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 1ipd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDGL PRKISPETGL LSLRKSQDLF DATA SEQUENCE ANLRPAKVFP GLERLSPLKE EIARGVDVLI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.104 55.300 -0.327 0.000 0.988 1 M CB 0.000 32.294 32.600 -0.510 0.000 1.302 2 K N 3.511 123.953 120.400 0.069 0.000 2.292 2 K HA 0.659 4.981 4.320 0.003 0.000 0.270 2 K C -1.431 175.303 176.600 0.224 0.000 1.062 2 K CA -0.421 55.946 56.287 0.134 0.000 0.916 2 K CB 0.924 33.498 32.500 0.123 0.000 1.166 2 K HN 0.439 nan 8.250 nan 0.000 0.458 3 V N 2.851 122.908 119.914 0.238 0.000 2.513 3 V HA 0.573 4.694 4.120 0.003 0.000 0.299 3 V C -0.193 176.079 176.094 0.297 0.000 1.035 3 V CA -1.114 61.349 62.300 0.271 0.000 0.889 3 V CB 1.497 33.467 31.823 0.245 0.000 0.988 3 V HN 0.851 nan 8.190 nan 0.000 0.440 4 A N 4.296 127.268 122.820 0.252 0.000 2.260 4 A HA 0.767 5.089 4.320 0.003 0.000 0.314 4 A C -0.568 177.171 177.584 0.257 0.000 1.257 4 A CA -0.454 51.768 52.037 0.307 0.000 0.871 4 A CB 0.848 19.901 19.000 0.088 0.000 1.166 4 A HN 0.701 nan 8.150 nan 0.000 0.522 5 V N 3.536 123.649 119.914 0.331 0.000 2.398 5 V HA 0.407 4.529 4.120 0.003 0.000 0.286 5 V C -0.743 175.483 176.094 0.220 0.000 1.026 5 V CA -0.356 62.066 62.300 0.203 0.000 0.868 5 V CB 1.088 32.995 31.823 0.141 0.000 0.982 5 V HN 0.675 nan 8.190 nan 0.000 0.443 6 L N 8.135 129.434 121.223 0.128 0.000 2.433 6 L HA 0.435 4.777 4.340 0.003 0.000 0.256 6 L C -1.623 175.335 176.870 0.146 0.000 1.063 6 L CA -1.484 53.437 54.840 0.135 0.000 0.922 6 L CB 1.370 43.396 42.059 -0.055 0.000 1.238 6 L HN 0.352 nan 8.230 nan 0.000 0.466 7 P HA -0.071 nan 4.420 nan 0.000 0.216 7 P C 0.951 178.338 177.300 0.146 0.000 1.150 7 P CA 1.495 64.674 63.100 0.131 0.000 0.843 7 P CB 0.361 32.129 31.700 0.114 0.000 0.787 8 G N -0.365 108.539 108.800 0.174 0.000 2.593 8 G HA2 -0.159 3.803 3.960 0.003 0.000 0.237 8 G HA3 -0.159 3.803 3.960 0.003 0.000 0.237 8 G C -0.929 174.032 174.900 0.102 0.000 1.312 8 G CA -0.057 45.130 45.100 0.146 0.000 0.896 8 G HN 0.228 nan 8.290 nan 0.000 0.574 9 D N 0.653 121.108 120.400 0.091 0.000 2.487 9 D HA 0.553 5.194 4.640 0.003 0.000 0.262 9 D C 1.426 177.817 176.300 0.152 0.000 1.130 9 D CA 0.848 54.931 54.000 0.138 0.000 1.038 9 D CB 0.720 41.624 40.800 0.172 0.000 1.142 9 D HN 1.741 nan 8.370 nan 0.000 0.575 10 G N 1.040 109.944 108.800 0.173 0.000 2.672 10 G HA2 -0.360 3.602 3.960 0.003 0.000 0.332 10 G HA3 -0.360 3.602 3.960 0.003 0.000 0.332 10 G C 1.037 175.996 174.900 0.098 0.000 1.213 10 G CA 0.975 46.152 45.100 0.129 0.000 0.980 10 G HN 0.719 nan 8.290 nan 0.000 0.548 11 I N 0.517 121.138 120.570 0.085 0.000 3.684 11 I HA 0.460 4.632 4.170 0.003 0.000 0.304 11 I C 2.214 178.391 176.117 0.100 0.000 1.278 11 I CA 1.242 62.582 61.300 0.066 0.000 1.272 11 I CB -0.494 37.510 38.000 0.008 0.000 1.029 11 I HN 0.597 nan 8.210 nan 0.000 0.458 12 G N 2.879 111.754 108.800 0.126 0.000 2.586 12 G HA2 -0.194 3.767 3.960 0.003 0.000 0.218 12 G HA3 -0.194 3.767 3.960 0.003 0.000 0.218 12 G C -0.388 174.578 174.900 0.109 0.000 1.216 12 G CA 1.372 46.553 45.100 0.134 0.000 0.786 12 G HN 0.374 nan 8.290 nan 0.000 0.583 13 P HA -0.113 nan 4.420 nan 0.000 0.216 13 P C 1.628 178.971 177.300 0.071 0.000 1.157 13 P CA 1.778 64.928 63.100 0.084 0.000 0.880 13 P CB -0.088 31.663 31.700 0.084 0.000 0.791 14 E N -0.674 119.567 120.200 0.068 0.000 2.072 14 E HA -0.110 4.242 4.350 0.003 0.000 0.190 14 E C 2.008 178.647 176.600 0.064 0.000 0.982 14 E CA 1.470 57.905 56.400 0.059 0.000 0.803 14 E CB -0.666 29.064 29.700 0.049 0.000 0.755 14 E HN 0.195 nan 8.360 nan 0.000 0.453 15 V N -0.928 119.034 119.914 0.080 0.000 2.548 15 V HA -0.138 3.983 4.120 0.003 0.000 0.249 15 V C 2.126 178.273 176.094 0.087 0.000 1.055 15 V CA 1.805 64.163 62.300 0.097 0.000 1.065 15 V CB -0.788 31.120 31.823 0.143 0.000 0.681 15 V HN 0.097 nan 8.190 nan 0.000 0.462 16 T N 0.275 114.874 114.554 0.077 0.000 2.746 16 T HA -0.150 4.201 4.350 0.003 0.000 0.267 16 T C 1.919 176.627 174.700 0.012 0.000 1.039 16 T CA 1.982 64.111 62.100 0.049 0.000 1.142 16 T CB -0.365 68.537 68.868 0.057 0.000 0.866 16 T HN 0.550 nan 8.240 nan 0.000 0.444 17 E N 1.375 121.585 120.200 0.018 0.000 2.153 17 E HA 0.011 4.363 4.350 0.003 0.000 0.194 17 E C 2.238 178.838 176.600 -0.000 0.000 0.988 17 E CA 1.171 57.569 56.400 -0.003 0.000 0.811 17 E CB -0.548 29.164 29.700 0.021 0.000 0.746 17 E HN 0.458 nan 8.360 nan 0.000 0.466 18 A N 0.681 123.519 122.820 0.031 0.000 1.933 18 A HA -0.040 4.282 4.320 0.003 0.000 0.218 18 A C 2.405 180.006 177.584 0.029 0.000 1.175 18 A CA 1.997 54.062 52.037 0.046 0.000 0.628 18 A CB -0.690 18.364 19.000 0.091 0.000 0.814 18 A HN 0.316 nan 8.150 nan 0.000 0.444 19 A N -0.182 122.651 122.820 0.021 0.000 1.898 19 A HA -0.011 4.311 4.320 0.003 0.000 0.216 19 A C 2.156 179.712 177.584 -0.046 0.000 1.181 19 A CA 1.393 53.432 52.037 0.003 0.000 0.620 19 A CB -0.581 18.425 19.000 0.011 0.000 0.819 19 A HN 0.461 nan 8.150 nan 0.000 0.442 20 L N -1.114 120.057 121.223 -0.087 0.000 2.046 20 L HA -0.223 4.119 4.340 0.003 0.000 0.208 20 L C 2.606 179.417 176.870 -0.098 0.000 1.077 20 L CA 1.758 56.497 54.840 -0.168 0.000 0.747 20 L CB -0.440 41.453 42.059 -0.277 0.000 0.896 20 L HN 0.258 nan 8.230 nan 0.000 0.432 21 K N -0.186 120.183 120.400 -0.052 0.000 2.059 21 K HA -0.183 4.139 4.320 0.003 0.000 0.212 21 K C 1.887 178.470 176.600 -0.029 0.000 1.050 21 K CA 1.445 57.717 56.287 -0.026 0.000 0.927 21 K CB -0.547 31.947 32.500 -0.010 0.000 0.714 21 K HN 0.061 nan 8.250 nan 0.000 0.447 22 V N 0.729 120.624 119.914 -0.030 0.000 2.270 22 V HA -0.228 3.893 4.120 0.003 0.000 0.245 22 V C 2.188 178.261 176.094 -0.036 0.000 1.043 22 V CA 1.712 63.994 62.300 -0.030 0.000 1.014 22 V CB -0.440 31.369 31.823 -0.022 0.000 0.645 22 V HN 0.246 nan 8.190 nan 0.000 0.447 23 L N -0.591 120.602 121.223 -0.049 0.000 2.012 23 L HA -0.226 4.115 4.340 0.003 0.000 0.210 23 L C 2.775 179.622 176.870 -0.037 0.000 1.073 23 L CA 1.822 56.630 54.840 -0.053 0.000 0.748 23 L CB -0.652 41.361 42.059 -0.076 0.000 0.891 23 L HN 0.213 nan 8.230 nan 0.000 0.431 24 R N -0.227 120.255 120.500 -0.031 0.000 2.091 24 R HA -0.186 4.155 4.340 0.003 0.000 0.238 24 R C 2.433 178.730 176.300 -0.006 0.000 1.136 24 R CA 1.470 57.570 56.100 0.000 0.000 0.959 24 R CB -0.478 29.832 30.300 0.016 0.000 0.856 24 R HN 0.405 nan 8.270 nan 0.000 0.437 25 A N 0.772 123.582 122.820 -0.016 0.000 1.902 25 A HA -0.142 4.180 4.320 0.003 0.000 0.217 25 A C 2.103 179.675 177.584 -0.020 0.000 1.181 25 A CA 1.234 53.261 52.037 -0.018 0.000 0.623 25 A CB -0.446 18.541 19.000 -0.023 0.000 0.818 25 A HN 0.206 nan 8.150 nan 0.000 0.443 26 L N -0.709 120.499 121.223 -0.024 0.000 2.095 26 L HA -0.121 4.220 4.340 0.003 0.000 0.204 26 L C 2.471 179.323 176.870 -0.029 0.000 1.080 26 L CA 1.311 56.134 54.840 -0.028 0.000 0.759 26 L CB -0.627 41.412 42.059 -0.033 0.000 0.914 26 L HN 0.409 nan 8.230 nan 0.000 0.439 27 D N 0.710 121.093 120.400 -0.029 0.000 2.116 27 D HA -0.278 4.363 4.640 0.003 0.000 0.193 27 D C 1.958 178.246 176.300 -0.020 0.000 0.998 27 D CA 1.728 55.711 54.000 -0.028 0.000 0.836 27 D CB 0.135 40.925 40.800 -0.017 0.000 0.951 27 D HN 0.332 nan 8.370 nan 0.000 0.449 28 E N -0.381 119.811 120.200 -0.013 0.000 2.038 28 E HA -0.174 4.178 4.350 0.003 0.000 0.195 28 E C 2.101 178.692 176.600 -0.014 0.000 1.000 28 E CA 1.302 57.696 56.400 -0.011 0.000 0.803 28 E CB -0.191 29.504 29.700 -0.008 0.000 0.750 28 E HN 0.331 nan 8.360 nan 0.000 0.448 29 A N 0.553 123.363 122.820 -0.016 0.000 1.877 29 A HA -0.169 4.152 4.320 0.003 0.000 0.216 29 A C 1.929 179.503 177.584 -0.017 0.000 1.186 29 A CA 1.695 53.722 52.037 -0.016 0.000 0.620 29 A CB -0.296 18.694 19.000 -0.017 0.000 0.822 29 A HN 0.143 nan 8.150 nan 0.000 0.443 30 E N -1.381 118.806 120.200 -0.020 0.000 2.474 30 E HA 0.304 4.656 4.350 0.003 0.000 0.195 30 E C 0.883 177.468 176.600 -0.025 0.000 1.039 30 E CA 0.493 56.880 56.400 -0.022 0.000 0.881 30 E CB -0.009 29.675 29.700 -0.026 0.000 0.970 30 E HN 0.681 nan 8.360 nan 0.000 0.486 31 G N 1.438 110.223 108.800 -0.025 0.000 2.371 31 G HA2 -0.274 3.687 3.960 0.003 0.000 0.299 31 G HA3 -0.274 3.687 3.960 0.003 0.000 0.299 31 G C 0.529 175.406 174.900 -0.037 0.000 1.014 31 G CA 0.365 45.450 45.100 -0.026 0.000 1.097 31 G HN 0.233 nan 8.290 nan 0.000 0.512 32 L N 0.045 121.238 121.223 -0.051 0.000 2.376 32 L HA 0.323 4.665 4.340 0.003 0.000 0.219 32 L C 2.439 179.253 176.870 -0.093 0.000 1.133 32 L CA 1.876 56.668 54.840 -0.080 0.000 0.816 32 L CB -0.495 41.503 42.059 -0.102 0.000 0.933 32 L HN 1.512 nan 8.230 nan 0.000 0.449 33 G N -0.555 108.206 108.800 -0.065 0.000 2.147 33 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 33 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 33 G C 0.468 175.328 174.900 -0.067 0.000 1.005 33 G CA 0.168 45.232 45.100 -0.059 0.000 0.713 33 G HN 0.252 nan 8.290 nan 0.000 0.515 34 L N 0.240 121.426 121.223 -0.063 0.000 2.601 34 L HA 0.387 4.729 4.340 0.003 0.000 0.277 34 L C 0.648 177.531 176.870 0.022 0.000 1.219 34 L CA 1.272 56.094 54.840 -0.029 0.000 0.915 34 L CB 0.479 42.546 42.059 0.013 0.000 1.160 34 L HN 0.786 nan 8.230 nan 0.000 0.494 35 A N 6.422 129.266 122.820 0.039 0.000 2.499 35 A HA 0.540 4.862 4.320 0.003 0.000 0.280 35 A C -1.253 176.375 177.584 0.074 0.000 1.135 35 A CA -0.536 51.505 52.037 0.006 0.000 0.744 35 A CB 0.822 19.816 19.000 -0.010 0.000 1.213 35 A HN 0.706 nan 8.150 nan 0.000 0.434 36 Y N -0.513 119.804 120.300 0.029 0.000 2.570 36 Y HA 0.880 5.432 4.550 0.003 0.000 0.345 36 Y C -0.498 175.430 175.900 0.048 0.000 1.014 36 Y CA -1.217 56.921 58.100 0.064 0.000 1.063 36 Y CB 1.432 39.926 38.460 0.057 0.000 1.272 36 Y HN 0.502 nan 8.280 nan 0.000 0.477 37 E N 1.646 121.952 120.200 0.176 0.000 2.275 37 E HA 0.438 4.789 4.350 0.003 0.000 0.270 37 E C -1.669 174.895 176.600 -0.059 0.000 0.882 37 E CA -1.132 55.228 56.400 -0.067 0.000 0.758 37 E CB 3.150 32.739 29.700 -0.185 0.000 1.195 37 E HN 0.759 nan 8.360 nan 0.000 0.419 38 V N 3.184 122.997 119.914 -0.168 0.000 2.509 38 V HA 0.583 4.705 4.120 0.003 0.000 0.284 38 V C -1.260 174.624 176.094 -0.350 0.000 1.047 38 V CA -0.005 62.256 62.300 -0.065 0.000 0.952 38 V CB 0.128 31.994 31.823 0.072 0.000 0.988 38 V HN 0.475 nan 8.190 nan 0.000 0.469 39 F N 5.580 125.583 119.950 0.090 0.000 2.546 39 F HA 0.722 5.250 4.527 0.003 0.000 0.320 39 F C -2.137 173.715 175.800 0.087 0.000 1.076 39 F CA -2.560 55.480 58.000 0.067 0.000 0.928 39 F CB 1.909 40.936 39.000 0.046 0.000 1.189 39 F HN 0.396 nan 8.300 nan 0.000 0.465 40 P HA 0.207 nan 4.420 nan 0.000 0.269 40 P C -1.068 176.383 177.300 0.251 0.000 1.209 40 P CA 0.216 63.405 63.100 0.149 0.000 0.776 40 P CB 0.705 32.395 31.700 -0.016 0.000 0.876 41 F N 0.851 120.811 119.950 0.017 0.000 2.690 41 F HA 0.459 4.988 4.527 0.002 0.000 0.311 41 F C 0.337 176.095 175.800 -0.071 0.000 1.111 41 F CA 0.960 58.959 58.000 -0.001 0.000 1.003 41 F CB 1.321 40.342 39.000 0.035 0.000 1.283 41 F HN 0.785 nan 8.300 nan 0.000 0.442 42 G N 2.875 111.195 108.800 -0.799 0.000 2.525 42 G HA2 -0.046 3.916 3.960 0.003 0.000 0.248 42 G HA3 -0.046 3.916 3.960 0.003 0.000 0.248 42 G C 0.985 175.459 174.900 -0.710 0.000 1.238 42 G CA 0.110 44.766 45.100 -0.741 0.000 0.926 42 G HN 1.846 nan 8.290 nan 0.000 0.574 43 G N 0.026 108.206 108.800 -1.032 0.000 2.513 43 G HA2 0.123 4.085 3.960 0.003 0.000 0.219 43 G HA3 0.123 4.085 3.960 0.003 0.000 0.219 43 G C 2.253 176.650 174.900 -0.838 0.000 1.160 43 G CA 3.539 47.383 45.100 -2.093 0.000 0.767 43 G HN 2.077 nan 8.290 nan 0.000 0.571 44 A N 0.983 123.597 122.820 -0.344 0.000 1.940 44 A HA 0.176 4.498 4.320 0.003 0.000 0.219 44 A C 2.815 180.428 177.584 0.048 0.000 1.176 44 A CA 2.543 54.575 52.037 -0.008 0.000 0.631 44 