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 2xc0_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.072 176.117 -0.075 0.000 1.063 16 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 5.119 124.995 119.914 -0.064 0.000 2.432 17 V HA 0.788 4.909 4.120 0.001 0.000 0.275 17 V C 1.040 177.098 176.094 -0.060 0.000 1.043 17 V CA 0.921 63.163 62.300 -0.097 0.000 0.925 17 V CB 0.654 32.447 31.823 -0.049 0.000 0.985 17 V HN 1.190 nan 8.190 nan 0.000 0.466 18 G N 4.020 112.774 108.800 -0.076 0.000 2.539 18 G HA2 0.281 4.241 3.960 0.001 0.000 0.256 18 G HA3 0.281 4.241 3.960 0.001 0.000 0.256 18 G C 0.641 175.519 174.900 -0.037 0.000 1.233 18 G CA -0.250 44.829 45.100 -0.035 0.000 0.936 18 G HN 2.377 nan 8.290 nan 0.000 0.571 19 G N -1.659 107.129 108.800 -0.021 0.000 2.645 19 G HA2 0.239 4.200 3.960 0.001 0.000 0.246 19 G HA3 0.239 4.200 3.960 0.001 0.000 0.246 19 G C -0.188 174.693 174.900 -0.031 0.000 1.322 19 G CA 1.322 46.407 45.100 -0.025 0.000 0.898 19 G HN 1.736 nan 8.290 nan 0.000 0.573 20 Q N -0.539 119.237 119.800 -0.041 0.000 2.456 20 Q HA 0.469 4.810 4.340 0.001 0.000 0.284 20 Q C -0.690 175.271 176.000 -0.064 0.000 1.061 20 Q CA -0.883 54.894 55.803 -0.043 0.000 0.799 20 Q CB 2.086 30.804 28.738 -0.033 0.000 1.445 20 Q HN 0.697 nan 8.270 nan 0.000 0.411 21 E N 0.573 120.735 120.200 -0.064 0.000 2.452 21 E HA -0.003 4.347 4.350 0.001 0.000 0.261 21 E C -0.633 175.911 176.600 -0.094 0.000 0.987 21 E CA 0.031 56.381 56.400 -0.084 0.000 0.926 21 E CB 0.406 30.070 29.700 -0.061 0.000 0.934 21 E HN 0.377 nan 8.360 nan 0.000 0.452 22 c N 3.836 122.357 118.600 -0.131 0.000 2.653 22 c HA 0.051 4.622 4.570 0.001 0.000 0.421 22 c C 0.921 174.943 174.090 -0.113 0.000 1.334 22 c CA -0.300 55.946 56.329 -0.138 0.000 1.885 22 c CB -0.545 41.850 42.510 -0.192 0.000 2.645 22 c HN 0.622 nan 8.230 nan 0.000 0.601 23 K N 1.438 121.777 120.400 -0.102 0.000 2.168 23 K HA 0.126 4.447 4.320 0.001 0.000 0.258 23 K C 0.017 176.556 176.600 -0.103 0.000 1.010 23 K CA -0.370 55.867 56.287 -0.083 0.000 0.929 23 K CB 0.352 32.812 32.500 -0.066 0.000 0.998 23 K HN 0.595 nan 8.250 nan 0.000 0.479 24 D N 0.462 120.814 120.400 -0.080 0.000 2.520 24 D HA 0.018 4.658 4.640 0.001 0.000 0.243 24 D C 0.975 177.210 176.300 -0.108 0.000 1.160 24 D CA 1.880 55.830 54.000 -0.082 0.000 0.877 24 D CB 0.205 40.973 40.800 -0.054 0.000 1.150 24 D HN 0.681 nan 8.370 nan 0.000 0.494 25 G N 3.375 112.089 108.800 -0.143 0.000 2.184 25 G HA2 -0.351 3.610 3.960 0.001 0.000 0.264 25 G HA3 -0.351 3.610 3.960 0.001 0.000 0.264 25 G C 0.983 175.717 174.900 -0.277 0.000 0.975 25 G CA 0.513 45.501 45.100 -0.186 0.000 0.642 25 G HN 0.601 nan 8.290 nan 0.000 0.536 26 E N -1.170 118.859 120.200 -0.285 0.000 2.318 26 E HA 0.114 4.464 4.350 0.001 0.000 0.193 26 E C 0.757 177.011 176.600 -0.578 0.000 0.998 26 E CA 0.939 57.137 56.400 -0.337 0.000 0.859 26 E CB 0.087 29.658 29.700 -0.215 0.000 0.812 26 E HN 0.521 nan 8.360 nan 0.000 0.492 27 c N 1.595 119.816 118.600 -0.632 0.000 2.975 27 c HA 0.241 4.812 4.570 0.001 0.000 0.234 27 c C -1.591 171.902 174.090 -0.996 0.000 1.666 27 c CA -1.014 54.790 56.329 -0.875 0.000 1.534 27 c CB 0.059 42.302 42.510 -0.446 0.000 2.642 27 c HN 0.284 nan 8.230 nan 0.000 0.516 28 P HA -0.062 nan 4.420 nan 0.000 0.229 28 P C 0.867 177.922 177.300 -0.409 0.000 1.160 28 P CA 1.113 63.832 63.100 -0.635 0.000 0.777 28 P CB -0.019 31.375 31.700 -0.511 0.000 0.814 29 W N -0.447 120.811 121.300 -0.071 0.000 3.180 29 W HA 0.335 4.996 4.660 0.001 0.000 0.254 29 W C 0.671 177.191 176.519 0.002 0.000 1.318 29 W CA -0.612 56.709 57.345 -0.040 0.000 1.608 29 W CB -1.638 27.795 29.460 -0.045 0.000 1.124 29 W HN -0.125 nan 8.180 nan 0.000 0.694 30 Q N 2.502 122.319 119.800 0.028 0.000 2.274 30 Q HA 0.395 4.735 4.340 0.001 0.000 0.280 30 Q C -0.331 175.741 176.000 0.121 0.000 1.047 30 Q CA 0.450 56.310 55.803 0.095 0.000 0.907 30 Q CB 0.776 29.514 28.738 -0.001 0.000 1.171 30 Q HN 0.270 nan 8.270 nan 0.000 0.381 31 A N 3.977 126.882 122.820 0.142 0.000 2.380 31 A HA 0.761 5.082 4.320 0.001 0.000 0.315 31 A C -1.781 175.868 177.584 0.109 0.000 1.101 31 A CA -0.760 51.348 52.037 0.119 0.000 0.771 31 A CB 1.324 20.386 19.000 0.103 0.000 1.287 31 A HN 0.676 nan 8.150 nan 0.000 0.436 32 L N 1.670 122.932 121.223 0.065 0.000 2.356 32 L HA 0.577 4.918 4.340 0.001 0.000 0.277 32 L C -1.072 175.748 176.870 -0.083 0.000 0.996 32 L CA -0.308 54.519 54.840 -0.022 0.000 0.822 32 L CB 1.394 43.387 42.059 -0.109 0.000 1.256 32 L HN 0.627 nan 8.230 nan 0.000 0.413 33 L N 6.357 127.433 121.223 -0.244 0.000 2.290 33 L HA 0.481 4.821 4.340 0.001 0.000 0.284 33 L C -0.113 176.590 176.870 -0.278 0.000 1.078 33 L CA -0.494 54.163 54.840 -0.305 0.000 0.815 33 L CB 0.821 42.424 42.059 -0.760 0.000 1.162 33 L HN 0.621 nan 8.230 nan 0.000 0.435 34 I N 0.186 120.842 120.570 0.144 0.000 2.474 34 I HA 0.498 4.669 4.170 0.001 0.000 0.294 34 I C -0.310 176.100 176.117 0.488 0.000 1.005 34 I CA -0.906 60.556 61.300 0.269 0.000 1.113 34 I CB 1.770 39.839 38.000 0.116 0.000 1.289 34 I HN 0.554 nan 8.210 nan 0.000 0.436 35 N N 3.593 122.559 118.700 0.443 0.000 2.418 35 N HA 0.177 4.918 4.740 0.001 0.000 0.283 35 N C 0.388 175.975 175.510 0.129 0.000 1.267 35 N CA -0.379 52.802 53.050 0.218 0.000 0.975 35 N CB 0.259 38.725 38.487 -0.035 0.000 1.167 35 N HN 0.717 nan 8.380 nan 0.000 0.581 36 E N -0.563 119.673 120.200 0.060 0.000 2.160 36 E HA -0.181 4.170 4.350 0.001 0.000 0.195 36 E C 0.630 177.250 176.600 0.033 0.000 0.991 36 E CA 1.210 57.633 56.400 0.039 0.000 0.810 36 E CB -0.177 29.532 29.700 0.016 0.000 0.742 36 E HN 0.651 nan 8.360 nan 0.000 0.466 37 E N 0.591 120.809 120.200 0.031 0.000 2.526 37 E HA -0.030 4.321 4.350 0.001 0.000 0.198 37 E C -0.116 176.505 176.600 0.035 0.000 1.091 37 E CA -0.120 56.296 56.400 0.027 0.000 0.880 37 E CB -0.105 29.608 29.700 0.022 0.000 0.873 37 E HN 0.223 nan 8.360 nan 0.000 0.527 38 N N 1.133 119.862 118.700 0.049 0.000 2.741 38 N HA -0.227 4.513 4.740 0.001 0.000 0.251 38 N C -0.334 175.202 175.510 0.043 0.000 1.112 38 N CA 0.833 53.909 53.050 0.044 0.000 0.750 38 N CB -0.870 37.629 38.487 0.020 0.000 1.119 38 N HN 0.405 nan 8.380 nan 0.000 0.561 39 E N 0.475 120.720 120.200 0.075 0.000 2.191 39 E HA 0.460 4.811 4.350 0.001 0.000 0.278 39 E C 0.460 177.141 176.600 0.136 0.000 0.972 39 E CA -0.512 55.932 56.400 0.074 0.000 0.804 39 E CB 0.952 30.697 29.700 0.075 0.000 1.110 39 E HN 0.252 nan 8.360 nan 0.000 0.394 40 G N 3.183 112.007 108.800 0.039 0.000 2.378 40 G HA2 0.210 4.170 3.960 0.001 0.000 0.255 40 G HA3 0.210 4.170 3.960 0.001 0.000 0.255 40 G C 0.000 174.960 174.900 0.099 0.000 1.270 40 G CA -0.205 44.889 45.100 -0.012 0.000 0.876 40 G HN 0.644 nan 8.290 nan 0.000 0.521 41 F N -0.656 119.288 119.950 -0.010 0.000 2.834 41 F HA 0.566 5.093 4.527 0.001 0.000 0.332 41 F C 0.306 176.105 175.800 -0.001 0.000 1.056 41 F CA -1.212 56.788 58.000 0.000 0.000 1.178 41 F CB 0.274 39.267 39.000 -0.011 0.000 1.037 41 F HN 0.481 nan 8.300 nan 0.000 0.580 42 c N 0.708 118.934 118.600 -0.624 0.000 3.285 42 c HA 0.774 5.345 4.570 0.001 0.000 0.325 42 c C 0.680 174.585 174.090 -0.309 0.000 1.304 42 c CA -0.568 55.506 56.329 -0.425 0.000 1.319 42 c CB 1.158 43.331 42.510 -0.561 0.000 1.640 42 c HN 0.683 nan 8.230 nan 0.000 0.477 43 G N 0.061 108.782 108.800 -0.131 0.000 2.557 43 G HA2 0.802 4.762 3.960 0.001 0.000 0.302 43 G HA3 0.802 4.762 3.960 0.001 0.000 0.302 43 G C -0.310 174.565 174.900 -0.041 0.000 1.311 43 G CA 0.156 45.237 45.100 -0.030 0.000 1.030 43 G HN 1.393 nan 8.290 nan 0.000 0.509 44 G N -2.157 106.667 108.800 0.040 0.000 2.646 44 G HA2 0.535 4.495 3.960 0.001 0.000 0.291 44 G HA3 0.535 4.495 3.960 0.001 0.000 0.291 44 G C -1.303 173.675 174.900 0.131 0.000 1.445 