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 2g2h_1_A DATA FIRST_RESID 252 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAPAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI SD 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 252 D HA 0.000 nan 4.640 nan 0.000 0.175 252 D C 0.000 176.363 176.300 0.106 0.000 2.045 252 D CA 0.000 54.074 54.000 0.123 0.000 0.868 252 D CB 0.000 40.887 40.800 0.145 0.000 0.688 253 K N -0.129 120.298 120.400 0.044 0.000 2.360 253 K HA -0.075 4.247 4.320 0.002 0.000 0.201 253 K C 1.185 177.714 176.600 -0.118 0.000 1.046 253 K CA 0.958 57.198 56.287 -0.077 0.000 0.945 253 K CB -0.034 32.347 32.500 -0.200 0.000 0.750 253 K HN 0.367 nan 8.250 nan 0.000 0.464 254 W N 1.259 122.591 121.300 0.054 0.000 2.737 254 W HA 0.188 4.849 4.660 0.002 0.000 0.262 254 W C 0.304 176.844 176.519 0.035 0.000 1.282 254 W CA -0.497 56.875 57.345 0.044 0.000 1.386 254 W CB 0.163 29.638 29.460 0.026 0.000 1.099 254 W HN 0.010 nan 8.180 nan 0.000 0.621 255 E N 2.043 122.392 120.200 0.247 0.000 2.384 255 E HA 0.143 4.494 4.350 0.002 0.000 0.266 255 E C 0.022 176.695 176.600 0.122 0.000 1.012 255 E CA 0.434 56.931 56.400 0.162 0.000 0.901 255 E CB 0.145 29.922 29.700 0.128 0.000 0.967 255 E HN 0.107 nan 8.360 nan 0.000 0.435 256 M N 1.048 120.704 119.600 0.093 0.000 2.575 256 M HA 0.527 5.009 4.480 0.002 0.000 0.284 256 M C -0.796 175.535 176.300 0.052 0.000 1.253 256 M CA -0.940 54.407 55.300 0.078 0.000 0.861 256 M CB 1.921 34.545 32.600 0.040 0.000 1.733 256 M HN 0.150 nan 8.290 nan 0.000 0.462 257 E N 1.099 121.332 120.200 0.056 0.000 2.354 257 E HA 0.244 4.595 4.350 0.002 0.000 0.269 257 E C 0.174 176.789 176.600 0.025 0.000 1.036 257 E CA -0.369 56.048 56.400 0.028 0.000 0.876 257 E CB 1.356 31.077 29.700 0.034 0.000 1.009 257 E HN 0.622 nan 8.360 nan 0.000 0.416 258 R N 0.680 121.171 120.500 -0.015 0.000 2.127 258 R HA -0.140 4.201 4.340 0.002 0.000 0.238 258 R C 2.164 178.503 176.300 0.064 0.000 1.134 258 R CA 1.904 58.010 56.100 0.012 0.000 0.975 258 R CB -0.604 29.622 30.300 -0.123 0.000 0.865 258 R HN 0.626 nan 8.270 nan 0.000 0.447 259 T N -1.156 113.418 114.554 0.032 0.000 3.155 259 T HA -0.047 4.304 4.350 0.002 0.000 0.264 259 T C 0.980 175.719 174.700 0.065 0.000 1.160 259 T CA 0.856 62.979 62.100 0.038 0.000 1.075 259 T CB -0.049 68.832 68.868 0.020 0.000 0.921 259 T HN 0.076 nan 8.240 nan 0.000 0.533 260 D N 0.752 121.204 120.400 0.087 0.000 2.317 260 D HA 0.134 4.776 4.640 0.002 0.000 0.211 260 D C 0.485 176.883 176.300 0.164 0.000 0.966 260 D CA 0.427 54.521 54.000 0.156 0.000 0.876 260 D CB 0.246 41.165 40.800 0.198 0.000 0.927 260 D HN 0.415 nan 8.370 nan 0.000 0.519 261 I N -0.052 120.564 120.570 0.076 0.000 2.646 261 I HA 0.230 4.401 4.170 0.002 0.000 0.299 261 I C 0.227 176.349 176.117 0.009 0.000 1.036 261 I CA -0.444 60.878 61.300 0.037 0.000 1.074 261 I CB 2.015 39.990 38.000 -0.041 0.000 1.258 261 I HN -0.341 nan 8.210 nan 0.000 0.430 262 T N 6.160 120.701 114.554 -0.021 0.000 2.861 262 T HA 0.554 4.906 4.350 0.002 0.000 0.287 262 T C -0.357 174.269 174.700 -0.123 0.000 1.003 262 T CA -0.661 61.401 62.100 -0.063 0.000 0.977 262 T CB 0.786 69.628 68.868 -0.043 0.000 0.996 262 T HN 0.305 nan 8.240 nan 0.000 0.448 263 M N 4.586 124.076 119.600 -0.183 0.000 2.211 263 M HA 0.377 4.859 4.480 0.002 0.000 0.356 263 M C 0.929 177.114 176.300 -0.191 0.000 1.216 263 M CA -0.099 55.059 55.300 -0.235 0.000 1.134 263 M CB 1.198 33.544 32.600 -0.425 0.000 1.564 263 M HN 0.763 nan 8.290 nan 0.000 0.463 264 K N 1.512 121.791 120.400 -0.201 0.000 2.312 264 K HA 0.160 4.481 4.320 0.002 0.000 0.206 264 K C -0.299 176.008 176.600 -0.490 0.000 1.121 264 K CA 0.557 56.615 56.287 -0.381 0.000 0.923 264 K CB 0.747 32.976 32.500 -0.451 0.000 1.162 264 K HN 0.771 nan 8.250 nan 0.000 0.478 265 H N -0.589 118.507 119.070 0.044 0.000 2.980 265 H HA 0.262 4.819 4.556 0.002 0.000 0.367 265 H C -1.483 173.932 175.328 0.145 0.000 1.206 265 H CA -0.979 55.115 56.048 0.077 0.000 1.126 265 H CB 2.121 31.897 29.762 0.023 0.000 1.838 265 H HN -0.142 nan 8.280 nan 0.000 0.552 266 K N 1.721 122.253 120.400 0.221 0.000 2.144 266 K HA 0.469 4.790 4.320 0.002 0.000 0.270 266 K C -1.096 175.499 176.600 -0.008 0.000 1.005 266 K CA -0.339 55.927 56.287 -0.035 0.000 0.932 266 K CB 0.668 33.090 32.500 -0.129 0.000 1.021 266 K HN 0.405 nan 8.250 nan 0.000 0.462 267 L N 1.402 122.583 121.223 -0.070 0.000 2.301 267 L HA 0.413 4.754 4.340 0.002 0.000 0.264 267 L C 1.048 177.948 176.870 0.051 0.000 1.016 267 L CA -0.321 54.538 54.840 0.031 0.000 0.821 267 L CB 1.859 43.968 42.059 0.084 0.000 1.346 267 L HN 1.025 nan 8.230 nan 0.000 0.429 268 G N 0.276 109.156 108.800 0.134 0.000 2.196 268 G HA2 -0.273 3.689 3.960 0.002 0.000 0.268 268 G HA3 -0.273 3.689 3.960 0.002 0.000 0.268 268 G C 0.998 175.959 174.900 0.102 0.000 0.975 268 G CA 0.727 45.978 45.100 0.253 0.000 0.648 268 G HN 1.521 nan 8.290 nan 0.000 0.538 269 G N -1.013 107.811 108.800 0.040 0.000 2.180 269 G HA2 0.214 4.175 3.960 0.002 0.000 0.263 269 G HA3 0.214 4.175 3.960 0.002 0.000 0.263 269 G C 1.802 176.688 174.900 -0.024 0.000 0.989 269 G CA 1.056 46.157 45.100 0.002 0.000 0.692 269 G HN 2.627 nan 8.290 nan 0.000 0.526 270 G N -1.030 107.754 108.800 -0.028 0.000 2.176 270 G HA2 -0.214 3.748 3.960 0.002 0.000 0.232 270 G HA3 -0.214 3.748 3.960 0.002 0.000 0.232 270 G C 1.118 175.970 174.900 -0.079 0.000 0.986 270 G CA 1.189 46.259 45.100 -0.051 0.000 0.643 270 G HN 1.794 nan 8.290 nan 0.000 0.522 271 Q N -0.756 118.958 119.800 -0.143 0.000 2.364 271 Q HA 0.109 4.451 4.340 0.002 0.000 0.207 271 Q C 1.583 177.313 176.000 -0.450 0.000 0.970 271 Q CA 1.391 57.002 55.803 -0.319 0.000 0.888 271 Q CB -0.219 28.244 28.738 -0.459 0.000 0.951 271 Q HN 0.636 nan 8.270 nan 0.000 0.469 272 Y N 0.329 120.602 120.300 -0.045 0.000 2.584 272 Y HA 0.423 4.974 4.550 0.002 0.000 0.254 272 Y C 1.139 176.987 175.900 -0.087 0.000 1.177 272 Y CA -0.027 58.040 58.100 -0.056 0.000 1.216 272 Y CB 1.146 39.568 38.460 -0.062 0.000 1.172 272 Y HN 0.336 nan 8.280 nan 0.000 0.529 273 G N 0.589 109.398 108.800 0.014 0.000 2.508 273 G HA2 -0.210 3.752 3.960 0.002 0.000 0.220 273 G HA3 -0.210 3.752 3.960 0.002 0.000 0.220 273 G C -0.688 174.182 174.900 -0.049 0.000 1.287 273 G CA -0.868 44.221 45.100 -0.018 0.000 0.916 273 G HN 0.057 nan 8.290 nan 0.000 0.574 274 E N 0.843 121.010 120.200 -0.055 0.000 1.861 274 E HA 0.461 4.813 4.350 0.002 0.000 0.263 274 E C -0.028 176.495 176.600 -0.129 0.000 1.137 274 E CA 0.021 56.357 56.400 -0.106 0.000 0.944 274 E CB 0.866 30.578 29.700 0.020 0.000 1.092 274 E HN 0.562 nan 8.360 nan 0.000 0.420 275 V N 3.506 123.270 119.914 -0.251 0.000 2.555 275 V HA 0.447 4.569 4.120 0.002 0.000 0.302 275 V C -0.701 175.201 176.094 -0.320 0.000 1.038 275 V CA -0.815 61.391 62.300 -0.156 0.000 0.887 275 V CB 1.021 32.805 31.823 -0.065 0.000 0.991 275 V HN 0.391 nan 8.190 nan 0.000 0.434 276 Y N 0.781 121.058 120.300 -0.038 0.000 2.576 276 Y HA 0.512 5.063 4.550 0.002 0.000 0.346 276 Y C 0.086 175.964 175.900 -0.037 0.000 1.018 276 Y CA -1.005 57.073 58.100 -0.036 0.000 1.050 276 Y CB 1.688 40.091 38.460 -0.095 0.000 1.280 276 Y HN 0.647 nan 8.280 nan 0.000 0.474 277 E N 1.037 121.311 120.200 0.124 0.000 2.146 277 E HA 0.593 4.944 4.350 0.002 0.000 0.282 277 E C -0.489 176.042 176.600 -0.114 0.000 0.989 277 E CA -0.336 56.008 56.400 -0.093 0.000 0.799 277 E CB 0.762 30.325 29.700 -0.229 0.000 1.088 277 E HN 0.872 nan 8.360 nan 0.000 0.397 278 G N 2.055 110.771 108.800 -0.140 0.000 3.140 278 G HA2 0.560 4.521 3.960 0.002 0.000 0.271 278 G HA3 0.560 4.521 3.960 0.002 0.000 0.271 278 G C -1.207 173.635 174.900 -0.096 0.000 1.370 278 G CA -0.548 44.477 45.100 -0.125 0.000 1.014 278 G HN 0.414 nan 8.290 nan 0.000 0.541 279 V N -0.130 119.760 119.914 -0.039 0.000 2.588 279 V HA 0.377 4.498 4.120 0.002 0.000 0.304 279 V C -1.243 174.951 176.094 0.167 0.000 1.042 279 V CA -0.766 61.560 62.300 0.042 0.000 0.877 279 V CB 2.073 33.902 31.823 0.011 0.000 0.996 279 V HN 0.688 nan 8.190 nan 0.000 0.425 280 W N 5.404 126.722 121.300 0.030 0.000 2.318 280 W HA 0.399 5.060 4.660 0.002 0.000 0.362 280 W C 1.118 177.687 176.519 0.083 0.000 0.978 280 W CA -1.490 55.906 57.345 0.085 0.000 1.509 280 W CB 0.263 29.814 29.460 0.152 0.000 1.437 280 W HN 0.746 nan 8.180 nan 0.000 0.361 281 K N 2.918 123.513 120.400 0.324 0.000 2.049 281 K HA -0.358 3.964 4.320 0.002 0.000 0.219 281 K C 1.952 178.552 176.600 0.001 0.000 1.056 281 K CA 2.545 58.909 56.287 0.129 0.000 0.946 281 K CB -0.177 32.385 32.500 0.103 0.000 0.723 281 K HN 0.328 nan 8.250 nan 0.000 0.453 282 K N 0.410 120.756 120.400 -0.091 0.000 2.089 282 K HA -0.212 4.110 4.320 0.002 0.000 0.210 282 K C 1.511 177.787 176.600 -0.541 0.000 1.048 282 K CA 1.872 57.927 56.287 -0.387 0.000 0.926 282 K CB -0.104 32.026 32.500 -0.617 0.000 0.714 282 K HN 0.269 nan 8.250 nan 0.000 0.448 283 Y N 0.138 120.237 120.300 -0.334 0.000 2.458 283 Y HA 0.216 4.767 4.550 0.003 0.000 0.256 283 Y C 0.600 176.423 175.900 -0.129 0.000 1.159 283 Y CA 0.007 57.940 58.100 -0.278 0.000 1.261 283 Y CB 0.678 38.877 38.460 -0.435 0.000 1.119 283 Y HN -0.049 nan 8.280 nan 0.000 0.524 284 S N 0.897 116.619 115.700 0.037 0.000 3.533 284 S HA -0.218 4.253 4.470 0.002 0.000 0.347 284 S C -0.250 174.395 174.600 0.075 0.000 1.101 284 S CA 0.391 58.617 58.200 0.044 0.000 1.009 284 S CB -1.554 61.654 63.200 0.014 0.000 0.916 284 S HN 0.360 nan 8.310 nan 0.000 0.496 285 L N 1.943 