A CB -0.745 18.291 19.000 0.059 0.000 0.814 44 A HN 0.919 nan 8.150 nan 0.000 0.446 45 A N -0.269 122.529 122.820 -0.036 0.000 1.897 45 A HA 0.005 4.327 4.320 0.003 0.000 0.215 45 A C 2.089 179.731 177.584 0.097 0.000 1.181 45 A CA 1.337 53.409 52.037 0.058 0.000 0.620 45 A CB -0.565 18.384 19.000 -0.085 0.000 0.821 45 A HN 0.472 nan 8.150 nan 0.000 0.443 46 I N 0.141 120.658 120.570 -0.088 0.000 2.208 46 I HA -0.272 3.900 4.170 0.003 0.000 0.245 46 I C 1.833 178.007 176.117 0.094 0.000 1.097 46 I CA 1.597 62.874 61.300 -0.038 0.000 1.363 46 I CB -0.352 37.531 38.000 -0.196 0.000 1.051 46 I HN 0.250 nan 8.210 nan 0.000 0.413 47 D N 0.744 121.221 120.400 0.129 0.000 2.103 47 D HA -0.072 4.570 4.640 0.003 0.000 0.199 47 D C 2.228 178.606 176.300 0.130 0.000 0.978 47 D CA 1.593 55.705 54.000 0.186 0.000 0.829 47 D CB -0.188 40.773 40.800 0.270 0.000 0.981 47 D HN 0.332 nan 8.370 nan 0.000 0.464 48 A N -0.842 122.079 122.820 0.168 0.000 2.021 48 A HA 0.027 4.348 4.320 0.003 0.000 0.216 48 A C 1.367 178.863 177.584 -0.147 0.000 1.163 48 A CA 0.770 52.829 52.037 0.037 0.000 0.676 48 A CB -0.230 18.851 19.000 0.135 0.000 0.818 48 A HN 0.170 nan 8.150 nan 0.000 0.453 49 F N -2.484 117.482 119.950 0.027 0.000 2.789 49 F HA 0.400 4.928 4.527 0.003 0.000 0.320 49 F C 1.777 177.587 175.800 0.017 0.000 1.079 49 F CA 0.287 58.300 58.000 0.022 0.000 1.205 49 F CB 0.568 39.582 39.000 0.023 0.000 1.046 49 F HN 0.320 nan 8.300 nan 0.000 0.586 50 G N 0.857 109.765 108.800 0.180 0.000 2.194 50 G HA2 -0.208 3.754 3.960 0.003 0.000 0.236 50 G HA3 -0.208 3.754 3.960 0.003 0.000 0.236 50 G C 0.035 174.986 174.900 0.085 0.000 0.987 50 G CA 0.150 45.315 45.100 0.109 0.000 0.635 50 G HN 0.471 nan 8.290 nan 0.000 0.520 51 E N -0.756 119.498 120.200 0.091 0.000 2.372 51 E HA 0.576 4.928 4.350 0.003 0.000 0.279 51 E C -2.466 174.116 176.600 -0.030 0.000 0.946 51 E CA -1.481 54.934 56.400 0.025 0.000 0.769 51 E CB 2.234 31.958 29.700 0.040 0.000 1.230 51 E HN 0.004 nan 8.360 nan 0.000 0.442 52 P HA -0.050 nan 4.420 nan 0.000 0.219 52 P C 0.072 177.326 177.300 -0.077 0.000 1.150 52 P CA 0.832 63.794 63.100 -0.230 0.000 0.814 52 P CB 0.111 31.606 31.700 -0.342 0.000 0.787 53 F N 1.245 121.132 119.950 -0.104 0.000 2.660 53 F HA 0.542 5.071 4.527 0.003 0.000 0.352 53 F C -2.910 172.878 175.800 -0.021 0.000 1.257 53 F CA -3.881 54.151 58.000 0.053 0.000 1.200 53 F CB 0.531 39.633 39.000 0.170 0.000 1.473 53 F HN -0.244 nan 8.300 nan 0.000 0.561 54 P HA 0.070 nan 4.420 nan 0.000 0.269 54 P C 0.674 177.766 177.300 -0.348 0.000 1.215 54 P CA 0.187 63.128 63.100 -0.266 0.000 0.780 54 P CB 0.816 32.214 31.700 -0.503 0.000 0.898 55 E N 2.997 123.048 120.200 -0.248 0.000 2.130 55 E HA -0.173 4.179 4.350 0.003 0.000 0.196 55 E C -0.728 175.750 176.600 -0.203 0.000 0.998 55 E CA 1.982 58.238 56.400 -0.239 0.000 0.806 55 E CB -2.333 27.287 29.700 -0.134 0.000 0.738 55 E HN 0.499 nan 8.360 nan 0.000 0.459 56 P HA -0.085 nan 4.420 nan 0.000 0.216 56 P C 1.370 178.633 177.300 -0.062 0.000 1.150 56 P CA 1.523 64.615 63.100 -0.013 0.000 0.837 56 P CB -0.176 31.570 31.700 0.077 0.000 0.786 57 T N 0.192 114.653 114.554 -0.155 0.000 2.770 57 T HA -0.085 4.267 4.350 0.003 0.000 0.263 57 T C 1.847 176.312 174.700 -0.392 0.000 1.039 57 T CA 1.211 63.158 62.100 -0.255 0.000 1.142 57 T CB -0.515 68.371 68.868 0.030 0.000 0.868 57 T HN 0.223 nan 8.240 nan 0.000 0.435 58 R N 1.661 121.807 120.500 -0.589 0.000 2.083 58 R HA -0.051 4.291 4.340 0.003 0.000 0.237 58 R C 2.437 178.562 176.300 -0.293 0.000 1.137 58 R CA 1.237 56.966 56.100 -0.618 0.000 0.951 58 R CB -0.321 29.448 30.300 -0.886 0.000 0.851 58 R HN 0.354 nan 8.270 nan 0.000 0.434 59 K N 0.463 120.701 120.400 -0.269 0.000 2.148 59 K HA -0.052 4.270 4.320 0.003 0.000 0.204 59 K C 2.308 178.775 176.600 -0.221 0.000 1.050 59 K CA 1.234 57.416 56.287 -0.174 0.000 0.942 59 K CB -0.252 32.185 32.500 -0.105 0.000 0.724 59 K HN 0.378 nan 8.250 nan 0.000 0.446 60 G N 1.587 110.123 108.800 -0.440 0.000 2.421 60 G HA2 -0.239 3.723 3.960 0.003 0.000 0.216 60 G HA3 -0.239 3.723 3.960 0.003 0.000 0.216 60 G C 1.698 176.282 174.900 -0.527 0.000 1.171 60 G CA 1.319 45.914 45.100 -0.841 0.000 0.775 60 G HN 0.224 nan 8.290 nan 0.000 0.543 61 V N -1.143 118.527 119.914 -0.406 0.000 2.427 61 V HA -0.059 4.063 4.120 0.003 0.000 0.248 61 V C 2.319 178.355 176.094 -0.096 0.000 1.051 61 V CA 2.314 64.502 62.300 -0.187 0.000 1.048 61 V CB -0.811 30.946 31.823 -0.110 0.000 0.666 61 V HN 0.398 nan 8.190 nan 0.000 0.456 62 E N 0.854 121.002 120.200 -0.086 0.000 2.106 62 E HA -0.213 4.138 4.350 0.003 0.000 0.192 62 E C 2.291 178.871 176.600 -0.033 0.000 0.984 62 E CA 1.393 57.764 56.400 -0.048 0.000 0.806 62 E CB -0.106 29.567 29.700 -0.045 0.000 0.750 62 E HN 0.915 nan 8.360 nan 0.000 0.458 63 E N 0.291 120.467 120.200 -0.041 0.000 2.502 63 E HA 0.072 4.423 4.350 0.003 0.000 0.194 63 E C 0.262 176.877 176.600 0.024 0.000 1.062 63 E CA 0.039 56.437 56.400 -0.004 0.000 0.867 63 E CB 0.386 30.089 29.700 0.004 0.000 0.888 63 E HN 0.071 nan 8.360 nan 0.000 0.510 64 A N 1.107 123.938 122.820 0.019 0.000 2.248 64 A HA 0.314 4.635 4.320 0.003 0.000 0.316 64 A C 0.456 178.091 177.584 0.085 0.000 1.101 64 A CA -0.505 51.576 52.037 0.073 0.000 0.875 64 A CB 0.959 20.007 19.000 0.080 0.000 1.207 64 A HN 0.216 nan 8.150 nan 0.000 0.504 65 E N -0.737 119.555 120.200 0.154 0.000 2.460 65 E HA 0.416 4.767 4.350 0.003 0.000 0.200 65 E C 0.029 176.672 176.600 0.073 0.000 1.011 65 E CA 0.636 57.124 56.400 0.146 0.000 0.912 65 E CB 0.595 30.499 29.700 0.340 0.000 0.953 65 E HN 0.722 nan 8.360 nan 0.000 0.494 66 A N 0.553 123.465 122.820 0.154 0.000 2.594 66 A HA 0.489 4.811 4.320 0.003 0.000 0.296 66 A C -1.381 176.308 177.584 0.176 0.000 1.061 66 A CA -0.606 51.531 52.037 0.167 0.000 0.689 66 A CB 1.569 20.668 19.000 0.166 0.000 1.280 66 A HN -0.024 nan 8.150 nan 0.000 0.406 67 V N 2.560 122.573 119.914 0.165 0.000 2.384 67 V HA 0.455 4.577 4.120 0.003 0.000 0.287 67 V C -0.328 175.862 176.094 0.160 0.000 1.020 67 V CA -0.465 61.889 62.300 0.089 0.000 0.850 67 V CB 1.527 33.314 31.823 -0.059 0.000 0.987 67 V HN 0.768 nan 8.190 nan 0.000 0.436 68 L N 6.244 127.545 121.223 0.130 0.000 2.262 68 L HA 0.564 4.906 4.340 0.003 0.000 0.288 68 L C -0.768 176.139 176.870 0.061 0.000 1.035 68 L CA -0.339 54.576 54.840 0.125 0.000 0.820 68 L CB 1.210 43.322 42.059 0.089 0.000 1.204 68 L HN 0.548 nan 8.230 nan 0.000 0.424 69 L N 3.947 125.193 121.223 0.039 0.000 2.325 69 L HA 0.579 4.920 4.340 0.003 0.000 0.278 69 L C 0.741 177.637 176.870 0.044 0.000 1.023 69 L CA -0.297 54.547 54.840 0.005 0.000 0.811 69 L CB 1.876 43.899 42.059 -0.061 0.000 1.249 69 L HN 0.665 nan 8.230 nan 0.000 0.431 70 G N 1.618 110.465 108.800 0.078 0.000 3.086 70 G HA2 0.301 4.262 3.960 0.003 0.000 0.159 70 G HA3 0.301 4.262 3.960 0.003 0.000 0.159 70 G C -0.392 174.565 174.900 0.094 0.000 1.654 70 G CA 0.142 45.299 45.100 0.095 0.000 1.078 70 G HN 0.634 nan 8.290 nan 0.000 0.558 71 S N -1.875 113.903 115.700 0.131 0.000 2.621 71 S HA 0.729 5.201 4.470 0.003 0.000 0.302 71 S C -1.010 173.661 174.600 0.118 0.000 1.093 71 S CA -0.698 57.580 58.200 0.131 0.000 1.017 71 S CB 2.110 65.435 63.200 0.208 0.000 1.077 71 S HN 0.507 nan 8.310 nan 0.000 0.517 72 V N 1.115 121.083 119.914 0.089 0.000 2.709 72 V HA 0.873 4.994 4.120 0.003 0.000 0.308 72 V C 0.547 176.656 176.094 0.026 0.000 1.062 72 V CA 0.693 63.006 62.300 0.022 0.000 0.901 72 V CB 1.083 32.898 31.823 -0.015 0.000 1.003 72 V HN 1.705 nan 8.190 nan 0.000 0.425 73 G N 2.830 111.638 108.800 0.013 0.000 2.661 73 G HA2 0.511 4.473 3.960 0.003 0.000 0.685 73 G HA3 0.511 4.473 3.960 0.003 0.000 0.685 73 G C -0.123 175.002 174.900 0.375 0.000 1.298 73 G CA -0.186 45.017 45.100 0.172 0.000 0.855 73 G HN 2.206 nan 8.290 nan 0.000 0.560 74 G N -1.721 107.332 108.800 0.420 0.000 2.328 74 G HA2 0.665 4.627 3.960 0.003 0.000 0.299 74 G HA3 0.665 4.627 3.960 0.003 0.000 0.299 74 G C -1.955 173.011 174.900 0.109 0.000 1.435 74 G CA 0.542 45.784 45.100 0.236 0.000 0.865 74 G HN 0.717 nan 8.290 nan 0.000 0.601 75 P HA -0.157 nan 4.420 nan 0.000 0.217 75 P C 1.924 179.106 177.300 -0.197 0.000 1.151 75 P CA 1.347 64.400 63.100 -0.077 0.000 0.849 75 P CB 0.266 31.912 31.700 -0.090 0.000 0.787 76 K N -1.493 118.638 120.400 -0.448 0.000 2.218 76 K HA -0.155 4.167 4.320 0.003 0.000 0.205 76 K C 0.699 176.788 176.600 -0.852 0.000 1.046 76 K CA 1.197 56.977 56.287 -0.845 0.000 0.933 76 K CB -0.253 31.325 32.500 -1.537 0.000 0.728 76 K HN 0.348 nan 8.250 nan 0.000 0.454 77 W N 0.462 121.760 121.300 -0.004 0.000 2.506 77 W HA 0.146 4.807 4.660 0.002 0.000 0.394 77 W C 0.135 176.648 176.519 -0.011 0.000 0.920 77 W CA -0.634 56.706 57.345 -0.008 0.000 2.221 77 W CB 0.163 29.614 29.460 -0.014 0.000 1.197 77 W HN -0.058 nan 8.180 nan 0.000 0.627 78 D N 0.429 120.889 120.400 0.100 0.000 2.371 78 D HA 0.012 4.653 4.640 0.003 0.000 0.221 78 D C 1.550 177.882 176.300 0.053 0.000 0.986 78 D CA 0.840 54.884 54.000 0.073 0.000 0.899 78 D CB 0.318 41.136 40.800 0.030 0.000 0.902 78 D HN 0.080 nan 8.370 nan 0.000 0.530 79 G N 0.479 109.310 108.800 0.052 0.000 4.519 79 G HA2 0.524 4.485 3.960 0.003 0.000 0.336 79 G HA3 0.524 4.485 3.960 0.003 0.000 0.336 79 G C -0.513 174.418 174.900 0.052 0.000 1.491 79 G CA -0.353 44.769 45.100 0.037 0.000 1.008 79 G HN 0.033 nan 8.290 nan 0.000 0.515 80 L N 0.193 121.455 121.223 0.064 0.000 2.409 80 L HA 0.652 4.993 4.340 0.003 0.000 0.255 80 L C -2.105 174.792 176.870 0.044 0.000 1.027 80 L CA -2.425 52.453 54.840 0.064 0.000 0.834 80 L CB 1.752 43.868 42.059 0.097 0.000 1.426 80 L HN 0.024 nan 8.230 nan 0.000 0.411 81 P HA 0.002 nan 4.420 nan 0.000 0.267 81 P C -0.047 177.267 177.300 0.023 0.000 1.201 81 P CA -0.269 62.846 63.100 0.025 0.000 0.775 81 P CB 0.747 32.462 31.700 0.024 0.000 0.854 82 R N 2.845 123.355 120.500 0.015 0.000 2.316 82 R HA -0.075 4.266 4.340 0.003 0.000 0.202 82 R C 1.745 178.051 176.300 0.010 0.000 1.029 82 R CA 0.857 56.963 56.100 0.010 0.000 1.018 82 R CB -0.175 30.129 30.300 0.005 0.000 0.888 82 R HN 0.455 nan 8.270 nan 0.000 0.471 83 K N 2.032 122.441 120.400 0.014 0.000 2.147 83 K HA -0.140 4.181 4.320 0.003 0.000 0.205 83 K C 1.183 177.792 176.600 0.014 0.000 1.049 83 K CA 1.721 58.018 56.287 0.017 0.000 0.936 83 K CB -0.152 32.360 32.500 0.019 0.000 0.722 83 K HN 0.550 nan 8.250 nan 0.000 0.446 84 I N -0.232 120.345 120.570 0.011 0.000 2.913 84 I HA 0.266 4.438 4.170 0.003 0.000 0.334 84 I C -0.585 175.517 176.117 -0.024 0.000 1.449 84 I CA -0.977 60.322 61.300 -0.003 0.000 0.867 84 I CB 1.222 39.230 38.000 0.013 0.000 1.918 84 I HN 0.024 nan 8.210 nan 0.000 0.556 85 S N 0.362 116.045 115.700 -0.029 0.000 2.608 85 S HA 0.649 5.121 4.470 0.003 0.000 0.291 85 S C -1.891 172.639 174.600 -0.117 0.000 1.146 85 S CA -1.209 56.967 58.200 -0.040 0.000 1.043 85 S CB 1.819 65.022 63.200 0.005 0.000 1.037 85 S HN 0.014 nan 8.310 nan 0.000 0.520 86 P HA -0.159 nan 4.420 nan 0.000 0.216 86 P C 0.947 178.124 177.300 -0.205 0.000 1.157 86 P CA 1.521 64.450 63.100 -0.284 0.000 0.880 86 P CB 0.006 31.543 31.700 -0.272 0.000 0.791 87 E N -1.494 118.645 120.200 -0.101 0.000 2.110 87 E HA -0.120 4.231 4.350 0.003 0.000 0.193 87 E C 1.994 178.562 176.600 -0.053 0.000 0.988 87 E CA 1.460 57.826 56.400 -0.058 0.000 0.804 87 E CB -1.340 28.346 29.700 -0.023 0.000 0.745 87 E HN 0.213 nan 8.360 nan 0.000 0.458 88 T N -0.287 114.235 114.554 -0.054 0.000 2.867 88 T HA -0.086 4.266 4.350 0.003 0.000 0.268 88 T C 1.842 176.519 174.700 -0.038 0.000 1.057 88 T CA 1.186 63.268 62.100 -0.031 0.000 1.136 88 T CB -0.470 68.389 68.868 -0.016 0.000 0.874 88 T HN 0.410 nan 8.240 nan 0.000 0.466 89 G N 0.935 109.674 108.800 -0.102 0.000 2.408 89 G HA2 -0.087 3.875 3.960 0.003 0.000 0.217 89 G HA3 -0.087 3.875 3.960 0.003 