44 G CA -0.404 44.737 45.100 0.068 0.000 0.814 44 G HN 0.657 nan 8.290 nan 0.000 0.495 45 T N 1.237 115.882 114.554 0.152 0.000 2.812 45 T HA 0.461 4.812 4.350 0.001 0.000 0.282 45 T C 0.378 175.192 174.700 0.189 0.000 0.990 45 T CA -0.239 61.976 62.100 0.193 0.000 0.960 45 T CB 1.202 70.170 68.868 0.165 0.000 0.948 45 T HN 0.438 nan 8.240 nan 0.000 0.438 46 I N 4.011 124.710 120.570 0.214 0.000 2.587 46 I HA 0.064 4.235 4.170 0.001 0.000 0.284 46 I C 1.070 177.297 176.117 0.183 0.000 1.134 46 I CA 0.120 61.539 61.300 0.199 0.000 1.410 46 I CB 0.493 38.611 38.000 0.197 0.000 1.392 46 I HN 0.602 nan 8.210 nan 0.000 0.545 47 L N 4.971 126.315 121.223 0.201 0.000 2.425 47 L HA 0.157 4.498 4.340 0.001 0.000 0.215 47 L C 0.867 177.866 176.870 0.215 0.000 1.065 47 L CA 0.334 55.284 54.840 0.183 0.000 0.842 47 L CB 0.015 42.192 42.059 0.197 0.000 1.033 47 L HN 0.811 nan 8.230 nan 0.000 0.474 48 S N -1.903 113.984 115.700 0.313 0.000 2.727 48 S HA 0.108 4.578 4.470 0.001 0.000 0.278 48 S C 0.386 175.241 174.600 0.426 0.000 1.186 48 S CA -0.327 58.118 58.200 0.408 0.000 0.836 48 S CB 1.255 64.687 63.200 0.386 0.000 1.186 48 S HN 0.260 nan 8.310 nan 0.000 0.499 49 E N 0.008 120.378 120.200 0.284 0.000 2.204 49 E HA -0.060 4.291 4.350 0.001 0.000 0.195 49 E C 0.613 177.006 176.600 -0.344 0.000 0.990 49 E CA 1.214 57.482 56.400 -0.220 0.000 0.821 49 E CB -0.453 28.922 29.700 -0.542 0.000 0.750 49 E HN 0.547 nan 8.360 nan 0.000 0.477 50 F N -0.585 119.343 119.950 -0.036 0.000 2.704 50 F HA 0.295 4.822 4.527 0.001 0.000 0.304 50 F C -0.138 175.391 175.800 -0.452 0.000 1.094 50 F CA -0.162 57.677 58.000 -0.268 0.000 1.275 50 F CB 0.617 39.397 39.000 -0.367 0.000 1.073 50 F HN -0.130 nan 8.300 nan 0.000 0.586 51 Y N 0.529 120.944 120.300 0.192 0.000 2.391 51 Y HA 0.533 5.084 4.550 0.001 0.000 0.341 51 Y C -0.217 175.761 175.900 0.129 0.000 0.965 51 Y CA -1.386 56.805 58.100 0.152 0.000 1.067 51 Y CB 1.473 40.018 38.460 0.141 0.000 1.199 51 Y HN -0.352 nan 8.280 nan 0.000 0.450 52 I N 4.491 125.224 120.570 0.271 0.000 2.474 52 I HA 0.286 4.457 4.170 0.001 0.000 0.294 52 I C -0.826 175.426 176.117 0.225 0.000 1.005 52 I CA -0.951 60.475 61.300 0.210 0.000 1.113 52 I CB 1.660 39.754 38.000 0.156 0.000 1.289 52 I HN 0.434 nan 8.210 nan 0.000 0.436 53 L N 5.695 127.035 121.223 0.195 0.000 2.282 53 L HA 0.660 5.000 4.340 0.001 0.000 0.288 53 L C 0.033 176.982 176.870 0.131 0.000 1.033 53 L CA 0.704 55.654 54.840 0.183 0.000 0.807 53 L CB 1.449 43.619 42.059 0.184 0.000 1.209 53 L HN 0.804 nan 8.230 nan 0.000 0.423 54 T N 3.055 117.669 114.554 0.100 0.000 2.654 54 T HA 0.836 5.187 4.350 0.001 0.000 0.289 54 T C -1.296 173.379 174.700 -0.041 0.000 1.062 54 T CA -0.071 62.039 62.100 0.018 0.000 1.041 54 T CB 1.235 70.086 68.868 -0.028 0.000 1.417 54 T HN 0.821 nan 8.240 nan 0.000 0.510 55 A N 0.504 123.238 122.820 -0.144 0.000 2.306 55 A HA 0.738 5.059 4.320 0.001 0.000 0.314 55 A C 1.454 178.834 177.584 -0.341 0.000 1.164 55 A CA 0.198 52.099 52.037 -0.226 0.000 0.822 55 A CB 0.450 19.282 19.000 -0.281 0.000 1.130 55 A HN 1.170 nan 8.150 nan 0.000 0.496 56 A N 1.324 123.889 122.820 -0.425 0.000 1.948 56 A HA -0.211 4.110 4.320 0.001 0.000 0.220 56 A C 1.831 179.055 177.584 -0.600 0.000 1.177 56 A CA 2.009 53.713 52.037 -0.555 0.000 0.636 56 A CB -1.093 17.414 19.000 -0.822 0.000 0.815 56 A HN 1.116 nan 8.150 nan 0.000 0.449 57 H N -1.727 116.881 119.070 -0.771 0.000 2.491 57 H HA -0.085 4.472 4.556 0.001 0.000 0.290 57 H C 1.910 177.276 175.328 0.063 0.000 1.050 57 H CA 1.408 57.257 56.048 -0.330 0.000 1.309 57 H CB -0.882 28.726 29.762 -0.258 0.000 1.392 57 H HN 0.425 nan 8.280 nan 0.000 0.554 58 c N 1.272 119.578 118.600 -0.490 0.000 2.432 58 c HA -0.013 4.558 4.570 0.001 0.000 0.280 58 c C 3.005 177.069 174.090 -0.044 0.000 1.353 58 c CA 0.350 56.548 56.329 -0.219 0.000 1.766 58 c CB -1.017 41.294 42.510 -0.332 0.000 1.924 58 c HN 0.515 nan 8.230 nan 0.000 0.509 59 L N -1.189 119.978 121.223 -0.094 0.000 2.275 59 L HA -0.099 4.242 4.340 0.001 0.000 0.215 59 L C 1.048 177.829 176.870 -0.147 0.000 1.119 59 L CA 1.095 55.852 54.840 -0.139 0.000 0.790 59 L CB -0.592 41.364 42.059 -0.172 0.000 0.919 59 L HN 0.371 nan 8.230 nan 0.000 0.443 60 Y N 1.079 121.379 120.300 -0.001 0.000 2.871 60 Y HA 0.308 4.859 4.550 0.001 0.000 0.378 60 Y C 1.362 177.254 175.900 -0.014 0.000 1.069 60 Y CA -0.850 57.267 58.100 0.029 0.000 1.662 60 Y CB -1.173 37.331 38.460 0.073 0.000 1.561 60 Y HN 0.034 nan 8.280 nan 0.000 0.483 61 A N 0.710 123.312 122.820 -0.364 0.000 2.592 61 A HA -0.171 4.150 4.320 0.001 0.000 0.250 61 A C 1.764 179.322 177.584 -0.044 0.000 1.017 61 A CA 0.298 52.123 52.037 -0.352 0.000 0.794 61 A CB 0.088 18.607 19.000 -0.801 0.000 0.917 61 A HN 0.721 nan 8.150 nan 0.000 0.515 62 K N 1.365 121.755 120.400 -0.017 0.000 2.103 62 K HA -0.109 4.212 4.320 0.001 0.000 0.207 62 K C 0.531 177.175 176.600 0.074 0.000 1.048 62 K CA 1.403 57.708 56.287 0.029 0.000 0.930 62 K CB -0.020 32.483 32.500 0.005 0.000 0.716 62 K HN 0.778 nan 8.250 nan 0.000 0.444 63 R N -0.447 120.103 120.500 0.085 0.000 2.628 63 R HA 0.326 4.666 4.340 0.001 0.000 0.288 63 R C -1.270 175.153 176.300 0.205 0.000 0.980 63 R CA -0.728 55.414 56.100 0.072 0.000 0.891 63 R CB 1.498 31.800 30.300 0.004 0.000 1.188 63 R HN -0.024 nan 8.270 nan 0.000 0.450 64 F N -0.905 119.088 119.950 0.072 0.000 2.662 64 F HA 0.673 5.200 4.527 0.001 0.000 0.312 64 F C -1.274 174.599 175.800 0.122 0.000 1.113 64 F CA -1.284 56.812 58.000 0.159 0.000 0.951 64 F CB 1.429 40.652 39.000 0.373 0.000 1.344 64 F HN 0.046 nan 8.300 nan 0.000 0.462 65 K N 1.067 121.630 120.400 0.273 0.000 2.346 65 K HA 0.755 5.075 4.320 0.001 0.000 0.238 65 K C -1.571 175.180 176.600 0.251 0.000 1.039 65 K CA -1.108 55.267 56.287 0.146 0.000 0.861 65 K CB 2.782 35.334 32.500 0.087 0.000 1.278 65 K HN 0.556 nan 8.250 nan 0.000 0.460 66 V N 1.493 121.514 119.914 0.179 0.000 2.417 66 V HA 0.394 4.515 4.120 0.001 0.000 0.291 66 V C 0.031 176.206 176.094 0.136 0.000 1.024 66 V CA -0.842 61.555 62.300 0.161 0.000 0.861 66 V CB 1.453 33.367 31.823 0.153 0.000 0.985 66 V HN 0.575 nan 8.190 nan 0.000 0.436 67 R N 3.613 124.165 120.500 0.088 0.000 2.393 67 R HA 0.778 5.119 4.340 0.001 0.000 0.310 67 R C -0.876 175.476 176.300 0.086 0.000 0.968 67 R CA -0.389 55.756 56.100 0.074 0.000 0.867 67 R CB 1.858 32.161 30.300 0.004 0.000 1.124 67 R HN 0.682 nan 8.270 nan 0.000 0.450 68 V N 0.810 120.792 119.914 0.114 0.000 2.919 68 V HA 0.784 4.905 4.120 0.001 0.000 0.316 68 V C 0.707 176.851 176.094 0.083 0.000 1.077 68 V CA 0.107 62.469 62.300 0.102 0.000 0.977 68 V CB 1.485 33.372 31.823 0.107 0.000 1.039 68 V HN 0.962 nan 8.190 nan 0.000 0.441 69 G N 1.117 109.958 108.800 0.069 0.000 2.184 69 G HA2 -0.230 3.730 3.960 0.001 0.000 0.264 69 G HA3 -0.230 3.730 3.960 0.001 0.000 0.264 69 G C -0.046 174.887 174.900 0.055 0.000 0.975 69 G CA 0.555 45.683 45.100 0.047 0.000 0.642 69 G HN 1.168 nan 8.290 nan 0.000 0.536 70 D N -0.621 119.832 120.400 0.089 0.000 2.255 70 D HA 0.631 5.272 4.640 0.001 0.000 0.249 70 D C 1.451 177.902 176.300 0.252 0.000 1.078 70 D CA -0.575 53.492 54.000 0.112 0.000 0.896 70 D CB 0.584 41.398 40.800 0.024 0.000 1.194 70 D HN 0.275 nan 8.370 nan 0.000 0.429 71 R N 1.647 122.273 120.500 0.209 0.000 2.507 71 R HA 0.153 4.494 4.340 0.001 0.000 0.230 71 R C -0.078 176.386 176.300 0.273 0.000 0.897 71 R CA -0.280 55.947 56.100 0.211 0.000 1.006 71 R CB 0.499 30.831 30.300 0.053 0.000 1.341 71 R HN 0.251 nan 8.270 nan 0.000 0.604 72 N N 0.679 119.500 118.700 0.201 0.000 2.519 72 N HA 0.013 4.753 4.740 0.001 0.000 0.286 72 N C 0.250 175.803 175.510 0.072 0.000 1.079 72 N CA -0.071 53.071 53.050 0.154 0.000 0.878 72 N CB 1.836 40.370 38.487 0.079 0.000 1.375 