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 3fgn_1_D DATA FIRST_RESID 2 DATA SEQUENCE TILVVTGTGT GVGKTVVCAA LASAARQAGI DVAVCKPVQT GTARGDDDLA DATA SEQUENCE EVGRLAGVTQ LAGLARYPQP MAPAAAAEHA GMALPARDQI VRLIADLDRP DATA SEQUENCE GRLTLVEGAG GLLVELAEPG VTLRDVAVDV AAAALVVVTA DLGTLNHTKL DATA SEQUENCE TLEALAAQQV SCAGLVIGSW PDPPGLVAAS NRSALARIAM VRAALPAGAA DATA SEQUENCE SLDAGDFAAM SAAAFDRNWV AGLV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.065 62.100 -0.059 0.000 1.349 2 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 3 I N 3.059 123.609 120.570 -0.033 0.000 2.339 3 I HA 0.649 4.758 4.170 -0.102 0.000 0.290 3 I C -1.322 174.787 176.117 -0.014 0.000 0.994 3 I CA -0.934 60.353 61.300 -0.022 0.000 1.191 3 I CB 1.852 39.845 38.000 -0.012 0.000 1.343 3 I HN 0.248 nan 8.210 nan 0.000 0.458 4 L N 8.000 129.216 121.223 -0.011 0.000 2.343 4 L HA 0.416 4.695 4.340 -0.102 0.000 0.278 4 L C -0.110 176.772 176.870 0.020 0.000 0.996 4 L CA -0.615 54.230 54.840 0.009 0.000 0.831 4 L CB 1.825 43.887 42.059 0.005 0.000 1.232 4 L HN 0.429 nan 8.230 nan 0.000 0.413 5 V N 3.739 123.669 119.914 0.027 0.000 2.614 5 V HA 0.556 4.615 4.120 -0.102 0.000 0.291 5 V C -0.272 175.848 176.094 0.043 0.000 1.049 5 V CA -0.417 61.901 62.300 0.030 0.000 1.038 5 V CB 1.319 33.158 31.823 0.026 0.000 0.980 5 V HN 0.408 nan 8.190 nan 0.000 0.481 6 V N 5.127 125.067 119.914 0.044 0.000 2.334 6 V HA 0.539 4.598 4.120 -0.102 0.000 0.281 6 V C 0.354 176.477 176.094 0.047 0.000 1.016 6 V CA 0.151 62.485 62.300 0.056 0.000 0.832 6 V CB 1.051 32.913 31.823 0.064 0.000 0.999 6 V HN 1.174 nan 8.190 nan 0.000 0.439 7 T N 3.461 118.043 114.554 0.046 0.000 2.924 7 T HA 0.785 5.074 4.350 -0.102 0.000 0.291 7 T C 0.061 174.781 174.700 0.033 0.000 1.045 7 T CA -0.078 62.043 62.100 0.034 0.000 1.015 7 T CB 1.787 70.671 68.868 0.027 0.000 1.103 7 T HN 0.854 nan 8.240 nan 0.000 0.496 8 G N 0.526 109.339 108.800 0.021 0.000 2.420 8 G HA2 0.451 4.350 3.960 -0.102 0.000 0.331 8 G HA3 0.451 4.350 3.960 -0.102 0.000 0.331 8 G C 0.728 175.627 174.900 -0.002 0.000 1.168 8 G CA -0.284 44.825 45.100 0.016 0.000 0.936 8 G HN 0.714 nan 8.290 nan 0.000 0.479 9 T N -0.000 114.554 114.554 0.001 0.000 3.055 9 T HA 0.358 4.646 4.350 -0.102 0.000 0.265 9 T C 1.057 175.690 174.700 -0.111 0.000 1.111 9 T CA 1.486 63.577 62.100 -0.015 0.000 1.118 9 T CB -0.422 68.473 68.868 0.045 0.000 0.909 9 T HN 1.073 nan 8.240 nan 0.000 0.501 10 G N -0.831 107.920 108.800 -0.081 0.000 2.488 10 G HA2 0.414 4.313 3.960 -0.102 0.000 0.301 10 G HA3 0.414 4.313 3.960 -0.102 0.000 0.301 10 G C -1.128 173.743 174.900 -0.048 0.000 1.339 10 G CA -0.550 44.481 45.100 -0.116 0.000 0.803 10 G HN -0.049 nan 8.290 nan 0.000 0.482 11 T N -0.124 114.405 114.554 -0.042 0.000 2.884 11 T HA 0.479 4.767 4.350 -0.102 0.000 0.298 11 T C 1.319 176.021 174.700 0.003 0.000 0.998 11 T CA 2.024 64.115 62.100 -0.015 0.000 1.124 11 T CB 0.377 69.236 68.868 -0.015 0.000 0.931 11 T HN 2.308 nan 8.240 nan 0.000 0.531 12 G N 2.940 111.748 108.800 0.013 0.000 2.225 12 G HA2 -0.195 3.704 3.960 -0.102 0.000 0.264 12 G HA3 -0.195 3.704 3.960 -0.102 0.000 0.264 12 G C 0.696 175.616 174.900 0.033 0.000 1.060 12 G CA 0.209 45.323 45.100 0.023 0.000 0.833 12 G HN 0.695 nan 8.290 nan 0.000 0.498 13 V N -0.420 119.515 119.914 0.035 0.000 3.590 13 V HA 0.491 4.550 4.120 -0.102 0.000 0.265 13 V C 2.036 178.165 176.094 0.058 0.000 1.239 13 V CA 1.863 64.191 62.300 0.046 0.000 1.117 13 V CB 0.057 31.903 31.823 0.038 0.000 0.818 13 V HN 2.144 nan 8.190 nan 0.000 0.451 14 G N 0.620 109.455 108.800 0.058 0.000 2.207 14 G HA2 -0.260 3.639 3.960 -0.102 0.000 0.216 14 G HA3 -0.260 3.639 3.960 -0.102 0.000 0.216 14 G C 0.675 175.625 174.900 0.084 0.000 1.053 14 G CA 0.542 45.686 45.100 0.073 0.000 0.764 14 G HN 0.413 nan 8.290 nan 0.000 0.495 15 K N -0.692 119.751 120.400 0.071 0.000 2.057 15 K HA -0.052 4.207 4.320 -0.102 0.000 0.207 15 K C 2.686 179.339 176.600 0.088 0.000 1.049 15 K CA 2.027 58.359 56.287 0.076 0.000 0.931 15 K CB -0.146 32.388 32.500 0.056 0.000 0.714 15 K HN 0.372 nan 8.250 nan 0.000 0.440 16 T N 0.514 115.114 114.554 0.076 0.000 2.746 16 T HA -0.107 4.182 4.350 -0.102 0.000 0.267 16 T C 1.816 176.581 174.700 0.109 0.000 1.039 16 T CA 1.412 63.555 62.100 0.072 0.000 1.142 16 T CB -0.129 68.767 68.868 0.046 0.000 0.866 16 T HN -0.015 nan 8.240 nan 0.000 0.444 17 V N 1.446 121.442 119.914 0.137 0.000 2.407 17 V HA -0.135 3.924 4.120 -0.102 0.000 0.248 17 V C 2.663 178.931 176.094 0.290 0.000 1.055 17 V CA 1.163 63.602 62.300 0.232 0.000 1.049 17 V CB -0.953 31.006 31.823 0.228 0.000 0.662 17 V HN 0.322 nan 8.190 nan 0.000 0.455 18 V N -0.992 119.052 119.914 0.216 0.000 2.343 18 V HA -0.268 3.791 4.120 -0.102 0.000 0.247 18 V C 2.571 178.806 176.094 0.236 0.000 1.051 18 V CA 2.120 64.568 62.300 0.247 0.000 1.036 18 V CB -0.833 31.111 31.823 0.201 0.000 0.654 18 V HN 0.628 nan 8.190 nan 0.000 0.451 19 C N 0.311 119.710 119.300 0.166 0.000 2.432 19 C HA -0.096 4.303 4.460 -0.102 0.000 0.277 19 C C 3.144 178.217 174.990 0.138 0.000 1.249 19 C CA 0.878 59.967 59.018 0.118 0.000 1.725 19 C CB -1.319 26.467 27.740 0.077 0.000 2.028 19 C HN 0.631 nan 8.230 nan 0.000 0.477 20 A N 0.465 123.392 122.820 0.179 0.000 1.908 20 A HA -0.018 4.241 4.320 -0.102 0.000 0.218 20 A C 2.343 180.196 