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 3hmi_1_A DATA FIRST_RESID 279 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYVGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTLEPPFY IVTEYMPYGN LLDYLRECNR DATA SEQUENCE EEVTAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHVVKVADF DATA SEQUENCE GLSRLMTGDT YTAHAGAKFP IKWTAPESLA YNTFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYDLL EKGYRMEQPE GCPPKVYELM RACWKWSPAD DATA SEQUENCE RPSFAETHQA FETMFHDS 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 279 D HA 0.000 nan 4.640 nan 0.000 0.175 279 D C 0.000 176.318 176.300 0.029 0.000 2.045 279 D CA 0.000 54.039 54.000 0.065 0.000 0.868 279 D CB 0.000 40.886 40.800 0.142 0.000 0.688 280 K N -0.452 119.910 120.400 -0.065 0.000 2.360 280 K HA -0.072 4.407 4.320 0.265 0.000 0.201 280 K C 0.768 177.230 176.600 -0.230 0.000 1.046 280 K CA 0.884 57.051 56.287 -0.201 0.000 0.945 280 K CB -0.310 31.971 32.500 -0.366 0.000 0.750 280 K HN 0.482 nan 8.250 nan 0.000 0.464 281 W N 2.345 123.659 121.300 0.023 0.000 2.770 281 W HA 0.102 4.922 4.660 0.267 0.000 0.256 281 W C 0.315 176.851 176.519 0.027 0.000 1.291 281 W CA -0.443 56.919 57.345 0.029 0.000 1.396 281 W CB 0.211 29.678 29.460 0.011 0.000 1.114 281 W HN -0.085 nan 8.180 nan 0.000 0.637 282 E N 1.430 121.745 120.200 0.192 0.000 2.415 282 E HA 0.133 4.642 4.350 0.265 0.000 0.263 282 E C 0.015 176.673 176.600 0.096 0.000 0.995 282 E CA 0.407 56.873 56.400 0.111 0.000 0.915 282 E CB 0.460 30.194 29.700 0.057 0.000 0.951 282 E HN 0.109 nan 8.360 nan 0.000 0.449 283 M N 0.001 119.636 119.600 0.059 0.000 2.691 283 M HA 0.454 5.093 4.480 0.265 0.000 0.293 283 M C -0.408 175.874 176.300 -0.029 0.000 1.259 283 M CA -1.235 54.083 55.300 0.031 0.000 0.827 283 M CB 1.121 33.693 32.600 -0.046 0.000 1.753 283 M HN -0.003 nan 8.290 nan 0.000 0.465 284 E N 0.960 121.146 120.200 -0.022 0.000 2.180 284 E HA 0.250 4.759 4.350 0.265 0.000 0.283 284 E C 0.782 177.330 176.600 -0.088 0.000 1.061 284 E CA 0.002 56.385 56.400 -0.028 0.000 0.861 284 E CB 0.743 30.462 29.700 0.031 0.000 1.056 284 E HN 0.735 nan 8.360 nan 0.000 0.407 285 R N 2.400 122.853 120.500 -0.077 0.000 2.120 285 R HA -0.136 4.363 4.340 0.265 0.000 0.234 285 R C 1.418 177.698 176.300 -0.034 0.000 1.123 285 R CA 1.800 57.861 56.100 -0.064 0.000 0.975 285 R CB -0.979 29.233 30.300 -0.147 0.000 0.866 285 R HN 0.560 nan 8.270 nan 0.000 0.446 286 T N -1.882 112.653 114.554 -0.031 0.000 3.098 286 T HA -0.048 4.461 4.350 0.265 0.000 0.266 286 T C 0.915 175.618 174.700 0.004 0.000 1.145 286 T CA 1.091 63.185 62.100 -0.008 0.000 1.092 286 T CB -0.138 68.729 68.868 -0.003 0.000 0.908 286 T HN 0.147 nan 8.240 nan 0.000 0.526 287 D N 0.979 121.368 120.400 -0.017 0.000 2.310 287 D HA 0.159 4.958 4.640 0.265 0.000 0.212 287 D C 0.447 176.739 176.300 -0.013 0.000 0.965 287 D CA 0.505 54.517 54.000 0.020 0.000 0.879 287 D CB -0.075 40.711 40.800 -0.025 0.000 0.921 287 D HN 0.536 nan 8.370 nan 0.000 0.510 288 I N 0.578 121.107 120.570 -0.068 0.000 2.354 288 I HA 0.139 4.468 4.170 0.265 0.000 0.292 288 I C -0.046 176.068 176.117 -0.005 0.000 0.989 288 I CA -0.348 60.920 61.300 -0.053 0.000 1.188 288 I CB 1.892 39.837 38.000 -0.092 0.000 1.342 288 I HN -0.356 nan 8.210 nan 0.000 0.457 289 T N 7.235 121.794 114.554 0.008 0.000 2.728 289 T HA 0.378 4.887 4.350 0.265 0.000 0.296 289 T C 0.168 174.846 174.700 -0.037 0.000 0.940 289 T CA -0.495 61.604 62.100 -0.002 0.000 1.013 289 T CB 0.473 69.350 68.868 0.016 0.000 0.912 289 T HN 0.279 nan 8.240 nan 0.000 0.484 290 M N 4.080 123.646 119.600 -0.058 0.000 2.188 290 M HA 0.387 5.026 4.480 0.265 0.000 0.357 290 M C 0.570 176.822 176.300 -0.079 0.000 1.204 290 M CA -0.181 55.053 55.300 -0.109 0.000 1.095 290 M CB 1.166 33.658 32.600 -0.181 0.000 1.604 290 M HN 0.559 nan 8.290 nan 0.000 0.464 291 K N 1.761 122.107 120.400 -0.089 0.000 2.367 291 K HA 0.412 4.891 4.320 0.265 0.000 0.260 291 K C 0.244 176.854 176.600 0.017 0.000 0.980 291 K CA -0.719 55.535 56.287 -0.054 0.000 1.412 291 K CB 0.143 32.568 32.500 -0.126 0.000 2.934 291 K HN 0.694 nan 8.250 nan 0.000 0.985 292 H N 1.397 120.533 119.070 0.109 0.000 2.546 292 H HA 0.246 4.961 4.556 0.265 0.000 0.365 292 H C -0.531 174.891 175.328 0.156 0.000 1.220 292 H CA -0.333 55.798 56.048 0.138 0.000 1.386 292 H CB 0.512 30.313 29.762 0.065 0.000 1.510 292 H HN 0.207 nan 8.280 nan 0.000 0.591 293 K N 0.736 121.219 120.400 0.138 0.000 2.485 293 K HA 0.003 4.482 4.320 0.265 0.000 0.277 293 K C -0.034 176.566 176.600 -0.000 0.000 0.990 293 K CA -0.363 55.767 56.287 -0.261 0.000 0.994 293 K CB 0.357 32.694 32.500 -0.270 0.000 0.906 293 K HN 0.327 nan 8.250 nan 0.000 0.488 294 L N 2.793 123.982 121.223 -0.056 0.000 2.426 294 L HA 0.214 4.714 4.340 0.265 0.000 0.271 294 L C 0.812 177.798 176.870 0.194 0.000 1.169 294 L CA 1.212 56.145 54.840 0.155 0.000 0.836 294 L CB 0.602 42.772 42.059 0.184 0.000 1.112 294 L HN 0.870 nan 8.230 nan 0.000 0.465 295 G N 3.332 112.278 108.800 0.245 0.000 2.390 295 G HA2 -0.091 4.028 3.960 0.265 0.000 0.299 295 G HA3 -0.091 4.028 3.960 0.265 0.000 0.299 295 G C 0.994 175.896 174.900 0.003 0.000 1.002 295 G CA 0.783 45.965 45.100 0.136 0.000 0.979 295 G HN 2.063 nan 8.290 nan 0.000 0.513 296 G N -1.476 107.345 108.800 0.034 0.000 2.203 296 G HA2 0.206 4.325 3.960 0.265 0.000 0.263 296 G HA3 0.206 4.325 3.960 0.265 0.000 0.263 296 G C 1.927 176.798 174.900 -0.049 0.000 1.012 296 G CA 0.931 46.026 45.100 -0.008 0.000 0.749 296 G HN 2.682 nan 8.290 nan 0.000 0.512 297 G N -1.125 107.631 108.800 -0.073 0.000 2.176 297 G HA2 -0.206 3.913 3.960 0.265 0.000 0.232 297 G HA3 -0.206 3.913 3.960 0.265 0.000 0.232 297 G C 1.094 175.910 174.900 -0.140 0.000 0.986 297 G CA 1.181 46.219 45.100 -0.104 0.000 0.643 297 G HN 1.792 nan 8.290 nan 0.000 0.522 298 Q N -0.774 118.879 119.800 -0.244 0.000 2.436 298 Q HA 0.104 4.603 4.340 0.265 0.000 0.209 298 Q C 1.429 177.186 176.000 -0.406 0.000 0.965 298 Q CA 1.173 56.760 55.803 -0.359 0.000 0.910 298 Q CB -0.141 28.297 28.738 -0.499 0.000 0.980 298 Q HN 0.581 nan 8.270 nan 0.000 0.491 299 Y N 0.670 120.944 120.300 -0.044 0.000 2.607 299 Y HA 0.401 5.109 4.550 0.264 0.000 0.266 299 Y C 1.387 177.234 175.900 -0.088 0.000 1.178 299 Y CA 0.018 58.087 58.100 -0.051 0.000 1.226 299 Y CB 0.480 38.920 38.460 -0.032 0.000 1.144 299 Y HN 0.324 nan 8.280 nan 0.000 0.528 300 G N 0.650 109.448 108.800 -0.003 0.000 2.528 300 G HA2 -0.279 3.840 3.960 0.265 0.000 0.262 300 G HA3 -0.279 3.840 3.960 0.265 0.000 0.262 300 G C 0.094 174.932 174.900 -0.105 0.000 1.200 300 G CA -0.240 44.836 45.100 -0.039 0.000 0.951 300 G HN 0.187 nan 8.290 nan 0.000 0.566 301 E N 1.001 121.158 120.200 -0.071 0.000 2.515 301 E HA 0.377 4.886 4.350 0.265 0.000 0.315 301 E C 0.131 176.679 176.600 -0.085 0.000 1.523 301 E CA 0.191 56.558 56.400 -0.055 0.000 1.704 301 E CB 0.091 29.855 29.700 0.106 0.000 1.395 301 E HN 0.482 nan 8.360 nan 0.000 0.490 302 V N 1.525 121.283 119.914 -0.261 0.000 2.555 302 V HA 0.388 4.667 4.120 0.265 0.000 0.302 302 V C -0.539 175.327 176.094 -0.379 0.000 1.038 302 V CA -0.841 61.339 62.300 -0.200 0.000 0.887 302 V CB 1.016 32.747 31.823 -0.153 0.000 0.991 302 V HN 0.224 nan 8.190 nan 0.000 0.434 303 Y N 1.561 121.804 120.300 -0.096 0.000 2.524 303 Y HA 0.609 5.319 4.550 0.265 0.000 0.344 303 Y C 0.112 175.916 175.900 -0.161 0.000 1.012 303 Y CA -1.068 56.956 58.100 -0.126 0.000 1.068 303 Y CB 2.062 40.417 38.460 -0.175 0.000 1.249 303 Y HN 0.365 nan 8.280 nan 0.000 0.468 304 V N 2.355 122.178 119.914 -0.150 0.000 2.555 304 V HA 0.616 4.895 4.120 0.265 0.000 0.286 304 V C 0.424 176.372 176.094 -0.244 0.000 1.044 304 V CA 0.112 62.224 62.300 -0.314 0.000 1.026 304 V CB 0.563 31.992 31.823 -0.657 0.000 0.981 304 V HN 0.925 nan 8.190 nan 0.000 0.480 305 G N 3.116 111.807 108.800 -0.183 0.000 2.733 305 G HA2 0.681 4.800 3.960 0.265 0.000 0.288 305 G HA3 0.681 4.800 3.960 0.265 0.000 0.288 305 G C -1.651 173.206 174.900 -0.071 0.000 1.373 305 G CA -0.583 44.445 45.100 -0.119 0.000 0.895 305 G HN 0.529 nan 8.290 nan 0.000 0.479 306 V N 0.440 120.350 119.914 -0.006 0.000 2.483 306 V HA 0.351 4.631 4.120 0.265 0.000 0.297 306 V C -1.043 175.157 176.094 0.177 0.000 1.027 306 V CA -0.844 61.501 62.300 0.075 0.000 0.855 306 V CB 1.944 33.801 31.823 0.056 0.000 0.995 306 V HN 0.717 nan 8.190 nan 0.000 0.424 307 W N 5.584 126.917 121.300 0.055 0.000 2.497 307 W HA 0.333 5.152 4.660 0.265 0.000 0.354 307 W C 1.042 177.637 176.519 0.128 0.000 1.111 307 W CA -1.023 56.389 57.345 0.111 0.000 1.510 307 W CB 0.377 29.923 29.460 0.143 0.000 1.466 307 W HN 0.727 nan 8.180 nan 0.000 0.409 308 K N 3.076 123.718 120.400 0.403 0.000 2.020 308 K HA -0.243 4.236 4.320 0.265 0.000 0.212 308 K C 1.990 178.685 176.600 0.158 0.000 1.050 308 K CA 1.659 58.077 56.287 0.217 0.000 0.929 308 K CB 0.077 32.663 32.500 0.144 0.000 0.714 308 K HN 0.289 nan 8.250 nan 0.000 0.443 309 K N -0.017 120.484 120.400 0.168 0.000 2.107 309 K HA -0.207 4.272 4.320 0.265 0.000 0.211 309 K C 1.683 178.103 176.600 -0.300 0.000 1.049 309 K CA 1.807 58.026 56.287 -0.113 0.000 0.927 309 K CB -0.165 32.177 32.500 -0.264 0.000 0.714 309 K HN 0.278 nan 8.250 nan 0.000 0.452 310 Y N -0.110 120.126 120.300 -0.107 0.000 2.458 310 Y HA 0.117 4.826 4.550 0.266 0.000 0.256 310 Y C 0.614 176.473 175.900 -0.068 0.000 1.159 310 Y CA -0.217 57.780 