.130 304 V HA 0.830 4.950 4.120 -0.000 0.000 0.310 304 V C -0.645 175.464 176.094 0.026 0.000 1.158 304 V CA -1.128 61.183 62.300 0.018 0.000 1.029 304 V CB 1.594 33.396 31.823 -0.036 0.000 1.057 304 V HN 1.276 nan 8.190 nan 0.000 0.436 305 C N 2.047 121.375 119.300 0.048 0.000 2.653 305 C HA 0.672 5.132 4.460 -0.000 0.000 0.291 305 C C 0.986 175.954 174.990 -0.036 0.000 1.064 305 C CA 0.329 59.322 59.018 -0.042 0.000 1.469 305 C CB -0.169 27.450 27.740 -0.201 0.000 1.861 305 C HN 1.092 nan 8.230 nan 0.000 0.434 306 T N -1.959 112.512 114.554 -0.139 0.000 3.288 306 T HA 0.182 4.532 4.350 -0.000 0.000 0.293 306 T C 1.040 175.537 174.700 -0.338 0.000 1.008 306 T CA -0.290 61.532 62.100 -0.463 0.000 0.929 306 T CB -0.120 68.417 68.868 -0.552 0.000 1.152 306 T HN 0.580 nan 8.240 nan 0.000 0.517 307 R N 1.471 121.930 120.500 -0.067 0.000 2.189 307 R HA 0.214 4.554 4.340 -0.000 0.000 0.203 307 R C 0.554 176.933 176.300 0.131 0.000 1.012 307 R CA 0.589 56.691 56.100 0.004 0.000 1.015 307 R CB 0.214 30.508 30.300 -0.010 0.000 0.938 307 R HN 0.602 nan 8.270 nan 0.000 0.472 308 E N 0.447 120.780 120.200 0.222 0.000 2.392 308 E HA 0.328 4.678 4.350 -0.000 0.000 0.279 308 E C -3.114 173.566 176.600 0.134 0.000 0.964 308 E CA -2.746 53.772 56.400 0.197 0.000 0.777 308 E CB 1.669 31.395 29.700 0.044 0.000 1.249 308 E HN -0.281 nan 8.360 nan 0.000 0.449 309 P HA 0.231 nan 4.420 nan 0.000 0.270 309 P C -2.330 174.837 177.300 -0.221 0.000 1.223 309 P CA -0.716 62.139 63.100 -0.407 0.000 0.785 309 P CB -0.360 31.066 31.700 -0.458 0.000 0.923 310 P HA 0.217 nan 4.420 nan 0.000 0.280 310 P C -0.626 176.584 177.300 -0.151 0.000 1.244 310 P CA -0.128 62.821 63.100 -0.251 0.000 0.784 310 P CB 0.406 32.044 31.700 -0.102 0.000 0.913 311 F N 1.878 121.694 119.950 -0.223 0.000 2.471 311 F HA 0.199 4.726 4.527 -0.000 0.000 0.353 311 F C 0.799 176.686 175.800 0.144 0.000 1.113 311 F CA -0.281 57.614 58.000 -0.176 0.000 1.262 311 F CB 0.480 39.244 39.000 -0.393 0.000 1.146 311 F HN 0.238 nan 8.300 nan 0.000 0.578 312 Y N 2.785 123.280 120.300 0.326 0.000 2.485 312 Y HA 0.585 5.135 4.550 -0.000 0.000 0.345 312 Y C -0.204 175.868 175.900 0.287 0.000 0.998 312 Y CA -1.369 56.907 58.100 0.293 0.000 1.059 312 Y CB 2.391 40.918 38.460 0.111 0.000 1.234 312 Y HN 0.262 nan 8.280 nan 0.000 0.461 313 I N 4.219 124.992 120.570 0.337 0.000 2.436 313 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 313 I C -0.956 175.150 176.117 -0.017 0.000 1.010 313 I CA -0.578 60.737 61.300 0.025 0.000 1.098 313 I CB 1.840 39.715 38.000 -0.209 0.000 1.266 313 I HN 0.386 nan 8.210 nan 0.000 0.434 314 I N 5.839 126.370 120.570 -0.066 0.000 2.362 314 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 314 I C 0.354 176.396 176.117 -0.123 0.000 0.994 314 I CA -0.154 61.081 61.300 -0.109 0.000 1.158 314 I CB 1.781 39.677 38.000 -0.173 0.000 1.315 314 I HN 0.584 nan 8.210 nan 0.000 0.451 315 T N 1.154 115.654 114.554 -0.090 0.000 2.910 315 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 315 T C -0.283 174.407 174.700 -0.016 0.000 1.050 315 T CA -1.023 61.035 62.100 -0.070 0.000 1.011 315 T CB 1.407 70.234 68.868 -0.069 0.000 1.195 315 T HN 0.646 nan 8.240 nan 0.000 0.540 316 E N 0.423 120.628 120.200 0.008 0.000 2.459 316 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 316 E C -1.140 175.512 176.600 0.087 0.000 1.055 316 E CA -0.642 55.796 56.400 0.062 0.000 0.957 316 E CB 0.205 29.933 29.700 0.046 0.000 0.952 316 E HN 0.549 nan 8.360 nan 0.000 0.448 317 F N 3.065 123.000 119.950 -0.025 0.000 2.408 317 F HA 0.309 4.835 4.527 -0.000 0.000 0.344 317 F C -0.473 175.304 175.800 -0.038 0.000 1.112 317 F CA -1.007 56.967 58.000 -0.043 0.000 1.096 317 F CB 1.118 40.097 39.000 -0.035 0.000 1.129 317 F HN 0.357 nan 8.300 nan 0.000 0.486 318 M N 6.014 125.282 119.600 -0.553 0.000 2.149 318 M HA 0.168 4.648 4.480 -0.000 0.000 0.342 318 M C 1.090 177.099 176.300 -0.485 0.000 1.068 318 M CA -0.270 54.830 55.300 -0.333 0.000 0.991 318 M CB 1.279 33.740 32.600 -0.232 0.000 1.596 318 M HN 0.703 nan 8.290 nan 0.000 0.439 319 T N 2.068 116.469 114.554 -0.254 0.000 2.699 319 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 319 T C 1.105 175.543 174.700 -0.436 0.000 1.036 319 T CA 2.022 63.941 62.100 -0.300 0.000 1.147 319 T CB -0.200 68.345 68.868 -0.538 0.000 0.862 319 T HN 0.573 nan 8.240 nan 0.000 0.446 320 Y N 0.975 121.255 120.300 -0.034 0.000 2.468 320 Y HA 0.404 4.954 4.550 -0.000 0.000 0.268 320 Y C 1.720 177.638 175.900 0.030 0.000 1.177 320 Y CA -0.158 57.972 58.100 0.049 0.000 1.265 320 Y CB -0.131 38.373 38.460 0.073 0.000 1.103 320 Y HN 0.418 nan 8.280 nan 0.000 0.522 321 G N 1.441 110.226 108.800 -0.025 0.000 2.593 321 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.237 321 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.237 321 G C -0.470 174.479 174.900 0.082 0.000 1.312 321 G CA -0.396 44.700 45.100 -0.007 0.000 0.896 321 G HN 0.599 nan 8.290 nan 0.000 0.574 322 N N -0.337 118.467 118.700 0.173 0.000 2.503 322 N HA 0.432 5.172 4.740 -0.000 0.000 0.267 322 N C 1.323 176.959 175.510 0.209 0.000 1.214 322 N CA 0.078 53.265 53.050 0.227 0.000 0.959 322 N CB 1.149 39.829 38.487 0.322 0.000 1.142 322 N HN 0.992 nan 8.380 nan 0.000 0.455 323 L N 1.609 122.936 121.223 0.173 0.000 2.083 323 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 323 L C 1.721 178.723 176.870 0.219 0.000 1.083 323 L CA 1.293 56.230 54.840 0.162 0.000 0.752 323 L CB -0.996 41.113 42.059 0.084 0.000 0.899 323 L HN 0.822 nan 8.230 nan 0.000 0.433 324 L N -0.254 121.085 121.223 0.194 0.000 1.970 324 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 324 L C 2.115 179.095 176.870 0.182 0.000 1.071 324 L CA 2.164 57.115 54.840 0.186 0.000 0.751 324 L CB -1.088 41.077 42.059 0.176 0.000 0.889 324 L HN 0.330 nan 8.230 nan 0.000 0.432 325 D N -1.861 118.645 120.400 0.178 0.000 2.178 325 D HA -0.238 4.402 4.640 -0.000 0.000 0.201 325 D C 2.017 178.423 176.300 0.177 0.000 0.980 325 D CA 1.471 55.563 54.000 0.153 0.000 0.842 325 D CB -0.262 40.621 40.800 0.138 0.000 0.948 325 D HN 0.518 nan 8.370 nan 0.000 0.472 326 Y N 1.518 121.881 120.300 0.106 0.000 2.145 326 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 326 Y C 2.239 178.197 175.900 0.098 0.000 1.145 326 Y CA 1.350 59.511 58.100 0.103 0.000 1.148 326 Y CB -0.381 38.143 38.460 0.107 0.000 0.981 326 Y HN -0.113 nan 8.280 nan 0.000 0.507 327 L N -0.165 121.181 121.223 0.206 0.000 2.083 327 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 327 L C 2.566 179.505 176.870 0.115 0.000 1.083 327 L CA 1.616 56.553 54.840 0.161 0.000 0.752 327 L CB -0.456 41.702 42.059 0.166 0.000 0.899 327 L HN 0.179 nan 8.230 nan 0.000 0.433 328 R N -0.185 120.369 120.500 0.090 0.000 2.115 328 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 328 R C 1.789 178.085 176.300 -0.006 0.000 1.100 328 R CA 1.033 57.168 56.100 0.058 0.000 0.980 328 R CB -0.062 