123.246 121.223 0.134 0.000 2.295 285 L HA 0.526 4.868 4.340 0.002 0.000 0.285 285 L C 0.370 177.323 176.870 0.138 0.000 1.035 285 L CA 0.227 55.150 54.840 0.139 0.000 0.806 285 L CB 1.324 43.482 42.059 0.164 0.000 1.214 285 L HN 0.110 nan 8.230 nan 0.000 0.426 286 T N 5.111 119.706 114.554 0.068 0.000 2.851 286 T HA 0.524 4.876 4.350 0.002 0.000 0.298 286 T C -0.140 174.586 174.700 0.042 0.000 0.977 286 T CA -0.004 62.080 62.100 -0.027 0.000 1.126 286 T CB 0.573 69.359 68.868 -0.137 0.000 0.916 286 T HN 0.598 nan 8.240 nan 0.000 0.529 287 V N -0.002 119.913 119.914 0.002 0.000 3.160 287 V HA 1.015 5.136 4.120 0.002 0.000 0.310 287 V C -0.564 175.570 176.094 0.067 0.000 1.181 287 V CA -1.646 60.711 62.300 0.095 0.000 1.047 287 V CB 1.684 33.564 31.823 0.094 0.000 1.068 287 V HN 0.953 nan 8.190 nan 0.000 0.441 288 A N 0.992 123.902 122.820 0.150 0.000 2.317 288 A HA 0.888 5.209 4.320 0.002 0.000 0.327 288 A C -0.688 176.917 177.584 0.035 0.000 1.178 288 A CA -0.668 51.459 52.037 0.150 0.000 0.817 288 A CB 1.427 20.537 19.000 0.183 0.000 1.189 288 A HN 1.488 nan 8.150 nan 0.000 0.489 289 V N 2.476 122.400 119.914 0.016 0.000 2.525 289 V HA 0.408 4.530 4.120 0.002 0.000 0.299 289 V C -0.124 175.971 176.094 0.003 0.000 1.034 289 V CA -0.666 61.604 62.300 -0.051 0.000 0.863 289 V CB 1.526 33.226 31.823 -0.205 0.000 0.999 289 V HN 0.939 nan 8.190 nan 0.000 0.423 290 K N 3.186 123.597 120.400 0.018 0.000 2.213 290 K HA 0.697 5.018 4.320 0.002 0.000 0.270 290 K C -0.055 176.682 176.600 0.228 0.000 1.002 290 K CA -0.261 56.068 56.287 0.069 0.000 0.868 290 K CB 1.463 33.945 32.500 -0.031 0.000 1.093 290 K HN 0.894 nan 8.250 nan 0.000 0.454 291 T N 1.412 116.086 114.554 0.201 0.000 2.888 291 T HA 0.341 4.693 4.350 0.002 0.000 0.284 291 T C -0.523 174.177 174.700 0.000 0.000 1.017 291 T CA -1.046 61.197 62.100 0.239 0.000 1.022 291 T CB 1.128 70.153 68.868 0.262 0.000 1.013 291 T HN 0.397 nan 8.240 nan 0.000 0.465 292 L N 2.237 123.280 121.223 -0.300 0.000 2.369 292 L HA 0.381 4.723 4.340 0.002 0.000 0.279 292 L C 0.521 177.290 176.870 -0.168 0.000 1.108 292 L CA 0.058 54.579 54.840 -0.531 0.000 0.852 292 L CB 0.035 41.612 42.059 -0.803 0.000 1.169 292 L HN 0.800 nan 8.230 nan 0.000 0.452 293 K N 4.784 125.123 120.400 -0.100 0.000 2.315 293 K HA 0.096 4.417 4.320 0.002 0.000 0.291 293 K C -0.236 176.347 176.600 -0.029 0.000 1.074 293 K CA -0.469 55.798 56.287 -0.033 0.000 0.936 293 K CB 0.244 32.736 32.500 -0.013 0.000 1.049 293 K HN 0.548 nan 8.250 nan 0.000 0.471 294 E N 3.462 123.650 120.200 -0.018 0.000 2.568 294 E HA -0.185 4.167 4.350 0.002 0.000 0.262 294 E C 0.454 177.052 176.600 -0.003 0.000 0.961 294 E CA 0.966 57.360 56.400 -0.009 0.000 0.945 294 E CB 0.318 30.016 29.700 -0.003 0.000 0.924 294 E HN 0.963 nan 8.360 nan 0.000 0.467 295 D N 0.641 121.041 120.400 0.000 0.000 3.006 295 D HA -0.217 4.425 4.640 0.002 0.000 0.205 295 D C 0.450 176.753 176.300 0.006 0.000 1.075 295 D CA 1.796 55.797 54.000 0.003 0.000 1.000 295 D CB -1.366 39.435 40.800 0.002 0.000 1.097 295 D HN 0.548 nan 8.370 nan 0.000 0.426 296 T N -2.125 112.434 114.554 0.008 0.000 2.589 296 T HA 0.409 4.761 4.350 0.002 0.000 0.178 296 T C 1.338 176.059 174.700 0.035 0.000 0.708 296 T CA 0.217 62.329 62.100 0.020 0.000 1.734 296 T CB 0.097 68.979 68.868 0.024 0.000 2.792 296 T HN 0.246 nan 8.240 nan 0.000 0.406 297 M N 2.112 121.751 119.600 0.064 0.000 2.238 297 M HA 0.239 4.721 4.480 0.002 0.000 0.347 297 M C 0.111 176.451 176.300 0.066 0.000 1.173 297 M CA -0.372 54.986 55.300 0.095 0.000 1.147 297 M CB 0.645 33.370 32.600 0.208 0.000 1.547 297 M HN 0.453 nan 8.290 nan 0.000 0.455 298 E N 2.925 123.155 120.200 0.050 0.000 2.413 298 E HA 0.015 4.367 4.350 0.002 0.000 0.263 298 E C 0.701 177.322 176.600 0.036 0.000 1.015 298 E CA -0.014 56.402 56.400 0.026 0.000 0.916 298 E CB 1.137 30.842 29.700 0.008 0.000 0.947 298 E HN 0.734 nan 8.360 nan 0.000 0.440 299 V N 4.597 124.507 119.914 -0.006 0.000 2.332 299 V HA -0.265 3.856 4.120 0.002 0.000 0.248 299 V C 2.073 178.135 176.094 -0.054 0.000 1.055 299 V CA 1.795 64.059 62.300 -0.061 0.000 1.038 299 V CB -0.365 31.382 31.823 -0.127 0.000 0.651 299 V HN 0.575 nan 8.190 nan 0.000 0.450 300 E N -0.250 119.918 120.200 -0.053 0.000 2.153 300 E HA -0.183 4.169 4.350 0.002 0.000 0.194 300 E C 2.253 178.827 176.600 -0.044 0.000 0.988 300 E CA 0.883 57.246 56.400 -0.061 0.000 0.811 300 E CB -0.226 29.442 29.700 -0.053 0.000 0.746 300 E HN 0.629 nan 8.360 nan 0.000 0.466 301 E N 0.054 120.246 120.200 -0.015 0.000 2.107 301 E HA -0.113 4.238 4.350 0.002 0.000 0.191 301 E C 1.935 178.521 176.600 -0.024 0.000 0.982 301 E CA 0.281 56.656 56.400 -0.042 0.000 0.809 301 E CB -0.380 29.301 29.700 -0.032 0.000 0.756 301 E HN 0.234 nan 8.360 nan 0.000 0.459 302 F N 1.649 121.564 119.950 -0.059 0.000 2.102 302 F HA -0.167 4.361 4.527 0.003 0.000 0.298 302 F C 2.162 177.939 175.800 -0.038 0.000 1.105 302 F CA 1.229 59.252 58.000 0.039 0.000 1.239 302 F CB -0.185 38.856 39.000 0.068 0.000 0.991 302 F HN -0.088 nan 8.300 nan 0.000 0.474 303 L N 0.069 121.306 121.223 0.023 0.000 2.141 303 L HA -0.199 4.142 4.340 0.002 0.000 0.209 303 L C 2.471 179.246 176.870 -0.158 0.000 1.094 303 L CA 1.508 56.288 54.840 -0.101 0.000 0.763 303 L CB -0.705 41.280 42.059 -0.124 0.000 0.908 303 L HN 0.136 nan 8.230 nan 0.000 0.437 304 K N 0.046 120.354 120.400 -0.154 0.000 2.097 304 K HA -0.155 4.167 4.320 0.002 0.000 0.205 304 K C 2.009 178.465 176.600 -0.240 0.000 1.050 304 K CA 0.923 57.109 56.287 -0.167 0.000 0.938 304 K CB 0.189 32.601 32.500 -0.146 0.000 0.718 304 K HN 0.171 nan 8.250 nan 0.000 0.442 305 E N 0.518 120.515 120.200 -0.339 0.000 2.077 305 E HA -0.190 4.161 4.350 0.002 0.000 0.193 305 E C 1.960 178.340 176.600 -0.366 0.000 0.989 305 E CA 1.254 57.379 56.400 -0.458 0.000 0.800 305 E CB -0.276 28.943 29.700 -0.800 0.000 0.746 305 E HN 0.434 nan 8.360 nan 0.000 0.452 306 A N 1.574 124.188 122.820 -0.343 0.000 1.902 306 A HA -0.098 4.224 4.320 0.002 0.000 0.217 306 A C 2.446 179.853 177.584 -0.296 0.000 1.181 306 A CA 2.118 53.973 52.037 -0.303 0.000 0.623 306 A CB -0.584 18.263 19.000 -0.254 0.000 0.818 306 A HN 0.275 nan 8.150 nan 0.000 0.443 307 A N -0.628 122.050 122.820 -0.236 0.000 1.902 307 A HA -0.005 4.316 4.320 0.002 0.000 0.217 307 A C 2.235 179.697 177.584 -0.204 0.000 1.181 307 A CA 1.783 53.702 52.037 -0.196 0.000 0.623 307 A CB -0.936 17.990 19.000 -0.124 0.000 0.818 307 A HN 0.386 nan 8.150 nan 0.000 0.443 308 V N -0.009 119.778 119.914 -0.213 0.000 2.343 308 V HA -0.320 3.801 4.120 0.002 0.000 0.247 308 V C 2.625 178.523 176.094 -0.327 0.000 1.051 308 V CA 2.274 64.437 62.300 -0.228 0.000 1.036 308 V CB -0.691 30.954 31.823 -0.297 0.000 0.654 308 V HN 0.589 nan 8.190 nan 0.000 0.451 309 M N -0.748 118.639 119.600 -0.354 0.000 2.279 309 M HA -0.197 4.285 4.480 0.002 0.000 0.264 309 M C 2.093 178.145 176.300 -0.414 0.000 1.062 309 M CA 1.616 56.703 55.300 -0.355 0.000 1.099 309 M CB -0.480 31.927 32.600 -0.323 0.000 1.394 309 M HN 0.252 nan 8.290 nan 0.000 0.426 310 K N 0.314 120.400 120.400 -0.523 0.000 2.280 310 K HA -0.135 4.186 4.320 0.002 0.000 0.202 310 K C 1.261 177.747 176.600 -0.191 0.000 1.047 310 K CA 0.977 56.838 56.287 -0.711 0.000 0.942 310 K CB -0.053 32.005 32.500 -0.737 0.000 0.739 310 K HN 0.473 nan 8.250 nan 0.000 0.457 311 E N 0.170 120.310 120.200 -0.100 0.000 2.472 311 E HA 0.048 4.399 4.350 0.002 0.000 0.196 311 E C -0.167 176.506 176.600 0.120 0.000 1.033 311 E CA -0.046 56.395 56.400 0.068 0.000 0.886 311 E CB 0.470 30.254 29.700 0.140 0.000 0.944 311 E HN 0.085 nan 8.360 nan 0.000 0.492 312 I N 1.846 122.425 120.570 0.016 0.000 2.325 312 I HA 0.214 4.385 4.170 0.002 0.000 0.291 312 I C -0.023 176.145 176.117 0.085 0.000 1.019 312 I CA -0.113 61.245 61.300 0.096 0.000 1.302 312 I CB 0.931 38.891 38.000 -0.067 0.000 1.401 312 I HN -0.128 nan 8.210 nan 0.000 0.485 313 K N 6.453 126.908 120.400 0.093 0.000 2.740 313 K HA 0.311 4.632 4.320 0.002 0.000 0.246 313 K C -1.416 175.040 176.600 -0.240 0.000 1.021 313 K CA -0.427 55.855 56.287 -0.008 0.000 1.021 313 K CB 1.015 33.570 32.500 0.091 0.000 1.233 313 K HN 0.704 nan 8.250 nan 0.000 0.497 314 H N 4.181 123.006 119.070 -0.409 0.000 3.038 314 H HA 0.226 4.783 4.556 0.002 0.000 0.362 314 H C -2.333 172.829 175.328 -0.276 0.000 1.167 314 H CA -1.514 54.225 56.048 -0.514 0.000 1.197 314 H CB 2.481 31.677 29.762 -0.942 0.000 1.840 314 H HN 0.304 nan 8.280 nan 0.000 0.540 315 P HA -0.081 nan 4.420 nan 0.000 0.221 315 P C -0.123 177.120 177.300 -0.095 0.000 1.145 315 P CA 1.082 64.023 63.100 -0.265 0.000 0.795 315 P CB 0.427 31.943 31.700 -0.306 0.000 0.775 316 N N -0.849 117.929 118.700 0.129 0.000 2.275 316 N HA 0.271 5.012 4.740 0.002 0.000 0.236 316 N C -0.311 175.206 175.510 0.011 0.000 1.154 316 N CA -0.104 52.990 53.050 0.073 0.000 0.866 316 N CB 0.293 38.815 38.487 0.059 0.000 1.093 316 N HN 0.099 nan 8.380 nan 0.000 0.515 317 L N 0.720 121.945 121.223 0.005 0.000 2.385 317 L HA 0.460 4.802 4.340 0.002 0.000 0.273 317 L C -0.294 176.545 176.870 -0.051 0.000 0.990 317 L CA -1.169 53.638 54.840 -0.054 0.000 0.821 317 L CB 2.364 44.370 42.059 -0.088 0.000 1.279 317 L HN -0.141 nan 8.230 nan 0.000 0.412 318 V N 2.617 122.498 119.914 -0.054 0.000 2.584 318 V HA -0.121 4.001 4.120 0.002 0.000 0.303 318 V C 0.370 176.440 176.094 -0.040 0.000 1.035 318 V CA 0.295 62.566 62.300 -0.050 0.000 1.172 318 V CB 0.738 32.528 31.823 -0.055 0.000 0.896 318 V HN 0.715 nan 