58.100 -0.171 0.000 1.261 310 Y CB 0.619 38.842 38.460 -0.395 0.000 1.119 310 Y HN -0.104 nan 8.280 nan 0.000 0.524 311 S N 1.016 116.778 115.700 0.104 0.000 3.614 311 S HA -0.215 4.414 4.470 0.265 0.000 0.360 311 S C -0.442 174.218 174.600 0.100 0.000 1.023 311 S CA 0.420 58.672 58.200 0.086 0.000 1.114 311 S CB -1.552 61.677 63.200 0.047 0.000 0.907 311 S HN 0.338 nan 8.310 nan 0.000 0.470 312 L N 1.824 123.135 121.223 0.147 0.000 2.325 312 L HA 0.532 5.032 4.340 0.265 0.000 0.281 312 L C 0.262 177.216 176.870 0.140 0.000 1.004 312 L CA 0.127 55.045 54.840 0.130 0.000 0.823 312 L CB 1.550 43.674 42.059 0.108 0.000 1.236 312 L HN 0.134 nan 8.230 nan 0.000 0.415 313 T N 4.707 119.312 114.554 0.084 0.000 2.901 313 T HA 0.539 5.048 4.350 0.265 0.000 0.301 313 T C -0.127 174.624 174.700 0.084 0.000 1.012 313 T CA -0.035 62.072 62.100 0.011 0.000 1.135 313 T CB 0.766 69.574 68.868 -0.101 0.000 0.936 313 T HN 0.587 nan 8.240 nan 0.000 0.539 314 V N -0.555 119.386 119.914 0.045 0.000 3.130 314 V HA 0.996 5.275 4.120 0.265 0.000 0.310 314 V C -0.535 175.609 176.094 0.083 0.000 1.158 314 V CA -1.671 60.706 62.300 0.128 0.000 1.029 314 V CB 1.667 33.586 31.823 0.160 0.000 1.057 314 V HN 1.009 nan 8.190 nan 0.000 0.436 315 A N 1.287 124.203 122.820 0.159 0.000 2.305 315 A HA 0.876 5.355 4.320 0.265 0.000 0.322 315 A C -0.620 177.033 177.584 0.116 0.000 1.187 315 A CA -0.656 51.475 52.037 0.157 0.000 0.825 315 A CB 1.389 20.537 19.000 0.248 0.000 1.164 315 A HN 1.530 nan 8.150 nan 0.000 0.498 316 V N 2.891 122.827 119.914 0.038 0.000 2.447 316 V HA 0.327 4.606 4.120 0.265 0.000 0.292 316 V C -0.035 176.013 176.094 -0.076 0.000 1.021 316 V CA -0.673 61.588 62.300 -0.065 0.000 0.850 316 V CB 1.327 32.983 31.823 -0.278 0.000 1.005 316 V HN 0.948 nan 8.190 nan 0.000 0.426 317 K N 2.895 123.234 120.400 -0.103 0.000 2.201 317 K HA 0.598 5.077 4.320 0.265 0.000 0.278 317 K C -0.223 176.459 176.600 0.137 0.000 1.027 317 K CA -0.105 56.084 56.287 -0.164 0.000 0.909 317 K CB 1.130 33.234 32.500 -0.660 0.000 1.062 317 K HN 0.716 nan 8.250 nan 0.000 0.465 318 T N 3.658 118.312 114.554 0.167 0.000 2.940 318 T HA 0.318 4.827 4.350 0.265 0.000 0.288 318 T C -0.821 173.913 174.700 0.057 0.000 1.033 318 T CA -0.721 61.492 62.100 0.189 0.000 1.033 318 T CB 0.868 69.824 68.868 0.146 0.000 1.079 318 T HN 0.534 nan 8.240 nan 0.000 0.496 319 L N 2.354 123.425 121.223 -0.254 0.000 2.264 319 L HA 0.660 5.159 4.340 0.265 0.000 0.287 319 L C 0.302 177.051 176.870 -0.202 0.000 1.039 319 L CA -0.123 54.455 54.840 -0.438 0.000 0.829 319 L CB -0.241 41.272 42.059 -0.909 0.000 1.211 319 L HN 0.827 nan 8.230 nan 0.000 0.427 320 K N 2.651 122.996 120.400 -0.092 0.000 1.950 320 K HA 0.428 4.907 4.320 0.265 0.000 0.259 320 K C 0.799 177.365 176.600 -0.056 0.000 1.013 320 K CA 0.100 56.356 56.287 -0.052 0.000 1.147 320 K CB -0.162 32.348 32.500 0.017 0.000 2.115 320 K HN 0.520 nan 8.250 nan 0.000 0.877 321 E N 1.348 121.530 120.200 -0.030 0.000 2.204 321 E HA -0.070 4.439 4.350 0.265 0.000 0.194 321 E C 1.395 177.980 176.600 -0.024 0.000 0.989 321 E CA 1.380 57.761 56.400 -0.032 0.000 0.824 321 E CB -0.108 29.581 29.700 -0.019 0.000 0.756 321 E HN 0.659 nan 8.360 nan 0.000 0.477 322 D N 0.248 120.640 120.400 -0.012 0.000 2.149 322 D HA -0.161 4.639 4.640 0.265 0.000 0.194 322 D C 0.890 177.189 176.300 -0.001 0.000 1.001 322 D CA 2.058 56.057 54.000 -0.001 0.000 0.849 322 D CB -0.468 40.340 40.800 0.012 0.000 0.939 322 D HN 0.388 nan 8.370 nan 0.000 0.449 323 T N -1.266 113.280 114.554 -0.013 0.000 2.809 323 T HA 0.623 5.132 4.350 0.265 0.000 0.296 323 T C 0.655 175.333 174.700 -0.036 0.000 1.015 323 T CA -0.152 61.944 62.100 -0.006 0.000 0.954 323 T CB 0.478 69.359 68.868 0.021 0.000 0.950 323 T HN 0.038 nan 8.240 nan 0.000 0.450 324 M N 1.438 121.024 119.600 -0.024 0.000 2.639 324 M HA 0.608 5.247 4.480 0.265 0.000 0.220 324 M C 0.871 177.162 176.300 -0.016 0.000 1.155 324 M CA 0.901 56.182 55.300 -0.032 0.000 1.003 324 M CB -1.604 30.983 32.600 -0.023 0.000 1.725 324 M HN 0.953 nan 8.290 nan 0.000 0.489 325 E N 0.147 120.349 120.200 0.004 0.000 2.884 325 E HA 0.548 5.057 4.350 0.265 0.000 0.221 325 E C 0.881 177.527 176.600 0.076 0.000 1.137 325 E CA 0.329 56.753 56.400 0.041 0.000 1.160 325 E CB -0.656 29.080 29.700 0.060 0.000 1.385 325 E HN 0.532 nan 8.360 nan 0.000 0.442 326 V N 0.838 120.779 119.914 0.045 0.000 2.295 326 V HA -0.191 4.088 4.120 0.265 0.000 0.246 326 V C 3.121 179.338 176.094 0.205 0.000 1.049 326 V CA 2.721 65.076 62.300 0.092 0.000 1.024 326 V CB -0.460 31.366 31.823 0.004 0.000 0.648 326 V HN 0.831 nan 8.190 nan 0.000 0.447 327 E N -0.152 120.133 120.200 0.141 0.000 2.097 327 E HA -0.355 4.154 4.350 0.265 0.000 0.196 327 E C 2.099 178.779 176.600 0.134 0.000 1.000 327 E CA 1.839 58.317 56.400 0.131 0.000 0.804 327 E CB -0.684 29.067 29.700 0.085 0.000 0.740 327 E HN 0.790 nan 8.360 nan 0.000 0.454 328 E N -1.499 118.780 120.200 0.132 0.000 2.051 328 E HA -0.115 4.394 4.350 0.265 0.000 0.192 328 E C 1.972 178.658 176.600 0.143 0.000 0.991 328 E CA 1.143 57.614 56.400 0.118 0.000 0.799 328 E CB -0.288 29.477 29.700 0.109 0.000 0.748 328 E HN 0.600 nan 8.360 nan 0.000 0.449 329 F N 1.083 121.066 119.950 0.055 0.000 2.134 329 F HA -0.172 4.513 4.527 0.265 0.000 0.299 329 F C 1.940 177.775 175.800 0.058 0.000 1.097 329 F CA 1.284 59.323 58.000 0.065 0.000 1.264 329 F CB -0.013 39.056 39.000 0.115 0.000 1.001 329 F HN 0.013 nan 8.300 nan 0.000 0.479 330 L N -0.155 121.234 121.223 0.277 0.000 2.093 330 L HA -0.214 4.285 4.340 0.265 0.000 0.208 330 L C 2.340 179.208 176.870 -0.003 0.000 1.085 330 L CA 1.381 56.296 54.840 0.126 0.000 0.755 330 L CB -0.620 41.525 42.059 0.144 0.000 0.904 330 L HN 0.082 nan 8.230 nan 0.000 0.435 331 K N -0.031 120.374 120.400 0.008 0.000 2.057 331 K HA -0.222 4.258 4.320 0.265 0.000 0.206 331 K C 2.011 178.542 176.600 -0.115 0.000 1.050 331 K CA 1.322 57.589 56.287 -0.034 0.000 0.935 331 K CB -0.064 32.439 32.500 0.005 0.000 0.715 331 K HN 0.249 nan 8.250 nan 0.000 0.439 332 E N 0.705 120.817 120.200 -0.146 0.000 2.058 332 E HA -0.239 4.271 4.350 0.265 0.000 0.194 332 E C 1.919 178.352 176.600 -0.279 0.000 0.997 332 E CA 1.347 57.611 56.400 -0.226 0.000 0.801 332 E CB -0.062 29.479 29.700 -0.264 0.000 0.746 332 E HN 0.338 nan 8.360 nan 0.000 0.450 333 A N 0.994 123.638 122.820 -0.294 0.000 1.902 333 A HA -0.087 4.393 4.320 0.265 0.000 0.217 333 A C 2.392 179.806 177.584 -0.283 0.000 1.181 333 A CA 1.753 53.614 52.037 -0.294 0.000 0.623 333 A CB -0.813 18.036 19.000 -0.252 0.000 0.818 333 A HN 0.426 nan 8.150 nan 0.000 0.443 334 A N -0.439 122.255 122.820 -0.209 0.000 1.883 334 A HA -0.082 4.397 4.320 0.265 0.000 0.217 334 A C 2.246 179.698 177.584 -0.219 0.000 1.186 334 A CA 2.000 53.934 52.037 -0.171 0.000 0.624 334 A CB -1.060 17.886 19.000 -0.090 0.000 0.822 334 A HN 0.420 nan 8.150 nan 0.000 0.444 335 V N -0.140 119.596 119.914 -0.298 0.000 2.343 335 V HA -0.334 3.945 4.120 0.265 0.000 0.247 335 V C 2.648 178.467 176.094 -0.458 0.000 1.051 335 V CA 2.323 64.325 62.300 -0.496 0.000 1.036 335 V CB -0.717 30.658 31.823 -0.748 0.000 0.654 335 V HN 0.593 nan 8.190 nan 0.000 0.451 336 M N -0.603 118.748 119.600 -0.415 0.000 2.202 336 M HA -0.222 4.417 4.480 0.265 0.000 0.262 336 M C 2.095 178.135 176.300 -0.433 0.000 1.063 336 M CA 1.768 56.827 55.300 -0.402 0.000 1.097 336 M CB -0.500 31.855 32.600 -0.408 0.000 1.382 336 M HN 0.248 nan 8.290 nan 0.000 0.413 337 K N 0.172 120.271 120.400 -0.500 0.000 2.362 337 K HA -0.111 4.368 4.320 0.265 0.000 0.200 337 K C 1.087 177.607 176.600 -0.133 0.000 1.046 337 K CA 0.853 56.781 56.287 -0.600 0.000 0.952 337 K CB -0.055 32.082 32.500 -0.605 0.000 0.753 337 K HN 0.484 nan 8.250 nan 0.000 0.466 338 E N 0.300 120.470 120.200 -0.049 0.000 2.481 338 E HA 0.130 4.639 4.350 0.265 0.000 0.198 338 E C -0.144 176.590 176.600 0.224 0.000 1.027 338 E CA -0.054 56.426 56.400 0.132 0.000 0.900 338 E CB 0.451 30.280 29.700 0.216 0.000 0.993 338 E HN 0.200 nan 8.360 nan 0.000 0.482 339 I N 1.696 122.352 120.570 0.143 0.000 2.336 339 I HA 0.255 4.584 4.170 0.265 0.000 0.292 339 I C -0.320 175.874 176.117 0.129 0.000 0.991 339 I CA -0.746 60.703 61.300 0.248 0.000 1.227 339 I CB 1.100 39.157 38.000 0.096 0.000 1.366 339 I HN -0.240 nan 8.210 nan 0.000 0.466 340 K N 5.812 126.290 120.400 0.130 0.000 2.637 340 K HA 0.466 4.945 4.320 0.265 0.000 0.248 340 K C -1.437 175.010 176.600 -0.254 0.000 0.971 340 K CA -0.507 55.768 56.287 -0.021 0.000 0.858 340 K CB 0.708 33.243 32.500 0.059 0.000 1.170 340 K HN 0.563 nan 8.250 nan 0.000 0.443 341 H N 4.605 123.426 119.070 -0.416 0.000 3.085 341 H HA 0.278 4.994 4.556 0.266 0.000 0.356 341 H C -2.350 172.803 175.328 -0.292 0.000 1.178 341 H CA -1.615 54.129 56.048 -0.506 0.000 1.214 341 H CB 2.470 31.721 29.762 -0.851 0.000 1.881 341 H HN 0.386 nan 8.280 nan 0.000 0.538 342 P HA -0.024 nan 4.420 nan 0.000 0.226 342 P C -0.149 177.077 177.300 -0.124 0.000 1.153 342 P CA 0.932 63.861 63.100 -0.285 0.000 0.777 342 P CB 0.419 31.928 31.700 -0.318 0.000 0.794 343 N N -0.928 117.823 118.700 0.086 0.000 2.282 343 N HA 0.244 5.143 4.740 0.265 0.000 0.240 343 N C -0.267 175.232 175.510 -0.019 0.000 1.182 343 N CA -0.149 52.926 53.050 0.042 0.000 0.874 343 N CB 0.342 38.857 38.487 0.046 0.000 1.126 343 N HN 0.078 nan 8.380 nan 0.000 0.516 344 L N 0.818 