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 3cs9_1_D DATA FIRST_RESID 233 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWX XXXXTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQES 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 233 D HA 0.000 nan 4.640 nan 0.000 0.175 233 D C 0.000 176.352 176.300 0.086 0.000 2.045 233 D CA 0.000 54.060 54.000 0.100 0.000 0.868 233 D CB 0.000 40.882 40.800 0.137 0.000 0.688 234 K N 1.591 122.009 120.400 0.030 0.000 2.152 234 K HA -0.120 4.202 4.320 0.003 0.000 0.206 234 K C 1.126 177.664 176.600 -0.103 0.000 1.048 234 K CA 1.058 57.290 56.287 -0.091 0.000 0.933 234 K CB -0.121 32.239 32.500 -0.234 0.000 0.721 234 K HN 0.449 nan 8.250 nan 0.000 0.447 235 W N 1.985 123.299 121.300 0.023 0.000 2.467 235 W HA 0.040 4.702 4.660 0.003 0.000 0.275 235 W C 0.627 177.154 176.519 0.013 0.000 1.239 235 W CA -0.118 57.236 57.345 0.015 0.000 1.266 235 W CB -0.191 29.268 29.460 -0.000 0.000 1.112 235 W HN 0.109 nan 8.180 nan 0.000 0.576 236 E N 1.889 122.226 120.200 0.229 0.000 2.502 236 E HA 0.041 4.393 4.350 0.003 0.000 0.261 236 E C 0.007 176.675 176.600 0.113 0.000 0.974 236 E CA 0.765 57.253 56.400 0.147 0.000 0.936 236 E CB 0.074 29.841 29.700 0.112 0.000 0.926 236 E HN 0.207 nan 8.360 nan 0.000 0.459 237 M N 1.300 120.957 119.600 0.094 0.000 2.755 237 M HA 0.555 5.037 4.480 0.003 0.000 0.273 237 M C -0.835 175.507 176.300 0.069 0.000 1.278 237 M CA -1.087 54.266 55.300 0.088 0.000 0.819 237 M CB 1.692 34.341 32.600 0.081 0.000 1.694 237 M HN 0.057 nan 8.290 nan 0.000 0.460 238 E N 1.423 121.676 120.200 0.088 0.000 2.289 238 E HA 0.216 4.568 4.350 0.003 0.000 0.278 238 E C 0.088 176.722 176.600 0.057 0.000 1.032 238 E CA -0.070 56.368 56.400 0.064 0.000 0.854 238 E CB 1.998 31.744 29.700 0.076 0.000 1.046 238 E HN 0.696 nan 8.360 nan 0.000 0.409 239 R N 1.817 122.318 120.500 0.001 0.000 2.092 239 R HA -0.089 4.253 4.340 0.003 0.000 0.231 239 R C 1.290 177.614 176.300 0.040 0.000 1.119 239 R CA 1.574 57.655 56.100 -0.031 0.000 0.970 239 R CB 0.125 30.320 30.300 -0.174 0.000 0.864 239 R HN 0.394 nan 8.270 nan 0.000 0.440 240 T N 0.624 115.199 114.554 0.036 0.000 3.085 240 T HA -0.020 4.332 4.350 0.003 0.000 0.263 240 T C 0.372 175.125 174.700 0.090 0.000 1.127 240 T CA 0.793 62.923 62.100 0.049 0.000 1.103 240 T CB -0.033 68.852 68.868 0.028 0.000 0.921 240 T HN 0.282 nan 8.240 nan 0.000 0.510 241 D N 0.913 121.392 120.400 0.132 0.000 2.363 241 D HA 0.167 4.809 4.640 0.003 0.000 0.226 241 D C 0.186 176.636 176.300 0.250 0.000 1.020 241 D CA 0.327 54.453 54.000 0.210 0.000 0.892 241 D CB 0.040 41.036 40.800 0.326 0.000 0.900 241 D HN 0.426 nan 8.370 nan 0.000 0.531 242 I N 0.126 120.797 120.570 0.168 0.000 2.499 242 I HA 0.131 4.303 4.170 0.003 0.000 0.288 242 I C -0.402 175.775 176.117 0.099 0.000 1.048 242 I CA -0.459 60.923 61.300 0.136 0.000 1.062 242 I CB 2.371 40.430 38.000 0.099 0.000 1.238 242 I HN -0.379 nan 8.210 nan 0.000 0.426 243 T N 6.715 121.309 114.554 0.067 0.000 2.733 243 T HA 0.401 4.753 4.350 0.003 0.000 0.294 243 T C 0.091 174.794 174.700 0.005 0.000 0.956 243 T CA -0.579 61.544 62.100 0.038 0.000 0.987 243 T CB 0.614 69.502 68.868 0.034 0.000 0.920 243 T HN 0.233 nan 8.240 nan 0.000 0.470 244 M N 4.250 123.845 119.600 -0.008 0.000 2.194 244 M HA 0.280 4.762 4.480 0.003 0.000 0.347 244 M C 0.801 177.096 176.300 -0.009 0.000 1.439 244 M CA -0.028 55.239 55.300 -0.055 0.000 1.131 244 M CB 0.040 32.572 32.600 -0.112 0.000 1.733 244 M HN 0.550 nan 8.290 nan 0.000 0.467 245 K N 2.310 122.714 120.400 0.006 0.000 3.551 245 K HA 0.256 4.579 4.320 0.003 0.000 0.224 245 K C 0.103 176.798 176.600 0.159 0.000 1.133 245 K CA -0.179 56.152 56.287 0.073 0.000 1.644 245 K CB 0.136 32.671 32.500 0.058 0.000 2.278 245 K HN 0.739 nan 8.250 nan 0.000 0.616 246 H N -0.335 118.804 119.070 0.115 0.000 2.616 246 H HA 0.362 4.920 4.556 0.004 0.000 0.353 246 H C -0.978 174.393 175.328 0.072 0.000 1.170 246 H CA -1.046 55.081 56.048 0.132 0.000 1.212 246 H CB 0.868 30.659 29.762 0.048 0.000 1.653 246 H HN 0.035 nan 8.280 nan 0.000 0.537 247 K N 1.845 122.203 120.400 -0.070 0.000 2.472 247 K HA 0.053 4.375 4.320 0.003 0.000 0.280 247 K C -0.203 176.293 176.600 -0.173 0.000 1.028 247 K CA -0.040 55.972 56.287 -0.458 0.000 1.045 247 K CB 0.374 32.649 32.500 -0.374 0.000 0.902 247 K HN 0.421 nan 8.250 nan 0.000 0.478 248 L N 1.153 122.244 121.223 -0.221 0.000 2.464 248 L HA 0.068 4.410 4.340 0.003 0.000 0.264 248 L C 1.540 178.450 176.870 0.066 0.000 1.199 248 L CA 0.410 55.254 54.840 0.007 0.000 0.818 248 L CB 0.331 42.430 42.059 0.065 0.000 1.102 248 L HN 0.993 nan 8.230 nan 0.000 0.473 249 G N 0.910 109.783 108.800 0.121 0.000 2.212 249 G HA2 -0.222 3.741 3.960 0.003 0.000 0.267 249 G HA3 -0.222 3.741 3.960 0.003 0.000 0.267 249 G C 0.929 175.775 174.900 -0.091 0.000 1.002 249 G CA 0.731 45.819 45.100 -0.020 0.000 0.729 249 G HN 1.514 nan 8.290 nan 0.000 0.517 250 G N -1.252 107.535 108.800 -0.021 0.000 2.198 250 G HA2 0.264 4.226 3.960 0.003 0.000 0.260 250 G HA3 0.264 4.226 3.960 0.003 0.000 0.260 250 G C 1.916 176.774 174.900 -0.070 0.000 1.025 250 G CA 0.859 45.940 45.100 -0.032 0.000 0.769 250 G HN 2.595 nan 8.290 nan 0.000 0.507 251 G N -0.948 107.790 108.800 -0.103 0.000 2.136 251 G HA2 -0.224 3.738 3.960 0.003 0.000 0.242 251 G HA3 -0.224 3.738 3.960 0.003 0.000 0.242 251 G C 1.145 175.953 174.900 -0.152 0.000 0.989 251 G CA 1.348 46.377 45.100 -0.118 0.000 0.682 251 G HN 1.830 nan 8.290 nan 0.000 0.522 252 Q N -1.232 118.404 119.800 -0.274 0.000 2.230 252 Q HA 0.038 4.380 4.340 0.003 0.000 0.202 252 Q C 1.672 177.427 176.000 -0.408 0.000 0.963 252 Q CA 1.279 56.860 55.803 -0.370 0.000 0.866 252 Q CB -0.124 28.309 28.738 -0.508 0.000 0.931 252 Q HN 0.557 nan 8.270 nan 0.000 0.452 253 Y N 1.223 121.459 120.300 -0.107 0.000 2.470 253 Y HA 0.353 4.905 4.550 0.003 0.000 0.284 253 Y C 1.461 177.312 175.900 -0.082 0.000 1.188 253 Y CA 0.140 58.162 58.100 -0.131 0.000 1.269 253 Y CB -0.040 38.266 38.460 -0.257 0.000 1.094 253 Y HN 0.356 nan 8.280 nan 0.000 0.518 254 G N 0.478 109.289 108.800 0.017 0.000 2.569 254 G HA2 -0.287 3.675 3.960 0.003 0.000 0.259 254 G HA3 -0.287 3.675 3.960 0.003 0.000 0.259 254 G C 0.057 174.949 174.900 -0.013 0.000 1.263 254 G CA -0.358 44.753 45.100 0.018 0.000 0.928 254 G HN 0.191 nan 8.290 nan 0.000 0.572 255 E N 0.574 120.809 120.200 0.058 0.000 3.259 255 E HA 0.257 4.609 4.350 0.003 0.000 0.307 255 E C 0.322 176.997 176.600 0.126 0.000 1.375 255 E CA 0.399 56.882 56.400 0.137 0.000 1.472 255 E CB -0.469 29.380 29.700 0.248 0.000 1.174 255 E HN 0.502 nan 8.360 nan 0.000 0.473 256 V N 1.873 121.711 119.914 -0.127 0.000 2.448 256 V HA 0.316 4.439 4.120 0.003 0.000 0.295 256 V C -0.574 175.302 176.094 -0.364 0.000 1.025 256 V CA -0.820 61.429 62.300 -0.085 0.000 0.859 256 V CB 0.859 32.650 31.823 -0.052 0.000 0.988 256 V HN 0.191 nan 8.190 nan 0.000 0.431 257 Y N 1.322 121.559 120.300 -0.105 0.000 2.446 257 Y HA 0.435 4.986 4.550 0.003 0.000 0.345 257 Y C 0.412 176.185 175.900 -0.212 0.000 0.984 257 Y CA -0.880 57.118 58.100 -0.171 0.000 1.058 257 Y CB 1.632 39.984 38.460 -0.180 0.000 1.220 257 Y HN 0.635 nan 8.280 nan 0.000 0.455 258 E N 1.211 121.273 120.200 -0.229 0.000 2.376 258 E HA 0.410 4.762 4.350 0.003 0.000 0.266 258 E C -0.179 176.301 176.600 -0.201 0.000 1.009 258 E CA -0.047 56.166 56.400 -0.311 0.000 0.902 258 E CB 0.560 29.916 29.700 -0.572 0.000 0.972 258 E HN 0.880 nan 8.360 nan 0.000 0.439 259 G N 1.774 110.462 108.800 -0.187 0.000 2.600 259 G HA2 0.526 4.488 3.960 0.003 0.000 0.303 259 G HA3 0.526 4.488 3.960 0.003 0.000 0.303 259 G C -1.284 173.566 174.900 -0.084 0.000 1.253 259 G CA -0.553 44.478 45.100 -0.115 0.000 0.974 259 G HN 0.422 nan 8.290 nan 0.000 0.483 260 V N 0.898 120.806 119.914 -0.010 0.000 2.407 260 V HA 0.360 4.482 4.120 0.003 0.000 0.291 260 V C -0.615 175.580 176.094 0.168 0.000 1.018 260 V CA -0.895 61.436 62.300 0.051 0.000 0.842 260 V CB 1.272 33.116 31.823 0.035 0.000 0.996 260 V HN 0.750 nan 8.190 nan 0.000 0.426 268 V N -0.924 118.999 119.914 0.015 0.000 3.160 268 V HA 1.081 5.203 4.120 0.003 0.000 0.310 268 V C -0.477 175.655 176.094 0.063 0.000 1.181 268 V CA -1.434 60.922 62.300 0.093 0.000 1.047 268 V CB 1.717 33.560 31.823 0.033 0.000 1.068 268 V HN 1.306 nan 8.190 nan 0.000 0.441 269 A N 0.937 123.817 122.820 0.102 0.000 2.305 269 A HA 0.864 5.186 4.320 0.003 0.000 0.322 269 A C -0.689 176.876 177.584 -0.031 0.000 1.187 269 A CA -0.654 51.417 52.037 0.056 0.000 0.825 269 A CB 1.358 20.391 19.000 0.054 0.000 1.164 269 A HN 1.403 nan 8.150 nan 0.000 0.498 270 V N 3.244 123.128 119.914 -0.050 0.000 2.419 270 V HA 0.282 4.405 4.120 0.003 0.000 0.287 270 V C -0.036 176.054 176.094 -0.007 0.000 1.017 270 V CA -0.606 61.629 62.300 -0.108 0.000 0.844 270 V CB 1.406 33.051 31.823 -0.297 0.000 1.011 270 V HN 0.961 nan 8.190 nan 0.000 0.429 271 K N 3.186 123.616 120.400 0.049 0.000 2.205 271 K HA 0.663 4.985 4.320 0.003 0.000 0.279 271 K C 0.123 176.920 176.600 0.328 0.000 1.027 271 K CA -0.136 56.264 56.287 0.188 0.000 0.932 271 K CB 