8.190 nan 0.000 0.486 319 Q N 4.209 123.999 119.800 -0.016 0.000 2.279 319 Q HA 0.393 4.735 4.340 0.002 0.000 0.256 319 Q C -0.748 175.271 176.000 0.032 0.000 0.937 319 Q CA -0.320 55.491 55.803 0.014 0.000 0.933 319 Q CB 1.305 30.068 28.738 0.042 0.000 1.189 319 Q HN 0.653 nan 8.270 nan 0.000 0.417 320 L N 4.737 125.966 121.223 0.010 0.000 2.426 320 L HA 0.197 4.539 4.340 0.002 0.000 0.271 320 L C -0.415 176.591 176.870 0.228 0.000 1.169 320 L CA 0.711 55.544 54.840 -0.011 0.000 0.836 320 L CB 0.475 42.365 42.059 -0.282 0.000 1.112 320 L HN 0.980 nan 8.230 nan 0.000 0.465 321 L N 3.756 125.101 121.223 0.203 0.000 2.685 321 L HA 0.547 4.888 4.340 0.002 0.000 0.235 321 L C 0.769 177.779 176.870 0.233 0.000 1.070 321 L CA 0.305 55.306 54.840 0.269 0.000 0.888 321 L CB 0.349 42.483 42.059 0.125 0.000 1.203 321 L HN 0.821 nan 8.230 nan 0.000 0.499 322 G N 0.033 108.921 108.800 0.146 0.000 2.368 322 G HA2 0.477 4.438 3.960 0.002 0.000 0.293 322 G HA3 0.477 4.438 3.960 0.002 0.000 0.293 322 G C -1.916 173.027 174.900 0.072 0.000 1.467 322 G CA 0.004 45.190 45.100 0.144 0.000 0.804 322 G HN -0.116 nan 8.290 nan 0.000 0.535 323 V N -3.668 116.314 119.914 0.114 0.000 3.049 323 V HA 0.801 4.922 4.120 0.002 0.000 0.309 323 V C -0.682 175.490 176.094 0.131 0.000 1.148 323 V CA -1.108 61.259 62.300 0.112 0.000 0.990 323 V CB 1.513 33.384 31.823 0.079 0.000 1.039 323 V HN 1.225 nan 8.190 nan 0.000 0.430 324 C N 2.868 122.268 119.300 0.167 0.000 2.362 324 C HA 0.692 5.153 4.460 0.002 0.000 0.309 324 C C 1.307 176.421 174.990 0.206 0.000 1.110 324 C CA 0.405 59.484 59.018 0.102 0.000 1.485 324 C CB 0.029 27.744 27.740 -0.041 0.000 1.949 324 C HN 1.129 nan 8.230 nan 0.000 0.419 325 T N -1.190 113.502 114.554 0.230 0.000 3.004 325 T HA 0.062 4.414 4.350 0.002 0.000 0.266 325 T C 1.733 176.654 174.700 0.368 0.000 0.986 325 T CA -0.130 62.209 62.100 0.398 0.000 0.902 325 T CB 0.033 69.031 68.868 0.216 0.000 1.118 325 T HN 0.441 nan 8.240 nan 0.000 0.522 326 R N 1.929 122.534 120.500 0.174 0.000 2.082 326 R HA 0.180 4.521 4.340 0.002 0.000 0.234 326 R C 0.555 176.916 176.300 0.100 0.000 1.136 326 R CA 1.295 57.462 56.100 0.112 0.000 0.935 326 R CB -0.363 29.959 30.300 0.037 0.000 0.842 326 R HN 0.638 nan 8.270 nan 0.000 0.430 327 E N -0.920 119.234 120.200 -0.076 0.000 2.429 327 E HA 0.383 4.734 4.350 0.002 0.000 0.276 327 E C -2.730 173.418 176.600 -0.754 0.000 0.953 327 E CA -2.239 54.002 56.400 -0.266 0.000 0.787 327 E CB 2.279 31.873 29.700 -0.178 0.000 1.307 327 E HN -0.090 nan 8.360 nan 0.000 0.458 328 P HA 0.138 nan 4.420 nan 0.000 0.272 328 P C -2.515 174.430 177.300 -0.592 0.000 1.223 328 P CA -0.945 61.535 63.100 -1.034 0.000 0.784 328 P CB -0.101 31.236 31.700 -0.605 0.000 0.923 329 P HA 0.231 nan 4.420 nan 0.000 0.279 329 P C -0.871 175.997 177.300 -0.719 0.000 1.239 329 P CA -0.085 62.693 63.100 -0.537 0.000 0.789 329 P CB 0.285 31.835 31.700 -0.250 0.000 0.933 330 F N 1.927 121.770 119.950 -0.178 0.000 2.412 330 F HA 0.343 4.872 4.527 0.003 0.000 0.348 330 F C 0.572 176.526 175.800 0.255 0.000 1.102 330 F CA 0.262 58.243 58.000 -0.032 0.000 1.196 330 F CB 0.462 39.509 39.000 0.078 0.000 1.144 330 F HN 0.257 nan 8.300 nan 0.000 0.541 331 Y N 2.857 123.359 120.300 0.336 0.000 2.499 331 Y HA 0.650 5.202 4.550 0.002 0.000 0.347 331 Y C -0.307 175.726 175.900 0.221 0.000 0.987 331 Y CA -1.363 56.885 58.100 0.247 0.000 1.044 331 Y CB 2.400 40.913 38.460 0.087 0.000 1.245 331 Y HN 0.252 nan 8.280 nan 0.000 0.461 332 I N 4.332 125.089 120.570 0.312 0.000 2.439 332 I HA 0.297 4.469 4.170 0.002 0.000 0.285 332 I C -1.280 174.860 176.117 0.038 0.000 1.021 332 I CA -0.652 60.706 61.300 0.097 0.000 1.091 332 I CB 1.602 39.585 38.000 -0.028 0.000 1.242 332 I HN 0.375 nan 8.210 nan 0.000 0.439 333 I N 5.959 126.525 120.570 -0.007 0.000 2.354 333 I HA 0.468 4.639 4.170 0.002 0.000 0.292 333 I C 0.502 176.597 176.117 -0.036 0.000 0.989 333 I CA -0.029 61.237 61.300 -0.057 0.000 1.188 333 I CB 1.852 39.754 38.000 -0.164 0.000 1.342 333 I HN 0.575 nan 8.210 nan 0.000 0.457 334 T N 1.268 115.819 114.554 -0.005 0.000 2.864 334 T HA 0.604 4.955 4.350 0.002 0.000 0.289 334 T C -0.457 174.287 174.700 0.073 0.000 1.082 334 T CA -1.053 61.062 62.100 0.025 0.000 1.009 334 T CB 1.347 70.215 68.868 -0.000 0.000 1.234 334 T HN 0.621 nan 8.240 nan 0.000 0.526 335 E N 0.473 120.722 120.200 0.081 0.000 2.418 335 E HA 0.311 4.662 4.350 0.002 0.000 0.261 335 E C -1.161 175.522 176.600 0.139 0.000 1.070 335 E CA -0.793 55.676 56.400 0.114 0.000 0.931 335 E CB 0.329 30.073 29.700 0.073 0.000 0.954 335 E HN 0.503 nan 8.360 nan 0.000 0.439 336 F N 2.820 122.774 119.950 0.006 0.000 2.415 336 F HA 0.297 4.825 4.527 0.003 0.000 0.348 336 F C -0.622 175.167 175.800 -0.019 0.000 1.119 336 F CA -1.183 56.810 58.000 -0.012 0.000 1.069 336 F CB 1.158 40.160 39.000 0.002 0.000 1.124 336 F HN 0.358 nan 8.300 nan 0.000 0.472 337 M N 6.133 125.324 119.600 -0.681 0.000 2.080 337 M HA 0.172 4.654 4.480 0.002 0.000 0.350 337 M C 1.176 176.972 176.300 -0.840 0.000 1.173 337 M CA -0.190 54.794 55.300 -0.526 0.000 1.052 337 M CB 0.774 33.167 32.600 -0.345 0.000 1.577 337 M HN 0.676 nan 8.290 nan 0.000 0.455 338 T N 2.056 116.322 114.554 -0.481 0.000 2.699 338 T HA -0.169 4.183 4.350 0.002 0.000 0.268 338 T C 1.037 175.435 174.700 -0.503 0.000 1.036 338 T CA 2.020 63.852 62.100 -0.447 0.000 1.147 338 T CB -0.236 68.416 68.868 -0.360 0.000 0.862 338 T HN 0.560 nan 8.240 nan 0.000 0.446 339 Y N 1.252 121.456 120.300 -0.159 0.000 2.461 339 Y HA 0.411 4.962 4.550 0.002 0.000 0.277 339 Y C 1.736 177.612 175.900 -0.041 0.000 1.182 339 Y CA -0.142 57.929 58.100 -0.049 0.000 1.276 339 Y CB -0.550 37.914 38.460 0.008 0.000 1.087 339 Y HN 0.412 nan 8.280 nan 0.000 0.519 340 G N 1.287 110.050 108.800 -0.061 0.000 2.593 340 G HA2 -0.339 3.623 3.960 0.002 0.000 0.237 340 G HA3 -0.339 3.623 3.960 0.002 0.000 0.237 340 G C -0.385 174.513 174.900 -0.004 0.000 1.312 340 G CA -0.389 44.691 45.100 -0.034 0.000 0.896 340 G HN 0.605 nan 8.290 nan 0.000 0.574 341 N N -0.302 118.439 118.700 0.068 0.000 2.503 341 N HA 0.441 5.183 4.740 0.002 0.000 0.267 341 N C 1.285 176.866 175.510 0.119 0.000 1.214 341 N CA 0.020 53.123 53.050 0.087 0.000 0.959 341 N CB 1.110 39.712 38.487 0.191 0.000 1.142 341 N HN 0.962 nan 8.380 nan 0.000 0.455 342 L N 1.181 122.450 121.223 0.078 0.000 2.127 342 L HA -0.028 4.314 4.340 0.002 0.000 0.211 342 L C 1.672 178.647 176.870 0.174 0.000 1.089 342 L CA 1.306 56.210 54.840 0.106 0.000 0.757 342 L CB -0.935 41.143 42.059 0.030 0.000 0.899 342 L HN 0.816 nan 8.230 nan 0.000 0.434 343 L N -0.547 120.766 121.223 0.150 0.000 1.994 343 L HA -0.204 4.138 4.340 0.002 0.000 0.208 343 L C 2.103 179.072 176.870 0.164 0.000 1.071 343 L CA 2.022 56.956 54.840 0.156 0.000 0.745 343 L CB -0.982 41.164 42.059 0.146 0.000 0.892 343 L HN 0.299 nan 8.230 nan 0.000 0.431 344 D N -1.666 118.833 120.400 0.165 0.000 2.144 344 D HA -0.247 4.395 4.640 0.002 0.000 0.199 344 D C 2.019 178.424 176.300 0.175 0.000 0.984 344 D CA 1.503 55.595 54.000 0.153 0.000 0.834 344 D CB -0.326 40.562 40.800 0.146 0.000 0.955 344 D HN 0.463 nan 8.370 nan 0.000 0.465 345 Y N 1.636 121.992 120.300 0.093 0.000 2.097 345 Y HA -0.202 4.350 4.550 0.003 0.000 0.282 345 Y C 2.288 178.248 175.900 0.099 0.000 1.152 345 Y CA 1.439 59.596 58.100 0.094 0.000 1.136 345 Y CB -0.472 38.034 38.460 0.076 0.000 0.975 345 Y HN -0.101 nan 8.280 nan 0.000 0.498 346 L N -0.302 121.033 121.223 0.187 0.000 2.046 346 L HA -0.239 4.102 4.340 0.002 0.000 0.208 346 L C 2.563 179.513 176.870 0.134 0.000 1.077 346 L CA 1.596 56.527 54.840 0.151 0.000 0.747 346 L CB -0.518 41.632 42.059 0.152 0.000 0.896 346 L HN 0.164 nan 8.230 nan 0.000 0.432 347 R N 0.007 120.570 120.500 0.104 0.000 2.115 347 R HA -0.130 4.211 4.340 0.002 0.000 0.230 347 R C 1.611 177.920 176.300 0.015 0.000 1.111 347 R CA 1.157 57.302 56.100 0.075 0.000 0.976 347 R CB -0.058 30.292 30.300 0.084 0.000 0.870 347 R HN 0.463 nan 8.270 nan 0.000 0.445 348 E N -0.256 119.934 120.200 -0.017 0.000 2.498 348 E HA 0.019 4.371 4.350 0.002 0.000 0.203 348 E C 0.557 177.088 176.600 -0.114 0.000 1.013 348 E CA -0.230 56.142 56.400 -0.046 0.000 0.927 348 E CB 0.416 30.110 29.700 -0.009 0.000 1.012 348 E HN 0.340 nan 8.360 nan 0.000 0.482 349 C N 0.923 120.104 119.300 -0.199 0.000 2.639 349 C HA 0.289 4.750 4.460 0.002 0.000 0.360 349 C C 0.638 175.535 174.990 -0.156 0.000 1.351 349 C CA -1.271 57.589 59.018 -0.264 0.000 2.408 349 C CB 0.138 27.635 27.740 -0.404 0.000 2.517 349 C HN 0.174 nan 8.230 nan 0.000 0.696 350 N N 0.732 119.359 118.700 -0.122 0.000 2.437 350 N HA 0.229 4.971 4.740 0.002 0.000 0.243 350 N C 0.975 176.436 175.510 -0.082 0.000 1.041 350 N CA -0.187 52.813 53.050 -0.084 0.000 0.940 350 N CB 0.146 38.609 38.487 -0.039 0.000 1.133 350 N HN 0.703 nan 8.380 nan 0.000 0.506 351 R N 1.652 122.063 120.500 -0.148 0.000 2.293 351 R HA -0.046 4.296 4.340 0.002 0.000 0.219 351 R C 0.894 177.156 176.300 -0.063 0.000 1.091 351 R CA 0.732 56.730 56.100 -0.171 0.000 1.004 351 R CB 0.219 30.255 30.300 -0.440 0.000 0.865 351 R HN 0.619 nan 8.270 nan 0.000 0.469 352 Q N 0.377 120.148 119.800 -0.048 0.000 2.245 352 Q HA -0.121 4.221 4.340 0.002 0.000 0.201 352 Q C 1.733 177.741 176.000 0.013 0.000 0.955 352 Q CA 1.122 56.915 55.803 -0.016 0.000 0.870 352 Q CB 0.215 28.942 28.738 -0.018 0.000 0.945 352 Q HN 0.517 nan 8.270 nan 0.000 0.461 353 E N 0.093 120.307 120.200 0.024 0.000 2.057 353 E HA -0.034 4.318 4.350 0.002 0.000 0.190 353 E C 0.126 176.753 176.600 0.045 0.000 0.969 353 E CA 0.368 56.807 56.400 0.065 0.000 0.812 353 E CB 0.568 30.329 29.700 0.102 0.000 0.777 353 E HN -0.025 nan 8.360 nan 0.000 0.455 354 V N 4.561 124.499 119.914 0.040 0.000 2.071 354 V HA 0.039 4.160 4.120 0.002 0.000 0.254 354 V C -0.104 176.057 176.094 0.111 0.000 1.456 354 V CA -0.367 61.943 62.300 0.018 0.000 1.383 354 V CB -1.061 30.826 31.823 0.107 0.000 1.433 354 V HN 0.310 nan 8.190 nan 0.000 0.499 355 N N 3.177 121.910 118.700 0.055 0.000 2.593 355 N HA 0.463 5.204 4.740 0.002 0.000 0.304 355 N C 1.447 177.007 175.510 0.084 0.000 1.296 355 N CA -0.097 53.008 53.050 0.093 0.000 0.950 355 N CB 0.502 39.021 38.487 0.053 0.000 1.127 355 N HN 0.161 nan 8.380 nan 0.000 0.587 356 A N -0.247 122.622 122.820 0.081 0.000 1.903 356 A HA -0.173 4.148 4.320 0.002 0.000 0.219 356 A C 2.154 179.791 177.584 0.089 0.000 1.191 356 A CA 2.478 54.557 52.037 0.070 0.000 0.638 356 A CB -1.285 17.752 19.000 0.061 0.000 0.823 356 A HN 0.515 nan 8.150 nan 0.000 0.451 357 V N -0.413 119.561 119.914 0.101 0.000 2.626 357 V HA -0.147 3.974 4.120 0.002 0.000 0.252 357 V C 2.355 178.578 176.094 0.215 0.000 1.067 357 V CA 2.117 64.522 62.300 0.176 0.000 1.081 357 V CB -0.249 31.657 31.823 0.138 0.000 0.686 357 V HN 0.332 nan 8.190 nan 0.000 0.468 358 V N 0.080 120.052 119.914 0.098 0.000 2.379 358 V HA -0.201 3.920 4.120 0.002 0.000 0.245 358 V C 2.382 178.499 176.094 0.039 0.000 1.044 358 V CA 2.111 64.436 62.300 0.042 0.000 1.036 358 V CB -0.493 31.210 31.823 -0.200 0.000 0.664 358 V HN 0.488 nan 8.190 nan 0.000 0.453 359 L N -0.796 120.426 121.223 -0.001 0.000 2.083 359 L HA -0.196 4.146 4.340 0.002 0.000 0.209 359 L C 2.468 179.330 176.870 -0.013 0.000 1.083 359 L CA 1.259 56.062 54.840 -0.061 0.000 0.752 359 L CB -0.596 41.391 42.059 -0.121 0.000 0.899 359 L HN 0.335 nan 8.230 nan 0.000 0.433 360 L N -1.016 120.268 121.223 0.101 0.000 2.056 360 L HA -0.247 4.094 4.340 0.002 0.000 0.207 360 L C 2.491 179.408 176.870 0.078 0.000 1.078 360 L CA 1.622 56.581 54.840 0.199 0.000 0.749 360 L CB -0.698 41.565 42.059 0.341 0.000 0.901 360 L HN 0.162 nan 8.230 nan 0.000 0.433 361 Y N -0.291 119.906 120.300 -0.172 0.000 2.181 361 Y HA -0.270 4.281 4.550 0.002 0.000 0.288 361 Y C 2.336 178.039 175.900 -0.329 0.000 1.146 361 Y CA 2.004 59.778 58.100 -0.543 0.000 1.164 361 Y CB -0.366 37.859 38.460 -0.393 0.000 0.982 361 Y HN 0.208 nan 8.280 nan 0.000 0.515 362 M N -0.588 118.849 119.600 -0.272 0.000 2.132 362 M HA -0.149 4.332 4.480 0.002 0.000 0.263 362 M C 2.464 178.581 176.300 -0.305 0.000 1.065 362 M CA 1.656 56.756 55.300 -0.335 0.000 1.122 362 M CB -0.586 31.892 32.600 -0.203 0.000 1.365 362 M HN 0.352 nan 8.290 nan 0.000 0.411 363 A N 0.044 122.678 122.820 -0.310 0.000 1.933 363 A HA -0.129 4.192 4.320 0.002 0.000 0.218 363 A C 2.195 179.524 177.584 -0.425 0.000 1.175 363 A CA 2.113 53.870 52.037 -0.466 0.000 0.628 363 A CB -1.101 17.393 19.000 -0.843 0.000 0.814 363 A HN 0.455 nan 8.150 nan 0.000 0.444 364 T N 0.165 114.541 114.554 -0.296 0.000 2.746 364 T HA -0.177 4.175 4.350 0.002 0.000 0.267 364 T C 2.047 176.730 174.700 -0.029 0.000 1.039 364 T CA 1.751 63.822 62.100 -0.048 0.000 1.142 364 T CB -0.258 68.598 68.868 -0.019 0.000 0.866 364 T HN 0.643 nan 8.240 nan 0.000 0.444 365 Q N 0.211 119.885 119.800 -0.211 0.000 2.079 365 Q HA 0.024 4.366 4.340 0.002 0.000 0.200 365 Q C 2.373 178.288 176.000 -0.142 0.000 0.974 365 Q CA 1.160 56.843 55.803 -0.200 0.000 0.840 365 Q CB -0.338 28.183 28.738 -0.362 0.000 0.898 365 Q HN 0.512 nan 8.270 nan 0.000 0.430 366 I N 0.886 121.377 120.570 -0.132 0.000 2.252 366 I HA -0.264 3.907 4.170 0.002 0.000 0.245 366 I C 2.583 178.636 176.117 -0.106 0.000 1.102 366 I CA 1.300 62.556 61.300 -0.072 0.000 1.385 366 I CB -0.399 37.624 38.000 0.038 0.000 1.064 366 I HN 0.225 nan 8.210 nan 0.000 0.414 367 S N -0.585 115.072 115.700 -0.071 0.000 2.399 367 S HA -0.192 4.280 4.470 0.002 0.000 0.231 367 S C 2.118 176.555 174.600 -0.271 0.000 1.022 367 S CA 1.443 59.516 58.200 -0.211 0.000 0.983 367 S CB -0.512 62.685 63.200 -0.005 0.000 0.803 367 S HN 0.414 nan 8.310 nan 0.000 0.480 368 S N 1.908 117.419 115.700 -0.315 0.000 2.368 368 S HA 0.054 4.526 4.470 0.002 0.000 0.224 368 S C 2.158 176.475 174.600 -0.472 0.000 1.029 368 S CA 1.141 58.998 58.200 -0.570 0.000 0.988 368 S CB -0.927 62.086 63.200 -0.313 0.000 0.838 368 S HN 0.780 nan 8.310 nan 0.000 0.462 369 A N 1.976 124.523 122.820 -0.456 0.000 1.877 369 A HA -0.049 4.273 4.320 0.002 0.000 0.216 369 A C 2.250 179.563 177.584 -0.451 0.000 1.186 369 A CA 1.771 53.441 52.037 -0.612 0.000 0.620 369 A CB -0.623 18.171 19.000 -0.343 0.000 0.822 369 A HN 0.545 nan 8.150 nan 0.000 0.443 370 M N -0.568 118.719 119.600 -0.522 0.000 2.175 370 M HA -0.109 4.372 4.480 0.002 0.000 0.264 370 M C 1.971 177.944 176.300 -0.544 0.000 1.063 370 M CA 1.658 56.480 55.300 -0.796 0.000 1.119 370 M CB -1.413 30.121 32.600 -1.778 0.000 1.377 370 M HN 0.712 nan 8.290 nan 0.000 0.415 371 E N -0.544 119.462 120.200 -0.323 0.000 2.110 371 E HA -0.247 4.104 4.350 0.002 0.000 0.193 371 E C 2.061 178.640 176.600 -0.034 0.000 0.988 371 E CA 1.118 57.481 56.400 -0.062 0.000 0.804 371 E CB -0.188 29.490 29.700 -0.038 0.000 0.745 371 E HN 0.490 nan 8.360 nan 0.000 0.458 372 Y N 1.188 121.344 120.300 -0.240 0.000 2.145 372 Y HA -0.188 4.364 4.550 0.003 0.000 0.286 372 Y C 1.936 177.804 175.900 -0.053 0.000 1.145 372 Y CA 1.700 59.706 58.100 -0.158 0.000 1.148 372 Y CB -0.205 38.043 38.460 -0.352 0.000 0.981 372 Y HN 0.023 nan 8.280 nan 0.000 0.507 373 L N 0.094 121.300 121.223 -0.028 0.000 2.046 373 L HA -0.222 4.119 4.340 0.002 0.000 0.208 373 L C 2.527 179.406 176.870 0.015 0.000 1.077 373 L CA 1.949 56.814 54.840 0.043 0.000 0.747 373 L CB -0.691 41.402 42.059 0.055 0.000 0.896 373 L HN 0.317 nan 8.230 nan 0.000 0.432 374 E N 0.795 120.999 120.200 0.008 0.000 2.085 374 E HA -0.240 4.111 4.350 0.002 0.000 0.194 374 E C 2.050 178.637 176.600 -0.022 0.000 0.994 374 E CA 1.296 57.732 56.400 0.060 0.000 0.801 374 E CB 0.159 29.958 29.700 0.165 0.000 0.743 374 E HN 0.417 nan 8.360 nan 0.000 0.453 375 K N -0.266 120.091 120.400 -0.073 0.000 2.296 375 K HA -0.007 4.315 4.320 0.002 0.000 0.200 375 K C 1.299 177.786 176.600 -0.189 0.000 1.048 375 K CA 0.561 56.784 56.287 -0.108 0.000 0.966 375 K CB 0.272 32.715 32.500 -0.094 0.000 0.754 375 K HN -0.075 nan 8.250 nan 0.000 0.466 376 K N 0.921 121.163 120.400 -0.264 0.000 2.437 376 K HA 0.108 4.429 4.320 0.002 0.000 0.205 376 K C -0.402 175.813 176.600 -0.643 0.000 1.026 376 K CA -0.017 56.057 56.287 -0.354 0.000 1.153 376 K CB 0.354 32.696 32.500 -0.262 0.000 0.863 376 K HN 0.121 nan 8.250 nan 0.000 0.502 377 N N 0.680 119.124 118.700 -0.427 0.000 2.738 377 N HA -0.192 4.550 4.740 0.002 0.000 0.249 377 N C -0.982 174.168 175.510 -0.599 0.000 1.047 377 N CA 1.027 53.810 53.050 -0.446 0.000 0.707 377 N CB -1.660 36.566 38.487 -0.435 0.000 0.937 377 N HN 0.184 nan 8.380 nan 0.000 0.545 378 F N -0.209 119.713 119.950 -0.048 0.000 2.588 378 F HA 0.726 5.255 4.527 0.004 0.000 0.314 378 F C 0.629 176.438 175.800 0.015 0.000 1.069 378 F CA -1.363 56.615 58.000 -0.037 0.000 0.931 378 F CB 1.396 40.356 39.000 -0.067 0.000 1.260 378 F HN -0.046 nan 8.300 nan 0.000 0.465 379 I N -1.362 119.361 120.570 0.254 0.000 2.934 379 I HA 0.522 4.693 4.170 0.002 0.000 0.306 379 I C -1.257 174.966 176.117 0.177 0.000 1.110 379 I CA -0.619 60.817 61.300 0.227 0.000 1.019 379 I CB 1.902 40.058 38.000 0.261 0.000 1.227 379 I HN 0.544 nan 8.210 nan 0.000 0.434 380 H N 3.833 122.974 119.070 0.118 0.000 2.476 380 H HA 0.494 5.052 4.556 0.002 0.000 0.328 380 H C 0.198 175.586 175.328 0.101 0.000 1.073 380 H CA -0.394 55.696 56.048 0.070 0.000 1.229 380 H CB 1.879 31.671 29.762 0.050 0.000 1.432 380 H HN 0.710 nan 8.280 nan 0.000 0.477 381 R N 2.073 122.618 120.500 0.074 0.000 2.237 381 R HA -0.070 4.272 4.340 0.002 0.000 0.219 381 R C -0.260 176.186 176.300 0.245 0.000 1.080 381 R CA 0.932 57.099 56.100 0.113 0.000 0.995 381 R CB 0.376 30.657 30.300 -0.033 0.000 0.875 381 R HN 0.412 nan 8.270 nan 0.000 0.462 382 D N 0.130 120.819 120.400 0.482 0.000 2.823 382 D HA 0.055 4.696 4.640 0.002 0.000 0.255 382 D C -1.584 174.782 176.300 0.109 0.000 1.257 382 D CA -0.454 53.714 54.000 0.280 0.000 0.803 382 D CB 0.323 41.227 40.800 0.174 0.000 1.384 382 D HN -0.139 nan 8.370 nan 0.000 0.541 383 L N 2.159 123.422 121.223 0.066 0.000 2.369 383 L HA 0.726 5.068 4.340 0.002 0.000 0.279 383 L C -0.581 176.303 176.870 0.024 0.000 1.108 383 L CA 0.336 55.113 54.840 -0.105 0.000 0.852 383 L CB 0.227 42.332 42.059 0.077 0.000 1.169 383 L HN 0.388 nan 8.230 nan 0.000 0.452 384 A N 3.926 126.704 122.820 -0.070 0.000 2.586 384 A HA 0.676 4.998 4.320 0.002 0.000 0.291 384 A C 0.522 178.104 177.584 -0.003 0.000 1.062 384 A CA -0.166 51.845 52.037 -0.044 0.000 0.666 384 A CB 0.233 18.895 19.000 -0.563 0.000 1.281 384 A HN 1.000 nan 8.150 nan 0.000 0.421 385 A N 0.592 123.474 122.820 0.103 0.000 1.978 385 A HA -0.173 4.148 4.320 0.002 0.000 0.220 385 A C 1.943 179.562 177.584 0.059 0.000 1.170 385 A CA 2.149 54.237 52.037 0.085 0.000 0.636 385 A CB -0.698 18.391 19.000 0.148 0.000 0.810 385 A HN 1.098 nan 8.150 nan 0.000 0.448 386 R N -0.772 119.743 120.500 0.026 0.000 2.152 386 R HA -0.050 4.292 4.340 0.002 0.000 0.232 386 R C 0.377 176.759 176.300 0.137 0.000 1.117 386 R CA 1.536 57.668 56.100 0.053 0.000 0.981 386 R CB -0.474 