177.584 0.448 0.000 1.181 20 A CA 2.339 54.509 52.037 0.220 0.000 0.627 20 A CB -0.933 18.120 19.000 0.087 0.000 0.818 20 A HN 0.604 nan 8.150 nan 0.000 0.445 21 A N -0.748 122.382 122.820 0.517 0.000 1.873 21 A HA 0.033 4.292 4.320 -0.102 0.000 0.215 21 A C 2.135 179.906 177.584 0.313 0.000 1.186 21 A CA 1.676 53.955 52.037 0.404 0.000 0.616 21 A CB -0.606 18.583 19.000 0.316 0.000 0.823 21 A HN 0.698 nan 8.150 nan 0.000 0.442 22 L N -0.141 121.161 121.223 0.131 0.000 2.056 22 L HA -0.011 4.268 4.340 -0.102 0.000 0.207 22 L C 2.642 179.424 176.870 -0.147 0.000 1.078 22 L CA 2.101 56.739 54.840 -0.336 0.000 0.749 22 L CB -0.921 40.922 42.059 -0.359 0.000 0.901 22 L HN 0.345 nan 8.230 nan 0.000 0.433 23 A N -1.286 121.528 122.820 -0.009 0.000 1.892 23 A HA -0.286 3.973 4.320 -0.102 0.000 0.218 23 A C 2.558 180.161 177.584 0.031 0.000 1.188 23 A CA 2.290 54.329 52.037 0.004 0.000 0.631 23 A CB -1.309 17.714 19.000 0.038 0.000 0.822 23 A HN 0.572 nan 8.150 nan 0.000 0.447 24 S N -0.477 115.292 115.700 0.115 0.000 2.356 24 S HA -0.024 4.385 4.470 -0.102 0.000 0.223 24 S C 2.181 176.829 174.600 0.080 0.000 1.032 24 S CA 1.625 59.907 58.200 0.138 0.000 1.005 24 S CB -0.534 62.832 63.200 0.277 0.000 0.867 24 S HN 0.893 nan 8.310 nan 0.000 0.449 25 A N 1.187 124.046 122.820 0.064 0.000 1.933 25 A HA 0.231 4.489 4.320 -0.102 0.000 0.218 25 A C 2.437 180.009 177.584 -0.021 0.000 1.175 25 A CA 1.829 53.894 52.037 0.047 0.000 0.628 25 A CB -1.264 17.793 19.000 0.095 0.000 0.814 25 A HN 0.787 nan 8.150 nan 0.000 0.444 26 A N -0.220 122.554 122.820 -0.077 0.000 1.897 26 A HA -0.094 4.165 4.320 -0.102 0.000 0.215 26 A C 2.240 179.794 177.584 -0.051 0.000 1.181 26 A CA 1.275 53.254 52.037 -0.097 0.000 0.620 26 A CB -0.414 18.503 19.000 -0.138 0.000 0.821 26 A HN 0.527 nan 8.150 nan 0.000 0.443 27 R N -0.432 120.054 120.500 -0.023 0.000 2.081 27 R HA -0.131 4.148 4.340 -0.102 0.000 0.235 27 R C 2.256 178.557 176.300 0.001 0.000 1.131 27 R CA 1.577 57.672 56.100 -0.008 0.000 0.960 27 R CB -0.338 29.968 30.300 0.009 0.000 0.856 27 R HN 0.656 nan 8.270 nan 0.000 0.436 28 Q N -0.255 119.553 119.800 0.013 0.000 2.364 28 Q HA -0.014 4.264 4.340 -0.102 0.000 0.207 28 Q C 1.302 177.308 176.000 0.009 0.000 0.970 28 Q CA 1.045 56.860 55.803 0.020 0.000 0.888 28 Q CB 0.261 29.021 28.738 0.036 0.000 0.951 28 Q HN 0.300 nan 8.270 nan 0.000 0.469 29 A N -0.194 122.623 122.820 -0.005 0.000 2.379 29 A HA 0.411 4.670 4.320 -0.102 0.000 0.236 29 A C 1.175 178.746 177.584 -0.021 0.000 1.272 29 A CA 0.452 52.481 52.037 -0.013 0.000 0.886 29 A CB -0.034 18.951 19.000 -0.025 0.000 0.962 29 A HN 0.349 nan 8.150 nan 0.000 0.504 