1.140 33.735 32.500 0.159 0.000 1.032 271 K HN 0.862 nan 8.250 nan 0.000 0.466 272 T N 1.137 115.893 114.554 0.336 0.000 2.907 272 T HA 0.551 4.903 4.350 0.003 0.000 0.292 272 T C -1.270 173.426 174.700 -0.007 0.000 1.043 272 T CA -1.053 61.198 62.100 0.251 0.000 1.003 272 T CB 1.354 70.289 68.868 0.112 0.000 1.084 272 T HN 0.352 nan 8.240 nan 0.000 0.483 273 L N 1.833 122.908 121.223 -0.247 0.000 2.372 273 L HA 0.578 4.920 4.340 0.003 0.000 0.274 273 L C 0.712 177.517 176.870 -0.110 0.000 0.988 273 L CA -0.364 54.262 54.840 -0.357 0.000 0.833 273 L CB 1.478 43.004 42.059 -0.887 0.000 1.236 273 L HN 0.829 nan 8.230 nan 0.000 0.410 274 K N 1.890 122.248 120.400 -0.069 0.000 1.984 274 K HA 0.049 4.371 4.320 0.003 0.000 0.209 274 K C 0.163 176.736 176.600 -0.046 0.000 1.046 274 K CA 0.953 57.204 56.287 -0.060 0.000 0.934 274 K CB 0.011 32.490 32.500 -0.034 0.000 0.717 274 K HN 0.580 nan 8.250 nan 0.000 0.438 275 E N 1.571 121.768 120.200 -0.005 0.000 2.404 275 E HA -0.058 4.294 4.350 0.003 0.000 0.261 275 E C -0.546 176.121 176.600 0.112 0.000 1.074 275 E CA 0.278 56.693 56.400 0.024 0.000 0.917 275 E CB 0.611 30.322 29.700 0.017 0.000 0.965 275 E HN 0.088 nan 8.360 nan 0.000 0.433 276 D N 1.733 122.193 120.400 0.101 0.000 2.540 276 D HA 0.108 4.750 4.640 0.003 0.000 0.251 276 D C -0.705 175.661 176.300 0.110 0.000 1.159 276 D CA -0.281 53.831 54.000 0.188 0.000 0.974 276 D CB -0.060 40.802 40.800 0.105 0.000 0.996 276 D HN 0.366 nan 8.370 nan 0.000 0.512 277 T N -1.556 113.047 114.554 0.081 0.000 2.858 277 T HA 0.265 4.617 4.350 0.003 0.000 0.285 277 T C 1.457 176.145 174.700 -0.020 0.000 1.052 277 T CA -0.755 61.359 62.100 0.023 0.000 1.009 277 T CB 1.092 69.966 68.868 0.010 0.000 1.241 277 T HN -0.102 nan 8.240 nan 0.000 0.542 278 M N 0.404 119.988 119.600 -0.026 0.000 2.539 278 M HA 0.008 4.490 4.480 0.003 0.000 0.261 278 M C 1.956 178.221 176.300 -0.059 0.000 1.069 278 M CA 1.025 56.297 55.300 -0.048 0.000 1.081 278 M CB -1.752 30.831 32.600 -0.029 0.000 1.412 278 M HN 0.948 nan 8.290 nan 0.000 0.482 279 E N 0.264 120.436 120.200 -0.047 0.000 2.233 279 E HA -0.201 4.151 4.350 0.003 0.000 0.199 279 E C 1.949 178.512 176.600 -0.062 0.000 1.004 279 E CA 1.240 57.617 56.400 -0.038 0.000 0.819 279 E CB 0.014 29.699 29.700 -0.025 0.000 0.738 279 E HN 0.288 nan 8.360 nan 0.000 0.478 280 V N 0.867 120.671 119.914 -0.184 0.000 2.380 280 V HA -0.297 3.825 4.120 0.003 0.000 0.251 280 V C 2.017 178.035 176.094 -0.126 0.000 1.063 280 V CA 2.612 64.718 62.300 -0.323 0.000 1.055 280 V CB -0.305 30.985 31.823 -0.888 0.000 0.657 280 V HN 0.331 nan 8.190 nan 0.000 0.455 281 E N -0.951 119.184 120.200 -0.109 0.000 2.153 281 E HA -0.246 4.106 4.350 0.003 0.000 0.194 281 E C 2.066 178.648 176.600 -0.030 0.000 0.988 281 E CA 1.267 57.627 56.400 -0.067 0.000 0.811 281 E CB -0.353 29.313 29.700 -0.057 0.000 0.746 281 E HN 0.866 nan 8.360 nan 0.000 0.466 282 E N -0.338 119.860 120.200 -0.002 0.000 2.112 282 E HA -0.021 4.331 4.350 0.003 0.000 0.190 282 E C 1.647 178.275 176.600 0.046 0.000 0.979 282 E CA 0.709 57.116 56.400 0.011 0.000 0.814 282 E CB -0.439 29.273 29.700 0.019 0.000 0.762 282 E HN 0.394 nan 8.360 nan 0.000 0.460 283 F N 0.682 120.587 119.950 -0.076 0.000 2.126 283 F HA -0.115 4.414 4.527 0.003 0.000 0.299 283 F C 1.622 177.386 175.800 -0.059 0.000 1.096 283 F CA 1.468 59.435 58.000 -0.055 0.000 1.255 283 F CB -0.146 38.822 39.000 -0.053 0.000 0.997 283 F HN 0.048 nan 8.300 nan 0.000 0.479 284 L N -0.178 120.987 121.223 -0.097 0.000 2.492 284 L HA -0.079 4.263 4.340 0.003 0.000 0.223 284 L C 2.264 179.026 176.870 -0.180 0.000 1.132 284 L CA 0.464 55.183 54.840 -0.201 0.000 0.850 284 L CB -0.557 41.454 42.059 -0.081 0.000 0.966 284 L HN 0.048 nan 8.230 nan 0.000 0.454 285 K N 0.476 120.798 120.400 -0.130 0.000 2.074 285 K HA -0.293 4.029 4.320 0.003 0.000 0.209 285 K C 1.910 178.427 176.600 -0.138 0.000 1.048 285 K CA 1.933 58.154 56.287 -0.111 0.000 0.926 285 K CB -0.126 32.326 32.500 -0.080 0.000 0.713 285 K HN 0.320 nan 8.250 nan 0.000 0.444 286 E N 0.613 120.708 120.200 -0.175 0.000 2.086 286 E HA -0.279 4.073 4.350 0.003 0.000 0.205 286 E C 1.854 178.324 176.600 -0.217 0.000 1.027 286 E CA 1.689 57.974 56.400 -0.191 0.000 0.830 286 E CB -0.120 29.435 29.700 -0.243 0.000 0.751 286 E HN 0.357 nan 8.360 nan 0.000 0.456 287 A N 0.766 123.426 122.820 -0.265 0.000 1.930 287 A HA -0.006 4.316 4.320 0.003 0.000 0.217 287 A C 2.398 179.803 177.584 -0.299 0.000 1.175 287 A CA 1.648 53.507 52.037 -0.297 0.000 0.627 287 A CB -0.766 18.060 19.000 -0.290 0.000 0.815 287 A HN 0.454 nan 8.150 nan 0.000 0.443 288 A N -0.369 122.322 122.820 -0.215 0.000 1.908 288 A HA -0.078 4.244 4.320 0.003 0.000 0.218 288 A C 2.231 179.717 177.584 -0.162 0.000 1.181 288 A CA 1.972 53.905 52.037 -0.172 0.000 0.627 288 A CB -0.991 17.946 19.000 -0.105 0.000 0.818 288 A HN 0.400 nan 8.150 nan 0.000 0.445 289 V N -0.218 119.616 119.914 -0.134 0.000 2.343 289 V HA -0.310 3.812 4.120 0.003 0.000 0.247 289 V C 2.630 178.626 176.094 -0.164 0.000 1.051 289 V CA 2.311 64.557 62.300 -0.089 0.000 1.036 289 V CB -0.667 31.149 31.823 -0.013 0.000 0.654 289 V HN 0.593 nan 8.190 nan 0.000 0.451 290 M N -0.889 118.571 119.600 -0.234 0.000 2.319 290 M HA -0.134 4.349 4.480 0.003 0.000 0.265 290 M C 2.150 178.238 176.300 -0.352 0.000 1.068 290 M CA 1.438 56.569 55.300 -0.282 0.000 1.118 290 M CB -0.456 31.967 32.600 -0.296 0.000 1.395 290 M HN 0.211 nan 8.290 nan 0.000 0.435 291 K N 0.403 120.516 120.400 -0.479 0.000 2.160 291 K HA -0.157 4.165 4.320 0.003 0.000 0.206 291 K C 1.382 177.936 176.600 -0.077 0.000 1.047 291 K CA 1.002 56.994 56.287 -0.493 0.000 0.930 291 K CB -0.098 32.126 32.500 -0.460 0.000 0.720 291 K HN 0.335 nan 8.250 nan 0.000 0.450 292 E N 0.593 120.745 120.200 -0.080 0.000 2.465 292 E HA 0.059 4.411 4.350 0.003 0.000 0.191 292 E C 0.315 176.922 176.600 0.011 0.000 1.053 292 E CA 0.296 56.694 56.400 -0.003 0.000 0.869 292 E CB 0.104 29.794 29.700 -0.017 0.000 0.977 292 E HN 0.435 nan 8.360 nan 0.000 0.483 293 I N -1.933 118.625 120.570 -0.020 0.000 2.533 293 I HA 0.526 4.698 4.170 0.003 0.000 0.290 293 I C -0.666 175.451 176.117 -0.000 0.000 1.056 293 I CA -1.073 60.253 61.300 0.043 0.000 1.057 293 I CB 2.078 40.016 38.000 -0.103 0.000 1.240 293 I HN -0.312 nan 8.210 nan 0.000 0.423 294 K N 5.027 125.410 120.400 -0.028 0.000 2.588 294 K HA 0.503 4.825 4.320 0.003 0.000 0.250 294 K C -1.801 174.589 176.600 -0.349 0.000 0.972 294 K CA -0.543 55.679 56.287 -0.108 0.000 0.821 294 K CB 1.428 33.942 32.500 0.023 0.000 1.249 294 K HN 0.896 nan 8.250 nan 0.000 0.442 295 H N 4.447 123.255 119.070 -0.437 0.000 3.114 295 H HA 0.153 4.711 4.556 0.003 0.000 0.325 295 H C -2.531 172.630 175.328 -0.277 0.000 1.206 295 H CA -1.118 54.629 56.048 -0.501 0.000 1.316 295 H CB 2.184 31.404 29.762 -0.902 0.000 1.981 295 H HN 0.401 nan 8.280 nan 0.000 0.527 296 P HA -0.027 nan 4.420 nan 0.000 0.222 296 P C 0.029 177.320 177.300 -0.014 0.000 1.147 296 P CA 1.035 64.039 63.100 -0.159 0.000 0.790 296 P CB 0.353 31.926 31.700 -0.213 0.000 0.780 297 N N -0.853 117.959 118.700 0.187 0.000 2.273 297 N HA 0.238 4.980 4.740 0.003 0.000 0.231 297 N C -0.227 175.256 175.510 -0.044 0.000 1.134 297 N CA -0.080 53.001 53.050 0.052 0.000 0.856 297 N CB 0.210 38.718 38.487 0.034 0.000 1.068 297 N HN 0.098 nan 8.380 nan 0.000 0.510 298 L N 0.734 121.932 121.223 -0.042 0.000 2.385 298 L HA 0.462 4.805 4.340 0.003 0.000 0.273 298 L C -0.259 176.562 176.870 -0.081 0.000 0.990 298 L CA -1.131 53.644 54.840 -0.107 0.000 0.821 298 L CB 2.328 44.283 42.059 -0.174 0.000 1.279 298 L HN -0.139 nan 8.230 nan 0.000 0.412 299 V N 2.607 122.475 119.914 -0.078 0.000 2.617 299 V HA -0.083 4.039 4.120 0.003 0.000 0.304 299 V C 0.267 176.327 176.094 -0.056 0.000 1.040 299 V CA 0.253 62.521 62.300 -0.053 0.000 1.149 299 V CB 1.026 32.828 31.823 -0.036 0.000 0.914 299 V HN 0.691 nan 8.190 nan 0.000 0.487 300 Q N 4.098 123.884 119.800 -0.024 0.000 2.303 300 Q HA 0.407 4.749 4.340 0.003 0.000 0.257 300 Q C -0.770 175.231 176.000 0.001 0.000 0.941 300 Q CA -0.501 55.302 55.803 0.000 0.000 0.931 300 Q CB 1.368 30.134 28.738 0.047 0.000 1.215 300 Q HN 0.642 nan 8.270 nan 0.000 0.437 301 L N 4.759 125.951 121.223 -0.052 0.000 2.490 301 L HA 0.087 4.429 4.340 0.003 0.000 0.274 301 L C -0.414 176.556 176.870 0.166 0.000 1.201 301 L CA 0.941 55.722 54.840 -0.098 0.000 0.869 301 L CB 0.316 42.113 42.059 -0.437 0.000 1.123 301 L HN 0.985 nan 8.230 nan 0.000 0.484 302 L N 3.954 125.264 121.223 0.145 0.000 2.624 302 L HA 0.555 4.897 4.340 0.003 0.000 0.222 302 L C 0.918 177.942 176.870 0.256 0.000 1.046 302 L CA 0.365 55.335 54.840 0.217 0.000 0.872 302 L CB 0.154 42.203 42.059 -0.017 0.000 1.190 302 L HN 0.845 nan 8.230 nan 0.000 0.487 303 G N -0.221 108.657 108.800 0.130 0.000 2.340 303 G HA2 0.454 4.416 3.960 0.003 0.000 0.299 303 G HA3 0.454 4.416 3.960 0.003 0.000 0.299 303 G C -1.924 173.014 174.900 0.062 0.000 1.291 303 G CA 0.122 45.330 45.100 0.179 0.000 0.841 303 G HN -0.057 nan 8.290 nan 0.000 0.500 304 V N -3.974 116.003 119.914 0.105 0.000 3.159 