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 3fpp_1_B DATA FIRST_RESID 42 DATA SEQUENCE RPGDLQQSVL ATGKLDALRK VDVGAQVSGQ LKTLSVAIGD KVKKDQLLGV DATA SEQUENCE IDPEQAENQI KEVEATLMEL RAQRQQAEAE LKLARVTYSR QQRLAQTQAV DATA SEQUENCE SQQDLDNAAT EMAVKQAQIG TIDAQIKRNQ ASLDTAKTNL DYTRIVAPMA DATA SEQUENCE GEVTQITTLQ GQTVIAAQQA PNILTLADMS AMLVKAQVSE ADVIHLKPGQ DATA SEQUENCE KAWFTVLGDQ LTRYEGQIKD VLPTPEKVND AIFYYARFEV PNPNGLLRLD DATA SEQUENCE MTAQVHIQLT DVKNVLT 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.303 176.300 0.005 0.000 0.893 42 R CA 0.000 56.103 56.100 0.005 0.000 0.921 42 R CB 0.000 30.303 30.300 0.005 0.000 0.687 43 P HA 0.515 nan 4.420 nan 0.000 0.271 43 P C -0.342 176.962 177.300 0.006 0.000 1.218 43 P CA 0.062 63.166 63.100 0.005 0.000 0.780 43 P CB 1.156 32.859 31.700 0.005 0.000 0.901 44 G N 0.658 109.462 108.800 0.007 0.000 2.578 44 G HA2 0.590 4.550 3.960 -0.000 0.000 0.302 44 G HA3 0.590 4.550 3.960 -0.000 0.000 0.302 44 G C -2.144 172.761 174.900 0.009 0.000 1.243 44 G CA -0.673 44.431 45.100 0.008 0.000 0.843 44 G HN 0.642 nan 8.290 nan 0.000 0.486 45 D N -1.211 119.196 120.400 0.010 0.000 2.837 45 D HA 0.561 5.201 4.640 -0.000 0.000 0.220 45 D C -0.931 175.377 176.300 0.014 0.000 1.236 45 D CA -0.669 53.339 54.000 0.012 0.000 0.838 45 D CB 1.963 42.771 40.800 0.012 0.000 1.647 45 D HN 0.570 nan 8.370 nan 0.000 0.486 46 L N 1.432 122.664 121.223 0.016 0.000 2.333 46 L HA 0.761 5.101 4.340 -0.000 0.000 0.269 46 L C -1.479 175.401 176.870 0.018 0.000 1.010 46 L CA -0.198 54.651 54.840 0.015 0.000 0.818 46 L CB 1.449 43.517 42.059 0.014 0.000 1.306 46 L HN 0.927 nan 8.230 nan 0.000 0.430 47 Q N 3.627 123.436 119.800 0.016 0.000 2.776 47 Q HA 0.274 4.614 4.340 -0.000 0.000 0.248 47 Q C -2.364 173.646 176.000 0.015 0.000 0.990 47 Q CA -0.760 55.055 55.803 0.020 0.000 0.953 47 Q CB 1.308 30.067 28.738 0.034 0.000 1.801 47 Q HN 0.765 nan 8.270 nan 0.000 0.448 48 Q N 1.030 120.833 119.800 0.006 0.000 2.305 48 Q HA 0.795 5.135 4.340 -0.000 0.000 0.271 48 Q C -1.114 174.901 176.000 0.025 0.000 1.046 48 Q CA -0.725 55.077 55.803 -0.002 0.000 0.798 48 Q CB 2.227 30.929 28.738 -0.059 0.000 1.286 48 Q HN 0.588 nan 8.270 nan 0.000 0.435 49 S N 0.851 116.585 115.700 0.057 0.000 2.623 49 S HA 0.698 5.168 4.470 -0.000 0.000 0.278 49 S C -0.601 174.020 174.600 0.036 0.000 1.148 49 S CA -0.598 57.657 58.200 0.091 0.000 1.028 49 S CB 1.362 64.661 63.200 0.165 0.000 1.145 49 S HN 0.525 nan 8.310 nan 0.000 0.523 50 V N 1.475 121.400 119.914 0.019 0.000 2.854 50 V HA 0.181 4.301 4.120 -0.000 0.000 0.274 50 V C -1.141 174.899 176.094 -0.090 0.000 1.423 50 V CA -0.401 61.886 62.300 -0.022 0.000 0.925 50 V CB 0.955 32.773 31.823 -0.008 0.000 1.116 50 V HN 0.635 nan 8.190 nan 0.000 0.459 51 L N 3.836 124.978 121.223 -0.137 0.000 2.468 51 L HA 0.940 5.280 4.340 -0.000 0.000 0.254 51 L C 0.424 177.167 176.870 -0.211 0.000 1.171 51 L CA -0.259 54.400 54.840 -0.301 0.000 0.809 51 L CB 1.489 43.329 42.059 -0.365 0.000 1.155 51 L HN 0.800 nan 8.230 nan 0.000 0.473 52 A N -0.236 122.432 122.820 -0.254 0.000 2.547 52 A HA 0.377 4.697 4.320 -0.000 0.000 0.300 52 A C -0.503 176.961 177.584 -0.200 0.000 1.061 52 A CA -0.476 51.457 52.037 -0.173 0.000 0.808 52 A CB 0.995 19.929 19.000 -0.111 0.000 1.304 52 A HN 0.560 nan 8.150 nan 0.000 0.393 53 T N 2.893 117.331 114.554 -0.193 0.000 3.182 53 T HA 0.428 4.778 4.350 -0.000 0.000 0.274 53 T C 0.937 175.518 174.700 -0.198 0.000 0.997 53 T CA 1.131 63.113 62.100 -0.196 0.000 1.082 53 T CB -0.351 68.404 68.868 -0.189 0.000 1.005 53 T HN 1.035 nan 8.240 nan 0.000 0.688 54 G N 2.200 110.873 108.800 -0.213 0.000 2.547 54 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 54 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 54 G C -0.503 174.266 174.900 -0.218 0.000 1.211 54 G CA -0.622 44.361 45.100 -0.195 0.000 0.950 54 G HN 0.537 nan 8.290 nan 0.000 0.504 55 K N -0.953 119.339 120.400 -0.180 0.000 2.340 55 K HA 0.639 4.959 4.320 -0.000 0.000 0.244 55 K C -1.670 174.778 176.600 -0.252 0.000 0.973 55 K CA -0.821 55.350 56.287 -0.192 0.000 0.828 55 K CB 1.967 34.396 32.500 -0.118 0.000 1.226 55 K HN 0.277 nan 8.250 nan 0.000 0.437 56 L N 2.876 123.958 121.223 -0.235 0.000 2.346 56 L HA 0.541 4.881 4.340 -0.000 0.000 0.276 56 L C -1.381 175.402 176.870 -0.145 0.000 1.006 56 L CA 0.123 54.830 54.840 -0.221 0.000 0.817 56 L CB 1.568 43.474 42.059 -0.254 0.000 1.272 56 L HN 0.886 nan 8.230 nan 0.000 0.421 57 D N 3.688 124.020 120.400 -0.114 0.000 2.671 57 D HA 0.340 4.980 4.640 -0.000 0.000 0.273 57 D C -1.033 175.237 176.300 -0.051 0.000 1.264 57 D CA -0.433 53.517 54.000 -0.083 0.000 0.788 57 D CB 1.831 42.572 40.800 -0.099 0.000 1.324 57 D HN 0.834 nan 8.370 nan 0.000 0.424 58 A N 0.916 123.712 122.820 -0.039 0.000 2.600 58 A HA 0.058 4.378 4.320 -0.000 0.000 0.244 58 A C 1.455 179.031 177.584 -0.014 0.000 1.016 58 A CA 0.263 52.288 52.037 -0.021 0.000 0.778 58 A CB -0.177 18.811 19.000 -0.020 0.000 0.920 58 A HN 0.651 nan 8.150 nan 0.000 0.513 59 L N 2.491 123.716 121.223 0.002 0.000 2.083 59 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 59 L C 1.168 178.041 176.870 0.004 0.000 1.083 59 L CA 1.988 56.834 54.840 0.011 0.000 0.752 59 L CB -0.244 41.828 42.059 0.022 0.000 0.899 59 L HN 0.762 nan 8.230 nan 0.000 0.433 60 R N -0.076 120.425 120.500 0.001 0.000 2.533 60 R HA 0.453 4.793 4.340 -0.000 0.000 0.288 60 R C -1.309 174.989 176.300 -0.004 0.000 1.039 60 R CA -0.652 55.448 56.100 -0.000 0.000 0.909 60 R CB 1.137 31.440 30.300 0.005 0.000 1.195 60 R HN 0.167 nan 8.270 nan 0.000 0.438 61 K N 2.999 123.394 120.400 -0.008 0.000 2.502 61 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 61 K C -1.823 174.773 176.600 -0.007 0.000 0.938 61 K CA -0.711 55.570 56.287 -0.009 0.000 0.819 61 K CB 2.339 34.829 32.500 -0.017 0.000 1.333 61 K HN 0.301 nan 8.250 nan 0.000 0.434 62 V N 1.794 121.705 119.914 -0.005 0.000 3.048 62 V HA 0.292 4.412 4.120 -0.000 0.000 0.303 62 V C -1.608 174.485 176.094 -0.002 0.000 1.214 62 V CA -1.002 61.297 62.300 -0.002 0.000 0.984 62 V CB 2.311 34.135 31.823 0.002 0.000 1.054 62 V HN 0.848 nan 8.190 nan 0.000 0.430 63 D N 2.272 122.672 120.400 -0.001 0.000 2.349 63 D HA 0.474 5.114 4.640 -0.000 0.000 0.232 63 D C -0.616 175.686 176.300 0.003 0.000 1.071 63 D CA -0.064 53.935 54.000 -0.001 0.000 0.832 63 D CB 2.322 43.120 40.800 -0.003 0.000 1.086 63 D HN 0.343 nan 8.370 nan 0.000 0.504 64 V N 1.634 121.551 119.914 0.005 0.000 2.383 64 V HA 0.668 4.788 4.120 -0.000 0.000 0.275 64 V C 0.955 177.055 176.094 0.010 0.000 1.036 64 V CA -0.564 61.741 62.300 0.010 0.000 0.889 64 V CB 1.132 32.962 31.823 0.012 0.000 0.985 64 V HN 0.567 nan 8.190 nan 0.000 0.459 65 G N 2.795 111.601 108.800 0.011 0.000 3.135 65 G HA2 0.904 4.864 3.960 -0.000 0.000 0.159 65 G HA3 0.904 4.864 3.960 -0.000 0.000 0.159 65 G C -0.693 174.216 174.900 0.014 0.000 1.244 65 G CA -0.274 44.830 45.100 0.008 0.000 0.965 65 G HN 1.198 nan 8.290 nan 0.000 0.599 66 A N -1.700 121.123 122.820 0.004 0.000 2.572 66 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 66 A C -0.006 177.559 177.584 -0.031 0.000 1.072 66 A CA -0.413 51.628 52.037 0.007 0.000 0.691 66 A CB 1.546 20.554 19.000 0.014 0.000 1.291 66 A HN 0.481 nan 8.150 nan 0.000 0.404 67 Q N -0.061 119.698 119.800 -0.068 0.000 2.384 67 Q HA 0.180 4.520 4.340 -0.000 0.000 0.207 67 Q C 0.460 176.368 176.000 -0.152 0.000 0.904 67 Q CA 0.718 56.417 55.803 -0.173 0.000 0.933 67 Q CB 0.499 28.987 28.738 -0.417 0.000 1.077 67 Q HN 0.793 nan 8.270 nan 0.000 0.522 68 V N -2.786 117.084 119.914 -0.073 0.000 2.715 68 V HA 0.566 4.686 4.120 -0.000 0.000 0.310 68 V C 0.146 176.231 176.094 -0.015 0.000 1.054 68 V CA -0.788 61.490 62.300 -0.037 0.000 0.928 68 V CB 2.039 33.870 31.823 0.014 0.000 1.007 68 V HN -0.075 nan 8.190 nan 0.000 0.437 69 S N 1.973 117.664 115.700 -0.014 0.000 2.401 69 S HA 0.827 5.297 4.470 -0.000 0.000 0.249 69 S C 0.640 175.241 174.600 0.002 0.000 1.237 69 S CA 0.463 58.658 58.200 -0.008 0.000 1.000 69 S CB 0.178 63.372 63.200 -0.009 0.000 1.013 69 S HN 2.419 nan 8.310 nan 0.000 0.494 70 G N 0.228 109.029 108.800 0.002 0.000 2.756 70 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.678 70 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.678 70 G C -0.788 174.115 174.900 0.005 0.000 1.349 70 G CA -0.449 44.654 45.100 0.005 0.000 0.847 70 G HN 0.682 nan 8.290 nan 0.000 0.548 71 Q N -0.819 118.984 119.800 0.005 0.000 2.230 71 Q HA 0.528 4.868 4.340 -0.000 0.000 0.248 71 Q C 0.313 176.317 176.000 0.007 0.000 0.915 71 Q CA -0.880 54.926 55.803 0.005 0.000 0.900 71 Q CB 1.156 29.897 28.738 0.004 0.000 1.229 71 Q HN 0.725 nan 8.270 nan 0.000 0.439 72 L N 5.337 126.564 121.223 0.006 0.000 2.505 72 L HA 0.026 4.366 4.340 -0.000 0.000 0.279 72 L C 1.057 177.931 176.870 0.006 0.000 1.211 72 L CA -0.129 54.715 54.840 0.007 0.000 1.059 72 L CB 0.112 42.175 42.059 0.006 0.000 1.340 72 L HN 0.695 nan 8.230 nan 0.000 0.447 73 K N 1.008 121.413 120.400 0.007 0.000 2.057 73 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 73 K C 0.789 177.393 176.600 0.006 0.000 1.049 73 K CA 0.784 57.075 56.287 0.006 0.000 0.931 73 K CB 0.048 32.552 32.500 0.007 0.000 0.714 73 K HN 0.493 nan 8.250 nan 0.000 0.440 74 T N 0.068 114.626 114.554 0.006 0.000 2.952 74 T HA 0.454 4.804 4.350 -0.000 0.000 0.305 74 T C -1.964 172.739 174.700 0.006 0.000 1.064 74 T CA -0.756 61.348 62.100 0.006 0.000 1.008 74 T CB 0.929 69.800 