72 N HN -0.005 nan 8.380 nan 0.000 0.514 73 T N -0.282 114.291 114.554 0.031 0.000 3.072 73 T HA 0.063 4.413 4.350 0.001 0.000 0.266 73 T C 0.922 175.601 174.700 -0.036 0.000 1.127 73 T CA 0.916 62.962 62.100 -0.089 0.000 1.107 73 T CB 0.060 68.806 68.868 -0.203 0.000 0.910 73 T HN 0.529 nan 8.240 nan 0.000 0.513 74 E N 0.226 120.428 120.200 0.003 0.000 2.400 74 E HA 0.103 4.454 4.350 0.001 0.000 0.195 74 E C 0.216 176.818 176.600 0.004 0.000 1.012 74 E CA 0.253 56.657 56.400 0.005 0.000 0.875 74 E CB 0.337 30.047 29.700 0.017 0.000 0.859 74 E HN 0.455 nan 8.360 nan 0.000 0.498 75 Q N 0.559 120.363 119.800 0.007 0.000 2.356 75 Q HA 0.275 4.616 4.340 0.001 0.000 0.270 75 Q C -1.114 174.887 176.000 0.002 0.000 1.058 75 Q CA -0.230 55.577 55.803 0.006 0.000 0.802 75 Q CB 2.034 30.780 28.738 0.012 0.000 1.303 75 Q HN 0.073 nan 8.270 nan 0.000 0.444 76 E N 1.971 122.170 120.200 -0.002 0.000 2.105 76 E HA 0.186 4.537 4.350 0.001 0.000 0.285 76 E C -0.658 175.942 176.600 -0.000 0.000 1.055 76 E CA 0.079 56.477 56.400 -0.004 0.000 0.843 76 E CB 0.865 30.561 29.700 -0.007 0.000 1.067 76 E HN 0.332 nan 8.360 nan 0.000 0.398 77 E N 1.075 121.276 120.200 0.003 0.000 2.281 77 E HA 0.400 4.751 4.350 0.001 0.000 0.262 77 E C -0.023 176.578 176.600 0.003 0.000 0.933 77 E CA -1.112 55.290 56.400 0.004 0.000 0.809 77 E CB 1.477 31.181 29.700 0.008 0.000 1.242 77 E HN 0.502 nan 8.360 nan 0.000 0.418 78 G N -0.440 108.360 108.800 0.001 0.000 2.391 78 G HA2 0.295 4.255 3.960 0.001 0.000 0.234 78 G HA3 0.295 4.255 3.960 0.001 0.000 0.234 78 G C 0.861 175.763 174.900 0.004 0.000 1.284 78 G CA 0.454 45.554 45.100 0.000 0.000 0.873 78 G HN 0.722 nan 8.290 nan 0.000 0.549 79 G N 1.099 109.902 108.800 0.006 0.000 2.234 79 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 79 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 79 G C 0.343 175.256 174.900 0.022 0.000 0.997 79 G CA 0.333 45.441 45.100 0.014 0.000 0.623 79 G HN 0.804 nan 8.290 nan 0.000 0.514 80 E N 0.985 121.194 120.200 0.016 0.000 2.384 80 E HA 0.510 4.861 4.350 0.001 0.000 0.266 80 E C 0.323 176.931 176.600 0.013 0.000 1.012 80 E CA 0.611 57.023 56.400 0.019 0.000 0.901 80 E CB 1.050 30.753 29.700 0.006 0.000 0.967 80 E HN 1.007 nan 8.360 nan 0.000 0.435 81 A N 2.607 125.445 122.820 0.030 0.000 2.547 81 A HA 0.489 4.810 4.320 0.001 0.000 0.297 81 A C -1.112 176.485 177.584 0.020 0.000 1.056 81 A CA -0.689 51.346 52.037 -0.002 0.000 0.688 81 A CB 1.444 20.446 19.000 0.004 0.000 1.282 81 A HN 0.335 nan 8.150 nan 0.000 0.400 82 V N 3.200 123.065 119.914 -0.081 0.000 2.483 82 V HA 0.513 4.634 4.120 0.001 0.000 0.295 82 V C -0.402 175.583 176.094 -0.183 0.000 1.035 82 V CA -0.460 61.815 62.300 -0.041 0.000 0.896 82 V CB 1.519 33.320 31.823 -0.036 0.000 0.986 82 V HN 0.892 nan 8.190 nan 0.000 0.447 83 H N 2.358 121.424 119.070 -0.007 0.000 2.600 83 H HA 0.427 4.984 4.556 0.001 0.000 0.357 83 H C -0.632 174.685 175.328 -0.020 0.000 1.106 83 H CA -0.600 55.437 56.048 -0.018 0.000 1.193 83 H CB 2.351 32.101 29.762 -0.019 0.000 1.594 83 H HN 0.673 nan 8.280 nan 0.000 0.526 84 E N 1.554 121.787 120.200 0.055 0.000 2.354 84 E HA 0.180 4.530 4.350 0.001 0.000 0.269 84 E C -0.418 176.181 176.600 -0.002 0.000 1.036 84 E CA -0.480 55.919 56.400 -0.002 0.000 0.876 84 E CB 1.315 30.999 29.700 -0.026 0.000 1.009 84 E HN 0.181 nan 8.360 nan 0.000 0.416 85 V N 3.418 123.281 119.914 -0.085 0.000 2.432 85 V HA 0.001 4.122 4.120 0.001 0.000 0.275 85 V C 1.140 177.184 176.094 -0.082 0.000 1.043 85 V CA 0.167 62.413 62.300 -0.090 0.000 0.925 85 V CB 1.267 32.965 31.823 -0.209 0.000 0.985 85 V HN 0.824 nan 8.190 nan 0.000 0.466 86 E N 3.577 123.751 120.200 -0.044 0.000 2.102 86 E HA 0.058 4.409 4.350 0.001 0.000 0.190 86 E C -0.131 176.443 176.600 -0.044 0.000 0.971 86 E CA 0.720 57.093 56.400 -0.044 0.000 0.821 86 E CB 0.682 30.359 29.700 -0.038 0.000 0.777 86 E HN 0.542 nan 8.360 nan 0.000 0.460 87 V N 1.398 121.295 119.914 -0.028 0.000 2.686 87 V HA 0.274 4.395 4.120 0.001 0.000 0.306 87 V C -0.657 175.461 176.094 0.041 0.000 1.065 87 V CA -0.907 61.393 62.300 -0.000 0.000 0.894 87 V CB 1.972 33.801 31.823 0.010 0.000 1.004 87 V HN -0.116 nan 8.190 nan 0.000 0.424 88 V N 5.716 125.661 119.914 0.052 0.000 2.370 88 V HA 0.499 4.620 4.120 0.001 0.000 0.279 88 V C -0.202 175.955 176.094 0.106 0.000 1.029 88 V CA -0.262 62.101 62.300 0.105 0.000 0.870 88 V CB 1.480 33.371 31.823 0.114 0.000 0.984 88 V HN 0.711 nan 8.190 nan 0.000 0.451 89 I N 5.447 126.103 120.570 0.144 0.000 2.388 89 I HA 0.402 4.573 4.170 0.001 0.000 0.281 89 I C 0.134 176.427 176.117 0.294 0.000 1.046 89 I CA -0.239 61.150 61.300 0.149 0.000 1.187 89 I CB 0.887 38.910 38.000 0.039 0.000 1.351 89 I HN 0.524 nan 8.210 nan 0.000 0.472 90 K N 5.294 125.851 120.400 0.262 0.000 2.156 90 K HA 0.253 4.574 4.320 0.001 0.000 0.271 90 K C 0.040 176.862 176.600 0.369 0.000 0.995 90 K CA -0.653 55.794 56.287 0.267 0.000 0.890 90 K CB 0.889 33.476 32.500 0.146 0.000 1.073 90 K HN 0.465 nan 8.250 nan 0.000 0.454 91 H N 4.165 123.336 119.070 0.168 0.000 3.107 91 H HA -0.033 4.523 4.556 0.001 0.000 0.301 91 H C 0.390 175.785 175.328 0.112 0.000 0.981 91 H CA 0.717 56.781 56.048 0.027 0.000 1.443 91 H CB 0.716 30.208 29.762 -0.449 0.000 1.479 91 H HN 0.685 nan 8.280 nan 0.000 0.564 92 N N 4.309 123.090 118.700 0.135 0.000 2.430 92 N HA -0.130 4.610 4.740 0.001 0.000 0.186 92 N C 1.160 176.746 175.510 0.126 0.000 1.032 92 N CA 0.915 54.044 53.050 0.131 0.000 0.893 92 N CB 0.101 38.621 38.487 0.056 0.000 0.957 92 N HN 0.603 nan 8.380 nan 0.000 0.442 93 R N -0.675 119.939 120.500 0.189 0.000 2.334 93 R HA 0.124 4.464 4.340 0.001 0.000 0.216 93 R C 0.054 176.309 176.300 -0.074 0.000 0.905 93 R CA -0.464 55.520 56.100 -0.193 0.000 1.064 93 R CB 0.015 29.769 30.300 -0.909 0.000 1.046 93 R HN 0.037 nan 8.270 nan 0.000 0.508 94 F N 1.552 121.515 119.950 0.022 0.000 2.572 94 F HA 0.084 4.612 4.527 0.001 0.000 0.370 94 F C 0.207 176.003 175.800 -0.007 0.000 1.103 94 F CA 0.623 58.648 58.000 0.041 0.000 1.286 94 F CB 0.914 39.940 39.000 0.042 0.000 1.105 94 F HN -0.259 nan 8.300 nan 0.000 0.583 95 T N 5.399 119.217 114.554 -1.226 0.000 2.956 95 T HA 0.243 4.594 4.350 0.001 0.000 0.312 95 T C 0.472 174.365 174.700 -1.345 0.000 1.151 95 T CA -0.792 60.691 62.100 -1.027 0.000 1.024 95 T CB 1.466 70.081 68.868 -0.420 0.000 1.140 95 T HN 0.787 nan 8.240 nan 0.000 0.473 96 K N 1.551 121.356 120.400 -0.992 0.000 2.360 96 K HA -0.074 4.246 4.320 0.001 0.000 0.201 96 K C 1.787 178.212 176.600 -0.292 0.000 1.046 96 K CA 1.047 56.956 56.287 -0.631 0.000 0.945 96 K CB 0.131 32.407 32.500 -0.375 0.000 0.750 96 K HN 0.722 nan 8.250 nan 0.000 0.464 97 E N 0.460 120.488 120.200 -0.287 0.000 2.077 97 E HA -0.177 4.173 4.350 0.001 0.000 0.193 97 E C 1.486 177.999 176.600 -0.145 0.000 0.989 97 E CA 1.827 58.127 56.400 -0.166 0.000 0.800 97 E CB 0.233 29.855 29.700 -0.130 0.000 0.746 97 E HN 0.362 nan 8.360 nan 0.000 0.452 98 T N -4.212 110.237 114.554 -0.175 0.000 2.959 98 T HA 0.022 4.372 4.350 0.001 0.000 0.254 98 T C 0.379 175.028 174.700 -0.085 0.000 1.003 98 T CA 0.074 62.109 62.100 -0.109 0.000 0.950 98 T CB -0.096 68.749 68.868 -0.037 0.000 1.090 98 T HN 0.260 nan 8.240 nan 0.000 0.503 99 Y N 1.406 121.485 120.300 -0.369 0.000 4.538 99 Y HA -0.174 4.376 4.550 0.001 0.000 0.225 99 Y C 0.421 176.379 175.900 0.096 0.000 1.074 99 Y CA 0.451 58.452 58.100 -0.164 0.000 1.942 99 Y CB -2.097 36.096 38.460 -0.445 0.000 1.618 99 Y HN 0.406 nan 8.280 nan 0.000 0.642 100 D N -0.612 119.853 120.400 0.107 0.000 2.344 100 D HA 0.257 4.898 4.640 0.001 0.000 0.244 100 D C 0.524 176.994 176.300 0.283 0.000 1.134 100 D CA 0.233 54.313 54.000 0.132 0.000 0.930 100 D CB 0.132 40.997 40.800 0.108 0.000 1.175 100 D HN 0.052 