30.282 30.300 0.072 0.000 0.875 328 R HN 0.417 nan 8.270 nan 0.000 0.445 329 E N 0.087 120.266 120.200 -0.035 0.000 2.474 329 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 329 E C 0.602 177.115 176.600 -0.145 0.000 1.041 329 E CA -0.105 56.255 56.400 -0.065 0.000 0.874 329 E CB 0.273 29.959 29.700 -0.022 0.000 0.914 329 E HN 0.361 nan 8.360 nan 0.000 0.498 330 C N 0.842 120.004 119.300 -0.230 0.000 2.563 330 C HA 0.300 4.760 4.460 -0.000 0.000 0.358 330 C C 0.608 175.482 174.990 -0.193 0.000 1.336 330 C CA -1.355 57.474 59.018 -0.316 0.000 2.454 330 C CB 0.211 27.675 27.740 -0.460 0.000 2.448 330 C HN 0.145 nan 8.230 nan 0.000 0.670 331 N N 0.829 119.434 118.700 -0.159 0.000 2.415 331 N HA 0.211 4.951 4.740 -0.000 0.000 0.246 331 N C 1.054 176.499 175.510 -0.107 0.000 1.078 331 N CA -0.116 52.869 53.050 -0.110 0.000 0.942 331 N CB 0.121 38.572 38.487 -0.060 0.000 1.140 331 N HN 0.703 nan 8.380 nan 0.000 0.501 332 R N 1.762 122.157 120.500 -0.176 0.000 2.241 332 R HA -0.068 4.272 4.340 -0.000 0.000 0.224 332 R C 1.020 177.275 176.300 -0.075 0.000 1.101 332 R CA 0.825 56.801 56.100 -0.207 0.000 0.995 332 R CB 0.170 30.169 30.300 -0.501 0.000 0.870 332 R HN 0.634 nan 8.270 nan 0.000 0.463 333 Q N 0.514 120.279 119.800 -0.058 0.000 2.172 333 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 333 Q C 1.815 177.822 176.000 0.011 0.000 0.964 333 Q CA 1.133 56.924 55.803 -0.020 0.000 0.855 333 Q CB 0.060 28.785 28.738 -0.021 0.000 0.918 333 Q HN 0.495 nan 8.270 nan 0.000 0.444 334 E N 0.378 120.590 120.200 0.019 0.000 2.033 334 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 334 E C 0.167 176.795 176.600 0.046 0.000 0.979 334 E CA 0.533 56.972 56.400 0.066 0.000 0.802 334 E CB 0.507 30.262 29.700 0.092 0.000 0.763 334 E HN 0.004 nan 8.360 nan 0.000 0.449 335 V N 3.574 123.503 119.914 0.025 0.000 2.071 335 V HA 0.049 4.169 4.120 -0.000 0.000 0.254 335 V C 0.372 176.525 176.094 0.098 0.000 1.456 335 V CA -0.044 62.251 62.300 -0.009 0.000 1.383 335 V CB -0.393 31.479 31.823 0.082 0.000 1.433 335 V HN 0.233 nan 8.190 nan 0.000 0.499 336 S N 2.612 118.339 115.700 0.044 0.000 2.671 336 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 336 S C 1.683 176.324 174.600 0.069 0.000 1.174 336 S CA 0.011 58.260 58.200 0.082 0.000 1.004 336 S CB 1.518 64.747 63.200 0.048 0.000 1.077 336 S HN 0.593 nan 8.310 nan 0.000 0.553 337 A N 0.275 123.136 122.820 0.068 0.000 1.903 337 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 337 A C 2.272 179.885 177.584 0.049 0.000 1.191 337 A CA 2.031 54.093 52.037 0.042 0.000 0.638 337 A CB -1.484 17.541 19.000 0.041 0.000 0.823 337 A HN 1.054 nan 8.150 nan 0.000 0.451 338 V N -0.334 119.619 119.914 0.065 0.000 2.515 338 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 338 V C 2.397 178.585 176.094 0.156 0.000 1.058 338 V CA 2.194 64.561 62.300 0.112 0.000 1.064 338 V CB -0.301 31.572 31.823 0.083 0.000 0.675 338 V HN 0.347 nan 8.190 nan 0.000 0.461 339 V N 0.147 120.108 119.914 0.078 0.000 2.358 339 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 339 V C 2.371 178.480 176.094 0.026 0.000 1.047 339 V CA 2.187 64.516 62.300 0.049 0.000 1.035 339 V CB -0.560 31.155 31.823 -0.179 0.000 0.658 339 V HN 0.507 nan 8.190 nan 0.000 0.452 340 L N -0.664 120.536 121.223 -0.038 0.000 2.042 340 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 340 L C 2.512 179.333 176.870 -0.081 0.000 1.076 340 L CA 1.359 56.131 54.840 -0.114 0.000 0.749 340 L CB -0.777 41.167 42.059 -0.192 0.000 0.893 340 L HN 0.341 nan 8.230 nan 0.000 0.432 341 L N -0.690 120.545 121.223 0.020 0.000 2.012 341 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 341 L C 2.571 179.431 176.870 -0.017 0.000 1.073 341 L CA 1.881 56.755 54.840 0.056 0.000 0.748 341 L CB -0.882 41.325 42.059 0.247 0.000 0.891 341 L HN 0.182 nan 8.230 nan 0.000 0.431 342 Y N -0.111 120.132 120.300 -0.095 0.000 2.165 342 Y HA -0.280 4.270 4.550 -0.000 0.000 0.286 342 Y C 2.385 178.107 175.900 -0.295 0.000 1.155 342 Y CA 2.111 60.000 58.100 -0.351 0.000 1.164 342 Y CB -0.503 37.898 38.460 -0.098 0.000 0.978 342 Y HN 0.270 nan 8.280 nan 0.000 0.513 343 M N -0.429 118.997 119.600 -0.289 0.000 2.080 343 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 343 M C 2.477 178.583 176.300 -0.323 0.000 1.068 343 M CA 1.971 57.063 55.300 -0.348 0.000 1.109 343 M CB -0.654 31.823 32.600 -0.205 0.000 1.342 343 M HN 0.337 nan 8.290 nan 0.000 0.405 344 A N -0.256 122.354 122.820 -0.349 0.000 1.933 344 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 344 A C 2.206 179.482 177.584 -0.514 0.000 1.175 344 A CA 2.153 53.921 52.037 -0.449 0.000 0.628 344 A CB -1.083 17.474 19.000 -0.739 0.000 0.814 344 A HN 0.473 nan 8.150 nan 0.000 0.444 345 T N -0.037 114.186 114.554 -0.552 0.000 2.777 345 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 345 T C 2.063 176.690 174.700 -0.122 0.000 1.040 345 T CA 1.619 63.530 62.100 -0.314 0.000 1.141 345 T CB -0.228 68.449 68.868 -0.320 0.000 0.868 345 T HN 0.619 nan 8.240 nan 0.000 0.444 346 Q N 0.273 119.913 119.800 -0.265 0.000 2.084 346 Q HA -0.009 4.331 4.340 -0.000 0.000 0.202 346 Q C 2.325 178.245 176.000 -0.133 0.000 0.978 346 Q CA 1.228 56.902 55.803 -0.215 0.000 0.844 346 Q CB -0.375 28.124 28.738 -0.398 0.000 0.898 346 Q HN 0.506 nan 8.270 nan 0.000 0.426 347 I N 0.826 121.329 120.570 -0.112 0.000 2.226 347 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 347 I C 2.587 178.649 176.117 -0.091 0.000 1.100 347 I CA 1.331 62.605 61.300 -0.043 0.000 1.374 347 I CB -0.344 37.725 38.000 0.115 0.000 1.057 347 I HN 0.219 nan 8.210 nan 0.000 0.413 348 S N -0.780 114.903 115.700 -0.028 0.000 2.402 348 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 348 S C 2.131 176.647 174.600 -0.140 0.000 1.021 348 S CA 1.388 59.505 58.200 -0.139 0.000 0.974 348 S CB -0.530 62.750 63.200 0.133 0.000 0.800 348 S HN 0.402 nan 8.310 nan 0.000 0.484 349 S N 2.005 117.630 115.700 -0.124 0.000 2.356 349 S HA 0.005 4.475 4.470 -0.000 0.000 0.223 349 S C 2.196 176.510 174.600 -0.477 0.000 1.032 349 S CA 1.263 59.230 58.200 -0.389 0.000 1.005 349 S CB -0.998 62.095 63.200 -0.178 0.000 0.867 349 S HN 0.798 nan 8.310 nan 0.000 0.449 350 A N 1.628 124.145 122.820 -0.505 0.000 1.908 350 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 350 A C 2.221 179.518 177.584 -0.479 0.000 1.181 350 A CA 1.784 53.417 52.037 -0.673 0.000 0.627 350 A CB -0.560 18.221 19.000 -0.365 0.000 0.818 350 A HN 0.545 nan 8.150 nan 0.000 0.445 351 M N -0.843 118.434 119.600 -0.540 0.000 2.288 351 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 351 M C 1.966 177.922 176.300 -0.573 0.000 1.072 351 M CA 1.447 56.254 55.300 -0.822 0.000 1.132 351 M CB -1.285 30.239 32.600 -1.793 0.000 1.386 351 M HN 0.714 nan 8.290 nan 0.000 0.432 352 E N -0.381 119.622 120.200 -0.328 0.000 2.110 352 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 352 E C 2.046 178.614 