68.868 0.005 0.000 1.078 74 T HN -0.041 nan 8.240 nan 0.000 0.459 75 L N 5.378 126.604 121.223 0.005 0.000 2.442 75 L HA 0.527 4.867 4.340 -0.000 0.000 0.261 75 L C 1.018 177.891 176.870 0.004 0.000 1.000 75 L CA -0.031 54.812 54.840 0.005 0.000 0.882 75 L CB 1.415 43.477 42.059 0.005 0.000 1.207 75 L HN 0.729 nan 8.230 nan 0.000 0.443 76 S N 2.509 118.212 115.700 0.005 0.000 2.607 76 S HA 0.143 4.613 4.470 -0.000 0.000 0.224 76 S C 0.499 175.102 174.600 0.004 0.000 0.969 76 S CA 0.334 58.536 58.200 0.004 0.000 0.927 76 S CB -0.724 62.478 63.200 0.004 0.000 0.772 76 S HN 0.602 nan 8.310 nan 0.000 0.533 77 V N -2.894 117.022 119.914 0.004 0.000 3.113 77 V HA 0.999 5.119 4.120 -0.000 0.000 0.316 77 V C -0.289 175.806 176.094 0.003 0.000 1.125 77 V CA -0.957 61.345 62.300 0.003 0.000 1.026 77 V CB 1.200 33.025 31.823 0.004 0.000 1.080 77 V HN 0.360 nan 8.190 nan 0.000 0.444 78 A N 1.756 124.577 122.820 0.003 0.000 2.350 78 A HA 0.765 5.085 4.320 -0.000 0.000 0.318 78 A C 0.492 178.077 177.584 0.002 0.000 1.132 78 A CA -0.692 51.346 52.037 0.002 0.000 0.811 78 A CB 1.094 20.095 19.000 0.002 0.000 1.313 78 A HN 1.732 nan 8.150 nan 0.000 0.454 79 I N -1.118 119.452 120.570 0.001 0.000 3.275 79 I HA 0.286 4.456 4.170 -0.000 0.000 0.341 79 I C 0.738 176.855 176.117 0.001 0.000 1.018 79 I CA 0.976 62.276 61.300 0.000 0.000 1.259 79 I CB -1.129 36.871 38.000 -0.001 0.000 0.998 79 I HN 0.675 nan 8.210 nan 0.000 0.645 80 G N 0.750 109.551 108.800 0.002 0.000 4.571 80 G HA2 0.014 3.974 3.960 -0.000 0.000 0.226 80 G HA3 0.014 3.974 3.960 -0.000 0.000 0.226 80 G C -0.834 174.069 174.900 0.004 0.000 1.529 80 G CA -0.642 44.459 45.100 0.003 0.000 1.161 80 G HN 0.360 nan 8.290 nan 0.000 0.572 81 D N 0.824 121.226 120.400 0.004 0.000 2.252 81 D HA 0.526 5.166 4.640 -0.000 0.000 0.245 81 D C -0.078 176.225 176.300 0.005 0.000 1.009 81 D CA -0.381 53.622 54.000 0.005 0.000 0.870 81 D CB 2.093 42.895 40.800 0.004 0.000 1.251 81 D HN -0.094 nan 8.370 nan 0.000 0.460 82 K N 0.297 120.700 120.400 0.006 0.000 2.185 82 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 82 K C -0.058 176.546 176.600 0.006 0.000 1.013 82 K CA -0.552 55.739 56.287 0.006 0.000 0.943 82 K CB 1.169 33.673 32.500 0.007 0.000 0.998 82 K HN 0.306 nan 8.250 nan 0.000 0.468 83 V N -1.821 118.096 119.914 0.006 0.000 3.155 83 V HA 0.616 4.736 4.120 -0.000 0.000 0.313 83 V C -0.546 175.551 176.094 0.005 0.000 1.162 83 V CA -1.111 61.192 62.300 0.005 0.000 1.048 83 V CB 1.915 33.742 31.823 0.005 0.000 1.092 83 V HN 0.575 nan 8.190 nan 0.000 0.447 84 K N 0.407 120.810 120.400 0.005 0.000 2.221 84 K HA 0.475 4.795 4.320 -0.000 0.000 0.243 84 K C -0.601 176.001 176.600 0.004 0.000 0.968 84 K CA -0.952 55.338 56.287 0.004 0.000 0.846 84 K CB 1.945 34.447 32.500 0.004 0.000 1.141 84 K HN 0.726 nan 8.250 nan 0.000 0.434 85 K N 1.268 121.671 120.400 0.004 0.000 2.469 85 K HA -0.123 4.197 4.320 -0.000 0.000 0.274 85 K C -0.573 176.028 176.600 0.003 0.000 0.983 85 K CA 0.899 57.188 56.287 0.004 0.000 0.974 85 K CB 0.260 32.763 32.500 0.004 0.000 0.913 85 K HN 0.610 nan 8.250 nan 0.000 0.493 86 D N 0.586 120.988 120.400 0.003 0.000 2.978 86 D HA -0.219 4.421 4.640 -0.000 0.000 0.205 86 D C -0.088 176.212 176.300 0.000 0.000 1.093 86 D CA 1.078 55.078 54.000 0.001 0.000 1.006 86 D CB -0.743 40.056 40.800 -0.002 0.000 1.116 86 D HN 0.673 nan 8.370 nan 0.000 0.419 87 Q N 0.181 119.982 119.800 0.002 0.000 2.386 87 Q HA 0.194 4.534 4.340 -0.000 0.000 0.282 87 Q C 0.052 176.054 176.000 0.003 0.000 1.050 87 Q CA -0.033 55.771 55.803 0.002 0.000 0.918 87 Q CB 0.520 29.259 28.738 0.003 0.000 1.266 87 Q HN 0.467 nan 8.270 nan 0.000 0.423 88 L N 5.081 126.305 121.223 0.002 0.000 2.313 88 L HA 0.109 4.449 4.340 -0.000 0.000 0.282 88 L C 0.087 176.960 176.870 0.005 0.000 1.092 88 L CA -0.074 54.768 54.840 0.004 0.000 0.831 88 L CB 0.457 42.517 42.059 0.002 0.000 1.159 88 L HN 0.834 nan 8.230 nan 0.000 0.442 89 L N 5.081 126.308 121.223 0.007 0.000 2.425 89 L HA 0.482 4.822 4.340 -0.000 0.000 0.215 89 L C 0.897 177.772 176.870 0.008 0.000 1.065 89 L CA 0.279 55.123 54.840 0.007 0.000 0.842 89 L CB -0.016 42.048 42.059 0.008 0.000 1.033 89 L HN 0.723 nan 8.230 nan 0.000 0.474 90 G N -0.777 108.029 108.800 0.010 0.000 2.601 90 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 90 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 90 G C -2.020 172.887 174.900 0.013 0.000 1.456 90 G CA -0.363 44.744 45.100 0.011 0.000 0.804 90 G HN -0.289 nan 8.290 nan 0.000 0.499 91 V N 0.982 120.904 119.914 0.013 0.000 2.656 91 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 91 V C -0.241 175.863 176.094 0.016 0.000 1.051 91 V CA -0.696 61.613 62.300 0.015 0.000 0.893 91 V CB 1.843 33.672 31.823 0.011 0.000 0.999 91 V HN 0.687 nan 8.190 nan 0.000 0.426 92 I N 2.079 122.662 120.570 0.021 0.000 2.460 92 I HA 0.298 4.468 4.170 -0.000 0.000 0.298 92 I C 0.151 176.280 176.117 0.019 0.000 0.989 92 I CA -0.571 60.741 61.300 0.020 0.000 1.173 92 I CB 1.680 39.695 38.000 0.025 0.000 1.338 92 I HN 0.668 nan 8.210 nan 0.000 0.456 93 D N 8.553 128.962 120.400 0.014 0.000 2.950 93 D HA -0.089 4.551 4.640 -0.000 0.000 0.265 93 D C -1.411 174.898 176.300 0.016 0.000 1.405 93 D CA -0.547 53.461 54.000 0.013 0.000 0.998 93 D CB 0.612 41.418 40.800 0.010 0.000 1.154 93 D HN 0.260 nan 8.370 nan 0.000 0.586 94 P HA -0.021 nan 4.420 nan 0.000 0.245 94 P C 1.078 178.387 177.300 0.014 0.000 1.203 94 P CA 0.124 63.234 63.100 0.018 0.000 0.792 94 P CB 0.394 32.104 31.700 0.017 0.000 0.997 95 E N 0.966 121.173 120.200 0.011 0.000 2.279 95 E HA -0.283 4.066 4.350 -0.000 0.000 0.205 95 E C 2.088 178.694 176.600 0.010 0.000 1.028 95 E CA 1.599 58.004 56.400 0.009 0.000 0.830 95 E CB -0.394 29.310 29.700 0.007 0.000 0.736 95 E HN 0.077 nan 8.360 nan 0.000 0.478 96 Q N -0.315 119.492 119.800 0.012 0.000 1.994 96 Q HA 0.113 4.453 4.340 -0.000 0.000 0.198 96 Q C 2.101 178.111 176.000 0.016 0.000 0.976 96 Q CA 2.047 57.857 55.803 0.013 0.000 0.828 96 Q CB -0.751 27.995 28.738 0.014 0.000 0.894 96 Q HN 0.356 nan 8.270 nan 0.000 0.432 97 A N 0.497 123.330 122.820 0.021 0.000 2.024 97 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 97 A C 1.796 179.390 177.584 0.017 0.000 1.164 97 A CA 1.732 53.784 52.037 0.024 0.000 0.643 97 A CB -0.576 18.445 19.000 0.034 0.000 0.806 97 A HN 0.541 nan 8.150 nan 0.000 0.451 98 E N -0.159 120.049 120.200 0.013 0.000 2.106 98 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 98 E C 1.455 178.060 176.600 0.008 0.000 0.984 98 E CA 1.133 57.539 56.400 0.009 0.000 0.806 98 E CB -0.219 29.486 29.700 0.007 0.000 0.750 98 E HN 0.582 nan 8.360 nan 0.000 0.458 99 N N 0.676 119.382 118.700 0.009 0.000 2.331 99 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 99 N C 1.593 177.108 175.510 0.009 0.000 1.019 99 N CA 0.758 53.812 53.050 0.008 0.000 0.881 99 N CB 0.007 38.498 38.487 0.007 0.000 0.972 99 N HN 0.086 nan 8.380 nan 0.000 0.435 100 Q N 0.411 120.218 119.800 0.011 0.000 2.083 100 Q HA 0.166 4.506 4.340 -0.000 0.000 0.198 100 Q C 2.005 178.011 176.000 0.010 0.000 0.969 100 Q CA 0.618 56.428 55.803 0.012 0.000 0.838 100 Q CB -0.140 28.608 28.738 0.017 0.000 0.900 100 Q HN 0.368 nan 8.270 nan 0.000 0.436 101 I N 0.626 121.202 120.570 0.010 0.000 2.127 101 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 101 I C 1.878 177.998 176.117 0.005 0.000 1.075 101 I CA 1.445 62.750 61.300 0.007 0.000 1.334 101 I CB -0.321 37.682 38.000 0.005 0.000 1.040 101 I HN 0.210 nan 8.210 nan 0.000 0.405 102 K N 0.262 120.665 120.400 0.005 0.000 2.211 102 K HA -0.232 4.088 4.320 -0.000 0.000 0.204 102 K C 2.010 178.613 176.600 0.004 0.000 1.047 102 K CA 1.240 57.530 56.287 0.004 0.000 0.935 102 K CB -0.172 32.331 32.500 0.004 0.000 0.728 102 K HN 0.387 nan 8.250 nan 0.000 0.452 103 E N 0.721 120.924 120.200 0.005 0.000 2.216 103 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 103 E C 1.582 178.184 176.600 0.005 0.000 0.988 103 E CA 0.665 57.068 56.400 0.005 0.000 0.834 103 E CB 0.399 30.102 29.700 0.006 0.000 0.772 103 E HN 0.066 nan 8.360 nan 0.000 0.479 104 V N 0.927 120.844 119.914 0.005 0.000 2.685 104 V HA -0.083 4.037 4.120 -0.000 0.000 0.244 104 V C 1.967 178.063 176.094 0.004 0.000 1.054 104 V CA 1.067 63.370 62.300 0.005 0.000 1.076 104 V CB -0.241 31.585 31.823 0.006 0.000 0.725 104 V HN 0.159 nan 8.190 nan 0.000 0.467 105 E N 1.268 121.470 120.200 0.003 0.000 2.038 105 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 105 E C 2.399 179.000 176.600 0.002 0.000 1.000 105 E CA 1.455 57.856 56.400 0.002 0.000 0.803 105 E CB -0.402 29.299 29.700 0.002 0.000 0.750 105 E HN 0.542 nan 8.360 nan 0.000 0.448 106 A N 1.335 124.157 122.820 0.002 0.000 1.870 106 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 106 A C 2.478 180.063 177.584 0.002 0.000 1.224 106 A CA 2.659 54.697 52.037 0.002 0.000 0.650 106 A CB -1.455 17.547 19.000 0.002 0.000 0.836 106 A HN 0.257 nan 8.150 nan 0.000 0.454 107 T N -0.016 114.540 114.554 0.003 0.000 2.680 107 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 107 T C 1.731 176.432 174.700 0.002 0.000 1.033 107 T CA 1.783 63.884 62.100 0.002 0.000 1.152 107 T CB -0.427 68.443 68.868 0.003 0.000 0.859 107 T HN 0.224 nan 8.240 nan 0.000 0.452 108 L N 0.309 121.533 121.223 0.002 0.000 2.042 108 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 108 L C 2.434 179.305 176.870 0.001 0.000 1.076 108 L CA 1.651 56.492 54.840 0.002 0.000 0.749 108 L CB -0.820 41.240 42.059 0.001 0.000 0.893 108 L HN 0.329 nan 8.230 nan 0.000 0.432 109 M N -0.874 118.727 119.600 0.001 0.000 2.175 109 M HA -0.223 4.257 4.480 -0.000 0.000 0.264 109 M C 2.250 178.550 176.300 0.001 0.000 1.063 109 M CA 1.654 56.954 55.300 0.001 0.000 1.119 109 M CB -0.115 32.486 32.600 0.001 0.000 1.377 109 M HN 0.366 nan 8.290 nan 0.000 0.415 110 E N 0.397 120.597 120.200 0.001 0.000 2.118 110 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 110 E C 1.723 178.323 176.600 0.001 0.000 0.992 110 E CA 1.354 57.755 56.400 0.001 0.000 0.804 110 E CB -0.237 29.464 29.700 0.002 0.000 0.741 110 E HN 0.627 nan 8.360 nan 0.000 0.458 111 L N 0.030 121.254 121.223 0.001 0.000 2.341 111 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 111 L C 2.747 179.618 176.870 0.001 0.000 1.115 111 L CA 0.002 54.843 54.840 0.001 0.000 0.820 111 L CB -0.158 41.902 42.059 0.001 0.000 0.944 111 L HN 0.059 nan 8.230 nan 0.000 0.452 112 R N 0.409 120.910 120.500 0.001 0.000 2.092 112 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 112 R C 2.064 178.364 176.300 0.001 0.000 1.119 112 R CA 1.581 57.682 56.100 0.001 0.000 0.970 112 R CB -0.215 30.085 30.300 0.001 0.000 0.864 112 R HN 0.340 nan 8.270 nan 0.000 0.440 113 A N -0.112 122.709 122.820 0.001 0.000 1.911 113 A HA -0.075 4.245 4.320 -0.000 0.000 0.212 113 A C 1.954 179.539 177.584 0.001 0.000 1.189 113 A CA 0.627 52.665 52.037 0.001 0.000 0.639 113 A CB -0.371 18.630 19.000 0.001 0.000 0.839 113 A HN 0.344 nan 8.150 nan 0.000 0.449 114 Q N 0.108 119.909 119.800 0.001 0.000 2.522 114 Q HA -0.215 4.125 4.340 -0.000 0.000 0.216 114 Q C 1.962 177.963 176.000 0.001 0.000 0.986 114 Q CA 1.670 57.474 55.803 0.001 0.000 0.901 114 Q CB -0.113 28.625 28.738 0.001 0.000 0.954 114 Q HN 0.765 nan 8.270 nan 0.000 0.502 115 R N -1.185 119.315 120.500 0.001 0.000 2.146 115 R HA -0.006 4.334 4.340 -0.000 0.000 0.206 115 R C 1.959 178.260 176.300 0.001 0.000 1.049 115 R CA 0.694 56.795 56.100 0.001 0.000 1.029 115 R CB -0.326 29.974 30.300 0.001 0.000 0.949 115 R HN 0.187 nan 8.270 nan 0.000 0.471 116 Q N 0.867 120.668 119.800 0.002 0.000 2.248 116 Q HA -0.261 4.079 4.340 -0.000 0.000 0.208 116 Q C 2.150 178.151 176.000 0.002 0.000 0.984 116 Q CA 2.140 57.944 55.803 0.002 0.000 0.875 116 Q CB 0.056 28.795 28.738 0.002 0.000 0.910 116 Q HN 0.568 nan 8.270 nan 0.000 0.433 117 Q N -0.810 118.992 119.800 0.002 0.000 2.020 117 Q HA -0.110 4.230 4.340 -0.000 0.000 0.198 117 Q C 1.729 177.730 176.000 0.003 0.000 0.974 117 Q CA 1.252 57.056 55.803 0.002 0.000 0.829 117 Q CB -0.197 28.542 28.738 0.002 0.000 0.894 117 Q HN 0.413 nan 8.270 nan 0.000 0.433 118 A N 0.178 122.999 122.820 0.002 0.000 2.216 118 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 118 A C 1.591 179.176 177.584 0.002 0.000 1.160 118 A CA 1.314 53.352 52.037 0.001 0.000 0.725 118 A CB -0.294 18.706 19.000 0.000 0.000 0.784 118 A HN 0.516 nan 8.150 nan 0.000 0.472 119 E N -0.579 119.623 120.200 0.003 0.000 2.385 119 E HA 0.240 4.590 4.350 -0.000 0.000 0.194 119 E C 1.654 178.257 176.600 0.006 0.000 1.013 119 E CA 0.852 57.254 56.400 0.004 0.000 0.866 119 E CB -0.091 29.611 29.700 0.003 0.000 0.832 119 E HN 0.466 nan 8.360 nan 0.000 0.500 120 A N 0.158 122.981 122.820 0.006 0.000 2.044 120 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 120 A C 1.747 179.336 177.584 0.008 0.000 1.169 120 A CA 0.439 52.480 52.037 0.007 0.000 0.724 120 A CB -0.080 18.924 19.000 0.006 0.000 0.840 120 A HN 0.198 nan 8.150 nan 0.000 0.463 121 E N -0.282 119.922 120.200 0.007 0.000 2.107 121 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 121 E C 1.850 178.456 176.600 0.010 0.000 0.982 121 E CA 1.000 57.405 56.400 0.008 0.000 0.809 121 E CB -0.237 29.466 29.700 0.005 0.000 0.756 121 E HN 0.522 nan 8.360 nan 0.000 0.459 122 L N 1.404 122.631 121.223 0.008 0.000 2.189 122 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 122 L C 1.722 178.602 176.870 0.016 0.000 1.097 122 L CA 1.640 56.485 54.840 0.008 0.000 0.764 122 L CB 0.052 42.114 42.059 0.006 0.000 0.900 122 L HN -0.112 nan 8.230 nan 0.000 0.436 123 K N -0.962 119.449 120.400 0.018 0.000 2.323 123 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 123 K C 1.896 178.513 176.600 0.028 0.000 1.043 123 K CA 0.729 57.029 56.287 0.023 0.000 0.997 123 K CB -0.317 32.193 32.500 0.018 0.000 0.807 123 K HN 0.291 nan 8.250 nan 0.000 0.497 124 L N 1.231 122.469 121.223 0.024 0.000 2.023 124 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 124 L C 2.041 178.934 176.870 0.038 0.000 1.073 124 L CA 1.751 56.606 54.840 0.026 0.000 0.745 124 L CB -0.757 41.314 42.059 0.019 0.000 0.900 124 L HN 0.097 nan 8.230 nan 0.000 0.435 125 A N -0.945 121.897 122.820 0.037 0.000 2.121 125 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 125 A C 2.416 180.052 177.584 0.086 0.000 1.154 125 A CA 1.313 53.379 52.037 0.049 0.000 0.679 125 A CB -0.518 18.495 19.000 0.023 0.000 0.795 125 A HN 0.481 nan 8.150 nan 0.000 0.458 126 R N -1.054 119.495 120.500 0.081 0.000 2.048 126 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 126 R C 2.043 178.432 176.300 0.147 0.000 1.163 126 R CA 1.289 57.464 56.100 0.125 0.000 0.956 126 R CB -0.418 29.929 30.300 0.079 0.000 0.849 126 R HN 0.256 nan 8.270 nan 0.000 0.435 127 V N 0.543 120.505 119.914 0.080 0.000 2.282 127 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 127 V C 2.183 178.300 176.094 0.038 0.000 1.057 127 V CA 2.316 64.644 62.300 0.046 0.000 1.032 127 V CB -0.431 31.408 31.823 0.027 0.000 0.645 127 V HN 0.519 nan 8.190 nan 0.000 0.447 128 T N -1.140 113.448 114.554 0.056 0.000 2.708 128 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 128 T C 1.626 176.367 174.700 0.068 0.000 1.037 128 T CA 2.083 64.212 62.100 0.048 0.000 1.146 128 T CB -0.361 68.539 68.868 0.054 0.000 0.865 128 T HN 0.625 nan 8.240 nan 0.000 0.435 129 Y N 2.912 123.212 120.300 0.000 0.000 1.977 129 Y HA -0.285 4.265 4.550 0.000 0.000 0.264 129 Y C 2.442 178.342 175.900 0.000 0.000 1.167 129 Y CA 1.784 59.884 58.100 0.000 0.000 1.102 129 Y CB -1.180 37.280 38.460 0.000 0.000 0.948 129 Y HN 0.226 nan 8.280 nan 0.000 0.489 130 S N 1.036 116.489 115.700 -0.412 0.000 2.492 130 S HA -0.406 4.064 4.470 -0.000 0.000 0.234 130 S C 2.003 176.431 174.600 -0.288 0.000 1.050 130 S CA 1.927 59.844 58.200 -0.471 0.000 1.203 130 S CB -1.051 62.044 63.200 -0.174 0.000 1.161 130 S HN 0.584 nan 8.310 nan 0.000 0.417 131 R N 0.930 121.348 120.500 -0.138 0.000 2.267 131 R HA -0.206 4.134 4.340 -0.000 0.000 0.259 131 R C 1.655 177.905 176.300 -0.084 0.000 1.192 131 R CA 1.530 57.578 56.100 -0.087 0.000 1.013 131 R CB -0.180 30.095 30.300 -0.043 0.000 0.877 131 R HN 0.383 nan 8.270 nan 0.000 0.474 132 Q N -0.752 118.987 119.800 -0.101 0.000 2.384 132 Q HA -0.033 4.307 4.340 -0.000 0.000 0.207 132 Q C 1.356 177.301 176.000 -0.091 0.000 0.904 132 Q CA 0.617 56.382 55.803 -0.063 0.000 0.933 132 Q CB 0.495 29.229 28.738 -0.007 0.000 1.077 132 Q HN 0.539 nan 8.270 nan 0.000 0.522 133 Q N 0.196 119.879 119.800 -0.195 0.000 2.212 133 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 133 Q C 1.827 177.754 176.000 -0.122 0.000 0.950 133 Q CA 0.661 56.347 55.803 -0.194 0.000 0.863 133 Q CB 0.333 28.828 28.738 -0.405 0.000 0.944 133 Q HN 0.032 nan 8.270 nan 0.000 0.465 134 R N 0.480 120.907 120.500 -0.121 0.000 2.061 134 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 134 R C 2.181 178.450 176.300 -0.052 0.000 1.140 134 R CA 1.263 57.316 56.100 -0.078 0.000 0.940 134 R CB -0.693 29.563 30.300 -0.073 0.000 0.839 134 R HN 0.331 nan 8.270 nan 0.000 0.429 135 L N 0.060 121.255 121.223 -0.047 0.000 2.187 135 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 135 L C 2.008 178.864 176.870 -0.025 0.000 1.100 135 L CA 1.396 56.218 54.840 -0.030 0.000 0.765 135 L CB -0.358 41.685 42.059 -0.026 0.000 0.904 135 L HN 0.408 nan 8.230 nan 0.000 0.437 136 A N -0.854 121.948 122.820 -0.030 0.000 1.972 136 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 136 A C 2.054 179.630 177.584 -0.015 0.000 1.169 136 A CA 1.427 53.453 52.037 -0.019 0.000 0.635 136 A CB -0.370 18.619 19.000 -0.019 0.000 0.810 136 A HN 0.580 nan 8.150 nan 0.000 0.446 137 Q N -1.077 118.710 119.800 -0.021 0.000 2.364 137 Q HA -0.069 4.271 4.340 -0.000 0.000 0.207 137 Q C 1.339 177.332 176.000 -0.012 0.000 0.970 137 Q CA 1.509 57.302 55.803 -0.015 0.000 0.888 137 Q CB -0.096 28.630 28.738 -0.020 0.000 0.951 137 Q HN 0.617 nan 8.270 nan 0.000 0.469 138 T N -0.219 114.327 114.554 -0.013 0.000 3.044 138 T HA 0.048 4.398 4.350 -0.000 0.000 0.250 138 T C -0.440 174.256 174.700 -0.007 0.000 1.081 138 T CA 0.026 62.120 62.100 -0.009 0.000 1.040 138 T CB 0.326 69.188 68.868 -0.011 0.000 0.962 138 T HN 0.252 nan 8.240 nan 0.000 0.506 139 Q N -0.121 119.675 119.800 -0.006 0.000 2.232 139 Q HA -0.058 4.282 4.340 -0.000 0.000 0.281 139 Q C -0.649 175.350 176.000 -0.002 0.000 1.215 139 Q CA 0.017 55.818 55.803 -0.003 0.000 0.593 139 Q CB -1.570 27.167 28.738 -0.001 0.000 0.961 139 Q HN 0.521 nan 8.270 nan 0.000 0.341 140 A N 0.605 123.423 122.820 -0.003 0.000 2.301 140 A HA 0.670 4.990 4.320 -0.000 0.000 0.298 140 A C 1.158 178.744 177.584 0.003 0.000 1.185 140 A CA 0.140 52.176 52.037 -0.002 0.000 0.830 140 A CB 0.692 19.688 19.000 -0.006 0.000 1.112 140 A HN 1.528 nan 8.150 nan 0.000 0.508 141 V N 1.197 121.113 119.914 0.004 0.000 5.342 141 V HA -0.199 3.921 4.120 -0.000 0.000 0.236 141 V C 0.530 176.630 176.094 