122.022 121.223 -0.033 0.000 2.365 344 L HA 0.485 4.984 4.340 0.265 0.000 0.273 344 L C -0.092 176.697 176.870 -0.135 0.000 1.000 344 L CA -1.229 53.542 54.840 -0.115 0.000 0.819 344 L CB 2.233 44.210 42.059 -0.137 0.000 1.284 344 L HN -0.141 nan 8.230 nan 0.000 0.418 345 V N 2.280 122.089 119.914 -0.174 0.000 2.644 345 V HA -0.113 4.166 4.120 0.265 0.000 0.305 345 V C 0.354 176.331 176.094 -0.196 0.000 1.053 345 V CA 0.225 62.405 62.300 -0.199 0.000 1.186 345 V CB 0.819 32.475 31.823 -0.278 0.000 0.895 345 V HN 0.723 nan 8.190 nan 0.000 0.490 346 Q N 4.100 123.816 119.800 -0.139 0.000 2.294 346 Q HA 0.365 4.864 4.340 0.265 0.000 0.257 346 Q C -0.714 175.231 176.000 -0.092 0.000 0.955 346 Q CA -0.320 55.426 55.803 -0.096 0.000 0.936 346 Q CB 1.220 29.933 28.738 -0.042 0.000 1.188 346 Q HN 0.649 nan 8.270 nan 0.000 0.420 347 L N 4.954 126.103 121.223 -0.124 0.000 2.455 347 L HA 0.112 4.611 4.340 0.265 0.000 0.272 347 L C -0.363 176.569 176.870 0.104 0.000 1.174 347 L CA 0.792 55.553 54.840 -0.132 0.000 0.869 347 L CB 0.368 42.195 42.059 -0.386 0.000 1.130 347 L HN 0.981 nan 8.230 nan 0.000 0.474 348 L N 4.274 125.606 121.223 0.181 0.000 2.467 348 L HA 0.519 5.018 4.340 0.265 0.000 0.213 348 L C 0.962 178.128 176.870 0.494 0.000 1.053 348 L CA 0.395 55.444 54.840 0.348 0.000 0.847 348 L CB -0.024 42.238 42.059 0.338 0.000 1.075 348 L HN 0.830 nan 8.230 nan 0.000 0.479 349 G N -0.375 108.636 108.800 0.352 0.000 2.441 349 G HA2 0.484 4.603 3.960 0.265 0.000 0.294 349 G HA3 0.484 4.603 3.960 0.265 0.000 0.294 349 G C -1.878 173.124 174.900 0.171 0.000 1.393 349 G CA 0.060 45.369 45.100 0.348 0.000 0.796 349 G HN -0.115 nan 8.290 nan 0.000 0.494 350 V N -3.836 116.174 119.914 0.160 0.000 3.130 350 V HA 0.818 5.097 4.120 0.265 0.000 0.310 350 V C -0.640 175.498 176.094 0.074 0.000 1.158 350 V CA -1.135 61.227 62.300 0.103 0.000 1.029 350 V CB 1.585 33.435 31.823 0.046 0.000 1.057 350 V HN 1.231 nan 8.190 nan 0.000 0.436 351 C N 2.125 121.470 119.300 0.075 0.000 2.521 351 C HA 0.687 5.306 4.460 0.265 0.000 0.291 351 C C 0.971 175.898 174.990 -0.105 0.000 1.074 351 C CA 0.324 59.332 59.018 -0.016 0.000 1.495 351 C CB -0.373 27.325 27.740 -0.070 0.000 1.862 351 C HN 1.101 nan 8.230 nan 0.000 0.418 352 T N -1.908 112.492 114.554 -0.256 0.000 3.339 352 T HA 0.268 4.777 4.350 0.265 0.000 0.292 352 T C 0.677 175.100 174.700 -0.461 0.000 1.012 352 T CA -0.043 61.596 62.100 -0.768 0.000 0.937 352 T CB -0.292 68.016 68.868 -0.933 0.000 1.164 352 T HN 0.498 nan 8.240 nan 0.000 0.509 353 L N 0.867 122.002 121.223 -0.146 0.000 2.477 353 L HA 0.398 4.897 4.340 0.265 0.000 0.220 353 L C 0.887 177.794 176.870 0.062 0.000 1.106 353 L CA 0.248 55.068 54.840 -0.034 0.000 0.851 353 L CB 0.033 42.077 42.059 -0.025 0.000 0.994 353 L HN 0.537 nan 8.230 nan 0.000 0.462 354 E N -0.566 119.713 120.200 0.131 0.000 2.416 354 E HA 0.387 4.896 4.350 0.265 0.000 0.280 354 E C -3.043 173.683 176.600 0.210 0.000 1.055 354 E CA -1.971 54.526 56.400 0.162 0.000 0.825 354 E CB 1.416 31.135 29.700 0.031 0.000 1.312 354 E HN -0.309 nan 8.360 nan 0.000 0.452 355 P HA 0.352 nan 4.420 nan 0.000 0.276 355 P C -2.304 174.890 177.300 -0.176 0.000 1.252 355 P CA -1.234 61.758 63.100 -0.180 0.000 0.802 355 P CB -0.434 31.091 31.700 -0.292 0.000 1.035 356 P HA 0.215 nan 4.420 nan 0.000 0.275 356 P C -0.489 176.706 177.300 -0.175 0.000 1.227 356 P CA -0.098 62.848 63.100 -0.257 0.000 0.781 356 P CB 0.223 31.824 31.700 -0.164 0.000 0.906 357 F N 1.910 121.688 119.950 -0.287 0.000 2.471 357 F HA 0.180 4.866 4.527 0.264 0.000 0.353 357 F C 0.758 176.596 175.800 0.063 0.000 1.113 357 F CA 0.157 58.043 58.000 -0.190 0.000 1.262 357 F CB -0.435 38.430 39.000 -0.224 0.000 1.146 357 F HN 0.231 nan 8.300 nan 0.000 0.578 358 Y N 2.479 122.942 120.300 0.271 0.000 2.524 358 Y HA 0.605 5.314 4.550 0.265 0.000 0.344 358 Y C -0.008 176.076 175.900 0.307 0.000 1.012 358 Y CA -2.098 56.160 58.100 0.263 0.000 1.068 358 Y CB 1.612 40.130 38.460 0.098 0.000 1.249 358 Y HN 0.291 nan 8.280 nan 0.000 0.468 359 I N 2.506 123.326 120.570 0.417 0.000 2.465 359 I HA 0.511 4.840 4.170 0.265 0.000 0.291 359 I C -1.067 175.166 176.117 0.193 0.000 1.014 359 I CA -0.973 60.457 61.300 0.217 0.000 1.093 359 I CB 1.963 40.032 38.000 0.115 0.000 1.267 359 I HN 0.131 nan 8.210 nan 0.000 0.431 360 V N 4.567 124.566 119.914 0.141 0.000 2.444 360 V HA 0.559 4.838 4.120 0.265 0.000 0.294 360 V C 0.139 176.304 176.094 0.118 0.000 1.022 360 V CA -0.408 61.961 62.300 0.115 0.000 0.850 360 V CB 1.778 33.628 31.823 0.044 0.000 0.992 360 V HN 0.899 nan 8.190 nan 0.000 0.426 361 T N 0.712 115.341 114.554 0.126 0.000 2.926 361 T HA 0.648 5.157 4.350 0.265 0.000 0.289 361 T C -0.219 174.537 174.700 0.093 0.000 1.054 361 T CA -0.848 61.283 62.100 0.052 0.000 1.015 361 T CB 1.845 70.658 68.868 -0.092 0.000 1.167 361 T HN 0.812 nan 8.240 nan 0.000 0.526 362 E N 0.284 120.515 120.200 0.052 0.000 2.438 362 E HA 0.117 4.626 4.350 0.265 0.000 0.261 362 E C -1.239 175.424 176.600 0.104 0.000 1.103 362 E CA -0.728 55.714 56.400 0.071 0.000 0.959 362 E CB 0.230 29.935 29.700 0.008 0.000 0.958 362 E HN 0.641 nan 8.360 nan 0.000 0.447 363 Y N 2.247 122.541 120.300 -0.010 0.000 2.341 363 Y HA 0.283 4.992 4.550 0.265 0.000 0.337 363 Y C -0.743 175.128 175.900 -0.048 0.000 1.014 363 Y CA -1.391 56.700 58.100 -0.015 0.000 1.111 363 Y CB 1.324 39.787 38.460 0.005 0.000 1.194 363 Y HN 0.450 nan 8.280 nan 0.000 0.462 364 M N 9.248 128.458 119.600 -0.651 0.000 2.063 364 M HA 0.244 4.883 4.480 0.265 0.000 0.348 364 M C -1.858 173.932 176.300 -0.849 0.000 1.180 364 M CA -2.403 52.565 55.300 -0.554 0.000 1.059 364 M CB 1.067 33.469 32.600 -0.329 0.000 1.544 364 M HN 0.528 nan 8.290 nan 0.000 0.447 365 P HA -0.088 nan 4.420 nan 0.000 0.225 365 P C 0.723 177.839 177.300 -0.307 0.000 1.156 365 P CA 1.357 64.134 63.100 -0.538 0.000 0.787 365 P CB 0.019 31.451 31.700 -0.447 0.000 0.802 366 Y N -0.074 120.174 120.300 -0.086 0.000 2.471 366 Y HA 0.310 5.019 4.550 0.265 0.000 0.286 366 Y C 1.741 177.676 175.900 0.057 0.000 1.188 366 Y CA -0.133 57.987 58.100 0.032 0.000 1.286 366 Y CB -0.230 38.272 38.460 0.070 0.000 1.072 366 Y HN 0.051 nan 8.280 nan 0.000 0.517 367 G N 1.546 110.393 108.800 0.079 0.000 2.632 367 G HA2 -0.315 3.804 3.960 0.265 0.000 0.224 367 G HA3 -0.315 3.804 3.960 0.265 0.000 0.224 367 G C -0.687 174.276 174.900 0.105 0.000 1.341 367 G CA -0.404 44.762 45.100 0.110 0.000 0.880 367 G HN 0.511 nan 8.290 nan 0.000 0.566 368 N N -0.736 118.056 118.700 0.152 0.000 2.463 368 N HA 0.534 5.433 4.740 0.265 0.000 0.270 368 N C 1.229 176.823 175.510 0.140 0.000 1.205 368 N CA -0.118 53.013 53.050 0.134 0.000 0.974 368 N CB 1.016 39.622 38.487 0.198 0.000 1.197 368 N HN 0.968 nan 8.380 nan 0.000 0.504 369 L N 0.211 121.491 121.223 0.095 0.000 2.141 369 L HA 0.095 4.595 4.340 0.265 0.000 0.209 369 L C 1.729 178.697 176.870 0.163 0.000 1.094 369 L CA 1.174 56.074 54.840 0.099 0.000 0.763 369 L CB -1.069 41.010 42.059 0.033 0.000 0.908 369 L HN 0.757 nan 8.230 nan 0.000 0.437 370 L N -0.306 121.006 121.223 0.148 0.000 1.970 370 L HA -0.228 4.271 4.340 0.265 0.000 0.212 370 L C 2.103 179.070 176.870 0.161 0.000 1.071 370 L CA 2.103 57.036 54.840 0.156 0.000 0.751 370 L CB -1.058 41.089 42.059 0.148 0.000 0.889 370 L HN 0.307 nan 8.230 nan 0.000 0.432 371 D N -1.632 118.863 120.400 0.159 0.000 2.117 371 D HA -0.259 4.541 4.640 0.265 0.000 0.197 371 D C 2.067 178.466 176.300 0.165 0.000 0.987 371 D CA 1.658 55.744 54.000 0.144 0.000 0.829 371 D CB -0.393 40.489 40.800 0.137 0.000 0.961 371 D HN 0.488 nan 8.370 nan 0.000 0.460 372 Y N 1.327 121.676 120.300 0.081 0.000 2.145 372 Y HA -0.171 4.538 4.550 0.265 0.000 0.286 372 Y C 2.311 178.263 175.900 0.088 0.000 1.145 372 Y CA 1.311 59.458 58.100 0.078 0.000 1.148 372 Y CB -0.274 38.234 38.460 0.080 0.000 0.981 372 Y HN -0.092 nan 8.280 nan 0.000 0.507 373 L N -0.470 120.912 121.223 0.264 0.000 2.046 373 L HA -0.237 4.262 4.340 0.265 0.000 0.208 373 L C 2.531 179.506 176.870 0.175 0.000 1.077 373 L CA 1.511 56.488 54.840 0.228 0.000 0.747 373 L CB -0.513 41.654 42.059 0.180 0.000 0.896 373 L HN 0.126 nan 8.230 nan 0.000 0.432 374 R N 0.001 120.574 120.500 0.122 0.000 2.120 374 R HA -0.156 4.343 4.340 0.265 0.000 0.234 374 R C 1.873 178.180 176.300 0.012 0.000 1.123 374 R CA 1.311 57.456 56.100 0.076 0.000 0.975 374 R CB -0.107 30.240 30.300 0.078 0.000 0.866 374 R HN 0.464 nan 8.270 nan 0.000 0.446 375 E N -0.273 119.912 120.200 -0.025 0.000 2.452 375 E HA -0.006 4.503 4.350 0.265 0.000 0.197 375 E C 0.608 177.122 176.600 -0.143 0.000 1.022 375 E CA -0.020 56.332 56.400 -0.079 0.000 0.890 375 E CB 0.326 29.979 29.700 -0.078 0.000 0.918 375 E HN 0.360 nan 8.360 nan 0.000 0.496 376 C N 1.058 120.253 119.300 -0.174 0.000 2.595 376 C HA 0.306 4.925 4.460 0.265 0.000 0.384 376 C C 0.594 175.503 174.990 -0.135 0.000 1.289 376 C CA -1.458 57.426 59.018 -0.223 0.000 2.372 376 C CB 0.203 27.814 27.740 -0.215 0.000 2.593 376 C HN 0.151 nan 8.230 nan 0.000 0.639 377 N N 1.230 119.863 118.700 -0.112 0.000 2.411 377 N HA 0.175 5.074 4.740 0.265 0.000 0.259 377 N C 0.923 176.394 175.510 -0.066 0.000 1.103 377 N CA -0.014 52.986 53.050 -0.083 0.000 0.954 377 N CB 0.371 38.824 38.487 -0.056 0.000 1.085 377 N HN 0.724 nan 8.380 nan 0.000 0.485 378 R N 2.042 122.467 120.500 -0.125 0.000 2.307 378 R HA 