176.600 -0.053 0.000 0.988 352 E CA 1.301 57.661 56.400 -0.067 0.000 0.804 352 E CB -0.201 29.469 29.700 -0.050 0.000 0.745 352 E HN 0.496 nan 8.360 nan 0.000 0.458 353 Y N 1.098 121.251 120.300 -0.246 0.000 2.163 353 Y HA -0.163 4.387 4.550 -0.000 0.000 0.288 353 Y C 1.954 177.809 175.900 -0.075 0.000 1.136 353 Y CA 1.648 59.656 58.100 -0.153 0.000 1.147 353 Y CB -0.245 38.044 38.460 -0.286 0.000 0.987 353 Y HN 0.011 nan 8.280 nan 0.000 0.509 354 L N 0.346 121.516 121.223 -0.089 0.000 2.079 354 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 354 L C 2.579 179.436 176.870 -0.021 0.000 1.081 354 L CA 1.991 56.803 54.840 -0.047 0.000 0.752 354 L CB -0.649 41.411 42.059 0.003 0.000 0.896 354 L HN 0.360 nan 8.230 nan 0.000 0.433 355 E N 0.688 120.879 120.200 -0.015 0.000 2.077 355 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 355 E C 2.270 178.863 176.600 -0.013 0.000 0.989 355 E CA 1.219 57.657 56.400 0.064 0.000 0.800 355 E CB 0.051 29.859 29.700 0.179 0.000 0.746 355 E HN 0.281 nan 8.360 nan 0.000 0.452 356 K N 0.267 120.628 120.400 -0.066 0.000 2.097 356 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 356 K C 1.530 178.040 176.600 -0.151 0.000 1.050 356 K CA 0.952 57.183 56.287 -0.092 0.000 0.938 356 K CB 0.165 32.611 32.500 -0.089 0.000 0.718 356 K HN -0.038 nan 8.250 nan 0.000 0.442 357 K N 1.178 121.441 120.400 -0.229 0.000 2.487 357 K HA 0.008 4.328 4.320 -0.000 0.000 0.192 357 K C 0.025 176.443 176.600 -0.304 0.000 1.027 357 K CA 0.142 56.298 56.287 -0.218 0.000 1.054 357 K CB -0.160 32.257 32.500 -0.137 0.000 0.824 357 K HN 0.245 nan 8.250 nan 0.000 0.510 358 N N 0.426 119.003 118.700 -0.206 0.000 2.735 358 N HA -0.202 4.537 4.740 -0.000 0.000 0.248 358 N C -0.647 174.679 175.510 -0.306 0.000 1.083 358 N CA 0.894 53.811 53.050 -0.221 0.000 0.703 358 N CB -1.702 36.632 38.487 -0.256 0.000 1.005 358 N HN 0.159 nan 8.380 nan 0.000 0.550 359 F N 0.221 120.134 119.950 -0.061 0.000 2.440 359 F HA 0.632 5.159 4.527 -0.000 0.000 0.328 359 F C 1.212 177.014 175.800 0.003 0.000 1.070 359 F CA -0.730 57.244 58.000 -0.045 0.000 1.011 359 F CB 1.181 40.137 39.000 -0.072 0.000 1.226 359 F HN -0.173 nan 8.300 nan 0.000 0.491 360 I N 1.379 122.093 120.570 0.239 0.000 2.569 360 I HA 0.178 4.348 4.170 -0.000 0.000 0.296 360 I C 0.625 176.840 176.117 0.164 0.000 1.028 360 I CA -0.596 60.825 61.300 0.201 0.000 1.082 360 I CB 1.958 40.067 38.000 0.181 0.000 1.264 360 I HN 0.689 nan 8.210 nan 0.000 0.429 361 H N 5.659 124.790 119.070 0.100 0.000 2.329 361 H HA 0.160 4.716 4.556 -0.000 0.000 0.306 361 H C 0.983 176.327 175.328 0.027 0.000 1.062 361 H CA 1.695 57.762 56.048 0.031 0.000 1.364 361 H CB 0.544 30.320 29.762 0.024 0.000 1.409 361 H HN 0.639 nan 8.280 nan 0.000 0.519 362 R N -0.774 119.924 120.500 0.330 0.000 3.426 362 R HA -0.154 4.185 4.340 -0.000 0.000 0.478 362 R C -0.623 175.843 176.300 0.276 0.000 0.673 362 R CA 1.201 57.426 56.100 0.207 0.000 1.455 362 R CB -1.418 28.814 30.300 -0.114 0.000 2.122 362 R HN 0.357 nan 8.270 nan 0.000 0.418 363 D N 0.402 121.088 120.400 0.476 0.000 3.100 363 D HA 0.153 4.793 4.640 -0.000 0.000 0.350 363 D C -1.308 175.081 176.300 0.148 0.000 1.310 363 D CA -0.379 53.812 54.000 0.318 0.000 0.741 363 D CB 0.364 41.310 40.800 0.244 0.000 1.248 363 D HN 0.029 nan 8.370 nan 0.000 0.527 364 L N 1.617 122.840 121.223 0.001 0.000 2.319 364 L HA 0.760 5.100 4.340 -0.000 0.000 0.280 364 L C -0.522 176.349 176.870 0.002 0.000 1.099 364 L CA 0.178 54.862 54.840 -0.260 0.000 0.828 364 L CB 0.656 42.652 42.059 -0.104 0.000 1.150 364 L HN 0.271 nan 8.230 nan 0.000 0.442 365 A N 3.771 126.550 122.820 -0.069 0.000 2.586 365 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 365 A C 0.399 178.004 177.584 0.036 0.000 1.062 365 A CA -0.133 51.892 52.037 -0.019 0.000 0.666 365 A CB 0.244 18.875 19.000 -0.615 0.000 1.281 365 A HN 1.039 nan 8.150 nan 0.000 0.421 366 A N 0.510 123.424 122.820 0.158 0.000 2.019 366 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 366 A C 1.898 179.554 177.584 0.120 0.000 1.164 366 A CA 1.930 54.045 52.037 0.131 0.000 0.644 366 A CB -0.627 18.484 19.000 0.184 0.000 0.805 366 A HN 1.066 nan 8.150 nan 0.000 0.449 367 R N -0.936 119.620 120.500 0.093 0.000 2.241 367 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 367 R C 0.389 176.847 176.300 0.263 0.000 1.101 367 R CA 1.451 57.642 56.100 0.152 0.000 0.995 367 R CB -0.409 29.938 30.300 0.078 0.000 0.870 367 R HN 0.292 nan 8.270 nan 0.000 0.463 368 N N 0.092 118.841 118.700 0.081 0.000 2.273 368 N HA 0.142 4.882 4.740 -0.000 0.000 0.231 368 N C -1.012 174.366 175.510 -0.219 0.000 1.134 368 N CA -0.095 52.860 53.050 -0.157 0.000 0.856 368 N CB 0.567 38.944 38.487 -0.184 0.000 1.068 368 N HN 0.161 nan 8.380 nan 0.000 0.510 369 C N 0.350 119.653 119.300 0.004 0.000 2.667 369 C HA 0.636 5.096 4.460 -0.000 0.000 0.323 369 C C 0.124 175.171 174.990 0.096 0.000 1.214 369 C CA -0.856 58.156 59.018 -0.010 0.000 1.721 369 C CB 1.527 29.255 27.740 -0.020 0.000 2.275 369 C HN 0.146 nan 8.230 nan 0.000 0.491 370 L N 1.450 122.694 121.223 0.035 0.000 2.341 370 L HA 0.828 5.168 4.340 -0.000 0.000 0.267 370 L C -0.948 175.885 176.870 -0.061 0.000 1.009 370 L CA -0.651 54.206 54.840 0.028 0.000 0.819 370 L CB 1.851 43.920 42.059 0.016 0.000 1.323 370 L HN 0.342 nan 8.230 nan 0.000 0.425 371 V N 0.684 120.543 119.914 -0.092 0.000 2.588 371 V HA 0.745 4.865 4.120 -0.000 0.000 0.304 371 V C 0.323 176.396 176.094 -0.035 0.000 1.042 371 V CA -0.375 61.825 62.300 -0.167 0.000 0.877 371 V CB 1.426 32.943 31.823 -0.510 0.000 0.996 371 V HN 0.918 nan 8.190 nan 0.000 0.425 372 G N 2.207 111.010 108.800 0.005 0.000 3.107 372 G HA2 0.607 4.566 3.960 -0.000 0.000 0.232 372 G HA3 0.607 4.566 3.960 -0.000 0.000 0.232 372 G C -0.605 174.437 174.900 0.238 0.000 1.339 372 G CA -0.482 44.675 45.100 0.096 0.000 1.033 372 G HN 0.515 nan 8.290 nan 0.000 0.567 373 E N 0.794 121.108 120.200 0.190 0.000 2.436 373 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 373 E C 0.355 176.999 176.600 0.072 0.000 1.063 373 E CA 0.010 56.528 56.400 0.197 0.000 0.944 373 E CB 0.129 29.901 29.700 0.120 0.000 0.950 373 E HN 0.425 nan 8.360 nan 0.000 0.444 374 N N 2.237 120.915 118.700 -0.037 0.000 2.735 374 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 374 N C -0.812 174.683 175.510 -0.025 0.000 1.083 374 N CA 1.216 54.198 53.050 -0.114 0.000 0.703 374 N CB -1.844 36.660 38.487 0.029 0.000 1.005 374 N HN 0.703 nan 8.380 nan 0.000 0.550 375 H N -3.437 115.698 119.070 0.107 0.000 2.776 375 H HA -0.211 4.345 4.556 -0.000 0.000 0.300 375 H C 0.614 175.945 175.328 0.005 0.000 1.161 375 H CA 0.702 56.786 56.048 0.059 0.000 1.147 375 H CB -1.163 28.717 29.762 0.197 0.000 1.366 375 H HN 0.375 nan 8.280 nan 0.000 0.397 376 L N 0.822 122.084 121.223 0.066 0.000 2.416 376 L HA 0.364 4.704 4.340 -0.000 0.000 0.272 376 L C -0.117 176.680 176.870 -0.121 0.000 1.161 376 L CA -0.046 54.776 54.840 -0.029 0.000 0.845 376 L CB 0.912 42.980 42.059 0.015 0.000 1.119 376 L HN 0.109 nan 8.230 nan 0.000 0.464 377 V N 5.516 125.312 119.914 -0.197 0.000 2.588 377 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 377 V C -0.275 175.736 176.094 -0.137 0.000 1.042 377 V CA -0.876 61.318 62.300 -0.176 0.000 0.877 377 V CB 1.843 33.535 31.823 -0.218 0.000 0.996 377 V HN 0.768 nan 8.190 nan 0.000 0.425 378 K N 2.865 123.203 120.400 -0.103 0.000 2.375 378 K HA 0.699 5.019 4.320 -0.000 0.000 0.249 378 K C -1.248 175.292 176.600 -0.101 0.000 0.942 378 K CA -0.860 55.371 56.287 -0.093 0.000 0.806 378 K CB 2.805 35.259 32.500 -0.076 0.000 1.227 378 K HN 0.389 nan 8.250 nan 0.000 0.430 379 V N 2.059 121.904 119.914 -0.114 0.000 2.583 379 V HA 0.421 4.540 4.120 -0.000 0.000 0.287 379 V C 0.151 176.153 176.094 -0.153 0.000 1.051 379 V CA -0.064 62.158 62.300 -0.129 0.000 1.010 379 V CB 1.006 32.755 31.823 -0.123 0.000 0.988 379 V HN 0.968 nan 8.190 nan 0.000 0.478 380 A N 3.604 126.276 122.820 -0.246 0.000 2.475 380 A HA 0.842 5.162 4.320 -0.000 0.000 0.281 380 A C -1.187 176.153 177.584 -0.406 0.000 1.263 380 A CA -0.510 51.278 52.037 -0.415 0.000 0.776 380 A CB 1.876 20.430 19.000 -0.742 0.000 1.347 380 A HN 0.681 nan 8.150 nan 0.000 0.443 381 D N -0.634 119.445 120.400 -0.534 0.000 2.386 381 D HA 0.427 5.066 4.640 -0.000 0.000 0.247 381 D C -0.909 175.215 176.300 -0.292 0.000 1.336 381 D CA -0.273 53.480 54.000 -0.411 0.000 0.976 381 D CB 0.222 40.756 40.800 -0.443 0.000 1.257 381 D HN 0.299 nan 8.370 nan 0.000 0.570 382 F N 1.679 121.629 119.950 -0.001 0.000 2.732 382 F HA 0.252 4.779 4.527 -0.000 0.000 0.303 382 F C 1.925 177.717 175.800 -0.013 0.000 1.110 382 F CA -0.161 57.843 58.000 0.007 0.000 1.355 382 F CB 0.600 39.677 39.000 0.128 0.000 1.081 382 F HN 0.606 nan 8.300 nan 0.000 0.565 383 G N 1.707 110.554 108.800 0.078 0.000 2.333 383 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.296 383 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.296 383 G C 0.604 175.473 174.900 -0.050 0.000 1.059 383 G CA 0.046 45.136 45.100 -0.017 0.000 1.050 383 G HN 0.488 nan 8.290 nan 0.000 0.508 384 L N 0.507 121.694 121.223 -0.060 0.000 2.492 384 L HA 0.008 4.348 4.340 -0.000 0.000 0.223 384 L C 2.893 179.425 176.870 -0.562 0.000 1.132 384 L CA 1.284 56.053 54.840 -0.119 0.000 0.850 384 L CB -0.233 41.883 42.059 0.095 0.000 0.966 384 L HN 0.606 nan 8.230 nan 0.000 0.454 385 S N -0.019 115.190 115.700 -0.818 0.000 2.402 385 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 385 S C 2.030 176.328 174.600 -0.504 0.000 1.021 385 S CA 0.429 57.932 58.200 -1.162 0.000 0.974 385 S CB -0.250 62.486 63.200 -0.773 0.000 0.800 385 S HN 0.396 nan 8.310 nan 0.000 0.484 386 R N 1.020 121.338 120.500 -0.303 0.000 2.152 386 R HA 0.131 4.471 4.340 -0.000 0.000 0.232 386 R C 1.972 178.198 176.300 -0.123 0.000 1.117 386 R CA 1.166 57.168 56.100 -0.163 0.000 0.981 386 R CB -0.642 29.598 30.300 -0.101 0.000 0.870 386 R HN 0.493 nan 8.270 nan 0.000 0.451 387 L N -0.347 120.795 121.223 -0.136 0.000 2.435 387 L HA 0.226 4.566 4.340 -0.000 0.000 0.195 387 L C 1.078 177.912 176.870 -0.060 0.000 1.072 387 L CA -0.054 54.739 54.840 -0.079 0.000 0.833 387 L CB -0.221 41.800 42.059 -0.064 0.000 1.081 387 L HN -0.025 nan 8.230 nan 0.000 0.485 388 M N 2.064 121.628 119.600 -0.061 0.000 2.427 388 M HA 0.038 4.518 4.480 -0.000 0.000 0.345 388 M C -0.595 175.736 176.300 0.053 0.000 1.653 388 M CA 0.649 55.967 55.300 0.030 0.000 1.138 388 M CB -0.048 32.646 32.600 0.155 0.000 1.995 388 M HN 0.122 nan 8.290 nan 0.000 0.459 389 T N 2.160 116.740 114.554 0.043 0.000 3.390 389 T HA 0.562 4.912 4.350 -0.000 0.000 0.351 389 T C 0.435 175.171 174.700 0.060 0.000 1.759 389 T CA -0.667 61.463 62.100 0.049 0.000 1.561 389 T CB 0.468 69.350 68.868 0.024 0.000 1.011 389 T HN 0.901 nan 8.240 nan 0.000 0.689 390 G N 0.372 109.227 108.800 0.091 0.000 3.039 390 G HA2 0.336 4.296 3.960 -0.000 0.000 0.202 390 G HA3 0.336 4.296 3.960 -0.000 0.000 0.202 390 G C -0.405 174.564 174.900 0.116 0.000 1.151 390 G CA -0.363 44.791 45.100 0.090 0.000 0.836 390 G HN 0.308 nan 8.290 nan 0.000 0.598 391 D N -0.678 119.790 120.400 0.114 0.000 2.379 391 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 391 D C 1.735 178.113 176.300 0.131 0.000 1.065 391 D CA 0.683 54.752 54.000 0.115 0.000 0.848 391 D CB 0.516 41.376 40.800 0.098 0.000 0.949 391 D HN 0.221 nan 8.370 nan 0.000 0.509 392 T N -0.412 114.218 114.554 0.127 0.000 2.812 392 T HA -0.064 4.285 4.350 -0.000 0.000 0.264 392 T C 0.196 174.833 174.700 -0.105 0.000 1.042 392 T CA 0.984 63.101 62.100 0.029 0.000 1.140 392 T CB 0.048 68.883 68.868 -0.055 0.000 0.870 392 T HN 0.111 nan 8.240 nan 0.000 0.445 393 Y N 0.682 121.044 120.300 0.104 0.000 2.409 393 Y HA 0.503 5.053 4.550 -0.000 0.000 0.339 393 Y C 0.187 176.165 175.900 0.130 0.000 1.033 393 Y CA -0.947 57.224 58.100 0.119 0.000 1.094 393 Y CB 1.678 40.175 38.460 0.063 0.000 1.210 393 Y HN -0.193 nan 8.280 nan 0.000 0.456 394 T N 2.380 117.126 114.554 0.321 0.000 2.824 394 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 394 T C -0.447 174.436 174.700 0.305 0.000 0.993 394 T CA -0.784 61.469 62.100 0.256 0.000 0.967 394 T CB 1.126 70.117 68.868 0.206 0.000 0.960 394 T HN 0.752 nan 8.240 nan 0.000 0.441 395 A N 2.770 125.725 122.820 0.225 0.000 2.363 395 A HA 0.529 4.849 4.320 -0.000 0.000 0.270 395 A C -0.228 177.533 177.584 0.294 0.000 1.121 395 A CA -0.287 51.874 52.037 0.208 0.000 0.800 395 A CB 0.200 19.267 19.000 0.111 0.000 1.052 395 A HN 0.948 nan 8.150 nan 0.000 0.493 396 H N 1.706 120.924 119.070 0.246 0.000 3.181 396 H HA 0.425 4.981 4.556 -0.000 0.000 0.331 396 H C 0.102 175.548 175.328 0.198 0.000 0.988 396 H CA 0.323 56.503 56.048 0.220 0.000 1.449 396 H CB 1.110 31.007 29.762 0.226 0.000 1.749 396 H HN 1.622 nan 8.280 nan 0.000 0.501 397 A N 3.150 125.748 122.820 -0.371 0.000 2.560 397 A HA -0.179 4.140 4.320 -0.000 0.000 0.299 397 A C 1.645 179.197 177.584 -0.054 0.000 1.484 397 A CA 1.672 53.549 52.037 -0.268 0.000 0.749 397 A CB -2.077 16.673 19.000 -0.417 0.000 1.072 397 A HN 1.983 nan 8.150 nan 0.000 0.426 398 G N -3.020 105.768 108.800 -0.021 0.000 2.199 398 G HA2 0.211 4.171 3.960 -0.000 0.000 0.254 398 G HA3 0.211 4.171 3.960 -0.000 0.000 0.254 398 G C 0.749 175.640 174.900 -0.016 0.000 0.982 398 G CA 1.257 46.351 45.100 -0.010 0.000 0.632 398 G HN 2.599 nan 8.290 nan 0.000 0.529 399 A N -0.462 122.362 122.820 0.007 0.000 2.322 399 A HA 0.876 5.196 4.320 -0.000 0.000 0.327 399 A C -0.095 177.382 177.584 -0.179 0.000 1.134 399 A CA -0.398 51.547 52.037 -0.152 0.000 0.831 399 A CB 1.263 20.122 19.000 -0.236 0.000 1.288 399 A HN 0.288 nan 8.150 nan 0.000 0.472 400 K N 0.214 120.396 120.400 -0.364 0.000 2.378 400 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 400 K C -1.958 174.492 176.600 -0.249 0.000 0.931 400 K CA -0.064 56.151 56.287 -0.119 