0.010 0.000 0.696 141 V CA 1.522 63.826 62.300 0.007 0.000 0.609 141 V CB -2.989 28.839 31.823 0.009 0.000 0.315 141 V HN 2.918 nan 8.190 nan 0.000 0.632 142 S N 0.092 115.797 115.700 0.008 0.000 3.426 142 S HA -0.335 4.135 4.470 -0.000 0.000 0.630 142 S C 0.862 175.470 174.600 0.014 0.000 2.670 142 S CA 1.900 60.106 58.200 0.010 0.000 3.374 142 S CB -0.971 62.235 63.200 0.010 0.000 0.296 142 S HN 1.054 nan 8.310 nan 0.000 1.445 143 Q N -0.828 118.981 119.800 0.016 0.000 2.369 143 Q HA 0.169 4.509 4.340 -0.000 0.000 0.254 143 Q C 2.074 178.089 176.000 0.024 0.000 0.858 143 Q CA -0.081 55.735 55.803 0.022 0.000 0.961 143 Q CB -0.181 28.569 28.738 0.019 0.000 1.119 143 Q HN 0.535 nan 8.270 nan 0.000 0.538 144 Q N 1.685 121.495 119.800 0.018 0.000 1.998 144 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 144 Q C 1.451 177.463 176.000 0.021 0.000 1.002 144 Q CA 1.786 57.599 55.803 0.016 0.000 0.858 144 Q CB -0.258 28.488 28.738 0.012 0.000 0.932 144 Q HN 0.398 nan 8.270 nan 0.000 0.416 145 D N 0.013 120.426 120.400 0.022 0.000 2.182 145 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 145 D C 2.148 178.473 176.300 0.042 0.000 0.986 145 D CA 0.566 54.582 54.000 0.027 0.000 0.847 145 D CB -0.112 40.701 40.800 0.022 0.000 0.942 145 D HN 0.239 nan 8.370 nan 0.000 0.467 146 L N 1.022 122.273 121.223 0.047 0.000 2.017 146 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 146 L C 2.112 179.036 176.870 0.089 0.000 1.073 146 L CA 1.125 56.012 54.840 0.078 0.000 0.745 146 L CB -0.282 41.819 42.059 0.070 0.000 0.894 146 L HN -0.043 nan 8.230 nan 0.000 0.432 147 D N -0.081 120.351 120.400 0.054 0.000 2.077 147 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 147 D C 1.749 178.060 176.300 0.019 0.000 0.989 147 D CA 1.472 55.490 54.000 0.031 0.000 0.831 147 D CB -0.623 40.188 40.800 0.018 0.000 0.979 147 D HN 0.315 nan 8.370 nan 0.000 0.449 148 N N 0.522 119.233 118.700 0.019 0.000 2.122 148 N HA -0.253 4.487 4.740 -0.000 0.000 0.199 148 N C 1.685 177.203 175.510 0.015 0.000 1.007 148 N CA 2.022 55.080 53.050 0.013 0.000 0.892 148 N CB -0.048 38.449 38.487 0.016 0.000 1.050 148 N HN 0.152 nan 8.380 nan 0.000 0.468 149 A N -0.171 122.671 122.820 0.035 0.000 2.021 149 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 149 A C 2.145 179.751 177.584 0.037 0.000 1.163 149 A CA 1.186 53.252 52.037 0.049 0.000 0.676 149 A CB -0.409 18.639 19.000 0.080 0.000 0.818 149 A HN 0.391 nan 8.150 nan 0.000 0.453 150 A N -0.023 122.810 122.820 0.022 0.000 1.929 150 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 150 A C 2.225 179.706 177.584 -0.173 0.000 1.176 150 A CA 2.048 53.996 52.037 -0.148 0.000 0.628 150 A CB -1.090 17.837 19.000 -0.121 0.000 0.816 150 A HN 0.633 nan 8.150 nan 0.000 0.444 151 T N -1.977 112.527 114.554 -0.083 0.000 3.148 151 T HA 0.058 4.408 4.350 -0.000 0.000 0.253 151 T C 1.334 176.002 174.700 -0.053 0.000 1.134 151 T CA 1.123 63.181 62.100 -0.070 0.000 1.051 151 T CB 0.129 68.972 68.868 -0.041 0.000 0.959 151 T HN 0.616 nan 8.240 nan 0.000 0.525 152 E N 1.135 121.309 120.200 -0.043 0.000 2.230 152 E HA 0.122 4.472 4.350 -0.000 0.000 0.192 152 E C 1.993 178.573 176.600 -0.034 0.000 0.987 152 E CA 0.343 56.728 56.400 -0.024 0.000 0.841 152 E CB -0.296 29.403 29.700 -0.002 0.000 0.783 152 E HN 0.529 nan 8.360 nan 0.000 0.481 153 M N -0.488 119.073 119.600 -0.064 0.000 2.562 153 M HA 0.155 4.635 4.480 -0.000 0.000 0.257 153 M C 1.635 177.887 176.300 -0.081 0.000 1.099 153 M CA 1.123 56.379 55.300 -0.073 0.000 1.099 153 M CB 0.181 32.700 32.600 -0.134 0.000 1.427 153 M HN 0.282 nan 8.290 nan 0.000 0.489 154 A N -0.649 122.120 122.820 -0.085 0.000 1.956 154 A HA 0.042 4.362 4.320 -0.000 0.000 0.212 154 A C 1.891 179.449 177.584 -0.043 0.000 1.188 154 A CA 0.630 52.625 52.037 -0.070 0.000 0.675 154 A CB -0.534 18.420 19.000 -0.076 0.000 0.845 154 A HN 0.314 nan 8.150 nan 0.000 0.455 155 V N 0.327 120.219 119.914 -0.036 0.000 2.270 155 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 155 V C 2.489 178.571 176.094 -0.019 0.000 1.043 155 V CA 2.312 64.597 62.300 -0.024 0.000 1.014 155 V CB -0.518 31.294 31.823 -0.018 0.000 0.645 155 V HN 0.387 nan 8.190 nan 0.000 0.447 156 K N -0.012 120.377 120.400 -0.019 0.000 2.211 156 K HA -0.220 4.100 4.320 -0.000 0.000 0.204 156 K C 2.072 178.664 176.600 -0.014 0.000 1.047 156 K CA 1.338 57.618 56.287 -0.013 0.000 0.935 156 K CB -0.449 32.046 32.500 -0.009 0.000 0.728 156 K HN 0.494 nan 8.250 nan 0.000 0.452 157 Q N -0.573 119.215 119.800 -0.021 0.000 2.172 157 Q HA 0.060 4.400 4.340 -0.000 0.000 0.200 157 Q C 1.631 177.621 176.000 -0.016 0.000 0.964 157 Q CA 1.474 57.265 55.803 -0.020 0.000 0.855 157 Q CB -0.068 28.652 28.738 -0.030 0.000 0.918 157 Q HN 0.279 nan 8.270 nan 0.000 0.444 158 A N -0.526 122.284 122.820 -0.017 0.000 2.021 158 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 158 A C 1.943 179.521 177.584 -0.010 0.000 1.163 158 A CA 1.031 53.060 52.037 -0.013 0.000 0.676 158 A CB -0.380 18.611 19.000 -0.014 0.000 0.818 158 A HN 0.377 nan 8.150 nan 0.000 0.453 159 Q N 0.406 120.200 119.800 -0.009 0.000 2.135 159 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 159 Q C 1.704 177.701 176.000 -0.005 0.000 0.981 159 Q CA 1.747 57.546 55.803 -0.006 0.000 0.856 159 Q CB -0.457 28.278 28.738 -0.005 0.000 0.902 159 Q HN 0.696 nan 8.270 nan 0.000 0.425 160 I N -0.756 119.811 120.570 -0.005 0.000 2.179 160 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 160 I C 2.060 178.175 176.117 -0.004 0.000 1.088 160 I CA 1.266 62.563 61.300 -0.004 0.000 1.357 160 I CB -0.707 37.290 38.000 -0.004 0.000 1.051 160 I HN 0.402 nan 8.210 nan 0.000 0.409 161 G N -0.111 108.686 108.800 -0.005 0.000 2.418 161 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 161 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 161 G C 1.598 176.496 174.900 -0.004 0.000 1.158 161 G CA 1.240 46.337 45.100 -0.004 0.000 0.771 161 G HN 0.260 nan 8.290 nan 0.000 0.545 162 T N 1.148 115.699 114.554 -0.004 0.000 2.822 162 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 162 T C 2.247 176.946 174.700 -0.002 0.000 1.064 162 T CA 0.983 63.081 62.100 -0.003 0.000 1.131 162 T CB -0.111 68.755 68.868 -0.004 0.000 0.858 162 T HN 0.286 nan 8.240 nan 0.000 0.483 163 I N 0.520 121.089 120.570 -0.002 0.000 2.364 163 I HA -0.057 4.113 4.170 -0.000 0.000 0.241 163 I C 2.253 178.369 176.117 -0.001 0.000 1.082 163 I CA 0.786 62.086 61.300 -0.001 0.000 1.401 163 I CB -0.353 37.647 38.000 -0.001 0.000 1.126 163 I HN 0.036 nan 8.210 nan 0.000 0.429 164 D N 1.594 121.993 120.400 -0.001 0.000 2.220 164 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 164 D C 2.094 178.393 176.300 -0.001 0.000 1.001 164 D CA 1.728 55.727 54.000 -0.001 0.000 0.875 164 D CB -0.140 40.659 40.800 -0.001 0.000 0.921 164 D HN 0.390 nan 8.370 nan 0.000 0.454 165 A N 0.141 122.960 122.820 -0.001 0.000 1.929 165 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 165 A C 2.161 179.745 177.584 -0.000 0.000 1.176 165 A CA 1.275 53.312 52.037 -0.001 0.000 0.628 165 A CB -0.464 18.536 19.000 -0.001 0.000 0.816 165 A HN 0.112 nan 8.150 nan 0.000 0.444 166 Q N 0.087 119.887 119.800 -0.000 0.000 2.030 166 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 166 Q C 1.871 177.871 176.000 0.001 0.000 0.986 166 Q CA 2.121 57.924 55.803 0.000 0.000 0.843 166 Q CB -0.391 28.347 28.738 0.000 0.000 0.904 166 Q HN 0.750 nan 8.270 nan 0.000 0.420 167 I N 0.314 120.884 120.570 0.001 0.000 2.058 167 I HA -0.335 3.835 4.170 -0.000 0.000 0.235 167 I C 2.425 178.543 176.117 0.001 0.000 1.053 167 I CA 1.236 62.536 61.300 0.001 0.000 1.313 167 I CB -0.599 37.401 38.000 0.000 0.000 1.039 167 I HN 0.205 nan 8.210 nan 0.000 0.396 168 K N 1.442 121.842 120.400 0.001 0.000 2.097 168 K HA -0.292 4.028 4.320 -0.000 0.000 0.214 168 K C 2.181 178.782 176.600 0.001 0.000 1.052 168 K CA 1.891 58.178 56.287 0.001 0.000 0.932 168 K CB -0.506 31.994 32.500 0.000 0.000 0.716 168 K HN 0.268 nan 8.250 nan 0.000 0.455 169 R N 0.394 120.895 120.500 0.002 0.000 2.088 169 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 169 R C 1.868 178.170 176.300 0.003 0.000 1.136 169 R CA 2.205 58.307 56.100 0.003 0.000 0.926 169 R CB -0.407 29.895 30.300 0.003 0.000 0.837 169 R HN 0.241 nan 8.270 nan 0.000 0.429 170 N N 0.763 119.465 118.700 0.003 0.000 2.443 170 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 170 N C 1.527 177.039 175.510 0.003 0.000 1.037 170 N CA 0.924 53.976 53.050 0.004 0.000 0.896 170 N CB -0.032 38.456 38.487 0.003 0.000 0.959 170 N HN 0.391 nan 8.380 nan 0.000 0.442 171 Q N -0.752 119.049 119.800 0.002 0.000 2.297 171 Q HA 0.123 4.463 4.340 -0.000 0.000 0.204 171 Q C 1.411 177.412 176.000 0.002 0.000 0.962 171 Q CA 0.904 56.707 55.803 0.001 0.000 0.879 171 Q CB 0.119 28.857 28.738 0.000 0.000 0.947 171 Q HN 0.437 nan 8.270 nan 0.000 0.462 172 A N -0.502 122.320 122.820 0.003 0.000 2.195 172 A HA 0.053 4.373 4.320 -0.000 0.000 0.210 172 A C 1.984 179.572 177.584 0.007 0.000 1.165 172 A CA 0.361 52.400 52.037 0.004 0.000 0.806 172 A CB 0.284 19.286 19.000 0.005 0.000 0.847 172 A HN 0.125 nan 8.150 nan 0.000 0.482 173 S N -0.058 115.646 115.700 0.007 0.000 2.425 173 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 173 S C 1.737 176.343 174.600 0.010 0.000 1.024 173 S CA 0.390 58.596 58.200 0.010 0.000 0.951 173 S CB -0.196 63.010 63.200 0.009 0.000 0.796 173 S HN 0.422 nan 8.310 nan 0.000 0.498 174 L N 2.679 123.906 