0.034 4.534 4.340 0.265 0.000 0.199 378 R C 0.599 176.870 176.300 -0.048 0.000 1.000 378 R CA 0.474 56.488 56.100 -0.143 0.000 1.023 378 R CB 0.397 30.460 30.300 -0.396 0.000 0.908 378 R HN 0.613 nan 8.270 nan 0.000 0.473 379 E N 0.806 120.984 120.200 -0.037 0.000 2.285 379 E HA -0.113 4.396 4.350 0.265 0.000 0.194 379 E C 1.182 177.795 176.600 0.022 0.000 0.997 379 E CA 0.885 57.280 56.400 -0.008 0.000 0.845 379 E CB 0.295 29.986 29.700 -0.015 0.000 0.782 379 E HN 0.498 nan 8.360 nan 0.000 0.491 380 E N 0.364 120.585 120.200 0.035 0.000 2.079 380 E HA 0.020 4.529 4.350 0.265 0.000 0.191 380 E C 0.532 177.182 176.600 0.083 0.000 0.961 380 E CA 0.225 56.674 56.400 0.082 0.000 0.823 380 E CB 0.479 30.241 29.700 0.103 0.000 0.789 380 E HN -0.100 nan 8.360 nan 0.000 0.459 381 V N 3.997 123.955 119.914 0.073 0.000 2.149 381 V HA 0.039 4.318 4.120 0.265 0.000 0.245 381 V C 0.494 176.670 176.094 0.137 0.000 1.349 381 V CA -0.049 62.280 62.300 0.048 0.000 1.289 381 V CB -0.865 31.040 31.823 0.137 0.000 1.401 381 V HN 0.288 nan 8.190 nan 0.000 0.501 382 T N 0.967 115.563 114.554 0.070 0.000 2.814 382 T HA 0.548 5.057 4.350 0.265 0.000 0.284 382 T C 1.573 176.318 174.700 0.075 0.000 0.998 382 T CA 0.043 62.199 62.100 0.093 0.000 0.935 382 T CB 1.526 70.425 68.868 0.052 0.000 1.167 382 T HN 0.411 nan 8.240 nan 0.000 0.545 383 A N 0.028 122.891 122.820 0.070 0.000 1.972 383 A HA 0.020 4.500 4.320 0.265 0.000 0.219 383 A C 2.405 180.006 177.584 0.029 0.000 1.169 383 A CA 1.569 53.626 52.037 0.034 0.000 0.635 383 A CB -1.379 17.643 19.000 0.037 0.000 0.810 383 A HN 0.689 nan 8.150 nan 0.000 0.446 384 V N -0.340 119.599 119.914 0.042 0.000 2.287 384 V HA -0.255 4.024 4.120 0.265 0.000 0.248 384 V C 2.553 178.694 176.094 0.079 0.000 1.053 384 V CA 2.128 64.468 62.300 0.066 0.000 1.027 384 V CB -0.834 31.025 31.823 0.060 0.000 0.646 384 V HN 0.390 nan 8.190 nan 0.000 0.447 385 V N -0.276 119.658 119.914 0.034 0.000 2.427 385 V HA -0.220 4.059 4.120 0.265 0.000 0.248 385 V C 2.287 178.373 176.094 -0.013 0.000 1.051 385 V CA 1.707 64.010 62.300 0.006 0.000 1.048 385 V CB -0.561 31.142 31.823 -0.200 0.000 0.666 385 V HN 0.446 nan 8.190 nan 0.000 0.456 386 L N -0.662 120.524 121.223 -0.062 0.000 2.046 386 L HA -0.193 4.306 4.340 0.265 0.000 0.208 386 L C 2.486 179.301 176.870 -0.092 0.000 1.077 386 L CA 1.287 56.053 54.840 -0.124 0.000 0.747 386 L CB -0.660 41.279 42.059 -0.199 0.000 0.896 386 L HN 0.350 nan 8.230 nan 0.000 0.432 387 L N -0.900 120.314 121.223 -0.015 0.000 2.046 387 L HA -0.263 4.236 4.340 0.265 0.000 0.208 387 L C 2.499 179.367 176.870 -0.003 0.000 1.077 387 L CA 1.754 56.598 54.840 0.006 0.000 0.747 387 L CB -0.798 41.332 42.059 0.118 0.000 0.896 387 L HN 0.185 nan 8.230 nan 0.000 0.432 388 Y N -0.173 120.086 120.300 -0.068 0.000 2.145 388 Y HA -0.262 4.448 4.550 0.266 0.000 0.286 388 Y C 2.391 178.226 175.900 -0.107 0.000 1.145 388 Y CA 2.120 60.176 58.100 -0.073 0.000 1.148 388 Y CB -0.461 37.980 38.460 -0.032 0.000 0.981 388 Y HN 0.222 nan 8.280 nan 0.000 0.507 389 M N -0.167 119.293 119.600 -0.234 0.000 2.073 389 M HA -0.272 4.367 4.480 0.265 0.000 0.258 389 M C 2.488 178.620 176.300 -0.280 0.000 1.070 389 M CA 2.178 57.297 55.300 -0.302 0.000 1.103 389 M CB -0.680 31.802 32.600 -0.196 0.000 1.321 389 M HN 0.382 nan 8.290 nan 0.000 0.405 390 A N -0.286 122.350 122.820 -0.306 0.000 1.908 390 A HA -0.171 4.308 4.320 0.265 0.000 0.218 390 A C 2.184 179.441 177.584 -0.545 0.000 1.181 390 A CA 2.339 54.113 52.037 -0.438 0.000 0.627 390 A CB -1.257 17.316 19.000 -0.712 0.000 0.818 390 A HN 0.511 nan 8.150 nan 0.000 0.445 391 T N 0.145 114.395 114.554 -0.506 0.000 2.684 391 T HA -0.203 4.306 4.350 0.265 0.000 0.267 391 T C 2.070 176.730 174.700 -0.066 0.000 1.036 391 T CA 1.805 63.798 62.100 -0.179 0.000 1.148 391 T CB -0.320 68.555 68.868 0.011 0.000 0.863 391 T HN 0.642 nan 8.240 nan 0.000 0.436 392 Q N 0.217 119.905 119.800 -0.187 0.000 2.050 392 Q HA -0.027 4.472 4.340 0.265 0.000 0.202 392 Q C 2.394 178.298 176.000 -0.160 0.000 0.980 392 Q CA 1.290 56.979 55.803 -0.191 0.000 0.840 392 Q CB -0.414 28.117 28.738 -0.345 0.000 0.898 392 Q HN 0.511 nan 8.270 nan 0.000 0.424 393 I N 0.824 121.309 120.570 -0.143 0.000 2.226 393 I HA -0.291 4.038 4.170 0.265 0.000 0.245 393 I C 2.628 178.643 176.117 -0.170 0.000 1.100 393 I CA 1.400 62.646 61.300 -0.089 0.000 1.374 393 I CB -0.376 37.671 38.000 0.079 0.000 1.057 393 I HN 0.237 nan 8.210 nan 0.000 0.413 394 S N -0.770 114.843 115.700 -0.145 0.000 2.402 394 S HA -0.187 4.442 4.470 0.265 0.000 0.229 394 S C 2.132 176.533 174.600 -0.332 0.000 1.021 394 S CA 1.412 59.464 58.200 -0.246 0.000 0.974 394 S CB -0.485 62.767 63.200 0.086 0.000 0.800 394 S HN 0.407 nan 8.310 nan 0.000 0.484 395 S N 1.928 117.365 115.700 -0.440 0.000 2.356 395 S HA 0.000 4.629 4.470 0.265 0.000 0.223 395 S C 2.191 176.494 174.600 -0.496 0.000 1.032 395 S CA 1.279 59.105 58.200 -0.623 0.000 1.005 395 S CB -1.024 61.941 63.200 -0.393 0.000 0.867 395 S HN 0.814 nan 8.310 nan 0.000 0.449 396 A N 1.945 124.462 122.820 -0.505 0.000 1.883 396 A HA -0.105 4.374 4.320 0.265 0.000 0.217 396 A C 2.250 179.532 177.584 -0.503 0.000 1.186 396 A CA 1.937 53.574 52.037 -0.667 0.000 0.624 396 A CB -0.626 18.143 19.000 -0.385 0.000 0.822 396 A HN 0.562 nan 8.150 nan 0.000 0.444 397 M N -0.807 118.450 119.600 -0.572 0.000 2.254 397 M HA -0.058 4.581 4.480 0.265 0.000 0.265 397 M C 1.950 177.898 176.300 -0.586 0.000 1.066 397 M CA 1.475 56.274 55.300 -0.835 0.000 1.123 397 M CB -1.349 30.179 32.600 -1.786 0.000 1.388 397 M HN 0.722 nan 8.290 nan 0.000 0.425 398 E N -0.171 119.822 120.200 -0.345 0.000 2.085 398 E HA -0.263 4.246 4.350 0.265 0.000 0.194 398 E C 2.065 178.625 176.600 -0.067 0.000 0.994 398 E CA 1.403 57.750 56.400 -0.088 0.000 0.801 398 E CB -0.253 29.418 29.700 -0.047 0.000 0.743 398 E HN 0.516 nan 8.360 nan 0.000 0.453 399 Y N 1.009 121.151 120.300 -0.264 0.000 2.181 399 Y HA -0.175 4.534 4.550 0.265 0.000 0.288 399 Y C 1.966 177.776 175.900 -0.150 0.000 1.146 399 Y CA 1.619 59.597 58.100 -0.202 0.000 1.164 399 Y CB -0.085 38.179 38.460 -0.326 0.000 0.982 399 Y HN 0.030 nan 8.280 nan 0.000 0.515 400 L N 0.220 121.421 121.223 -0.036 0.000 2.017 400 L HA -0.220 4.279 4.340 0.265 0.000 0.208 400 L C 2.557 179.371 176.870 -0.094 0.000 1.073 400 L CA 1.949 56.782 54.840 -0.012 0.000 0.745 400 L CB -0.754 41.333 42.059 0.048 0.000 0.894 400 L HN 0.336 nan 8.230 nan 0.000 0.432 401 E N 1.035 121.203 120.200 -0.053 0.000 2.070 401 E HA -0.333 4.176 4.350 0.265 0.000 0.197 401 E C 2.216 178.757 176.600 -0.097 0.000 1.004 401 E CA 1.932 58.338 56.400 0.009 0.000 0.805 401 E CB -0.011 29.773 29.700 0.141 0.000 0.744 401 E HN 0.307 nan 8.360 nan 0.000 0.451 402 K N 0.086 120.394 120.400 -0.152 0.000 2.147 402 K HA -0.122 4.357 4.320 0.265 0.000 0.205 402 K C 1.574 177.981 176.600 -0.321 0.000 1.049 402 K CA 1.206 57.374 56.287 -0.199 0.000 0.936 402 K CB 0.186 32.572 32.500 -0.189 0.000 0.722 402 K HN -0.078 nan 8.250 nan 0.000 0.446 403 K N 1.250 121.354 120.400 -0.492 0.000 2.487 403 K HA 0.039 4.519 4.320 0.265 0.000 0.192 403 K C -0.167 175.910 176.600 -0.871 0.000 1.027 403 K CA 0.178 56.004 56.287 -0.769 0.000 1.054 403 K CB -0.142 31.721 32.500 -1.061 0.000 0.824 403 K HN 0.282 nan 8.250 nan 0.000 0.510 404 N N 0.808 119.236 118.700 -0.453 0.000 2.740 404 N HA -0.200 4.699 4.740 0.265 0.000 0.248 404 N C -1.039 174.369 175.510 -0.170 0.000 1.062 404 N CA 0.837 53.732 53.050 -0.258 0.000 0.704 404 N CB -1.435 36.930 38.487 -0.202 0.000 0.968 404 N HN 0.051 nan 8.380 nan 0.000 0.547 405 F N 0.336 120.263 119.950 -0.039 0.000 2.480 405 F HA 0.612 5.296 4.527 0.263 0.000 0.329 405 F C 0.991 176.781 175.800 -0.017 0.000 1.091 405 F CA -1.447 56.529 58.000 -0.040 0.000 0.972 405 F CB 1.283 40.246 39.000 -0.061 0.000 1.150 405 F HN -0.048 nan 8.300 nan 0.000 0.467 406 I N -0.482 120.187 120.570 0.166 0.000 2.562 406 I HA 0.475 4.805 4.170 0.265 0.000 0.301 406 I C 0.482 176.613 176.117 0.022 0.000 1.003 406 I CA -0.457 60.897 61.300 0.091 0.000 1.127 406 I CB 1.343 39.364 38.000 0.035 0.000 1.304 406 I HN 0.885 nan 8.210 nan 0.000 0.446 407 H N 3.289 122.351 119.070 -0.014 0.000 2.361 407 H HA 0.271 4.985 4.556 0.264 0.000 0.308 407 H C 1.440 176.720 175.328 -0.081 0.000 1.053 407 H CA 1.813 57.833 56.048 -0.047 0.000 1.377 407 H CB 0.389 30.144 29.762 -0.012 0.000 1.434 407 H HN 0.824 nan 8.280 nan 0.000 0.548 408 R N -0.469 120.136 120.500 0.175 0.000 3.840 408 R HA -0.161 4.338 4.340 0.265 0.000 0.464 408 R C -0.640 175.751 176.300 0.152 0.000 0.986 408 R CA 1.187 57.309 56.100 0.037 0.000 1.305 408 R CB -1.449 28.650 30.300 -0.335 0.000 1.950 408 R HN 0.317 nan 8.270 nan 0.000 0.526 409 D N 0.272 120.910 120.400 0.397 0.000 3.256 409 D HA 0.144 4.943 4.640 0.265 0.000 0.332 409 D C -1.245 175.188 176.300 0.222 0.000 1.327 409 D CA -0.393 53.770 54.000 0.271 0.000 0.735 409 D CB 0.324 41.219 40.800 0.159 0.000 1.280 409 D HN -0.007 nan 8.370 nan 0.000 0.572 410 L N 1.678 122.962 121.223 0.101 0.000 2.360 410 L HA 0.719 5.218 4.340 0.265 0.000 0.276 410 L C -0.397 176.510 176.870 0.061 0.000 1.121 410 L CA 0.211 55.007 54.840 -0.073 0.000 0.845 410 L CB 0.544 42.602 42.059 -0.002 0.000 1.143 410 L HN 0.279 nan 8.230 nan 0.000 0.452 411 A N 3.735 126.549 122.820 -0.011 0.000 2.569 411 A HA 0.631 5.110 4.320 