0.000 0.217 89 G C 1.503 176.376 174.900 -0.046 0.000 1.150 89 G CA 0.274 45.300 45.100 -0.124 0.000 0.776 89 G HN 0.410 nan 8.290 nan 0.000 0.542 90 L N 0.014 121.228 121.223 -0.014 0.000 1.994 90 L HA -0.027 4.315 4.340 0.003 0.000 0.208 90 L C 2.731 179.579 176.870 -0.036 0.000 1.071 90 L CA 0.613 55.491 54.840 0.063 0.000 0.745 90 L CB -0.282 41.795 42.059 0.031 0.000 0.892 90 L HN 0.173 nan 8.230 nan 0.000 0.431 91 L N -0.621 120.585 121.223 -0.028 0.000 1.990 91 L HA -0.237 4.105 4.340 0.003 0.000 0.213 91 L C 2.534 179.386 176.870 -0.031 0.000 1.072 91 L CA 2.353 57.183 54.840 -0.017 0.000 0.755 91 L CB -0.991 41.070 42.059 0.004 0.000 0.889 91 L HN 0.279 nan 8.230 nan 0.000 0.432 92 S N 0.327 116.011 115.700 -0.028 0.000 2.368 92 S HA -0.164 4.308 4.470 0.003 0.000 0.225 92 S C 2.017 176.559 174.600 -0.097 0.000 1.030 92 S CA 1.185 59.389 58.200 0.006 0.000 0.999 92 S CB -0.409 62.871 63.200 0.135 0.000 0.844 92 S HN 0.505 nan 8.310 nan 0.000 0.459 93 L N 2.117 123.123 121.223 -0.361 0.000 1.971 93 L HA -0.224 4.117 4.340 0.003 0.000 0.215 93 L C 2.835 179.562 176.870 -0.238 0.000 1.072 93 L CA 2.046 56.544 54.840 -0.569 0.000 0.758 93 L CB -0.438 41.197 42.059 -0.706 0.000 0.889 93 L HN 0.349 nan 8.230 nan 0.000 0.433 94 R N 0.324 120.714 120.500 -0.184 0.000 2.091 94 R HA -0.264 4.078 4.340 0.003 0.000 0.238 94 R C 2.336 178.583 176.300 -0.089 0.000 1.136 94 R CA 2.107 58.126 56.100 -0.134 0.000 0.959 94 R CB -0.421 29.811 30.300 -0.112 0.000 0.856 94 R HN 0.351 nan 8.270 nan 0.000 0.437 95 K N 0.707 121.074 120.400 -0.055 0.000 2.103 95 K HA -0.088 4.233 4.320 0.003 0.000 0.204 95 K C 2.107 178.705 176.600 -0.003 0.000 1.052 95 K CA 1.596 57.868 56.287 -0.025 0.000 0.945 95 K CB -0.112 32.384 32.500 -0.007 0.000 0.722 95 K HN 0.352 nan 8.250 nan 0.000 0.443 96 S N 0.273 115.986 115.700 0.022 0.000 2.419 96 S HA -0.094 4.378 4.470 0.003 0.000 0.233 96 S C 1.480 176.091 174.600 0.018 0.000 1.016 96 S CA 0.757 58.991 58.200 0.057 0.000 0.974 96 S CB 0.029 63.329 63.200 0.166 0.000 0.786 96 S HN 0.316 nan 8.310 nan 0.000 0.492 97 Q N 0.714 120.500 119.800 -0.023 0.000 2.247 97 Q HA 0.232 4.574 4.340 0.003 0.000 0.211 97 Q C -0.177 175.793 176.000 -0.051 0.000 0.861 97 Q CA 0.371 56.146 55.803 -0.047 0.000 0.949 97 Q CB -0.327 28.357 28.738 -0.090 0.000 1.115 97 Q HN 0.631 nan 8.270 nan 0.000 0.507 98 D N 0.680 121.062 120.400 -0.030 0.000 2.697 98 D HA -0.188 4.454 4.640 0.003 0.000 0.235 98 D C -1.050 175.237 176.300 -0.022 0.000 1.167 98 D CA 0.320 54.324 54.000 0.006 0.000 0.656 98 D CB -1.100 39.731 40.800 0.051 0.000 1.025 98 D HN 0.251 nan 8.370 nan 0.000 0.419 99 L N 1.146 122.302 121.223 -0.112 0.000 2.315 99 L HA 0.215 4.556 4.340 0.003 0.000 0.283 99 L C 1.573 178.340 176.870 -0.172 0.000 1.089 99 L CA -0.621 54.064 54.840 -0.258 0.000 0.833 99 L CB 0.181 42.092 42.059 -0.247 0.000 1.170 99 L HN 0.184 nan 8.230 nan 0.000 0.442 100 F N 0.845 120.757 119.950 -0.064 0.000 2.720 100 F HA 0.589 5.118 4.527 0.003 0.000 0.301 100 F C 0.673 176.455 175.800 -0.029 0.000 1.103 100 F CA -0.804 57.171 58.000 -0.042 0.000 1.291 100 F CB -0.011 38.972 39.000 -0.028 0.000 1.086 100 F HN 0.267 nan 8.300 nan 0.000 0.592 101 A N 1.395 124.117 122.820 -0.163 0.000 2.355 101 A HA 0.457 4.779 4.320 0.003 0.000 0.317 101 A C -1.099 176.402 177.584 -0.138 0.000 1.094 101 A CA -0.691 51.321 52.037 -0.041 0.000 0.764 101 A CB 0.638 19.637 19.000 -0.003 0.000 1.230 101 A HN 0.344 nan 8.150 nan 0.000 0.448 102 N N 2.747 121.402 118.700 -0.074 0.000 2.444 102 N HA 0.446 5.187 4.740 0.003 0.000 0.262 102 N C -1.675 173.777 175.510 -0.097 0.000 0.974 102 N CA -0.397 52.595 53.050 -0.095 0.000 0.933 102 N CB 0.714 39.173 38.487 -0.046 0.000 1.137 102 N HN 0.468 nan 8.380 nan 0.000 0.498 103 L N 3.896 125.035 121.223 -0.140 0.000 2.275 103 L HA 0.453 4.794 4.340 0.003 0.000 0.288 103 L C 0.269 177.092 176.870 -0.077 0.000 1.046 103 L CA -0.204 54.557 54.840 -0.132 0.000 0.805 103 L CB 1.050 42.971 42.059 -0.231 0.000 1.193 103 L HN 0.349 nan 8.230 nan 0.000 0.426 104 R N 3.947 124.418 120.500 -0.049 0.000 2.521 104 R HA 0.405 4.746 4.340 0.003 0.000 0.295 104 R C -2.672 173.622 176.300 -0.010 0.000 1.183 104 R CA -1.696 54.391 56.100 -0.021 0.000 0.957 104 R CB 1.854 32.142 30.300 -0.019 0.000 1.171 104 R HN 0.268 nan 8.270 nan 0.000 0.494 105 P HA 0.337 nan 4.420 nan 0.000 0.277 105 P C -1.084 176.211 177.300 -0.008 0.000 1.240 105 P CA -0.555 62.550 63.100 0.008 0.000 0.798 105 P CB 1.228 32.948 31.700 0.033 0.000 0.979 106 A N 2.153 124.957 122.820 -0.027 0.000 2.446 106 A HA 0.607 4.928 4.320 0.003 0.000 0.282 106 A C -0.603 176.929 177.584 -0.087 0.000 1.102 106 A CA -0.538 51.473 52.037 -0.043 0.000 0.737 106 A CB 0.708 19.694 19.000 -0.024 0.000 1.212 106 A HN 0.587 nan 8.150 nan 0.000 0.434 107 K N 0.829 121.124 120.400 -0.174 0.000 2.464 107 K HA 0.745 5.066 4.320 0.003 0.000 0.253 107 K C -1.647 174.720 176.600 -0.388 0.000 0.933 107 K CA -0.773 55.337 56.287 -0.293 0.000 0.801 107 K CB 2.318 34.578 32.500 -0.399 0.000 1.271 107 K HN 0.206 nan 8.250 nan 0.000 0.430 108 V N 3.774 123.519 119.914 -0.281 0.000 2.318 108 V HA 0.294 4.416 4.120 0.003 0.000 0.271 108 V C -0.628 175.352 176.094 -0.191 0.000 1.030 108 V CA -0.660 61.533 62.300 -0.178 0.000 0.844 108 V CB -0.235 31.552 31.823 -0.060 0.000 1.015 108 V HN 0.602 nan 8.190 nan 0.000 0.460 109 F N 6.798 126.764 119.950 0.026 0.000 2.578 109 F HA 0.261 4.791 4.527 0.005 0.000 0.376 109 F C -1.602 174.209 175.800 0.018 0.000 1.085 109 F CA -2.164 55.850 58.000 0.023 0.000 1.260 109 F CB 0.033 39.050 39.000 0.028 0.000 1.095 109 F HN 0.334 nan 8.300 nan 0.000 0.573 110 P HA 0.086 nan 4.420 nan 0.000 0.260 110 P C 0.756 178.122 177.300 0.110 0.000 1.172 110 P CA 1.218 64.388 63.100 0.117 0.000 0.760 110 P CB 0.271 32.028 31.700 0.095 0.000 0.773 111 G N 2.769 111.617 108.800 0.079 0.000 2.195 111 G HA2 -0.266 3.695 3.960 0.003 0.000 0.246 111 G HA3 -0.266 3.695 3.960 0.003 0.000 0.246 111 G C 0.551 175.495 174.900 0.073 0.000 0.984 111 G CA -0.024 45.115 45.100 0.065 0.000 0.633 111 G HN 0.522 nan 8.290 nan 0.000 0.525 112 L N 0.258 121.543 121.223 0.104 0.000 2.667 112 L HA 0.261 4.602 4.340 0.003 0.000 0.232 112 L C 1.991 178.907 176.870 0.077 0.000 1.138 112 L CA 0.311 55.214 54.840 0.105 0.000 0.921 112 L CB 0.244 42.408 42.059 0.175 0.000 1.180 112 L HN 0.184 nan 8.230 nan 0.000 0.487 113 E N 0.607 120.843 120.200 0.060 0.000 2.396 113 E HA -0.223 4.129 4.350 0.003 0.000 0.200 113 E C 1.977 178.597 176.600 0.034 0.000 1.023 113 E CA 0.777 57.201 56.400 0.040 0.000 0.857 113 E CB -0.051 29.668 29.700 0.031 0.000 0.775 113 E HN 0.513 nan 8.360 nan 0.000 0.525 114 R N 0.363 120.886 120.500 0.037 0.000 2.153 114 R HA -0.003 4.338 4.340 0.003 0.000 0.218 114 R C 1.622 177.940 176.300 0.029 0.000 1.072 114 R CA 0.911 57.029 56.100 0.030 0.000 0.990 114 R CB -0.424 29.893 30.300 0.028 0.000 0.889 114 R HN 0.189 nan 8.270 nan 0.000 0.452 115 L N 1.039 122.283 121.223 0.036 0.000 2.554 115 L HA 0.154 4.495 4.340 0.003 0.000 0.226 115 L C 1.028 177.916 176.870 0.028 0.000 1.137 115 L CA -0.196 54.664 54.840 0.033 0.000 0.863 115 L CB -0.191 41.891 42.059 0.039 0.000 0.985 115 L HN 0.098 nan 8.230 nan 0.000 0.451 116 S N 0.975 116.691 115.700 0.027 0.000 2.565 116 S HA 0.228 4.700 4.470 0.003 0.000 0.276 116 S C -1.167 173.444 174.600 0.018 0.000 1.326 116 S CA -1.282 56.931 58.200 0.022 0.000 1.045 116 S CB 0.970 64.181 63.200 0.019 0.000 0.918 116 S HN -0.003 nan 8.310 nan 0.000 0.505 117 P HA 0.042 nan 4.420 nan 0.000 0.226 117 P C -0.014 177.295 177.300 0.015 0.000 1.153 117 P CA 0.658 63.766 63.100 0.014 0.000 0.777 117 P CB -0.025 31.683 31.700 0.013 0.000 0.794 118 L N -0.408 120.824 121.223 0.016 0.000 2.416 118 L HA 0.280 4.621 4.340 0.003 0.000 0.262 118 L C 1.105 177.985 176.870 0.016 0.000 1.093 118 L CA -1.117 53.733 54.840 0.017 0.000 0.801 118 L CB 0.444 42.514 42.059 0.020 0.000 1.191 118 L HN -0.267 nan 8.230 nan 0.000 0.459 119 K N 0.785 121.194 120.400 0.016 0.000 2.414 119 K HA -0.022 4.300 4.320 0.003 0.000 0.272 119 K C 0.876 177.485 176.600 0.015 0.000 0.993 119 K CA 0.034 56.330 56.287 0.014 0.000 0.964 119 K CB 0.691 33.199 32.500 0.013 0.000 0.925 119 K HN 0.558 nan 8.250 nan 0.000 0.487 120 E N 1.927 122.135 120.200 0.014 0.000 2.085 120 E HA -0.240 4.112 4.350 0.003 0.000 0.194 120 E C 1.387 177.994 176.600 0.012 0.000 0.994 120 E CA 1.620 58.029 56.400 0.015 0.000 0.801 120 E CB 0.142 29.851 29.700 0.015 0.000 0.743 120 E HN 0.478 nan 8.360 nan 0.000 0.453 121 E N 0.592 120.799 120.200 0.010 0.000 2.118 121 E HA -0.206 4.146 4.350 0.003 0.000 0.195 121 E C 2.056 178.660 176.600 0.007 0.000 0.992 121 E CA 1.181 57.586 56.400 0.007 0.000 0.804 121 E CB -0.261 29.443 29.700 0.006 0.000 0.741 121 E HN 0.387 nan 8.360 nan 0.000 0.458 122 I N -0.992 119.585 120.570 0.011 0.000 2.585 122 I HA 0.103 4.275 4.170 0.003 0.000 0.254 122 I C 2.013 178.138 176.117 0.014 0.000 1.129 122 I CA 1.145 62.453 61.300 0.014 0.000 1.455 122 I CB -0.072 37.940 38.000 0.020 0.000 1.111 122 I HN 0.006 nan 8.210 nan 0.000 0.433 123 A N 1.036 123.864 122.820 0.014 0.000 1.969 123 A HA -0.045 4.277 4.320 0.003 0.000 0.218 123 A C 1.777 179.364 177.584 0.005 0.000 1.169 123 A CA 0.374 52.418 52.037 0.012 0.000 0.635 123 A CB -0.644 18.364 19.000 0.014 0.000 0.810 123 A HN 0.479 nan 8.150 nan 0.000 0.445 124 R N -0.130 120.373 120.500 0.006 0.000 2.473 124 R HA 0.257 4.598 4.340 0.003 0.000 0.315 124 R C 1.052 177.350 176.300 -0.003 0.000 0.972 124 R CA 0.967 57.069 56.100 0.004 0.000 1.047 124 R CB -0.372 29.932 30.300 0.007 0.000 0.932 124 R HN 0.777 nan 8.270 nan 0.000 0.411 125 G N 2.534 111.328 108.800 -0.009 0.000 2.175 125 G HA2 -0.256 3.706 3.960 0.003 0.000 0.244 125 G HA3 -0.256 3.706 3.960 0.003 0.000 0.244 125 G C 0.063 174.949 174.900 -0.023 0.000 0.982 125 G CA -0.012 45.079 45.100 -0.016 0.000 0.641 125 G HN 0.545 nan 8.290 nan 0.000 0.527 126 V N 1.164 121.062 119.914 -0.027 0.000 2.599 126 V HA 0.451 4.572 4.120 0.003 0.000 0.300 126 V C 0.374 176.434 176.094 -0.056 0.000 1.034 126 V CA 1.214 63.502 62.300 -0.021 0.000 1.115 126 V CB 1.563 33.380 31.823 -0.010 0.000 0.934 126 V HN 0.422 nan 8.190 nan 0.000 0.485 127 D N 3.822 124.208 120.400 -0.025 0.000 2.634 127 D HA 0.200 4.842 4.640 0.003 0.000 0.236 127 D C -1.204 175.103 176.300 0.011 0.000 1.323 127 D CA -0.130 53.848 54.000 -0.037 0.000 0.884 127 D CB 1.346 42.123 40.800 -0.038 0.000 1.496 127 D HN 0.330 nan 8.370 nan 0.000 0.525 128 V N 2.862 122.783 119.914 0.012 0.000 2.628 128 V HA 0.747 4.868 4.120 0.003 0.000 0.306 128 V C -1.236 174.861 176.094 0.005 0.000 1.045 128 V CA -0.782 61.538 62.300 0.033 0.000 0.905 128 V CB 1.858 33.718 31.823 0.062 0.000 0.997 128 V HN 0.402 nan 8.190 nan 0.000 0.436 129 L N 7.364 128.585 121.223 -0.002 0.000 2.343 129 L HA 0.621 4.962 4.340 0.003 0.000 0.278 129 L C -0.835 176.007 176.870 -0.047 0.000 0.996 129 L CA -0.151 54.680 54.840 -0.015 0.000 0.831 129 L CB 1.413 43.474 42.059 0.003 0.000 1.232 129 L HN 0.506 nan 8.230 nan 0.000 0.413 130 I N 6.275 126.815 120.570 -0.049 0.000 2.342 130 I HA 0.324 4.496 4.170 0.003 0.000 0.291 130 I C -0.246 175.836 176.117 -0.058 0.000 1.010 130 I CA -0.519 60.745 61.300 -0.061 0.000 1.308 130 I CB 1.487 39.455 38.000 -0.053 0.000 1.400 130 I HN 0.256 nan 8.210 nan 0.000 0.488 131 V N 7.507 127.385 119.914 -0.060 0.000 2.334 131 V HA 0.429 4.550 4.120 0.003 0.000 0.281 131 V C 0.351 176.442 176.094 -0.004 0.000 1.016 131 V CA -0.780 61.490 62.300 -0.049 0.000 0.832 131 V CB 1.666 33.448 31.823 -0.069 0.000 0.999 131 V HN 0.695 nan 8.190 nan 0.000 0.439 132 R N 3.655 124.160 120.500 0.008 0.000 2.514 132 R HA 0.378 4.720 4.340 0.003 0.000 0.301 132 R C -0.322 176.032 176.300 0.091 0.000 0.962 