121.223 0.006 0.000 2.079 174 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 174 L C 1.479 178.350 176.870 0.002 0.000 1.081 174 L CA 1.914 56.757 54.840 0.004 0.000 0.752 174 L CB -1.259 40.801 42.059 0.001 0.000 0.896 174 L HN 0.246 nan 8.230 nan 0.000 0.433 175 D N -1.240 119.161 120.400 0.001 0.000 2.144 175 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 175 D C 1.971 178.272 176.300 0.003 0.000 0.978 175 D CA 1.507 55.505 54.000 -0.004 0.000 0.833 175 D CB -0.044 40.754 40.800 -0.003 0.000 0.961 175 D HN 0.300 nan 8.370 nan 0.000 0.470 176 T N 0.508 115.071 114.554 0.015 0.000 2.915 176 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 176 T C 1.902 176.625 174.700 0.038 0.000 1.071 176 T CA 1.107 63.226 62.100 0.032 0.000 1.132 176 T CB 0.040 68.928 68.868 0.032 0.000 0.878 176 T HN 0.188 nan 8.240 nan 0.000 0.479 177 A N 1.322 124.156 122.820 0.024 0.000 1.943 177 A HA 0.108 4.428 4.320 -0.000 0.000 0.213 177 A C 2.222 179.816 177.584 0.016 0.000 1.181 177 A CA 0.788 52.840 52.037 0.025 0.000 0.653 177 A CB -0.145 18.865 19.000 0.016 0.000 0.833 177 A HN 0.360 nan 8.150 nan 0.000 0.451 178 K N -0.918 119.483 120.400 0.001 0.000 2.025 178 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 178 K C 2.115 178.691 176.600 -0.040 0.000 1.049 178 K CA 1.627 57.904 56.287 -0.017 0.000 0.933 178 K CB -0.459 32.027 32.500 -0.023 0.000 0.714 178 K HN 0.358 nan 8.250 nan 0.000 0.438 179 T N 1.256 115.781 114.554 -0.049 0.000 2.699 179 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 179 T C 1.393 175.994 174.700 -0.165 0.000 1.036 179 T CA 1.708 63.731 62.100 -0.128 0.000 1.147 179 T CB -0.264 68.562 68.868 -0.071 0.000 0.862 179 T HN 0.220 nan 8.240 nan 0.000 0.446 180 N N 0.528 119.264 118.700 0.061 0.000 2.459 180 N HA 0.050 4.790 4.740 -0.000 0.000 0.181 180 N C 1.314 176.895 175.510 0.119 0.000 1.046 180 N CA 0.208 53.407 53.050 0.248 0.000 0.904 180 N CB -0.220 38.391 38.487 0.207 0.000 0.964 180 N HN 0.209 nan 8.380 nan 0.000 0.444 181 L N 0.472 121.707 121.223 0.020 0.000 2.376 181 L HA -0.030 4.310 4.340 -0.000 0.000 0.219 181 L C 1.164 178.020 176.870 -0.023 0.000 1.133 181 L CA 1.418 56.263 54.840 0.008 0.000 0.816 181 L CB -0.162 41.893 42.059 -0.006 0.000 0.933 181 L HN 0.158 nan 8.230 nan 0.000 0.449 182 D N -1.428 118.908 120.400 -0.108 0.000 2.162 182 D HA -0.154 4.486 4.640 -0.000 0.000 0.203 182 D C 1.462 177.708 176.300 -0.089 0.000 0.967 182 D CA 1.054 54.959 54.000 -0.159 0.000 0.840 182 D CB -0.028 40.583 40.800 -0.316 0.000 0.972 182 D HN 0.357 nan 8.370 nan 0.000 0.482 183 Y N 1.153 121.453 120.300 0.000 0.000 2.688 183 Y HA -0.077 4.472 4.550 -0.000 0.000 0.311 183 Y C 2.436 178.336 175.900 -0.000 0.000 1.185 183 Y CA 0.638 58.738 58.100 -0.000 0.000 1.336 183 Y CB -0.725 37.735 38.460 -0.000 0.000 1.015 183 Y HN 0.026 nan 8.280 nan 0.000 0.522 184 T N -1.885 112.743 114.554 0.124 0.000 3.039 184 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 184 T C 0.843 175.574 174.700 0.051 0.000 1.052 184 T CA -0.426 61.720 62.100 0.076 0.000 1.125 184 T CB -0.040 68.859 68.868 0.051 0.000 0.908 184 T HN 0.273 nan 8.240 nan 0.000 0.473 185 R N 1.148 121.671 120.500 0.038 0.000 2.254 185 R HA 0.586 4.926 4.340 -0.000 0.000 0.318 185 R C -1.234 175.084 176.300 0.030 0.000 1.031 185 R CA -0.831 55.283 56.100 0.024 0.000 0.905 185 R CB 0.296 30.601 30.300 0.008 0.000 1.050 185 R HN 0.093 nan 8.270 nan 0.000 0.456 186 I N 4.234 124.821 120.570 0.028 0.000 2.312 186 I HA 0.084 4.254 4.170 -0.000 0.000 0.291 186 I C 0.180 176.308 176.117 0.019 0.000 1.031 186 I CA -0.541 60.777 61.300 0.029 0.000 1.293 186 I CB 1.503 39.519 38.000 0.026 0.000 1.403 186 I HN 0.549 nan 8.210 nan 0.000 0.484 187 V N 3.842 123.768 119.914 0.019 0.000 2.628 187 V HA 0.889 5.009 4.120 -0.000 0.000 0.306 187 V C 0.310 176.412 176.094 0.013 0.000 1.045 187 V CA -1.100 61.207 62.300 0.011 0.000 0.905 187 V CB 1.533 33.359 31.823 0.005 0.000 0.997 187 V HN 0.819 nan 8.190 nan 0.000 0.436 188 A N 6.251 129.077 122.820 0.009 0.000 2.505 188 A HA 0.456 4.776 4.320 -0.000 0.000 0.271 188 A C -0.852 176.738 177.584 0.009 0.000 1.112 188 A CA -0.624 51.419 52.037 0.009 0.000 0.781 188 A CB -0.263 18.741 19.000 0.007 0.000 1.059 188 A HN 0.902 nan 8.150 nan 0.000 0.508 189 P HA -0.042 nan 4.420 nan 0.000 0.230 189 P C 0.110 177.415 177.300 0.009 0.000 1.158 189 P CA 1.082 64.188 63.100 0.011 0.000 0.769 189 P CB -0.195 31.514 31.700 0.015 0.000 0.807 190 M N -3.290 116.314 119.600 0.008 0.000 2.578 190 M HA 0.747 5.227 4.480 -0.000 0.000 0.276 190 M C -1.717 174.587 176.300 0.007 0.000 1.245 190 M CA -1.315 53.989 55.300 0.007 0.000 0.871 190 M CB 2.169 34.773 32.600 0.007 0.000 1.722 190 M HN -0.325 nan 8.290 nan 0.000 0.473 191 A N 1.002 123.826 122.820 0.007 0.000 2.328 191 A HA 0.937 5.257 4.320 -0.000 0.000 0.284 191 A C 0.232 177.821 177.584 0.007 0.000 1.160 191 A CA 0.416 52.457 52.037 0.007 0.000 0.818 191 A CB -0.000 19.004 19.000 0.007 0.000 1.087 191 A HN 1.432 nan 8.150 nan 0.000 0.504 192 G N 1.280 110.085 108.800 0.007 0.000 2.393 192 G HA2 0.523 4.483 3.960 -0.000 0.000 0.264 192 G HA3 0.523 4.483 3.960 -0.000 0.000 0.264 192 G C -1.345 173.558 174.900 0.006 0.000 1.221 192 G CA -0.063 45.041 45.100 0.007 0.000 0.912 192 G HN 1.098 nan 8.290 nan 0.000 0.483 193 E N -0.506 119.697 120.200 0.005 0.000 2.256 193 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 193 E C -0.845 175.757 176.600 0.002 0.000 0.877 193 E CA -0.958 55.444 56.400 0.004 0.000 0.757 193 E CB 2.499 32.202 29.700 0.005 0.000 1.183 193 E HN 0.334 nan 8.360 nan 0.000 0.418 194 V N 3.979 123.894 119.914 0.002 0.000 2.500 194 V HA -0.105 4.015 4.120 -0.000 0.000 0.267 194 V C 1.144 177.237 176.094 -0.002 0.000 0.977 194 V CA 1.016 63.316 62.300 0.000 0.000 1.151 194 V CB -0.109 31.715 31.823 0.001 0.000 1.013 194 V HN 0.937 nan 8.190 nan 0.000 0.467 195 T N 3.953 118.505 114.554 -0.004 0.000 3.072 195 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 195 T C 0.555 175.251 174.700 -0.007 0.000 1.127 195 T CA 1.097 63.193 62.100 -0.007 0.000 1.107 195 T CB -0.129 68.733 68.868 -0.010 0.000 0.910 195 T HN 0.799 nan 8.240 nan 0.000 0.513 196 Q N -0.725 119.072 119.800 -0.005 0.000 2.848 196 Q HA 0.398 4.738 4.340 -0.000 0.000 0.288 196 Q C -2.284 173.714 176.000 -0.003 0.000 0.907 196 Q CA -0.632 55.168 55.803 -0.005 0.000 0.792 196 Q CB 1.020 29.753 28.738 -0.007 0.000 1.534 196 Q HN 0.187 nan 8.270 nan 0.000 0.419 197 I N 2.677 123.246 120.570 -0.003 0.000 2.542 197 I HA 0.208 4.378 4.170 -0.000 0.000 0.278 197 I C 0.282 176.397 176.117 -0.002 0.000 1.069 197 I CA -0.273 61.026 61.300 -0.002 0.000 1.100 197 I CB 1.786 39.785 38.000 -0.001 0.000 1.204 197 I HN 0.767 nan 8.210 nan 0.000 0.470 198 T N 2.337 116.889 114.554 -0.002 0.000 2.668 198 T HA -0.043 4.307 4.350 -0.000 0.000 0.258 198 T C 0.932 175.631 174.700 -0.002 0.000 1.051 198 T CA 1.300 63.398 62.100 -0.003 0.000 1.155 198 T CB 0.054 68.920 68.868 -0.003 0.000 0.864 198 T HN 0.446 nan 8.240 nan 0.000 0.413 199 T N 4.201 118.754 114.554 -0.001 0.000 2.739 199 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 199 T C 0.125 174.826 174.700 0.001 0.000 0.929 199 T CA -0.411 61.689 62.100 -0.000 0.000 1.014 199 T CB 0.262 69.130 68.868 0.001 0.000 0.914 199 T HN -0.004 nan 8.240 nan 0.000 0.509 200 L N 2.756 123.979 121.223 0.000 0.000 2.464 200 L HA 0.276 4.616 4.340 -0.000 0.000 0.224 200 L C 0.964 177.835 176.870 0.002 0.000 1.219 200 L CA 0.057 54.897 54.840 0.001 0.000 0.831 200 L CB 0.303 42.362 42.059 0.000 0.000 1.284 200 L HN 0.678 nan 8.230 nan 0.000 0.522 201 Q N -0.478 119.323 119.800 0.002 0.000 2.421 201 Q HA 0.446 4.786 4.340 -0.000 0.000 0.242 201 Q C 0.201 176.202 176.000 0.002 0.000 1.024 201 Q CA 0.510 56.315 55.803 0.003 0.000 0.891 201 Q CB 0.389 29.128 28.738 0.003 0.000 1.222 201 Q HN 0.830 nan 8.270 nan 0.000 0.483 202 G N 2.849 111.650 108.800 0.002 0.000 2.905 202 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.196 202 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.196 202 G C -0.106 174.795 174.900 0.002 0.000 1.044 202 G CA -0.459 44.642 45.100 0.002 0.000 0.778 202 G HN 0.569 nan 8.290 nan 0.000 0.474 203 Q N 0.930 120.731 119.800 0.001 0.000 2.469 203 Q HA 0.407 4.747 4.340 -0.000 0.000 0.279 203 Q C -0.507 175.493 176.000 0.001 0.000 1.097 203 Q CA 1.013 56.816 55.803 0.000 0.000 0.951 203 Q CB 0.367 29.105 28.738 -0.000 0.000 1.297 203 Q HN 0.234 nan 8.270 nan 0.000 0.465 204 T N 1.273 115.827 114.554 0.000 0.000 2.786 204 T HA 0.379 4.729 4.350 -0.000 0.000 0.283 204 T C -0.927 173.772 174.700 -0.001 0.000 0.992 204 T CA -0.513 61.587 62.100 0.000 0.000 0.954 204 T CB 1.341 70.209 68.868 -0.000 0.000 0.934 204 T HN 0.368 nan 8.240 nan 0.000 0.440 205 V N 5.442 125.355 119.914 -0.001 0.000 2.612 205 V HA 0.691 4.811 4.120 -0.000 0.000 0.301 205 V C -0.918 175.173 176.094 -0.005 0.000 1.046 205 V CA -0.823 61.475 62.300 -0.003 0.000 0.946 205 V CB 1.104 32.926 31.823 -0.002 0.000 1.003 205 V HN 0.846 nan 8.190 nan 0.000 0.459 206 I N 6.077 126.642 120.570 -0.008 0.000 2.439 206 I HA 0.447 4.617 4.170 -0.000 0.000 0.283 206 I C 0.771 176.878 176.117 -0.016 0.000 1.023 206 I CA -0.499 60.794 61.300 -0.011 0.000 1.100 206 I CB 1.850 39.844 38.000 -0.010 0.000 1.238 206 I HN 0.733 nan 8.210 nan 0.000 0.445 207 A N 4.507 127.314 122.820 -0.022 0.000 2.218 207 A HA 0.262 4.582 4.320 -0.000 0.000 0.209 207 A