0.265 0.000 0.292 411 A C 0.379 177.977 177.584 0.023 0.000 1.032 411 A CA -0.130 51.877 52.037 -0.050 0.000 0.669 411 A CB -0.051 18.583 19.000 -0.610 0.000 1.290 411 A HN 1.030 nan 8.150 nan 0.000 0.422 412 A N 0.734 123.627 122.820 0.123 0.000 1.978 412 A HA -0.140 4.340 4.320 0.265 0.000 0.220 412 A C 1.908 179.540 177.584 0.081 0.000 1.170 412 A CA 2.063 54.166 52.037 0.111 0.000 0.636 412 A CB -0.632 18.470 19.000 0.170 0.000 0.810 412 A HN 1.188 nan 8.150 nan 0.000 0.448 413 R N -0.900 119.631 120.500 0.052 0.000 2.241 413 R HA -0.016 4.483 4.340 0.265 0.000 0.224 413 R C 0.225 176.627 176.300 0.169 0.000 1.101 413 R CA 1.505 57.659 56.100 0.090 0.000 0.995 413 R CB -0.374 29.934 30.300 0.014 0.000 0.870 413 R HN 0.341 nan 8.270 nan 0.000 0.463 414 N N -0.059 118.693 118.700 0.087 0.000 2.234 414 N HA 0.138 5.037 4.740 0.265 0.000 0.227 414 N C -0.979 174.538 175.510 0.012 0.000 1.151 414 N CA -0.161 52.935 53.050 0.077 0.000 0.865 414 N CB 0.753 39.300 38.487 0.099 0.000 1.066 414 N HN 0.132 nan 8.380 nan 0.000 0.515 415 C N 1.217 120.523 119.300 0.009 0.000 2.411 415 C HA 0.598 5.217 4.460 0.265 0.000 0.330 415 C C -0.359 174.611 174.990 -0.033 0.000 1.224 415 C CA -0.891 58.109 59.018 -0.031 0.000 1.770 415 C CB 1.348 29.069 27.740 -0.032 0.000 2.297 415 C HN 0.123 nan 8.230 nan 0.000 0.507 416 L N 2.828 124.004 121.223 -0.077 0.000 2.354 416 L HA 0.703 5.202 4.340 0.265 0.000 0.269 416 L C -0.220 176.576 176.870 -0.124 0.000 1.005 416 L CA -0.474 54.312 54.840 -0.091 0.000 0.819 416 L CB 1.481 43.463 42.059 -0.129 0.000 1.311 416 L HN 0.397 nan 8.230 nan 0.000 0.423 417 V N 0.994 120.830 119.914 -0.129 0.000 2.483 417 V HA 0.869 5.148 4.120 0.265 0.000 0.295 417 V C 0.578 176.627 176.094 -0.075 0.000 1.035 417 V CA -0.395 61.793 62.300 -0.186 0.000 0.896 417 V CB 1.577 33.119 31.823 -0.468 0.000 0.986 417 V HN 0.965 nan 8.190 nan 0.000 0.447 418 G N 2.299 111.070 108.800 -0.048 0.000 3.107 418 G HA2 0.562 4.681 3.960 0.265 0.000 0.232 418 G HA3 0.562 4.681 3.960 0.265 0.000 0.232 418 G C -0.708 174.304 174.900 0.188 0.000 1.339 418 G CA -0.614 44.498 45.100 0.022 0.000 1.033 418 G HN 0.630 nan 8.290 nan 0.000 0.567 419 E N -0.418 119.874 120.200 0.153 0.000 2.392 419 E HA 0.152 4.661 4.350 0.265 0.000 0.264 419 E C 0.020 176.644 176.600 0.040 0.000 1.024 419 E CA 0.469 56.976 56.400 0.179 0.000 0.903 419 E CB 0.109 29.878 29.700 0.115 0.000 0.963 419 E HN 0.506 nan 8.360 nan 0.000 0.432 420 N N 3.036 121.699 118.700 -0.061 0.000 2.735 420 N HA -0.229 4.670 4.740 0.265 0.000 0.248 420 N C -0.911 174.601 175.510 0.003 0.000 1.083 420 N CA 0.496 53.480 53.050 -0.109 0.000 0.703 420 N CB -0.957 37.533 38.487 0.005 0.000 1.005 420 N HN 0.612 nan 8.380 nan 0.000 0.550 421 H N -4.492 114.638 119.070 0.099 0.000 2.899 421 H HA -0.149 4.566 4.556 0.265 0.000 0.282 421 H C -0.030 175.284 175.328 -0.023 0.000 1.198 421 H CA 1.047 57.125 56.048 0.051 0.000 1.140 421 H CB -2.024 27.852 29.762 0.190 0.000 1.317 421 H HN 0.235 nan 8.280 nan 0.000 0.375 422 V N 1.199 121.139 119.914 0.043 0.000 2.655 422 V HA 0.177 4.456 4.120 0.265 0.000 0.300 422 V C 1.017 177.024 176.094 -0.144 0.000 1.044 422 V CA 0.039 62.303 62.300 -0.061 0.000 1.095 422 V CB 1.772 33.579 31.823 -0.028 0.000 0.952 422 V HN 0.126 nan 8.190 nan 0.000 0.485 423 V N 5.810 125.599 119.914 -0.208 0.000 2.604 423 V HA 0.529 4.809 4.120 0.265 0.000 0.305 423 V C -0.194 175.806 176.094 -0.157 0.000 1.043 423 V CA -0.980 61.207 62.300 -0.188 0.000 0.888 423 V CB 2.018 33.713 31.823 -0.213 0.000 0.995 423 V HN 0.843 nan 8.190 nan 0.000 0.429 424 K N 3.008 123.326 120.400 -0.136 0.000 2.378 424 K HA 0.670 5.149 4.320 0.265 0.000 0.252 424 K C -1.310 175.219 176.600 -0.120 0.000 0.931 424 K CA -0.798 55.414 56.287 -0.125 0.000 0.794 424 K CB 2.733 35.156 32.500 -0.128 0.000 1.181 424 K HN 0.413 nan 8.250 nan 0.000 0.425 425 V N 2.362 122.206 119.914 -0.116 0.000 2.498 425 V HA 0.192 4.471 4.120 0.265 0.000 0.279 425 V C 0.518 176.560 176.094 -0.086 0.000 1.048 425 V CA -0.697 61.546 62.300 -0.096 0.000 0.967 425 V CB 1.072 32.826 31.823 -0.115 0.000 0.988 425 V HN 0.918 nan 8.190 nan 0.000 0.473 426 A N 3.828 126.614 122.820 -0.058 0.000 2.531 426 A HA 0.369 4.848 4.320 0.265 0.000 0.236 426 A C 0.507 178.033 177.584 -0.097 0.000 1.062 426 A CA 0.226 52.192 52.037 -0.118 0.000 0.760 426 A CB -0.085 18.864 19.000 -0.085 0.000 0.995 426 A HN 1.065 nan 8.150 nan 0.000 0.501 427 D N 0.127 120.331 120.400 -0.327 0.000 2.692 427 D HA 0.246 5.045 4.640 0.265 0.000 0.290 427 D C -0.617 175.423 176.300 -0.434 0.000 1.455 427 D CA -0.367 53.428 54.000 -0.342 0.000 0.796 427 D CB -0.579 40.049 40.800 -0.286 0.000 1.131 427 D HN 0.207 nan 8.370 nan 0.000 0.467 428 F N 1.346 121.147 119.950 -0.250 0.000 2.440 428 F HA 0.480 5.165 4.527 0.264 0.000 0.323 428 F C 2.099 177.712 175.800 -0.310 0.000 1.192 428 F CA 0.673 58.513 58.000 -0.267 0.000 1.252 428 F CB 0.638 39.510 39.000 -0.213 0.000 1.214 428 F HN 0.175 nan 8.300 nan 0.000 0.578 429 G N 1.096 109.852 108.800 -0.074 0.000 2.160 429 G HA2 -0.269 3.850 3.960 0.265 0.000 0.251 429 G HA3 -0.269 3.850 3.960 0.265 0.000 0.251 429 G C -0.118 174.622 174.900 -0.268 0.000 1.008 429 G CA -0.077 44.926 45.100 -0.163 0.000 0.724 429 G HN 0.487 nan 8.290 nan 0.000 0.514 430 L N -0.037 121.006 121.223 -0.300 0.000 2.456 430 L HA 0.678 5.177 4.340 0.265 0.000 0.257 430 L C 0.649 177.362 176.870 -0.263 0.000 1.162 430 L CA -0.366 54.283 54.840 -0.319 0.000 0.808 430 L CB 1.478 43.313 42.059 -0.373 0.000 1.136 430 L HN 0.158 nan 8.230 nan 0.000 0.466 431 S N -0.251 115.324 115.700 -0.207 0.000 2.549 431 S HA 0.483 5.112 4.470 0.265 0.000 0.280 431 S C -0.744 173.889 174.600 0.054 0.000 1.109 431 S CA -0.874 57.264 58.200 -0.102 0.000 0.905 431 S CB 2.056 65.157 63.200 -0.164 0.000 1.081 431 S HN 0.432 nan 8.310 nan 0.000 0.477 432 R N 0.987 121.566 120.500 0.133 0.000 2.543 432 R HA 0.542 5.041 4.340 0.265 0.000 0.277 432 R C -1.095 175.319 176.300 0.190 0.000 1.074 432 R CA -0.357 55.898 56.100 0.258 0.000 1.076 432 R CB 0.232 30.660 30.300 0.213 0.000 0.993 432 R HN 0.387 nan 8.270 nan 0.000 0.459 433 L N 3.065 124.385 121.223 0.162 0.000 3.141 433 L HA 0.167 4.666 4.340 0.265 0.000 0.254 433 L C -1.117 175.796 176.870 0.072 0.000 0.951 433 L CA -0.232 54.686 54.840 0.129 0.000 1.138 433 L CB 1.503 43.655 42.059 0.155 0.000 1.685 433 L HN 0.541 nan 8.230 nan 0.000 0.556 434 M N 2.095 121.722 119.600 0.046 0.000 2.250 434 M HA 0.242 4.881 4.480 0.265 0.000 0.325 434 M C 0.792 177.104 176.300 0.019 0.000 1.084 434 M CA 0.243 55.548 55.300 0.010 0.000 1.161 434 M CB 0.285 32.888 32.600 0.005 0.000 1.481 434 M HN 0.759 nan 8.290 nan 0.000 0.449 435 T N -1.120 113.434 114.554 0.001 0.000 2.916 435 T HA 0.450 4.959 4.350 0.265 0.000 0.303 435 T C 1.165 175.873 174.700 0.013 0.000 1.025 435 T CA 0.121 62.228 62.100 0.012 0.000 1.142 435 T CB 0.717 69.585 68.868 0.000 0.000 0.947 435 T HN 1.004 nan 8.240 nan 0.000 0.544 436 G N 1.578 110.391 108.800 0.021 0.000 2.175 436 G HA2 -0.185 3.934 3.960 0.265 0.000 0.244 436 G HA3 -0.185 3.934 3.960 0.265 0.000 0.244 436 G C -0.235 174.681 174.900 0.027 0.000 0.982 436 G CA 0.073 45.184 45.100 0.019 0.000 0.641 436 G HN 0.909 nan 8.290 nan 0.000 0.527 437 D N -0.471 119.953 120.400 0.041 0.000 2.340 437 D HA 0.769 5.568 4.640 0.265 0.000 0.243 437 D C -0.005 176.343 176.300 0.080 0.000 0.988 437 D CA 0.516 54.549 54.000 0.055 0.000 0.959 437 D CB 1.912 42.748 40.800 0.060 0.000 1.226 437 D HN 0.125 nan 8.370 nan 0.000 0.509 438 T N 0.495 115.105 114.554 0.094 0.000 2.900 438 T HA 0.431 4.940 4.350 0.265 0.000 0.295 438 T C -1.597 173.217 174.700 0.189 0.000 1.044 438 T CA -0.592 61.589 62.100 0.136 0.000 0.995 438 T CB 0.438 69.363 68.868 0.094 0.000 1.072 438 T HN 0.288 nan 8.240 nan 0.000 0.473 439 Y N 2.851 123.223 120.300 0.120 0.000 2.328 439 Y HA 0.560 5.268 4.550 0.263 0.000 0.337 439 Y C -0.219 175.795 175.900 0.190 0.000 1.008 439 Y CA -0.424 57.755 58.100 0.131 0.000 1.129 439 Y CB 1.329 39.864 38.460 0.125 0.000 1.185 439 Y HN 0.598 nan 8.280 nan 0.000 0.476 440 T N 6.706 121.181 114.554 -0.131 0.000 2.770 440 T HA 0.602 5.111 4.350 0.265 0.000 0.297 440 T C -0.139 174.472 174.700 -0.147 0.000 0.997 440 T CA -0.521 61.578 62.100 -0.001 0.000 0.949 440 T CB 0.611 69.476 68.868 -0.004 0.000 0.941 440 T HN 0.828 nan 8.240 nan 0.000 0.457 441 A N 2.761 125.707 122.820 0.209 0.000 2.407 441 A HA 0.596 5.075 4.320 0.265 0.000 0.248 441 A C 0.813 178.508 177.584 0.186 0.000 1.082 441 A CA -0.330 51.856 52.037 0.248 0.000 0.785 441 A CB -0.549 18.792 19.000 0.569 0.000 1.020 441 A HN 1.139 nan 8.150 nan 0.000 0.489 442 H N -0.103 119.032 119.070 0.109 0.000 2.913 442 H HA 0.474 5.189 4.556 0.265 0.000 0.365 442 H C 0.938 176.316 175.328 0.083 0.000 1.155 442 H CA -0.042 56.047 56.048 0.068 0.000 1.417 442 H CB 0.048 29.834 29.762 0.040 0.000 1.386 442 H HN 1.754 nan 8.280 nan 0.000 0.614 443 A N 0.672 123.521 122.820 0.049 0.000 2.498 443 A HA 0.483 4.962 4.320 0.265 0.000 0.239 443 A C 2.123 179.706 177.584 -0.002 0.000 1.068 443 A CA 0.785 52.841 52.037 0.032 0.000 0.766 443 A CB -0.864 18.148 19.000 0.019 0.000 1.003 443 A HN 2.713 nan 8.150 nan 0.000 0.497 444 G N 0.381 109.160 108.800 -0.035 0.000 2.155 444 G HA2 0.123 4.242 3.960 0.265 0.000 0.257 444 G HA3 0.123 4.242 3.960 0.265 