0.000 0.794 400 K CB 1.749 34.230 32.500 -0.032 0.000 1.181 400 K HN 0.567 nan 8.250 nan 0.000 0.425 401 F N 2.718 122.838 119.950 0.283 0.000 2.551 401 F HA 0.348 4.875 4.527 -0.000 0.000 0.316 401 F C -2.037 173.901 175.800 0.229 0.000 1.089 401 F CA -2.338 55.837 58.000 0.292 0.000 0.915 401 F CB 1.960 41.084 39.000 0.208 0.000 1.186 401 F HN 0.291 nan 8.300 nan 0.000 0.456 402 P HA 0.129 nan 4.420 nan 0.000 0.251 402 P C 0.771 178.248 177.300 0.296 0.000 1.718 402 P CA -0.116 62.972 63.100 -0.020 0.000 1.119 402 P CB 0.310 31.727 31.700 -0.471 0.000 1.762 403 I N 2.675 123.388 120.570 0.238 0.000 2.185 403 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 403 I C 1.844 178.031 176.117 0.116 0.000 1.088 403 I CA 1.740 63.121 61.300 0.136 0.000 1.347 403 I CB -1.194 36.822 38.000 0.027 0.000 1.041 403 I HN 0.318 nan 8.210 nan 0.000 0.415 404 K N -1.201 119.305 120.400 0.177 0.000 2.525 404 K HA -0.108 4.212 4.320 -0.000 0.000 0.192 404 K C 1.590 178.213 176.600 0.039 0.000 1.029 404 K CA 0.440 56.731 56.287 0.007 0.000 1.029 404 K CB 0.054 32.507 32.500 -0.078 0.000 0.814 404 K HN 0.442 nan 8.250 nan 0.000 0.503 405 W N 0.867 122.275 121.300 0.181 0.000 3.008 405 W HA 0.127 4.787 4.660 -0.000 0.000 0.355 405 W C -0.087 176.620 176.519 0.312 0.000 1.095 405 W CA -0.168 57.347 57.345 0.283 0.000 1.738 405 W CB 0.738 30.323 29.460 0.208 0.000 1.091 405 W HN -0.212 nan 8.180 nan 0.000 0.574 406 T N 1.397 116.146 114.554 0.324 0.000 2.799 406 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 406 T C 0.354 174.827 174.700 -0.377 0.000 0.973 406 T CA -0.297 61.874 62.100 0.117 0.000 1.035 406 T CB 2.058 71.024 68.868 0.164 0.000 0.932 406 T HN -0.037 nan 8.240 nan 0.000 0.469 407 A N 4.951 127.428 122.820 -0.572 0.000 2.425 407 A HA 0.404 4.724 4.320 -0.000 0.000 0.242 407 A C -1.221 175.793 177.584 -0.951 0.000 1.077 407 A CA -1.158 50.161 52.037 -1.197 0.000 0.781 407 A CB -0.134 18.503 19.000 -0.606 0.000 1.020 407 A HN 0.517 nan 8.150 nan 0.000 0.494 408 P HA -0.200 nan 4.420 nan 0.000 0.215 408 P C 1.349 178.317 177.300 -0.554 0.000 1.153 408 P CA 1.673 64.280 63.100 -0.822 0.000 0.853 408 P CB 0.078 30.864 31.700 -1.524 0.000 0.788 409 E N -0.352 119.494 120.200 -0.589 0.000 2.204 409 E HA -0.086 4.263 4.350 -0.000 0.000 0.194 409 E C 1.538 177.934 176.600 -0.340 0.000 0.989 409 E CA 1.287 57.489 56.400 -0.330 0.000 0.824 409 E CB -0.989 28.606 29.700 -0.175 0.000 0.756 409 E HN 0.153 nan 8.360 nan 0.000 0.477 410 S N 1.337 116.738 115.700 -0.499 0.000 2.371 410 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 410 S C 2.165 176.467 174.600 -0.496 0.000 1.029 410 S CA 0.830 58.620 58.200 -0.682 0.000 0.978 410 S CB -0.252 62.293 63.200 -1.092 0.000 0.833 410 S HN 0.199 nan 8.310 nan 0.000 0.466 411 L N 1.098 122.022 121.223 -0.499 0.000 2.017 411 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 411 L C 2.784 179.286 176.870 -0.612 0.000 1.073 411 L CA 1.369 55.855 54.840 -0.590 0.000 0.745 411 L CB -0.643 41.145 42.059 -0.451 0.000 0.894 411 L HN 0.338 nan 8.230 nan 0.000 0.432 412 A N -1.046 121.395 122.820 -0.633 0.000 1.898 412 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 412 A C 1.472 178.627 177.584 -0.716 0.000 1.183 412 A CA 1.134 52.650 52.037 -0.868 0.000 0.622 412 A CB -0.378 17.887 19.000 -1.225 0.000 0.824 412 A HN 0.503 nan 8.150 nan 0.000 0.444 413 Y N -1.500 118.708 120.300 -0.154 0.000 2.641 413 Y HA 0.266 4.816 4.550 -0.000 0.000 0.248 413 Y C 0.694 176.575 175.900 -0.031 0.000 1.170 413 Y CA -0.615 57.438 58.100 -0.078 0.000 1.201 413 Y CB 0.244 38.662 38.460 -0.069 0.000 1.232 413 Y HN 0.250 nan 8.280 nan 0.000 0.537 414 N N 1.812 120.545 118.700 0.055 0.000 2.686 414 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 414 N C -0.611 174.985 175.510 0.143 0.000 1.082 414 N CA 1.002 54.154 53.050 0.170 0.000 0.725 414 N CB -0.528 38.147 38.487 0.313 0.000 1.009 414 N HN 0.492 nan 8.380 nan 0.000 0.545 415 K N 0.358 120.751 120.400 -0.012 0.000 2.284 415 K HA 0.232 4.552 4.320 -0.000 0.000 0.287 415 K C -0.314 176.197 176.600 -0.149 0.000 1.081 415 K CA 0.057 56.353 56.287 0.016 0.000 0.910 415 K CB 0.358 32.873 32.500 0.026 0.000 1.088 415 K HN -0.004 nan 8.250 nan 0.000 0.478 416 F N 1.133 121.138 119.950 0.091 0.000 2.469 416 F HA 0.345 4.872 4.527 -0.000 0.000 0.332 416 F C 0.722 176.576 175.800 0.092 0.000 1.103 416 F CA -0.326 57.735 58.000 0.100 0.000 0.979 416 F CB 1.861 40.930 39.000 0.115 0.000 1.137 416 F HN 0.507 nan 8.300 nan 0.000 0.463 417 S N 1.751 117.614 115.700 0.271 0.000 2.752 417 S HA 0.409 4.879 4.470 -0.000 0.000 0.284 417 S C 0.150 174.884 174.600 0.223 0.000 1.189 417 S CA -0.742 57.574 58.200 0.192 0.000 0.835 417 S CB 1.049 64.319 63.200 0.116 0.000 1.192 417 S HN 0.511 nan 8.310 nan 0.000 0.506 418 I N 1.231 121.915 120.570 0.191 0.000 2.493 418 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 418 I C 1.870 178.114 176.117 0.211 0.000 1.160 418 I CA 1.510 62.960 61.300 0.251 0.000 1.445 418 I CB -0.310 37.821 38.000 0.218 0.000 1.086 418 I HN 0.559 nan 8.210 nan 0.000 0.433 419 K N 0.269 120.744 120.400 0.125 0.000 2.217 419 K HA 0.023 4.343 4.320 -0.000 0.000 0.202 419 K C 2.275 178.970 176.600 0.158 0.000 1.051 419 K CA 1.331 57.666 56.287 0.081 0.000 0.952 419 K CB -0.677 31.852 32.500 0.048 0.000 0.736 419 K HN 0.534 nan 8.250 nan 0.000 0.453 420 S N 1.097 116.903 115.700 0.176 0.000 2.428 420 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 420 S C 1.413 176.238 174.600 0.374 0.000 1.014 420 S CA 0.936 59.261 58.200 0.209 0.000 0.957 420 S CB -0.088 63.163 63.200 0.085 0.000 0.784 420 S HN 0.117 nan 8.310 nan 0.000 0.499 421 D N 1.744 122.384 120.400 0.400 0.000 2.144 421 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 421 D C 2.119 178.773 176.300 0.591 0.000 0.978 421 D CA 0.853 55.164 54.000 0.519 0.000 0.833 421 D CB -0.501 40.648 40.800 0.582 0.000 0.961 421 D HN 0.315 nan 8.370 nan 0.000 0.470 422 V N 1.050 121.140 119.914 0.293 0.000 2.287 422 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 422 V C 2.213 178.483 176.094 0.293 0.000 1.053 422 V CA 1.402 63.695 62.300 -0.012 0.000 1.027 422 V CB -0.507 31.107 31.823 -0.348 0.000 0.646 422 V HN 0.389 nan 8.190 nan 0.000 0.447 423 W N 1.199 122.615 121.300 0.192 0.000 2.317 423 W HA -0.285 4.375 4.660 -0.000 0.000 0.318 423 W C 2.490 179.264 176.519 0.426 0.000 1.227 423 W CA 2.694 60.224 57.345 0.308 0.000 1.269 423 W CB -0.596 29.000 29.460 0.227 0.000 1.155 423 W HN 0.300 nan 8.180 nan 0.000 0.484 424 A N 0.037 123.308 122.820 0.751 0.000 1.933 424 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 424 A C 1.925 179.842 177.584 0.556 0.000 1.175 424 A CA 1.596 54.044 52.037 0.685 0.000 0.628 424 A CB -1.602 17.765 19.000 0.612 0.000 0.814 424 A HN 0.382 nan 8.150 nan 0.000 0.444 425 F N 1.306 121.492 119.950 0.394 0.000 2.161 425 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 