C 2.162 179.726 177.584 -0.034 0.000 1.168 207 A CA 0.963 52.981 52.037 -0.031 0.000 0.804 207 A CB -0.028 18.946 19.000 -0.043 0.000 0.834 207 A HN 0.805 nan 8.150 nan 0.000 0.482 208 A N -0.278 122.525 122.820 -0.029 0.000 1.986 208 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 208 A C 2.013 179.582 177.584 -0.025 0.000 1.171 208 A CA 2.150 54.170 52.037 -0.028 0.000 0.640 208 A CB -0.256 18.730 19.000 -0.022 0.000 0.811 208 A HN 0.637 nan 8.150 nan 0.000 0.451 209 Q N -1.018 118.770 119.800 -0.021 0.000 2.339 209 Q HA 0.123 4.463 4.340 -0.000 0.000 0.193 209 Q C -0.418 175.571 176.000 -0.019 0.000 0.998 209 Q CA 0.651 56.443 55.803 -0.018 0.000 0.847 209 Q CB 0.170 28.899 28.738 -0.014 0.000 0.988 209 Q HN 0.547 nan 8.270 nan 0.000 0.558 210 Q N 0.853 120.643 119.800 -0.017 0.000 2.314 210 Q HA 0.672 5.012 4.340 -0.000 0.000 0.259 210 Q C -1.118 174.871 176.000 -0.018 0.000 0.951 210 Q CA -0.241 55.552 55.803 -0.016 0.000 0.909 210 Q CB 1.443 30.174 28.738 -0.012 0.000 1.236 210 Q HN 0.411 nan 8.270 nan 0.000 0.444 211 A N 5.078 127.885 122.820 -0.020 0.000 2.520 211 A HA 0.375 4.695 4.320 -0.000 0.000 0.245 211 A C -1.578 175.997 177.584 -0.014 0.000 1.072 211 A CA -0.773 51.252 52.037 -0.021 0.000 0.761 211 A CB -0.626 18.360 19.000 -0.022 0.000 1.004 211 A HN 0.701 nan 8.150 nan 0.000 0.499 212 P HA 0.062 nan 4.420 nan 0.000 0.291 212 P C -0.568 176.729 177.300 -0.005 0.000 1.287 212 P CA -0.212 62.883 63.100 -0.008 0.000 0.767 212 P CB 0.403 32.099 31.700 -0.006 0.000 1.290 213 N N -1.126 117.572 118.700 -0.003 0.000 2.571 213 N HA 0.196 4.936 4.740 -0.000 0.000 0.286 213 N C 0.580 176.089 175.510 -0.000 0.000 1.138 213 N CA -0.403 52.646 53.050 -0.002 0.000 0.859 213 N CB 0.525 39.010 38.487 -0.004 0.000 1.414 213 N HN 0.014 nan 8.380 nan 0.000 0.529 214 I N 2.151 122.722 120.570 0.002 0.000 2.405 214 I HA 0.174 4.344 4.170 -0.000 0.000 0.236 214 I C 0.359 176.477 176.117 0.002 0.000 1.071 214 I CA 0.833 62.135 61.300 0.003 0.000 1.398 214 I CB -1.078 36.926 38.000 0.007 0.000 1.162 214 I HN 0.513 nan 8.210 nan 0.000 0.432 215 L N -0.465 120.760 121.223 0.003 0.000 2.580 215 L HA 0.424 4.764 4.340 -0.000 0.000 0.266 215 L C -0.376 176.495 176.870 0.001 0.000 0.955 215 L CA -0.425 54.416 54.840 0.001 0.000 0.886 215 L CB 0.325 42.385 42.059 0.002 0.000 1.263 215 L HN 0.066 nan 8.230 nan 0.000 0.406 216 T N 4.028 118.581 114.554 -0.001 0.000 2.916 216 T HA 0.530 4.880 4.350 -0.000 0.000 0.303 216 T C 0.171 174.870 174.700 -0.002 0.000 1.025 216 T CA 0.098 62.197 62.100 -0.003 0.000 1.142 216 T CB 0.144 69.009 68.868 -0.006 0.000 0.947 216 T HN 0.577 nan 8.240 nan 0.000 0.544 217 L N 3.223 124.446 121.223 -0.001 0.000 2.365 217 L HA 0.848 5.188 4.340 -0.000 0.000 0.267 217 L C 0.029 176.898 176.870 -0.002 0.000 1.033 217 L CA -1.284 53.556 54.840 0.000 0.000 0.802 217 L CB 1.673 43.733 42.059 0.003 0.000 1.267 217 L HN 0.842 nan 8.230 nan 0.000 0.457 218 A N 0.698 123.518 122.820 -0.001 0.000 2.500 218 A HA 0.301 4.621 4.320 -0.000 0.000 0.288 218 A C -1.474 176.112 177.584 0.002 0.000 1.045 218 A CA -0.592 51.444 52.037 -0.002 0.000 0.830 218 A CB 1.151 20.147 19.000 -0.006 0.000 1.337 218 A HN 0.710 nan 8.150 nan 0.000 0.400 219 D N 2.986 123.388 120.400 0.004 0.000 2.338 219 D HA 0.384 5.024 4.640 -0.000 0.000 0.255 219 D C 0.971 177.277 176.300 0.010 0.000 1.237 219 D CA 0.166 54.171 54.000 0.008 0.000 0.883 219 D CB 0.381 41.187 40.800 0.009 0.000 1.087 219 D HN 0.437 nan 8.370 nan 0.000 0.485 220 M N 2.172 121.779 119.600 0.012 0.000 2.371 220 M HA 0.012 4.492 4.480 -0.000 0.000 0.246 220 M C 1.652 177.967 176.300 0.025 0.000 1.103 220 M CA -0.059 55.250 55.300 0.015 0.000 1.010 220 M CB 0.291 32.898 32.600 0.012 0.000 1.457 220 M HN 0.333 nan 8.290 nan 0.000 0.486 221 S N 1.899 117.614 115.700 0.025 0.000 2.380 221 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 221 S C 1.124 175.749 174.600 0.042 0.000 1.050 221 S CA 1.716 59.935 58.200 0.031 0.000 1.100 221 S CB -0.271 62.945 63.200 0.026 0.000 0.984 221 S HN 0.624 nan 8.310 nan 0.000 0.434 222 A N 0.807 123.653 122.820 0.043 0.000 2.346 222 A HA 0.812 5.132 4.320 -0.000 0.000 0.313 222 A C -0.550 177.068 177.584 0.056 0.000 1.140 222 A CA -0.644 51.428 52.037 0.059 0.000 0.826 222 A CB 0.907 19.940 19.000 0.056 0.000 1.332 222 A HN 0.210 nan 8.150 nan 0.000 0.457 223 M N 1.952 121.599 119.600 0.079 0.000 2.213 223 M HA 0.327 4.807 4.480 -0.000 0.000 0.286 223 M C -1.153 175.201 176.300 0.090 0.000 1.008 223 M CA -0.032 55.304 55.300 0.060 0.000 0.937 223 M CB 1.232 33.859 32.600 0.045 0.000 1.600 223 M HN 0.574 nan 8.290 nan 0.000 0.450 224 L N 3.344 124.601 121.223 0.056 0.000 2.417 224 L HA 0.502 4.842 4.340 -0.000 0.000 0.268 224 L C 0.248 177.135 176.870 0.027 0.000 1.158 224 L CA -0.671 54.219 54.840 0.083 0.000 0.819 224 L CB 1.096 43.177 42.059 0.036 0.000 1.112 224 L HN 0.556 nan 8.230 nan 0.000 0.458 225 V N 1.350 121.302 119.914 0.063 0.000 2.376 225 V HA 0.347 4.466 4.120 -0.000 0.000 0.287 225 V C -0.225 175.812 176.094 -0.096 0.000 1.015 225 V CA -0.905 61.300 62.300 -0.158 0.000 0.834 225 V CB 1.411 32.934 31.823 -0.501 0.000 1.001 225 V HN 0.617 nan 8.190 nan 0.000 0.428 226 K N 5.324 125.649 120.400 -0.124 0.000 2.127 226 K HA 0.470 4.790 4.320 -0.000 0.000 0.261 226 K C 0.492 177.172 176.600 0.134 0.000 1.129 226 K CA 0.309 56.584 56.287 -0.021 0.000 0.993 226 K CB 0.944 33.213 32.500 -0.386 0.000 1.410 226 K HN 0.990 nan 8.250 nan 0.000 0.380 227 A N 3.829 126.699 122.820 0.083 0.000 2.484 227 A HA 0.003 4.322 4.320 -0.000 0.000 0.268 227 A C 0.458 178.106 177.584 0.107 0.000 1.114 227 A CA -0.292 51.758 52.037 0.022 0.000 0.780 227 A CB -0.158 18.840 19.000 -0.005 0.000 1.061 227 A HN 0.631 nan 8.150 nan 0.000 0.505 228 Q N 2.742 122.539 119.800 -0.005 0.000 2.423 228 Q HA 0.471 4.811 4.340 -0.000 0.000 0.235 228 Q C -0.337 175.641 176.000 -0.038 0.000 1.100 228 Q CA -0.515 55.190 55.803 -0.163 0.000 0.908 228 Q CB 0.751 29.236 28.738 -0.423 0.000 1.312 228 Q HN 0.426 nan 8.270 nan 0.000 0.497 229 V N 2.270 122.249 119.914 0.109 0.000 2.863 229 V HA 0.337 4.457 4.120 -0.000 0.000 0.307 229 V C 0.003 176.316 176.094 0.366 0.000 1.061 229 V CA -0.425 61.994 62.300 0.198 0.000 1.024 229 V CB 1.991 33.897 31.823 0.138 0.000 1.049 229 V HN 0.912 nan 8.190 nan 0.000 0.471 230 S N 2.114 117.968 115.700 0.257 0.000 2.580 230 S HA 0.151 4.621 4.470 -0.000 0.000 0.274 230 S C 1.090 175.703 174.600 0.021 0.000 1.329 230 S CA 0.363 58.569 58.200 0.009 0.000 1.036 230 S CB 0.879 64.065 63.200 -0.023 0.000 0.919 230 S HN 0.945 nan 8.310 nan 0.000 0.515 231 E N 2.729 122.891 120.200 -0.063 0.000 2.515 231 E HA 0.034 4.384 4.350 -0.000 0.000 0.201 231 E C 1.168 177.780 176.600 0.020 0.000 1.071 231 E CA 0.890 57.346 56.400 0.093 0.000 0.880 231 E CB -0.171 29.574 29.700 0.075 0.000 0.828 231 E HN 0.572 nan 8.360 nan 0.000 0.540 232 A N 0.794 123.608 122.820 -0.009 0.000 2.267 232 A HA 0.039 4.359 4.320 -0.000 0.000 0.213 232 A C 1.214 178.837 177.584 0.064 0.000 1.192 232 A CA 0.284 52.329 52.037 0.012 0.000 0.851 232 A CB 0.342 19.336 19.000 -0.011 0.000 0.881 232 A HN 0.149 nan 8.150 nan 0.000 0.494 233 D N -1.261 119.183 120.400 0.073 0.000 2.469 233 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 233 D C 1.758 178.136 176.300 0.131 0.000 1.087 233 D CA 0.516 54.589 54.000 0.121 0.000 0.876 233 D CB 0.097 40.942 40.800 0.074 0.000 1.160 233 D HN 0.118 nan 8.370 nan 0.000 0.497 234 V N 1.583 121.525 119.914 0.047 0.000 2.453 234 V HA -0.273 3.846 4.120 -0.000 0.000 0.252 234 V C 2.208 178.250 176.094 -0.087 0.000 1.068 234 V CA 1.299 63.564 62.300 -0.058 0.000 1.070 234 V CB -0.397 31.274 31.823 -0.253 0.000 0.664 234 V HN -0.009 nan 8.190 nan 0.000 0.461 235 I N -0.209 120.324 120.570 -0.063 0.000 2.181 235 I HA -0.234 3.936 4.170 -0.000 0.000 0.247 235 I C 1.714 177.662 176.117 -0.282 0.000 1.081 235 I CA 1.760 62.953 61.300 -0.179 0.000 1.340 235 I CB -0.769 37.114 38.000 -0.194 0.000 1.036 235 I HN 0.522 nan 8.210 nan 0.000 0.417 236 H N -1.692 117.360 119.070 -0.031 0.000 3.109 236 H HA 0.610 5.166 4.556 0.000 0.000 0.190 236 H C -0.315 175.007 175.328 -0.011 0.000 1.535 236 H CA -1.014 55.026 56.048 -0.013 0.000 1.670 236 H CB -0.226 29.538 29.762 0.004 0.000 1.373 236 H HN -0.160 nan 8.280 nan 0.000 0.920 237 L N 0.249 121.572 121.223 0.166 0.000 2.794 237 L HA -0.166 4.174 4.340 -0.000 0.000 0.613 237 L C -1.004 175.902 176.870 0.060 0.000 1.002 237 L CA 0.358 55.257 54.840 0.098 0.000 1.323 237 L CB -0.606 41.502 42.059 0.082 0.000 1.787 237 L HN 0.611 nan 8.230 nan 0.000 0.859 238 K N 5.997 126.433 120.400 0.060 0.000 2.316 238 K HA 0.792 5.112 4.320 -0.000 0.000 0.251 238 K C -2.465 174.160 176.600 0.041 0.000 0.934 238 K CA -2.227 54.083 56.287 0.039 0.000 0.802 238 K CB 1.658 34.178 32.500 0.034 0.000 1.171 238 K HN 0.137 nan 8.250 nan 0.000 0.426 239 P HA -0.078 nan 4.420 nan 0.000 0.268 239 P C -0.538 176.776 177.300 0.024 0.000 1.171 239 P CA 1.149 64.265 63.100 0.027 0.000 0.761 239 P CB 0.303 32.014 31.700 0.019 0.000 0.786 240 G N 2.414 111.223 108.800 0.014 0.000 2.274 240 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 240 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 240 G C 0.221 175.135 174.900 0.024 0.000 0.836 240 G CA 0.059 45.161 45.100 0.003 0.000 1.246 240 G HN 0.673 nan 8.290 nan 0.000 0.355 241 Q N -0.142 119.682 119.800 0.040 0.000 2.086 241 Q HA 0.266 4.606 