0.000 0.257 444 G C 0.576 175.398 174.900 -0.130 0.000 0.983 444 G CA 0.568 45.621 45.100 -0.078 0.000 0.676 444 G HN 2.215 nan 8.290 nan 0.000 0.528 445 A N -0.240 122.490 122.820 -0.150 0.000 2.440 445 A HA 0.621 5.100 4.320 0.265 0.000 0.251 445 A C 0.509 177.682 177.584 -0.685 0.000 1.089 445 A CA 0.502 52.402 52.037 -0.229 0.000 0.779 445 A CB 0.351 19.362 19.000 0.019 0.000 1.022 445 A HN 0.448 nan 8.150 nan 0.000 0.492 446 K N 1.545 121.654 120.400 -0.486 0.000 2.235 446 K HA 0.591 5.070 4.320 0.265 0.000 0.266 446 K C -1.380 175.050 176.600 -0.282 0.000 0.980 446 K CA -0.094 55.921 56.287 -0.453 0.000 0.849 446 K CB 1.230 33.629 32.500 -0.167 0.000 1.098 446 K HN 0.533 nan 8.250 nan 0.000 0.445 447 F N 2.142 122.162 119.950 0.116 0.000 2.575 447 F HA 0.399 5.075 4.527 0.249 0.000 0.330 447 F C -1.869 174.023 175.800 0.153 0.000 1.056 447 F CA -3.070 55.024 58.000 0.156 0.000 0.964 447 F CB 0.472 39.616 39.000 0.239 0.000 1.258 447 F HN 0.366 nan 8.300 nan 0.000 0.484 448 P HA 0.154 nan 4.420 nan 0.000 0.268 448 P C 0.994 178.576 177.300 0.470 0.000 1.541 448 P CA -0.003 63.312 63.100 0.358 0.000 1.093 448 P CB 0.169 32.012 31.700 0.237 0.000 1.551 449 I N 2.732 123.517 120.570 0.358 0.000 2.113 449 I HA -0.271 4.058 4.170 0.265 0.000 0.242 449 I C 1.849 178.098 176.117 0.219 0.000 1.064 449 I CA 1.800 63.253 61.300 0.255 0.000 1.320 449 I CB -1.119 36.968 38.000 0.145 0.000 1.028 449 I HN 0.342 nan 8.210 nan 0.000 0.406 450 K N -1.015 119.530 120.400 0.241 0.000 2.515 450 K HA -0.137 4.342 4.320 0.265 0.000 0.196 450 K C 1.543 178.141 176.600 -0.003 0.000 1.038 450 K CA 0.635 56.933 56.287 0.018 0.000 0.967 450 K CB -0.023 32.402 32.500 -0.125 0.000 0.780 450 K HN 0.482 nan 8.250 nan 0.000 0.483 451 W N 1.138 122.586 121.300 0.247 0.000 3.127 451 W HA 0.127 4.943 4.660 0.261 0.000 0.344 451 W C -0.163 176.552 176.519 0.328 0.000 1.151 451 W CA -0.222 57.316 57.345 0.321 0.000 1.765 451 W CB 0.651 30.275 29.460 0.274 0.000 1.085 451 W HN -0.205 nan 8.180 nan 0.000 0.596 452 T N 1.285 116.035 114.554 0.327 0.000 2.795 452 T HA 0.519 5.028 4.350 0.265 0.000 0.282 452 T C 0.382 174.837 174.700 -0.409 0.000 0.980 452 T CA -0.321 61.818 62.100 0.065 0.000 1.012 452 T CB 2.064 70.983 68.868 0.084 0.000 0.936 452 T HN -0.024 nan 8.240 nan 0.000 0.457 453 A N 5.215 127.619 122.820 -0.693 0.000 2.466 453 A HA 0.377 4.856 4.320 0.265 0.000 0.238 453 A C -1.024 175.979 177.584 -0.969 0.000 1.074 453 A CA -1.087 50.152 52.037 -1.330 0.000 0.774 453 A CB -0.131 18.412 19.000 -0.761 0.000 1.015 453 A HN 0.524 nan 8.150 nan 0.000 0.498 454 P HA -0.209 nan 4.420 nan 0.000 0.216 454 P C 1.240 178.239 177.300 -0.500 0.000 1.150 454 P CA 1.706 64.430 63.100 -0.627 0.000 0.837 454 P CB 0.020 31.181 31.700 -0.898 0.000 0.786 455 E N 0.013 119.846 120.200 -0.611 0.000 2.150 455 E HA -0.088 4.421 4.350 0.265 0.000 0.193 455 E C 1.619 177.953 176.600 -0.443 0.000 0.985 455 E CA 1.282 57.419 56.400 -0.438 0.000 0.814 455 E CB -1.138 28.416 29.700 -0.243 0.000 0.752 455 E HN 0.172 nan 8.360 nan 0.000 0.466 456 S N 1.499 116.844 115.700 -0.592 0.000 2.371 456 S HA 0.020 4.649 4.470 0.265 0.000 0.224 456 S C 2.213 176.521 174.600 -0.487 0.000 1.029 456 S CA 0.850 58.549 58.200 -0.835 0.000 0.978 456 S CB -0.314 62.057 63.200 -1.382 0.000 0.833 456 S HN 0.182 nan 8.310 nan 0.000 0.466 457 L N 1.135 122.143 121.223 -0.358 0.000 2.042 457 L HA -0.148 4.351 4.340 0.265 0.000 0.210 457 L C 2.756 179.456 176.870 -0.284 0.000 1.076 457 L CA 1.437 56.179 54.840 -0.162 0.000 0.749 457 L CB -0.618 41.384 42.059 -0.094 0.000 0.893 457 L HN 0.357 nan 8.230 nan 0.000 0.432 458 A N -1.465 121.014 122.820 -0.568 0.000 1.975 458 A HA -0.081 4.398 4.320 0.265 0.000 0.215 458 A C 1.277 178.489 177.584 -0.620 0.000 1.170 458 A CA 0.998 52.506 52.037 -0.882 0.000 0.656 458 A CB -0.161 17.976 19.000 -1.439 0.000 0.821 458 A HN 0.487 nan 8.150 nan 0.000 0.449 459 Y N -2.335 117.903 120.300 -0.104 0.000 2.610 459 Y HA 0.276 4.814 4.550 -0.020 0.000 0.254 459 Y C 0.478 176.374 175.900 -0.006 0.000 1.110 459 Y CA -1.033 57.033 58.100 -0.056 0.000 1.238 459 Y CB -0.306 38.112 38.460 -0.070 0.000 1.322 459 Y HN 0.285 nan 8.280 nan 0.000 0.547 460 N N 0.056 118.821 118.700 0.110 0.000 2.741 460 N HA -0.161 4.738 4.740 0.265 0.000 0.250 460 N C -0.695 174.911 175.510 0.160 0.000 1.115 460 N CA 1.423 54.620 53.050 0.244 0.000 0.724 460 N CB -1.524 37.179 38.487 0.360 0.000 1.090 460 N HN 0.187 nan 8.380 nan 0.000 0.558 461 T N 0.765 115.263 114.554 -0.094 0.000 2.733 461 T HA 0.540 5.049 4.350 0.265 0.000 0.294 461 T C 0.026 174.560 174.700 -0.277 0.000 0.956 461 T CA -0.175 61.905 62.100 -0.033 0.000 0.987 461 T CB 0.271 69.153 68.868 0.023 0.000 0.920 461 T HN 0.060 nan 8.240 nan 0.000 0.470 462 F N 1.832 121.836 119.950 0.090 0.000 2.538 462 F HA 0.722 5.417 4.527 0.280 0.000 0.325 462 F C 0.842 176.692 175.800 0.084 0.000 1.066 462 F CA -0.675 57.356 58.000 0.052 0.000 0.946 462 F CB 2.018 41.036 39.000 0.029 0.000 1.199 462 F HN 0.596 nan 8.300 nan 0.000 0.473 463 S N 0.913 116.746 115.700 0.222 0.000 2.672 463 S HA 0.357 4.986 4.470 0.265 0.000 0.271 463 S C 0.087 174.787 174.600 0.168 0.000 1.171 463 S CA -0.728 57.570 58.200 0.163 0.000 0.817 463 S CB 1.016 64.274 63.200 0.097 0.000 1.150 463 S HN 0.563 nan 8.310 nan 0.000 0.478 464 I N 1.417 122.076 120.570 0.149 0.000 2.335 464 I HA -0.053 4.276 4.170 0.265 0.000 0.251 464 I C 1.929 178.135 176.117 0.149 0.000 1.129 464 I CA 1.719 63.133 61.300 0.190 0.000 1.402 464 I CB -0.448 37.650 38.000 0.164 0.000 1.069 464 I HN 0.622 nan 8.210 nan 0.000 0.424 465 K N 0.227 120.675 120.400 0.080 0.000 2.288 465 K HA 0.031 4.510 4.320 0.265 0.000 0.201 465 K C 2.247 178.916 176.600 0.115 0.000 1.048 465 K CA 1.238 57.550 56.287 0.041 0.000 0.956 465 K CB -0.571 31.939 32.500 0.017 0.000 0.746 465 K HN 0.569 nan 8.250 nan 0.000 0.461 466 S N 0.945 116.723 115.700 0.130 0.000 2.414 466 S HA -0.086 4.543 4.470 0.265 0.000 0.227 466 S C 1.457 176.242 174.600 0.308 0.000 1.022 466 S CA 0.778 59.071 58.200 0.154 0.000 0.958 466 S CB -0.105 63.104 63.200 0.016 0.000 0.797 466 S HN 0.094 nan 8.310 nan 0.000 0.493 467 D N 1.906 122.504 120.400 0.330 0.000 2.123 467 D HA -0.053 4.746 4.640 0.265 0.000 0.196 467 D C 2.097 178.717 176.300 0.534 0.000 0.992 467 D CA 1.010 55.279 54.000 0.448 0.000 0.833 467 D CB -0.601 40.500 40.800 0.503 0.000 0.954 467 D HN 0.312 nan 8.370 nan 0.000 0.455 468 V N 0.879 120.931 119.914 0.231 0.000 2.332 468 V HA -0.217 4.062 4.120 0.265 0.000 0.248 468 V C 2.183 178.438 176.094 0.268 0.000 1.055 468 V CA 1.410 63.671 62.300 -0.064 0.000 1.038 468 V CB -0.500 31.084 31.823 -0.399 0.000 0.651 468 V HN 0.396 nan 8.190 nan 0.000 0.450 469 W N 1.204 122.607 121.300 0.171 0.000 2.333 469 W HA -0.282 4.551 4.660 0.289 0.000 0.316 469 W C 2.537 179.300 176.519 0.407 0.000 1.215 469 W CA 2.667 60.188 57.345 0.293 0.000 1.278 469 W CB -0.648 28.938 29.460 0.209 0.000 1.154 469 W HN 0.300 nan 8.180 nan 0.000 0.486 470 A N 0.231 123.488 122.820 0.729 0.000 1.908 470 A HA -0.272 4.207 4.320 0.265 0.000 0.218 470 A C 1.957 179.868 177.584 0.545 0.000 1.181 470 A CA 1.823 54.258 52.037 0.664 0.000 0.627 470 A CB -1.653 17.689 19.000 0.571 0.000 0.818 470 A HN 0.403 nan 8.150 nan 0.000 0.445 471 F N 1.191 121.376 119.950 0.391 0.000 2.126 471 F HA -0.073 4.612 4.527 0.263 0.000 0.299 471 F C 2.312 178.249 175.800 0.227 0.000 1.096 471 F CA 1.561 59.760 58.000 0.330 0.000 1.255 471 F CB -0.725 38.547 39.000 0.453 0.000 0.997 471 F HN 0.208 nan 8.300 nan 0.000 0.479 472 G N -0.037 108.797 108.800 0.056 0.000 2.469 472 G HA2 -0.247 3.872 3.960 0.265 0.000 0.219 472 G HA3 -0.247 3.872 3.960 0.265 0.000 0.219 472 G C 1.723 176.682 174.900 0.099 0.000 1.150 472 G CA 1.341 46.272 45.100 -0.282 0.000 0.763 472 G HN 0.362 nan 8.290 nan 0.000 0.561 473 V N 0.781 120.937 119.914 0.404 0.000 2.358 473 V HA -0.125 4.154 4.120 0.265 0.000 0.246 473 V C 2.653 178.921 176.094 0.289 0.000 1.047 473 V CA 1.554 64.042 62.300 0.314 0.000 1.035 473 V CB -0.543 31.290 31.823 0.017 0.000 0.658 473 V HN 0.364 nan 8.190 nan 0.000 0.452 474 L N 0.015 121.393 121.223 0.258 0.000 2.042 474 L HA -0.160 4.339 4.340 0.265 0.000 0.210 474 L C 2.201 179.060 176.870 -0.019 0.000 1.076 474 L CA 1.944 56.886 54.840 0.171 0.000 0.749 474 L CB -0.862 41.240 42.059 0.073 0.000 0.893 474 L HN 0.284 nan 8.230 nan 0.000 0.432 475 L N -1.396 119.681 121.223 -0.244 0.000 2.079 475 L HA -0.216 4.283 4.340 0.265 0.000 0.210 475 L C 2.244 179.119 176.870 0.008 0.000 1.081 475 L CA 1.980 56.690 54.840 -0.217 0.000 0.752 475 L CB -0.921 40.950 42.059 -0.312 0.000 0.896 475 L HN 0.571 nan 8.230 nan 0.000 0.433 476 W N 0.562 121.840 121.300 -0.036 0.000 2.388 476 W HA -0.155 4.667 4.660 0.270 0.000 0.294 476 W C 2.312 178.839 176.519 0.013 0.000 1.212 476 W CA 1.750 59.118 57.345 0.038 0.000 1.271 476 W CB 0.066 29.613 29.460 0.144 0.000 1.126 476 W HN 0.208 nan 8.180 nan 0.000 0.535 477 E N 0.161 120.547 120.200 0.310 0.000 2.077 477 E HA -0.251 4.258 4.350 0.265 0.000 0.193 477 E C 2.090 178.663 176.600 -0.045 0.000 0.989 477 E CA 1.814 58.327 56.400 0.188 0.000 0.800 477 E CB -0.467 29.424 29.700 0.318 0.000 0.746 477 E HN 0.368 nan 8.360 nan 0.000 0.452 478 I N 1.146 121.671 120.570 -0.076 0.000 2.179 478 I HA -0.262 4.067 4.170 0.265 0.000 0.242 