425 F C 2.230 178.155 175.800 0.208 0.000 1.089 425 F CA 1.436 59.628 58.000 0.320 0.000 1.282 425 F CB -0.585 38.697 39.000 0.469 0.000 1.010 425 F HN 0.201 nan 8.300 nan 0.000 0.485 426 G N -0.219 108.649 108.800 0.112 0.000 2.422 426 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 426 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 426 G C 1.695 176.643 174.900 0.080 0.000 1.146 426 G CA 1.158 46.084 45.100 -0.291 0.000 0.769 426 G HN 0.346 nan 8.290 nan 0.000 0.547 427 V N 0.748 120.889 119.914 0.377 0.000 2.379 427 V HA -0.084 4.036 4.120 -0.000 0.000 0.245 427 V C 2.618 178.837 176.094 0.208 0.000 1.044 427 V CA 1.453 63.912 62.300 0.264 0.000 1.036 427 V CB -0.422 31.374 31.823 -0.043 0.000 0.664 427 V HN 0.359 nan 8.190 nan 0.000 0.453 428 L N -0.193 121.148 121.223 0.196 0.000 2.131 428 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 428 L C 2.131 178.963 176.870 -0.063 0.000 1.092 428 L CA 1.781 56.703 54.840 0.137 0.000 0.759 428 L CB -0.610 41.500 42.059 0.085 0.000 0.903 428 L HN 0.201 nan 8.230 nan 0.000 0.435 429 L N -2.144 118.921 121.223 -0.265 0.000 2.083 429 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 429 L C 2.391 179.241 176.870 -0.034 0.000 1.083 429 L CA 1.702 56.387 54.840 -0.258 0.000 0.752 429 L CB -0.686 41.185 42.059 -0.313 0.000 0.899 429 L HN 0.493 nan 8.230 nan 0.000 0.433 430 W N 1.342 122.594 121.300 -0.080 0.000 2.388 430 W HA -0.174 4.486 4.660 -0.000 0.000 0.294 430 W C 2.400 178.897 176.519 -0.035 0.000 1.212 430 W CA 1.428 58.766 57.345 -0.012 0.000 1.271 430 W CB 0.119 29.634 29.460 0.091 0.000 1.126 430 W HN 0.101 nan 8.180 nan 0.000 0.535 431 E N 0.151 120.538 120.200 0.312 0.000 2.077 431 E HA -0.256 4.093 4.350 -0.000 0.000 0.193 431 E C 2.069 178.643 176.600 -0.043 0.000 0.989 431 E CA 1.762 58.273 56.400 0.186 0.000 0.800 431 E CB -0.501 29.371 29.700 0.286 0.000 0.746 431 E HN 0.378 nan 8.360 nan 0.000 0.452 432 I N 1.279 121.798 120.570 -0.084 0.000 2.179 432 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 432 I C 2.552 178.460 176.117 -0.348 0.000 1.088 432 I CA 1.065 62.248 61.300 -0.195 0.000 1.357 432 I CB -0.296 37.590 38.000 -0.190 0.000 1.051 432 I HN 0.071 nan 8.210 nan 0.000 0.409 433 A N 0.193 122.823 122.820 -0.316 0.000 2.070 433 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 433 A C 2.134 179.470 177.584 -0.414 0.000 1.159 433 A CA 2.106 53.928 52.037 -0.358 0.000 0.656 433 A CB -0.932 17.895 19.000 -0.288 0.000 0.800 433 A HN 0.545 nan 8.150 nan 0.000 0.453 434 T N -6.430 107.841 114.554 -0.471 0.000 3.145 434 T HA 0.268 4.617 4.350 -0.000 0.000 0.255 434 T C 0.232 174.897 174.700 -0.058 0.000 1.039 434 T CA 0.013 61.886 62.100 -0.378 0.000 0.928 434 T CB -0.779 67.624 68.868 -0.775 0.000 1.029 434 T HN 0.493 nan 8.240 nan 0.000 0.554 435 Y N 1.285 121.494 120.300 -0.152 0.000 3.305 435 Y HA -0.137 4.413 4.550 -0.000 0.000 0.212 435 Y C 1.422 177.301 175.900 -0.036 0.000 1.248 435 Y CA 0.886 58.940 58.100 -0.078 0.000 1.359 435 Y CB -2.081 36.331 38.460 -0.081 0.000 1.407 435 Y HN 0.740 nan 8.280 nan 0.000 0.572 436 G N -1.012 107.827 108.800 0.065 0.000 2.140 436 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.211 436 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.211 436 G C 0.191 175.183 174.900 0.154 0.000 1.013 436 G CA -0.112 45.066 45.100 0.130 0.000 0.705 436 G HN 0.393 nan 8.290 nan 0.000 0.508 437 M N 1.076 120.740 119.600 0.106 0.000 2.245 437 M HA 0.312 4.792 4.480 -0.000 0.000 0.330 437 M C 0.977 177.504 176.300 0.378 0.000 1.098 437 M CA 0.278 55.694 55.300 0.193 0.000 1.172 437 M CB 0.577 33.247 32.600 0.117 0.000 1.467 437 M HN 0.183 nan 8.290 nan 0.000 0.454 438 S N 3.266 119.158 115.700 0.320 0.000 2.531 438 S HA 0.268 4.738 4.470 -0.000 0.000 0.279 438 S C -2.162 172.548 174.600 0.185 0.000 1.305 438 S CA -1.136 57.233 58.200 0.282 0.000 1.058 438 S CB 0.007 63.333 63.200 0.210 0.000 0.899 438 S HN 0.387 nan 8.310 nan 0.000 0.493 439 P HA 0.110 nan 4.420 nan 0.000 0.272 439 P C -0.704 176.332 177.300 -0.440 0.000 1.230 439 P CA -0.273 62.364 63.100 -0.771 0.000 0.788 439 P CB -0.114 31.000 31.700 -0.976 0.000 0.949 440 Y N -2.125 117.811 120.300 -0.607 0.000 2.981 440 Y HA -0.173 4.377 4.550 -0.000 0.000 0.204 440 Y C -1.515 174.299 175.900 -0.144 0.000 1.265 440 Y CA -0.326 57.593 58.100 -0.302 0.000 0.941 440 Y CB -2.392 35.912 38.460 -0.260 0.000 1.254 440 Y HN 0.359 nan 8.280 nan 0.000 0.469 441 P HA 0.192 nan 4.420 nan 0.000 0.271 441 P C 1.184 178.527 177.300 0.071 0.000 1.220 441 P CA 1.538 64.687 63.100 0.081 0.000 0.768 441 P CB 1.411 33.196 31.700 0.141 0.000 0.848 442 G N 3.082 111.917 108.800 0.059 0.000 2.205 442 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.261 442 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.261 442 G C 0.147 175.055 174.900 0.013 0.000 0.980 442 G CA -0.256 44.867 45.100 0.037 0.000 0.632 442 G HN 0.518 nan 8.290 nan 0.000 0.533 443 I N 2.134 122.710 120.570 0.010 0.000 2.371 443 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 443 I C -0.064 176.023 176.117 -0.050 0.000 1.028 443 I CA -0.776 60.499 61.300 -0.042 0.000 1.345 443 I CB 0.706 38.667 38.000 -0.064 0.000 1.407 443 I HN -0.005 nan 8.210 nan 0.000 0.501 444 D N 6.350 126.713 120.400 -0.062 0.000 2.455 444 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 444 D C 1.305 177.558 176.300 -0.078 0.000 1.138 444 D CA 0.034 54.003 54.000 -0.052 0.000 0.877 444 D CB 1.602 42.375 40.800 -0.045 0.000 1.187 444 D HN 0.460 nan 8.370 nan 0.000 0.451 445 L N 1.898 123.089 121.223 -0.053 0.000 2.081 445 L HA -0.272 4.068 4.340 -0.000 0.000 0.212 445 L C 2.558 179.376 176.870 -0.086 0.000 1.080 445 L CA 1.397 56.197 54.840 -0.067 0.000 0.754 445 L CB -0.509 41.541 42.059 -0.017 0.000 0.893 445 L HN 0.418 nan 8.230 nan 0.000 0.433 446 S N -1.272 114.388 115.700 -0.068 0.000 2.442 446 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 446 S C 1.796 176.345 174.600 -0.085 0.000 1.007 446 S CA 0.698 58.855 58.200 -0.072 0.000 0.965 446 S CB -0.143 63.026 63.200 -0.052 0.000 0.773 446 S HN 0.426 nan 8.310 nan 0.000 0.504 447 Q N 0.569 120.306 119.800 -0.105 0.000 2.392 447 Q HA 0.292 4.632 4.340 -0.000 0.000 0.203 447 Q C 2.207 178.110 176.000 -0.161 0.000 0.917 447 Q CA 0.278 56.007 55.803 -0.122 0.000 0.939 447 Q CB -0.297 28.357 28.738 -0.139 0.000 1.063 447 Q HN 0.530 nan 8.270 nan 0.000 0.516 448 V N 0.385 120.181 119.914 -0.197 0.000 2.261 448 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 448 V C 2.019 177.994 176.094 -0.198 0.000 1.047 448 V CA 1.938 64.053 62.300 -0.310 0.000 1.015 448 V CB -0.801 30.768 31.823 -0.423 0.000 0.642 448 V HN 0.282 nan 8.190 nan 0.000 0.446 449 Y N 1.323 121.492 120.300 -0.218 0.000 2.081 449 Y HA -0.350 4.199 4.550 -0.000 0.000 0.280 449 Y C 2.688 178.552 175.900 -0.061 0.000 1.163 449 Y CA 2.548 60.563 58.100 -0.142 0.000 1.135 449 Y CB -0.209 