132 R CA -0.623 55.502 56.100 0.041 0.000 0.882 132 R CB 1.506 31.823 30.300 0.027 0.000 1.143 132 R HN 0.687 nan 8.270 nan 0.000 0.452 133 E N 5.008 125.294 120.200 0.142 0.000 2.324 133 E HA 0.002 4.353 4.350 0.003 0.000 0.271 133 E C 0.077 176.794 176.600 0.194 0.000 1.028 133 E CA 0.150 56.680 56.400 0.216 0.000 0.890 133 E CB 1.013 30.903 29.700 0.317 0.000 1.004 133 E HN 0.698 nan 8.360 nan 0.000 0.431 134 L N 3.297 124.630 121.223 0.183 0.000 2.590 134 L HA -0.003 4.339 4.340 0.003 0.000 0.227 134 L C 1.936 178.894 176.870 0.146 0.000 1.099 134 L CA 0.920 55.860 54.840 0.167 0.000 0.872 134 L CB 0.262 42.380 42.059 0.097 0.000 1.088 134 L HN 0.546 nan 8.230 nan 0.000 0.479 135 T N -4.275 110.319 114.554 0.066 0.000 3.014 135 T HA 0.225 4.577 4.350 0.003 0.000 0.250 135 T C 0.903 175.488 174.700 -0.192 0.000 1.060 135 T CA 0.359 62.335 62.100 -0.208 0.000 1.040 135 T CB 0.481 69.285 68.868 -0.106 0.000 0.971 135 T HN 0.163 nan 8.240 nan 0.000 0.497 136 G N -0.267 108.594 108.800 0.101 0.000 2.990 136 G HA2 0.636 4.598 3.960 0.003 0.000 0.208 136 G HA3 0.636 4.598 3.960 0.003 0.000 0.208 136 G C 0.424 175.282 174.900 -0.070 0.000 1.334 136 G CA -0.313 44.787 45.100 0.000 0.000 1.024 136 G HN 1.071 nan 8.290 nan 0.000 0.574 137 G N -1.247 107.172 108.800 -0.635 0.000 2.681 137 G HA2 -0.162 3.800 3.960 0.003 0.000 0.220 137 G HA3 -0.162 3.800 3.960 0.003 0.000 0.220 137 G C 1.033 175.782 174.900 -0.252 0.000 1.353 137 G CA 0.235 44.982 45.100 -0.587 0.000 0.872 137 G HN 1.307 nan 8.290 nan 0.000 0.557 138 I N -0.623 119.804 120.570 -0.239 0.000 2.335 138 I HA -0.169 4.003 4.170 0.003 0.000 0.251 138 I C 2.516 178.617 176.117 -0.027 0.000 1.129 138 I CA 1.975 63.203 61.300 -0.119 0.000 1.402 138 I CB -0.174 37.759 38.000 -0.112 0.000 1.069 138 I HN 0.565 nan 8.210 nan 0.000 0.424 139 Y N -0.023 120.125 120.300 -0.253 0.000 2.274 139 Y HA -0.193 4.358 4.550 0.003 0.000 0.290 139 Y C 1.867 177.262 175.900 -0.841 0.000 1.145 139 Y CA 1.252 59.032 58.100 -0.534 0.000 1.203 139 Y CB -0.839 37.243 38.460 -0.629 0.000 0.984 139 Y HN 0.243 nan 8.280 nan 0.000 0.533 140 F N -1.589 118.399 119.950 0.062 0.000 2.746 140 F HA 0.387 4.916 4.527 0.003 0.000 0.313 140 F C 1.724 177.504 175.800 -0.034 0.000 1.095 140 F CA -0.467 57.535 58.000 0.004 0.000 1.224 140 F CB -0.433 38.566 39.000 -0.002 0.000 1.060 140 F HN -0.213 nan 8.300 nan 0.000 0.584 141 G N 1.181 110.012 108.800 0.051 0.000 2.353 141 G HA2 0.264 4.225 3.960 0.003 0.000 0.239 141 G HA3 0.264 4.225 3.960 0.003 0.000 0.239 141 G C -0.532 174.375 174.900 0.012 0.000 1.295 141 G CA 0.153 45.255 45.100 0.004 0.000 0.884 141 G HN 0.069 nan 8.290 nan 0.000 0.537 142 E N 1.524 121.739 120.200 0.026 0.000 2.238 142 E HA 0.498 4.849 4.350 0.003 0.000 0.267 142 E C -2.227 174.411 176.600 0.063 0.000 0.887 142 E CA -1.677 54.751 56.400 0.047 0.000 0.769 142 E CB 1.898 31.625 29.700 0.046 0.000 1.187 142 E HN 0.245 nan 8.360 nan 0.000 0.416 143 P HA 0.318 nan 4.420 nan 0.000 0.275 143 P C -1.087 176.348 177.300 0.226 0.000 1.227 143 P CA -0.332 62.893 63.100 0.209 0.000 0.781 143 P CB 0.668 32.547 31.700 0.299 0.000 0.906 144 R N 0.976 121.514 120.500 0.064 0.000 2.837 144 R HA 0.929 5.271 4.340 0.003 0.000 0.271 144 R C -0.296 175.556 176.300 -0.747 0.000 0.993 144 R CA -1.121 54.791 56.100 -0.313 0.000 0.931 144 R CB 2.137 32.299 30.300 -0.231 0.000 1.206 144 R HN 0.647 nan 8.270 nan 0.000 0.474 145 G N 0.419 108.354 108.800 -1.441 0.000 2.328 145 G HA2 0.457 4.419 3.960 0.003 0.000 0.295 145 G HA3 0.457 4.419 3.960 0.003 0.000 0.295 145 G C -1.904 172.041 174.900 -1.592 0.000 1.413 145 G CA -0.820 43.257 45.100 -1.705 0.000 0.817 145 G HN 0.527 nan 8.290 nan 0.000 0.546 146 M N -0.028 118.988 119.600 -0.973 0.000 2.465 146 M HA 0.684 5.166 4.480 0.003 0.000 0.284 146 M C -0.962 175.305 176.300 -0.054 0.000 1.212 146 M CA -0.437 54.638 55.300 -0.375 0.000 0.910 146 M CB 2.152 34.605 32.600 -0.246 0.000 1.725 146 M HN 0.756 nan 8.290 nan 0.000 0.477 147 S N 0.144 115.898 115.700 0.090 0.000 2.911 147 S HA 0.473 4.945 4.470 0.003 0.000 0.319 147 S C -0.184 174.456 174.600 0.068 0.000 1.154 147 S CA -0.698 57.584 58.200 0.137 0.000 0.857 147 S CB 1.672 64.986 63.200 0.190 0.000 1.279 147 S HN 0.772 nan 8.310 nan 0.000 0.593 148 E N 0.301 120.539 120.200 0.063 0.000 2.472 148 E HA 0.300 4.651 4.350 0.003 0.000 0.196 148 E C 0.985 177.611 176.600 0.043 0.000 1.033 148 E CA 0.260 56.682 56.400 0.038 0.000 0.886 148 E CB 0.583 30.300 29.700 0.029 0.000 0.944 148 E HN 0.508 nan 8.360 nan 0.000 0.492 149 A N 0.911 123.770 122.820 0.064 0.000 2.138 149 A HA 0.141 4.463 4.320 0.003 0.000 0.203 149 A C 0.656 178.288 177.584 0.080 0.000 1.286 149 A CA 0.275 52.348 52.037 0.059 0.000 0.929 149 A CB 0.484 19.512 19.000 0.048 0.000 0.975 149 A HN 0.174 nan 8.150 nan 0.000 0.480 150 E N -2.146 118.135 120.200 0.135 0.000 2.447 150 E HA 0.721 5.073 4.350 0.003 0.000 0.279 150 E C -1.029 175.732 176.600 0.269 0.000 1.053 150 E CA -0.713 55.796 56.400 0.182 0.000 0.840 150 E CB 1.184 30.986 29.700 0.170 0.000 1.409 150 E HN 0.592 nan 8.360 nan 0.000 0.461 151 A N 0.688 123.670 122.820 0.271 0.000 2.520 151 A HA 0.743 5.065 4.320 0.003 0.000 0.298 151 A C -1.998 175.758 177.584 0.287 0.000 1.051 151 A CA -0.698 51.425 52.037 0.143 0.000 0.690 151 A CB 0.715 19.689 19.000 -0.043 0.000 1.281 151 A HN 0.757 nan 8.150 nan 0.000 0.402 152 W N 1.290 122.580 121.300 -0.016 0.000 3.033 152 W HA 0.838 5.500 4.660 0.003 0.000 0.336 152 W C -1.252 175.254 176.519 -0.021 0.000 1.173 152 W CA -0.718 56.617 57.345 -0.017 0.000 1.185 152 W CB 1.465 30.916 29.460 -0.016 0.000 1.425 152 W HN 0.504 nan 8.180 nan 0.000 0.536 153 N N 1.420 120.174 118.700 0.090 0.000 2.455 153 N HA 0.298 5.040 4.740 0.003 0.000 0.285 153 N C -1.589 173.954 175.510 0.054 0.000 1.080 153 N CA -0.559 52.491 53.050 -0.000 0.000 0.932 153 N CB 2.627 41.087 38.487 -0.044 0.000 1.610 153 N HN 0.456 nan 8.380 nan 0.000 0.493 154 T N 0.532 115.110 114.554 0.040 0.000 2.795 154 T HA 0.255 4.607 4.350 0.003 0.000 0.282 154 T C 0.214 174.890 174.700 -0.040 0.000 0.980 154 T CA -0.453 61.660 62.100 0.022 0.000 1.012 154 T CB 1.641 70.533 68.868 0.040 0.000 0.936 154 T HN 0.381 nan 8.240 nan 0.000 0.457 155 E N 2.825 122.991 120.200 -0.057 0.000 2.035 155 E HA 0.390 4.742 4.350 0.003 0.000 0.271 155 E C -0.288 176.245 176.600 -0.111 0.000 0.953 155 E CA -0.650 55.679 56.400 -0.118 0.000 0.777 155 E CB 0.520 30.155 29.700 -0.109 0.000 1.104 155 E HN 0.540 nan 8.360 nan 0.000 0.408 156 R N 3.730 124.116 120.500 -0.190 0.000 2.744 156 R HA 0.529 4.871 4.340 0.003 0.000 0.279 156 R C -1.714 174.438 176.300 -0.248 0.000 0.977 156 R CA -0.609 55.400 56.100 -0.151 0.000 0.906 156 R CB 0.958 31.193 30.300 -0.108 0.000 1.197 156 R HN 0.470 nan 8.270 nan 0.000 0.463 157 Y N 0.332 120.619 120.300 -0.020 0.000 2.479 157 Y HA 0.341 4.892 4.550 0.003 0.000 0.338 157 Y C -0.574 175.325 175.900 -0.002 0.000 1.055 157 Y CA -0.476 57.666 58.100 0.070 0.000 1.023 157 Y CB 2.986 41.598 38.460 0.254 0.000 1.287 157 Y HN 0.569 nan 8.280 nan 0.000 0.447 158 S N 2.522 118.407 115.700 0.308 0.000 2.585 158 S HA 0.265 4.736 4.470 0.003 0.000 0.277 158 S C 1.169 176.003 174.600 0.391 0.000 1.241 158 S CA -0.792 57.556 58.200 0.245 0.000 1.041 158 S CB 1.426 64.720 63.200 0.156 0.000 0.987 158 S HN 0.721 nan 8.310 nan 0.000 0.512 159 K N 2.350 123.003 120.400 0.421 0.000 2.032 159 K HA -0.096 4.226 4.320 0.003 0.000 0.209 159 K C -1.007 175.598 176.600 0.008 0.000 1.048 159 K CA 1.559 57.962 56.287 0.193 0.000 0.927 159 K CB -1.016 31.560 32.500 0.126 0.000 0.712 159 K HN 0.420 nan 8.250 nan 0.000 0.441 160 P HA -0.134 nan 4.420 nan 0.000 0.220 160 P C 0.426 177.662 177.300 -0.105 0.000 1.148 160 P CA 1.336 64.401 63.100 -0.058 0.000 0.803 160 P CB 0.027 31.702 31.700 -0.041 0.000 0.782 161 E N -0.619 119.564 120.200 -0.028 0.000 2.107 161 E HA -0.073 4.279 4.350 0.003 0.000 0.191 161 E C 1.920 178.428 176.600 -0.153 0.000 0.982 161 E CA 0.883 57.267 56.400 -0.026 0.000 0.809 161 E CB -0.427 29.413 29.700 0.234 0.000 0.756 161 E HN 0.058 nan 8.360 nan 0.000 0.459 162 V N 1.556 121.330 119.914 -0.234 0.000 2.453 162 V HA -0.211 3.910 4.120 0.003 0.000 0.247 162 V C 2.031 177.827 176.094 -0.497 0.000 1.048 162 V CA 1.621 63.562 62.300 -0.597 0.000 1.049 162 V CB -0.498 30.883 31.823 -0.736 0.000 0.672 162 V HN 0.201 nan 8.190 nan 0.000 0.457 163 E N 0.912 120.919 120.200 -0.322 0.000 2.038 163 E HA -0.287 4.065 4.350 0.003 0.000 0.195 163 E C 2.385 178.874 176.600 -0.185 0.000 1.000 163 E CA 1.952 58.221 56.400 -0.219 0.000 0.803 163 E CB -0.220 29.387 29.700 -0.156 0.000 0.750 163 E HN 0.713 nan 8.360 nan 0.000 0.448 164 R N 0.678 121.018 120.500 -0.267 0.000 2.073 164 R HA -0.084 4.258 4.340 0.003 0.000 0.234 164 R C 2.395 178.613 176.300 -0.138 0.000 1.134 164 R CA 1.275 57.172 56.100 -0.339 0.000 0.952 164 R CB -1.130 28.641 30.300 -0.882 0.000 0.850 164 R HN 0.030 nan 8.270 nan 0.000 0.433 165 V N 1.177 121.008 119.914 -0.139 0.000 2.407 165 V HA -0.163 3.958 4.120 0.003 0.000 0.248 165 V C 2.361 178.434 176.094 -0.036 0.000 1.055 165 V CA 2.002 64.333 62.300 0.052 0.000 1.049 165 V CB -0.512 31.366 31.823 0.092 0.000 0.662 165 V HN 0.534 nan 8.190 nan 0.000 0.455 166 A N -0.198 122.532 122.820 -0.149 0.000 1.902 166 A HA -0.228 4.094 4.320 0.003 0.000 0.217 166 A C 2.287 179.841 177.584 -0.050 0.000 1.181 166 A CA 1.881 53.815 52.037 -0.172 0.000 0.623 166 A CB -0.600 18.296 19.000 -0.173 0.000 0.818 166 A HN 0.577 nan 8.150 nan 0.000 0.443 167 R N -0.634 119.891 120.500 0.042 0.000 2.091 167 R HA -0.136 4.205 4.340 0.003 0.000 0.238 167 R C 2.205 178.531 176.300 0.043 0.000 1.136 167 R CA 1.661 57.816 56.100 0.091 0.000 0.959 167 R CB -0.710 29.674 30.300 0.139 0.000 0.856 167 R HN 0.572 nan 8.270 nan 0.000 0.437 168 V N -0.315 119.638 119.914 0.065 0.000 2.626 168 V HA -0.104 4.018 4.120 0.003 0.000 0.252 168 V C 2.006 178.067 176.094 -0.055 0.000 1.067 168 V CA 1.932 64.253 62.300 0.036 0.000 1.081 168 V CB -0.325 31.535 31.823 0.063 0.000 0.686 168 V HN 0.309 nan 8.190 nan 0.000 0.468 169 A N -0.157 122.576 122.820 -0.146 0.000 1.898 169 A HA 0.012 4.333 4.320 0.003 0.000 0.216 169 A C 1.916 179.322 177.584 -0.297 0.000 1.181 169 A CA 1.840 53.719 52.037 -0.262 0.000 0.620 169 A CB -0.830 17.937 19.000 -0.389 0.000 0.819 169 A HN 0.593 nan 8.150 nan 0.000 0.442 170 F N 0.484 120.270 119.950 -0.273 0.000 2.113 170 F HA -0.093 4.436 4.527 0.003 0.000 0.297 170 F C 2.523 178.188 175.800 -0.226 0.000 1.103 170 F CA 1.460 59.223 58.000 -0.396 0.000 1.248 170 F CB -0.368 38.038 39.000 -0.989 0.000 0.999 170 F HN 0.150 nan 8.300 nan 0.000 0.475 171 E N 0.425 120.630 120.200 0.009 0.000 2.051 171 E HA -0.194 4.158 4.350 0.003 0.000 0.192 171 E C 2.465 179.121 176.600 0.093 0.000 0.991 171 E CA 1.256 57.709 56.400 0.089 0.000 0.799 171 E CB -0.956 28.811 29.700 0.112 0.000 0.748 171 E HN 0.324 nan 8.360 nan 0.000 0.449 172 A N 1.588 124.448 122.820 0.068 0.000 1.883 172 A HA -0.160 4.162 4.320 0.003 0.000 0.217 172 A C 2.449 180.086 177.584 0.087 0.000 1.186 172 A CA 2.478 54.583 52.037 0.114 0.000 0.624 172 A CB -0.720 18.301 19.000 0.034 0.000 0.822 172 A HN 0.283 nan 8.150 nan 0.000 0.444 173 A N -0.240 122.599 122.820 0.032 0.000 1.902 173 A HA -0.179 4.143 4.320 0.003 0.000 0.217 173 A C 2.200 179.827 177.584 0.073 0.000 1.181 173 A CA 1.451 53.510 52.037 0.037 0.000 0.623 173 A CB -0.523 18.482 19.000 0.008 0.000 0.818 173 A HN 0.544 nan 8.150 nan 0.000 0.443 174 R N -0.053 120.503 120.500 0.094 0.000 2.159 174 R HA -0.128 4.214 4.340 0.003 0.000 0.237 174 R C 1.465 177.809 176.300 0.073 0.000 1.131 174 R CA 1.540 57.699 56.100 0.097 0.000 0.982 174 R CB -0.308 30.063 30.300 0.118 0.000 0.868 174 R HN 0.538 nan 8.270 nan 0.000 