nan 8.370 nan 0.000 0.437 101 F N -0.246 119.743 119.950 0.064 0.000 3.074 101 F HA -0.236 4.292 4.527 0.001 0.000 0.287 101 F C 0.488 176.179 175.800 -0.182 0.000 0.932 101 F CA 0.296 58.157 58.000 -0.232 0.000 0.995 101 F CB -1.435 37.307 39.000 -0.430 0.000 0.966 101 F HN 0.286 nan 8.300 nan 0.000 0.721 102 D N 2.109 122.537 120.400 0.046 0.000 2.608 102 D HA 0.437 5.078 4.640 0.001 0.000 0.224 102 D C -0.034 176.133 176.300 -0.223 0.000 1.123 102 D CA 0.335 54.325 54.000 -0.016 0.000 1.030 102 D CB -0.009 40.925 40.800 0.224 0.000 1.093 102 D HN 0.461 nan 8.370 nan 0.000 0.497 103 I N 0.645 120.996 120.570 -0.365 0.000 2.752 103 I HA 0.677 4.848 4.170 0.001 0.000 0.295 103 I C -1.796 174.193 176.117 -0.213 0.000 1.219 103 I CA -0.628 60.457 61.300 -0.358 0.000 1.030 103 I CB 1.749 39.334 38.000 -0.692 0.000 1.259 103 I HN 0.205 nan 8.210 nan 0.000 0.423 104 A N 5.942 128.766 122.820 0.006 0.000 2.539 104 A HA 0.837 5.157 4.320 0.001 0.000 0.296 104 A C -1.955 175.819 177.584 0.317 0.000 1.073 104 A CA -0.524 51.645 52.037 0.219 0.000 0.700 104 A CB 2.057 21.116 19.000 0.097 0.000 1.296 104 A HN 0.427 nan 8.150 nan 0.000 0.405 105 V N 1.673 121.810 119.914 0.371 0.000 2.540 105 V HA 0.487 4.608 4.120 0.001 0.000 0.302 105 V C -0.710 175.545 176.094 0.267 0.000 1.035 105 V CA -0.344 62.132 62.300 0.293 0.000 0.873 105 V CB 1.534 33.478 31.823 0.203 0.000 0.992 105 V HN 0.718 nan 8.190 nan 0.000 0.428 106 L N 5.014 126.401 121.223 0.274 0.000 2.305 106 L HA 0.619 4.960 4.340 0.001 0.000 0.284 106 L C 0.176 177.143 176.870 0.163 0.000 1.013 106 L CA -0.459 54.510 54.840 0.215 0.000 0.819 106 L CB 1.414 43.600 42.059 0.212 0.000 1.227 106 L HN 0.557 nan 8.230 nan 0.000 0.417 107 R N 3.896 124.428 120.500 0.053 0.000 2.254 107 R HA 0.521 4.861 4.340 0.001 0.000 0.318 107 R C -0.853 175.382 176.300 -0.109 0.000 1.031 107 R CA -0.538 55.416 56.100 -0.243 0.000 0.905 107 R CB 0.711 30.858 30.300 -0.255 0.000 1.050 107 R HN 0.602 nan 8.270 nan 0.000 0.456 108 L N 4.603 125.781 121.223 -0.074 0.000 2.395 108 L HA 0.179 4.520 4.340 0.001 0.000 0.269 108 L C 1.676 178.629 176.870 0.138 0.000 1.133 108 L CA -0.197 54.665 54.840 0.036 0.000 0.812 108 L CB 1.143 43.192 42.059 -0.015 0.000 1.125 108 L HN 0.726 nan 8.230 nan 0.000 0.452 109 K N 0.523 120.988 120.400 0.107 0.000 2.057 109 K HA -0.099 4.222 4.320 0.001 0.000 0.207 109 K C 0.469 177.203 176.600 0.224 0.000 1.049 109 K CA 1.419 57.774 56.287 0.115 0.000 0.931 109 K CB 0.165 32.697 32.500 0.053 0.000 0.714 109 K HN 0.821 nan 8.250 nan 0.000 0.440 110 T N -0.117 114.562 114.554 0.207 0.000 2.861 110 T HA 0.402 4.753 4.350 0.001 0.000 0.287 110 T C -2.896 171.739 174.700 -0.109 0.000 1.003 110 T CA -2.320 59.858 62.100 0.129 0.000 0.977 110 T CB 2.113 71.022 68.868 0.069 0.000 0.996 110 T HN -0.108 nan 8.240 nan 0.000 0.448 111 P HA 0.247 nan 4.420 nan 0.000 0.268 111 P C -0.173 176.854 177.300 -0.454 0.000 1.205 111 P CA -0.398 62.097 63.100 -1.007 0.000 0.771 111 P CB 0.622 31.730 31.700 -0.986 0.000 0.858 112 I N 2.061 122.296 120.570 -0.559 0.000 2.588 112 I HA 0.055 4.226 4.170 0.001 0.000 0.283 112 I C 0.918 176.750 176.117 -0.476 0.000 1.119 112 I CA 0.393 61.451 61.300 -0.403 0.000 1.419 112 I CB 0.239 38.037 38.000 -0.337 0.000 1.394 112 I HN 0.214 nan 8.210 nan 0.000 0.562 113 T N 6.896 121.303 114.554 -0.244 0.000 2.738 113 T HA 0.352 4.703 4.350 0.001 0.000 0.298 113 T C -0.167 174.468 174.700 -0.108 0.000 0.962 113 T CA -0.379 61.572 62.100 -0.248 0.000 0.972 113 T CB -0.101 68.706 68.868 -0.101 0.000 0.928 113 T HN 0.067 nan 8.240 nan 0.000 0.474 114 F N 4.554 124.494 119.950 -0.017 0.000 2.471 114 F HA 0.491 5.018 4.527 0.001 0.000 0.353 114 F C 1.341 177.138 175.800 -0.006 0.000 1.113 114 F CA -0.841 57.154 58.000 -0.007 0.000 1.262 114 F CB 0.324 39.326 39.000 0.003 0.000 1.146 114 F HN 0.567 nan 8.300 nan 0.000 0.578 115 R N 1.437 122.058 120.500 0.201 0.000 3.034 115 R HA 0.594 4.934 4.340 0.001 0.000 0.264 115 R C -1.198 175.132 176.300 0.050 0.000 1.030 115 R CA -1.274 54.884 56.100 0.095 0.000 0.903 115 R CB 0.716 31.053 30.300 0.063 0.000 1.414 115 R HN 0.389 nan 8.270 nan 0.000 0.429 116 M N 2.535 122.146 119.600 0.018 0.000 2.260 116 M HA 0.106 4.587 4.480 0.001 0.000 0.348 116 M C -0.236 176.046 176.300 -0.029 0.000 1.342 116 M CA 1.041 56.331 55.300 -0.016 0.000 1.040 116 M CB -0.468 32.122 32.600 -0.016 0.000 1.810 116 M HN 0.744 nan 8.290 nan 0.000 0.453 117 N N 1.690 120.343 118.700 -0.078 0.000 2.909 117 N HA -0.147 4.594 4.740 0.001 0.000 0.242 117 N C -1.302 174.158 175.510 -0.084 0.000 0.975 117 N CA 1.093 54.077 53.050 -0.109 0.000 0.921 117 N CB -1.340 37.105 38.487 -0.071 0.000 1.112 117 N HN 0.482 nan 8.380 nan 0.000 0.581 118 V N -0.194 119.701 119.914 -0.033 0.000 2.498 118 V HA 0.835 4.955 4.120 0.001 0.000 0.283 118 V C -0.243 175.886 176.094 0.058 0.000 1.015 118 V CA -0.242 62.087 62.300 0.050 0.000 0.867 118 V CB 1.615 33.520 31.823 0.137 0.000 1.025 118 V HN 0.390 nan 8.190 nan 0.000 0.441 119 A N 6.371 129.147 122.820 -0.073 0.000 2.594 119 A HA 0.958 5.279 4.320 0.001 0.000 0.296 119 A C -3.342 174.127 177.584 -0.191 0.000 1.056 119 A CA -1.239 50.594 52.037 -0.340 0.000 0.693 119 A CB 2.272 21.146 19.000 -0.211 0.000 1.278 119 A HN 0.453 nan 8.150 nan 0.000 0.408 120 P HA 0.489 nan 4.420 nan 0.000 0.274 120 P C -0.121 177.223 177.300 0.073 0.000 1.231 120 P CA 0.015 63.061 63.100 -0.089 0.000 0.790 120 P CB 1.068 32.664 31.700 -0.173 0.000 0.951 121 A N 1.695 124.532 122.820 0.028 0.000 2.316 121 A HA 0.385 4.705 4.320 0.001 0.000 0.284 121 A C 0.081 177.556 177.584 -0.181 0.000 1.115 121 A CA -0.378 51.481 52.037 -0.297 0.000 0.812 121 A CB -0.064 18.605 19.000 -0.552 0.000 1.064 121 A HN 0.614 nan 8.150 nan 0.000 0.489 122 C N 1.830 120.969 119.300 -0.268 0.000 2.601 122 C HA 0.442 4.903 4.460 0.001 0.000 0.409 122 C C 1.000 176.050 174.990 0.100 0.000 1.293 122 C CA -0.341 58.588 59.018 -0.148 0.000 2.101 122 C CB -0.986 26.478 27.740 -0.460 0.000 2.639 122 C HN 0.742 nan 8.230 nan 0.000 0.592 123 L N 1.462 122.787 121.223 0.170 0.000 2.657 123 L HA 0.417 4.758 4.340 0.001 0.000 0.240 123 L C 0.524 177.587 176.870 0.323 0.000 1.151 123 L CA -0.412 54.566 54.840 0.231 0.000 0.831 123 L CB 0.319 42.471 42.059 0.155 0.000 1.539 123 L HN 0.637 nan 8.230 nan 0.000 0.511 124 E N -0.306 119.935 120.200 0.068 0.000 2.204 124 E HA 0.204 4.555 4.350 0.001 0.000 0.276 124 E C 0.222 176.876 176.600 0.089 0.000 0.974 124 E CA -0.479 55.956 56.400 0.059 0.000 0.815 124 E CB 2.236 31.936 29.700 0.001 0.000 1.119 124 E HN 0.340 nan 8.360 nan 0.000 0.393 125 R N 2.421 122.953 120.500 0.052 0.000 2.103 125 R HA -0.210 4.131 4.340 0.001 0.000 0.234 125 R C 0.934 177.231 176.300 -0.005 0.000 1.132 125 R CA 2.239 58.352 56.100 0.021 0.000 0.925 125 R CB -0.054 30.254 30.300 0.013 0.000 0.842 125 R HN 0.572 nan 8.270 nan 0.000 0.430 126 D N -0.594 119.811 120.400 0.008 0.000 2.123 126 D HA -0.218 4.422 4.640 0.001 0.000 0.196 126 D C 1.504 177.790 176.300 -0.022 0.000 0.992 126 D CA 1.256 55.247 54.000 -0.016 0.000 0.833 126 D CB -0.552 40.247 40.800 -0.001 0.000 0.954 126 D HN 0.447 nan 8.370 nan 0.000 0.455 127 W N 1.893 123.088 121.300 -0.176 0.000 2.388 127 W HA -0.065 4.596 4.660 0.001 0.000 0.294 127 W C 2.371 178.704 176.519 -0.310 0.000 1.212 127 W CA 2.122 59.320 57.345 -0.245 0.000 1.271 127 W CB -0.205 29.092 29.460 -0.271 0.000 1.126 127 W HN -0.036 nan 8.180 nan 0.000 0.535 128 A N 0.500 123.175 122.820 -0.242 0.000 1.873 128 A HA -0.217 4.104 4.320 0.001 0.000 0.215 128 A C 1.899 179.183 177.584 -0.500 0.000 1.186 128 A CA 1.827 53.568 52.037 -0.494 0.000 0.616 128 A CB -0.926 17.954 19.000 -0.200 0.000 0.823 128 A HN 0.399 nan 8.150 nan 0.000 0.442 129 E N 