304 V HA 0.792 4.914 4.120 0.003 0.000 0.308 304 V C -0.680 175.495 176.094 0.135 0.000 1.190 304 V CA -1.101 61.265 62.300 0.110 0.000 1.037 304 V CB 1.536 33.408 31.823 0.082 0.000 1.060 304 V HN 1.298 nan 8.190 nan 0.000 0.437 305 C N 2.216 121.623 119.300 0.179 0.000 2.409 305 C HA 0.674 5.136 4.460 0.003 0.000 0.297 305 C C 0.843 175.966 174.990 0.221 0.000 1.083 305 C CA 0.252 59.343 59.018 0.121 0.000 1.515 305 C CB -0.248 27.473 27.740 -0.031 0.000 1.869 305 C HN 1.067 nan 8.230 nan 0.000 0.413 306 T N -0.906 113.773 114.554 0.207 0.000 3.377 306 T HA 0.386 4.738 4.350 0.003 0.000 0.270 306 T C 0.437 175.269 174.700 0.220 0.000 1.586 306 T CA -0.301 61.953 62.100 0.256 0.000 1.487 306 T CB 0.143 69.092 68.868 0.136 0.000 0.994 306 T HN 0.502 nan 8.240 nan 0.000 0.689 307 R N 0.336 120.985 120.500 0.248 0.000 2.636 307 R HA 0.405 4.747 4.340 0.003 0.000 0.259 307 R C -0.016 176.362 176.300 0.129 0.000 0.970 307 R CA 1.268 57.469 56.100 0.168 0.000 1.107 307 R CB 0.655 31.000 30.300 0.074 0.000 1.687 307 R HN 0.617 nan 8.270 nan 0.000 0.527 308 E N 0.800 120.978 120.200 -0.036 0.000 2.380 308 E HA 0.469 4.821 4.350 0.003 0.000 0.281 308 E C -3.001 173.060 176.600 -0.898 0.000 0.999 308 E CA -1.800 54.414 56.400 -0.310 0.000 0.800 308 E CB 1.666 31.244 29.700 -0.204 0.000 1.228 308 E HN 0.040 nan 8.360 nan 0.000 0.436 309 P HA 0.363 nan 4.420 nan 0.000 0.276 309 P C -2.400 174.563 177.300 -0.562 0.000 1.235 309 P CA -0.871 61.598 63.100 -1.050 0.000 0.772 309 P CB 0.442 31.752 31.700 -0.650 0.000 0.871 310 P HA 0.349 nan 4.420 nan 0.000 0.290 310 P C -0.681 176.286 177.300 -0.557 0.000 1.276 310 P CA -0.469 62.360 63.100 -0.451 0.000 0.808 310 P CB 0.543 32.165 31.700 -0.130 0.000 0.966 311 F N 1.854 121.747 119.950 -0.096 0.000 2.429 311 F HA 0.263 4.792 4.527 0.004 0.000 0.348 311 F C 0.548 176.567 175.800 0.364 0.000 1.109 311 F CA 0.443 58.462 58.000 0.033 0.000 1.232 311 F CB 0.287 39.303 39.000 0.027 0.000 1.157 311 F HN 0.220 nan 8.300 nan 0.000 0.564 312 Y N 2.757 123.268 120.300 0.352 0.000 2.442 312 Y HA 0.599 5.151 4.550 0.004 0.000 0.344 312 Y C -0.308 175.722 175.900 0.216 0.000 0.976 312 Y CA -2.064 56.182 58.100 0.243 0.000 1.040 312 Y CB 1.762 40.271 38.460 0.081 0.000 1.228 312 Y HN 0.346 nan 8.280 nan 0.000 0.451 313 I N 5.576 126.304 120.570 0.264 0.000 2.447 313 I HA 0.414 4.586 4.170 0.003 0.000 0.287 313 I C -1.078 175.029 176.117 -0.016 0.000 1.023 313 I CA -0.693 60.628 61.300 0.034 0.000 1.083 313 I CB 1.542 39.450 38.000 -0.153 0.000 1.245 313 I HN 0.311 nan 8.210 nan 0.000 0.434 314 I N 5.538 126.076 120.570 -0.052 0.000 2.404 314 I HA 0.496 4.668 4.170 0.003 0.000 0.293 314 I C 0.492 176.559 176.117 -0.083 0.000 0.992 314 I CA -0.103 61.141 61.300 -0.094 0.000 1.149 314 I CB 2.035 39.930 38.000 -0.174 0.000 1.315 314 I HN 0.609 nan 8.210 nan 0.000 0.446 315 T N 0.920 115.442 114.554 -0.053 0.000 2.858 315 T HA 0.594 4.946 4.350 0.003 0.000 0.285 315 T C -0.320 174.396 174.700 0.026 0.000 1.052 315 T CA -1.013 61.075 62.100 -0.020 0.000 1.009 315 T CB 1.269 70.125 68.868 -0.021 0.000 1.241 315 T HN 0.641 nan 8.240 nan 0.000 0.542 316 E N 0.250 120.483 120.200 0.054 0.000 2.422 316 E HA 0.260 4.612 4.350 0.003 0.000 0.260 316 E C -1.217 175.455 176.600 0.121 0.000 1.108 316 E CA -0.744 55.716 56.400 0.100 0.000 0.943 316 E CB 0.305 30.052 29.700 0.078 0.000 0.961 316 E HN 0.510 nan 8.360 nan 0.000 0.443 317 F N 2.355 122.305 119.950 -0.001 0.000 2.420 317 F HA 0.314 4.842 4.527 0.003 0.000 0.342 317 F C -0.507 175.283 175.800 -0.017 0.000 1.113 317 F CA -1.123 56.863 58.000 -0.024 0.000 1.059 317 F CB 1.315 40.302 39.000 -0.022 0.000 1.128 317 F HN 0.345 nan 8.300 nan 0.000 0.475 318 M N 6.410 125.595 119.600 -0.692 0.000 2.047 318 M HA 0.146 4.628 4.480 0.003 0.000 0.342 318 M C 1.189 177.079 176.300 -0.683 0.000 1.058 318 M CA -0.178 54.838 55.300 -0.473 0.000 0.991 318 M CB 0.878 33.312 32.600 -0.277 0.000 1.474 318 M HN 0.738 nan 8.290 nan 0.000 0.419 319 T N 1.959 116.276 114.554 -0.395 0.000 2.635 319 T HA -0.229 4.123 4.350 0.003 0.000 0.265 319 T C 1.051 175.501 174.700 -0.416 0.000 1.058 319 T CA 2.272 64.161 62.100 -0.351 0.000 1.162 319 T CB -0.327 68.260 68.868 -0.468 0.000 0.859 319 T HN 0.583 nan 8.240 nan 0.000 0.449 320 Y N 1.204 121.431 120.300 -0.121 0.000 2.461 320 Y HA 0.413 4.965 4.550 0.003 0.000 0.277 320 Y C 1.794 177.673 175.900 -0.034 0.000 1.182 320 Y CA -0.144 57.939 58.100 -0.028 0.000 1.276 320 Y CB -0.451 37.986 38.460 -0.038 0.000 1.087 320 Y HN 0.470 nan 8.280 nan 0.000 0.519 321 G N 1.528 110.296 108.800 -0.053 0.000 2.575 321 G HA2 -0.390 3.572 3.960 0.003 0.000 0.267 321 G HA3 -0.390 3.572 3.960 0.003 0.000 0.267 321 G C -0.178 174.752 174.900 0.050 0.000 1.264 321 G CA -0.178 44.897 45.100 -0.042 0.000 0.935 321 G HN 0.652 nan 8.290 nan 0.000 0.568 322 N N -0.205 118.579 118.700 0.140 0.000 2.482 322 N HA 0.377 5.119 4.740 0.003 0.000 0.260 322 N C 1.303 176.932 175.510 0.199 0.000 1.236 322 N CA 0.240 53.415 53.050 0.209 0.000 0.938 322 N CB 0.966 39.659 38.487 0.343 0.000 1.128 322 N HN 1.055 nan 8.380 nan 0.000 0.448 323 L N 1.695 123.017 121.223 0.164 0.000 2.093 323 L HA 0.036 4.378 4.340 0.003 0.000 0.208 323 L C 1.734 178.738 176.870 0.222 0.000 1.085 323 L CA 1.254 56.188 54.840 0.157 0.000 0.755 323 L CB -1.012 41.094 42.059 0.078 0.000 0.904 323 L HN 0.800 nan 8.230 nan 0.000 0.435 324 L N -0.101 121.244 121.223 0.203 0.000 1.971 324 L HA -0.247 4.095 4.340 0.003 0.000 0.215 324 L C 2.038 179.027 176.870 0.197 0.000 1.072 324 L CA 2.192 57.151 54.840 0.198 0.000 0.758 324 L CB -1.113 41.062 42.059 0.192 0.000 0.889 324 L HN 0.339 nan 8.230 nan 0.000 0.433 325 D N -2.075 118.445 120.400 0.199 0.000 2.269 325 D HA -0.201 4.441 4.640 0.003 0.000 0.208 325 D C 1.959 178.375 176.300 0.193 0.000 0.963 325 D CA 1.140 55.244 54.000 0.173 0.000 0.864 325 D CB -0.175 40.718 40.800 0.155 0.000 0.936 325 D HN 0.526 nan 8.370 nan 0.000 0.505 326 Y N 1.462 121.829 120.300 0.112 0.000 2.163 326 Y HA -0.143 4.409 4.550 0.003 0.000 0.288 326 Y C 2.078 178.041 175.900 0.104 0.000 1.136 326 Y CA 1.321 59.483 58.100 0.103 0.000 1.147 326 Y CB -0.372 38.141 38.460 0.088 0.000 0.987 326 Y HN -0.132 nan 8.280 nan 0.000 0.509 327 L N -0.045 121.278 121.223 0.167 0.000 2.141 327 L HA -0.168 4.174 4.340 0.003 0.000 0.209 327 L C 2.545 179.470 176.870 0.092 0.000 1.094 327 L CA 1.305 56.207 54.840 0.104 0.000 0.763 327 L CB -0.459 41.693 42.059 0.155 0.000 0.908 327 L HN 0.113 nan 8.230 nan 0.000 0.437 328 R N 0.211 120.764 120.500 0.087 0.000 2.115 328 R HA -0.139 4.203 4.340 0.003 0.000 0.230 328 R C 1.762 178.072 176.300 0.017 0.000 1.111 328 R CA 1.453 57.597 56.100 0.072 0.000 0.976 328 R CB -0.059 30.295 30.300 0.089 0.000 0.870 328 R HN 0.523 nan 8.270 nan 0.000 0.445 329 E N 0.253 120.440 120.200 -0.021 0.000 2.526 329 E HA 0.011 4.363 4.350 0.003 0.000 0.208 329 E C 0.294 176.823 176.600 -0.118 0.000 0.997 329 E CA -0.287 56.087 56.400 -0.044 0.000 0.961 329 E CB 0.163 29.863 29.700 -0.000 0.000 1.030 329 E HN 0.238 nan 8.360 nan 0.000 0.483 330 C N 1.014 120.186 119.300 -0.212 0.000 2.595 330 C HA 0.405 4.867 4.460 0.003 0.000 0.384 330 C C 0.497 175.387 174.990 -0.165 0.000 1.289 330 C CA -1.014 57.824 59.018 -0.300 0.000 2.372 330 C CB -0.042 27.370 27.740 -0.546 0.000 2.593 330 C HN 0.369 nan 8.230 nan 0.000 0.639 331 N N 0.963 119.588 118.700 -0.124 0.000 2.430 331 N HA 0.265 5.007 4.740 0.003 0.000 0.265 331 N C 1.048 176.509 175.510 -0.081 0.000 1.100 331 N CA -0.072 52.927 53.050 -0.085 0.000 0.961 331 N CB 0.465 38.929 38.487 -0.037 0.000 1.075 331 N HN 0.686 nan 8.380 nan 0.000 0.478 332 R N 1.945 122.355 120.500 -0.151 0.000 2.200 332 R HA 0.028 4.370 4.340 0.003 0.000 0.208 332 R C 1.111 177.370 176.300 -0.068 0.000 1.033 332 R CA 0.745 56.727 56.100 -0.197 0.000 1.000 332 R CB 0.193 30.177 30.300 -0.526 0.000 0.906 332 R HN 0.710 nan 8.270 nan 0.000 0.462 333 Q N 0.316 120.084 119.800 -0.053 0.000 2.187 333 Q HA -0.106 4.236 4.340 0.003 0.000 0.199 333 Q C 1.793 177.801 176.000 0.013 0.000 0.957 333 Q CA 0.815 56.607 55.803 -0.018 0.000 0.857 333 Q CB 0.180 28.904 28.738 -0.024 0.000 0.929 333 Q HN 0.364 nan 8.270 nan 0.000 0.453 334 E N 0.849 121.064 120.200 0.025 0.000 2.076 334 E HA -0.058 4.294 4.350 0.003 0.000 0.190 334 E C 0.209 176.848 176.600 0.065 0.000 0.979 334 E CA 0.585 57.018 56.400 0.056 0.000 0.807 334 E CB 0.554 30.302 29.700 0.079 0.000 0.761 334 E HN 0.025 nan 8.360 nan 0.000 0.454 335 V N 4.534 124.501 119.914 0.088 0.000 2.125 335 V HA 0.060 4.182 4.120 0.003 0.000 0.263 335 V C -0.119 176.076 176.094 0.168 0.000 1.365 335 V CA -0.464 61.906 62.300 0.116 0.000 1.276 335 V CB -0.568 31.375 31.823 0.200 0.000 1.350 335 V HN 0.259 nan 8.190 nan 0.000 0.487 336 N N 2.601 121.355 118.700 0.091 0.000 2.566 336 N HA 0.534 5.276 4.740 0.003 0.000 0.299 336 N C 1.402 176.966 175.510 0.090 0.000 1.277 336 N CA -0.122 52.997 53.050 0.115 0.000 0.965 336 N CB 0.710 39.234 38.487 0.061 0.000 1.142 336 N HN 0.136 nan 8.380 nan 0.000 0.596 337 A N -0.160 122.711 122.820 