0.453 175 K N -0.123 120.317 120.400 0.066 0.000 2.444 175 K HA 0.045 4.366 4.320 0.003 0.000 0.193 175 K C 1.317 177.938 176.600 0.036 0.000 1.024 175 K CA 0.385 56.696 56.287 0.040 0.000 1.077 175 K CB 0.391 32.901 32.500 0.017 0.000 0.833 175 K HN 0.128 nan 8.250 nan 0.000 0.517 176 R N -0.097 120.433 120.500 0.050 0.000 2.271 176 R HA 0.305 4.647 4.340 0.003 0.000 0.117 176 R C 1.053 177.383 176.300 0.050 0.000 1.644 176 R CA -0.463 55.666 56.100 0.048 0.000 1.414 176 R CB 0.294 30.627 30.300 0.055 0.000 1.196 176 R HN -0.124 nan 8.270 nan 0.000 0.447 177 R N 1.358 121.894 120.500 0.060 0.000 2.509 177 R HA 0.226 4.567 4.340 0.003 0.000 0.300 177 R C -0.537 175.819 176.300 0.093 0.000 0.985 177 R CA -0.103 56.039 56.100 0.069 0.000 1.092 177 R CB 0.697 31.039 30.300 0.069 0.000 1.237 177 R HN 0.274 nan 8.270 nan 0.000 0.546 178 K N 1.107 121.562 120.400 0.091 0.000 3.077 178 K HA -0.229 4.093 4.320 0.003 0.000 0.264 178 K C -0.753 175.944 176.600 0.161 0.000 1.008 178 K CA 1.084 57.438 56.287 0.112 0.000 0.740 178 K CB -1.910 30.650 32.500 0.100 0.000 1.273 178 K HN 0.444 nan 8.250 nan 0.000 0.477 179 H N -1.202 117.888 119.070 0.032 0.000 2.840 179 H HA 0.535 5.092 4.556 0.002 0.000 0.340 179 H C -1.243 174.086 175.328 0.002 0.000 1.004 179 H CA -0.715 55.345 56.048 0.021 0.000 1.288 179 H CB 1.346 31.113 29.762 0.009 0.000 1.607 179 H HN -0.036 nan 8.280 nan 0.000 0.522 180 V N 5.870 125.565 119.914 -0.365 0.000 2.628 180 V HA 0.462 4.584 4.120 0.003 0.000 0.306 180 V C -0.554 175.255 176.094 -0.475 0.000 1.045 180 V CA -0.844 61.190 62.300 -0.444 0.000 0.905 180 V CB 1.932 33.504 31.823 -0.418 0.000 0.997 180 V HN 0.657 nan 8.190 nan 0.000 0.436 181 V N 3.251 122.939 119.914 -0.376 0.000 2.407 181 V HA 0.419 4.541 4.120 0.003 0.000 0.291 181 V C 0.104 176.110 176.094 -0.147 0.000 1.018 181 V CA -0.333 61.849 62.300 -0.196 0.000 0.842 181 V CB 1.779 33.567 31.823 -0.059 0.000 0.996 181 V HN 0.870 nan 8.190 nan 0.000 0.426 182 S N 4.456 120.095 115.700 -0.101 0.000 2.499 182 S HA 0.662 5.134 4.470 0.003 0.000 0.279 182 S C -0.538 174.127 174.600 0.107 0.000 1.219 182 S CA -0.416 57.834 58.200 0.085 0.000 1.062 182 S CB 1.172 64.520 63.200 0.247 0.000 0.978 182 S HN 0.500 nan 8.310 nan 0.000 0.489 183 V N 5.697 125.639 119.914 0.047 0.000 2.384 183 V HA 0.514 4.635 4.120 0.003 0.000 0.287 183 V C -0.433 175.607 176.094 -0.091 0.000 1.020 183 V CA -0.709 61.574 62.300 -0.029 0.000 0.850 183 V CB 1.243 33.014 31.823 -0.088 0.000 0.987 183 V HN 1.021 nan 8.190 nan 0.000 0.436 184 D N 3.889 124.305 120.400 0.028 0.000 2.781 184 D HA 0.570 5.211 4.640 0.003 0.000 0.295 184 D C -0.349 176.099 176.300 0.247 0.000 1.143 184 D CA -0.902 53.151 54.000 0.089 0.000 1.076 184 D CB 1.412 42.283 40.800 0.118 0.000 1.444 184 D HN 0.167 nan 8.370 nan 0.000 0.567 185 K N -0.935 119.642 120.400 0.295 0.000 3.123 185 K HA 0.587 4.909 4.320 0.003 0.000 0.209 185 K C 0.576 177.276 176.600 0.167 0.000 1.132 185 K CA -0.070 56.348 56.287 0.219 0.000 0.992 185 K CB 0.027 32.681 32.500 0.256 0.000 0.773 185 K HN 0.476 nan 8.250 nan 0.000 0.458 186 A N 0.876 123.857 122.820 0.268 0.000 1.948 186 A HA -0.259 4.062 4.320 0.003 0.000 0.220 186 A C 1.593 179.255 177.584 0.129 0.000 1.177 186 A CA 2.185 54.362 52.037 0.234 0.000 0.636 186 A CB -0.681 18.498 19.000 0.299 0.000 0.815 186 A HN 0.653 nan 8.150 nan 0.000 0.449 187 N N -0.172 118.527 118.700 -0.003 0.000 2.289 187 N HA -0.085 4.656 4.740 0.003 0.000 0.184 187 N C 1.053 176.510 175.510 -0.088 0.000 1.016 187 N CA 2.138 55.113 53.050 -0.125 0.000 0.872 187 N CB -0.534 37.699 38.487 -0.424 0.000 0.973 187 N HN 0.327 nan 8.380 nan 0.000 0.433 188 V N -0.633 119.237 119.914 -0.075 0.000 3.219 188 V HA 0.296 4.418 4.120 0.003 0.000 0.240 188 V C 0.803 176.906 176.094 0.016 0.000 1.222 188 V CA 0.049 62.328 62.300 -0.035 0.000 1.181 188 V CB 0.148 31.938 31.823 -0.056 0.000 0.941 188 V HN 0.086 nan 8.190 nan 0.000 0.471 189 L N 0.370 121.622 121.223 0.049 0.000 2.325 189 L HA 0.446 4.788 4.340 0.003 0.000 0.278 189 L C 1.271 178.200 176.870 0.097 0.000 1.023 189 L CA -0.529 54.354 54.840 0.071 0.000 0.811 189 L CB 1.695 43.807 42.059 0.089 0.000 1.249 189 L HN 0.017 nan 8.230 nan 0.000 0.431 190 E N 1.548 121.797 120.200 0.082 0.000 2.070 190 E HA -0.185 4.167 4.350 0.003 0.000 0.197 190 E C 1.912 178.607 176.600 0.157 0.000 1.004 190 E CA 1.085 57.544 56.400 0.098 0.000 0.805 190 E CB -0.194 29.539 29.700 0.055 0.000 0.744 190 E HN 0.497 nan 8.360 nan 0.000 0.451 191 V N 0.520 120.519 119.914 0.140 0.000 2.324 191 V HA -0.273 3.849 4.120 0.003 0.000 0.250 191 V C 2.201 178.486 176.094 0.318 0.000 1.060 191 V CA 2.127 64.554 62.300 0.212 0.000 1.042 191 V CB -1.171 30.748 31.823 0.160 0.000 0.650 191 V HN 0.465 nan 8.190 nan 0.000 0.450 192 G N -1.070 107.870 108.800 0.233 0.000 2.459 192 G HA2 -0.315 3.646 3.960 0.003 0.000 0.217 192 G HA3 -0.315 3.646 3.960 0.003 0.000 0.217 192 G C 1.535 176.610 174.900 0.291 0.000 1.183 192 G CA 1.010 46.256 45.100 0.244 0.000 0.776 192 G HN 0.553 nan 8.290 nan 0.000 0.552 193 E N -0.512 119.833 120.200 0.242 0.000 2.058 193 E HA -0.174 4.178 4.350 0.003 0.000 0.194 193 E C 2.118 178.867 176.600 0.247 0.000 0.997 193 E CA 1.010 57.535 56.400 0.208 0.000 0.801 193 E CB -0.274 29.525 29.700 0.166 0.000 0.746 193 E HN 0.423 nan 8.360 nan 0.000 0.450 194 F N 0.828 120.859 119.950 0.136 0.000 2.134 194 F HA -0.229 4.299 4.527 0.003 0.000 0.299 194 F C 2.127 178.007 175.800 0.133 0.000 1.097 194 F CA 1.809 59.879 58.000 0.116 0.000 1.264 194 F CB -0.371 38.699 39.000 0.116 0.000 1.001 194 F HN 0.253 nan 8.300 nan 0.000 0.479 195 W N 2.223 123.599 121.300 0.126 0.000 2.335 195 W HA -0.240 4.422 4.660 0.002 0.000 0.311 195 W C 2.504 178.982 176.519 -0.069 0.000 1.213 195 W CA 2.190 59.519 57.345 -0.027 0.000 1.274 195 W CB -0.886 28.591 29.460 0.029 0.000 1.148 195 W HN 0.131 nan 8.180 nan 0.000 0.498 196 R N 1.347 122.029 120.500 0.303 0.000 2.073 196 R HA -0.222 4.119 4.340 0.003 0.000 0.234 196 R C 2.611 178.885 176.300 -0.044 0.000 1.134 196 R CA 2.683 58.868 56.100 0.142 0.000 0.952 196 R CB -0.627 29.683 30.300 0.016 0.000 0.850 196 R HN 0.214 nan 8.270 nan 0.000 0.433 197 K N -0.615 119.739 120.400 -0.077 0.000 2.057 197 K HA -0.087 4.235 4.320 0.003 0.000 0.207 197 K C 1.673 178.167 176.600 -0.178 0.000 1.049 197 K CA 1.958 58.176 56.287 -0.115 0.000 0.931 197 K CB -0.376 32.075 32.500 -0.082 0.000 0.714 197 K HN 0.078 nan 8.250 nan 0.000 0.440 198 T N 1.440 115.796 114.554 -0.330 0.000 2.746 198 T HA -0.076 4.276 4.350 0.003 0.000 0.267 198 T C 2.064 176.618 174.700 -0.244 0.000 1.039 198 T CA 1.489 63.366 62.100 -0.372 0.000 1.142 198 T CB -0.272 68.219 68.868 -0.629 0.000 0.866 198 T HN 0.070 nan 8.240 nan 0.000 0.444 199 V N 1.345 121.118 119.914 -0.236 0.000 2.626 199 V HA -0.121 4.000 4.120 0.003 0.000 0.252 199 V C 2.520 178.695 176.094 0.135 0.000 1.067 199 V CA 1.647 63.912 62.300 -0.059 0.000 1.081 199 V CB -0.614 31.155 31.823 -0.090 0.000 0.686 199 V HN 0.426 nan 8.190 nan 0.000 0.468 200 E N 0.387 120.657 120.200 0.118 0.000 2.107 200 E HA -0.202 4.150 4.350 0.003 0.000 0.191 200 E C 2.216 178.847 176.600 0.052 0.000 0.982 200 E CA 1.363 57.853 56.400 0.149 0.000 0.809 200 E CB -0.092 29.683 29.700 0.125 0.000 0.756 200 E HN 0.672 nan 8.360 nan 0.000 0.459 201 E N -0.525 119.668 120.200 -0.011 0.000 2.017 201 E HA -0.171 4.181 4.350 0.003 0.000 0.193 201 E C 2.047 178.621 176.600 -0.044 0.000 0.997 201 E CA 1.526 57.901 56.400 -0.042 0.000 0.804 201 E CB 0.020 29.674 29.700 -0.076 0.000 0.757 201 E HN 0.142 nan 8.360 nan 0.000 0.448 202 V N 0.894 120.789 119.914 -0.032 0.000 2.278 202 V HA -0.296 3.826 4.120 0.003 0.000 0.251 202 V C 2.416 178.467 176.094 -0.072 0.000 1.062 202 V CA 2.045 64.344 62.300 -0.003 0.000 1.038 202 V CB -1.194 30.675 31.823 0.077 0.000 0.646 202 V HN 0.553 nan 8.190 nan 0.000 0.447 203 G N -0.421 108.293 108.800 -0.143 0.000 2.475 203 G HA2 -0.315 3.647 3.960 0.003 0.000 0.220 203 G HA3 -0.315 3.647 3.960 0.003 0.000 0.220 203 G C 1.687 176.464 174.900 -0.205 0.000 1.125 203 G CA 0.992 45.866 45.100 -0.377 0.000 0.755 203 G HN 0.468 nan 8.290 nan 0.000 0.565 204 R N -0.080 120.348 120.500 -0.121 0.000 2.159 204 R HA -0.026 4.316 4.340 0.003 0.000 0.237 204 R C 2.704 178.894 176.300 -0.183 0.000 1.131 204 R CA 0.964 56.997 56.100 -0.111 0.000 0.982 204 R CB -0.358 29.894 30.300 -0.081 0.000 0.868 204 R HN 0.339 nan 8.270 nan 0.000 0.453 205 G N -1.057 107.571 108.800 -0.286 0.000 2.744 205 G HA2 -0.147 3.815 3.960 0.003 0.000 0.211 205 G HA3 -0.147 3.815 3.960 0.003 0.000 0.211 205 G C -0.164 174.249 174.900 -0.811 0.000 1.143 205 G CA 0.206 44.983 45.100 -0.538 0.000 0.788 205 G HN 0.270 nan 8.290 nan 0.000 0.534 206 Y N 0.084 120.209 120.300 -0.290 0.000 2.584 206 Y HA 0.303 4.855 4.550 0.003 0.000 0.358 206 Y C -1.608 174.198 175.900 -0.157 0.000 1.028 206 Y CA -2.503 55.454 58.100 -0.239 0.000 1.148 206 Y CB 1.659 39.883 38.460 -0.394 0.000 1.126 206 Y HN -0.009 nan 8.280 nan 0.000 0.658 207 P HA -0.154 nan 4.420 nan 0.000 0.222 207 P C 0.622 177.942 177.300 0.033 0.000 1.147 207 P CA 1.443 64.539 63.100 -0.007 0.000 0.790 207 P CB 0.377 32.060 31.700 -0.029 0.000 0.780 208 D N -0.513 119.920 120.400 0.055 0.000 2.349 208 D HA 0.011 4.653 4.640 0.003 0.000 0.224 208 D C 0.349 176.712 176.300 0.105 0.000 1.029 208 D CA 0.106 54.148 54.000 0.071 0.000 0.879 208 D CB -0.201 40.641 40.800 0.070 0.000 0.906 208 D HN 0.057 nan 8.370 nan 0.000 0.528 209 V N 0.670 120.667 119.914 0.138 0.000 2.588 209 V HA 0.599 4.721 4.120 0.003 0.000 0.304 209 V C 0.184 176.390 176.094 0.186 0.000 1.042 209 V CA -1.450 60.960 62.300 0.184 0.000 0.877 209 V CB 1.646 33.637 31.823 0.280 0.000 0.996 209 V HN 0.255 nan 8.190 nan 0.000 0.425 210 A N 4.366 127.293 122.820 0.178 0.000 2.388 210 A HA 0.724 5.046 4.320 0.003 0.000 0.257 210 A C -0.729 176.988 177.584 0.220 0.000 1.095 210 A CA -0.074 52.066 52.037 0.171 0.000 0.791 210 A CB 0.517 19.600 19.000 0.138 0.000 1.029 210 A HN 0.933 nan 8.150 nan 0.000 0.489 211 L N 1.357 122.680 121.223 0.167 0.000 2.365 211 L HA 0.750 5.092 4.340 0.003 0.000 0.273 211 L C -0.339 176.517 176.870 -0.023 0.000 1.000 211 L CA -0.141 54.751 54.840 0.087 0.000 0.819 211 L CB 1.721 43.870 42.059 0.150 0.000 1.284 211 L HN 0.865 nan 8.230 nan 0.000 0.418 212 E N 3.081 123.203 120.200 -0.129 0.000 2.393 212 E HA 0.479 4.831 4.350 0.003 0.000 0.273 212 E C -1.648 174.773 176.600 -0.298 0.000 0.918 212 E CA -0.673 55.671 56.400 -0.093 0.000 0.773 212 E CB 1.530 31.310 29.700 0.132 0.000 1.275 212 E HN 0.798 nan 8.360 nan 0.000 0.451 213 H N 1.406 120.505 119.070 0.048 0.000 2.690 213 H HA 0.438 4.996 4.556 0.003 0.000 0.368 213 H C -0.598 174.685 175.328 -0.076 0.000 1.150 213 H CA -0.969 55.084 56.048 0.009 0.000 1.174 213 H CB 1.992 31.765 29.762 0.019 0.000 1.684 213 H HN 0.419 nan 8.280 nan 0.000 0.538 214 Q N 1.364 121.172 119.800 0.012 0.000 2.418 214 Q HA 0.223 4.565 4.340 0.003 0.000 0.282 214 Q C -1.248 174.679 176.000 -0.122 0.000 1.044 214 Q CA -0.917 54.813 55.803 -0.121 0.000 0.813 214 Q CB 2.739 31.489 28.738 0.020 0.000 1.428 214 Q HN 0.484 nan 8.270 nan 0.000 0.402 215 Y N 0.223 120.534 120.300 0.018 0.000 2.346 215 Y HA 0.027 4.578 4.550 0.003 0.000 0.330 215 Y C 1.458 177.256 175.900 -0.170 0.000 1.178 215 Y CA -0.387 57.674 58.100 -0.065 0.000 1.331 215 Y CB 0.540 38.968 38.460 -0.054 0.000 1.253 215 Y HN 0.530 nan 8.280 nan 0.000 0.529 216 V N 3.145 122.962 119.914 -0.163 0.000 2.392 216 V HA -0.275 3.847 4.120 0.003 0.000 0.249 216 V C 1.692 177.620 176.094 -0.277 0.000 1.059 216 V CA 2.671 64.734 62.300 -0.395 0.000 1.051 216 V CB -0.371 30.815 31.823 -1.062 0.000 0.658 216 V HN 1.001 nan 8.190 nan 0.000 0.455 217 D N 0.443 120.719 120.400 -0.206 0.000 