29.793 30.300 -0.056 0.000 0.870 386 R HN 0.358 nan 8.270 nan 0.000 0.451 387 N N 0.112 118.851 118.700 0.064 0.000 2.251 387 N HA 0.125 4.866 4.740 0.002 0.000 0.217 387 N C -0.947 174.569 175.510 0.011 0.000 1.124 387 N CA -0.075 53.033 53.050 0.096 0.000 0.843 387 N CB 0.650 39.181 38.487 0.074 0.000 1.024 387 N HN 0.147 nan 8.380 nan 0.000 0.501 388 C N 1.177 120.474 119.300 -0.005 0.000 2.382 388 C HA 0.569 5.031 4.460 0.002 0.000 0.327 388 C C 0.378 175.333 174.990 -0.059 0.000 1.250 388 C CA -0.932 58.056 59.018 -0.049 0.000 1.707 388 C CB 0.662 28.368 27.740 -0.057 0.000 2.272 388 C HN 0.197 nan 8.230 nan 0.000 0.506 389 L N 2.878 124.040 121.223 -0.102 0.000 2.331 389 L HA 0.783 5.124 4.340 0.002 0.000 0.275 389 L C -0.479 176.296 176.870 -0.157 0.000 1.022 389 L CA -0.561 54.199 54.840 -0.134 0.000 0.812 389 L CB 1.411 43.365 42.059 -0.175 0.000 1.257 389 L HN 0.343 nan 8.230 nan 0.000 0.435 390 V N 0.900 120.711 119.914 -0.172 0.000 2.555 390 V HA 0.760 4.881 4.120 0.002 0.000 0.302 390 V C 0.414 176.442 176.094 -0.110 0.000 1.038 390 V CA -0.403 61.753 62.300 -0.240 0.000 0.887 390 V CB 1.518 33.028 31.823 -0.522 0.000 0.991 390 V HN 0.910 nan 8.190 nan 0.000 0.434 391 G N 2.335 111.075 108.800 -0.100 0.000 3.016 391 G HA2 0.657 4.619 3.960 0.002 0.000 0.270 391 G HA3 0.657 4.619 3.960 0.002 0.000 0.270 391 G C -0.820 174.107 174.900 0.045 0.000 1.352 391 G CA -0.640 44.486 45.100 0.043 0.000 1.060 391 G HN 0.604 nan 8.290 nan 0.000 0.538 392 E N 0.639 120.917 120.200 0.131 0.000 2.418 392 E HA 0.156 4.507 4.350 0.002 0.000 0.261 392 E C 0.207 176.750 176.600 -0.095 0.000 1.070 392 E CA 0.218 56.653 56.400 0.057 0.000 0.931 392 E CB 0.215 29.985 29.700 0.117 0.000 0.954 392 E HN 0.426 nan 8.360 nan 0.000 0.439 393 N N 2.957 121.522 118.700 -0.226 0.000 2.754 393 N HA -0.221 4.521 4.740 0.002 0.000 0.248 393 N C -0.871 174.547 175.510 -0.152 0.000 1.093 393 N CA 1.038 53.939 53.050 -0.249 0.000 0.699 393 N CB -1.369 37.092 38.487 -0.043 0.000 1.016 393 N HN 0.647 nan 8.380 nan 0.000 0.552 394 H N -3.745 115.312 119.070 -0.022 0.000 2.820 394 H HA -0.206 4.352 4.556 0.002 0.000 0.295 394 H C 0.529 175.801 175.328 -0.093 0.000 1.187 394 H CA 1.038 57.062 56.048 -0.041 0.000 1.144 394 H CB -1.663 28.198 29.762 0.166 0.000 1.354 394 H HN 0.460 nan 8.280 nan 0.000 0.395 395 L N 0.809 121.999 121.223 -0.055 0.000 2.367 395 L HA 0.398 4.739 4.340 0.002 0.000 0.275 395 L C -0.029 176.729 176.870 -0.186 0.000 1.129 395 L CA -0.110 54.664 54.840 -0.110 0.000 0.839 395 L CB 1.040 43.064 42.059 -0.060 0.000 1.133 395 L HN 0.049 nan 8.230 nan 0.000 0.453 396 V N 5.503 125.280 119.914 -0.228 0.000 2.540 396 V HA 0.563 4.684 4.120 0.002 0.000 0.302 396 V C -0.320 175.676 176.094 -0.164 0.000 1.035 396 V CA -0.857 61.318 62.300 -0.208 0.000 0.873 396 V CB 1.771 33.455 31.823 -0.230 0.000 0.992 396 V HN 0.743 nan 8.190 nan 0.000 0.428 397 K N 3.025 123.344 120.400 -0.135 0.000 2.427 397 K HA 0.661 4.982 4.320 0.002 0.000 0.252 397 K C -1.284 175.258 176.600 -0.096 0.000 0.931 397 K CA -0.824 55.400 56.287 -0.105 0.000 0.793 397 K CB 2.813 35.258 32.500 -0.091 0.000 1.211 397 K HN 0.406 nan 8.250 nan 0.000 0.426 398 V N 2.275 122.137 119.914 -0.086 0.000 2.555 398 V HA 0.174 4.296 4.120 0.002 0.000 0.286 398 V C 0.449 176.530 176.094 -0.022 0.000 1.044 398 V CA -0.541 61.717 62.300 -0.071 0.000 1.026 398 V CB 1.103 32.873 31.823 -0.088 0.000 0.981 398 V HN 0.906 nan 8.190 nan 0.000 0.480 399 A N 3.538 126.370 122.820 0.019 0.000 2.477 399 A HA 0.411 4.733 4.320 0.002 0.000 0.246 399 A C 0.445 178.126 177.584 0.161 0.000 1.078 399 A CA -0.218 51.856 52.037 0.062 0.000 0.770 399 A CB -0.020 19.029 19.000 0.082 0.000 1.011 399 A HN 1.008 nan 8.150 nan 0.000 0.494 400 D N 0.987 121.422 120.400 0.057 0.000 2.538 400 D HA 0.074 4.716 4.640 0.002 0.000 0.231 400 D C 0.375 176.610 176.300 -0.107 0.000 1.229 400 D CA -0.251 53.728 54.000 -0.035 0.000 0.828 400 D CB -0.257 40.478 40.800 -0.108 0.000 1.035 400 D HN 0.370 nan 8.370 nan 0.000 0.495 401 F N 1.942 121.799 119.950 -0.155 0.000 2.259 401 F HA 0.236 4.765 4.527 0.003 0.000 0.298 401 F C 1.972 177.635 175.800 -0.229 0.000 1.088 401 F CA 0.850 58.741 58.000 -0.183 0.000 1.358 401 F CB 0.073 39.011 39.000 -0.104 0.000 1.040 401 F HN 0.109 nan 8.300 nan 0.000 0.505 402 G N 1.616 110.223 108.800 -0.320 0.000 3.332 402 G HA2 0.179 4.141 3.960 0.002 0.000 0.242 402 G HA3 0.179 4.141 3.960 0.002 0.000 0.242 402 G C 0.196 174.717 174.900 -0.631 0.000 1.276 402 G CA -0.326 44.475 45.100 -0.498 0.000 0.988 402 G HN 0.170 nan 8.290 nan 0.000 0.517 403 L N 0.781 121.684 121.223 -0.533 0.000 2.350 403 L HA 0.446 4.788 4.340 0.002 0.000 0.275 403 L C 0.065 176.777 176.870 -0.262 0.000 1.099 403 L CA -0.245 54.370 54.840 -0.376 0.000 0.808 403 L CB 1.612 43.426 42.059 -0.408 0.000 1.149 403 L HN -0.023 nan 8.230 nan 0.000 0.442 404 S N 1.810 117.448 115.700 -0.103 0.000 2.542 404 S HA 0.521 4.992 4.470 0.002 0.000 0.293 404 S C -0.569 174.085 174.600 0.090 0.000 1.089 404 S CA -0.863 57.289 58.200 -0.080 0.000 0.961 404 S CB 1.996 65.101 63.200 -0.159 0.000 1.062 404 S HN 0.466 nan 8.310 nan 0.000 0.483 405 R N 1.344 121.872 120.500 0.047 0.000 2.234 405 R HA 0.545 4.886 4.340 0.002 0.000 0.324 405 R C -1.231 175.047 176.300 -0.035 0.000 1.054 405 R CA -0.476 55.648 56.100 0.039 0.000 0.912 405 R CB 0.512 30.807 30.300 -0.008 0.000 1.030 405 R HN 0.358 nan 8.270 nan 0.000 0.455 406 L N 3.645 124.843 121.223 -0.042 0.000 2.614 406 L HA 0.280 4.622 4.340 0.002 0.000 0.264 406 L C -1.016 175.831 176.870 -0.040 0.000 0.940 406 L CA -0.579 54.267 54.840 0.009 0.000 0.903 406 L CB 1.850 43.995 42.059 0.143 0.000 1.306 406 L HN 0.477 nan 8.230 nan 0.000 0.410 407 M N 2.949 122.521 119.600 -0.045 0.000 2.260 407 M HA 0.114 4.595 4.480 0.002 0.000 0.348 407 M C 0.424 176.707 176.300 -0.028 0.000 1.342 407 M CA 0.587 55.849 55.300 -0.063 0.000 1.040 407 M CB -0.435 32.137 32.600 -0.047 0.000 1.810 407 M HN 0.667 nan 8.290 nan 0.000 0.453 408 T N 3.390 117.917 114.554 -0.044 0.000 2.831 408 T HA 0.332 4.684 4.350 0.002 0.000 0.291 408 T C 1.296 175.997 174.700 0.002 0.000 0.981 408 T CA 1.205 63.300 62.100 -0.009 0.000 1.174 408 T CB 0.219 69.076 68.868 -0.018 0.000 0.929 408 T HN 0.926 nan 8.240 nan 0.000 0.532 409 G N 3.569 112.380 108.800 0.019 0.000 2.259 409 G HA2 -0.179 3.783 3.960 0.002 0.000 0.217 409 G HA3 -0.179 3.783 3.960 0.002 0.000 0.217 409 G C -0.117 174.791 174.900 0.013 0.000 1.001 409 G CA -0.400 44.707 45.100 0.011 0.000 0.627 409 G HN 0.634 nan 8.290 nan 0.000 0.501 410 D N 0.988 121.402 120.400 0.023 0.000 2.348 410 D HA 0.645 5.287 4.640 0.002 0.000 0.249 410 D C 0.335 176.665 176.300 0.051 0.000 1.110 410 D CA 0.525 54.544 54.000 0.032 0.000 0.967 410 D CB 1.227 42.048 40.800 0.036 0.000 1.139 410 D HN 0.110 nan 8.370 nan 0.000 0.466 411 T N 0.442 115.025 114.554 0.049 0.000 2.887 411 T HA 0.511 4.863 4.350 0.002 0.000 0.288 411 T C -0.773 173.999 174.700 0.120 0.000 1.021 411 T CA -0.651 61.471 62.100 0.037 0.000 1.000 411 T CB 0.831 69.687 68.868 -0.020 0.000 1.034 411 T HN 0.307 nan 8.240 nan 0.000 0.467 412 Y N -0.916 119.441 120.300 0.095 0.000 2.570 412 Y HA 0.820 5.371 4.550 0.002 0.000 0.345 412 Y C -0.617 175.371 175.900 0.147 0.000 1.014 412 Y CA -1.195 56.959 58.100 0.090 0.000 1.063 412 Y CB 0.869 39.367 38.460 0.063 0.000 1.272 412 Y HN 0.443 nan 8.280 nan 0.000 0.477 413 T N 2.860 117.643 114.554 0.381 0.000 2.770 413 T HA 0.736 5.088 4.350 0.002 0.000 0.283 413 T C -0.056 174.880 174.700 0.393 0.000 0.988 413 T CA -0.426 61.853 62.100 0.299 0.000 0.957 413 T CB 0.828 69.803 68.868 0.179 0.000 0.930 413 T HN 0.983 nan 8.240 nan 0.000 0.443 414 A N 5.046 128.122 122.820 0.426 0.000 2.332 414 A HA 0.662 4.984 4.320 0.002 0.000 0.258 414 A C -2.239 175.471 177.584 0.210 0.000 1.087 414 A CA -1.379 50.863 52.037 0.341 0.000 0.802 414 A CB -0.393 18.830 19.000 0.371 0.000 1.042 414 A HN 0.521 nan 8.150 nan 0.000 0.489 415 P HA 0.307 nan 4.420 nan 0.000 0.269 415 P C -0.273 177.068 177.300 0.070 0.000 1.215 415 P CA 0.188 63.334 63.100 0.077 0.000 0.780 415 P CB 0.499 32.222 31.700 0.038 0.000 0.898 416 A N 1.912 124.760 122.820 0.046 0.000 2.462 416 A HA 0.464 4.786 4.320 0.002 0.000 0.243 416 A C 1.473 179.053 177.584 -0.007 0.000 1.076 416 A CA 0.600 52.652 52.037 0.025 0.000 0.773 416 A CB -1.155 17.855 19.000 0.018 0.000 1.010 416 A HN 0.863 nan 8.150 nan 0.000 0.493 417 G N 0.203 108.980 108.800 -0.039 0.000 2.199 417 G HA2 0.128 4.089 3.960 0.002 0.000 0.254 417 G HA3 0.128 4.089 3.960 0.002 0.000 0.254 417 G C 0.654 175.490 174.900 -0.107 0.000 0.982 417 G CA 0.461 45.519 45.100 -0.070 0.000 0.632 417 G HN 2.242 nan 8.290 nan 0.000 0.529 418 A N 0.287 123.050 122.820 -0.097 0.000 2.520 418 A HA 0.529 4.850 4.320 0.002 0.000 0.245 418 A C 0.544 177.917 177.584 -0.353 0.000 1.072 418 A CA 0.784 52.748 52.037 -0.122 0.000 0.761 418 A CB 0.209 19.214 19.000 0.008 0.000 1.004 418 A HN 0.450 nan 8.150 nan 0.000 0.499 419 K N 2.222 122.448 120.400 -0.290 0.000 2.339 419 K HA 0.519 4.840 4.320 0.002 0.000 0.264 419 K C -1.236 175.222 176.600 -0.237 0.000 0.986 419 K CA -0.137 55.919 56.287 -0.386 0.000 0.866 419 K CB 1.158 33.547 32.500 -0.184 0.000 1.103 419 K HN 0.616 nan 8.250 nan 0.000 0.441 420 F N 0.839 120.846 119.950 0.095 0.000 2.575 420 F HA 0.546 5.074 4.527 0.003 0.000 0.330 420 F C -2.326 173.556 175.800 0.135 0.000 1.056 420 F CA -3.785 54.292 58.000 0.128 