478 I C 2.572 178.489 176.117 -0.334 0.000 1.088 478 I CA 0.967 62.154 61.300 -0.188 0.000 1.357 478 I CB -0.330 37.570 38.000 -0.168 0.000 1.051 478 I HN 0.074 nan 8.210 nan 0.000 0.409 479 A N 0.474 123.121 122.820 -0.288 0.000 1.978 479 A HA -0.216 4.263 4.320 0.265 0.000 0.220 479 A C 2.221 179.589 177.584 -0.360 0.000 1.170 479 A CA 2.336 54.187 52.037 -0.311 0.000 0.636 479 A CB -1.025 17.824 19.000 -0.251 0.000 0.810 479 A HN 0.549 nan 8.150 nan 0.000 0.448 480 T N -6.741 107.544 114.554 -0.448 0.000 3.122 480 T HA 0.248 4.758 4.350 0.265 0.000 0.250 480 T C 0.317 174.993 174.700 -0.040 0.000 1.067 480 T CA 0.253 62.140 62.100 -0.356 0.000 0.966 480 T CB -0.635 67.778 68.868 -0.758 0.000 1.002 480 T HN 0.540 nan 8.240 nan 0.000 0.542 481 Y N 1.107 121.320 120.300 -0.145 0.000 3.589 481 Y HA -0.126 4.584 4.550 0.266 0.000 0.218 481 Y C 1.342 177.226 175.900 -0.027 0.000 1.234 481 Y CA 0.875 58.936 58.100 -0.065 0.000 1.576 481 Y CB -2.006 36.418 38.460 -0.061 0.000 1.487 481 Y HN 0.752 nan 8.280 nan 0.000 0.616 482 G N -1.108 107.730 108.800 0.063 0.000 2.207 482 G HA2 -0.230 3.889 3.960 0.265 0.000 0.216 482 G HA3 -0.230 3.889 3.960 0.265 0.000 0.216 482 G C 0.098 175.086 174.900 0.147 0.000 1.053 482 G CA -0.125 45.050 45.100 0.124 0.000 0.764 482 G HN 0.197 nan 8.290 nan 0.000 0.495 483 M N 0.549 120.208 119.600 0.098 0.000 2.198 483 M HA 0.349 4.988 4.480 0.265 0.000 0.315 483 M C 1.026 177.553 176.300 0.378 0.000 1.134 483 M CA 0.195 55.601 55.300 0.176 0.000 1.171 483 M CB 0.720 33.367 32.600 0.078 0.000 1.413 483 M HN 0.169 nan 8.290 nan 0.000 0.467 484 S N 2.896 118.798 115.700 0.336 0.000 2.513 484 S HA 0.400 5.029 4.470 0.265 0.000 0.276 484 S C -2.108 172.612 174.600 0.201 0.000 1.254 484 S CA -1.025 57.352 58.200 0.296 0.000 1.053 484 S CB 0.513 63.842 63.200 0.215 0.000 0.958 484 S HN 0.389 nan 8.310 nan 0.000 0.491 485 P HA 0.142 nan 4.420 nan 0.000 0.274 485 P C -0.833 176.254 177.300 -0.354 0.000 1.237 485 P CA -0.253 62.474 63.100 -0.623 0.000 0.793 485 P CB -0.051 31.139 31.700 -0.851 0.000 0.977 486 Y N -2.002 117.981 120.300 -0.528 0.000 3.037 486 Y HA -0.169 4.543 4.550 0.270 0.000 0.204 486 Y C -1.502 174.306 175.900 -0.153 0.000 1.275 486 Y CA -0.190 57.722 58.100 -0.313 0.000 1.066 486 Y CB -2.605 35.680 38.460 -0.291 0.000 1.305 486 Y HN 0.377 nan 8.280 nan 0.000 0.499 487 P HA 0.187 nan 4.420 nan 0.000 0.268 487 P C 1.208 178.533 177.300 0.043 0.000 1.204 487 P CA 1.589 64.720 63.100 0.051 0.000 0.768 487 P CB 1.379 33.126 31.700 0.078 0.000 0.842 488 G N 2.701 111.526 108.800 0.041 0.000 2.179 488 G HA2 -0.202 3.917 3.960 0.265 0.000 0.260 488 G HA3 -0.202 3.917 3.960 0.265 0.000 0.260 488 G C 0.116 175.025 174.900 0.015 0.000 0.977 488 G CA -0.356 44.760 45.100 0.026 0.000 0.641 488 G HN 0.495 nan 8.290 nan 0.000 0.533 489 I N 1.971 122.552 120.570 0.019 0.000 2.325 489 I HA 0.331 4.660 4.170 0.265 0.000 0.291 489 I C -0.031 176.078 176.117 -0.013 0.000 1.019 489 I CA -1.188 60.108 61.300 -0.007 0.000 1.302 489 I CB 0.926 38.916 38.000 -0.017 0.000 1.401 489 I HN -0.046 nan 8.210 nan 0.000 0.485 490 D N 5.523 125.913 120.400 -0.017 0.000 2.399 490 D HA 0.134 4.933 4.640 0.265 0.000 0.241 490 D C 1.505 177.791 176.300 -0.024 0.000 1.133 490 D CA -0.218 53.776 54.000 -0.010 0.000 0.890 490 D CB 1.387 42.183 40.800 -0.007 0.000 1.201 490 D HN 0.342 nan 8.370 nan 0.000 0.432 491 L N 0.858 122.077 121.223 -0.007 0.000 2.127 491 L HA -0.183 4.316 4.340 0.265 0.000 0.211 491 L C 2.107 178.969 176.870 -0.013 0.000 1.089 491 L CA 0.926 55.760 54.840 -0.009 0.000 0.757 491 L CB -0.312 41.760 42.059 0.023 0.000 0.899 491 L HN 0.268 nan 8.230 nan 0.000 0.434 492 S N -0.536 115.160 115.700 -0.007 0.000 2.469 492 S HA -0.186 4.443 4.470 0.265 0.000 0.238 492 S C 2.134 176.734 174.600 0.001 0.000 0.998 492 S CA 1.428 59.627 58.200 -0.002 0.000 0.957 492 S CB -0.194 63.005 63.200 -0.002 0.000 0.764 492 S HN 0.672 nan 8.310 nan 0.000 0.514 493 Q N -0.161 119.628 119.800 -0.018 0.000 2.281 493 Q HA 0.378 4.878 4.340 0.265 0.000 0.215 493 Q C 1.992 177.962 176.000 -0.051 0.000 0.867 493 Q CA 0.316 56.106 55.803 -0.022 0.000 0.940 493 Q CB -0.705 28.012 28.738 -0.035 0.000 1.111 493 Q HN 0.463 nan 8.270 nan 0.000 0.513 494 V N -0.473 119.388 119.914 -0.088 0.000 2.358 494 V HA -0.217 4.062 4.120 0.265 0.000 0.246 494 V C 2.235 178.262 176.094 -0.112 0.000 1.047 494 V CA 1.894 64.072 62.300 -0.204 0.000 1.035 494 V CB -0.653 30.993 31.823 -0.296 0.000 0.658 494 V HN 0.798 nan 8.190 nan 0.000 0.452 495 Y N 1.581 121.814 120.300 -0.113 0.000 2.128 495 Y HA -0.263 4.462 4.550 0.291 0.000 0.284 495 Y C 2.450 178.350 175.900 -0.001 0.000 1.154 495 Y CA 2.134 60.198 58.100 -0.060 0.000 1.149 495 Y CB -0.362 38.061 38.460 -0.061 0.000 0.976 495 Y HN 0.327 nan 8.280 nan 0.000 0.505 496 D N 0.063 120.504 120.400 0.068 0.000 2.117 496 D HA -0.191 4.608 4.640 0.265 0.000 0.197 496 D C 2.202 178.488 176.300 -0.023 0.000 0.987 496 D CA 1.307 55.318 54.000 0.018 0.000 0.829 496 D CB -0.541 40.298 40.800 0.066 0.000 0.961 496 D HN 0.350 nan 8.370 nan 0.000 0.460 497 L N 0.861 122.080 121.223 -0.007 0.000 1.989 497 L HA -0.160 4.339 4.340 0.265 0.000 0.211 497 L C 2.397 179.319 176.870 0.087 0.000 1.071 497 L CA 1.422 56.305 54.840 0.072 0.000 0.749 497 L CB -0.616 41.435 42.059 -0.013 0.000 0.890 497 L HN 0.022 nan 8.230 nan 0.000 0.431 498 L N -1.110 120.097 121.223 -0.027 0.000 2.056 498 L HA -0.170 4.329 4.340 0.265 0.000 0.207 498 L C 2.598 179.420 176.870 -0.080 0.000 1.078 498 L CA 1.291 56.154 54.840 0.040 0.000 0.749 498 L CB -0.814 41.297 42.059 0.088 0.000 0.901 498 L HN 0.356 nan 8.230 nan 0.000 0.433 499 E N 1.385 121.392 120.200 -0.322 0.000 2.085 499 E HA -0.230 4.279 4.350 0.265 0.000 0.194 499 E C 1.785 178.072 176.600 -0.522 0.000 0.994 499 E CA 1.400 57.401 56.400 -0.663 0.000 0.801 499 E CB 0.075 29.429 29.700 -0.576 0.000 0.743 499 E HN 0.434 nan 8.360 nan 0.000 0.453 500 K N -0.963 119.270 120.400 -0.278 0.000 2.525 500 K HA 0.033 4.512 4.320 0.265 0.000 0.192 500 K C 1.028 177.330 176.600 -0.495 0.000 1.029 500 K CA 0.491 56.618 56.287 -0.267 0.000 1.029 500 K CB 0.171 32.666 32.500 -0.008 0.000 0.814 500 K HN 0.314 nan 8.250 nan 0.000 0.503 501 G N 0.529 109.093 108.800 -0.395 0.000 2.175 501 G HA2 -0.261 3.858 3.960 0.265 0.000 0.244 501 G HA3 -0.261 3.858 3.960 0.265 0.000 0.244 501 G C -0.279 174.426 174.900 -0.324 0.000 0.982 501 G CA -0.340 44.547 45.100 -0.356 0.000 0.641 501 G HN 0.212 nan 8.290 nan 0.000 0.527 502 Y N 1.092 121.392 120.300 -0.000 0.000 2.336 502 Y HA 0.744 5.452 4.550 0.263 0.000 0.331 502 Y C 1.190 177.121 175.900 0.051 0.000 1.211 502 Y CA -0.306 57.810 58.100 0.026 0.000 1.346 502 Y CB 0.644 39.109 38.460 0.009 0.000 1.271 502 Y HN 0.105 nan 8.280 nan 0.000 0.538 503 R N 1.507 122.131 120.500 0.206 0.000 2.774 503 R HA 0.398 4.897 4.340 0.265 0.000 0.272 503 R C -0.875 175.446 176.300 0.035 0.000 1.000 503 R CA -1.256 54.890 56.100 0.077 0.000 0.906 503 R CB 1.671 32.055 30.300 0.140 0.000 1.227 503 R HN 0.752 nan 8.270 nan 0.000 0.468 504 M N 2.174 121.615 119.600 -0.265 0.000 2.251 504 M HA -0.005 4.634 4.480 0.265 0.000 0.343 504 M C 1.139 177.549 176.300 0.184 0.000 1.245 504 M CA 0.731 55.868 55.300 -0.272 0.000 1.061 504 M CB 0.196 32.258 32.600 -0.897 0.000 1.723 504 M HN 0.440 nan 8.290 nan 0.000 0.449 505 E N 2.988 123.290 120.200 0.171 0.000 2.392 505 E HA 0.033 4.542 4.350 0.265 0.000 0.256 505 E C -0.495 176.157 176.600 0.087 0.000 1.145 505 E CA -0.687 55.810 56.400 0.162 0.000 0.929 505 E CB 0.601 30.346 29.700 0.074 0.000 0.998 505 E HN 0.647 nan 8.360 nan 0.000 0.442 506 Q N 1.713 121.226 119.800 -0.479 0.000 2.271 506 Q HA 0.141 4.640 4.340 0.265 0.000 0.273 506 Q C -2.050 173.814 176.000 -0.226 0.000 1.051 506 Q CA -1.766 53.570 55.803 -0.778 0.000 0.901 506 Q CB 0.460 28.520 28.738 -1.130 0.000 1.174 506 Q HN 0.331 nan 8.270 nan 0.000 0.385 507 P HA 0.076 nan 4.420 nan 0.000 0.272 507 P C -1.055 176.180 177.300 -0.107 0.000 1.223 507 P CA 0.113 63.144 63.100 -0.115 0.000 0.784 507 P CB 0.409 31.954 31.700 -0.259 0.000 0.923 508 E N 1.065 121.218 120.200 -0.078 0.000 2.480 508 E HA 0.335 4.844 4.350 0.265 0.000 0.258 508 E C 1.395 177.967 176.600 -0.047 0.000 0.984 508 E CA 0.242 56.608 56.400 -0.056 0.000 0.930 508 E CB -1.288 28.388 29.700 -0.039 0.000 0.936 508 E HN 0.896 nan 8.360 nan 0.000 0.466 509 G N 0.863 109.640 108.800 -0.039 0.000 2.184 509 G HA2 -0.310 3.809 3.960 0.265 0.000 0.264 509 G HA3 -0.310 3.809 3.960 0.265 0.000 0.264 509 G C 0.934 175.821 174.900 -0.021 0.000 0.975 509 G CA 0.616 45.703 45.100 -0.022 0.000 0.642 509 G HN 1.680 nan 8.290 nan 0.000 0.536 510 C N 3.103 122.378 119.300 -0.041 0.000 2.651 510 C HA 0.542 5.161 4.460 0.265 0.000 0.410 510 C C -1.026 173.965 174.990 0.002 0.000 1.372 510 C CA -1.649 57.353 59.018 -0.025 0.000 1.707 510 C CB -0.197 27.520 27.740 -0.038 0.000 2.501 510 C HN 0.404 nan 8.230 nan 0.000 0.598 511 P HA 0.126 nan 4.420 nan 0.000 0.266 511 P C -1.713 175.622 177.300 0.058 0.000 1.195 511 P CA -0.946 62.174 63.100 0.034 0.000 0.768 511 P CB 0.177 31.901 31.700 0.040 0.000 0.838 512 P HA -0.211 nan 4.420 nan 0.000 0.216 512 P C 1.334 178.684 177.300 0.084 0.000 1.150 512 P CA 1.741 64.891 63.100 0.084 0.000 0.843 512 P CB 0.221 31.953 31.700 0.053 0.000 0.787 513 K N -0.166 120.260 120.400 