2.117 217 D HA -0.156 4.485 4.640 0.003 0.000 0.198 217 D C 2.086 178.305 176.300 -0.135 0.000 0.982 217 D CA 1.543 55.450 54.000 -0.156 0.000 0.828 217 D CB -0.362 40.362 40.800 -0.127 0.000 0.967 217 D HN 0.544 nan 8.370 nan 0.000 0.464 218 A N 0.801 123.568 122.820 -0.088 0.000 1.898 218 A HA -0.084 4.238 4.320 0.003 0.000 0.216 218 A C 2.298 179.657 177.584 -0.376 0.000 1.181 218 A CA 1.723 53.637 52.037 -0.205 0.000 0.620 218 A CB -0.603 18.376 19.000 -0.035 0.000 0.819 218 A HN 0.177 nan 8.150 nan 0.000 0.442 219 M N 0.434 119.938 119.600 -0.159 0.000 2.080 219 M HA -0.108 4.374 4.480 0.003 0.000 0.260 219 M C 2.184 178.396 176.300 -0.146 0.000 1.068 219 M CA 1.751 56.984 55.300 -0.111 0.000 1.109 219 M CB -0.714 31.789 32.600 -0.161 0.000 1.342 219 M HN 0.402 nan 8.290 nan 0.000 0.405 220 A N -0.168 122.556 122.820 -0.159 0.000 1.892 220 A HA -0.253 4.068 4.320 0.003 0.000 0.218 220 A C 2.211 179.742 177.584 -0.088 0.000 1.188 220 A CA 2.403 54.368 52.037 -0.120 0.000 0.631 220 A CB -0.797 18.128 19.000 -0.124 0.000 0.822 220 A HN 0.646 nan 8.150 nan 0.000 0.447 221 M N -1.501 118.020 119.600 -0.132 0.000 2.117 221 M HA -0.132 4.350 4.480 0.003 0.000 0.262 221 M C 2.102 178.398 176.300 -0.008 0.000 1.065 221 M CA 1.364 56.600 55.300 -0.106 0.000 1.114 221 M CB -0.635 31.864 32.600 -0.169 0.000 1.361 221 M HN 0.481 nan 8.290 nan 0.000 0.408 222 H N 0.218 119.328 119.070 0.065 0.000 2.423 222 H HA 0.012 4.570 4.556 0.003 0.000 0.297 222 H C 2.064 177.512 175.328 0.200 0.000 1.075 222 H CA 1.174 57.326 56.048 0.175 0.000 1.342 222 H CB -0.504 29.465 29.762 0.345 0.000 1.395 222 H HN 0.378 nan 8.280 nan 0.000 0.530 223 L N 0.132 121.461 121.223 0.176 0.000 2.465 223 L HA -0.070 4.271 4.340 0.003 0.000 0.224 223 L C 2.006 178.934 176.870 0.096 0.000 1.145 223 L CA 0.192 55.096 54.840 0.106 0.000 0.834 223 L CB 0.167 42.213 42.059 -0.021 0.000 0.944 223 L HN 0.066 nan 8.230 nan 0.000 0.451 224 V N -1.277 118.689 119.914 0.088 0.000 2.690 224 V HA -0.008 4.114 4.120 0.003 0.000 0.240 224 V C 2.374 178.512 176.094 0.073 0.000 1.078 224 V CA 0.706 63.041 62.300 0.060 0.000 1.102 224 V CB -0.084 31.758 31.823 0.031 0.000 0.800 224 V HN 0.293 nan 8.190 nan 0.000 0.479 225 R N 1.307 121.866 120.500 0.097 0.000 2.073 225 R HA 0.010 4.351 4.340 0.003 0.000 0.229 225 R C 0.684 177.040 176.300 0.095 0.000 1.120 225 R CA 1.611 57.768 56.100 0.095 0.000 0.967 225 R CB -0.051 30.317 30.300 0.114 0.000 0.862 225 R HN 0.608 nan 8.270 nan 0.000 0.436 226 S N -1.187 114.595 115.700 0.136 0.000 2.680 226 S HA 0.195 4.666 4.470 0.003 0.000 0.153 226 S C -2.284 172.384 174.600 0.113 0.000 1.224 226 S CA -1.032 57.213 58.200 0.074 0.000 1.197 226 S CB 1.403 64.605 63.200 0.003 0.000 1.634 226 S HN -0.064 nan 8.310 nan 0.000 0.422 227 P HA -0.032 nan 4.420 nan 0.000 0.220 227 P C 1.515 178.911 177.300 0.160 0.000 1.148 227 P CA 1.379 64.635 63.100 0.260 0.000 0.803 227 P CB -0.115 31.679 31.700 0.157 0.000 0.782 228 A N 0.932 123.776 122.820 0.040 0.000 2.225 228 A HA -0.154 4.168 4.320 0.003 0.000 0.215 228 A C 2.123 179.651 177.584 -0.093 0.000 1.164 228 A CA 0.938 52.968 52.037 -0.012 0.000 0.710 228 A CB -1.120 17.867 19.000 -0.022 0.000 0.780 228 A HN 0.351 nan 8.150 nan 0.000 0.473 229 R N -1.960 118.385 120.500 -0.259 0.000 2.317 229 R HA 0.305 4.647 4.340 0.003 0.000 0.208 229 R C -0.604 175.388 176.300 -0.512 0.000 0.914 229 R CA -0.175 55.656 56.100 -0.449 0.000 1.060 229 R CB -0.253 29.675 30.300 -0.620 0.000 1.015 229 R HN 0.314 nan 8.270 nan 0.000 0.498 230 F N -0.067 119.908 119.950 0.042 0.000 2.440 230 F HA 0.361 4.890 4.527 0.002 0.000 0.328 230 F C 0.831 176.656 175.800 0.042 0.000 1.070 230 F CA -1.181 56.858 58.000 0.064 0.000 1.011 230 F CB 1.334 40.335 39.000 0.001 0.000 1.226 230 F HN -0.173 nan 8.300 nan 0.000 0.491 231 D N -0.123 120.404 120.400 0.212 0.000 3.013 231 D HA 0.217 4.859 4.640 0.003 0.000 0.235 231 D C -0.817 175.489 176.300 0.009 0.000 1.540 231 D CA 0.595 54.648 54.000 0.088 0.000 1.303 231 D CB 0.330 41.189 40.800 0.098 0.000 0.980 231 D HN 0.100 nan 8.370 nan 0.000 0.250 232 V N 1.507 121.366 119.914 -0.091 0.000 2.483 232 V HA 0.555 4.677 4.120 0.003 0.000 0.295 232 V C -0.397 175.586 176.094 -0.185 0.000 1.035 232 V CA -0.718 61.507 62.300 -0.125 0.000 0.896 232 V CB 1.781 33.521 31.823 -0.138 0.000 0.986 232 V HN 0.149 nan 8.190 nan 0.000 0.447 233 V N 5.221 125.044 119.914 -0.150 0.000 2.531 233 V HA 0.568 4.690 4.120 0.003 0.000 0.301 233 V C -0.447 175.573 176.094 -0.123 0.000 1.034 233 V CA -0.636 61.565 62.300 -0.165 0.000 0.865 233 V CB 1.993 33.700 31.823 -0.193 0.000 0.995 233 V HN 0.601 nan 8.190 nan 0.000 0.424 234 V N 4.492 124.351 119.914 -0.091 0.000 2.680 234 V HA 0.931 5.053 4.120 0.003 0.000 0.309 234 V C -0.322 175.829 176.094 0.094 0.000 1.052 234 V CA 0.351 62.653 62.300 0.003 0.000 0.908 234 V CB 2.304 34.113 31.823 -0.025 0.000 1.001 234 V HN 1.090 nan 8.190 nan 0.000 0.431 235 T N 3.152 117.752 114.554 0.076 0.000 2.693 235 T HA 0.598 4.950 4.350 0.003 0.000 0.304 235 T C 0.142 174.647 174.700 -0.324 0.000 1.471 235 T CA 0.172 62.144 62.100 -0.213 0.000 0.993 235 T CB 1.136 69.922 68.868 -0.137 0.000 1.554 235 T HN 1.275 nan 8.240 nan 0.000 0.496 236 G N 1.301 109.655 108.800 -0.742 0.000 2.683 236 G HA2 0.185 4.147 3.960 0.003 0.000 0.260 236 G HA3 0.185 4.147 3.960 0.003 0.000 0.260 236 G C 0.979 175.795 174.900 -0.140 0.000 1.238 236 G CA 0.029 44.887 45.100 -0.403 0.000 0.934 236 G HN 0.710 nan 8.290 nan 0.000 0.534 237 N N -0.566 118.112 118.700 -0.036 0.000 2.006 237 N HA -0.148 4.593 4.740 0.003 0.000 0.196 237 N C 2.291 177.600 175.510 -0.335 0.000 1.057 237 N CA 1.585 54.552 53.050 -0.139 0.000 0.853 237 N CB -0.393 38.020 38.487 -0.123 0.000 1.051 237 N HN 0.500 nan 8.380 nan 0.000 0.423 238 I N -0.214 120.002 120.570 -0.591 0.000 2.226 238 I HA -0.259 3.913 4.170 0.003 0.000 0.245 238 I C 1.513 177.616 176.117 -0.023 0.000 1.100 238 I CA 1.121 62.161 61.300 -0.433 0.000 1.374 238 I CB -0.124 37.632 38.000 -0.406 0.000 1.057 238 I HN 0.009 nan 8.210 nan 0.000 0.413 239 F N 0.908 120.753 119.950 -0.174 0.000 2.186 239 F HA -0.027 4.502 4.527 0.003 0.000 0.299 239 F C 2.562 178.289 175.800 -0.123 0.000 1.090 239 F CA 0.962 58.874 58.000 -0.147 0.000 1.307 239 F CB -1.889 36.995 39.000 -0.193 0.000 1.019 239 F HN 0.095 nan 8.300 nan 0.000 0.489 240 G N -0.845 107.991 108.800 0.059 0.000 2.421 240 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 240 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 240 G C 1.437 176.356 174.900 0.032 0.000 1.143 240 G CA 0.901 46.013 45.100 0.020 0.000 0.784 240 G HN 0.277 nan 8.290 nan 0.000 0.541 241 D N 0.610 121.041 120.400 0.052 0.000 2.117 241 D HA -0.038 4.604 4.640 0.003 0.000 0.198 241 D C 2.510 178.853 176.300 0.072 0.000 0.982 241 D CA 0.518 54.571 54.000 0.089 0.000 0.828 241 D CB -0.132 40.771 40.800 0.171 0.000 0.967 241 D HN 0.362 nan 8.370 nan 0.000 0.464 242 I N 0.083 120.695 120.570 0.071 0.000 2.162 242 I HA -0.199 3.973 4.170 0.003 0.000 0.238 242 I C 2.435 178.556 176.117 0.006 0.000 1.076 242 I CA 0.540 61.865 61.300 0.043 0.000 1.353 242 I CB -0.193 37.835 38.000 0.048 0.000 1.063 242 I HN 0.025 nan 8.210 nan 0.000 0.408 243 L N 0.417 121.634 121.223 -0.010 0.000 2.127 243 L HA -0.185 4.157 4.340 0.003 0.000 0.211 243 L C 2.595 179.445 176.870 -0.033 0.000 1.089 243 L CA 1.434 56.247 54.840 -0.044 0.000 0.757 243 L CB -0.752 41.262 42.059 -0.075 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.434 244 S N -1.173 114.519 115.700 -0.013 0.000 2.436 244 S HA -0.099 4.373 4.470 0.003 0.000 0.228 244 S C 1.378 175.977 174.600 -0.002 0.000 1.014 244 S CA 0.653 58.847 58.200 -0.010 0.000 0.950 244 S CB -0.156 63.042 63.200 -0.002 0.000 0.784 244 S HN 0.369 nan 8.310 nan 0.000 0.504 245 D N 1.791 122.194 120.400 0.006 0.000 2.123 245 D HA 0.060 4.702 4.640 0.003 0.000 0.200 245 D C 1.871 178.172 176.300 0.001 0.000 0.976 245 D CA 0.456 54.461 54.000 0.009 0.000 0.831 245 D CB -0.422 40.388 40.800 0.016 0.000 0.974 245 D HN 0.226 nan 8.370 nan 0.000 0.469 246 L N 0.606 121.824 121.223 -0.007 0.000 1.970 246 L HA -0.234 4.107 4.340 0.003 0.000 0.212 246 L C 2.207 179.070 176.870 -0.010 0.000 1.071 246 L CA 1.701 56.534 54.840 -0.013 0.000 0.751 246 L CB -0.271 41.771 42.059 -0.028 0.000 0.889 246 L HN -0.003 nan 8.230 nan 0.000 0.432 247 A N -0.786 122.023 122.820 -0.017 0.000 1.972 247 A HA -0.226 4.095 4.320 0.003 0.000 0.219 247 A C 2.415 179.996 177.584 -0.006 0.000 1.169 247 A CA 1.730 53.758 52.037 -0.014 0.000 0.635 247 A CB -0.782 18.201 19.000 -0.027 0.000 0.810 247 A HN 0.647 nan 8.150 nan 0.000 0.446 248 S N 0.193 115.891 115.700 -0.002 0.000 2.440 248 S HA -0.125 4.347 4.470 0.003 0.000 0.238 248 S C 1.663 176.270 174.600 0.010 0.000 1.010 248 S CA 1.647 59.851 58.200 0.006 0.000 0.972 248 S CB -0.936 62.271 63.200 0.011 0.000 0.774 248 S HN 1.112 nan 8.310 nan 0.000 0.501 249 V N -1.767 118.152 119.914 0.008 0.000 3.406 249 V HA 0.231 4.353 4.120 0.003 0.000 0.263 249 V C 2.013 178.114 176.094 0.011 0.000 1.172 249 V CA 0.260 62.567 62.300 0.011 0.000 1.140 249 V CB -0.833 30.996 31.823 0.009 0.000 0.784 249 V HN 0.289 nan 8.190 nan 0.000 0.467 250 L N 1.090 122.318 121.223 0.008 0.000 1.970 250 L HA 0.003 4.345 4.340 0.003 0.000 0.212 250 L C 0.172 177.046 176.870 0.007 0.000 1.071 250 L CA 2.450 57.295 54.840 0.008 0.000 0.751 250 L CB -2.369 39.694 42.059 0.006 0.000 0.889 250 L HN 0.347 nan 8.230 nan 0.000 0.432 251 P HA 0.007 nan 4.420 nan 0.000 0.230 251 P C 0.877 178.195 177.300 0.031 0.000 1.158 251 P CA 1.406 64.512 63.100 0.010 0.000 0.769 251 P CB -0.025 31.677 31.700 0.003 0.000 0.807 252 G N -0.857 107.959 108.800 0.027 0.000 2.179 252 G HA2 -0.226 3.736 3.960 0.003 0.000 0.257 252 G HA3 -0.226 3.736 3.960 0.003 0.000 0.257 252 G C 0.198 175.117 174.900 0.032 0.000 1.010 252 G CA 0.276 45.393 45.100 0.028 0.000 0.736 252 G HN 0.599 nan 8.290 nan 0.000 0.513 253 S N -0.827 114.896 115.700 0.039 0.000 2.446 253 S HA 0.442 4.913 4.470 0.003 0.000 0.230 253 S C 0.445 175.075 174.600 0.050 0.000 1.051 253 S CA -0.605 57.619 58.200 0.040 0.000 1.113 253 S CB 0.070 63.295 63.200 0.042 0.000 1.184 253 S HN 0.498 nan 8.310 nan 0.000 0.435 254 L N 4.054 125.304 121.223 0.045 0.000 2.869 254 L HA 0.283 4.625 4.340 0.003 0.000 0.259 254 L C 1.774 178.693 176.870 0.082 0.000 1.162 254 L CA 1.238 56.111 54.840 0.055 0.000 0.975 254 L CB -0.819 41.268 42.059 0.046 0.000 1.217 254 L HN 0.802 nan 8.230 nan 0.000 0.418 255 G N -2.092 106.759 108.800 0.084 0.000 2.945 255 G HA2 0.142 4.104 3.960 0.003 0.000 0.225 255 G HA3 0.142 4.104 3.960 0.003 0.000 0.225 255 G C 1.131 176.113 174.900 0.136 0.000 1.046 255 G CA -0.179 44.993 45.100 0.121 0.000 0.842 255 G HN 0.295 nan 8.290 nan 0.000 0.543 256 L N 0.823 122.113 121.223 0.112 0.000 2.592 256 L HA 0.374 4.716 4.340 0.003 0.000 0.227 256 L C 0.274 177.236 176.870 0.153 0.000 1.127 256 L CA 0.178 55.101 54.840 0.139 0.000 0.884 256 L CB -0.241 41.926 42.059 0.180 0.000 1.065 256 L HN 0.075 nan 8.230 nan 0.000 0.457 257 L N 2.778 124.069 121.223 0.112 0.000 2.281 257 L HA 0.336 4.678 4.340 0.003 0.000 0.285 257 L C -2.116 174.787 176.870 0.053 0.000 1.074 257 L CA -1.652 53.237 54.840 0.082 0.000 0.817 257 L CB 0.660 42.752 42.059 0.054 0.000 1.168 257 L HN -0.170 nan 8.230 nan 0.000 0.434 258 P HA 0.365 nan 4.420 nan 0.000 0.287 258 P C -0.989 176.337 177.300 0.043 0.000 1.296 258 P CA -0.657 62.479 63.100 0.060 0.000 0.811 258 P CB 1.933 33.699 31.700 0.111 0.000 1.211 259 S N -1.490 114.235 115.700 0.040 0.000 2.537 259 S HA 0.718 5.189 4.470 0.003 0.000 0.271 259 S C -1.867 172.711 174.600 -0.038 0.000 1.148 259 S CA -0.571 57.626 58.200 -0.005 0.000 0.868 259 S CB 0.648 63.826 63.200 -0.037 0.000 1.115 259 