38.145 38.460 -0.177 0.000 0.970 449 Y HN 0.388 nan 8.280 nan 0.000 0.498 450 E N 0.221 120.469 120.200 0.081 0.000 2.085 450 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 450 E C 2.026 178.573 176.600 -0.088 0.000 0.994 450 E CA 1.965 58.374 56.400 0.016 0.000 0.801 450 E CB -0.631 29.067 29.700 -0.003 0.000 0.743 450 E HN 0.607 nan 8.360 nan 0.000 0.453 451 L N -0.004 121.153 121.223 -0.110 0.000 2.012 451 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 451 L C 2.652 179.518 176.870 -0.008 0.000 1.073 451 L CA 1.261 56.042 54.840 -0.099 0.000 0.748 451 L CB -0.540 41.380 42.059 -0.231 0.000 0.891 451 L HN 0.236 nan 8.230 nan 0.000 0.431 452 L N -0.408 120.799 121.223 -0.027 0.000 2.042 452 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 452 L C 2.595 179.439 176.870 -0.044 0.000 1.076 452 L CA 1.480 56.366 54.840 0.077 0.000 0.749 452 L CB -0.542 41.584 42.059 0.111 0.000 0.893 452 L HN 0.343 nan 8.230 nan 0.000 0.432 453 E N 0.564 120.573 120.200 -0.318 0.000 2.209 453 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 453 E C 1.487 177.781 176.600 -0.511 0.000 0.993 453 E CA 1.110 57.032 56.400 -0.798 0.000 0.819 453 E CB 0.183 29.551 29.700 -0.554 0.000 0.745 453 E HN 0.366 nan 8.360 nan 0.000 0.477 454 K N 0.185 120.437 120.400 -0.246 0.000 2.469 454 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 454 K C -0.488 176.073 176.600 -0.065 0.000 1.028 454 K CA 0.388 56.590 56.287 -0.141 0.000 1.170 454 K CB 0.585 33.033 32.500 -0.086 0.000 0.874 454 K HN 0.055 nan 8.250 nan 0.000 0.507 455 D N -1.075 119.285 120.400 -0.066 0.000 3.070 455 D HA -0.235 4.405 4.640 -0.000 0.000 0.210 455 D C -0.492 175.850 176.300 0.070 0.000 1.103 455 D CA 0.821 54.822 54.000 0.002 0.000 0.980 455 D CB -1.542 39.243 40.800 -0.024 0.000 1.100 455 D HN 0.340 nan 8.370 nan 0.000 0.423 456 Y N 1.603 121.896 120.300 -0.012 0.000 2.497 456 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 456 Y C 0.631 176.552 175.900 0.036 0.000 1.199 456 Y CA 0.439 58.546 58.100 0.012 0.000 1.425 456 Y CB 0.495 38.953 38.460 -0.003 0.000 1.291 456 Y HN -0.161 nan 8.280 nan 0.000 0.562 457 R N 5.806 125.941 120.500 -0.609 0.000 2.698 457 R HA 0.311 4.650 4.340 -0.000 0.000 0.275 457 R C -0.891 175.023 176.300 -0.643 0.000 1.001 457 R CA -1.115 54.728 56.100 -0.428 0.000 0.896 457 R CB 1.710 31.958 30.300 -0.086 0.000 1.218 457 R HN 0.852 nan 8.270 nan 0.000 0.462 458 M N 2.543 121.796 119.600 -0.578 0.000 2.245 458 M HA -0.025 4.455 4.480 -0.000 0.000 0.335 458 M C 1.158 177.484 176.300 0.044 0.000 1.155 458 M CA 0.964 56.013 55.300 -0.419 0.000 1.055 458 M CB 0.143 32.219 32.600 -0.874 0.000 1.670 458 M HN 0.412 nan 8.290 nan 0.000 0.447 459 E N 3.239 123.466 120.200 0.045 0.000 2.371 459 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 459 E C -0.385 176.144 176.600 -0.118 0.000 1.134 459 E CA -0.826 55.583 56.400 0.015 0.000 0.919 459 E CB 0.710 30.396 29.700 -0.022 0.000 1.025 459 E HN 0.577 nan 8.360 nan 0.000 0.438 460 R N 1.595 121.644 120.500 -0.753 0.000 2.458 460 R HA 0.090 4.430 4.340 -0.000 0.000 0.303 460 R C -2.055 174.040 176.300 -0.341 0.000 1.013 460 R CA -1.008 54.527 56.100 -0.943 0.000 1.026 460 R CB -0.094 29.524 30.300 -1.137 0.000 0.948 460 R HN 0.349 nan 8.270 nan 0.000 0.417 461 P HA -0.059 nan 4.420 nan 0.000 0.267 461 P C -0.995 176.192 177.300 -0.188 0.000 1.200 461 P CA -0.085 62.860 63.100 -0.257 0.000 0.772 461 P CB 0.568 32.007 31.700 -0.434 0.000 0.855 462 E N 1.522 121.637 120.200 -0.142 0.000 2.529 462 E HA 0.197 4.547 4.350 -0.000 0.000 0.259 462 E C 1.384 177.939 176.600 -0.076 0.000 0.966 462 E CA 1.706 58.050 56.400 -0.093 0.000 0.937 462 E CB -0.623 29.038 29.700 -0.065 0.000 0.923 462 E HN 0.683 nan 8.360 nan 0.000 0.468 463 G N 3.194 111.960 108.800 -0.057 0.000 2.189 463 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.267 463 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.267 463 G C 0.451 175.327 174.900 -0.040 0.000 0.975 463 G CA 0.180 45.260 45.100 -0.033 0.000 0.644 463 G HN 0.765 nan 8.290 nan 0.000 0.537 464 C N 2.708 121.965 119.300 -0.072 0.000 2.576 464 C HA 0.595 5.055 4.460 -0.000 0.000 0.401 464 C C -1.082 173.900 174.990 -0.014 0.000 1.314 464 C CA -1.795 57.191 59.018 -0.053 0.000 1.855 464 C CB -0.015 27.676 27.740 -0.081 0.000 2.537 464 C HN 0.397 nan 8.230 nan 0.000 0.578 465 P HA 0.132 nan 4.420 nan 0.000 0.269 465 P C 0.462 177.794 177.300 0.053 0.000 1.209 465 P CA 0.266 63.386 63.100 0.032 0.000 0.776 465 P CB 0.465 32.193 31.700 0.047 0.000 0.876 466 E N 1.488 121.716 120.200 0.047 0.000 2.097 466 E HA -0.249 4.100 4.350 -0.000 0.000 0.196 466 E C 1.442 178.080 176.600 0.063 0.000 1.000 466 E CA 1.549 57.996 56.400 0.078 0.000 0.804 466 E CB -0.200 29.530 29.700 0.051 0.000 0.740 466 E HN 0.461 nan 8.360 nan 0.000 0.454 467 K N 0.187 120.599 120.400 0.021 0.000 2.211 467 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 467 K C 2.053 178.622 176.600 -0.052 0.000 1.050 467 K CA 0.702 56.972 56.287 -0.027 0.000 0.945 467 K CB 0.129 32.605 32.500 -0.039 0.000 0.732 467 K HN -0.021 nan 8.250 nan 0.000 0.451 468 V N 0.323 120.244 119.914 0.012 0.000 2.307 468 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 468 V C 1.958 178.065 176.094 0.022 0.000 1.045 468 V CA 1.601 63.924 62.300 0.038 0.000 1.024 468 V CB -0.518 31.383 31.823 0.130 0.000 0.651 468 V HN 0.282 nan 8.190 nan 0.000 0.449 469 Y N 1.494 121.747 120.300 -0.078 0.000 2.224 469 Y HA -0.206 4.343 4.550 -0.000 0.000 0.289 469 Y C 2.472 178.282 175.900 -0.150 0.000 1.146 469 Y CA 1.723 59.760 58.100 -0.105 0.000 1.182 469 Y CB -0.341 38.088 38.460 -0.052 0.000 0.983 469 Y HN 0.436 nan 8.280 nan 0.000 0.524 470 E N -0.614 119.466 120.200 -0.199 0.000 2.085 470 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 470 E C 2.024 178.424 176.600 -0.333 0.000 0.994 470 E CA 1.292 57.521 56.400 -0.285 0.000 0.801 470 E CB -0.395 29.212 29.700 -0.154 0.000 0.743 470 E HN 0.321 nan 8.360 nan 0.000 0.453 471 L N 0.699 121.749 121.223 -0.289 0.000 2.056 471 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 471 L C 2.234 178.863 176.870 -0.401 0.000 1.078 471 L CA 1.622 56.284 54.840 -0.296 0.000 0.749 471 L CB -0.549 41.342 42.059 -0.280 0.000 0.901 471 L HN 0.195 nan 8.230 nan 0.000 0.433 472 M N -1.393 117.893 119.600 -0.524 0.000 2.080 472 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 472 M C 2.216 177.726 176.300 -1.317 0.000 1.068 472 M CA 1.506 56.206 55.300 -1.000 0.000 1.109 472 M CB -0.453 31.520 32.600 -1.046 0.000 1.342 472 M HN 0.132 nan 8.290 nan 0.000 0.405 473 R N 0.223 120.150 120.500 -0.955 0.000 2.127 473 R HA -0.067 4.273 4.340 -0.000 0.000 0.238 473 R C 2.186 178.255 176.300 -0.385 0.000 1.134 473 R CA 1.642 57.379 56.100 -0.605 0.000 0.975 473 R CB -1.110 28.868 30.300 -0.536 0.000 0.865 473 R HN 0.451 nan 8.270 nan 0.000 0.447 474 A N 0.172 122.769 122.820 -0.373 0.000 