0.648 120.652 120.200 -0.326 0.000 2.097 129 E HA -0.159 4.192 4.350 0.001 0.000 0.196 129 E C 1.729 178.120 176.600 -0.348 0.000 1.000 129 E CA 1.584 57.804 56.400 -0.299 0.000 0.804 129 E CB -0.431 29.150 29.700 -0.198 0.000 0.740 129 E HN 0.700 nan 8.360 nan 0.000 0.454 130 S N 0.357 115.837 115.700 -0.367 0.000 2.768 130 S HA 0.121 4.592 4.470 0.001 0.000 0.246 130 S C 1.106 175.426 174.600 -0.467 0.000 1.006 130 S CA -0.155 57.836 58.200 -0.349 0.000 1.075 130 S CB 0.007 63.055 63.200 -0.254 0.000 0.786 130 S HN 0.124 nan 8.310 nan 0.000 0.468 131 M N 0.167 119.388 119.600 -0.632 0.000 2.816 131 M HA -0.235 4.246 4.480 0.001 0.000 0.152 131 M C 1.374 177.126 176.300 -0.913 0.000 0.690 131 M CA 2.220 56.991 55.300 -0.883 0.000 0.578 131 M CB -3.282 28.909 32.600 -0.681 0.000 2.121 131 M HN 0.801 nan 8.290 nan 0.000 0.269 132 T N -2.337 111.864 114.554 -0.587 0.000 3.129 132 T HA 0.133 4.483 4.350 0.001 0.000 0.251 132 T C 0.913 175.426 174.700 -0.312 0.000 1.117 132 T CA 0.071 61.922 62.100 -0.416 0.000 1.034 132 T CB 0.228 68.914 68.868 -0.305 0.000 0.968 132 T HN 0.430 nan 8.240 nan 0.000 0.526 133 Q N 1.452 121.066 119.800 -0.310 0.000 2.492 133 Q HA 0.214 4.554 4.340 0.001 0.000 0.238 133 Q C 1.272 177.271 176.000 -0.002 0.000 1.045 133 Q CA 0.023 55.766 55.803 -0.100 0.000 0.934 133 Q CB 1.057 29.800 28.738 0.008 0.000 1.276 133 Q HN 0.369 nan 8.270 nan 0.000 0.521 134 K N 0.028 120.472 120.400 0.072 0.000 2.062 134 K HA -0.078 4.243 4.320 0.001 0.000 0.205 134 K C 0.531 177.264 176.600 0.221 0.000 1.051 134 K CA 1.365 57.719 56.287 0.112 0.000 0.941 134 K CB 0.329 32.864 32.500 0.058 0.000 0.719 134 K HN 0.792 nan 8.250 nan 0.000 0.440 135 T N -3.113 111.567 114.554 0.211 0.000 2.864 135 T HA 0.685 5.036 4.350 0.001 0.000 0.299 135 T C -0.152 174.589 174.700 0.067 0.000 1.166 135 T CA -0.780 61.383 62.100 0.104 0.000 1.007 135 T CB 2.035 70.925 68.868 0.036 0.000 1.219 135 T HN 0.130 nan 8.240 nan 0.000 0.506 136 G N 0.155 108.852 108.800 -0.171 0.000 2.818 136 G HA2 0.695 4.656 3.960 0.001 0.000 0.286 136 G HA3 0.695 4.656 3.960 0.001 0.000 0.286 136 G C -1.469 173.229 174.900 -0.337 0.000 1.364 136 G CA -0.969 43.934 45.100 -0.329 0.000 0.938 136 G HN 0.761 nan 8.290 nan 0.000 0.490 137 I N 0.819 121.159 120.570 -0.385 0.000 2.436 137 I HA 0.433 4.603 4.170 0.001 0.000 0.289 137 I C -0.389 175.598 176.117 -0.217 0.000 1.010 137 I CA -0.823 60.368 61.300 -0.182 0.000 1.098 137 I CB 1.138 39.145 38.000 0.012 0.000 1.266 137 I HN 0.251 nan 8.210 nan 0.000 0.434 138 V N 6.472 126.335 119.914 -0.086 0.000 2.769 138 V HA 0.839 4.960 4.120 0.001 0.000 0.312 138 V C -0.204 175.918 176.094 0.047 0.000 1.058 138 V CA -0.064 62.266 62.300 0.050 0.000 0.952 138 V CB 2.122 34.062 31.823 0.195 0.000 1.019 138 V HN 0.988 nan 8.190 nan 0.000 0.445 139 S N 3.468 119.207 115.700 0.065 0.000 2.579 139 S HA 1.021 5.491 4.470 0.001 0.000 0.272 139 S C -0.431 174.154 174.600 -0.026 0.000 1.141 139 S CA -0.100 58.094 58.200 -0.011 0.000 0.843 139 S CB 1.682 64.863 63.200 -0.032 0.000 1.122 139 S HN 2.012 nan 8.310 nan 0.000 0.468 140 G N -0.126 108.591 108.800 -0.139 0.000 2.315 140 G HA2 0.434 4.395 3.960 0.001 0.000 0.294 140 G HA3 0.434 4.395 3.960 0.001 0.000 0.294 140 G C -1.257 173.472 174.900 -0.285 0.000 1.300 140 G CA -0.776 44.237 45.100 -0.145 0.000 0.843 140 G HN 0.611 nan 8.290 nan 0.000 0.527 141 F N 1.558 121.503 119.950 -0.009 0.000 2.639 141 F HA 0.411 4.939 4.527 0.001 0.000 0.302 141 F C 1.819 177.617 175.800 -0.004 0.000 1.097 141 F CA 0.287 58.281 58.000 -0.010 0.000 1.294 141 F CB 0.893 39.885 39.000 -0.013 0.000 1.027 141 F HN 0.656 nan 8.300 nan 0.000 0.550 142 G N 0.402 109.278 108.800 0.127 0.000 2.570 142 G HA2 0.220 4.180 3.960 0.001 0.000 0.276 142 G HA3 0.220 4.180 3.960 0.001 0.000 0.276 142 G C 0.039 174.974 174.900 0.059 0.000 1.346 142 G CA -0.761 44.395 45.100 0.093 0.000 1.034 142 G HN 0.115 nan 8.290 nan 0.000 0.512 143 R N -0.876 119.654 120.500 0.049 0.000 2.640 143 R HA 0.076 4.417 4.340 0.001 0.000 0.270 143 R C 1.542 177.827 176.300 -0.024 0.000 1.024 143 R CA 0.808 56.926 56.100 0.030 0.000 1.085 143 R CB 0.261 30.589 30.300 0.046 0.000 0.963 143 R HN 0.667 nan 8.270 nan 0.000 0.426 144 T N -1.543 112.967 114.554 -0.074 0.000 3.065 144 T HA 0.066 4.417 4.350 0.001 0.000 0.252 144 T C 0.605 174.977 174.700 -0.547 0.000 1.099 144 T CA 0.411 62.361 62.100 -0.251 0.000 1.063 144 T CB 0.088 68.804 68.868 -0.253 0.000 0.948 144 T HN 0.526 nan 8.240 nan 0.000 0.506 148 K N 1.067 121.516 120.400 0.081 0.000 2.358 148 K HA 0.296 4.616 4.320 0.001 0.000 0.197 148 K C 0.652 177.294 176.600 0.070 0.000 1.025 148 K CA 0.549 56.873 56.287 0.060 0.000 1.104 148 K CB 1.291 33.815 32.500 0.040 0.000 0.855 148 K HN 0.186 nan 8.250 nan 0.000 0.531 149 G N 0.814 109.677 108.800 0.105 0.000 2.508 149 G HA2 0.245 4.205 3.960 0.001 0.000 0.278 149 G HA3 0.245 4.205 3.960 0.001 0.000 0.278 149 G C -0.259 174.693 174.900 0.087 0.000 1.389 149 G CA -0.546 44.621 45.100 0.111 0.000 1.050 149 G HN 0.064 nan 8.290 nan 0.000 0.522 150 R N -0.189 120.362 120.500 0.085 0.000 2.531 150 R HA 0.182 4.523 4.340 0.001 0.000 0.273 150 R C 0.212 176.551 176.300 0.066 0.000 1.070 150 R CA -0.256 55.885 56.100 0.069 0.000 1.112 150 R CB 0.698 31.037 30.300 0.065 0.000 1.049 150 R HN 0.537 nan 8.270 nan 0.000 0.508 151 Q N 0.610 120.452 119.800 0.070 0.000 2.395 151 Q HA -0.000 4.340 4.340 0.001 0.000 0.271 151 Q C -0.033 176.019 176.000 0.086 0.000 1.026 151 Q CA 0.381 56.233 55.803 0.082 0.000 0.900 151 Q CB 0.934 29.728 28.738 0.094 0.000 1.266 151 Q HN 0.406 nan 8.270 nan 0.000 0.430 152 S N 0.336 116.097 115.700 0.102 0.000 2.549 152 S HA 0.046 4.517 4.470 0.001 0.000 0.279 152 S C 1.137 175.853 174.600 0.193 0.000 1.321 152 S CA -0.215 58.050 58.200 0.109 0.000 1.054 152 S CB 0.590 63.829 63.200 0.065 0.000 0.899 152 S HN 0.708 nan 8.310 nan 0.000 0.497 153 T N 2.720 117.362 114.554 0.148 0.000 3.088 153 T HA 0.218 4.568 4.350 0.001 0.000 0.259 153 T C 0.565 175.419 174.700 0.256 0.000 1.122 153 T CA 0.117 62.316 62.100 0.164 0.000 1.095 153 T CB 0.009 68.928 68.868 0.086 0.000 0.930 153 T HN 0.412 nan 8.240 nan 0.000 0.508 154 R N 0.958 121.578 120.500 0.200 0.000 2.664 154 R HA 0.534 4.875 4.340 0.001 0.000 0.286 154 R C -0.760 175.488 176.300 -0.087 0.000 0.967 154 R CA -1.288 54.890 56.100 0.131 0.000 0.933 154 R CB 1.408 31.726 30.300 0.031 0.000 1.146 154 R HN 0.219 nan 8.270 nan 0.000 0.468 155 L N 2.356 123.373 121.223 -0.344 0.000 2.462 155 L HA 0.167 4.508 4.340 0.001 0.000 0.272 155 L C -0.291 176.331 176.870 -0.413 0.000 1.166 155 L CA 0.869 55.196 54.840 -0.854 0.000 0.880 155 L CB 0.107 41.701 42.059 -0.775 0.000 1.142 155 L HN 0.411 nan 8.230 nan 0.000 0.473 156 K N 6.273 126.449 120.400 -0.373 0.000 2.208 156 K HA 0.708 5.029 4.320 0.001 0.000 0.247 156 K C -0.713 175.785 176.600 -0.170 0.000 0.953 156 K CA -0.781 55.383 56.287 -0.206 0.000 0.837 156 K CB 2.045 34.458 32.500 -0.144 0.000 1.131 156 K HN 0.767 nan 8.250 nan 0.000 0.431 157 M N 0.624 120.156 119.600 -0.113 0.000 2.619 157 M HA 0.687 5.168 4.480 0.001 0.000 0.297 157 M C -1.652 174.622 176.300 -0.044 0.000 1.229 157 M CA -1.204 54.051 55.300 -0.075 0.000 0.860 157 M CB 1.888 34.441 32.600 -0.078 0.000 1.741 157 M HN 0.456 nan 8.290 nan 0.000 0.462 158 L N 1.033 122.243 121.223 -0.022 0.000 2.493 158 L HA 0.522 4.863 4.340 0.001 0.000 0.265 158 L C -1.311 175.553 176.870 -0.011 0.000 0.954 158 L CA -0.012 54.823 54.840 -0.009 0.000 0.844 158 L CB 2.505 44.566 42.059 0.004 0.000 1.302 158 L HN 0.968 nan 8.230 nan 0.000 0.405 159 E N 3.105 123.301 120.200 -0.006 0.000 2.259 159 E HA 0.551 4.902 4.350 0.001 0.000 0.281 159 E C -1.146 175.446 176.600 -0.013 0.000 1.037 159 E CA -0.513 55.880 56.400 -0.013 0.000 0.854 159 E CB 0.992 30.696 29.700 0.007 0.000 1.051 159 E HN 0.524 nan 8.360 nan 0.000 0.409 160 V N 2.584 122.470 119.914 -0.048 0.000 2.483 160 V HA 0.524 4.645 4.120 0.001 0.000 0.297 160 V C -2.608 173.445 176.094 -0.069 0.000 1.027 160 V CA -2.862 59.421 62.300 -0.029 0.000 0.855 160 V CB 1.221 33.044 31.823 -0.000 0.000 0.995 160 V HN 0.585 nan 8.190 nan 0.000 0.424 161 P HA 0.211 nan 4.420 nan 0.000 0.268 161 P C -0.755 176.531 177.300 -0.023 0.000 1.204 161 P CA 0.273 63.380 63.100 0.012 0.000 0.768 161 P CB 0.092 31.822 31.700 0.051 0.000 0.842 162 Y N 0.984 121.298 120.300 0.024 0.000 2.597 162 Y HA 0.157 4.708 4.550 0.001 0.000 0.336 162 Y C 0.978 176.851 175.900 -0.045 0.000 1.216 162 Y CA 0.571 58.671 58.100 0.001 0.000 1.463 162 Y CB 0.250 38.669 38.460 -0.068 0.000 1.303 162 Y HN 0.077 nan 8.280 nan 0.000 0.576 163 V N 3.020 122.974 119.914 0.067 0.000 2.555 163 V HA 0.109 4.229 4.120 0.001 0.000 0.302 163 V C -0.496 175.536 176.094 -0.102 0.000 1.038 163 V CA -1.327 60.888 62.300 -0.141 0.000 0.887 163 V CB 1.838 33.363 31.823 -0.497 0.000 0.991 163 V HN 0.756 nan 8.190 nan 0.000 0.434 164 D N 2.871 123.200 120.400 -0.118 0.000 2.487 164 D HA 0.009 4.650 4.640 0.001 0.000 0.243 164 D C 1.384 177.635 176.300 -0.081 0.000 1.154 164 D CA 0.254 54.207 54.000 -0.078 0.000 0.876 164 D CB 0.691 41.453 40.800 -0.063 0.000 1.161 164 D HN 0.532 nan 8.370 nan 0.000 0.478 165 R N 3.340 123.817 120.500 -0.038 0.000 2.119 165 R HA -0.237 4.103 4.340 0.001 0.000 0.246 165 R C 1.233 177.526 176.300 -0.011 0.000 1.146 165 R CA 1.793 57.884 56.100 -0.014 0.000 0.962 165 R CB -0.089 30.211 30.300 -0.000 0.000 0.863 165 R HN 0.595 nan 8.270 nan 0.000 0.442 166 N N -0.156 118.535 118.700 -0.014 0.000 2.188 166 N HA -0.091 4.650 4.740 0.001 0.000 0.184 166 N C 1.770 177.286 175.510 0.010 0.000 1.018 166 N CA 1.441 54.492 53.050 0.001 0.000 0.858 166 N CB -0.172 38.314 38.487 -0.002 0.000 0.989 166 N HN 0.170 nan 8.380 nan 0.000 0.426 167 S N 0.757 116.450 115.700 -0.011 0.000 2.368 167 S HA -0.135 4.336 4.470 0.001 0.000 0.225 167 S C 2.273 176.907 174.600 0.057 0.000 1.030 167 S CA 0.743 58.952 58.200 0.013 0.000 0.999 167 S CB -0.437 62.739 63.200 -0.039 0.000 0.844 167 S HN 0.500 nan 8.310 nan 0.000 0.459 168 c N 1.960 120.544 118.600 -0.028 0.000 2.453 168 c HA -0.004 4.567 4.570 0.001 0.000 0.277 168 c C 2.491 176.650 174.090 0.115 0.000 1.262 168 c CA 0.830 57.186 56.329 0.045 0.000 1.718 168 c CB -1.121 41.354 42.510 -0.059 0.000 2.031 168 c HN 0.535 nan 8.230 nan 0.000 0.480 169 K N 0.338 120.784 120.400 0.076 0.000 2.044 169 K HA -0.154 4.167 4.320 0.001 0.000 0.210 169 K C 1.881 178.533 176.600 0.087 0.000 1.049 169 K CA 1.617 57.956 56.287 0.087 0.000 0.927 169 K CB -0.378 32.159 32.500 0.061 0.000 0.713 169 K HN 0.529 nan 8.250 nan 0.000 0.443 170 L N 1.066 122.335 121.223 0.077 0.000 2.127 170 L HA -0.181 4.159 4.340 0.001 0.000 0.211 170 L C 2.515 179.433 176.870 0.080 0.000 1.089 170 L CA 1.394 56.275 54.840 0.067 0.000 0.757 170 L CB -0.570 41.525 42.059 0.060 0.000 0.899 170 L HN 0.312 nan 8.230 nan 0.000 0.434 171 S N -2.429 113.348 115.700 0.128 0.000 2.496 171 S HA -0.020 4.451 4.470 0.001 0.000 0.224 171 S C 1.046 175.704 174.600 0.098 0.000 0.996 171 S CA -0.079 58.193 58.200 0.121 0.000 0.927 171 S CB 0.064 63.390 63.200 0.210 0.000 0.774 171 S HN 0.241 nan 8.310 nan 0.000 0.524 172 S N 0.438 116.212 115.700 0.123 0.000 2.489 172 S HA 0.499 4.970 4.470 0.001 0.000 0.291 172 S C 0.834 175.472 174.600 0.063 0.000 1.151 172 S CA -0.655 57.645 58.200 0.165 0.000 1.082 172 S CB 1.369 64.730 63.200 0.268 0.000 1.019 172 S HN 0.335 nan 8.310 nan 0.000 0.492 173 S N 3.275 118.952 115.700 -0.039 0.000 2.453 173 S HA 0.175 4.646 4.470 0.001 0.000 0.231 173 S C -0.213 174.064 174.600 -0.538 0.000 1.005 173 S CA 0.732 58.694 58.200 -0.397 0.000 0.949 173 S CB -0.226 62.526 63.200 -0.746 0.000 0.774 173 S HN 0.655 nan 8.310 nan 0.000 0.510 174 F N 0.178 120.175 119.950 0.078 0.000 2.556 174 F HA 0.517 5.044 4.527 0.001 0.000 0.327 174 F C 0.151 176.019 175.800 0.115 0.000 1.059 174 F CA -1.576 56.438 58.000 0.024 0.000 0.953 174 F CB 0.552 39.455 39.000 -0.163 0.000 1.227 174 F HN -0.169 nan 8.300 nan 0.000 0.478 175 I N 3.840 124.566 120.570 0.260 0.000 2.741 175 I HA -0.039 4.131 4.170 0.001 0.000 0.288 175 I C -0.351 175.926 176.117 0.267 0.000 1.192 175 I CA 0.325 61.743 61.300 0.198 0.000 1.426 175 I CB 0.021 38.098 38.000 0.128 0.000 1.367 175 I HN 0.182 nan 8.210 nan 0.000 0.563 176 I N 6.474 127.177 120.570 0.222 0.000 2.304 176 I HA 0.178 4.348 4.170 0.001 0.000 0.291 176 I C 0.781 176.975 176.117 0.130 0.000 1.018 176 I CA -0.214 61.212 61.300 0.209 0.000 1.260 176 I CB 0.654 38.743 38.000 0.148 0.000 1.390 176 I HN 0.580 nan 8.210 nan 0.000 0.475 177 T N 2.571 117.195 114.554 0.117 0.000 2.897 177 T HA 0.269 4.620 4.350 0.001 0.000 0.278 177 T C 1.075 175.784 174.700 0.016 0.000 0.981 177 T CA -0.650 61.478 62.100 0.047 0.000 0.973 177 T CB 1.166 70.035 68.868 0.002 0.000 1.092 177 T HN 0.649 nan 8.240 nan 0.000 0.543 178 Q N 0.643 120.427 119.800 -0.026 0.000 2.364 178 Q HA -0.119 4.221 4.340 0.001 0.000 0.209 178 Q C 1.031 176.985 176.000 -0.076 0.000 0.977 178 Q CA 1.169 56.944 55.803 -0.046 0.000 0.885 178 Q CB -0.459 28.238 28.738 -0.067 0.000 0.941 178 Q HN 0.552 nan 8.270 nan 0.000 0.464 179 N N -0.056 118.576 118.700 -0.115 0.000 2.398 179 N HA 0.173 4.914 4.740 0.001 0.000 0.188 179 N C -0.226 175.337 175.510 0.089 0.000 1.122 179 N CA 0.535 53.531 53.050 -0.091 0.000 0.866 179 N CB 0.285 38.629 38.487 -0.239 0.000 0.970 179 N HN 0.374 nan 8.380 nan 0.000 0.462 180 M N 0.005 119.658 119.600 0.088 0.000 2.591 180 M HA 0.447 4.928 4.480 0.001 0.000 0.306 180 M C -0.991 175.407 176.300 0.163 0.000 1.190 180 M CA -1.046 54.308 55.300 0.090 0.000 0.889 180 M CB 2.455 35.100 32.600 0.075 0.000 1.728 180 M HN -0.077 nan 8.290 nan 0.000 0.458 181 F N -0.909 119.055 119.950 0.023 0.000 2.650 181 F HA 0.899 5.427 4.527 0.001 0.000 0.320 181 F C -1.473 174.335 175.800 0.012 0.000 1.091 181 F CA -1.244 56.759 58.000 0.005 0.000 0.962 181 F CB 0.933 39.941 39.000 0.012 0.000 1.363 181 F HN 0.512 nan 8.300 nan 0.000 0.482 182 c N 1.826 120.515 118.600 0.148 0.000 2.435 182 c HA 1.008 5.578 4.570 0.001 0.000 0.333 182 c C 0.043 174.198 174.090 0.108 0.000 1.202 182 c CA -0.207 56.133 56.329 0.019 0.000 1.830 182 c CB 0.497 42.959 42.510 -0.080 0.000 2.326 182 c HN 1.141 nan 8.230 nan 0.000 0.507 183 A N 1.541 124.424 122.820 0.106 0.000 2.606 183 A HA 0.995 5.316 4.320 0.001 0.000 0.293 183 A C -0.146 177.542 177.584 0.174 0.000 1.082 183 A CA 0.376 52.449 52.037 0.060 0.000 0.685 183 A CB 1.090 19.995 19.000 -0.158 0.000 1.284 183 A HN 2.495 nan 8.150 nan 0.000 0.408 184 G N -0.393 108.489 108.800 0.137 0.000 2.358 184 G HA2 0.280 4.241 3.960 0.001 0.000 0.198 184 G HA3 0.280 4.241 3.960 0.001 0.000 0.198 184 G C 1.113 176.157 174.900 0.241 0.000 1.220 184 G CA 0.800 46.010 45.100 0.185 0.000 1.187 184 G HN 2.334 nan 8.290 nan 0.000 0.544 185 T N -0.577 113.953 114.554 -0.041 0.000 2.814 185 T HA -0.268 4.083 4.350 0.001 0.000 0.264 185 T C 1.259 175.952 174.700 -0.012 0.000 1.050 185 T CA 2.481 64.560 62.100 -0.034 0.000 1.147 185 T CB -0.409 68.449 68.868 -0.016 0.000 0.833 185 T HN 0.836 nan 8.240 nan 0.000 0.498 186 K N 1.539 121.943 120.400 0.007 0.000 2.489 186 K HA -0.029 4.291 4.320 0.001 0.000 0.278 186 K C 0.192 176.801 176.600 0.015 0.000 1.000 186 K CA -0.099 56.198 56.287 0.017 0.000 1.012 186 K CB 0.329 32.846 32.500 0.028 0.000 0.903 186 K HN 0.169 nan 8.250 nan 0.000 0.485 187 Q N 3.870 123.682 119.800 0.020 0.000 3.254 187 Q HA 0.071 4.411 4.340 0.001 0.000 0.315 187 Q C -0.996 175.019 