S HN 0.677 nan 8.310 nan 0.000 0.461 260 A N 2.134 124.883 122.820 -0.118 0.000 2.454 260 A HA 0.890 5.212 4.320 0.003 0.000 0.302 260 A C -0.867 176.498 177.584 -0.365 0.000 1.079 260 A CA -0.696 51.128 52.037 -0.354 0.000 0.731 260 A CB 1.967 20.809 19.000 -0.264 0.000 1.299 260 A HN 0.934 nan 8.150 nan 0.000 0.413 261 S N 0.864 116.268 115.700 -0.492 0.000 2.707 261 S HA 0.639 5.111 4.470 0.003 0.000 0.303 261 S C -1.083 173.245 174.600 -0.454 0.000 1.132 261 S CA -0.384 57.587 58.200 -0.381 0.000 1.046 261 S CB 0.880 63.903 63.200 -0.296 0.000 1.004 261 S HN 0.506 nan 8.310 nan 0.000 0.483 262 L N 2.231 123.197 121.223 -0.428 0.000 2.319 262 L HA 1.011 5.353 4.340 0.003 0.000 0.267 262 L C 0.848 177.276 176.870 -0.738 0.000 1.011 262 L CA 0.217 54.779 54.840 -0.462 0.000 0.818 262 L CB 1.553 43.396 42.059 -0.360 0.000 1.316 262 L HN 0.906 nan 8.230 nan 0.000 0.432 263 G N 0.487 108.846 108.800 -0.735 0.000 2.485 263 G HA2 0.145 4.106 3.960 0.003 0.000 0.182 263 G HA3 0.145 4.106 3.960 0.003 0.000 0.182 263 G C 0.159 174.869 174.900 -0.316 0.000 1.172 263 G CA -0.333 44.138 45.100 -1.048 0.000 0.996 263 G HN 0.367 nan 8.290 nan 0.000 0.496 264 R N -0.236 120.220 120.500 -0.074 0.000 2.112 264 R HA 0.242 4.583 4.340 0.003 0.000 0.216 264 R C 1.743 178.034 176.300 -0.016 0.000 1.080 264 R CA 1.264 57.391 56.100 0.045 0.000 0.996 264 R CB -0.418 29.949 30.300 0.112 0.000 0.902 264 R HN 0.580 nan 8.270 nan 0.000 0.449 265 G N -0.567 108.202 108.800 -0.052 0.000 2.494 265 G HA2 0.080 4.042 3.960 0.003 0.000 0.270 265 G HA3 0.080 4.042 3.960 0.003 0.000 0.270 265 G C -0.693 174.162 174.900 -0.075 0.000 1.423 265 G CA -0.488 44.581 45.100 -0.052 0.000 1.055 265 G HN 0.125 nan 8.290 nan 0.000 0.536 266 T N 2.870 117.384 114.554 -0.067 0.000 2.870 266 T HA 0.355 4.706 4.350 0.003 0.000 0.300 266 T C -2.111 172.519 174.700 -0.115 0.000 0.989 266 T CA -0.470 61.591 62.100 -0.065 0.000 1.139 266 T CB 1.317 70.160 68.868 -0.042 0.000 0.920 266 T HN 0.291 nan 8.240 nan 0.000 0.537 267 P HA 0.293 nan 4.420 nan 0.000 0.275 267 P C -0.944 176.182 177.300 -0.290 0.000 1.228 267 P CA -0.406 62.553 63.100 -0.234 0.000 0.786 267 P CB 0.643 32.272 31.700 -0.119 0.000 0.927 268 V N 3.589 123.146 119.914 -0.594 0.000 2.448 268 V HA 0.410 4.532 4.120 0.003 0.000 0.295 268 V C -0.287 175.267 176.094 -0.899 0.000 1.025 268 V CA -0.319 61.675 62.300 -0.510 0.000 0.859 268 V CB 0.783 32.397 31.823 -0.348 0.000 0.988 268 V HN 0.334 nan 8.190 nan 0.000 0.431 269 F N 3.334 123.239 119.950 -0.075 0.000 2.482 269 F HA 0.718 5.247 4.527 0.003 0.000 0.331 269 F C 0.246 176.015 175.800 -0.051 0.000 1.115 269 F CA -0.486 57.486 58.000 -0.046 0.000 0.955 269 F CB 1.823 40.816 39.000 -0.012 0.000 1.136 269 F HN 0.641 nan 8.300 nan 0.000 0.452 270 E N 3.531 123.759 120.200 0.046 0.000 2.363 270 E HA 0.411 4.762 4.350 0.003 0.000 0.281 270 E C -3.412 173.160 176.600 -0.047 0.000 0.953 270 E CA -2.408 53.988 56.400 -0.007 0.000 0.778 270 E CB 2.867 32.536 29.700 -0.052 0.000 1.220 270 E HN 0.156 nan 8.360 nan 0.000 0.431 271 P HA -0.009 nan 4.420 nan 0.000 0.271 271 P C 0.889 178.025 177.300 -0.272 0.000 1.218 271 P CA -0.363 62.580 63.100 -0.261 0.000 0.780 271 P CB 1.471 32.861 31.700 -0.518 0.000 0.901 272 V N 1.966 121.770 119.914 -0.183 0.000 2.358 272 V HA -0.168 3.954 4.120 0.003 0.000 0.246 272 V C 1.448 177.510 176.094 -0.053 0.000 1.047 272 V CA 1.713 63.965 62.300 -0.081 0.000 1.035 272 V CB -1.905 29.908 31.823 -0.017 0.000 0.658 272 V HN 0.766 nan 8.190 nan 0.000 0.452 273 H N 0.247 119.336 119.070 0.031 0.000 2.935 273 H HA 0.403 4.960 4.556 0.002 0.000 0.376 273 H C 0.621 175.969 175.328 0.032 0.000 1.307 273 H CA 0.007 56.071 56.048 0.028 0.000 1.442 273 H CB -0.258 29.518 29.762 0.023 0.000 1.427 273 H HN 0.165 nan 8.280 nan 0.000 0.615 274 G N -0.274 108.707 108.800 0.301 0.000 2.535 274 G HA2 0.192 4.154 3.960 0.003 0.000 0.282 274 G HA3 0.192 4.154 3.960 0.003 0.000 0.282 274 G C 0.804 175.851 174.900 0.246 0.000 1.350 274 G CA -0.263 44.964 45.100 0.212 0.000 1.039 274 G HN 0.620 nan 8.290 nan 0.000 0.509 275 S N -0.204 115.589 115.700 0.155 0.000 2.368 275 S HA 0.120 4.592 4.470 0.003 0.000 0.224 275 S C 1.797 176.440 174.600 0.072 0.000 1.029 275 S CA 1.402 59.681 58.200 0.131 0.000 0.988 275 S CB -0.523 62.760 63.200 0.139 0.000 0.838 275 S HN 1.850 nan 8.310 nan 0.000 0.462 276 A N 1.382 124.228 122.820 0.044 0.000 2.312 276 A HA -0.126 4.196 4.320 0.003 0.000 0.286 276 A C -1.091 176.502 177.584 0.015 0.000 1.425 276 A CA 0.613 52.654 52.037 0.007 0.000 0.748 276 A CB -1.575 17.398 19.000 -0.045 0.000 1.126 276 A HN 0.402 nan 8.150 nan 0.000 0.368 277 P HA -0.189 nan 4.420 nan 0.000 0.218 277 P C 1.241 178.548 177.300 0.011 0.000 1.148 277 P CA 1.431 64.550 63.100 0.031 0.000 0.822 277 P CB -0.138 31.582 31.700 0.033 0.000 0.784 278 D N 0.718 121.118 120.400 0.001 0.000 2.149 278 D HA -0.190 4.452 4.640 0.003 0.000 0.194 278 D C 1.781 178.079 176.300 -0.005 0.000 1.001 278 D CA 1.316 55.312 54.000 -0.006 0.000 0.849 278 D CB -0.917 39.877 40.800 -0.010 0.000 0.939 278 D HN 0.298 nan 8.370 nan 0.000 0.449 279 I N 0.125 120.692 120.570 -0.006 0.000 3.030 279 I HA 0.147 4.318 4.170 0.003 0.000 0.270 279 I C 1.436 177.555 176.117 0.003 0.000 1.211 279 I CA -0.197 61.098 61.300 -0.009 0.000 1.479 279 I CB -0.554 37.431 38.000 -0.025 0.000 1.105 279 I HN -0.138 nan 8.210 nan 0.000 0.447 280 A N 2.008 124.837 122.820 0.014 0.000 2.587 280 A HA 0.277 4.599 4.320 0.003 0.000 0.235 280 A C 1.625 179.224 177.584 0.024 0.000 1.044 280 A CA 0.984 53.038 52.037 0.028 0.000 0.754 280 A CB -0.618 18.409 19.000 0.046 0.000 0.968 280 A HN 0.859 nan 8.150 nan 0.000 0.509 281 G N 1.839 110.655 108.800 0.028 0.000 2.189 281 G HA2 -0.325 3.636 3.960 0.003 0.000 0.267 281 G HA3 -0.325 3.636 3.960 0.003 0.000 0.267 281 G C 0.938 175.850 174.900 0.019 0.000 0.975 281 G CA 1.002 46.118 45.100 0.026 0.000 0.644 281 G HN 0.836 nan 8.290 nan 0.000 0.537 282 K N 0.395 120.803 120.400 0.013 0.000 2.366 282 K HA 0.349 4.670 4.320 0.003 0.000 0.198 282 K C 1.913 178.520 176.600 0.011 0.000 1.044 282 K CA 0.868 57.161 56.287 0.009 0.000 0.973 282 K CB -0.017 32.485 32.500 0.003 0.000 0.767 282 K HN 1.331 nan 8.250 nan 0.000 0.475 283 G N 1.345 110.153 108.800 0.013 0.000 2.503 283 G HA2 -0.361 3.601 3.960 0.003 0.000 0.235 283 G HA3 -0.361 3.601 3.960 0.003 0.000 0.235 283 G C 0.769 175.673 174.900 0.007 0.000 1.179 283 G CA 0.047 45.157 45.100 0.017 0.000 0.944 283 G HN 0.497 nan 8.290 nan 0.000 0.580 284 I N -2.930 117.643 120.570 0.005 0.000 3.708 284 I HA -0.254 3.918 4.170 0.003 0.000 0.169 284 I C 1.243 177.338 176.117 -0.036 0.000 0.428 284 I CA 2.261 63.553 61.300 -0.013 0.000 1.234 284 I CB -1.571 36.419 38.000 -0.016 0.000 1.065 284 I HN 2.519 nan 8.210 nan 0.000 0.251 285 A N 2.074 124.872 122.820 -0.036 0.000 2.540 285 A HA 0.183 4.505 4.320 0.003 0.000 0.239 285 A C 0.509 178.043 177.584 -0.084 0.000 1.061 285 A CA 0.785 52.781 52.037 -0.069 0.000 0.758 285 A CB -0.246 18.722 19.000 -0.052 0.000 0.991 285 A HN 0.654 nan 8.150 nan 0.000 0.502 286 N N 3.301 121.915 118.700 -0.144 0.000 2.401 286 N HA 0.244 4.986 4.740 0.003 0.000 0.255 286 N C -1.690 173.742 175.510 -0.130 0.000 1.110 286 N CA -1.661 51.257 53.050 -0.220 0.000 0.949 286 N CB 0.892 39.235 38.487 -0.240 0.000 1.110 286 N HN 0.405 nan 8.380 nan 0.000 0.490 287 P HA 0.044 nan 4.420 nan 0.000 0.249 287 P C 0.785 178.157 177.300 0.121 0.000 1.229 287 P CA 0.270 63.419 63.100 0.082 0.000 0.788 287 P CB 0.358 32.161 31.700 0.173 0.000 1.072 288 T N 0.757 115.309 114.554 -0.004 0.000 2.653 288 T HA -0.206 4.146 4.350 0.003 0.000 0.268 288 T C 1.981 176.759 174.700 0.129 0.000 1.035 288 T CA 2.215 64.361 62.100 0.078 0.000 1.154 288 T CB -0.705 68.129 68.868 -0.056 0.000 0.862 288 T HN 0.154 nan 8.240 nan 0.000 0.441 289 A N 1.162 124.062 122.820 0.135 0.000 1.930 289 A HA 0.239 4.561 4.320 0.003 0.000 0.217 289 A C 2.642 180.282 177.584 0.094 0.000 1.175 289 A CA 1.741 53.850 52.037 0.119 0.000 0.627 289 A CB -1.030 18.031 19.000 0.102 0.000 0.815 289 A HN 0.518 nan 8.150 nan 0.000 0.443 290 A N 0.094 122.984 122.820 0.116 0.000 1.902 290 A HA -0.069 4.253 4.320 0.003 0.000 0.217 290 A C 2.107 179.745 177.584 0.090 0.000 1.181 290 A CA 1.507 53.601 52.037 0.094 0.000 0.623 290 A CB -0.590 18.477 19.000 0.111 0.000 0.818 290 A HN 0.500 nan 8.150 nan 0.000 0.443 291 I N -0.329 120.308 120.570 0.112 0.000 2.202 291 I HA -0.239 3.933 4.170 0.003 0.000 0.242 291 I C 2.215 178.383 176.117 0.085 0.000 1.091 291 I CA 1.099 62.456 61.300 0.095 0.000 1.368 291 I CB -0.388 37.688 38.000 0.127 0.000 1.058 291 I HN 0.256 nan 8.210 nan 0.000 0.410 292 L N -0.091 121.199 121.223 0.111 0.000 2.265 292 L HA -0.160 4.181 4.340 0.003 0.000 0.215 292 L C 2.526 179.461 176.870 0.108 0.000 1.117 292 L CA 0.849 55.762 54.840 0.122 0.000 0.782 292 L CB -0.493 41.668 42.059 0.169 0.000 0.914 292 L HN 0.181 nan 8.230 nan 0.000 0.441 293 S N -0.292 115.469 115.700 0.102 0.000 2.414 293 S HA -0.024 4.448 4.470 0.003 0.000 0.227 293 S C 2.231 176.860 174.600 0.049 0.000 1.022 293 S CA 0.901 59.179 58.200 0.130 0.000 0.958 293 S CB -0.018 63.265 63.200 0.138 0.000 0.797 293 S HN 0.484 nan 8.310 nan 0.000 0.493 294 A N 1.771 124.604 122.820 0.021 0.000 1.877 294 A HA 0.065 4.387 4.320 0.003 0.000 0.216 294 A C 2.339 179.880 177.584 -0.073 0.000 1.186 294 A CA 1.736 53.753 52.037 -0.034 0.000 0.620 294 A CB -1.090 17.902 19.000 -0.013 0.000 0.822 294 A HN 0.507 nan 8.150 nan 0.000 0.443 295 A N -0.743 122.063 122.820 -0.024 0.000 1.933 295 A HA -0.114 4.207 4.320 0.003 0.000 0.218 295 A C 2.252 179.800 177.584 -0.060 0.000 1.175 295 A CA 1.766 53.789 52.037 -0.024 0.000 0.628 295 A CB -0.539 18.475 19.000 0.024 0.000 0.814 295 A HN 0.530 nan 8.150 nan 0.000 0.444 296 M N -1.543 118.042 119.600 -0.026 0.000 2.159 296 M HA -0.163 4.319 4.480 0.003 0.000 0.263 296 M C 2.434 178.555 176.300 -0.299 0.000 1.063 296 M CA 1.900 57.225 55.300 0.043 0.000 1.110 296 M CB -0.331 32.468 32.600 0.332 0.000 1.374 296 M HN 0.614 nan 8.290 nan 0.000 0.411 297 M N 0.476 119.636 119.600 -0.733 0.000 2.086 297 M HA -0.234 4.248 4.480 0.003 0.000 0.261 297 M C 1.975 178.037 176.300 -0.396 0.000 1.067 297 M CA 1.749 56.352 55.300 -1.162 0.000 1.116 297 M CB -0.101 32.018 32.600 -0.802 0.000 1.348 297 M HN 0.241 nan 8.290 nan 0.000 0.407 298 L N -0.334 120.809 121.223 -0.133 0.000 2.012 298 L HA -0.256 4.086 4.340 0.003 0.000 0.210 298 L C 2.443 179.300 176.870 -0.023 0.000 1.073 298 L CA 1.852 56.717 54.840 0.041 0.000 0.748 298 L CB -0.872 41.183 42.059 -0.006 0.000 0.891 298 L HN 0.446 nan 8.230 nan 0.000 0.431 299 E N -0.287 119.826 120.200 -0.146 0.000 2.001 299 E HA -0.227 4.124 4.350 0.003 0.000 0.193 299 E C 2.129 178.557 176.600 -0.286 0.000 0.994 299 E CA 1.600 57.848 56.400 -0.253 0.000 0.815 299 E CB -0.058 29.379 29.700 -0.438 0.000 0.770 299 E HN 0.536 nan 8.360 nan 0.000 0.453 300 H N -0.880 118.179 119.070 -0.018 0.000 2.395 300 H HA 0.081 4.639 4.556 0.003 0.000 0.299 300 H C 1.671 176.979 175.328 -0.032 0.000 1.070 300 H CA 1.175 57.244 56.048 0.034 0.000 1.356 300 H CB 0.153 30.027 29.762 0.187 0.000 1.401 300 H HN 0.272 nan 8.280 nan 0.000 0.524 301 A N -0.170 122.573 122.820 -0.129 0.000 2.014 301 A HA 0.085 4.407 4.320 0.003 0.000 0.210 301 A C 1.036 178.254 177.584 -0.610 0.000 1.188 301 A CA 0.496 52.280 52.037 -0.422 0.000 0.731 301 A CB 0.032 18.637 19.000 -0.659 0.000 0.858 301 A HN 0.283 nan 8.150 nan 0.000 0.464 302 F N -1.017 118.918 119.950 -0.025 0.000 2.706 302 F HA 0.387 4.915 4.527 0.002 0.000 0.308 302 F C 1.789 177.576 175.800 -0.022 0.000 1.095 302 F CA 0.086 58.072 58.000 -0.023 0.000 1.244 302 F CB 0.158 39.135 39.000 -0.039 0.000 1.063 302 F HN 0.299 nan 8.300 nan 0.000 