0.000 0.964 420 F CB -0.353 38.784 39.000 0.229 0.000 1.258 420 F HN 0.285 nan 8.300 nan 0.000 0.484 421 P HA 0.073 nan 4.420 nan 0.000 0.266 421 P C 1.099 178.706 177.300 0.511 0.000 1.419 421 P CA 0.011 63.346 63.100 0.390 0.000 1.112 421 P CB 0.310 32.149 31.700 0.231 0.000 1.438 422 I N 2.986 123.813 120.570 0.428 0.000 2.121 422 I HA -0.289 3.882 4.170 0.002 0.000 0.243 422 I C 1.904 178.142 176.117 0.201 0.000 1.047 422 I CA 1.898 63.380 61.300 0.303 0.000 1.308 422 I CB -1.163 36.950 38.000 0.189 0.000 1.015 422 I HN 0.366 nan 8.210 nan 0.000 0.410 423 K N -1.183 119.364 120.400 0.245 0.000 2.504 423 K HA -0.134 4.188 4.320 0.002 0.000 0.195 423 K C 1.620 178.232 176.600 0.020 0.000 1.036 423 K CA 0.673 56.972 56.287 0.020 0.000 0.984 423 K CB 0.013 32.439 32.500 -0.123 0.000 0.788 423 K HN 0.490 nan 8.250 nan 0.000 0.488 424 W N 0.931 122.361 121.300 0.217 0.000 3.008 424 W HA 0.127 4.788 4.660 0.002 0.000 0.355 424 W C -0.117 176.556 176.519 0.256 0.000 1.095 424 W CA -0.247 57.270 57.345 0.287 0.000 1.738 424 W CB 0.658 30.266 29.460 0.247 0.000 1.091 424 W HN -0.210 nan 8.180 nan 0.000 0.574 425 T N 1.672 116.376 114.554 0.250 0.000 2.806 425 T HA 0.486 4.838 4.350 0.002 0.000 0.290 425 T C 0.460 174.809 174.700 -0.584 0.000 0.966 425 T CA -0.220 61.806 62.100 -0.125 0.000 1.060 425 T CB 1.933 70.619 68.868 -0.304 0.000 0.927 425 T HN -0.015 nan 8.240 nan 0.000 0.485 426 A N 5.202 127.524 122.820 -0.830 0.000 2.425 426 A HA 0.391 4.713 4.320 0.002 0.000 0.242 426 A C -1.174 175.732 177.584 -1.130 0.000 1.077 426 A CA -1.226 49.963 52.037 -1.413 0.000 0.781 426 A CB -0.168 18.335 19.000 -0.829 0.000 1.020 426 A HN 0.523 nan 8.150 nan 0.000 0.494 427 P HA -0.235 nan 4.420 nan 0.000 0.215 427 P C 1.372 178.307 177.300 -0.607 0.000 1.157 427 P CA 1.789 64.383 63.100 -0.843 0.000 0.874 427 P CB 0.038 30.835 31.700 -1.506 0.000 0.790 428 E N -0.330 119.491 120.200 -0.631 0.000 2.204 428 E HA -0.130 4.222 4.350 0.002 0.000 0.195 428 E C 1.547 177.875 176.600 -0.454 0.000 0.990 428 E CA 1.558 57.748 56.400 -0.351 0.000 0.821 428 E CB -1.105 28.406 29.700 -0.315 0.000 0.750 428 E HN 0.209 nan 8.360 nan 0.000 0.477 429 S N 1.268 116.502 115.700 -0.778 0.000 2.362 429 S HA 0.072 4.544 4.470 0.002 0.000 0.221 429 S C 2.196 176.361 174.600 -0.724 0.000 1.032 429 S CA 0.597 58.145 58.200 -1.086 0.000 0.973 429 S CB -0.252 61.845 63.200 -1.838 0.000 0.849 429 S HN 0.167 nan 8.310 nan 0.000 0.465 430 L N 1.161 121.990 121.223 -0.656 0.000 2.042 430 L HA -0.137 4.204 4.340 0.002 0.000 0.210 430 L C 2.712 179.310 176.870 -0.453 0.000 1.076 430 L CA 1.397 56.013 54.840 -0.374 0.000 0.749 430 L CB -0.576 41.307 42.059 -0.294 0.000 0.893 430 L HN 0.354 nan 8.230 nan 0.000 0.432 431 A N -1.291 121.104 122.820 -0.710 0.000 1.911 431 A HA -0.062 4.260 4.320 0.002 0.000 0.212 431 A C 1.396 178.408 177.584 -0.953 0.000 1.189 431 A CA 0.866 52.286 52.037 -1.029 0.000 0.639 431 A CB -0.233 17.951 19.000 -1.360 0.000 0.839 431 A HN 0.468 nan 8.150 nan 0.000 0.449 432 Y N -1.803 118.387 120.300 -0.182 0.000 2.588 432 Y HA 0.266 4.817 4.550 0.003 0.000 0.247 432 Y C 0.530 176.393 175.900 -0.061 0.000 1.157 432 Y CA -0.392 57.646 58.100 -0.104 0.000 1.215 432 Y CB 0.139 38.539 38.460 -0.099 0.000 1.245 432 Y HN 0.312 nan 8.280 nan 0.000 0.534 433 N N 0.417 119.125 118.700 0.014 0.000 2.714 433 N HA -0.179 4.562 4.740 0.002 0.000 0.250 433 N C -0.950 174.628 175.510 0.114 0.000 1.117 433 N CA 0.710 53.863 53.050 0.172 0.000 0.719 433 N CB -0.598 38.060 38.487 0.285 0.000 1.081 433 N HN 0.140 nan 8.380 nan 0.000 0.557 434 K N 0.163 120.469 120.400 -0.157 0.000 2.172 434 K HA 0.476 4.798 4.320 0.002 0.000 0.276 434 K C -0.208 176.071 176.600 -0.535 0.000 1.013 434 K CA -0.023 56.154 56.287 -0.184 0.000 0.913 434 K CB 0.644 33.064 32.500 -0.134 0.000 1.055 434 K HN 0.028 nan 8.250 nan 0.000 0.461 435 F N -0.180 119.476 119.950 -0.491 0.000 2.578 435 F HA 0.330 4.858 4.527 0.002 0.000 0.311 435 F C 0.491 176.041 175.800 -0.416 0.000 1.094 435 F CA -0.556 57.121 58.000 -0.537 0.000 0.923 435 F CB 2.176 40.680 39.000 -0.827 0.000 1.230 435 F HN 0.588 nan 8.300 nan 0.000 0.450 436 S N 1.481 117.169 115.700 -0.020 0.000 2.688 436 S HA 0.459 4.931 4.470 0.002 0.000 0.275 436 S C 0.151 174.820 174.600 0.115 0.000 1.175 436 S CA -0.680 57.544 58.200 0.041 0.000 0.818 436 S CB 1.055 64.255 63.200 -0.000 0.000 1.157 436 S HN 0.568 nan 8.310 nan 0.000 0.482 437 I N 1.400 122.047 120.570 0.128 0.000 2.423 437 I HA -0.003 4.168 4.170 0.002 0.000 0.254 437 I C 1.887 178.098 176.117 0.155 0.000 1.151 437 I CA 1.620 63.034 61.300 0.190 0.000 1.421 437 I CB -0.467 37.638 38.000 0.174 0.000 1.079 437 I HN 0.598 nan 8.210 nan 0.000 0.431 438 K N 0.117 120.556 120.400 0.065 0.000 2.283 438 K HA 0.045 4.367 4.320 0.002 0.000 0.202 438 K C 2.144 178.799 176.600 0.091 0.000 1.048 438 K CA 1.044 57.346 56.287 0.025 0.000 0.948 438 K CB -0.457 32.039 32.500 -0.006 0.000 0.742 438 K HN 0.334 nan 8.250 nan 0.000 0.458 439 S N 1.483 117.239 115.700 0.094 0.000 2.406 439 S HA -0.089 4.383 4.470 0.002 0.000 0.228 439 S C 1.312 176.084 174.600 0.287 0.000 1.020 439 S CA 0.976 59.238 58.200 0.103 0.000 0.965 439 S CB -0.047 63.158 63.200 0.009 0.000 0.798 439 S HN 0.261 nan 8.310 nan 0.000 0.488 440 D N 1.203 121.805 120.400 0.337 0.000 2.144 440 D HA -0.016 4.626 4.640 0.002 0.000 0.200 440 D C 1.993 178.632 176.300 0.565 0.000 0.978 440 D CA 0.565 54.853 54.000 0.480 0.000 0.833 440 D CB -0.273 40.857 40.800 0.550 0.000 0.961 440 D HN 0.167 nan 8.370 nan 0.000 0.470 441 V N 0.920 120.997 119.914 0.272 0.000 2.343 441 V HA -0.204 3.918 4.120 0.002 0.000 0.247 441 V C 2.204 178.474 176.094 0.293 0.000 1.051 441 V CA 1.295 63.590 62.300 -0.008 0.000 1.036 441 V CB -0.443 31.190 31.823 -0.316 0.000 0.654 441 V HN 0.398 nan 8.190 nan 0.000 0.451 442 W N 1.213 122.622 121.300 0.181 0.000 2.335 442 W HA -0.250 4.411 4.660 0.001 0.000 0.311 442 W C 2.498 179.266 176.519 0.415 0.000 1.213 442 W CA 2.478 60.003 57.345 0.300 0.000 1.274 442 W CB -0.583 28.986 29.460 0.181 0.000 1.148 442 W HN 0.296 nan 8.180 nan 0.000 0.498 443 A N 0.195 123.444 122.820 0.714 0.000 1.940 443 A HA -0.257 4.064 4.320 0.002 0.000 0.219 443 A C 1.930 179.841 177.584 0.544 0.000 1.176 443 A CA 1.703 54.131 52.037 0.652 0.000 0.631 443 A CB -1.619 17.721 19.000 0.567 0.000 0.814 443 A HN 0.382 nan 8.150 nan 0.000 0.446 444 F N 1.224 121.400 119.950 0.377 0.000 2.161 444 F HA -0.063 4.466 4.527 0.004 0.000 0.300 444 F C 2.265 178.179 175.800 0.189 0.000 1.089 444 F CA 1.427 59.605 58.000 0.296 0.000 1.282 444 F CB -0.634 38.609 39.000 0.404 0.000 1.010 444 F HN 0.203 nan 8.300 nan 0.000 0.485 445 G N -0.219 108.667 108.800 0.143 0.000 2.418 445 G HA2 -0.210 3.752 3.960 0.002 0.000 0.217 445 G HA3 -0.210 3.752 3.960 0.002 0.000 0.217 445 G C 1.713 176.687 174.900 0.122 0.000 1.158 445 G CA 1.173 46.147 45.100 -0.210 0.000 0.771 445 G HN 0.338 nan 8.290 nan 0.000 0.545 446 V N 0.732 120.905 119.914 0.430 0.000 2.427 446 V HA -0.097 4.025 4.120 0.002 0.000 0.248 446 V C 2.632 178.884 176.094 0.263 0.000 1.051 446 V CA 1.431 63.929 62.300 0.331 0.000 1.048 446 V CB -0.394 31.464 31.823 0.057 0.000 0.666 446 V HN 0.349 nan 8.190 nan 0.000 0.456 447 L N -0.156 121.193 121.223 0.211 0.000 2.083 447 L HA -0.111 4.230 4.340 0.002 0.000 0.209 447 L C 2.155 178.988 176.870 -0.062 0.000 1.083 447 L CA 1.796 56.709 54.840 0.121 0.000 0.752 447 L CB -0.655 41.408 42.059 0.007 0.000 0.899 447 L HN 0.204 nan 8.230 nan 0.000 0.433 448 L N -2.178 118.900 121.223 -0.241 0.000 2.083 448 L HA -0.246 4.095 4.340 0.002 0.000 0.209 448 L C 2.388 179.247 176.870 -0.018 0.000 1.083 448 L CA 1.643 56.342 54.840 -0.234 0.000 0.752 448 L CB -0.665 41.235 42.059 -0.266 0.000 0.899 448 L HN 0.486 nan 8.230 nan 0.000 0.433 449 W N 1.284 122.549 121.300 -0.059 0.000 2.381 449 W HA -0.166 4.495 4.660 0.002 0.000 0.301 449 W C 2.445 178.957 176.519 -0.012 0.000 1.205 449 W CA 1.453 58.803 57.345 0.009 0.000 1.285 449 W CB 0.068 29.585 29.460 0.094 0.000 1.133 449 W HN 0.085 nan 8.180 nan 0.000 0.521 450 E N 0.066 120.440 120.200 0.290 0.000 2.077 450 E HA -0.260 4.091 4.350 0.002 0.000 0.193 450 E C 2.084 178.657 176.600 -0.044 0.000 0.989 450 E CA 1.849 58.361 56.400 0.187 0.000 0.800 450 E CB -0.513 29.363 29.700 0.293 0.000 0.746 450 E HN 0.373 nan 8.360 nan 0.000 0.452 451 I N 1.132 121.645 120.570 -0.095 0.000 2.179 451 I HA -0.247 3.925 4.170 0.002 0.000 0.242 451 I C 2.564 178.458 176.117 -0.372 0.000 1.088 451 I CA 0.960 62.131 61.300 -0.215 0.000 1.357 451 I CB -0.317 37.562 38.000 -0.201 0.000 1.051 451 I HN 0.065 nan 8.210 nan 0.000 0.409 452 A N 0.449 123.079 122.820 -0.317 0.000 2.019 452 A HA -0.187 4.134 4.320 0.002 0.000 0.219 452 A C 2.185 179.542 177.584 -0.378 0.000 1.164 452 A CA 2.162 53.995 52.037 -0.340 0.000 0.644 452 A CB -0.966 17.875 19.000 -0.265 0.000 0.805 452 A HN 0.544 nan 8.150 nan 0.000 0.449 453 T N -6.628 107.658 114.554 -0.447 0.000 3.122 453 T HA 0.251 4.603 4.350 0.002 0.000 0.250 453 T C 0.239 174.918 174.700 -0.035 0.000 1.067 453 T CA 0.130 62.024 62.100 -0.344 0.000 0.966 453 T CB -0.662 67.774 68.868 -0.719 0.000 1.002 453 T HN 0.502 nan 8.240 nan 0.000 0.542 454 Y N 1.178 121.396 120.300 -0.137 0.000 3.389 454 Y HA -0.109 4.443 4.550 0.003 0.000 0.213 454 Y C 1.385 177.272 175.900 -0.021 0.000 1.272 454 Y CA 0.851 58.912 58.100 -0.064 0.000 1.444 454 Y CB -2.003 36.416 38.460 -0.068 0.000 1.445 454 Y