30 G N -0.371 108.418 108.800 -0.018 0.000 2.160 30 G HA2 -0.209 3.689 3.960 -0.102 0.000 0.244 30 G HA3 -0.209 3.689 3.960 -0.102 0.000 0.244 30 G C -0.083 174.799 174.900 -0.031 0.000 1.022 30 G CA 0.361 45.449 45.100 -0.020 0.000 0.741 30 G HN 0.494 nan 8.290 nan 0.000 0.508 31 I N 0.431 120.977 120.570 -0.040 0.000 2.377 31 I HA 0.302 4.411 4.170 -0.102 0.000 0.293 31 I C 0.037 176.127 176.117 -0.044 0.000 0.987 31 I CA -0.946 60.322 61.300 -0.052 0.000 1.185 31 I CB 1.531 39.483 38.000 -0.080 0.000 1.341 31 I HN 0.049 nan 8.210 nan 0.000 0.455 32 D N 5.652 126.028 120.400 -0.040 0.000 2.390 32 D HA 0.264 4.843 4.640 -0.102 0.000 0.249 32 D C -0.911 175.365 176.300 -0.041 0.000 1.144 32 D CA 0.294 54.274 54.000 -0.034 0.000 0.880 32 D CB 1.001 41.784 40.800 -0.029 0.000 1.182 32 D HN 0.090 nan 8.370 nan 0.000 0.451 33 V N 2.904 122.797 119.914 -0.034 0.000 2.531 33 V HA 0.738 4.797 4.120 -0.102 0.000 0.301 33 V C 0.089 176.168 176.094 -0.026 0.000 1.034 33 V CA -0.929 61.349 62.300 -0.037 0.000 0.865 33 V CB 1.364 33.165 31.823 -0.036 0.000 0.995 33 V HN 0.751 nan 8.190 nan 0.000 0.424 34 A N 4.324 127.129 122.820 -0.026 0.000 2.340 34 A HA 0.934 5.193 4.320 -0.102 0.000 0.331 34 A C -0.933 176.642 177.584 -0.015 0.000 1.140 34 A CA -0.615 51.411 52.037 -0.018 0.000 0.801 34 A CB 1.799 20.788 19.000 -0.017 0.000 1.234 34 A HN 0.695 nan 8.150 nan 0.000 0.469 35 V N 0.889 120.798 119.914 -0.009 0.000 2.487 35 V HA 0.433 4.492 4.120 -0.102 0.000 0.298 35 V C -0.502 175.591 176.094 -0.002 0.000 1.028 35 V CA -0.624 61.674 62.300 -0.003 0.000 0.860 35 V CB 1.228 33.052 31.823 0.001 0.000 0.991 35 V HN 1.031 nan 8.190 nan 0.000 0.427 36 C N 5.806 125.107 119.300 0.002 0.000 2.298 36 C HA 0.712 5.111 4.460 -0.102 0.000 0.323 36 C C 0.004 175.000 174.990 0.009 0.000 1.284 36 C CA -0.773 58.247 59.018 0.003 0.000 1.577 36 C CB 0.302 28.043 27.740 0.002 0.000 2.249 36 C HN 0.982 nan 8.230 nan 0.000 0.497 37 K N 8.048 128.454 120.400 0.010 0.000 2.484 37 K HA 0.404 4.663 4.320 -0.102 0.000 0.226 37 K C -1.576 175.035 176.600 0.018 0.000 1.031 37 K CA -1.357 54.939 56.287 0.016 0.000 1.026 37 K CB 1.051 33.560 32.500 0.016 0.000 1.412 37 K HN 0.484 nan 8.250 nan 0.000 0.492 38 P HA -0.171 nan 4.420 nan 0.000 0.216 38 P C -0.167 177.157 177.300 0.040 0.000 1.153 38 P CA 0.783 63.899 63.100 0.026 0.000 0.858 38 P CB 0.200 31.917 31.700 0.029 0.000 0.789 39 V N 0.213 120.161 119.914 0.056 0.000 2.483 39 V HA 0.354 4.413 4.120 -0.102 0.000 0.297 39 V C -0.307 175.839 176.094 0.087 0.000 1.027 39 V CA -0.639 61.718 62.300 0.096 0.000 0.855 39 V CB 1.648 33.553 31.823 0.136 0.000 0.995 39 V HN -0.058 