4.340 -0.000 0.000 0.220 241 Q C 0.350 176.413 176.000 0.104 0.000 0.792 241 Q CA -0.322 55.524 55.803 0.072 0.000 1.062 241 Q CB 0.260 29.050 28.738 0.088 0.000 1.198 241 Q HN 0.749 nan 8.270 nan 0.000 0.466 242 K N -0.267 120.185 120.400 0.087 0.000 7.156 242 K HA -0.138 4.182 4.320 -0.000 0.000 0.723 242 K C -1.218 175.549 176.600 0.279 0.000 2.501 242 K CA 0.812 57.184 56.287 0.142 0.000 1.807 242 K CB -0.871 31.709 32.500 0.133 0.000 1.947 242 K HN 0.304 nan 8.250 nan 0.000 0.300 243 A N 2.189 125.233 122.820 0.373 0.000 2.604 243 A HA 0.802 5.122 4.320 -0.000 0.000 0.295 243 A C -1.864 176.125 177.584 0.675 0.000 1.067 243 A CA -0.655 51.696 52.037 0.523 0.000 0.683 243 A CB 0.941 20.233 19.000 0.487 0.000 1.281 243 A HN 0.823 nan 8.150 nan 0.000 0.407 244 W N 0.303 121.761 121.300 0.264 0.000 2.882 244 W HA 0.888 5.548 4.660 -0.000 0.000 0.345 244 W C -1.259 175.388 176.519 0.213 0.000 1.125 244 W CA -1.176 56.247 57.345 0.130 0.000 1.167 244 W CB 0.992 30.437 29.460 -0.024 0.000 1.431 244 W HN 1.142 nan 8.180 nan 0.000 0.543 245 F N -0.188 119.894 119.950 0.219 0.000 2.741 245 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 245 F C -1.348 174.574 175.800 0.203 0.000 1.149 245 F CA -1.294 56.763 58.000 0.095 0.000 0.930 245 F CB 1.332 40.247 39.000 -0.142 0.000 1.312 245 F HN 0.646 nan 8.300 nan 0.000 0.450 246 T N 1.253 116.166 114.554 0.599 0.000 2.883 246 T HA 0.704 5.054 4.350 -0.000 0.000 0.301 246 T C -1.328 173.555 174.700 0.304 0.000 1.158 246 T CA -0.201 62.188 62.100 0.483 0.000 1.007 246 T CB 1.451 70.524 68.868 0.341 0.000 1.186 246 T HN 1.564 nan 8.240 nan 0.000 0.499 247 V N 3.198 123.244 119.914 0.219 0.000 2.743 247 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 247 V C 1.748 177.890 176.094 0.080 0.000 1.057 247 V CA -0.550 61.799 62.300 0.082 0.000 1.006 247 V CB 0.662 32.510 31.823 0.042 0.000 1.024 247 V HN 0.972 nan 8.190 nan 0.000 0.473 248 L N 2.393 123.635 121.223 0.031 0.000 2.261 248 L HA -0.014 4.326 4.340 -0.000 0.000 0.216 248 L C 2.198 179.093 176.870 0.042 0.000 1.114 248 L CA 1.807 56.665 54.840 0.031 0.000 0.777 248 L CB -0.630 41.431 42.059 0.003 0.000 0.910 248 L HN 0.995 nan 8.230 nan 0.000 0.440 249 G N -2.213 106.614 108.800 0.046 0.000 3.126 249 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.224 249 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.224 249 G C 0.894 175.835 174.900 0.069 0.000 1.142 249 G CA -0.106 45.023 45.100 0.048 0.000 0.759 249 G HN 0.139 nan 8.290 nan 0.000 0.550 250 D N -0.297 120.163 120.400 0.100 0.000 2.369 250 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 250 D C 1.526 177.891 176.300 0.108 0.000 1.077 250 D CA 0.013 54.088 54.000 0.124 0.000 0.842 250 D CB 0.247 41.174 40.800 0.211 0.000 0.947 250 D HN 0.009 nan 8.370 nan 0.000 0.509 251 Q N -0.865 118.991 119.800 0.094 0.000 2.026 251 Q HA -0.290 4.050 4.340 -0.000 0.000 0.307 251 Q C 0.083 176.139 176.000 0.093 0.000 2.333 251 Q CA 1.352 57.204 55.803 0.080 0.000 0.744 251 Q CB -1.085 27.688 28.738 0.057 0.000 1.401 251 Q HN 0.364 nan 8.270 nan 0.000 0.684 252 L N 0.724 121.991 121.223 0.074 0.000 2.518 252 L HA 0.482 4.822 4.340 -0.000 0.000 0.262 252 L C -0.731 176.153 176.870 0.024 0.000 0.982 252 L CA 0.762 55.637 54.840 0.059 0.000 0.873 252 L CB 1.667 43.749 42.059 0.038 0.000 1.198 252 L HN 0.440 nan 8.230 nan 0.000 0.427 253 T N 2.561 117.124 114.554 0.014 0.000 4.168 253 T HA 0.214 4.563 4.350 -0.000 0.000 0.322 253 T C 0.218 174.779 174.700 -0.232 0.000 0.896 253 T CA -0.636 61.400 62.100 -0.107 0.000 0.949 253 T CB -0.044 68.767 68.868 -0.095 0.000 1.125 253 T HN 0.515 nan 8.240 nan 0.000 0.504 254 R N 1.306 121.776 120.500 -0.050 0.000 2.807 254 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 254 R C -0.876 175.337 176.300 -0.146 0.000 0.862 254 R CA 0.936 57.046 56.100 0.017 0.000 1.034 254 R CB -0.183 30.124 30.300 0.011 0.000 0.918 254 R HN 0.341 nan 8.270 nan 0.000 0.405 255 Y N 0.569 120.757 120.300 -0.187 0.000 2.549 255 Y HA 0.471 5.021 4.550 -0.000 0.000 0.339 255 Y C 0.356 176.089 175.900 -0.279 0.000 1.053 255 Y CA -1.008 56.908 58.100 -0.307 0.000 1.105 255 Y CB 1.961 40.073 38.460 -0.580 0.000 1.258 255 Y HN 0.678 nan 8.280 nan 0.000 0.478 256 E N -0.423 119.813 120.200 0.059 0.000 2.392 256 E HA 0.686 5.036 4.350 -0.000 0.000 0.281 256 E C -1.116 175.563 176.600 0.132 0.000 1.088 256 E CA -0.914 55.604 56.400 0.197 0.000 0.850 256 E CB 1.503 31.322 29.700 0.199 0.000 1.267 256 E HN 0.820 nan 8.360 nan 0.000 0.438 257 G N 0.605 109.437 108.800 0.054 0.000 2.635 257 G HA2 0.339 4.299 3.960 -0.000 0.000 0.194 257 G HA3 0.339 4.299 3.960 -0.000 0.000 0.194 257 G C -1.388 173.373 174.900 -0.233 0.000 1.198 257 G CA -0.538 44.459 45.100 -0.171 0.000 0.972 257 G HN 0.410 nan 8.290 nan 0.000 0.520 258 Q N -0.417 119.162 119.800 -0.369 0.000 2.458 258 Q HA 0.550 4.890 4.340 -0.000 0.000 0.282 258 Q C -0.435 175.359 176.000 -0.343 0.000 1.106 258 Q CA -0.831 54.834 55.803 -0.229 0.000 0.814 258 Q CB 2.813 31.486 28.738 -0.109 0.000 1.425 258 Q HN 0.741 nan 8.270 nan 0.000 0.437 259 I N -2.090 118.416 120.570 -0.106 0.000 2.612 259 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 259 I C 0.746 176.855 176.117 -0.014 0.000 1.011 259 I CA -0.330 60.964 61.300 -0.010 0.000 1.326 259 I CB 1.035 39.110 38.000 0.124 0.000 1.427 259 I HN 0.594 nan 8.210 nan 0.000 0.537 260 K N 1.282 121.695 120.400 0.022 0.000 2.335 260 K HA 0.110 4.430 4.320 -0.000 0.000 0.195 260 K C -0.516 176.108 176.600 0.041 0.000 1.058 260 K CA 0.731 57.031 56.287 0.021 0.000 0.988 260 K CB 0.364 32.877 32.500 0.022 0.000 0.880 260 K HN 1.020 nan 8.250 nan 0.000 0.513 261 D N -2.260 118.180 120.400 0.066 0.000 3.250 261 D HA 0.124 4.764 4.640 -0.000 0.000 0.360 261 D C -1.065 175.291 176.300 0.092 0.000 1.486 261 D CA -0.635 53.404 54.000 0.065 0.000 0.835 261 D CB 0.909 41.742 40.800 0.056 0.000 1.444 261 D HN -0.168 nan 8.370 nan 0.000 0.513 262 V N -0.741 119.227 119.914 0.090 0.000 3.159 262 V HA 0.548 4.668 4.120 -0.000 0.000 0.308 262 V C -0.867 175.311 176.094 0.141 0.000 1.190 262 V CA -0.967 61.409 62.300 0.126 0.000 1.037 262 V CB 2.088 33.953 31.823 0.071 0.000 1.060 262 V HN 0.541 nan 8.190 nan 0.000 0.437 263 L N 3.931 125.282 121.223 0.214 0.000 2.287 263 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 263 L C -1.260 175.756 176.870 0.243 0.000 1.022 263 L CA -1.499 53.460 54.840 0.199 0.000 0.814 263 L CB 1.937 44.126 42.059 0.216 0.000 1.217 263 L HN 0.509 nan 8.230 nan 0.000 0.420 264 P HA -0.159 nan 4.420 nan 0.000 0.218 264 P C 0.742 178.178 177.300 0.226 0.000 1.146 264 P CA 1.111 64.315 63.100 0.174 0.000 0.813 264 P CB 0.139 31.899 31.700 0.099 0.000 0.778 265 T N 1.556 116.213 114.554 0.170 0.000 2.832 265 T HA 0.347 4.697 4.350 -0.000 0.000 0.313 265 T C -2.073 172.660 174.700 0.056 0.000 1.035 265 T CA -2.262 59.900 62.100 0.103 0.000 0.950 265 T CB 0.663 69.574 68.868 0.072 0.000 0.984 265 T HN 0.018 nan 8.240 nan 0.000 0.486 266 P HA 0.433 nan 4.420 nan 0.000 0.329 266 P C -0.990 176.176 177.300 -0.224 0.000 1.319 266 P CA -0.301 62.528 63.100 -0.452 0.000 0.742 266 P CB 0.629 31.545 31.700 -1.306 0.000 1.564 267 E N -1.749 118.297 120.200 -0.257 0.000 2.537 267 E HA 0.272 4.622 4.350 -0.000 0.000 0.301 267 E C -1.096 175.461 176.600 -0.073 0.000 0.990 267 E CA -1.088 55.245 56.400 -0.111 0.000 0.828 267 E CB 0.811 30.504 29.700 -0.012 0.000 1.243 267 E HN 0.375 nan 8.360 nan 0.000 0.414 268 K N 1.045 121.418 120.400 -0.043 0.000 2.249 268 K HA 0.371 4.691 4.320 -0.000 0.000 0.280 268 K C 0.317 176.947 176.600 0.049 0.000 1.033 268 K CA -0.678 55.613 56.287 0.007 0.000 0.946 268 K CB 1.528 34.012 32.500 -0.027 0.000 1.005 268 K HN 0.453 nan 8.250 nan 0.000 0.469 269 V N 1.320 121.310 119.914 0.127 0.000 2.306 269 V HA 0.188 4.308 4.120 -0.000 0.000 0.286 269 V C 0.385 176.519 176.094 0.067 0.000 1.404 269 V CA -0.504 61.845 62.300 0.081 0.000 1.467 269 V CB -1.077 30.783 31.823 0.062 0.000 1.459 269 V HN 1.109 nan 8.190 nan 0.000 0.518 270 N N 1.135 119.856 118.700 0.034 0.000 1.710 270 N HA -0.193 4.547 4.740 -0.000 0.000 0.213 270 N C 0.134 175.653 175.510 0.015 0.000 1.023 270 N CA 2.456 55.517 53.050 0.018 0.000 4.075 270 N CB -0.668 37.828 38.487 0.015 0.000 0.686 270 N HN 0.776 nan 8.380 nan 0.000 0.276 271 D N -0.470 119.949 120.400 0.032 0.000 2.566 271 D HA 0.717 5.357 4.640 -0.000 0.000 0.254 271 D C -0.439 175.860 176.300 -0.002 0.000 1.090 271 D CA 0.854 54.858 54.000 0.006 0.000 1.034 271 D CB 1.361 42.165 40.800 0.008 0.000 1.434 271 D HN 0.574 nan 8.370 nan 0.000 0.509 272 A N 0.483 123.245 122.820 -0.097 0.000 2.277 272 A HA -0.152 4.168 4.320 -0.000 0.000 0.627 272 A C -0.534 176.793 177.584 -0.428 0.000 0.242 272 A CA -0.137 51.722 52.037 -0.296 0.000 0.209 272 A CB -1.034 17.752 19.000 -0.357 0.000 3.637 272 A HN 0.387 nan 8.150 nan 0.000 0.501 273 I N 3.667 123.968 120.570 -0.447 0.000 2.352 273 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 273 I C 0.191 175.955 176.117 -0.589 0.000 1.036 273 I CA 0.290 61.359 61.300 -0.386 0.000 1.336 273 I CB 0.144 37.997 38.000 -0.245 0.000 1.407 273 I HN 0.481 nan 8.210 nan 0.000 0.497 274 F N 6.129 125.909 119.950 -0.284 0.000 2.507 274 F HA 0.522 5.049 4.527 0.000 0.000 0.327 274 F C 0.024 175.508 175.800 -0.526 0.000 1.068 274 F CA -0.464 57.359 58.000 -0.295 0.000 0.965 274 F CB 1.382 40.199 39.000 -0.305 0.000 1.192 274 F HN 0.253 nan 8.300 nan 