0.044 0.000 2.148 513 K HA -0.049 4.431 4.320 0.265 0.000 0.204 513 K C 1.982 178.576 176.600 -0.009 0.000 1.050 513 K CA 0.858 57.149 56.287 0.008 0.000 0.942 513 K CB -0.889 31.613 32.500 0.004 0.000 0.724 513 K HN -0.084 nan 8.250 nan 0.000 0.446 514 V N -0.053 119.884 119.914 0.037 0.000 2.379 514 V HA -0.199 4.081 4.120 0.265 0.000 0.245 514 V C 1.857 177.970 176.094 0.031 0.000 1.044 514 V CA 1.522 63.849 62.300 0.046 0.000 1.036 514 V CB -0.584 31.302 31.823 0.106 0.000 0.664 514 V HN 0.297 nan 8.190 nan 0.000 0.453 515 Y N 1.287 121.554 120.300 -0.054 0.000 2.181 515 Y HA -0.226 4.483 4.550 0.266 0.000 0.288 515 Y C 2.634 178.463 175.900 -0.118 0.000 1.146 515 Y CA 2.036 60.095 58.100 -0.069 0.000 1.164 515 Y CB -0.242 38.211 38.460 -0.011 0.000 0.982 515 Y HN 0.415 nan 8.280 nan 0.000 0.515 516 E N -0.455 119.673 120.200 -0.121 0.000 2.085 516 E HA -0.259 4.250 4.350 0.265 0.000 0.194 516 E C 2.144 178.576 176.600 -0.280 0.000 0.994 516 E CA 1.460 57.742 56.400 -0.197 0.000 0.801 516 E CB -0.418 29.228 29.700 -0.090 0.000 0.743 516 E HN 0.425 nan 8.360 nan 0.000 0.453 517 L N 0.730 121.803 121.223 -0.251 0.000 2.017 517 L HA -0.172 4.327 4.340 0.265 0.000 0.208 517 L C 2.354 178.982 176.870 -0.403 0.000 1.073 517 L CA 1.812 56.482 54.840 -0.283 0.000 0.745 517 L CB -0.522 41.372 42.059 -0.274 0.000 0.894 517 L HN 0.293 nan 8.230 nan 0.000 0.432 518 M N -1.205 118.083 119.600 -0.519 0.000 2.073 518 M HA -0.254 4.385 4.480 0.265 0.000 0.258 518 M C 2.286 177.818 176.300 -1.279 0.000 1.070 518 M CA 1.670 56.383 55.300 -0.979 0.000 1.103 518 M CB -0.441 31.565 32.600 -0.989 0.000 1.321 518 M HN 0.175 nan 8.290 nan 0.000 0.405 519 R N 0.081 120.031 120.500 -0.917 0.000 2.127 519 R HA -0.061 4.438 4.340 0.265 0.000 0.238 519 R C 2.179 178.259 176.300 -0.367 0.000 1.134 519 R CA 1.605 57.362 56.100 -0.570 0.000 0.975 519 R CB -1.295 28.722 30.300 -0.472 0.000 0.865 519 R HN 0.468 nan 8.270 nan 0.000 0.447 520 A N 0.432 123.039 122.820 -0.354 0.000 1.902 520 A HA -0.157 4.322 4.320 0.265 0.000 0.217 520 A C 2.538 179.988 177.584 -0.224 0.000 1.181 520 A CA 1.517 53.419 52.037 -0.224 0.000 0.623 520 A CB -0.814 18.067 19.000 -0.198 0.000 0.818 520 A HN 0.407 nan 8.150 nan 0.000 0.443 521 C N -2.266 116.811 119.300 -0.371 0.000 2.419 521 C HA -0.092 4.527 4.460 0.265 0.000 0.281 521 C C 1.445 176.271 174.990 -0.273 0.000 1.336 521 C CA -0.108 58.713 59.018 -0.329 0.000 1.770 521 C CB -1.455 26.032 27.740 -0.422 0.000 1.929 521 C HN 0.810 nan 8.230 nan 0.000 0.509 522 W N 1.294 122.319 121.300 -0.457 0.000 3.194 522 W HA 0.301 5.120 4.660 0.265 0.000 0.408 522 W C 0.546 176.986 176.519 -0.130 0.000 1.072 522 W CA -0.995 55.863 57.345 -0.813 0.000 1.953 522 W CB -0.815 28.072 29.460 -0.954 0.000 1.091 522 W HN 0.216 nan 8.180 nan 0.000 0.699 523 K N 0.511 121.026 120.400 0.191 0.000 2.414 523 K HA -0.110 4.369 4.320 0.265 0.000 0.272 523 K C 1.217 178.069 176.600 0.419 0.000 0.993 523 K CA -0.226 56.213 56.287 0.254 0.000 0.964 523 K CB 1.046 33.628 32.500 0.136 0.000 0.925 523 K HN 0.179 nan 8.250 nan 0.000 0.487 524 W N 2.583 124.006 121.300 0.205 0.000 2.355 524 W HA -0.118 4.688 4.660 0.244 0.000 0.309 524 W C -0.149 176.445 176.519 0.125 0.000 1.206 524 W CA 0.976 58.423 57.345 0.170 0.000 1.284 524 W CB 0.305 29.811 29.460 0.076 0.000 1.145 524 W HN 0.283 nan 8.180 nan 0.000 0.502 525 S N 1.424 117.223 115.700 0.165 0.000 2.489 525 S HA 0.108 4.737 4.470 0.265 0.000 0.277 525 S C -1.444 173.166 174.600 0.017 0.000 1.230 525 S CA -1.127 57.094 58.200 0.036 0.000 1.053 525 S CB 1.538 64.809 63.200 0.118 0.000 0.955 525 S HN -0.059 nan 8.310 nan 0.000 0.488 526 P HA -0.122 nan 4.420 nan 0.000 0.216 526 P C 1.193 178.498 177.300 0.008 0.000 1.150 526 P CA 0.984 64.080 63.100 -0.007 0.000 0.843 526 P CB 0.091 31.770 31.700 -0.035 0.000 0.787 527 A N -0.253 122.572 122.820 0.008 0.000 2.019 527 A HA -0.180 4.299 4.320 0.265 0.000 0.219 527 A C 1.792 179.381 177.584 0.008 0.000 1.164 527 A CA 1.762 53.803 52.037 0.007 0.000 0.644 527 A CB -1.160 17.847 19.000 0.012 0.000 0.805 527 A HN 0.091 nan 8.150 nan 0.000 0.449 528 D N -0.405 120.010 120.400 0.025 0.000 2.347 528 D HA 0.027 4.826 4.640 0.265 0.000 0.213 528 D C 0.685 176.987 176.300 0.003 0.000 0.985 528 D CA 0.304 54.317 54.000 0.023 0.000 0.879 528 D CB -0.041 40.790 40.800 0.052 0.000 0.919 528 D HN 0.428 nan 8.370 nan 0.000 0.526 529 R N 1.582 122.083 120.500 0.002 0.000 2.539 529 R HA 0.224 4.723 4.340 0.265 0.000 0.275 529 R C -2.126 174.124 176.300 -0.082 0.000 1.077 529 R CA -1.284 54.796 56.100 -0.033 0.000 1.097 529 R CB 0.283 30.579 30.300 -0.006 0.000 1.018 529 R HN 0.025 nan 8.270 nan 0.000 0.483 530 P HA -0.035 nan 4.420 nan 0.000 0.271 530 P C -0.433 176.752 177.300 -0.192 0.000 1.233 530 P CA -0.255 62.763 63.100 -0.138 0.000 0.789 530 P CB 0.687 32.295 31.700 -0.153 0.000 0.951 531 S N 0.205 115.818 115.700 -0.145 0.000 2.608 531 S HA 0.166 4.795 4.470 0.265 0.000 0.261 531 S C 0.991 175.482 174.600 -0.182 0.000 1.314 531 S CA -0.220 57.890 58.200 -0.149 0.000 0.992 531 S CB -0.197 62.976 63.200 -0.044 0.000 0.935 531 S HN 0.234 nan 8.310 nan 0.000 0.564 532 F N 0.764 120.682 119.950 -0.054 0.000 2.259 532 F HA 0.142 4.828 4.527 0.265 0.000 0.298 532 F C 2.717 178.496 175.800 -0.034 0.000 1.088 532 F CA 0.807 58.751 58.000 -0.093 0.000 1.358 532 F CB -1.217 37.710 39.000 -0.121 0.000 1.040 532 F HN 0.776 nan 8.300 nan 0.000 0.505 533 A N 0.187 123.104 122.820 0.161 0.000 1.892 533 A HA -0.256 4.223 4.320 0.265 0.000 0.218 533 A C 2.159 179.803 177.584 0.099 0.000 1.188 533 A CA 2.126 54.240 52.037 0.129 0.000 0.631 533 A CB -0.852 18.195 19.000 0.079 0.000 0.822 533 A HN 0.429 nan 8.150 nan 0.000 0.447 534 E N -1.036 119.184 120.200 0.034 0.000 2.077 534 E HA -0.128 4.382 4.350 0.265 0.000 0.193 534 E C 2.144 178.723 176.600 -0.036 0.000 0.989 534 E CA 1.615 58.007 56.400 -0.013 0.000 0.800 534 E CB -0.327 29.343 29.700 -0.050 0.000 0.746 534 E HN 0.646 nan 8.360 nan 0.000 0.452 535 T N -0.024 114.510 114.554 -0.033 0.000 2.746 535 T HA -0.214 4.295 4.350 0.265 0.000 0.267 535 T C 1.713 176.446 174.700 0.054 0.000 1.039 535 T CA 1.357 63.413 62.100 -0.074 0.000 1.142 535 T CB -0.399 68.431 68.868 -0.063 0.000 0.866 535 T HN 0.365 nan 8.240 nan 0.000 0.444 536 H N 0.557 119.679 119.070 0.088 0.000 2.321 536 H HA -0.131 4.584 4.556 0.265 0.000 0.300 536 H C 2.595 178.010 175.328 0.145 0.000 1.087 536 H CA 1.758 57.915 56.048 0.180 0.000 1.319 536 H CB 0.020 29.852 29.762 0.116 0.000 1.379 536 H HN 0.216 nan 8.280 nan 0.000 0.501 537 Q N 1.117 120.895 119.800 -0.036 0.000 2.096 537 Q HA -0.164 4.335 4.340 0.265 0.000 0.208 537 Q C 2.354 178.316 176.000 -0.063 0.000 0.993 537 Q CA 2.243 57.996 55.803 -0.083 0.000 0.862 537 Q CB -0.693 28.030 28.738 -0.026 0.000 0.915 537 Q HN 0.541 nan 8.270 nan 0.000 0.416 538 A N -0.713 122.045 122.820 -0.104 0.000 1.908 538 A HA -0.153 4.326 4.320 0.265 0.000 0.218 538 A C 1.897 179.400 177.584 -0.135 0.000 1.181 538 A CA 1.616 53.548 52.037 -0.174 0.000 0.627 538 A CB -0.944 17.862 19.000 -0.323 0.000 0.818 538 A HN 0.471 nan 8.150 nan 0.000 0.445 539 F N 0.246 120.210 119.950 0.024 0.000 2.186 539 F HA -0.075 4.610 4.527 0.264 0.000 0.299 539 F C 2.415 178.219 175.800 0.005 0.000 1.090 539 F CA 1.394 59.420 58.000 0.044 0.000 1.307 539 F CB -0.645 38.414 39.000 0.099 0.000 1.019 539 F HN 0.327 nan 8.300 nan 0.000 0.489 540 E N -0.360 119.897 120.200 0.095 0.000 2.038 540 E HA -0.188 4.321 4.350 0.265 0.000 0.195 540 E C 2.132 178.756 176.600 0.040 0.000 1.000 540 E CA 1.994 58.387 56.400 -0.012 0.000 0.803 540 E CB -0.467 29.169 29.700 -0.108 0.000 0.750 540 E HN 0.305 nan 8.360 nan 0.000 0.448 541 T N 1.266 115.880 114.554 0.101 0.000 2.759 541 T HA -0.180 4.330 4.350 0.265 0.000 0.269 541 T C 1.881 176.656 174.700 0.124 0.000 1.042 541 T CA 1.219 63.417 62.100 0.162 0.000 1.140 541 T CB -0.154 68.767 68.868 0.089 0.000 0.864 541 T HN 0.135 nan 8.240 nan 0.000 0.455 542 M N 0.030 119.693 119.600 0.105 0.000 2.149 542 M HA -0.030 4.609 4.480 0.265 0.000 0.261 542 M C 2.012 178.374 176.300 0.103 0.000 1.064 542 M CA 1.536 56.900 55.300 0.108 0.000 1.102 542 M CB -0.451 32.242 32.600 0.156 0.000 1.369 542 M HN 0.247 nan 8.290 nan 0.000 0.408 543 F N 0.318 120.230 119.950 -0.063 0.000 2.134 543 F HA -0.265 4.420 4.527 0.265 0.000 0.299 543 F C 2.439 178.152 175.800 -0.145 0.000 1.097 543 F CA 1.719 59.636 58.000 -0.138 0.000 1.264 543 F CB -0.193 38.665 39.000 -0.237 0.000 1.001 543 F HN 0.192 nan 8.300 nan 0.000 0.479 544 H N -0.754 118.378 119.070 0.103 0.000 2.436 544 H HA -0.038 4.677 4.556 0.265 0.000 0.294 544 H C 1.469 176.762 175.328 -0.058 0.000 1.048 544 H CA 1.295 57.342 56.048 -0.002 0.000 1.353 544 H CB -0.494 29.317 29.762 0.081 0.000 1.414 544 H HN 0.288 nan 8.280 nan 0.000 0.536 545 D N 0.945 121.394 120.400 0.082 0.000 2.348 545 D HA -0.062 4.738 4.640 0.265 0.000 0.216 545 D C 1.316 177.602 176.300 -0.023 0.000 0.970 545 D CA 0.343 54.361 54.000 0.031 0.000 0.889 545 D CB 0.084 40.906 40.800 0.038 0.000 0.912 545 D HN 0.329 nan 8.370 nan 0.000 0.524 546 S N 0.000 115.650 115.700 -0.083 0.000 2.498 546 S HA 0.000 4.629 4.470 0.265 0.000 0.327 546 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 546 S CB 0.000 63.099 63.200 -0.169 0.000 0.593 546 S HN 0.000 nan 8.310 nan 0.000 0.517