nan 8.190 nan 0.000 0.424 40 Q N 3.455 123.307 119.800 0.085 0.000 2.312 40 Q HA 0.746 5.024 4.340 -0.102 0.000 0.263 40 Q C -0.155 175.918 176.000 0.121 0.000 0.995 40 Q CA -0.222 55.623 55.803 0.069 0.000 0.853 40 Q CB 2.042 30.795 28.738 0.026 0.000 1.300 40 Q HN 0.985 nan 8.270 nan 0.000 0.448 41 T N -0.413 114.201 114.554 0.100 0.000 2.883 41 T HA 0.732 5.021 4.350 -0.102 0.000 0.284 41 T C 0.607 175.340 174.700 0.055 0.000 1.041 41 T CA -0.372 61.794 62.100 0.111 0.000 1.007 41 T CB 1.268 70.187 68.868 0.086 0.000 1.220 41 T HN 1.284 nan 8.240 nan 0.000 0.552 42 G N 0.385 109.209 108.800 0.041 0.000 2.198 42 G HA2 -0.311 3.588 3.960 -0.102 0.000 0.260 42 G HA3 -0.311 3.588 3.960 -0.102 0.000 0.260 42 G C 0.792 175.699 174.900 0.011 0.000 1.025 42 G CA 1.249 46.358 45.100 0.015 0.000 0.769 42 G HN 1.607 nan 8.290 nan 0.000 0.507 43 T N -3.251 111.313 114.554 0.016 0.000 2.951 43 T HA 0.343 4.631 4.350 -0.102 0.000 0.268 43 T C 2.552 177.251 174.700 -0.002 0.000 1.073 43 T CA 1.591 63.694 62.100 0.004 0.000 1.134 43 T CB -0.176 68.689 68.868 -0.005 0.000 0.884 43 T HN 1.392 nan 8.240 nan 0.000 0.479 44 A N 3.138 125.957 122.820 -0.001 0.000 1.948 44 A HA -0.154 4.105 4.320 -0.102 0.000 0.220 44 A C 2.498 180.079 177.584 -0.005 0.000 1.177 44 A CA 1.755 53.790 52.037 -0.004 0.000 0.636 44 A CB -0.707 18.288 19.000 -0.008 0.000 0.815 44 A HN 0.782 nan 8.150 nan 0.000 0.449 45 R N -1.832 118.665 120.500 -0.005 0.000 2.297 45 R HA 0.313 4.591 4.340 -0.102 0.000 0.197 45 R C 1.120 177.418 176.300 -0.003 0.000 0.943 45 R CA 1.025 57.123 56.100 -0.004 0.000 1.038 45 R CB -0.253 30.045 30.300 -0.004 0.000 0.957 45 R HN 0.812 nan 8.270 nan 0.000 0.484 46 G N 0.887 109.685 108.800 -0.003 0.000 2.192 46 G HA2 -0.187 3.712 3.960 -0.102 0.000 0.193 46 G HA3 -0.187 3.712 3.960 -0.102 0.000 0.193 46 G C -0.946 173.951 174.900 -0.004 0.000 0.999 46 G CA -0.149 44.948 45.100 -0.005 0.000 0.659 46 G HN 0.365 nan 8.290 nan 0.000 0.503 47 D N 1.504 121.903 120.400 -0.001 0.000 2.451 47 D HA 0.442 5.021 4.640 -0.102 0.000 0.254 47 D C -0.225 176.075 176.300 -0.001 0.000 1.204 47 D CA 0.891 54.892 54.000 0.002 0.000 0.896 47 D CB 1.036 41.841 40.800 0.008 0.000 1.136 47 D HN 0.186 nan 8.370 nan 0.000 0.499 48 D N 1.957 122.355 120.400 -0.004 0.000 2.328 48 D HA 0.088 4.667 4.640 -0.102 0.000 0.243 48 D C -0.028 176.267 176.300 -0.008 0.000 1.324 48 D CA -0.477 53.518 54.000 -0.007 0.000 0.966 48 D CB 0.743 41.535 40.800 -0.013 0.000 1.324 48 D HN -0.003 nan 8.370 nan 0.000 0.549 49 D N 2.167 122.566 120.400 -0.001 0.000 2.144 49 D HA -0.116 4.463 4.640 -0.102 0.000 0.200 49 D C 2.012 178.308 176.300 -0.007 