0.084 0.000 1.903 337 A HA -0.194 4.128 4.320 0.003 0.000 0.219 337 A C 2.132 179.763 177.584 0.079 0.000 1.191 337 A CA 2.473 54.548 52.037 0.064 0.000 0.638 337 A CB -1.335 17.699 19.000 0.055 0.000 0.823 337 A HN 0.514 nan 8.150 nan 0.000 0.451 338 V N -0.328 119.638 119.914 0.087 0.000 2.490 338 V HA -0.188 3.934 4.120 0.003 0.000 0.250 338 V C 2.430 178.634 176.094 0.184 0.000 1.061 338 V CA 2.243 64.629 62.300 0.143 0.000 1.064 338 V CB -0.302 31.579 31.823 0.098 0.000 0.670 338 V HN 0.360 nan 8.190 nan 0.000 0.461 339 V N -0.094 119.870 119.914 0.083 0.000 2.453 339 V HA -0.206 3.916 4.120 0.003 0.000 0.247 339 V C 2.331 178.457 176.094 0.053 0.000 1.048 339 V CA 1.980 64.303 62.300 0.038 0.000 1.049 339 V CB -0.486 31.228 31.823 -0.181 0.000 0.672 339 V HN 0.480 nan 8.190 nan 0.000 0.457 340 L N -0.794 120.440 121.223 0.018 0.000 2.017 340 L HA -0.195 4.147 4.340 0.003 0.000 0.208 340 L C 2.492 179.354 176.870 -0.014 0.000 1.073 340 L CA 1.349 56.164 54.840 -0.041 0.000 0.745 340 L CB -0.656 41.347 42.059 -0.094 0.000 0.894 340 L HN 0.325 nan 8.230 nan 0.000 0.432 341 L N -0.875 120.398 121.223 0.083 0.000 2.079 341 L HA -0.277 4.065 4.340 0.003 0.000 0.210 341 L C 2.491 179.337 176.870 -0.041 0.000 1.081 341 L CA 1.726 56.657 54.840 0.151 0.000 0.752 341 L CB -0.648 41.585 42.059 0.289 0.000 0.896 341 L HN 0.215 nan 8.230 nan 0.000 0.433 342 Y N -0.626 119.521 120.300 -0.254 0.000 2.220 342 Y HA -0.189 4.363 4.550 0.003 0.000 0.291 342 Y C 2.306 178.016 175.900 -0.316 0.000 1.129 342 Y CA 1.701 59.472 58.100 -0.547 0.000 1.161 342 Y CB -0.363 37.939 38.460 -0.264 0.000 0.997 342 Y HN 0.178 nan 8.280 nan 0.000 0.522 343 M N -0.213 119.202 119.600 -0.309 0.000 2.149 343 M HA -0.196 4.286 4.480 0.003 0.000 0.261 343 M C 2.390 178.495 176.300 -0.326 0.000 1.064 343 M CA 1.762 56.849 55.300 -0.356 0.000 1.102 343 M CB -0.537 31.946 32.600 -0.195 0.000 1.369 343 M HN 0.403 nan 8.290 nan 0.000 0.408 344 A N -0.199 122.419 122.820 -0.337 0.000 1.929 344 A HA -0.104 4.219 4.320 0.003 0.000 0.216 344 A C 2.194 179.470 177.584 -0.513 0.000 1.176 344 A CA 1.944 53.678 52.037 -0.504 0.000 0.628 344 A CB -0.942 17.570 19.000 -0.813 0.000 0.816 344 A HN 0.427 nan 8.150 nan 0.000 0.444 345 T N 0.056 114.367 114.554 -0.405 0.000 2.737 345 T HA -0.152 4.200 4.350 0.003 0.000 0.265 345 T C 2.081 176.745 174.700 -0.061 0.000 1.038 345 T CA 1.652 63.651 62.100 -0.170 0.000 1.144 345 T CB -0.260 68.468 68.868 -0.235 0.000 0.866 345 T HN 0.601 nan 8.240 nan 0.000 0.434 346 Q N 0.338 120.006 119.800 -0.220 0.000 2.030 346 Q HA -0.071 4.271 4.340 0.003 0.000 0.204 346 Q C 2.369 178.281 176.000 -0.146 0.000 0.986 346 Q CA 1.482 57.169 55.803 -0.194 0.000 0.843 346 Q CB -0.433 28.083 28.738 -0.370 0.000 0.904 346 Q HN 0.495 nan 8.270 nan 0.000 0.420 347 I N 0.831 121.314 120.570 -0.145 0.000 2.163 347 I HA -0.308 3.864 4.170 0.003 0.000 0.243 347 I C 2.540 178.582 176.117 -0.125 0.000 1.085 347 I CA 1.456 62.704 61.300 -0.086 0.000 1.347 347 I CB -0.407 37.612 38.000 0.031 0.000 1.044 347 I HN 0.233 nan 8.210 nan 0.000 0.408 348 S N 0.285 115.932 115.700 -0.088 0.000 2.419 348 S HA -0.189 4.283 4.470 0.003 0.000 0.235 348 S C 2.060 176.511 174.600 -0.248 0.000 1.019 348 S CA 1.288 59.365 58.200 -0.204 0.000 0.982 348 S CB -0.838 62.315 63.200 -0.078 0.000 0.789 348 S HN 0.590 nan 8.310 nan 0.000 0.490 349 S N 2.679 118.194 115.700 -0.307 0.000 2.387 349 S HA 0.196 4.668 4.470 0.003 0.000 0.226 349 S C 2.116 176.411 174.600 -0.508 0.000 1.026 349 S CA 0.582 58.468 58.200 -0.524 0.000 0.972 349 S CB -0.898 62.090 63.200 -0.354 0.000 0.814 349 S HN 0.719 nan 8.310 nan 0.000 0.477 350 A N 2.714 125.225 122.820 -0.515 0.000 1.883 350 A HA -0.025 4.297 4.320 0.003 0.000 0.217 350 A C 2.360 179.630 177.584 -0.524 0.000 1.186 350 A CA 1.972 53.591 52.037 -0.697 0.000 0.624 350 A CB -0.740 18.022 19.000 -0.398 0.000 0.822 350 A HN 0.483 nan 8.150 nan 0.000 0.444 351 M N -0.584 118.697 119.600 -0.532 0.000 2.175 351 M HA -0.106 4.376 4.480 0.003 0.000 0.264 351 M C 2.013 177.962 176.300 -0.585 0.000 1.063 351 M CA 1.646 56.479 55.300 -0.779 0.000 1.119 351 M CB -1.464 30.196 32.600 -1.567 0.000 1.377 351 M HN 0.701 nan 8.290 nan 0.000 0.415 352 E N -0.435 119.558 120.200 -0.345 0.000 2.077 352 E HA -0.250 4.102 4.350 0.003 0.000 0.193 352 E C 2.107 178.668 176.600 -0.065 0.000 0.989 352 E CA 1.205 57.544 56.400 -0.101 0.000 0.800 352 E CB -0.252 29.410 29.700 -0.063 0.000 0.746 352 E HN 0.518 nan 8.360 nan 0.000 0.452 353 Y N 1.267 121.420 120.300 -0.245 0.000 2.128 353 Y HA -0.222 4.330 4.550 0.004 0.000 0.284 353 Y C 2.017 177.828 175.900 -0.148 0.000 1.154 353 Y CA 1.758 59.752 58.100 -0.176 0.000 1.149 353 Y CB -0.238 38.056 38.460 -0.277 0.000 0.976 353 Y HN 0.022 nan 8.280 nan 0.000 0.505 354 L N 0.165 121.323 121.223 -0.108 0.000 2.056 354 L HA -0.204 4.139 4.340 0.003 0.000 0.207 354 L C 2.564 179.397 176.870 -0.062 0.000 1.078 354 L CA 1.865 56.642 54.840 -0.105 0.000 0.749 354 L CB -0.696 41.363 42.059 -0.000 0.000 0.901 354 L HN 0.330 nan 8.230 nan 0.000 0.433 355 E N 1.046 121.213 120.200 -0.055 0.000 2.097 355 E HA -0.309 4.043 4.350 0.003 0.000 0.196 355 E C 2.336 178.933 176.600 -0.005 0.000 1.000 355 E CA 2.265 58.690 56.400 0.042 0.000 0.804 355 E CB 0.067 29.852 29.700 0.141 0.000 0.740 355 E HN 0.412 nan 8.360 nan 0.000 0.454 356 K N 1.254 121.608 120.400 -0.076 0.000 2.155 356 K HA -0.058 4.264 4.320 0.003 0.000 0.203 356 K C 1.808 178.325 176.600 -0.138 0.000 1.052 356 K CA 1.406 57.636 56.287 -0.096 0.000 0.948 356 K CB -0.438 31.994 32.500 -0.113 0.000 0.728 356 K HN 0.108 nan 8.250 nan 0.000 0.448 357 K N 0.419 120.685 120.400 -0.223 0.000 2.505 357 K HA 0.029 4.351 4.320 0.003 0.000 0.192 357 K C -0.311 176.273 176.600 -0.027 0.000 1.025 357 K CA 0.184 56.368 56.287 -0.172 0.000 1.086 357 K CB 0.249 32.570 32.500 -0.298 0.000 0.840 357 K HN 0.376 nan 8.250 nan 0.000 0.514 358 N N 0.203 118.904 118.700 0.001 0.000 2.741 358 N HA -0.227 4.515 4.740 0.003 0.000 0.251 358 N C -0.646 174.908 175.510 0.074 0.000 1.112 358 N CA 0.839 53.909 53.050 0.035 0.000 0.750 358 N CB -1.702 36.794 38.487 0.015 0.000 1.119 358 N HN 0.230 nan 8.380 nan 0.000 0.561 359 F N 1.365 121.280 119.950 -0.059 0.000 2.411 359 F HA 0.489 5.018 4.527 0.003 0.000 0.355 359 F C 0.530 176.325 175.800 -0.008 0.000 1.117 359 F CA -0.689 57.283 58.000 -0.047 0.000 1.139 359 F CB 0.515 39.473 39.000 -0.070 0.000 1.120 359 F HN -0.041 nan 8.300 nan 0.000 0.493 360 I N 7.042 127.397 120.570 -0.358 0.000 2.304 360 I HA 0.086 4.259 4.170 0.003 0.000 0.291 360 I C 1.216 177.154 176.117 -0.297 0.000 1.018 360 I CA -0.330 60.872 61.300 -0.163 0.000 1.260 360 I CB 1.079 39.013 38.000 -0.109 0.000 1.390 360 I HN 0.710 nan 8.210 nan 0.000 0.475 361 H N 7.329 126.372 119.070 -0.044 0.000 2.357 361 H HA -0.029 4.529 4.556 0.003 0.000 0.301 361 H C 1.237 176.542 175.328 -0.038 0.000 1.082 361 H CA 1.878 57.950 56.048 0.040 0.000 1.342 361 H CB 0.408 30.232 29.762 0.104 0.000 1.389 361 H HN 0.660 nan 8.280 nan 0.000 0.511 362 R N -0.979 119.653 120.500 0.221 0.000 3.749 362 R HA -0.173 4.169 4.340 0.003 0.000 0.476 362 R C -0.414 176.030 176.300 0.241 0.000 0.814 362 R CA 1.343 57.539 56.100 0.160 0.000 1.494 362 R CB -1.376 28.831 30.300 -0.156 0.000 2.164 362 R HN 0.338 nan 8.270 nan 0.000 0.473 363 D N 0.231 120.888 120.400 0.428 0.000 3.100 363 D HA 0.139 4.781 4.640 0.003 0.000 0.350 363 D C -1.257 175.140 176.300 0.161 0.000 1.310 363 D CA -0.422 53.750 54.000 0.287 0.000 0.741 363 D CB 0.367 41.294 40.800 0.211 0.000 1.248 363 D HN 0.008 nan 8.370 nan 0.000 0.527 364 L N 1.774 123.017 121.223 0.033 0.000 2.433 364 L HA 0.622 4.964 4.340 0.003 0.000 0.275 364 L C -0.346 176.533 176.870 0.014 0.000 1.128 364 L CA 0.275 55.027 54.840 -0.147 0.000 0.875 364 L CB 0.023 42.058 42.059 -0.041 0.000 1.171 364 L HN 0.283 nan 8.230 nan 0.000 0.463 365 A N 3.917 126.687 122.820 -0.082 0.000 2.599 365 A HA 0.730 5.052 4.320 0.003 0.000 0.290 365 A C 0.557 178.142 177.584 0.002 0.000 1.101 365 A CA -0.120 51.886 52.037 -0.052 0.000 0.674 365 A CB 0.364 19.028 19.000 -0.560 0.000 1.277 365 A HN 0.868 nan 8.150 nan 0.000 0.419 366 A N 0.391 123.278 122.820 0.111 0.000 1.933 366 A HA -0.134 4.188 4.320 0.003 0.000 0.218 366 A C 1.904 179.560 177.584 0.119 0.000 1.175 366 A CA 1.965 54.071 52.037 0.115 0.000 0.628 366 A CB -0.669 18.437 19.000 0.177 0.000 0.814 366 A HN 1.034 nan 8.150 nan 0.000 0.444 367 R N -0.925 119.636 120.500 0.102 0.000 2.241 367 R HA -0.027 4.315 4.340 0.003 0.000 0.224 367 R C 0.271 176.735 176.300 0.272 0.000 1.101 367 R CA 1.478 57.691 56.100 0.187 0.000 0.995 367 R CB -0.411 29.962 30.300 0.122 0.000 0.870 367 R HN 0.303 nan 8.270 nan 0.000 0.463 368 N N 0.034 118.757 118.700 0.037 0.000 2.275 368 N HA 0.161 4.903 4.740 0.003 0.000 0.236 368 N C -1.136 174.205 175.510 -0.282 0.000 1.154 368 N CA -0.150 52.727 53.050 -0.289 0.000 0.866 368 N CB 0.694 39.036 38.487 -0.242 0.000 1.093 368 N HN 0.148 nan 8.380 nan 0.000 0.515 369 C N 0.293 119.572 119.300 -0.034 0.000 2.667 369 C HA 0.633 5.095 