HN 0.726 nan 8.280 nan 0.000 0.583 455 G N -0.813 108.030 108.800 0.072 0.000 2.142 455 G HA2 -0.300 3.661 3.960 0.002 0.000 0.225 455 G HA3 -0.300 3.661 3.960 0.002 0.000 0.225 455 G C 0.206 175.202 174.900 0.159 0.000 1.015 455 G CA -0.022 45.158 45.100 0.134 0.000 0.716 455 G HN 0.406 nan 8.290 nan 0.000 0.508 456 M N 0.887 120.560 119.600 0.122 0.000 2.228 456 M HA 0.376 4.858 4.480 0.002 0.000 0.326 456 M C 0.903 177.428 176.300 0.375 0.000 1.122 456 M CA 0.036 55.451 55.300 0.192 0.000 1.161 456 M CB 0.835 33.496 32.600 0.102 0.000 1.437 456 M HN 0.158 nan 8.290 nan 0.000 0.465 457 S N 2.576 118.479 115.700 0.338 0.000 2.548 457 S HA 0.305 4.776 4.470 0.002 0.000 0.277 457 S C -2.251 172.499 174.600 0.249 0.000 1.315 457 S CA -1.124 57.261 58.200 0.309 0.000 1.050 457 S CB 0.243 63.583 63.200 0.233 0.000 0.918 457 S HN 0.361 nan 8.310 nan 0.000 0.497 458 P HA 0.122 nan 4.420 nan 0.000 0.270 458 P C -0.741 176.355 177.300 -0.341 0.000 1.223 458 P CA -0.261 62.473 63.100 -0.610 0.000 0.785 458 P CB -0.073 31.164 31.700 -0.772 0.000 0.923 459 Y N -1.164 118.794 120.300 -0.570 0.000 2.967 459 Y HA -0.181 4.370 4.550 0.002 0.000 0.208 459 Y C -1.407 174.422 175.900 -0.119 0.000 1.214 459 Y CA -0.402 57.535 58.100 -0.273 0.000 0.915 459 Y CB -2.275 36.054 38.460 -0.218 0.000 1.218 459 Y HN 0.373 nan 8.280 nan 0.000 0.472 460 P HA 0.023 nan 4.420 nan 0.000 0.260 460 P C 1.245 178.591 177.300 0.077 0.000 1.172 460 P CA 1.850 65.006 63.100 0.094 0.000 0.760 460 P CB 1.061 32.845 31.700 0.139 0.000 0.773 461 G N 3.479 112.320 108.800 0.068 0.000 2.245 461 G HA2 -0.294 3.667 3.960 0.002 0.000 0.264 461 G HA3 -0.294 3.667 3.960 0.002 0.000 0.264 461 G C 0.299 175.214 174.900 0.025 0.000 0.985 461 G CA -0.041 45.086 45.100 0.045 0.000 0.625 461 G HN 0.548 nan 8.290 nan 0.000 0.536 462 I N 2.525 123.111 120.570 0.027 0.000 2.517 462 I HA 0.144 4.315 4.170 0.002 0.000 0.285 462 I C -0.024 176.080 176.117 -0.021 0.000 1.106 462 I CA -0.579 60.713 61.300 -0.013 0.000 1.402 462 I CB 0.430 38.418 38.000 -0.019 0.000 1.399 462 I HN 0.030 nan 8.210 nan 0.000 0.535 463 D N 7.110 127.492 120.400 -0.030 0.000 2.493 463 D HA -0.004 4.638 4.640 0.002 0.000 0.240 463 D C 1.308 177.588 176.300 -0.034 0.000 1.142 463 D CA 0.154 54.141 54.000 -0.022 0.000 0.872 463 D CB 1.159 41.946 40.800 -0.022 0.000 1.173 463 D HN 0.450 nan 8.370 nan 0.000 0.467 464 L N 1.599 122.814 121.223 -0.015 0.000 2.081 464 L HA -0.238 4.104 4.340 0.002 0.000 0.212 464 L C 2.262 179.123 176.870 -0.016 0.000 1.080 464 L CA 1.095 55.927 54.840 -0.015 0.000 0.754 464 L CB -0.369 41.702 42.059 0.020 0.000 0.893 464 L HN 0.281 nan 8.230 nan 0.000 0.433 465 S N -0.945 114.749 115.700 -0.010 0.000 2.507 465 S HA -0.151 4.321 4.470 0.002 0.000 0.235 465 S C 1.614 176.213 174.600 -0.002 0.000 0.988 465 S CA 0.953 59.150 58.200 -0.004 0.000 0.944 465 S CB -0.100 63.096 63.200 -0.006 0.000 0.762 465 S HN 0.524 nan 8.310 nan 0.000 0.526 466 Q N -0.250 119.534 119.800 -0.026 0.000 2.217 466 Q HA 0.227 4.569 4.340 0.002 0.000 0.217 466 Q C 1.522 177.484 176.000 -0.064 0.000 0.844 466 Q CA -0.063 55.719 55.803 -0.035 0.000 0.957 466 Q CB 0.308 29.012 28.738 -0.057 0.000 1.127 466 Q HN 0.293 nan 8.270 nan 0.000 0.503 467 V N 0.398 120.259 119.914 -0.088 0.000 2.287 467 V HA -0.310 3.812 4.120 0.002 0.000 0.248 467 V C 1.884 177.927 176.094 -0.084 0.000 1.053 467 V CA 2.079 64.272 62.300 -0.178 0.000 1.027 467 V CB -0.573 31.086 31.823 -0.273 0.000 0.646 467 V HN 0.432 nan 8.190 nan 0.000 0.447 468 Y N 2.090 122.327 120.300 -0.104 0.000 2.128 468 Y HA -0.305 4.246 4.550 0.002 0.000 0.284 468 Y C 2.604 178.508 175.900 0.006 0.000 1.154 468 Y CA 2.302 60.373 58.100 -0.047 0.000 1.149 468 Y CB -0.395 38.031 38.460 -0.056 0.000 0.976 468 Y HN 0.556 nan 8.280 nan 0.000 0.505 469 E N 0.034 120.205 120.200 -0.048 0.000 2.160 469 E HA -0.202 4.149 4.350 0.002 0.000 0.195 469 E C 1.807 178.317 176.600 -0.150 0.000 0.991 469 E CA 2.036 58.365 56.400 -0.119 0.000 0.810 469 E CB -0.947 28.739 29.700 -0.024 0.000 0.742 469 E HN 0.593 nan 8.360 nan 0.000 0.466 470 L N -0.002 121.157 121.223 -0.106 0.000 2.072 470 L HA -0.022 4.319 4.340 0.002 0.000 0.205 470 L C 2.579 179.467 176.870 0.030 0.000 1.079 470 L CA 0.811 55.623 54.840 -0.046 0.000 0.752 470 L CB -0.346 41.670 42.059 -0.072 0.000 0.906 470 L HN 0.200 nan 8.230 nan 0.000 0.436 471 L N 0.044 121.273 121.223 0.011 0.000 2.046 471 L HA -0.219 4.123 4.340 0.002 0.000 0.208 471 L C 2.654 179.554 176.870 0.051 0.000 1.077 471 L CA 1.611 56.535 54.840 0.139 0.000 0.747 471 L CB -0.678 41.499 42.059 0.196 0.000 0.896 471 L HN 0.423 nan 8.230 nan 0.000 0.432 472 E N 0.626 120.659 120.200 -0.279 0.000 2.268 472 E HA -0.221 4.130 4.350 0.002 0.000 0.195 472 E C 1.367 177.676 176.600 -0.486 0.000 0.995 472 E CA 0.974 56.922 56.400 -0.754 0.000 0.836 472 E CB -0.192 29.029 29.700 -0.799 0.000 0.763 472 E HN 0.458 nan 8.360 nan 0.000 0.491 473 K N 0.699 120.957 120.400 -0.236 0.000 2.437 473 K HA 0.011 4.333 4.320 0.002 0.000 0.198 473 K C -0.385 176.183 176.600 -0.052 0.000 1.024 473 K CA 0.474 56.677 56.287 -0.139 0.000 1.148 473 K CB 0.242 32.693 32.500 -0.083 0.000 0.860 473 K HN 0.009 nan 8.250 nan 0.000 0.515 474 D N -0.175 120.205 120.400 -0.033 0.000 2.947 474 D HA -0.243 4.399 4.640 0.002 0.000 0.224 474 D C -1.025 175.330 176.300 0.091 0.000 1.132 474 D CA 0.478 54.504 54.000 0.044 0.000 0.801 474 D CB -1.443 39.366 40.800 0.014 0.000 1.097 474 D HN 0.362 nan 8.370 nan 0.000 0.431 475 Y N 1.027 121.344 120.300 0.029 0.000 2.304 475 Y HA 0.599 5.151 4.550 0.003 0.000 0.328 475 Y C 0.135 176.077 175.900 0.070 0.000 1.123 475 Y CA -0.018 58.107 58.100 0.042 0.000 1.218 475 Y CB 0.598 39.072 38.460 0.024 0.000 1.207 475 Y HN -0.062 nan 8.280 nan 0.000 0.495 476 R N 5.731 125.717 120.500 -0.856 0.000 2.707 476 R HA 0.329 4.670 4.340 0.002 0.000 0.272 476 R C -0.945 174.869 176.300 -0.810 0.000 1.011 476 R CA -1.123 54.620 56.100 -0.595 0.000 0.893 476 R CB 1.864 32.070 30.300 -0.157 0.000 1.233 476 R HN 0.870 nan 8.270 nan 0.000 0.464 477 M N 2.507 121.701 119.600 -0.677 0.000 2.252 477 M HA -0.027 4.454 4.480 0.002 0.000 0.329 477 M C 1.161 177.468 176.300 0.011 0.000 1.101 477 M CA 0.548 55.570 55.300 -0.463 0.000 1.117 477 M CB 0.287 32.360 32.600 -0.879 0.000 1.563 477 M HN 0.401 nan 8.290 nan 0.000 0.445 478 E N 3.802 124.041 120.200 0.065 0.000 2.371 478 E HA 0.122 4.474 4.350 0.002 0.000 0.257 478 E C -0.436 176.166 176.600 0.003 0.000 1.134 478 E CA -0.511 55.930 56.400 0.068 0.000 0.919 478 E CB 0.378 30.100 29.700 0.037 0.000 1.025 478 E HN 0.611 nan 8.360 nan 0.000 0.438 479 R N 1.643 121.803 120.500 -0.568 0.000 2.458 479 R HA 0.125 4.467 4.340 0.002 0.000 0.303 479 R C -1.983 174.157 176.300 -0.267 0.000 1.013 479 R CA -1.047 54.533 56.100 -0.866 0.000 1.026 479 R CB -0.229 29.392 30.300 -1.133 0.000 0.948 479 R HN 0.311 nan 8.270 nan 0.000 0.417 480 P HA -0.032 nan 4.420 nan 0.000 0.271 480 P C -1.016 176.197 177.300 -0.145 0.000 1.218 480 P CA -0.198 62.796 63.100 -0.177 0.000 0.780 480 P CB 0.601 32.076 31.700 -0.376 0.000 0.901 481 E N 1.454 121.590 120.200 -0.107 0.000 2.465 481 E HA 0.154 4.505 4.350 0.002 0.000 0.260 481 E C 1.072 177.634 176.600 -0.062 0.000 0.980 481 E CA 0.862 57.218 56.400 -0.073 0.000 0.927 481 E CB -0.501 29.169 29.700 -0.050 0.000 0.934 481 E HN 0.743 nan 8.360 nan 0.000 0.459 482 G N 3.243 112.015 108.800 -0.047 0.000 2.234 482 G HA2 -0.342 3.619 3.960 0.002 0.000 0.260 482 G HA3 -0.342 3.619 3.960 0.002 0.000 0.260 482 G C 0.340 175.224 174.900 -0.027 0.000 0.987 482 G CA 0.111 45.196 45.100 -0.024 0.000 0.625 482 G HN 0.754 nan 8.290 nan 0.000 0.532 483 C N 4.435 123.702 119.300 -0.055 0.000 2.566 483 C HA 0.584 5.045 4.460 0.002 0.000 0.393 483 C C -0.967 174.015 174.990 -0.014 0.000 1.309 483 C CA -1.673 57.320 59.018 -0.040 0.000 1.801 483 C CB 0.114 27.818 27.740 -0.061 0.000 2.493 483 C HN 0.467 nan 8.230 nan 0.000 0.575 484 P HA 0.062 nan 4.420 nan 0.000 0.268 484 P C 0.380 177.701 177.300 0.034 0.000 1.205 484 P CA 0.579 63.688 63.100 0.016 0.000 0.771 484 P CB 0.641 32.353 31.700 0.020 0.000 0.858 485 E N 3.748 123.966 120.200 0.029 0.000 2.097 485 E HA -0.232 4.119 4.350 0.002 0.000 0.196 485 E C 1.572 178.203 176.600 0.050 0.000 1.000 485 E CA 1.951 58.388 56.400 0.060 0.000 0.804 485 E CB -0.460 29.261 29.700 0.035 0.000 0.740 485 E HN 0.377 nan 8.360 nan 0.000 0.454 486 K N -0.524 119.875 120.400 -0.003 0.000 2.103 486 K HA -0.110 4.211 4.320 0.002 0.000 0.207 486 K C 2.120 178.667 176.600 -0.088 0.000 1.048 486 K CA 1.455 57.709 56.287 -0.055 0.000 0.930 486 K CB -0.139 32.313 32.500 -0.080 0.000 0.716 486 K HN 0.051 nan 8.250 nan 0.000 0.444 487 V N 0.272 120.158 119.914 -0.046 0.000 2.453 487 V HA -0.228 3.894 4.120 0.002 0.000 0.247 487 V C 1.953 178.044 176.094 -0.005 0.000 1.048 487 V CA 1.427 63.708 62.300 -0.033 0.000 1.049 487 V CB -0.503 31.361 31.823 0.068 0.000 0.672 487 V HN 0.273 nan 8.190 nan 0.000 0.457 488 Y N 1.400 121.649 120.300 -0.086 0.000 2.242 488 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 488 Y C 2.437 178.249 175.900 -0.147 0.000 1.137 488 Y CA 1.724 59.762 58.100 -0.103 0.000 1.181 488 Y CB -0.186 38.243 38.460 -0.052 0.000 0.989 488 Y HN 0.383 nan 8.280 nan 0.000 0.527 489 E N -0.055 120.037 120.200 -0.180 0.000 2.110 489 E HA -0.214 4.137 4.350 0.002 0.000 0.193 489 E C 2.214 178.634 176.600 -0.299 0.000 0.988 489 E CA 1.471 57.724 56.400 -0.246 0.000 