0.582 303 G N 0.930 109.770 108.800 0.066 0.000 2.166 303 G HA2 -0.316 3.645 3.960 0.003 0.000 0.260 303 G HA3 -0.316 3.645 3.960 0.003 0.000 0.260 303 G C 0.304 175.224 174.900 0.033 0.000 0.986 303 G CA 0.007 45.127 45.100 0.034 0.000 0.683 303 G HN 0.192 nan 8.290 nan 0.000 0.527 304 L N 1.720 122.974 121.223 0.051 0.000 2.650 304 L HA 0.288 4.630 4.340 0.003 0.000 0.239 304 L C 2.179 179.044 176.870 -0.008 0.000 1.412 304 L CA 0.138 54.995 54.840 0.027 0.000 1.219 304 L CB -0.014 42.072 42.059 0.045 0.000 1.534 304 L HN 0.101 nan 8.230 nan 0.000 0.430 305 V N 0.240 120.142 119.914 -0.019 0.000 2.252 305 V HA -0.321 3.801 4.120 0.003 0.000 0.249 305 V C 2.346 178.430 176.094 -0.017 0.000 1.056 305 V CA 2.123 64.404 62.300 -0.033 0.000 1.022 305 V CB -0.455 31.353 31.823 -0.026 0.000 0.641 305 V HN 0.763 nan 8.190 nan 0.000 0.445 306 E N 0.467 120.663 120.200 -0.006 0.000 2.086 306 E HA -0.264 4.088 4.350 0.003 0.000 0.200 306 E C 2.239 178.837 176.600 -0.003 0.000 1.012 306 E CA 1.816 58.216 56.400 -0.001 0.000 0.812 306 E CB -0.723 28.977 29.700 0.001 0.000 0.743 306 E HN 0.551 nan 8.360 nan 0.000 0.453 307 L N 0.842 122.060 121.223 -0.007 0.000 2.005 307 L HA -0.096 4.246 4.340 0.003 0.000 0.207 307 L C 2.901 179.766 176.870 -0.009 0.000 1.072 307 L CA 1.075 55.909 54.840 -0.009 0.000 0.744 307 L CB -0.752 41.299 42.059 -0.015 0.000 0.895 307 L HN 0.155 nan 8.230 nan 0.000 0.433 308 A N 0.192 123.002 122.820 -0.016 0.000 1.903 308 A HA -0.245 4.077 4.320 0.003 0.000 0.219 308 A C 2.343 179.930 177.584 0.005 0.000 1.191 308 A CA 1.704 53.731 52.037 -0.016 0.000 0.638 308 A CB -0.526 18.447 19.000 -0.046 0.000 0.823 308 A HN 0.307 nan 8.150 nan 0.000 0.451 309 R N -0.354 120.149 120.500 0.006 0.000 2.120 309 R HA -0.106 4.236 4.340 0.003 0.000 0.234 309 R C 2.139 178.454 176.300 0.024 0.000 1.123 309 R CA 1.568 57.682 56.100 0.023 0.000 0.975 309 R CB -0.616 29.697 30.300 0.020 0.000 0.866 309 R HN 0.742 nan 8.270 nan 0.000 0.446 310 K N 0.740 121.147 120.400 0.012 0.000 2.002 310 K HA -0.084 4.237 4.320 0.003 0.000 0.209 310 K C 2.056 178.659 176.600 0.005 0.000 1.048 310 K CA 1.227 57.519 56.287 0.008 0.000 0.930 310 K CB -0.014 32.488 32.500 0.003 0.000 0.714 310 K HN -0.100 nan 8.250 nan 0.000 0.438 311 V N 1.841 121.757 119.914 0.003 0.000 2.287 311 V HA -0.270 3.852 4.120 0.003 0.000 0.248 311 V C 2.000 178.097 176.094 0.004 0.000 1.053 311 V CA 2.135 64.433 62.300 -0.002 0.000 1.027 311 V CB -0.501 31.323 31.823 0.001 0.000 0.646 311 V HN 0.420 nan 8.190 nan 0.000 0.447 312 E N -0.514 119.708 120.200 0.037 0.000 2.118 312 E HA -0.257 4.095 4.350 0.003 0.000 0.195 312 E C 2.078 178.703 176.600 0.041 0.000 0.992 312 E CA 1.376 57.827 56.400 0.084 0.000 0.804 312 E CB -0.201 29.591 29.700 0.154 0.000 0.741 312 E HN 0.590 nan 8.360 nan 0.000 0.458 313 D N 0.024 120.438 120.400 0.023 0.000 2.117 313 D HA -0.135 4.506 4.640 0.003 0.000 0.197 313 D C 1.953 178.197 176.300 -0.093 0.000 0.987 313 D CA 1.238 55.233 54.000 -0.009 0.000 0.829 313 D CB 0.062 40.865 40.800 0.006 0.000 0.961 313 D HN 0.149 nan 8.370 nan 0.000 0.460 314 A N 0.748 123.515 122.820 -0.089 0.000 1.873 314 A HA -0.142 4.180 4.320 0.003 0.000 0.215 314 A C 2.457 179.905 177.584 -0.227 0.000 1.186 314 A CA 1.909 53.866 52.037 -0.133 0.000 0.616 314 A CB -0.940 18.030 19.000 -0.051 0.000 0.823 314 A HN 0.241 nan 8.150 nan 0.000 0.442 315 V N -1.068 118.734 119.914 -0.187 0.000 2.427 315 V HA -0.050 4.071 4.120 0.003 0.000 0.248 315 V C 2.469 178.362 176.094 -0.335 0.000 1.051 315 V CA 2.083 64.257 62.300 -0.210 0.000 1.048 315 V CB -1.072 30.708 31.823 -0.071 0.000 0.666 315 V HN 0.585 nan 8.190 nan 0.000 0.456 316 A N 0.674 123.237 122.820 -0.428 0.000 1.873 316 A HA -0.256 4.066 4.320 0.003 0.000 0.218 316 A C 2.309 179.726 177.584 -0.278 0.000 1.193 316 A CA 2.493 54.242 52.037 -0.479 0.000 0.629 316 A CB -0.730 18.163 19.000 -0.179 0.000 0.826 316 A HN 0.645 nan 8.150 nan 0.000 0.447 317 K N -0.522 119.703 120.400 -0.292 0.000 2.057 317 K HA -0.042 4.280 4.320 0.003 0.000 0.207 317 K C 2.363 178.776 176.600 -0.312 0.000 1.049 317 K CA 1.060 57.130 56.287 -0.362 0.000 0.931 317 K CB -0.383 31.687 32.500 -0.716 0.000 0.714 317 K HN 0.446 nan 8.250 nan 0.000 0.440 318 A N 1.720 124.343 122.820 -0.327 0.000 1.917 318 A HA -0.194 4.128 4.320 0.003 0.000 0.219 318 A C 2.148 179.757 177.584 0.042 0.000 1.182 318 A CA 1.497 53.405 52.037 -0.216 0.000 0.633 318 A CB -0.839 17.822 19.000 -0.567 0.000 0.819 318 A HN 0.194 nan 8.150 nan 0.000 0.448 319 L N -1.484 119.794 121.223 0.091 0.000 2.127 319 L HA -0.203 4.139 4.340 0.003 0.000 0.211 319 L C 2.452 179.355 176.870 0.055 0.000 1.089 319 L CA 0.781 55.693 54.840 0.120 0.000 0.757 319 L CB -0.412 41.633 42.059 -0.023 0.000 0.899 319 L HN 0.323 nan 8.230 nan 0.000 0.434 320 L N -0.530 120.696 121.223 0.006 0.000 2.102 320 L HA -0.119 4.223 4.340 0.003 0.000 0.202 320 L C 2.679 179.564 176.870 0.025 0.000 1.076 320 L CA 1.622 56.469 54.840 0.011 0.000 0.761 320 L CB -0.627 41.425 42.059 -0.011 0.000 0.921 320 L HN 0.365 nan 8.230 nan 0.000 0.444 321 E N -1.120 119.093 120.200 0.021 0.000 2.122 321 E HA -0.089 4.263 4.350 0.003 0.000 0.190 321 E C 0.370 177.006 176.600 0.060 0.000 0.977 321 E CA 1.367 57.793 56.400 0.044 0.000 0.820 321 E CB -0.222 29.516 29.700 0.063 0.000 0.770 321 E HN 0.413 nan 8.360 nan 0.000 0.462 322 T N 0.478 115.083 114.554 0.085 0.000 3.542 322 T HA 0.339 4.691 4.350 0.003 0.000 0.276 322 T C -2.770 172.038 174.700 0.181 0.000 1.412 322 T CA -1.960 60.208 62.100 0.113 0.000 1.664 322 T CB 1.063 69.996 68.868 0.109 0.000 0.863 322 T HN -0.085 nan 8.240 nan 0.000 0.661 323 P HA 0.272 nan 4.420 nan 0.000 0.268 323 P C -2.597 174.726 177.300 0.037 0.000 1.204 323 P CA -1.051 62.097 63.100 0.080 0.000 0.768 323 P CB 0.275 31.999 31.700 0.040 0.000 0.842 324 P HA 0.182 nan 4.420 nan 0.000 0.274 324 P C -1.982 175.282 177.300 -0.060 0.000 1.256 324 P CA -1.865 61.179 63.100 -0.093 0.000 0.795 324 P CB -0.682 30.861 31.700 -0.262 0.000 1.038 325 P HA -0.230 nan 4.420 nan 0.000 0.214 325 P C 1.126 178.402 177.300 -0.040 0.000 1.163 325 P CA 1.807 64.887 63.100 -0.034 0.000 0.889 325 P CB -0.497 31.184 31.700 -0.032 0.000 0.790 326 D N -0.565 119.799 120.400 -0.060 0.000 2.280 326 D HA -0.182 4.460 4.640 0.003 0.000 0.206 326 D C 1.186 177.464 176.300 -0.037 0.000 0.988 326 D CA 1.130 55.099 54.000 -0.051 0.000 0.886 326 D CB -0.893 39.867 40.800 -0.065 0.000 0.914 326 D HN 0.213 nan 8.370 nan 0.000 0.473 327 L N 0.059 121.259 121.223 -0.039 0.000 2.928 327 L HA 0.361 4.703 4.340 0.003 0.000 0.246 327 L C 0.791 177.658 176.870 -0.005 0.000 1.239 327 L CA 0.273 55.103 54.840 -0.017 0.000 1.035 327 L CB 0.394 42.442 42.059 -0.019 0.000 1.360 327 L HN 0.238 nan 8.230 nan 0.000 0.529 328 G N -0.297 108.499 108.800 -0.008 0.000 2.460 328 G HA2 0.109 4.071 3.960 0.003 0.000 0.259 328 G HA3 0.109 4.071 3.960 0.003 0.000 0.259 328 G C 0.213 175.114 174.900 0.003 0.000 0.959 328 G CA 0.066 45.166 45.100 -0.001 0.000 1.330 328 G HN 0.756 nan 8.290 nan 0.000 0.451 329 G N -0.749 108.052 108.800 0.001 0.000 2.490 329 G HA2 0.825 4.787 3.960 0.003 0.000 0.297 329 G HA3 0.825 4.787 3.960 0.003 0.000 0.297 329 G C 0.396 175.301 174.900 0.008 0.000 1.368 329 G CA 0.457 45.563 45.100 0.009 0.000 0.795 329 G HN 1.425 nan 8.290 nan 0.000 0.483 330 S N -1.046 114.666 115.700 0.019 0.000 2.632 330 S HA 0.531 5.003 4.470 0.003 0.000 0.237 330 S C 1.035 175.652 174.600 0.028 0.000 1.037 330 S CA 0.698 58.908 58.200 0.018 0.000 1.009 330 S CB 0.805 64.016 63.200 0.018 0.000 0.974 330 S HN 1.674 nan 8.310 nan 0.000 0.544 331 A N 2.162 125.010 122.820 0.047 0.000 2.522 331 A HA 0.582 4.903 4.320 0.003 0.000 0.256 331 A C 0.930 178.553 177.584 0.065 0.000 1.086 331 A CA 0.256 52.340 52.037 0.078 0.000 0.763 331 A CB -0.459 18.628 19.000 0.144 0.000 1.024 331 A HN 0.478 nan 8.150 nan 0.000 0.502 332 G N 1.633 110.469 108.800 0.061 0.000 2.563 332 G HA2 0.390 4.352 3.960 0.003 0.000 0.283 332 G HA3 0.390 4.352 3.960 0.003 0.000 0.283 332 G C 1.001 175.951 174.900 0.083 0.000 1.309 332 G CA 0.399 45.526 45.100 0.044 0.000 1.022 332 G HN 0.664 nan 8.290 nan 0.000 0.501 333 T N -0.064 114.527 114.554 0.062 0.000 2.570 333 T HA -0.233 4.118 4.350 0.003 0.000 0.266 333 T C 2.130 176.910 174.700 0.133 0.000 1.071 333 T CA 2.057 64.213 62.100 0.093 0.000 1.172 333 T CB -0.347 68.556 68.868 0.058 0.000 0.864 333 T HN 0.583 nan 8.240 nan 0.000 0.421 334 E N 1.448 121.699 120.200 0.086 0.000 2.085 334 E HA -0.082 4.269 4.350 0.003 0.000 0.194 334 E C 2.257 178.899 176.600 0.071 0.000 0.994 334 E CA 1.447 57.889 56.400 0.069 0.000 0.801 334 E CB -0.739 28.988 29.700 0.044 0.000 0.743 334 E HN 0.465 nan 8.360 nan 0.000 0.453 335 A N 0.046 122.915 122.820 0.082 0.000 1.865 335 A HA -0.188 4.134 4.320 0.003 0.000 0.217 335 A C 2.272 179.912 177.584 0.094 0.000 1.191 335 A CA 1.687 53.769 52.037 0.076 0.000 0.623 335 A CB -1.152 17.896 19.000 0.079 0.000 0.826 335 A HN 0.492 nan 8.150 nan 0.000 0.444 336 F N 1.386 121.339 119.950 0.004 0.000 2.134 336 F HA -0.162 4.367 4.527 0.003 0.000 0.299 336 F C 2.474 178.277 175.800 0.005 0.000 1.097 336 F CA 2.342 60.343 58.000 0.002 0.000 1.264 336 F CB -0.678 38.320 39.000 -0.004 0.000 1.001 336 F HN 0.219 nan 8.300 nan 0.000 0.479 337 T N 0.801 115.349 114.554 -0.011 0.000 2.708 337 T HA -0.196 4.155 4.350 0.003 0.000 0.266 337 T C 2.252 176.868 174.700 -0.139 0.000 1.037 337 T CA 1.519 63.563 62.100 -0.093 0.000 1.146 337 T CB -0.996 67.889 68.868 0.029 0.000 0.865 337 T HN 0.391 nan 8.240 nan 0.000 0.435 338 A N 1.242 124.018 122.820 -0.073 0.000 1.903 338 A HA -0.213 4.108 4.320 0.003 0.000 0.219 338 A C 2.567 180.094 177.584 -0.096 0.000 1.191 338 A CA 2.641 54.640 52.037 -0.063 0.000 0.638 338 A CB -1.443 17.539 19.000 -0.031 0.000 0.823 338 A HN 0.549 nan 8.150 nan 0.000 0.451 339 T N -1.669 112.806 114.554 -0.131 0.000 2.915 339 T HA -0.062 4.290 4.350 0.003 0.000 0.269 339 T C 1.693 176.345 174.700 -0.080 0.000 1.071 339 T CA 1.660 63.699 62.100 -0.102 0.000 1.132 339 T CB -0.450 68.383 68.868 -0.059 0.000 0.878 339 T HN 0.100 nan 8.240 nan 0.000 0.479 340 V N 1.439 121.202 119.914 -0.252 0.000 2.307 340 V HA -0.040 4.081 4.120 0.003 0.000 0.245 340 V C 2.763 178.809 176.094 -0.080 0.000 1.045 340 V CA 1.632 63.801 62.300 -0.219 0.000 1.024 340 V CB -0.648 30.966 31.823 -0.347 0.000 0.651 340 V HN 0.481 nan 8.190 nan 0.000 0.449 341 L N -0.362 120.807 121.223 -0.090 0.000 2.042 341 L HA -0.237 4.105 4.340 0.003 0.000 0.210 341 L C 2.745 179.581 176.870 -0.058 0.000 1.076 341 L CA 1.980 56.784 54.840 -0.060 0.000 0.749 341 L CB -0.618 41.406 42.059 -0.057 0.000 0.893 341 L HN 0.290 nan 8.230 nan 0.000 0.432 342 R N -0.596 119.854 120.500 -0.083 0.000 2.083 342 R HA -0.183 4.158 4.340 0.003 0.000 0.237 342 R C 2.179 178.364 176.300 -0.192 0.000 1.137 342 R CA 1.529 57.536 56.100 -0.154 0.000 0.951 342 R CB -0.196 29.977 30.300 -0.212 0.000 0.851 342 R HN 0.477 nan 8.270 nan 0.000 0.434 343 H N -0.561 118.459 119.070 -0.083 0.000 2.547 343 H HA -0.040 4.516 4.556 -0.000 0.000 0.266 343 H C 1.452 176.745 175.328 -0.059 0.000 0.988 343 H CA 0.296 56.303 56.048 -0.068 0.000 1.147 343 H CB 0.503 30.218 29.762 -0.077 0.000 1.365 343 H HN 0.178 nan 8.280 nan 0.000 0.589 344 L N 0.873 122.111 121.223 0.024 0.000 2.062 344 L HA 0.189 4.530 4.340 0.003 0.000 0.202 344 L C 1.524 178.386 176.870 -0.012 0.000 1.079 344 L CA 1.018 55.859 54.840 0.000 0.000 0.755 344 L CB -0.863 41.186 42.059 -0.017 0.000 0.913 344 L HN 0.081 nan 8.230 nan 0.000 0.445 345 A N 0.000 122.803 122.820 -0.028 0.000 2.254 345 A HA 0.000 4.322 4.320 0.003 0.000 0.244 345 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 345 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486