4.460 0.003 0.000 0.323 369 C C -0.007 175.031 174.990 0.079 0.000 1.214 369 C CA -0.856 58.147 59.018 -0.025 0.000 1.721 369 C CB 1.642 29.360 27.740 -0.036 0.000 2.275 369 C HN 0.149 nan 8.230 nan 0.000 0.491 370 L N 1.598 122.832 121.223 0.018 0.000 2.354 370 L HA 0.753 5.096 4.340 0.003 0.000 0.269 370 L C -0.862 175.956 176.870 -0.086 0.000 1.005 370 L CA -0.606 54.233 54.840 -0.002 0.000 0.819 370 L CB 1.797 43.851 42.059 -0.009 0.000 1.311 370 L HN 0.367 nan 8.230 nan 0.000 0.423 371 V N 1.177 121.018 119.914 -0.122 0.000 2.417 371 V HA 0.717 4.839 4.120 0.003 0.000 0.291 371 V C 0.501 176.552 176.094 -0.070 0.000 1.024 371 V CA -0.374 61.795 62.300 -0.218 0.000 0.861 371 V CB 1.219 32.712 31.823 -0.549 0.000 0.985 371 V HN 0.909 nan 8.190 nan 0.000 0.436 372 G N 2.799 111.572 108.800 -0.045 0.000 2.971 372 G HA2 0.541 4.504 3.960 0.003 0.000 0.235 372 G HA3 0.541 4.504 3.960 0.003 0.000 0.235 372 G C -0.512 174.483 174.900 0.160 0.000 1.351 372 G CA -0.600 44.551 45.100 0.084 0.000 1.039 372 G HN 0.567 nan 8.290 nan 0.000 0.563 373 E N -0.162 120.146 120.200 0.179 0.000 2.383 373 E HA 0.277 4.629 4.350 0.003 0.000 0.264 373 E C 0.801 177.427 176.600 0.044 0.000 1.050 373 E CA 0.756 57.258 56.400 0.171 0.000 0.896 373 E CB 0.130 29.919 29.700 0.147 0.000 0.982 373 E HN 1.087 nan 8.360 nan 0.000 0.424 374 N N 2.161 120.835 118.700 -0.043 0.000 2.721 374 N HA -0.263 4.479 4.740 0.003 0.000 0.249 374 N C 0.203 175.812 175.510 0.165 0.000 1.072 374 N CA 1.632 54.698 53.050 0.026 0.000 0.710 374 N CB -2.602 35.965 38.487 0.132 0.000 0.993 374 N HN 0.759 nan 8.380 nan 0.000 0.547 375 H N -4.284 114.831 119.070 0.076 0.000 2.862 375 H HA -0.115 4.444 4.556 0.004 0.000 0.290 375 H C 0.553 175.857 175.328 -0.040 0.000 1.211 375 H CA 0.770 56.836 56.048 0.030 0.000 1.140 375 H CB -1.567 28.311 29.762 0.193 0.000 1.341 375 H HN 1.149 nan 8.280 nan 0.000 0.392 376 L N 1.149 122.381 121.223 0.016 0.000 2.477 376 L HA 0.319 4.661 4.340 0.003 0.000 0.272 376 L C -0.173 176.610 176.870 -0.145 0.000 1.157 376 L CA 0.017 54.824 54.840 -0.055 0.000 0.889 376 L CB 0.558 42.621 42.059 0.006 0.000 1.158 376 L HN 0.138 nan 8.230 nan 0.000 0.473 377 V N 6.095 125.884 119.914 -0.210 0.000 2.448 377 V HA 0.506 4.628 4.120 0.003 0.000 0.295 377 V C -0.041 175.967 176.094 -0.143 0.000 1.025 377 V CA -0.838 61.350 62.300 -0.187 0.000 0.859 377 V CB 1.505 33.193 31.823 -0.225 0.000 0.988 377 V HN 0.711 nan 8.190 nan 0.000 0.431 378 K N 3.212 123.547 120.400 -0.108 0.000 2.259 378 K HA 0.687 5.009 4.320 0.003 0.000 0.252 378 K C -1.109 175.431 176.600 -0.101 0.000 0.936 378 K CA -0.840 55.391 56.287 -0.094 0.000 0.810 378 K CB 2.724 35.182 32.500 -0.069 0.000 1.143 378 K HN 0.407 nan 8.250 nan 0.000 0.427 379 V N 2.288 122.131 119.914 -0.119 0.000 2.583 379 V HA 0.433 4.555 4.120 0.003 0.000 0.287 379 V C 0.170 176.190 176.094 -0.123 0.000 1.051 379 V CA -0.002 62.217 62.300 -0.135 0.000 1.010 379 V CB 0.983 32.712 31.823 -0.157 0.000 0.988 379 V HN 0.993 nan 8.190 nan 0.000 0.478 380 A N 3.685 126.392 122.820 -0.189 0.000 2.507 380 A HA 0.859 5.181 4.320 0.003 0.000 0.284 380 A C -1.237 176.173 177.584 -0.289 0.000 1.281 380 A CA -0.453 51.417 52.037 -0.279 0.000 0.744 380 A CB 1.870 20.618 19.000 -0.420 0.000 1.332 380 A HN 0.650 nan 8.150 nan 0.000 0.454 381 D N -1.036 119.095 120.400 -0.449 0.000 2.365 381 D HA 0.440 5.082 4.640 0.003 0.000 0.235 381 D C -1.140 175.021 176.300 -0.231 0.000 1.368 381 D CA -0.309 53.478 54.000 -0.354 0.000 1.001 381 D CB 0.423 41.029 40.800 -0.325 0.000 1.364 381 D HN 0.138 nan 8.370 nan 0.000 0.577 382 F N 1.591 121.547 119.950 0.010 0.000 2.797 382 F HA 0.309 4.839 4.527 0.004 0.000 0.302 382 F C 2.049 177.856 175.800 0.011 0.000 1.130 382 F CA 0.097 58.104 58.000 0.012 0.000 1.387 382 F CB -0.187 38.868 39.000 0.092 0.000 1.107 382 F HN 0.622 nan 8.300 nan 0.000 0.577 383 G N 1.097 109.953 108.800 0.092 0.000 2.295 383 G HA2 -0.290 3.672 3.960 0.003 0.000 0.287 383 G HA3 -0.290 3.672 3.960 0.003 0.000 0.287 383 G C 0.992 175.886 174.900 -0.011 0.000 1.055 383 G CA 0.431 45.536 45.100 0.009 0.000 0.922 383 G HN 0.458 nan 8.290 nan 0.000 0.503 384 L N 0.530 121.748 121.223 -0.009 0.000 2.217 384 L HA -0.064 4.278 4.340 0.003 0.000 0.211 384 L C 3.058 179.700 176.870 -0.380 0.000 1.107 384 L CA 1.669 56.496 54.840 -0.020 0.000 0.783 384 L CB -0.492 41.698 42.059 0.218 0.000 0.919 384 L HN 0.639 nan 8.230 nan 0.000 0.442 385 S N 0.430 115.627 115.700 -0.837 0.000 2.400 385 S HA -0.240 4.232 4.470 0.003 0.000 0.232 385 S C 2.345 176.698 174.600 -0.412 0.000 1.025 385 S CA 1.419 58.942 58.200 -1.128 0.000 0.993 385 S CB -0.475 62.214 63.200 -0.852 0.000 0.808 385 S HN 0.484 nan 8.310 nan 0.000 0.478 386 R N 1.067 121.428 120.500 -0.232 0.000 2.090 386 R HA 0.284 4.626 4.340 0.003 0.000 0.228 386 R C 2.229 178.494 176.300 -0.059 0.000 1.110 386 R CA 1.123 57.161 56.100 -0.104 0.000 0.973 386 R CB -1.899 28.365 30.300 -0.061 0.000 0.869 386 R HN 0.620 nan 8.270 nan 0.000 0.440 387 L N 0.012 121.204 121.223 -0.052 0.000 2.062 387 L HA 0.347 4.689 4.340 0.003 0.000 0.202 387 L C 2.116 178.988 176.870 0.004 0.000 1.079 387 L CA 0.909 55.741 54.840 -0.013 0.000 0.755 387 L CB -0.433 41.626 42.059 0.001 0.000 0.913 387 L HN 0.242 nan 8.230 nan 0.000 0.445 388 M N 0.732 120.346 119.600 0.023 0.000 2.284 388 M HA 0.006 4.488 4.480 0.003 0.000 0.351 388 M C -0.447 175.913 176.300 0.099 0.000 1.443 388 M CA 0.639 55.989 55.300 0.084 0.000 1.031 388 M CB 0.388 33.104 32.600 0.193 0.000 1.893 388 M HN 0.048 nan 8.290 nan 0.000 0.456 389 T N 4.360 118.964 114.554 0.083 0.000 2.829 389 T HA 0.738 5.090 4.350 0.003 0.000 0.282 389 T C 0.220 174.980 174.700 0.099 0.000 0.990 389 T CA 0.359 62.508 62.100 0.082 0.000 1.028 389 T CB 1.415 70.315 68.868 0.054 0.000 0.951 389 T HN 1.029 nan 8.240 nan 0.000 0.460 390 G N 3.491 112.355 108.800 0.107 0.000 2.301 390 G HA2 -0.128 3.834 3.960 0.003 0.000 0.194 390 G HA3 -0.128 3.834 3.960 0.003 0.000 0.194 390 G C 0.123 175.095 174.900 0.120 0.000 1.266 390 G CA 0.167 45.328 45.100 0.102 0.000 1.210 390 G HN 0.629 nan 8.290 nan 0.000 0.524 391 D N -0.089 120.379 120.400 0.113 0.000 2.323 391 D HA 0.060 4.703 4.640 0.003 0.000 0.209 391 D C 1.983 178.363 176.300 0.134 0.000 0.973 391 D CA 2.014 56.083 54.000 0.115 0.000 0.874 391 D CB -0.624 40.238 40.800 0.104 0.000 0.930 391 D HN 0.419 nan 8.370 nan 0.000 0.521 392 T N -0.432 114.197 114.554 0.124 0.000 2.668 392 T HA -0.095 4.257 4.350 0.003 0.000 0.262 392 T C 0.195 174.854 174.700 -0.069 0.000 1.045 392 T CA 0.999 63.121 62.100 0.037 0.000 1.152 392 T CB -0.394 68.435 68.868 -0.066 0.000 0.864 392 T HN 0.171 nan 8.240 nan 0.000 0.419 393 Y N 1.917 122.290 120.300 0.121 0.000 2.331 393 Y HA 0.502 5.054 4.550 0.003 0.000 0.338 393 Y C 0.521 176.500 175.900 0.132 0.000 0.992 393 Y CA -1.054 57.127 58.100 0.135 0.000 1.121 393 Y CB 1.301 39.821 38.460 0.099 0.000 1.184 393 Y HN 0.105 nan 8.280 nan 0.000 0.469 394 T N -0.725 114.004 114.554 0.293 0.000 2.906 394 T HA 0.818 5.170 4.350 0.003 0.000 0.295 394 T C -0.338 174.485 174.700 0.205 0.000 1.075 394 T CA -1.243 60.977 62.100 0.201 0.000 1.005 394 T CB 1.552 70.501 68.868 0.136 0.000 1.136 394 T HN 0.753 nan 8.240 nan 0.000 0.498 395 A N 1.387 124.291 122.820 0.139 0.000 2.520 395 A HA 0.517 4.839 4.320 0.003 0.000 0.245 395 A C -0.102 177.531 177.584 0.082 0.000 1.072 395 A CA 0.158 52.263 52.037 0.112 0.000 0.761 395 A CB -0.781 18.253 19.000 0.056 0.000 1.004 395 A HN 1.186 nan 8.150 nan 0.000 0.499 396 H N 0.834 119.846 119.070 -0.096 0.000 3.087 396 H HA 0.462 5.020 4.556 0.003 0.000 0.348 396 H C 0.115 175.264 175.328 -0.298 0.000 1.092 396 H CA 0.373 56.222 56.048 -0.331 0.000 1.285 396 H CB 1.136 30.467 29.762 -0.718 0.000 1.875 396 H HN 1.841 nan 8.280 nan 0.000 0.512 397 A N 3.123 125.570 122.820 -0.621 0.000 2.748 397 A HA -0.066 4.256 4.320 0.003 0.000 0.297 397 A C 1.854 179.413 177.584 -0.042 0.000 1.508 397 A CA 1.672 53.518 52.037 -0.319 0.000 0.799 397 A CB -2.311 16.532 19.000 -0.261 0.000 1.011 397 A HN 2.326 nan 8.150 nan 0.000 0.500 398 G N -3.715 105.069 108.800 -0.026 0.000 2.155 398 G HA2 0.181 4.143 3.960 0.003 0.000 0.257 398 G HA3 0.181 4.143 3.960 0.003 0.000 0.257 398 G C 0.708 175.671 174.900 0.104 0.000 0.983 398 G CA 1.476 46.595 45.100 0.033 0.000 0.676 398 G HN 2.626 nan 8.290 nan 0.000 0.528 399 A N -1.248 121.703 122.820 0.217 0.000 2.437 399 A HA 0.899 5.221 4.320 0.003 0.000 0.288 399 A C -0.266 177.530 177.584 0.353 0.000 1.201 399 A CA 0.072 52.265 52.037 0.260 0.000 0.795 399 A CB 1.183 20.340 19.000 0.261 0.000 1.359 399 A HN 0.845 nan 8.150 nan 0.000 0.435 400 K N 0.402 120.984 120.400 0.305 0.000 2.263 400 K HA 0.599 4.921 4.320 0.003 0.000 0.272 400 K C -1.717 175.202 176.600 0.531 0.000 1.033 400 K CA -0.190 56.306 56.287 0.349 0.000 0.884 400 K CB 0.423 33.026 32.500 0.172 0.000 1.107 400 K HN 0.408 nan 8.250 nan 0.000 0.460 401 F N 3.004 123.115 119.950 0.268 0.000 2.458 401 F HA 0.451 4.980 4.527 0.003 0.000 0.330 401 F C -1.960 173.994 175.800 0.256 0.000 1.082 401 