0.000 0.476 275 Y N -0.384 119.892 120.300 -0.041 0.000 2.675 275 Y HA 0.525 5.075 4.550 -0.000 0.000 0.328 275 Y C -1.174 174.602 175.900 -0.207 0.000 1.092 275 Y CA -1.208 56.837 58.100 -0.091 0.000 1.190 275 Y CB 1.460 39.921 38.460 0.000 0.000 1.350 275 Y HN 0.372 nan 8.280 nan 0.000 0.525 276 Y N 0.374 120.820 120.300 0.243 0.000 2.326 276 Y HA 0.617 5.167 4.550 -0.000 0.000 0.331 276 Y C -0.408 175.571 175.900 0.132 0.000 0.962 276 Y CA -1.153 57.028 58.100 0.135 0.000 1.167 276 Y CB 1.462 39.970 38.460 0.080 0.000 1.148 276 Y HN 0.569 nan 8.280 nan 0.000 0.463 277 A N 5.900 128.891 122.820 0.286 0.000 2.260 277 A HA 0.531 4.851 4.320 -0.000 0.000 0.312 277 A C -0.042 177.687 177.584 0.242 0.000 1.321 277 A CA -0.737 51.434 52.037 0.222 0.000 0.928 277 A CB 0.213 19.326 19.000 0.188 0.000 1.158 277 A HN 0.854 nan 8.150 nan 0.000 0.542 278 R N 0.792 121.422 120.500 0.217 0.000 2.649 278 R HA 0.543 4.883 4.340 -0.000 0.000 0.270 278 R C -1.158 175.367 176.300 0.375 0.000 1.105 278 R CA 0.139 56.373 56.100 0.224 0.000 1.193 278 R CB 0.506 30.889 30.300 0.137 0.000 1.120 278 R HN 0.607 nan 8.270 nan 0.000 0.561 279 F N -0.508 119.483 119.950 0.068 0.000 2.629 279 F HA 0.267 4.794 4.527 -0.000 0.000 0.316 279 F C -0.261 175.592 175.800 0.088 0.000 1.081 279 F CA -0.642 57.422 58.000 0.106 0.000 0.954 279 F CB 2.194 41.300 39.000 0.176 0.000 1.337 279 F HN 0.334 nan 8.300 nan 0.000 0.474 280 E N 2.423 122.714 120.200 0.151 0.000 2.761 280 E HA 0.375 4.725 4.350 -0.000 0.000 0.266 280 E C -1.842 174.832 176.600 0.123 0.000 1.097 280 E CA -0.189 56.276 56.400 0.108 0.000 0.773 280 E CB 1.960 31.673 29.700 0.021 0.000 1.453 280 E HN 0.395 nan 8.360 nan 0.000 0.388 281 V N 3.754 123.808 119.914 0.234 0.000 2.628 281 V HA 0.584 4.704 4.120 -0.000 0.000 0.306 281 V C -2.602 173.593 176.094 0.169 0.000 1.045 281 V CA -2.321 60.115 62.300 0.227 0.000 0.905 281 V CB 2.069 34.112 31.823 0.367 0.000 0.997 281 V HN 0.395 nan 8.190 nan 0.000 0.436 282 P HA 0.262 nan 4.420 nan 0.000 0.269 282 P C -0.870 176.510 177.300 0.133 0.000 1.209 282 P CA 0.176 63.343 63.100 0.111 0.000 0.776 282 P CB 0.369 32.122 31.700 0.088 0.000 0.876 283 N N 1.789 120.550 118.700 0.102 0.000 2.598 283 N HA 0.264 5.004 4.740 -0.000 0.000 0.309 283 N C -2.397 173.162 175.510 0.082 0.000 1.645 283 N CA -2.007 51.103 53.050 0.100 0.000 0.936 283 N CB -0.481 38.050 38.487 0.073 0.000 1.323 283 N HN 0.144 nan 8.380 nan 0.000 0.497 284 P HA 0.179 nan 4.420 nan 0.000 0.296 284 P C -0.192 177.147 177.300 0.065 0.000 1.295 284 P CA -0.124 63.013 63.100 0.062 0.000 0.754 284 P CB 0.347 32.080 31.700 0.055 0.000 1.311 285 N N -0.902 117.829 118.700 0.051 0.000 2.701 285 N HA -0.260 4.480 4.740 -0.000 0.000 0.250 285 N C 1.219 176.760 175.510 0.051 0.000 1.046 285 N CA 1.455 54.534 53.050 0.049 0.000 0.733 285 N CB -1.620 36.900 38.487 0.055 0.000 0.973 285 N HN 0.827 nan 8.380 nan 0.000 0.541 286 G N -0.865 107.962 108.800 0.045 0.000 3.019 286 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.231 286 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.231 286 G C 0.512 175.439 174.900 0.044 0.000 1.225 286 G CA 1.001 46.124 45.100 0.039 0.000 0.845 286 G HN 0.409 nan 8.290 nan 0.000 0.527 287 L N 0.694 121.952 121.223 0.059 0.000 2.436 287 L HA 0.185 4.525 4.340 -0.000 0.000 0.301 287 L C 1.490 178.385 176.870 0.042 0.000 1.342 287 L CA 1.720 56.598 54.840 0.064 0.000 0.821 287 L CB -0.132 41.995 42.059 0.114 0.000 1.034 287 L HN 0.882 nan 8.230 nan 0.000 0.621 288 L N -0.222 121.012 121.223 0.019 0.000 3.177 288 L HA -0.241 4.099 4.340 -0.000 0.000 0.640 288 L C -0.047 176.813 176.870 -0.017 0.000 1.018 288 L CA 0.141 54.969 54.840 -0.019 0.000 1.288 288 L CB -1.352 40.698 42.059 -0.015 0.000 1.594 288 L HN 0.664 nan 8.230 nan 0.000 0.796 289 R N 2.106 122.590 120.500 -0.027 0.000 2.596 289 R HA 0.729 5.069 4.340 -0.000 0.000 0.267 289 R C -0.224 176.049 176.300 -0.044 0.000 1.026 289 R CA -1.312 54.772 56.100 -0.026 0.000 1.087 289 R CB 0.850 31.138 30.300 -0.020 0.000 1.132 289 R HN 0.101 nan 8.270 nan 0.000 0.531 290 L N 1.714 122.913 121.223 -0.040 0.000 2.506 290 L HA -0.049 4.291 4.340 -0.000 0.000 0.281 290 L C 0.444 177.276 176.870 -0.063 0.000 1.228 290 L CA 0.939 55.748 54.840 -0.052 0.000 0.850 290 L CB -0.209 41.825 42.059 -0.042 0.000 1.110 290 L HN 0.672 nan 8.230 nan 0.000 0.496 291 D N -0.116 120.237 120.400 -0.080 0.000 2.997 291 D HA -0.287 4.353 4.640 -0.000 0.000 0.226 291 D C 0.487 176.732 176.300 -0.092 0.000 1.189 291 D CA 1.094 55.042 54.000 -0.087 0.000 0.834 291 D CB -0.659 40.100 40.800 -0.069 0.000 1.105 291 D HN 0.554 nan 8.370 nan 0.000 0.415 292 M N 0.625 120.167 119.600 -0.098 0.000 2.248 292 M HA 0.042 4.522 4.480 -0.000 0.000 0.345 292 M C 0.087 176.305 176.300 -0.138 0.000 1.243 292 M CA 0.526 55.767 55.300 -0.099 0.000 1.090 292 M CB 0.566 33.109 32.600 -0.094 0.000 1.683 292 M HN -0.072 nan 8.290 nan 0.000 0.450 293 T N 4.072 118.553 114.554 -0.122 0.000 2.899 293 T HA 0.614 4.964 4.350 -0.000 0.000 0.295 293 T C -0.561 174.026 174.700 -0.188 0.000 1.033 293 T CA -0.326 61.686 62.100 -0.147 0.000 1.084 293 T CB 0.945 69.749 68.868 -0.107 0.000 0.979 293 T HN 0.760 nan 8.240 nan 0.000 0.532 294 A N 2.173 124.845 122.820 -0.246 0.000 2.488 294 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 294 A C -0.765 176.680 177.584 -0.232 0.000 1.044 294 A CA -0.707 51.148 52.037 -0.303 0.000 0.693 294 A CB 1.496 20.070 19.000 -0.711 0.000 1.272 294 A HN 0.718 nan 8.150 nan 0.000 0.402 295 Q N 2.056 121.799 119.800 -0.094 0.000 2.406 295 Q HA 0.527 4.867 4.340 -0.000 0.000 0.242 295 Q C -1.019 174.959 176.000 -0.036 0.000 1.036 295 Q CA -0.249 55.504 55.803 -0.083 0.000 0.904 295 Q CB 0.608 29.340 28.738 -0.011 0.000 1.244 295 Q HN 0.602 nan 8.270 nan 0.000 0.478 296 V N 3.558 123.370 119.914 -0.169 0.000 2.743 296 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 296 V C -0.691 175.202 176.094 -0.335 0.000 1.057 296 V CA -0.646 61.574 62.300 -0.133 0.000 1.006 296 V CB 1.398 33.103 31.823 -0.197 0.000 1.024 296 V HN 0.734 nan 8.190 nan 0.000 0.473 297 H N 2.573 121.291 119.070 -0.587 0.000 2.759 297 H HA 0.721 5.277 4.556 -0.000 0.000 0.354 297 H C -1.034 173.863 175.328 -0.717 0.000 1.074 297 H CA -0.508 55.034 56.048 -0.843 0.000 1.226 297 H CB 1.465 30.123 29.762 -1.840 0.000 1.648 297 H HN 0.437 nan 8.280 nan 0.000 0.529 298 I N 1.699 122.132 120.570 -0.228 0.000 2.693 298 I HA 0.231 4.401 4.170 -0.000 0.000 0.303 298 I C -0.102 176.054 176.117 0.065 0.000 1.025 298 I CA -0.634 60.654 61.300 -0.020 0.000 1.086 298 I CB 1.820 39.854 38.000 0.057 0.000 1.268 298 I HN 0.480 nan 8.210 nan 0.000 0.440 299 Q N 4.871 124.785 119.800 0.191 0.000 2.730 299 Q HA 0.350 4.690 4.340 -0.000 0.000 0.244 299 Q C 1.101 177.184 176.000 0.139 0.000 1.176 299 Q CA -0.277 55.660 55.803 0.223 0.000 1.024 299 Q CB 0.925 29.847 28.738 0.307 0.000 1.215 299 Q HN 0.701 nan 8.270 nan 0.000 0.542 300 L N 0.316 121.595 121.223 0.093 0.000 2.017 300 L HA -0.281 4.059 4.340 -0.000 0.000 0.234 300 L C 1.252 178.165 176.870 0.072 0.000 1.097 300 L CA 1.959 56.839 54.840 0.066 0.000 0.816 300 L CB -0.297 41.760 42.059 -0.004 0.000 0.914 300 L HN 0.427 nan 8.230 nan 0.000 0.444 301 T N -3.035 111.556 114.554 0.061 0.000 2.769 301 T HA 0.223 4.573 4.350 -0.000 0.000 0.306 301 T C -1.675 173.057 174.700 0.053 0.000 1.400 301 T CA -0.700 61.435 62.100 0.059 0.000 1.007 301 T CB 1.784 70.685 68.868 0.054 0.000 1.392 301 T HN 0.257 nan 8.240 nan 0.000 0.500 302 D N 2.510 122.937 120.400 0.046 0.000 3.285 302 D HA 0.197 4.837 4.640 -0.000 0.000 0.273 302 D C -0.205 176.113 176.300 0.029 0.000 1.295 302 D CA -0.162 53.861 54.000 0.038 0.000 0.762 302 D CB 0.477 41.302 40.800 0.041 0.000 1.379 302 D HN 0.541 nan 8.370 nan 0.000 0.612 303 V N 0.302 120.232 119.914 0.028 0.000 2.415 303 V HA 0.461 4.581 4.120 -0.000 0.000 0.267 303 V C 0.466 176.571 176.094 0.018 0.000 1.042 303 V CA -0.339 61.975 62.300 0.022 0.000 1.000 303 V CB 0.958 32.794 31.823 0.023 0.000 1.015 303 V HN 0.109 nan 8.190 nan 0.000 0.478 304 K N 3.778 124.187 120.400 0.015 0.000 2.258 304 K HA 0.413 4.733 4.320 -0.000 0.000 0.236 304 K C 0.250 176.855 176.600 0.009 0.000 1.008 304 K CA -0.946 55.349 56.287 0.012 0.000 0.869 304 K CB 1.033 33.538 32.500 0.010 0.000 1.171 304 K HN 0.932 nan 8.250 nan 0.000 0.447 305 N N 1.183 119.888 118.700 0.008 0.000 2.527 305 N HA -0.208 4.532 4.740 -0.000 0.000 0.293 305 N C -1.623 173.891 175.510 0.007 0.000 1.283 305 N CA 0.422 53.476 53.050 0.006 0.000 0.702 305 N CB -0.232 38.258 38.487 0.005 0.000 0.937 305 N HN 0.310 nan 8.380 nan 0.000 0.536 306 V N 3.077 122.996 119.914 0.008 0.000 3.097 306 V HA 0.190 4.310 4.120 -0.000 0.000 0.263 306 V C -0.998 175.102 176.094 0.008 0.000 1.857 306 V CA -0.904 61.401 62.300 0.008 0.000 0.960 306 V CB 1.253 33.082 31.823 0.009 0.000 1.360 306 V HN 0.301 nan 8.190 nan 0.000 0.456 307 L N 3.837 125.065 121.223 0.008 0.000 2.745 307 L HA 0.312 4.652 4.340 -0.000 0.000 0.273 307 L C 0.701 177.577 176.870 0.010 0.000 1.156 307 L CA 1.259 56.104 54.840 0.008 0.000 0.982 307 L CB -0.186 41.877 42.059 0.007 0.000 1.295 307 L HN 0.826 nan 8.230 nan 0.000 0.483 308 T N 0.000 114.560 114.554 0.010 0.000 3.816 308 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 308 T CA 0.000 62.107 62.100 0.011 0.000 1.349 308 T CB 0.000 68.875 68.868 0.012 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658