176.000 0.026 0.000 1.405 187 Q CA 0.638 56.457 55.803 0.027 0.000 0.966 187 Q CB -0.012 28.752 28.738 0.044 0.000 1.706 187 Q HN 0.518 nan 8.270 nan 0.000 0.525 188 E N 0.792 121.006 120.200 0.022 0.000 2.278 188 E HA 0.440 4.790 4.350 0.001 0.000 0.272 188 E C -1.365 175.253 176.600 0.030 0.000 0.890 188 E CA -0.464 55.949 56.400 0.020 0.000 0.770 188 E CB 1.792 31.505 29.700 0.023 0.000 1.212 188 E HN 0.070 nan 8.360 nan 0.000 0.415 189 D N 0.636 121.052 120.400 0.026 0.000 2.742 189 D HA 0.391 5.031 4.640 0.001 0.000 0.262 189 D C -1.395 174.924 176.300 0.031 0.000 1.240 189 D CA -0.345 53.679 54.000 0.040 0.000 0.752 189 D CB 1.588 42.400 40.800 0.019 0.000 1.290 189 D HN 0.453 nan 8.370 nan 0.000 0.420 190 A N 0.256 123.104 122.820 0.047 0.000 2.327 190 A HA 0.625 4.946 4.320 0.001 0.000 0.255 190 A C 0.204 177.783 177.584 -0.008 0.000 1.099 190 A CA -0.058 51.993 52.037 0.023 0.000 0.801 190 A CB 0.469 19.486 19.000 0.027 0.000 1.062 190 A HN 0.671 nan 8.150 nan 0.000 0.496 191 c N -1.066 117.533 118.600 -0.001 0.000 3.340 191 c HA 0.547 5.118 4.570 0.001 0.000 0.333 191 c C -0.031 174.076 174.090 0.028 0.000 1.464 191 c CA -0.490 55.843 56.329 0.006 0.000 1.337 191 c CB 0.986 43.502 42.510 0.010 0.000 1.740 191 c HN 1.026 nan 8.230 nan 0.000 0.450 192 Q N 0.417 120.243 119.800 0.043 0.000 2.304 192 Q HA 0.362 4.702 4.340 0.001 0.000 0.301 192 Q C 1.207 177.257 176.000 0.084 0.000 1.063 192 Q CA 2.012 57.860 55.803 0.074 0.000 0.947 192 Q CB 0.337 29.120 28.738 0.075 0.000 1.201 192 Q HN 1.523 nan 8.270 nan 0.000 0.389 193 G N 3.372 112.235 108.800 0.105 0.000 2.336 193 G HA2 -0.259 3.702 3.960 0.001 0.000 0.233 193 G HA3 -0.259 3.702 3.960 0.001 0.000 0.233 193 G C 0.472 175.418 174.900 0.076 0.000 1.053 193 G CA 0.306 45.464 45.100 0.096 0.000 0.625 193 G HN 0.763 nan 8.290 nan 0.000 0.511 194 D N 1.451 121.892 120.400 0.068 0.000 2.289 194 D HA 0.134 4.775 4.640 0.001 0.000 0.207 194 D C 1.440 177.772 176.300 0.052 0.000 0.966 194 D CA 0.950 54.984 54.000 0.058 0.000 0.868 194 D CB -0.125 40.702 40.800 0.044 0.000 0.943 194 D HN 0.486 nan 8.370 nan 0.000 0.514 195 S N -0.112 115.629 115.700 0.069 0.000 2.642 195 S HA 0.244 4.714 4.470 0.001 0.000 0.308 195 S C 1.607 176.209 174.600 0.003 0.000 1.255 195 S CA 0.596 58.856 58.200 0.101 0.000 1.057 195 S CB 0.778 64.140 63.200 0.270 0.000 0.785 195 S HN 0.479 nan 8.310 nan 0.000 0.500 196 G N 2.023 110.822 108.800 -0.002 0.000 2.241 196 G HA2 -0.168 3.792 3.960 0.001 0.000 0.244 196 G HA3 -0.168 3.792 3.960 0.001 0.000 0.244 196 G C 0.436 175.350 174.900 0.024 0.000 0.998 196 G CA -0.005 45.065 45.100 -0.051 0.000 0.621 196 G HN 1.183 nan 8.290 nan 0.000 0.519 197 G N 0.597 109.434 108.800 0.061 0.000 2.588 197 G HA2 0.620 4.581 3.960 0.001 0.000 0.278 197 G HA3 0.620 4.581 3.960 0.001 0.000 0.278 197 G C -2.261 172.740 174.900 0.169 0.000 1.307 197 G CA -0.376 44.789 45.100 0.109 0.000 1.016 197 G HN 0.317 nan 8.290 nan 0.000 0.503 198 P HA 0.167 nan 4.420 nan 0.000 0.284 198 P C -1.042 176.410 177.300 0.253 0.000 1.253 198 P CA -0.138 63.092 63.100 0.216 0.000 0.800 198 P CB 1.266 33.111 31.700 0.242 0.000 0.961 199 H N 3.267 122.431 119.070 0.157 0.000 2.587 199 H HA 0.447 5.004 4.556 0.001 0.000 0.325 199 H C -1.200 174.172 175.328 0.074 0.000 1.012 199 H CA -0.689 55.417 56.048 0.097 0.000 1.213 199 H CB 1.251 31.033 29.762 0.033 0.000 1.431 199 H HN 0.203 nan 8.280 nan 0.000 0.492 200 V N 2.826 122.661 119.914 -0.132 0.000 2.864 200 V HA 0.680 4.801 4.120 0.001 0.000 0.314 200 V C -0.321 175.773 176.094 0.001 0.000 1.073 200 V CA -0.712 61.573 62.300 -0.025 0.000 0.956 200 V CB 1.883 33.609 31.823 -0.163 0.000 1.023 200 V HN 0.747 nan 8.190 nan 0.000 0.435 201 T N 3.171 117.821 114.554 0.160 0.000 2.841 201 T HA 0.479 4.830 4.350 0.001 0.000 0.285 201 T C -0.315 174.493 174.700 0.180 0.000 0.991 201 T CA -0.432 61.776 62.100 0.179 0.000 0.966 201 T CB 1.280 70.283 68.868 0.226 0.000 0.962 201 T HN 0.904 nan 8.240 nan 0.000 0.438 202 R N 2.689 123.200 120.500 0.018 0.000 2.389 202 R HA 0.389 4.730 4.340 0.001 0.000 0.295 202 R C -1.300 175.042 176.300 0.070 0.000 1.075 202 R CA -0.303 55.638 56.100 -0.265 0.000 1.005 202 R CB 0.293 30.250 30.300 -0.573 0.000 0.987 202 R HN 0.533 nan 8.270 nan 0.000 0.452 203 F N 6.234 126.212 119.950 0.046 0.000 2.500 203 F HA 0.262 4.789 4.527 0.001 0.000 0.349 203 F C 0.099 175.962 175.800 0.105 0.000 1.127 203 F CA -0.295 57.781 58.000 0.126 0.000 0.998 203 F CB 0.604 39.783 39.000 0.298 0.000 1.237 203 F HN 0.827 nan 8.300 nan 0.000 0.439 204 K N 2.000 122.090 120.400 -0.517 0.000 4.777 204 K HA -0.284 4.036 4.320 0.001 0.000 0.247 204 K C 0.087 176.576 176.600 -0.185 0.000 0.718 204 K CA 1.957 58.032 56.287 -0.354 0.000 0.778 204 K CB -1.015 31.285 32.500 -0.333 0.000 0.780 204 K HN 0.587 nan 8.250 nan 0.000 0.811 205 D N 0.563 120.902 120.400 -0.102 0.000 2.469 205 D HA 0.145 4.786 4.640 0.001 0.000 0.215 205 D C -0.659 175.599 176.300 -0.071 0.000 1.154 205 D CA 0.426 54.379 54.000 -0.079 0.000 0.832 205 D CB 0.713 41.502 40.800 -0.019 0.000 1.008 205 D HN 0.251 nan 8.370 nan 0.000 0.506 206 T N 0.424 114.933 114.554 -0.076 0.000 2.794 206 T HA 0.342 4.693 4.350 0.001 0.000 0.280 206 T C -0.394 174.145 174.700 -0.268 0.000 0.987 206 T CA -0.401 61.615 62.100 -0.139 0.000 0.993 206 T CB 1.168 69.928 68.868 -0.180 0.000 0.939 206 T HN -0.129 nan 8.240 nan 0.000 0.449 207 Y N 2.049 122.187 120.300 -0.269 0.000 2.341 207 Y HA 0.520 5.070 4.550 0.001 0.000 0.340 207 Y C -0.235 175.336 175.900 -0.549 0.000 0.997 207 Y CA -0.986 56.929 58.100 -0.308 0.000 1.149 207 Y CB 0.542 38.751 38.460 -0.420 0.000 1.171 207 Y HN 0.545 nan 8.280 nan 0.000 0.494 208 F N 1.873 121.819 119.950 -0.007 0.000 2.480 208 F HA 0.433 4.960 4.527 0.001 0.000 0.329 208 F C -0.055 175.721 175.800 -0.041 0.000 1.091 208 F CA -1.242 56.751 58.000 -0.010 0.000 0.972 208 F CB 1.381 40.445 39.000 0.107 0.000 1.150 208 F HN 0.143 nan 8.300 nan 0.000 0.467 209 V N 3.440 123.428 119.914 0.123 0.000 2.439 209 V HA 0.161 4.282 4.120 0.001 0.000 0.271 209 V C 0.612 176.835 176.094 0.214 0.000 1.040 209 V CA 0.690 63.054 62.300 0.107 0.000 1.002 209 V CB 0.568 32.428 31.823 0.062 0.000 1.000 209 V HN 1.017 nan 8.190 nan 0.000 0.477 210 T N 2.886 117.604 114.554 0.274 0.000 2.969 210 T HA 0.473 4.824 4.350 0.001 0.000 0.250 210 T C 0.659 175.575 174.700 0.360 0.000 1.021 210 T CA 0.395 62.656 62.100 0.268 0.000 1.003 210 T CB 0.506 69.531 68.868 0.263 0.000 1.040 210 T HN 1.072 nan 8.240 nan 0.000 0.492 211 G N 0.490 109.552 108.800 0.437 0.000 2.695 211 G HA2 0.678 4.639 3.960 0.001 0.000 0.290 211 G HA3 0.678 4.639 3.960 0.001 0.000 0.290 211 G C -1.890 173.217 174.900 0.346 0.000 1.410 211 G CA -1.034 44.322 45.100 0.427 0.000 0.844 211 G HN 0.331 nan 8.290 nan 0.000 0.478 212 I N 0.866 121.604 120.570 0.279 0.000 2.418 212 I HA 0.253 4.424 4.170 0.001 0.000 0.287 212 I C 0.098 176.323 176.117 0.180 0.000 1.008 212 I CA -1.042 60.385 61.300 0.211 0.000 1.104 212 I CB 2.207 40.280 38.000 0.122 0.000 1.264 212 I HN 0.137 nan 8.210 nan 0.000 0.438 213 V N 5.322 125.341 119.914 0.175 0.000 2.506 213 V HA -0.068 4.052 4.120 0.001 0.000 0.296 213 V C 0.887 176.943 176.094 -0.063 0.000 1.004 213 V CA 0.818 63.076 62.300 -0.070 0.000 1.150 213 V CB 0.618 32.455 31.823 0.025 0.000 0.911 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.009 120.578 115.700 -0.218 0.000 3.142 214 S HA 0.380 4.851 4.470 0.001 0.000 0.223 214 S C -0.098 174.592 174.600 0.149 0.000 0.939 214 S CA 0.092 58.351 58.200 0.098 0.000 0.826 214 S CB 0.563 63.828 63.200 0.108 0.000 0.823 214 S HN 0.896 nan 8.310 nan 0.000 0.612 215 W N -0.285 120.858 121.300 -0.261 0.000 2.989 215 W HA 0.610 5.270 4.660 0.001 0.000 0.344 215 