F CA -3.122 55.045 58.000 0.277 0.000 0.995 401 F CB 1.854 40.946 39.000 0.153 0.000 1.170 401 F HN 0.347 nan 8.300 nan 0.000 0.478 402 P HA 0.149 nan 4.420 nan 0.000 0.251 402 P C 0.906 178.413 177.300 0.345 0.000 1.718 402 P CA -0.053 63.113 63.100 0.110 0.000 1.119 402 P CB 0.109 31.648 31.700 -0.269 0.000 1.762 403 I N 2.357 123.090 120.570 0.271 0.000 2.151 403 I HA -0.254 3.918 4.170 0.003 0.000 0.243 403 I C 1.913 178.113 176.117 0.139 0.000 1.080 403 I CA 1.767 63.160 61.300 0.156 0.000 1.339 403 I CB -1.092 36.925 38.000 0.029 0.000 1.039 403 I HN 0.304 nan 8.210 nan 0.000 0.409 404 K N -0.840 119.662 120.400 0.169 0.000 2.360 404 K HA -0.163 4.159 4.320 0.003 0.000 0.201 404 K C 1.819 178.445 176.600 0.044 0.000 1.046 404 K CA 0.959 57.255 56.287 0.014 0.000 0.945 404 K CB -0.052 32.396 32.500 -0.087 0.000 0.750 404 K HN 0.440 nan 8.250 nan 0.000 0.464 405 W N 1.159 122.562 121.300 0.172 0.000 3.278 405 W HA 0.099 4.761 4.660 0.003 0.000 0.308 405 W C -0.097 176.597 176.519 0.292 0.000 1.253 405 W CA -0.033 57.464 57.345 0.253 0.000 1.759 405 W CB 0.392 29.959 29.460 0.178 0.000 1.093 405 W HN -0.172 nan 8.180 nan 0.000 0.648 406 T N 1.451 116.201 114.554 0.328 0.000 2.767 406 T HA 0.479 4.831 4.350 0.003 0.000 0.288 406 T C 0.407 174.883 174.700 -0.373 0.000 0.963 406 T CA -0.365 61.786 62.100 0.084 0.000 1.019 406 T CB 1.885 70.846 68.868 0.156 0.000 0.923 406 T HN -0.020 nan 8.240 nan 0.000 0.468 407 A N 5.788 128.220 122.820 -0.647 0.000 2.531 407 A HA 0.327 4.649 4.320 0.003 0.000 0.236 407 A C -0.887 176.176 177.584 -0.869 0.000 1.062 407 A CA -1.068 50.224 52.037 -1.241 0.000 0.760 407 A CB -0.093 18.491 19.000 -0.693 0.000 0.995 407 A HN 0.524 nan 8.150 nan 0.000 0.501 408 P HA -0.239 nan 4.420 nan 0.000 0.215 408 P C 1.289 178.396 177.300 -0.322 0.000 1.157 408 P CA 1.786 64.501 63.100 -0.642 0.000 0.874 408 P CB -0.017 30.887 31.700 -1.327 0.000 0.790 409 E N -0.075 119.860 120.200 -0.442 0.000 2.268 409 E HA -0.097 4.255 4.350 0.003 0.000 0.195 409 E C 1.611 178.153 176.600 -0.098 0.000 0.995 409 E CA 1.244 57.562 56.400 -0.136 0.000 0.836 409 E CB -0.929 28.679 29.700 -0.154 0.000 0.763 409 E HN 0.150 nan 8.360 nan 0.000 0.491 410 S N 1.020 116.543 115.700 -0.296 0.000 2.395 410 S HA 0.059 4.531 4.470 0.003 0.000 0.225 410 S C 2.105 176.682 174.600 -0.037 0.000 1.027 410 S CA 0.609 58.573 58.200 -0.392 0.000 0.965 410 S CB -0.169 62.469 63.200 -0.936 0.000 0.812 410 S HN 0.202 nan 8.310 nan 0.000 0.482 411 L N 1.056 122.224 121.223 -0.092 0.000 2.017 411 L HA -0.123 4.219 4.340 0.003 0.000 0.208 411 L C 2.765 179.587 176.870 -0.081 0.000 1.073 411 L CA 1.448 56.199 54.840 -0.149 0.000 0.745 411 L CB -0.605 41.355 42.059 -0.164 0.000 0.894 411 L HN 0.331 nan 8.230 nan 0.000 0.432 412 A N -1.374 121.335 122.820 -0.184 0.000 1.898 412 A HA -0.119 4.203 4.320 0.003 0.000 0.214 412 A C 1.602 178.903 177.584 -0.471 0.000 1.183 412 A CA 1.174 52.943 52.037 -0.446 0.000 0.622 412 A CB -0.358 18.267 19.000 -0.626 0.000 0.824 412 A HN 0.438 nan 8.150 nan 0.000 0.444 413 Y N -1.424 118.880 120.300 0.007 0.000 2.500 413 Y HA 0.281 4.833 4.550 0.003 0.000 0.246 413 Y C 0.859 176.800 175.900 0.069 0.000 1.146 413 Y CA -0.356 57.757 58.100 0.021 0.000 1.230 413 Y CB -0.014 38.444 38.460 -0.003 0.000 1.214 413 Y HN 0.472 nan 8.280 nan 0.000 0.526 414 N N 1.332 120.176 118.700 0.241 0.000 2.714 414 N HA -0.232 4.510 4.740 0.003 0.000 0.250 414 N C -0.777 174.910 175.510 0.295 0.000 1.117 414 N CA 0.344 53.596 53.050 0.338 0.000 0.719 414 N CB -0.585 38.099 38.487 0.327 0.000 1.081 414 N HN 0.368 nan 8.380 nan 0.000 0.557 415 K N 0.928 121.407 120.400 0.131 0.000 2.263 415 K HA 0.206 4.528 4.320 0.003 0.000 0.282 415 K C -0.673 175.872 176.600 -0.092 0.000 1.089 415 K CA 0.040 56.366 56.287 0.064 0.000 0.907 415 K CB 0.326 32.833 32.500 0.012 0.000 1.148 415 K HN 0.056 nan 8.250 nan 0.000 0.470 416 F N 1.107 121.064 119.950 0.012 0.000 2.450 416 F HA 0.312 4.841 4.527 0.003 0.000 0.332 416 F C 0.788 176.584 175.800 -0.007 0.000 1.093 416 F CA -0.140 57.857 58.000 -0.006 0.000 1.003 416 F CB 1.817 40.794 39.000 -0.038 0.000 1.151 416 F HN 0.501 nan 8.300 nan 0.000 0.474 417 S N 2.115 117.902 115.700 0.145 0.000 2.672 417 S HA 0.431 4.903 4.470 0.003 0.000 0.271 417 S C 0.388 175.068 174.600 0.134 0.000 1.171 417 S CA -0.917 57.344 58.200 0.102 0.000 0.817 417 S CB 0.712 63.942 63.200 0.050 0.000 1.150 417 S HN 0.290 nan 8.310 nan 0.000 0.478 418 I N 1.142 121.789 120.570 0.127 0.000 2.194 418 I HA -0.152 4.020 4.170 0.003 0.000 0.246 418 I C 2.248 178.483 176.117 0.196 0.000 1.093 418 I CA 1.631 63.049 61.300 0.197 0.000 1.355 418 I CB -1.474 36.626 38.000 0.168 0.000 1.046 418 I HN 0.650 nan 8.210 nan 0.000 0.413 419 K N 0.867 121.328 120.400 0.102 0.000 2.217 419 K HA -0.035 4.287 4.320 0.003 0.000 0.202 419 K C 2.234 178.906 176.600 0.119 0.000 1.051 419 K CA 1.338 57.664 56.287 0.065 0.000 0.952 419 K CB -0.424 32.091 32.500 0.025 0.000 0.736 419 K HN 0.511 nan 8.250 nan 0.000 0.453 420 S N 1.274 117.035 115.700 0.102 0.000 2.383 420 S HA -0.134 4.338 4.470 0.003 0.000 0.227 420 S C 1.524 176.282 174.600 0.264 0.000 1.026 420 S CA 1.130 59.390 58.200 0.099 0.000 0.981 420 S CB -0.172 62.978 63.200 -0.083 0.000 0.818 420 S HN 0.110 nan 8.310 nan 0.000 0.472 421 D N 1.565 122.150 120.400 0.309 0.000 2.149 421 D HA -0.039 4.603 4.640 0.003 0.000 0.198 421 D C 2.077 178.713 176.300 0.559 0.000 0.990 421 D CA 0.994 55.255 54.000 0.435 0.000 0.839 421 D CB -0.562 40.510 40.800 0.453 0.000 0.948 421 D HN 0.336 nan 8.370 nan 0.000 0.460 422 V N 0.764 120.872 119.914 0.324 0.000 2.407 422 V HA -0.204 3.919 4.120 0.003 0.000 0.248 422 V C 2.150 178.404 176.094 0.266 0.000 1.055 422 V CA 1.264 63.560 62.300 -0.007 0.000 1.049 422 V CB -0.434 31.209 31.823 -0.299 0.000 0.662 422 V HN 0.404 nan 8.190 nan 0.000 0.455 423 W N 1.178 122.585 121.300 0.179 0.000 2.355 423 W HA -0.212 4.450 4.660 0.003 0.000 0.309 423 W C 2.449 179.198 176.519 0.383 0.000 1.206 423 W CA 2.264 59.775 57.345 0.277 0.000 1.284 423 W CB -0.470 29.095 29.460 0.175 0.000 1.145 423 W HN 0.293 nan 8.180 nan 0.000 0.502 424 A N 0.034 123.253 122.820 0.664 0.000 1.972 424 A HA -0.211 4.111 4.320 0.003 0.000 0.219 424 A C 1.873 179.762 177.584 0.508 0.000 1.169 424 A CA 1.458 53.862 52.037 0.612 0.000 0.635 424 A CB -1.488 17.841 19.000 0.550 0.000 0.810 424 A HN 0.360 nan 8.150 nan 0.000 0.446 425 F N 1.285 121.429 119.950 0.323 0.000 2.095 425 F HA -0.079 4.450 4.527 0.003 0.000 0.298 425 F C 2.309 178.189 175.800 0.133 0.000 1.104 425 F CA 1.545 59.688 58.000 0.238 0.000 1.232 425 F CB -0.769 38.422 39.000 0.319 0.000 0.987 425 F HN 0.213 nan 8.300 nan 0.000 0.475 426 G N 0.016 108.864 108.800 0.080 0.000 2.476 426 G HA2 -0.264 3.698 3.960 0.003 0.000 0.218 426 G HA3 -0.264 3.698 3.960 0.003 0.000 0.218 426 G C 1.738 176.679 174.900 0.068 0.000 1.164 426 G CA 1.433 46.348 45.100 -0.308 0.000 0.768 426 G HN 0.363 nan 8.290 nan 0.000 0.560 427 V N 0.638 120.785 119.914 0.388 0.000 2.407 427 V HA -0.114 4.008 4.120 0.003 0.000 0.248 427 V C 2.655 178.886 176.094 0.229 0.000 1.055 427 V CA 1.508 63.974 62.300 0.277 0.000 1.049 427 V CB -0.456 31.325 31.823 -0.070 0.000 0.662 427 V HN 0.343 nan 8.190 nan 0.000 0.455 428 L N -0.198 121.134 121.223 0.181 0.000 2.046 428 L HA -0.124 4.218 4.340 0.003 0.000 0.208 428 L C 2.207 179.033 176.870 -0.073 0.000 1.077 428 L CA 1.762 56.668 54.840 0.110 0.000 0.747 428 L CB -0.718 41.362 42.059 0.036 0.000 0.896 428 L HN 0.196 nan 8.230 nan 0.000 0.432 429 L N -1.902 119.142 121.223 -0.298 0.000 1.978 429 L HA -0.315 4.027 4.340 0.003 0.000 0.218 429 L C 2.460 179.301 176.870 -0.049 0.000 1.075 429 L CA 2.233 56.912 54.840 -0.268 0.000 0.767 429 L CB -0.994 40.867 42.059 -0.329 0.000 0.890 429 L HN 0.487 nan 8.230 nan 0.000 0.434 430 W N 1.202 122.448 121.300 -0.091 0.000 2.321 430 W HA -0.248 4.414 4.660 0.004 0.000 0.306 430 W C 2.532 179.038 176.519 -0.021 0.000 1.217 430 W CA 2.020 59.365 57.345 -0.000 0.000 1.257 430 W CB -0.056 29.479 29.460 0.125 0.000 1.145 430 W HN 0.132 nan 8.180 nan 0.000 0.509 431 E N -0.198 120.196 120.200 0.323 0.000 2.085 431 E HA -0.266 4.086 4.350 0.003 0.000 0.194 431 E C 2.045 178.625 176.600 -0.033 0.000 0.994 431 E CA 1.897 58.422 56.400 0.208 0.000 0.801 431 E CB -0.487 29.396 29.700 0.305 0.000 0.743 431 E HN 0.410 nan 8.360 nan 0.000 0.453 432 I N 0.839 121.356 120.570 -0.088 0.000 2.233 432 I HA -0.190 3.982 4.170 0.003 0.000 0.243 432 I C 2.553 178.455 176.117 -0.358 0.000 1.093 432 I CA 0.739 61.923 61.300 -0.193 0.000 1.380 432 I CB -0.270 37.623 38.000 -0.180 0.000 1.067 432 I HN 0.045 nan 8.210 nan 0.000 0.413 433 A N 0.618 123.246 122.820 -0.319 0.000 1.978 433 A HA -0.223 4.099 4.320 0.003 0.000 0.220 433 A C 2.196 179.534 177.584 -0.410 0.000 1.170 433 A CA 2.372 54.193 52.037 -0.359 0.000 0.636 433 A CB -1.114 17.710 19.000 -0.293 0.000 0.810 433 A HN 0.529 nan 8.150 nan 0.000 0.448 434 T N -6.221 108.060 114.554 -0.454 0.000 3.206 434 T HA 0.283 4.635 4.350 0.003 0.000 0.253 434 T C 0.192 174.875 174.700 -0.029 0.000 1.042 434 T CA 0.098 62.005 62.100 -0.322 0.000 0.931 434 T CB -0.775 67.695 68.868 -0.663 0.000 1.029 434 T HN 0.531 nan 8.240 nan 0.000 0.564 435 Y N 1.047 121.274 120.300 -0.121 0.000 3.305 435 Y HA -0.130 4.422 4.550 0.003 0.000 0.212 435 Y C 1.403 177.295 175.900 -0.013 0.000 1.248 435 Y CA 0.857 58.923 58.100 -0.056 0.000 1.359 435 Y CB -2.150 36.271 38.460 -0.066 0.000 1.407 435 Y HN 0.748 nan 8.280 nan 0.000 0.572 436 G N -0.948 107.902 108.800 0.082 0.000 2.142 436 G HA2 -0.299 3.664 3.960 0.003 0.000 0.225 436 G HA3 -0.299 3.664 3.960 0.003 0.000 0.225 436 G C 0.170 175.168 174.900 0.164 0.000 1.015 436 G CA -0.050 45.134 45.100 0.140 0.000 0.716 436 G HN 0.419 nan 8.290 nan 0.000 0.508 437 M N 0.838 120.518 119.600 0.134 0.000 2.228 437 M HA 0.408 4.890 4.480 0.003 0.000 0.326 437 M C 0.979 177.500 176.300 0.369 0.000 1.122 437 M CA 0.026 55.447 55.300 0.202 0.000 1.161 437 M CB 0.781 33.462 32.600 0.135 0.000 1.437 437 M HN 0.157 nan 8.290 nan 0.000 0.465 438 S N 2.781 118.677 115.700 0.327 0.000 2.548 438 S HA 0.318 4.790 4.470 0.003 0.000 0.277 438 S C -2.252 172.470 174.600 0.203 0.000 1.315 438 S CA -1.144 57.227 58.200 0.285 0.000 1.050 438 S CB 0.201 63.530 63.200 0.216 0.000 0.918 438 S HN 0.359 nan 8.310 nan 0.000 0.497 439 P HA 0.155 nan 4.420 nan 0.000 0.274 439 P C -0.799 176.296 177.300 -0.341 0.000 1.237 439 P CA -0.376 62.258 63.100 -0.776 0.000 0.793 439 P CB -0.143 30.946 31.700 -1.018 0.000 0.977 440 Y N -1.795 118.242 120.300 -0.439 0.000 2.967 440 Y HA -0.180 4.372 4.550 0.003 0.000 0.208 440 Y C -1.603 174.256 175.900 -0.068 0.000 1.214 440 Y CA -0.494 57.502 58.100 -0.173 0.000 0.915 440 Y CB -2.615 35.743 38.460 -0.170 0.000 1.218 440 Y HN 0.347 nan 8.280 nan 0.000 0.472 441 P HA 0.289 nan 4.420 nan 0.000 0.276 441 P C 1.173 178.529 177.300 0.093 0.000 1.235 441 P CA 1.252 64.419 63.100 0.113 0.000 0.772 441 P CB 1.588 33.380 31.700 0.153 0.000 0.871 442 G N 2.927 111.771 108.800 0.074 0.000 2.176 442 G HA2 -0.218 3.744 3.960 0.003 0.000 0.253 442 G HA3 -0.218 3.744 3.960 0.003 0.000 0.253 442 G C -0.022 174.894 174.900 0.027 0.000 0.979 442 G CA -0.282 44.848 45.100 0.050 0.000 0.641 442 G HN 0.512 nan 8.290 nan 0.000 0.530 443 I N 1.735 122.321 120.570 0.028 0.000 2.354 443 I HA 0.302 4.474 4.170 0.003 0.000 0.292 443 I C -0.439 175.663 176.117 -0.025 0.000 0.989 443 I CA -1.006 60.284 61.300 -0.017 0.000 1.188 443 I CB 1.192 39.169 38.000 -0.039 0.000 1.342 443 I HN -0.097 nan 8.210 nan 0.000 0.457 444 D N 5.940 126.316 120.400 -0.039 0.000 2.488 444 D HA 0.045 4.687 4.640 0.003 0.000 0.238 444 D C 1.245 177.509 176.300 -0.061 0.000 1.138 444 D CA 0.118 54.097 54.000 -0.035 0.000 0.873 444 D CB 1.004 41.785 40.800 -0.032 0.000 1.183 444 D HN 0.395 nan 8.370 nan 0.000 0.458 445 L N 1.894 123.093 121.223 -0.040 0.000 2.043 445 L HA -0.287 4.055 4.340 0.003 0.000 0.212 445 L C 2.465 179.300 176.870 -0.059 0.000 1.075 445 L CA 1.688 56.497 54.840 -0.051 0.000 0.752 445 L CB -0.639 41.415 42.059 -0.008 0.000 0.891 445 L HN 0.473 nan 8.230 nan 0.000 0.432 446 S N -0.916 114.760 115.700 -0.041 0.000 2.420 446 S HA -0.249 4.223 4.470 0.003 0.000 0.237 446 S C 1.852 176.425 174.600 -0.045 0.000 1.023 446 S CA 1.254 59.431 58.200 -0.038 0.000 0.991 446 S CB -0.222 62.959 63.200 -0.031 0.000 0.792 446 S HN 0.474 nan 8.310 nan 0.000 0.488 447 Q N 0.203 119.961 119.800 -0.069 0.000 2.391 447 Q HA 0.291 4.633 4.340 0.003 0.000 0.211 447 Q C 2.414 178.347 176.000 -0.113 0.000 0.908 447 Q CA 0.517 56.270 55.803 -0.084 0.000 0.920 447 Q CB -0.503 28.170 28.738 -0.108 0.000 1.056 447 Q HN 0.518 nan 8.270 nan 0.000 0.523 448 V N 0.968 120.786 119.914 -0.160 0.000 2.252 448 V HA -0.315 3.807 4.120 0.003 0.000 0.249 448 V C 2.116 178.123 176.094 -0.146 0.000 1.056 448 V CA 2.245 64.383 62.300 -0.270 0.000 1.022 448 V CB -0.789 30.807 31.823 -0.379 0.000 0.641 448 V HN 0.322 nan 8.190 nan 0.000 0.445 449 Y N 0.604 120.812 120.300 -0.154 0.000 2.207 449 Y HA -0.239 4.313 4.550 0.003 0.000 0.287 449 Y C 2.642 178.527 175.900 -0.024 0.000 1.156 449 Y CA 2.310 60.365 58.100 -0.075 0.000 1.182 449 Y CB -0.094 38.326 38.460 -0.067 0.000 0.979 449 Y HN 0.373 nan 8.280 nan 0.000 0.521 450 E N -0.008 120.249 120.200 0.095 0.000 2.028 450 E HA -0.176 4.176 4.350 0.003 0.000 0.190 450 E C 2.219 178.780 176.600 -0.064 0.000 0.984 450 E CA 1.192 57.611 56.400 0.032 0.000 0.800 450 E CB -0.309 29.409 29.700 0.029 0.000 0.758 450 E HN 0.544 nan 8.360 nan 0.000 0.448 451 L N 0.909 122.086 121.223 -0.077 0.000 1.991 451 L HA -0.309 4.033 4.340 0.003 0.000 0.221 451 L C 2.741 179.616 176.870 0.008 0.000 1.079 451 L CA 1.482 56.286 54.840 -0.060 0.000 0.778 451 L CB -0.640 41.327 42.059 -0.154 0.000 0.893 451 L HN 0.270 nan 8.230 nan 0.000 0.437 452 L N -0.433 120.787 121.223 -0.005 0.000 2.043 452 L HA -0.281 4.061 4.340 0.003 0.000 0.212 452 L C 3.174 179.976 176.870 -0.114 0.000 1.075 452 L CA 1.929 56.793 54.840 0.041 0.000 0.752 452 L CB -1.172 40.921 42.059 0.057 0.000 0.891 452 L HN 0.456 nan 8.230 nan 0.000 0.432 453 E N 0.407 120.407 120.200 -0.334 0.000 2.118 453 E HA -0.217 4.135 4.350 0.003 0.000 0.195 453 E C 1.889 178.241 176.600 -0.414 0.000 0.992 453 E CA 1.346 57.365 56.400 -0.635 0.000 0.804 453 E CB -0.463 28.977 29.700 -0.434 0.000 0.741 453 E HN 0.312 nan 8.360 nan 0.000 0.458 454 K N 0.471 120.750 120.400 -0.201 0.000 2.546 454 K HA 0.047 4.369 4.320 0.003 0.000 0.198 454 K C -0.191 176.379 176.600 -0.050 0.000 1.028 454 K CA 0.554 56.774 56.287 -0.113 0.000 1.150 454 K CB 0.111 32.577 32.500 -0.057 0.000 0.876 454 K HN 0.509 nan 8.250 nan 0.000 0.508 455 D N -0.503 119.862 120.400 -0.059 0.000 3.079 455 D HA -0.257 4.385 4.640 0.003 0.000 0.214 455 D C -0.263 176.085 176.300 0.081 0.000 1.145 455 D CA 0.602 54.609 54.000 0.012 0.000 0.958 455 D CB -1.709 39.084 40.800 -0.012 0.000 1.117 455 D HN 0.400 nan 8.370 nan 0.000 0.416 456 Y N 1.977 122.273 120.300 -0.008 0.000 2.650 456 Y HA 0.127 4.679 4.550 0.003 0.000 0.331 456 Y C 0.635 176.552 175.900 0.028 0.000 1.165 456 Y CA 0.476 58.586 58.100 0.017 0.000 1.473 456 Y CB 0.407 38.876 38.460 0.014 0.000 1.224 456 Y HN -0.148 nan 8.280 nan 0.000 0.533 457 R N 6.408 126.645 120.500 -0.438 0.000 2.740 457 R HA 0.354 4.696 4.340 0.003 0.000 0.282 457 R C -0.481 175.437 176.300 -0.636 0.000 0.969 457 R CA -1.195 54.673 56.100 -0.387 0.000 0.918 457 R CB 1.722 31.956 30.300 -0.109 0.000 1.175 457 R HN 0.858 nan 8.270 nan 0.000 0.464 458 M N 2.081 121.318 119.600 -0.605 0.000 2.247 458 M HA -0.039 4.443 4.480 0.003 0.000 0.318 458 M C 0.827 177.173 176.300 0.077 0.000 1.054 458 M CA 0.993 56.028 55.300 -0.443 0.000 1.117 458 M CB 0.241 32.306 32.600 -0.891 0.000 1.515 458 M HN 0.411 nan 8.290 nan 0.000 0.442 459 E N 1.970 122.256 120.200 0.143 0.000 2.318 459 E HA 0.303 4.655 4.350 0.003 0.000 0.265 459 E C -0.474 176.186 176.600 0.099 0.000 1.069 459 E CA -0.970 55.516 56.400 0.143 0.000 0.893 459 E CB 0.722 30.450 29.700 0.046 0.000 1.076 459 E HN 0.521 nan 8.360 nan 0.000 0.414 460 R N 1.799 121.973 120.500 -0.543 0.000 2.484 460 R HA 0.101 4.443 4.340 0.003 0.000 0.293 460 R C -2.112 173.973 176.300 -0.358 0.000 1.023 460 R CA -1.218 54.264 56.100 -1.030 0.000 1.037 460 R CB 0.014 29.492 30.300 -1.370 0.000 0.951 460 R HN 0.349 nan 8.270 nan 0.000 0.418 461 P HA -0.050 nan 4.420 nan 0.000 0.266 461 P C -1.040 176.147 177.300 -0.188 0.000 1.195 461 P CA 0.163 63.108 63.100 -0.257 0.000 0.768 461 P CB 0.467 31.932 31.700 -0.392 0.000 0.838 462 E N 1.977 122.096 120.200 -0.135 0.000 2.614 462 E HA 0.134 4.486 4.350 0.003 0.000 0.245 462 E C 1.096 177.654 176.600 -0.070 0.000 1.039 462 E CA 0.804 57.150 56.400 -0.090 0.000 0.948 462 E CB -0.666 28.997 29.700 -0.062 0.000 0.937 462 E HN 0.815 nan 8.360 nan 0.000 0.498 463 G N 3.015 111.773 108.800 -0.069 0.000 2.137 463 G HA2 -0.306 3.656 3.960 0.003 0.000 0.237 463 G HA3 -0.306 3.656 3.960 0.003 0.000 0.237 463 G C 0.178 175.054 174.900 -0.041 0.000 1.002 463 G CA -0.094 44.981 45.100 -0.042 0.000 0.702 463 G HN 0.670 nan 8.290 nan 0.000 0.515 464 C N 2.638 121.893 119.300 -0.075 0.000 2.415 464 C HA 0.674 5.136 4.460 0.003 0.000 0.369 464 C C -1.188 173.780 174.990 -0.037 0.000 1.279 464 C CA -2.124 56.857 59.018 -0.062 0.000 1.886 464 C CB 0.213 27.899 27.740 -0.091 0.000 2.468 464 C HN 0.439 nan 8.230 nan 0.000 0.553 465 P HA 0.035 nan 4.420 nan 0.000 0.262 465 P C 0.695 178.001 177.300 0.010 0.000 1.182 465 P CA 0.585 63.682 63.100 -0.004 0.000 0.761 465 P CB 0.390 32.092 31.700 0.003 0.000 0.795 466 E N 3.561 123.765 120.200 0.007 0.000 2.130 466 E HA -0.256 4.096 4.350 0.003 0.000 0.196 466 E C 1.089 177.697 176.600 0.014 0.000 0.998 466 E CA 1.014 57.434 56.400 0.033 0.000 0.806 466 E CB -0.317 29.394 29.700 0.017 0.000 0.738 466 E HN 0.237 nan 8.360 nan 0.000 0.459 467 K N 0.775 121.157 120.400 -0.030 0.000 2.074 467 K HA -0.115 4.207 4.320 0.003 0.000 0.209 467 K C 2.305 178.828 176.600 -0.128 0.000 1.048 467 K CA 1.313 57.549 56.287 -0.085 0.000 0.926 467 K CB -0.455 31.982 32.500 -0.105 0.000 0.713 467 K HN 0.161 