1.968 474 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 474 A C 2.494 179.941 177.584 -0.228 0.000 1.169 474 A CA 1.182 53.078 52.037 -0.235 0.000 0.638 474 A CB -0.645 18.231 19.000 -0.207 0.000 0.812 474 A HN 0.376 nan 8.150 nan 0.000 0.446 475 C N -2.007 117.068 119.300 -0.375 0.000 2.432 475 C HA -0.080 4.380 4.460 -0.000 0.000 0.280 475 C C 1.464 176.292 174.990 -0.271 0.000 1.353 475 C CA -0.098 58.726 59.018 -0.323 0.000 1.766 475 C CB -1.401 26.073 27.740 -0.442 0.000 1.924 475 C HN 0.816 nan 8.230 nan 0.000 0.509 476 W N 0.726 121.744 121.300 -0.471 0.000 3.305 476 W HA 0.284 4.944 4.660 -0.000 0.000 0.392 476 W C 0.498 176.904 176.519 -0.189 0.000 1.121 476 W CA -0.534 56.310 57.345 -0.835 0.000 1.909 476 W CB -1.141 27.738 29.460 -0.967 0.000 1.065 476 W HN 0.378 nan 8.180 nan 0.000 0.714 477 Q N 0.384 120.285 119.800 0.169 0.000 2.315 477 Q HA -0.135 4.205 4.340 -0.000 0.000 0.289 477 Q C 1.469 177.734 176.000 0.442 0.000 1.044 477 Q CA 0.267 56.219 55.803 0.249 0.000 0.920 477 Q CB 0.954 29.773 28.738 0.134 0.000 1.214 477 Q HN 0.376 nan 8.270 nan 0.000 0.392 478 W N 3.930 125.372 121.300 0.236 0.000 2.338 478 W HA -0.171 4.489 4.660 -0.000 0.000 0.304 478 W C 0.374 176.978 176.519 0.141 0.000 1.212 478 W CA 0.954 58.420 57.345 0.203 0.000 1.264 478 W CB 0.299 29.814 29.460 0.091 0.000 1.142 478 W HN 0.562 nan 8.180 nan 0.000 0.512 479 N N 1.320 120.161 118.700 0.235 0.000 2.422 479 N HA 0.065 4.805 4.740 -0.000 0.000 0.264 479 N C -1.579 173.968 175.510 0.061 0.000 1.063 479 N CA -1.817 51.294 53.050 0.101 0.000 0.959 479 N CB 1.296 39.878 38.487 0.158 0.000 1.087 479 N HN -0.137 nan 8.380 nan 0.000 0.483 480 P HA -0.165 nan 4.420 nan 0.000 0.216 480 P C 1.075 178.392 177.300 0.028 0.000 1.150 480 P CA 1.314 64.428 63.100 0.024 0.000 0.843 480 P CB 0.042 31.738 31.700 -0.008 0.000 0.787 481 S N -1.104 114.610 115.700 0.024 0.000 2.447 481 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 481 S C 1.486 176.096 174.600 0.017 0.000 1.006 481 S CA 0.998 59.208 58.200 0.017 0.000 0.957 481 S CB -0.977 62.233 63.200 0.016 0.000 0.773 481 S HN 0.042 nan 8.310 nan 0.000 0.507 482 D N 1.386 121.806 120.400 0.034 0.000 2.355 482 D HA 0.139 4.779 4.640 -0.000 0.000 0.218 482 D C 0.636 176.941 176.300 0.008 0.000 1.004 482 D CA 0.266 54.283 54.000 0.028 0.000 0.880 482 D CB 0.049 40.883 40.800 0.056 0.000 0.911 482 D HN 0.521 nan 8.370 nan 0.000 0.528 483 R N 1.359 121.863 120.500 0.006 0.000 2.531 483 R HA 0.305 4.645 4.340 -0.000 0.000 0.273 483 R C -2.186 174.067 176.300 -0.078 0.000 1.070 483 R CA -1.379 54.703 56.100 -0.029 0.000 1.112 483 R CB 0.354 30.651 30.300 -0.005 0.000 1.049 483 R HN -0.021 nan 8.270 nan 0.000 0.508 484 P HA 0.010 nan 4.420 nan 0.000 0.274 484 P C -0.579 176.602 177.300 -0.199 0.000 1.237 484 P CA -0.371 62.645 63.100 -0.139 0.000 0.793 484 P CB 0.967 32.578 31.700 -0.148 0.000 0.977 485 S N 0.574 116.187 115.700 -0.144 0.000 2.614 485 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 485 S C 0.999 175.489 174.600 -0.182 0.000 1.303 485 S CA -0.297 57.812 58.200 -0.153 0.000 1.000 485 S CB -0.120 63.059 63.200 -0.035 0.000 0.935 485 S HN 0.221 nan 8.310 nan 0.000 0.551 486 F N 0.874 120.793 119.950 -0.052 0.000 2.293 486 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 486 F C 2.717 178.503 175.800 -0.024 0.000 1.086 486 F CA 1.001 58.945 58.000 -0.093 0.000 1.375 486 F CB -1.181 37.745 39.000 -0.124 0.000 1.045 486 F HN 0.783 nan 8.300 nan 0.000 0.516 487 A N 0.151 123.077 122.820 0.177 0.000 1.865 487 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 487 A C 2.168 179.823 177.584 0.119 0.000 1.191 487 A CA 2.060 54.183 52.037 0.142 0.000 0.623 487 A CB -0.855 18.201 19.000 0.093 0.000 0.826 487 A HN 0.426 nan 8.150 nan 0.000 0.444 488 E N -0.520 119.709 120.200 0.048 0.000 2.077 488 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 488 E C 1.924 178.514 176.600 -0.015 0.000 0.989 488 E CA 1.260 57.663 56.400 0.004 0.000 0.800 488 E CB -0.294 29.383 29.700 -0.038 0.000 0.746 488 E HN 0.711 nan 8.360 nan 0.000 0.452 489 I N 0.367 120.930 120.570 -0.011 0.000 2.179 489 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 489 I C 2.564 178.745 176.117 0.107 0.000 1.088 489 I CA 1.390 62.678 61.300 -0.021 0.000 1.357 489 I CB -0.281 37.711 38.000 -0.015 0.000 1.051 489 I HN 0.167 nan 8.210 nan 0.000 0.409 490 H N 0.785 119.935 119.070 0.132 0.000 2.352 490 H HA -0.260 4.296 4.556 -0.000 0.000 0.299 490 H C 2.171 177.598 175.328 0.165 0.000 1.097 490 H CA 2.148 58.313 56.048 0.195 0.000 1.311 490 H CB -0.046 29.792 29.762 0.127 0.000 1.377 490 H HN 0.207 nan 8.280 nan 0.000 0.504 491 Q N 0.528 120.332 119.800 0.007 0.000 2.084 491 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 491 Q C 2.372 178.332 176.000 -0.066 0.000 0.978 491 Q CA 1.962 57.743 55.803 -0.037 0.000 0.844 491 Q CB -0.775 27.979 28.738 0.026 0.000 0.898 491 Q HN 0.564 nan 8.270 nan 0.000 0.426 492 A N -0.670 122.091 122.820 -0.099 0.000 1.902 492 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 492 A C 1.850 179.339 177.584 -0.159 0.000 1.181 492 A CA 1.441 53.376 52.037 -0.172 0.000 0.623 492 A CB -0.848 17.976 19.000 -0.294 0.000 0.818 492 A HN 0.459 nan 8.150 nan 0.000 0.443 493 F N 0.269 120.202 119.950 -0.028 0.000 2.163 493 F HA -0.068 4.458 4.527 -0.000 0.000 0.297 493 F C 2.750 178.563 175.800 0.021 0.000 1.094 493 F CA 1.328 59.333 58.000 0.009 0.000 1.290 493 F CB -0.899 38.111 39.000 0.016 0.000 1.017 493 F HN 0.187 nan 8.300 nan 0.000 0.483 494 E N -0.656 119.591 120.200 0.078 0.000 2.058 494 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 494 E C 2.334 179.013 176.600 0.132 0.000 0.997 494 E CA 1.721 58.169 56.400 0.080 0.000 0.801 494 E CB -1.146 28.502 29.700 -0.086 0.000 0.746 494 E HN 0.446 nan 8.360 nan 0.000 0.450 495 T N 0.554 115.146 114.554 0.064 0.000 2.720 495 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 495 T C 2.002 176.741 174.700 0.065 0.000 1.037 495 T CA 1.865 63.993 62.100 0.047 0.000 1.144 495 T CB -0.314 68.559 68.868 0.007 0.000 0.864 495 T HN 0.276 nan 8.240 nan 0.000 0.444 496 M N -0.034 119.626 119.600 0.100 0.000 2.077 496 M HA 0.035 4.515 4.480 -0.000 0.000 0.261 496 M C 2.087 178.483 176.300 0.161 0.000 1.070 496 M CA 1.565 56.939 55.300 0.123 0.000 1.125 496 M CB -0.577 32.123 32.600 0.166 0.000 1.339 496 M HN 0.158 nan 8.290 nan 0.000 0.409 497 F N 1.475 121.486 119.950 0.101 0.000 2.250 497 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 497 F C 1.467 177.297 175.800 0.050 0.000 1.077 497 F CA 1.097 59.151 58.000 0.090 0.000 1.348 497 F CB -0.308 38.764 39.000 0.120 0.000 1.040 497 F HN 0.137 nan 8.300 nan 0.000 0.509 498 Q N 0.000 119.794 119.800 -0.009 0.000 2.315 498 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 498 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 498 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481