W C -0.775 175.582 176.519 -0.272 0.000 1.233 215 W CA -0.634 56.525 57.345 -0.311 0.000 1.187 215 W CB 0.336 29.499 29.460 -0.495 0.000 1.443 215 W HN 0.520 nan 8.180 nan 0.000 0.573 216 G N 0.324 109.191 108.800 0.111 0.000 2.673 216 G HA2 0.435 4.395 3.960 0.001 0.000 0.292 216 G HA3 0.435 4.395 3.960 0.001 0.000 0.292 216 G C -1.982 173.042 174.900 0.207 0.000 1.450 216 G CA -0.975 44.155 45.100 0.049 0.000 0.837 216 G HN 0.407 nan 8.290 nan 0.000 0.505 217 E N 0.699 121.033 120.200 0.224 0.000 2.070 217 E HA 0.449 4.799 4.350 0.001 0.000 0.282 217 E C 0.946 177.595 176.600 0.082 0.000 1.104 217 E CA 0.676 57.187 56.400 0.186 0.000 0.876 217 E CB 0.982 30.821 29.700 0.231 0.000 1.055 217 E HN 1.334 nan 8.360 nan 0.000 0.401 221 A N 1.906 124.726 122.820 -0.000 0.000 2.774 221 A HA -0.246 4.075 4.320 0.001 0.000 0.290 221 A C 1.244 178.817 177.584 -0.017 0.000 1.484 221 A CA 2.061 54.096 52.037 -0.003 0.000 0.863 221 A CB -1.167 17.845 19.000 0.019 0.000 0.989 221 A HN 0.900 nan 8.150 nan 0.000 0.554 222 R N -0.895 119.585 120.500 -0.032 0.000 0.595 222 R HA 0.281 4.621 4.340 0.001 0.000 0.044 222 R C 1.993 178.243 176.300 -0.084 0.000 0.435 222 R CA 0.482 56.556 56.100 -0.042 0.000 2.175 222 R CB -0.690 29.591 30.300 -0.031 0.000 0.479 222 R HN 1.332 nan 8.270 nan 0.000 0.808 223 G N 1.566 110.253 108.800 -0.189 0.000 2.405 223 G HA2 -0.301 3.659 3.960 0.001 0.000 0.330 223 G HA3 -0.301 3.659 3.960 0.001 0.000 0.330 223 G C -0.089 174.626 174.900 -0.309 0.000 0.950 223 G CA 1.290 46.259 45.100 -0.218 0.000 0.735 223 G HN 0.181 nan 8.290 nan 0.000 0.516 224 K N -1.203 118.959 120.400 -0.395 0.000 2.385 224 K HA 0.626 4.947 4.320 0.001 0.000 0.248 224 K C -0.886 175.401 176.600 -0.522 0.000 0.955 224 K CA -0.783 55.297 56.287 -0.345 0.000 0.816 224 K CB 1.755 34.184 32.500 -0.119 0.000 1.250 224 K HN 0.107 nan 8.250 nan 0.000 0.434 225 Y N -1.058 119.219 120.300 -0.038 0.000 2.650 225 Y HA 0.537 5.088 4.550 0.001 0.000 0.331 225 Y C 1.060 176.877 175.900 -0.137 0.000 1.082 225 Y CA -0.904 57.163 58.100 -0.056 0.000 1.171 225 Y CB 1.323 39.758 38.460 -0.041 0.000 1.326 225 Y HN 0.677 nan 8.280 nan 0.000 0.513 226 G N 1.239 110.086 108.800 0.079 0.000 2.377 226 G HA2 0.550 4.510 3.960 0.001 0.000 0.299 226 G HA3 0.550 4.510 3.960 0.001 0.000 0.299 226 G C -1.050 173.648 174.900 -0.336 0.000 1.150 226 G CA -0.440 44.562 45.100 -0.163 0.000 0.847 226 G HN 0.326 nan 8.290 nan 0.000 0.501 227 I N 1.326 121.409 120.570 -0.811 0.000 2.404 227 I HA 0.394 4.565 4.170 0.001 0.000 0.293 227 I C -0.915 174.588 176.117 -1.022 0.000 0.992 227 I CA -1.126 59.609 61.300 -0.941 0.000 1.149 227 I CB 1.134 38.098 38.000 -1.727 0.000 1.315 227 I HN 0.399 nan 8.210 nan 0.000 0.446 228 Y N 2.415 122.252 120.300 -0.772 0.000 2.485 228 Y HA 0.365 4.916 4.550 0.001 0.000 0.345 228 Y C 0.782 176.384 175.900 -0.497 0.000 0.998 228 Y CA -0.871 56.797 58.100 -0.720 0.000 1.059 228 Y CB 1.876 39.537 38.460 -1.332 0.000 1.234 228 Y HN 0.417 nan 8.280 nan 0.000 0.461 229 T N 2.892 117.422 114.554 -0.041 0.000 2.834 229 T HA 0.042 4.393 4.350 0.001 0.000 0.298 229 T C -0.023 174.836 174.700 0.265 0.000 0.966 229 T CA -0.495 61.674 62.100 0.115 0.000 1.141 229 T CB 0.141 69.073 68.868 0.107 0.000 0.905 229 T HN 0.353 nan 8.240 nan 0.000 0.535 230 K N 4.045 124.670 120.400 0.375 0.000 2.278 230 K HA 0.156 4.476 4.320 0.001 0.000 0.289 230 K C 0.958 177.779 176.600 0.369 0.000 1.080 230 K CA -0.302 56.268 56.287 0.471 0.000 0.934 230 K CB 0.139 32.831 32.500 0.321 0.000 1.093 230 K HN 0.381 nan 8.250 nan 0.000 0.459 231 V N 3.263 123.391 119.914 0.357 0.000 2.490 231 V HA -0.261 3.860 4.120 0.001 0.000 0.250 231 V C 2.377 178.618 176.094 0.245 0.000 1.061 231 V CA 2.345 64.850 62.300 0.342 0.000 1.064 231 V CB -0.734 31.259 31.823 0.284 0.000 0.670 231 V HN 0.956 nan 8.190 nan 0.000 0.461 232 T N -0.890 113.736 114.554 0.121 0.000 2.803 232 T HA -0.200 4.151 4.350 0.001 0.000 0.269 232 T C 1.809 176.494 174.700 -0.026 0.000 1.052 232 T CA 1.497 63.618 62.100 0.035 0.000 1.136 232 T CB -0.489 68.352 68.868 -0.044 0.000 0.864 232 T HN 0.492 nan 8.240 nan 0.000 0.467 233 A N 0.148 122.887 122.820 -0.134 0.000 2.168 233 A HA 0.329 4.649 4.320 0.001 0.000 0.215 233 A C 1.331 178.560 177.584 -0.592 0.000 1.152 233 A CA 0.472 52.249 52.037 -0.432 0.000 0.716 233 A CB -0.665 17.922 19.000 -0.688 0.000 0.794 233 A HN 0.593 nan 8.150 nan 0.000 0.465 234 F N -1.500 118.532 119.950 0.136 0.000 2.724 234 F HA 0.336 4.864 4.527 0.001 0.000 0.310 234 F C 1.256 177.235 175.800 0.298 0.000 1.107 234 F CA -0.517 57.625 58.000 0.236 0.000 1.218 234 F CB -0.070 39.044 39.000 0.189 0.000 1.042 234 F HN 0.020 nan 8.300 nan 0.000 0.540 235 L N -0.004 121.398 121.223 0.300 0.000 2.046 235 L HA -0.227 4.114 4.340 0.001 0.000 0.208 235 L C 2.260 179.261 176.870 0.218 0.000 1.077 235 L CA 1.641 56.623 54.840 0.237 0.000 0.747 235 L CB -0.367 41.782 42.059 0.149 0.000 0.896 235 L HN 0.118 nan 8.230 nan 0.000 0.432 236 K N -1.243 119.283 120.400 0.210 0.000 2.097 236 K HA -0.226 4.094 4.320 0.001 0.000 0.205 236 K C 1.871 178.607 176.600 0.226 0.000 1.050 236 K CA 1.580 57.973 56.287 0.176 0.000 0.938 236 K CB -0.241 32.347 32.500 0.146 0.000 0.718 236 K HN 0.301 nan 8.250 nan 0.000 0.442 237 W N 1.361 122.768 121.300 0.178 0.000 2.388 237 W HA -0.077 4.583 4.660 0.001 0.000 0.294 237 W C 1.434 178.030 176.519 0.128 0.000 1.212 237 W CA 1.134 58.594 57.345 0.192 0.000 1.271 237 W CB -0.002 29.689 29.460 0.385 0.000 1.126 237 W HN -0.089 nan 8.180 nan 0.000 0.535 238 I N 0.443 121.247 120.570 0.391 0.000 2.202 238 I HA -0.298 3.873 4.170 0.001 0.000 0.242 238 I C 2.112 178.183 176.117 -0.078 0.000 1.091 238 I CA 1.622 63.018 61.300 0.161 0.000 1.368 238 I CB -0.608 37.562 38.000 0.284 0.000 1.058 238 I HN -0.117 nan 8.210 nan 0.000 0.410 239 D N 0.588 120.981 120.400 -0.011 0.000 2.104 239 D HA -0.208 4.433 4.640 0.001 0.000 0.194 239 D C 2.240 178.453 176.300 -0.144 0.000 0.994 239 D CA 1.237 55.199 54.000 -0.065 0.000 0.830 239 D CB -0.259 40.539 40.800 -0.003 0.000 0.959 239 D HN 0.211 nan 8.370 nan 0.000 0.452 240 R N 0.437 120.842 120.500 -0.158 0.000 2.081 240 R HA -0.071 4.269 4.340 0.001 0.000 0.235 240 R C 2.343 178.449 176.300 -0.323 0.000 1.131 240 R CA 1.363 57.338 56.100 -0.208 0.000 0.960 240 R CB 0.015 30.200 30.300 -0.192 0.000 0.856 240 R HN 0.006 nan 8.270 nan 0.000 0.436 241 S N 0.335 115.729 115.700 -0.511 0.000 2.399 241 S HA -0.113 4.358 4.470 0.001 0.000 0.231 241 S C 1.739 176.077 174.600 -0.436 0.000 1.022 241 S CA 1.243 59.113 58.200 -0.549 0.000 0.983 241 S CB -0.037 62.643 63.200 -0.867 0.000 0.803 241 S HN 0.333 nan 8.310 nan 0.000 0.480 242 M N 0.396 119.679 119.600 -0.529 0.000 2.558 242 M HA 0.089 4.569 4.480 0.001 0.000 0.255 242 M C 1.221 177.261 176.300 -0.433 0.000 1.113 242 M CA 0.870 55.635 55.300 -0.891 0.000 1.097 242 M CB -0.069 32.052 32.600 -0.798 0.000 1.426 242 M HN 0.045 nan 8.290 nan 0.000 0.488 243 K N 0.030 120.289 120.400 -0.234 0.000 2.410 243 K HA 0.143 4.463 4.320 0.001 0.000 0.200 243 K C -0.464 176.094 176.600 -0.070 0.000 1.023 243 K CA 0.091 56.314 56.287 -0.107 0.000 1.149 243 K CB 0.363 32.808 32.500 -0.091 0.000 0.859 243 K HN 0.055 nan 8.250 nan 0.000 0.514 244 T N 0.625 115.139 114.554 -0.066 0.000 2.340 244 T HA -0.149 4.202 4.350 0.001 0.000 0.534 244 T C -0.483 174.172 174.700 -0.075 0.000 0.845 244 T CA 0.783 62.859 62.100 -0.039 0.000 2.838 244 T CB -0.813 68.046 68.868 -0.016 0.000 1.755 244 T HN 0.711 nan 8.240 nan 0.000 0.500 245 R N 0.000 120.435 120.500 -0.108 0.000 2.786 245 R HA 0.000 4.341 4.340 0.001 0.000 0.208 245 R CA 0.000 nan 56.100 nan 0.000 0.921 245 R CB 0.000 nan 30.300 nan 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535