nan 8.250 nan 0.000 0.444 468 V N 0.118 119.979 119.914 -0.089 0.000 2.379 468 V HA -0.214 3.908 4.120 0.003 0.000 0.245 468 V C 2.161 178.228 176.094 -0.043 0.000 1.044 468 V CA 1.402 63.652 62.300 -0.082 0.000 1.036 468 V CB -0.569 31.267 31.823 0.021 0.000 0.664 468 V HN 0.184 nan 8.190 nan 0.000 0.453 469 Y N 1.402 121.631 120.300 -0.118 0.000 2.224 469 Y HA -0.215 4.337 4.550 0.003 0.000 0.289 469 Y C 2.434 178.241 175.900 -0.155 0.000 1.146 469 Y CA 1.863 59.886 58.100 -0.127 0.000 1.182 469 Y CB -0.191 38.226 38.460 -0.072 0.000 0.983 469 Y HN 0.391 nan 8.280 nan 0.000 0.524 470 E N 0.113 120.241 120.200 -0.120 0.000 2.070 470 E HA -0.269 4.083 4.350 0.003 0.000 0.197 470 E C 2.253 178.695 176.600 -0.263 0.000 1.004 470 E CA 1.842 58.132 56.400 -0.184 0.000 0.805 470 E CB -0.474 29.162 29.700 -0.107 0.000 0.744 470 E HN 0.461 nan 8.360 nan 0.000 0.451 471 L N 0.222 121.302 121.223 -0.238 0.000 2.017 471 L HA -0.230 4.112 4.340 0.003 0.000 0.208 471 L C 2.609 179.277 176.870 -0.337 0.000 1.073 471 L CA 1.075 55.780 54.840 -0.226 0.000 0.745 471 L CB -0.251 41.705 42.059 -0.172 0.000 0.894 471 L HN 0.284 nan 8.230 nan 0.000 0.432 472 M N -1.168 118.137 119.600 -0.491 0.000 2.088 472 M HA -0.289 4.193 4.480 0.003 0.000 0.256 472 M C 2.437 177.946 176.300 -1.318 0.000 1.071 472 M CA 1.758 56.462 55.300 -0.993 0.000 1.097 472 M CB -0.400 31.559 32.600 -1.068 0.000 1.315 472 M HN 0.166 nan 8.290 nan 0.000 0.406 473 R N -0.234 119.739 120.500 -0.879 0.000 2.120 473 R HA -0.045 4.297 4.340 0.003 0.000 0.234 473 R C 2.135 178.250 176.300 -0.308 0.000 1.123 473 R CA 1.559 57.350 56.100 -0.515 0.000 0.975 473 R CB -0.962 29.091 30.300 -0.412 0.000 0.866 473 R HN 0.461 nan 8.270 nan 0.000 0.446 474 A N 0.028 122.665 122.820 -0.305 0.000 1.930 474 A HA -0.139 4.183 4.320 0.003 0.000 0.217 474 A C 2.380 179.862 177.584 -0.170 0.000 1.175 474 A CA 1.357 53.287 52.037 -0.178 0.000 0.627 474 A CB -0.665 18.244 19.000 -0.152 0.000 0.815 474 A HN 0.405 nan 8.150 nan 0.000 0.443 475 C N -2.269 116.846 119.300 -0.309 0.000 2.491 475 C HA -0.025 4.437 4.460 0.003 0.000 0.277 475 C C 0.987 175.878 174.990 -0.163 0.000 1.455 475 C CA -0.374 58.502 59.018 -0.237 0.000 1.758 475 C CB -1.619 25.953 27.740 -0.280 0.000 1.745 475 C HN 0.786 nan 8.230 nan 0.000 0.558 476 W N 0.535 121.578 121.300 -0.429 0.000 2.862 476 W HA 0.333 4.995 4.660 0.003 0.000 0.426 476 W C 0.348 176.780 176.519 -0.144 0.000 0.950 476 W CA -0.874 55.984 57.345 -0.812 0.000 2.150 476 W CB -0.944 28.014 29.460 -0.837 0.000 1.161 476 W HN 0.259 nan 8.180 nan 0.000 0.696 477 Q N 0.458 120.412 119.800 0.256 0.000 2.311 477 Q HA -0.087 4.255 4.340 0.003 0.000 0.272 477 Q C 1.511 177.798 176.000 0.478 0.000 1.012 477 Q CA 0.061 56.040 55.803 0.292 0.000 0.891 477 Q CB 0.776 29.615 28.738 0.170 0.000 1.201 477 Q HN 0.383 nan 8.270 nan 0.000 0.391 478 W N 4.476 125.937 121.300 0.269 0.000 2.302 478 W HA -0.254 4.408 4.660 0.003 0.000 0.320 478 W C 0.481 177.079 176.519 0.132 0.000 1.241 478 W CA 1.197 58.660 57.345 0.197 0.000 1.264 478 W CB 0.169 29.682 29.460 0.089 0.000 1.154 478 W HN 0.571 nan 8.180 nan 0.000 0.483 479 N N 1.225 120.029 118.700 0.174 0.000 2.468 479 N HA -0.006 4.736 4.740 0.003 0.000 0.265 479 N C -1.700 173.813 175.510 0.005 0.000 1.199 479 N CA -0.921 52.145 53.050 0.027 0.000 0.928 479 N CB 1.166 39.721 38.487 0.113 0.000 1.059 479 N HN -0.137 nan 8.380 nan 0.000 0.467 480 P HA -0.195 nan 4.420 nan 0.000 0.217 480 P C 1.122 178.426 177.300 0.007 0.000 1.158 480 P CA 1.865 64.948 63.100 -0.030 0.000 0.887 480 P CB 0.051 31.708 31.700 -0.071 0.000 0.792 481 S N -1.556 114.147 115.700 0.004 0.000 2.436 481 S HA -0.084 4.388 4.470 0.003 0.000 0.228 481 S C 1.451 176.060 174.600 0.015 0.000 1.014 481 S CA 0.909 59.113 58.200 0.007 0.000 0.950 481 S CB -1.045 62.159 63.200 0.006 0.000 0.784 481 S HN 0.104 nan 8.310 nan 0.000 0.504 482 D N 1.773 122.194 120.400 0.034 0.000 2.378 482 D HA 0.062 4.704 4.640 0.003 0.000 0.227 482 D C 0.562 176.877 176.300 0.025 0.000 1.012 482 D CA 0.437 54.460 54.000 0.038 0.000 0.905 482 D CB -0.087 40.754 40.800 0.068 0.000 0.895 482 D HN 0.498 nan 8.370 nan 0.000 0.532 483 R N 1.293 121.806 120.500 0.022 0.000 2.531 483 R HA 0.290 4.632 4.340 0.003 0.000 0.273 483 R C -2.170 174.096 176.300 -0.056 0.000 1.070 483 R CA -1.309 54.785 56.100 -0.011 0.000 1.112 483 R CB 0.412 30.720 30.300 0.014 0.000 1.049 483 R HN -0.003 nan 8.270 nan 0.000 0.508 484 P HA 0.042 nan 4.420 nan 0.000 0.276 484 P C -0.682 176.512 177.300 -0.176 0.000 1.244 484 P CA -0.512 62.523 63.100 -0.108 0.000 0.801 484 P CB 1.145 32.781 31.700 -0.106 0.000 1.006 485 S N 0.353 115.976 115.700 -0.129 0.000 2.614 485 S HA 0.213 4.685 4.470 0.003 0.000 0.265 485 S C 0.920 175.409 174.600 -0.186 0.000 1.303 485 S CA -0.284 57.831 58.200 -0.140 0.000 1.000 485 S CB -0.202 62.983 63.200 -0.024 0.000 0.935 485 S HN 0.230 nan 8.310 nan 0.000 0.551 486 F N 0.630 120.545 119.950 -0.059 0.000 2.502 486 F HA 0.130 4.659 4.527 0.003 0.000 0.298 486 F C 2.554 178.333 175.800 -0.034 0.000 1.111 486 F CA 0.728 58.661 58.000 -0.112 0.000 1.445 486 F CB -1.014 37.893 39.000 -0.154 0.000 1.081 486 F HN 0.779 nan 8.300 nan 0.000 0.558 487 A N 0.277 123.188 122.820 0.152 0.000 1.858 487 A HA -0.211 4.111 4.320 0.003 0.000 0.216 487 A C 2.105 179.766 177.584 0.129 0.000 1.190 487 A CA 1.931 54.050 52.037 0.137 0.000 0.617 487 A CB -0.730 18.325 19.000 0.092 0.000 0.827 487 A HN 0.352 nan 8.150 nan 0.000 0.443 488 E N -0.165 120.074 120.200 0.065 0.000 2.106 488 E HA -0.077 4.275 4.350 0.003 0.000 0.192 488 E C 1.843 178.474 176.600 0.051 0.000 0.984 488 E CA 1.101 57.524 56.400 0.038 0.000 0.806 488 E CB -0.277 29.422 29.700 -0.002 0.000 0.750 488 E HN 0.686 nan 8.360 nan 0.000 0.458 489 I N 0.459 121.061 120.570 0.054 0.000 2.208 489 I HA -0.300 3.872 4.170 0.003 0.000 0.245 489 I C 2.473 178.767 176.117 0.295 0.000 1.097 489 I CA 1.453 62.831 61.300 0.130 0.000 1.363 489 I CB -0.284 37.720 38.000 0.007 0.000 1.051 489 I HN 0.202 nan 8.210 nan 0.000 0.413 490 H N 0.886 120.045 119.070 0.149 0.000 2.326 490 H HA -0.201 4.357 4.556 0.003 0.000 0.301 490 H C 2.254 177.687 175.328 0.174 0.000 1.081 490 H CA 2.034 58.183 56.048 0.167 0.000 1.334 490 H CB -0.129 29.692 29.762 0.098 0.000 1.385 490 H HN 0.274 nan 8.280 nan 0.000 0.504 491 Q N 0.137 119.968 119.800 0.052 0.000 2.014 491 Q HA -0.235 4.107 4.340 0.003 0.000 0.207 491 Q C 2.402 178.386 176.000 -0.026 0.000 0.993 491 Q CA 1.981 57.776 55.803 -0.013 0.000 0.850 491 Q CB -0.440 28.317 28.738 0.031 0.000 0.916 491 Q HN 0.575 nan 8.270 nan 0.000 0.417 492 A N 0.037 122.849 122.820 -0.013 0.000 1.917 492 A HA -0.202 4.121 4.320 0.003 0.000 0.219 492 A C 1.783 179.287 177.584 -0.133 0.000 1.182 492 A CA 1.652 53.632 52.037 -0.094 0.000 0.633 492 A CB -1.011 17.896 19.000 -0.155 0.000 0.819 492 A HN 0.521 nan 8.150 nan 0.000 0.448 493 F N -0.246 119.693 119.950 -0.018 0.000 2.407 493 F HA -0.005 4.524 4.527 0.004 0.000 0.299 493 F C 2.387 178.188 175.800 0.002 0.000 1.097 493 F CA 1.326 59.328 58.000 0.004 0.000 1.422 493 F CB -0.066 38.954 39.000 0.033 0.000 1.067 493 F HN 0.330 nan 8.300 nan 0.000 0.539 494 E N -0.496 119.739 120.200 0.059 0.000 2.046 494 E HA -0.138 4.214 4.350 0.003 0.000 0.190 494 E C 2.117 178.792 176.600 0.125 0.000 0.982 494 E CA 1.617 58.066 56.400 0.081 0.000 0.800 494 E CB -0.096 29.564 29.700 -0.065 0.000 0.756 494 E HN 0.257 nan 8.360 nan 0.000 0.449 495 T N 1.097 115.680 114.554 0.048 0.000 2.684 495 T HA -0.196 4.156 4.350 0.003 0.000 0.267 495 T C 1.894 176.619 174.700 0.041 0.000 1.036 495 T CA 1.342 63.458 62.100 0.027 0.000 1.148 495 T CB -0.177 68.684 68.868 -0.010 0.000 0.863 495 T HN 0.099 nan 8.240 nan 0.000 0.436 496 M N 0.018 119.641 119.600 0.038 0.000 2.106 496 M HA -0.065 4.417 4.480 0.003 0.000 0.259 496 M C 1.928 178.321 176.300 0.155 0.000 1.068 496 M CA 1.638 56.970 55.300 0.053 0.000 1.100 496 M CB -0.356 32.244 32.600 0.001 0.000 1.351 496 M HN 0.193 nan 8.290 nan 0.000 0.404 497 F N 0.602 120.578 119.950 0.044 0.000 2.259 497 F HA -0.110 4.419 4.527 0.003 0.000 0.298 497 F C 1.842 177.659 175.800 0.028 0.000 1.088 497 F CA 1.373 59.413 58.000 0.066 0.000 1.358 497 F CB -0.137 38.935 39.000 0.119 0.000 1.040 497 F HN 0.129 nan 8.300 nan 0.000 0.505 498 Q N -0.250 119.546 119.800 -0.007 0.000 2.247 498 Q HA 0.046 4.388 4.340 0.003 0.000 0.205 498 Q C 0.458 176.406 176.000 -0.087 0.000 0.896 498 Q CA 0.231 55.967 55.803 -0.111 0.000 0.950 498 Q CB 0.076 28.797 28.738 -0.030 0.000 1.054 498 Q HN 0.513 nan 8.270 nan 0.000 0.482 499 E N -0.329 119.831 120.200 -0.067 0.000 2.714 499 E HA 0.064 4.416 4.350 0.003 0.000 0.219 499 E C -0.221 176.345 176.600 -0.057 0.000 0.979 499 E CA -0.126 56.242 56.400 -0.052 0.000 1.092 499 E CB 1.018 30.702 29.700 -0.026 0.000 1.049 499 E HN 0.153 nan 8.360 nan 0.000 0.487 500 S N 0.000 115.646 115.700 -0.091 0.000 2.498 500 S HA 0.000 4.472 4.470 0.003 0.000 0.327 500 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 500 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517