0.804 489 E CB -0.299 29.328 29.700 -0.121 0.000 0.745 489 E HN 0.469 nan 8.360 nan 0.000 0.458 490 L N 0.223 121.294 121.223 -0.252 0.000 2.093 490 L HA -0.178 4.164 4.340 0.002 0.000 0.208 490 L C 2.542 179.200 176.870 -0.353 0.000 1.085 490 L CA 0.891 55.594 54.840 -0.228 0.000 0.755 490 L CB -0.238 41.729 42.059 -0.154 0.000 0.904 490 L HN 0.237 nan 8.230 nan 0.000 0.435 491 M N -1.030 118.265 119.600 -0.509 0.000 2.080 491 M HA -0.210 4.271 4.480 0.002 0.000 0.260 491 M C 2.429 177.950 176.300 -1.298 0.000 1.068 491 M CA 1.606 56.310 55.300 -0.993 0.000 1.109 491 M CB -0.386 31.579 32.600 -1.059 0.000 1.342 491 M HN 0.144 nan 8.290 nan 0.000 0.405 492 R N 0.166 120.109 120.500 -0.929 0.000 2.096 492 R HA -0.046 4.295 4.340 0.002 0.000 0.235 492 R C 2.180 178.264 176.300 -0.361 0.000 1.127 492 R CA 1.609 57.362 56.100 -0.579 0.000 0.968 492 R CB -1.227 28.775 30.300 -0.497 0.000 0.861 492 R HN 0.440 nan 8.270 nan 0.000 0.440 493 A N 0.281 122.898 122.820 -0.340 0.000 1.930 493 A HA -0.139 4.182 4.320 0.002 0.000 0.217 493 A C 2.521 179.987 177.584 -0.196 0.000 1.175 493 A CA 1.368 53.284 52.037 -0.202 0.000 0.627 493 A CB -0.750 18.149 19.000 -0.168 0.000 0.815 493 A HN 0.387 nan 8.150 nan 0.000 0.443 494 C N -2.181 116.918 119.300 -0.334 0.000 2.419 494 C HA -0.087 4.375 4.460 0.002 0.000 0.281 494 C C 1.422 176.279 174.990 -0.222 0.000 1.336 494 C CA -0.100 58.749 59.018 -0.283 0.000 1.770 494 C CB -1.420 26.093 27.740 -0.380 0.000 1.929 494 C HN 0.809 nan 8.230 nan 0.000 0.509 495 W N 0.878 121.909 121.300 -0.448 0.000 3.269 495 W HA 0.303 4.965 4.660 0.003 0.000 0.413 495 W C 0.515 176.929 176.519 -0.174 0.000 1.057 495 W CA -0.616 56.244 57.345 -0.808 0.000 1.953 495 W CB -1.174 27.694 29.460 -0.986 0.000 1.053 495 W HN 0.380 nan 8.180 nan 0.000 0.753 496 Q N 0.213 120.127 119.800 0.190 0.000 2.337 496 Q HA -0.104 4.237 4.340 0.002 0.000 0.270 496 Q C 1.472 177.724 176.000 0.420 0.000 1.002 496 Q CA 0.117 56.070 55.803 0.250 0.000 0.888 496 Q CB 1.095 29.918 28.738 0.142 0.000 1.222 496 Q HN 0.353 nan 8.270 nan 0.000 0.400 497 W N 3.881 125.327 121.300 0.244 0.000 2.335 497 W HA -0.167 4.495 4.660 0.002 0.000 0.311 497 W C 0.398 177.001 176.519 0.140 0.000 1.213 497 W CA 0.980 58.452 57.345 0.211 0.000 1.274 497 W CB 0.251 29.779 29.460 0.114 0.000 1.148 497 W HN 0.560 nan 8.180 nan 0.000 0.498 498 N N 1.725 120.568 118.700 0.238 0.000 2.411 498 N HA 0.022 4.763 4.740 0.002 0.000 0.259 498 N C -1.475 174.057 175.510 0.038 0.000 1.103 498 N CA -1.431 51.682 53.050 0.105 0.000 0.954 498 N CB 1.207 39.783 38.487 0.149 0.000 1.085 498 N HN -0.068 nan 8.380 nan 0.000 0.485 499 P HA -0.161 nan 4.420 nan 0.000 0.217 499 P C 0.944 178.243 177.300 -0.001 0.000 1.148 499 P CA 1.300 64.388 63.100 -0.020 0.000 0.828 499 P CB 0.063 31.720 31.700 -0.071 0.000 0.783 500 S N -1.176 114.524 115.700 0.001 0.000 2.515 500 S HA -0.081 4.390 4.470 0.002 0.000 0.231 500 S C 1.398 176.002 174.600 0.008 0.000 0.987 500 S CA 0.844 59.045 58.200 0.001 0.000 0.936 500 S CB -0.845 62.358 63.200 0.004 0.000 0.766 500 S HN 0.073 nan 8.310 nan 0.000 0.528 501 D N 1.413 121.829 120.400 0.027 0.000 2.348 501 D HA 0.122 4.763 4.640 0.002 0.000 0.211 501 D C 0.544 176.850 176.300 0.010 0.000 0.998 501 D CA 0.236 54.252 54.000 0.027 0.000 0.873 501 D CB 0.054 40.888 40.800 0.058 0.000 0.925 501 D HN 0.486 nan 8.370 nan 0.000 0.524 502 R N 1.801 122.305 120.500 0.006 0.000 2.490 502 R HA 0.254 4.595 4.340 0.002 0.000 0.280 502 R C -2.125 174.132 176.300 -0.071 0.000 1.077 502 R CA -1.270 54.815 56.100 -0.026 0.000 1.065 502 R CB 0.368 30.666 30.300 -0.003 0.000 1.003 502 R HN 0.025 nan 8.270 nan 0.000 0.470 503 P HA -0.008 nan 4.420 nan 0.000 0.272 503 P C -0.582 176.605 177.300 -0.187 0.000 1.240 503 P CA -0.335 62.695 63.100 -0.116 0.000 0.791 503 P CB 0.934 32.570 31.700 -0.106 0.000 0.978 504 S N 0.139 115.755 115.700 -0.141 0.000 2.632 504 S HA 0.244 4.716 4.470 0.002 0.000 0.267 504 S C 0.998 175.492 174.600 -0.177 0.000 1.276 504 S CA -0.391 57.715 58.200 -0.157 0.000 0.998 504 S CB -0.011 63.165 63.200 -0.040 0.000 0.953 504 S HN 0.230 nan 8.310 nan 0.000 0.547 505 F N 0.745 120.666 119.950 -0.048 0.000 2.293 505 F HA 0.105 4.633 4.527 0.001 0.000 0.300 505 F C 2.663 178.453 175.800 -0.017 0.000 1.086 505 F CA 0.890 58.833 58.000 -0.095 0.000 1.375 505 F CB -1.088 37.834 39.000 -0.129 0.000 1.045 505 F HN 0.783 nan 8.300 nan 0.000 0.516 506 A N -0.004 122.919 122.820 0.171 0.000 1.902 506 A HA -0.192 4.130 4.320 0.002 0.000 0.217 506 A C 2.156 179.820 177.584 0.132 0.000 1.181 506 A CA 1.782 53.912 52.037 0.154 0.000 0.623 506 A CB -0.645 18.418 19.000 0.104 0.000 0.818 506 A HN 0.419 nan 8.150 nan 0.000 0.443 507 E N -0.354 119.887 120.200 0.069 0.000 2.072 507 E HA -0.103 4.248 4.350 0.002 0.000 0.191 507 E C 1.902 178.533 176.600 0.052 0.000 0.985 507 E CA 1.089 57.511 56.400 0.036 0.000 0.801 507 E CB -0.276 29.419 29.700 -0.007 0.000 0.750 507 E HN 0.684 nan 8.360 nan 0.000 0.452 508 I N 0.925 121.536 120.570 0.068 0.000 2.179 508 I HA -0.302 3.869 4.170 0.002 0.000 0.242 508 I C 2.724 179.014 176.117 0.289 0.000 1.088 508 I CA 1.296 62.681 61.300 0.141 0.000 1.357 508 I CB -0.439 37.608 38.000 0.079 0.000 1.051 508 I HN 0.260 nan 8.210 nan 0.000 0.409 509 H N 0.636 119.803 119.070 0.162 0.000 2.353 509 H HA -0.252 4.305 4.556 0.001 0.000 0.300 509 H C 2.292 177.729 175.328 0.180 0.000 1.090 509 H CA 1.976 58.134 56.048 0.183 0.000 1.327 509 H CB 0.220 30.052 29.762 0.116 0.000 1.383 509 H HN 0.251 nan 8.280 nan 0.000 0.508 510 Q N 1.052 120.858 119.800 0.011 0.000 2.096 510 Q HA -0.110 4.232 4.340 0.002 0.000 0.204 510 Q C 2.371 178.342 176.000 -0.049 0.000 0.982 510 Q CA 2.061 57.825 55.803 -0.066 0.000 0.850 510 Q CB -0.603 28.136 28.738 0.002 0.000 0.901 510 Q HN 0.522 nan 8.270 nan 0.000 0.422 511 A N -0.606 122.199 122.820 -0.026 0.000 1.883 511 A HA -0.152 4.169 4.320 0.002 0.000 0.217 511 A C 1.954 179.456 177.584 -0.137 0.000 1.186 511 A CA 1.594 53.566 52.037 -0.107 0.000 0.624 511 A CB -1.025 17.868 19.000 -0.178 0.000 0.822 511 A HN 0.474 nan 8.150 nan 0.000 0.444 512 F N -0.241 119.728 119.950 0.031 0.000 2.186 512 F HA -0.081 4.447 4.527 0.002 0.000 0.299 512 F C 2.375 178.221 175.800 0.077 0.000 1.090 512 F CA 1.675 59.719 58.000 0.074 0.000 1.307 512 F CB -0.358 38.715 39.000 0.122 0.000 1.019 512 F HN 0.304 nan 8.300 nan 0.000 0.489 513 E N 0.056 120.333 120.200 0.128 0.000 2.085 513 E HA -0.165 4.187 4.350 0.002 0.000 0.194 513 E C 2.088 178.769 176.600 0.136 0.000 0.994 513 E CA 2.098 58.558 56.400 0.099 0.000 0.801 513 E CB -0.573 29.046 29.700 -0.136 0.000 0.743 513 E HN 0.237 nan 8.360 nan 0.000 0.453 514 T N 0.383 114.968 114.554 0.051 0.000 2.708 514 T HA -0.133 4.219 4.350 0.002 0.000 0.266 514 T C 1.889 176.614 174.700 0.042 0.000 1.037 514 T CA 1.725 63.841 62.100 0.026 0.000 1.146 514 T CB -0.229 68.630 68.868 -0.015 0.000 0.865 514 T HN 0.196 nan 8.240 nan 0.000 0.435 515 M N 0.023 119.652 119.600 0.050 0.000 2.159 515 M HA -0.017 4.465 4.480 0.002 0.000 0.263 515 M C 2.096 178.485 176.300 0.148 0.000 1.063 515 M CA 1.516 56.852 55.300 0.060 0.000 1.110 515 M CB -0.450 32.161 32.600 0.019 0.000 1.374 515 M HN 0.206 nan 8.290 nan 0.000 0.411 516 F N 1.217 121.219 119.950 0.086 0.000 2.186 516 F HA -0.216 4.312 4.527 0.002 0.000 0.299 516 F C 2.543 178.376 175.800 0.055 0.000 1.090 516 F CA 1.787 59.849 58.000 0.103 0.000 1.307 516 F CB -0.544 38.554 39.000 0.164 0.000 1.019 516 F HN 0.167 nan 8.300 nan 0.000 0.489 517 Q N 0.308 120.066 119.800 -0.069 0.000 2.046 517 Q HA -0.212 4.130 4.340 0.002 0.000 0.200 517 Q C 2.083 177.984 176.000 -0.164 0.000 0.975 517 Q CA 2.088 57.786 55.803 -0.175 0.000 0.836 517 Q CB -0.239 28.475 28.738 -0.040 0.000 0.896 517 Q HN 0.572 nan 8.270 nan 0.000 0.428 518 E N -0.016 120.134 120.200 -0.083 0.000 2.077 518 E HA -0.170 4.181 4.350 0.002 0.000 0.193 518 E C 2.072 178.621 176.600 -0.086 0.000 0.989 518 E CA 1.187 57.546 56.400 -0.068 0.000 0.800 518 E CB -0.171 29.507 29.700 -0.036 0.000 0.746 518 E HN 0.208 nan 8.360 nan 0.000 0.452 519 S N 0.243 115.889 115.700 -0.090 0.000 2.402 519 S HA -0.117 4.354 4.470 0.002 0.000 0.229 519 S C 2.094 176.602 174.600 -0.154 0.000 1.021 519 S CA 1.284 59.435 58.200 -0.081 0.000 0.974 519 S CB -0.038 63.154 63.200 -0.012 0.000 0.800 519 S HN 0.109 nan 8.310 nan 0.000 0.484 520 S N 1.095 116.618 115.700 -0.294 0.000 2.406 520 S HA 0.186 4.658 4.470 0.002 0.000 0.228 520 S C 1.560 176.047 174.600 -0.188 0.000 1.020 520 S CA 0.772 58.777 58.200 -0.325 0.000 0.965 520 S CB -0.284 62.582 63.200 -0.558 0.000 0.798 520 S HN 0.539 nan 8.310 nan 0.000 0.488 521 I N 1.405 121.882 120.570 -0.154 0.000 3.176 521 I HA -0.011 4.160 4.170 0.002 0.000 0.275 521 I C 0.631 176.704 176.117 -0.074 0.000 1.298 521 I CA 0.598 61.839 61.300 -0.099 0.000 1.445 521 I CB -0.077 37.875 38.000 -0.080 0.000 1.075 521 I HN 0.097 nan 8.210 nan 0.000 0.482 522 S N 0.504 116.158 115.700 -0.076 0.000 2.537 522 S HA 0.090 4.561 4.470 0.002 0.000 0.246 522 S C 0.138 174.708 174.600 -0.051 0.000 1.036 522 S CA -0.713 57.455 58.200 -0.052 0.000 1.041 522 S CB -0.591 62.584 63.200 -0.043 0.000 0.799 522 S HN 0.491 nan 8.310 nan 0.000 0.456 523 D N 0.000 120.363 120.400 -0.061 0.000 6.856 523 D HA 0.000 4.641 4.640 0.002 0.000 0.175 523 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 523 D CB 0.000 40.765 40.800 -0.058 0.000 0.688 523 D HN 0.000 nan 8.370 nan 0.000 0.683