0.000 0.978 49 D CA 0.366 54.367 54.000 0.000 0.000 0.833 49 D CB 0.511 41.318 40.800 0.012 0.000 0.961 49 D HN 0.323 nan 8.370 nan 0.000 0.470 50 L N 1.250 122.468 121.223 -0.007 0.000 2.012 50 L HA -0.115 4.164 4.340 -0.102 0.000 0.210 50 L C 2.451 179.308 176.870 -0.021 0.000 1.073 50 L CA 1.287 56.121 54.840 -0.011 0.000 0.748 50 L CB -1.377 40.676 42.059 -0.010 0.000 0.891 50 L HN -0.057 nan 8.230 nan 0.000 0.431 51 A N -0.940 121.866 122.820 -0.023 0.000 1.908 51 A HA -0.226 4.033 4.320 -0.102 0.000 0.218 51 A C 2.184 179.741 177.584 -0.044 0.000 1.181 51 A CA 1.709 53.728 52.037 -0.030 0.000 0.627 51 A CB -0.457 18.527 19.000 -0.026 0.000 0.818 51 A HN 0.545 nan 8.150 nan 0.000 0.445 52 E N -0.382 119.790 120.200 -0.047 0.000 2.106 52 E HA -0.115 4.174 4.350 -0.102 0.000 0.192 52 E C 2.027 178.563 176.600 -0.106 0.000 0.984 52 E CA 1.270 57.625 56.400 -0.075 0.000 0.806 52 E CB -0.290 29.375 29.700 -0.058 0.000 0.750 52 E HN 0.440 nan 8.360 nan 0.000 0.458 53 V N 1.064 120.937 119.914 -0.068 0.000 2.295 53 V HA -0.203 3.856 4.120 -0.102 0.000 0.246 53 V C 2.425 178.478 176.094 -0.069 0.000 1.049 53 V CA 1.989 64.252 62.300 -0.062 0.000 1.024 53 V CB -1.124 30.688 31.823 -0.018 0.000 0.648 53 V HN 0.386 nan 8.190 nan 0.000 0.447 54 G N -0.081 108.688 108.800 -0.052 0.000 2.491 54 G HA2 -0.359 3.539 3.960 -0.102 0.000 0.218 54 G HA3 -0.359 3.539 3.960 -0.102 0.000 0.218 54 G C 1.719 176.582 174.900 -0.062 0.000 1.180 54 G CA 1.282 46.355 45.100 -0.045 0.000 0.774 54 G HN 0.465 nan 8.290 nan 0.000 0.562 55 R N -0.067 120.383 120.500 -0.083 0.000 2.066 55 R HA 0.106 4.385 4.340 -0.102 0.000 0.232 55 R C 2.595 178.806 176.300 -0.148 0.000 1.131 55 R CA 1.117 57.160 56.100 -0.095 0.000 0.955 55 R CB -0.353 29.892 30.300 -0.092 0.000 0.851 55 R HN 0.406 nan 8.270 nan 0.000 0.432 56 L N -0.361 120.703 121.223 -0.265 0.000 2.109 56 L HA 0.020 4.299 4.340 -0.102 0.000 0.207 56 L C 2.239 178.937 176.870 -0.286 0.000 1.086 56 L CA 1.190 55.720 54.840 -0.516 0.000 0.760 56 L CB -0.132 41.261 42.059 -1.110 0.000 0.910 56 L HN 0.333 nan 8.230 nan 0.000 0.437 57 A N -1.371 121.373 122.820 -0.127 0.000 2.324 57 A HA 0.412 4.671 4.320 -0.102 0.000 0.220 57 A C 1.619 179.216 177.584 0.022 0.000 1.209 57 A CA 0.588 52.642 52.037 0.028 0.000 0.918 57 A CB 0.315 19.356 19.000 0.068 0.000 0.959 57 A HN 0.402 nan 8.150 nan 0.000 0.507 58 G N -0.461 108.333 108.800 -0.011 0.000 2.153 58 G HA2 -0.205 3.694 3.960 -0.102 0.000 0.252 58 G HA3 -0.205 3.694 3.960 -0.102 0.000 0.252 58 G C 0.251 175.148 174.900 -0.004 0.000 0.994 58 G CA 0.244 45.341 45.100 -0.004 0.000 0.698 58 G HN 0.842 nan 8.290 nan 0.000 0.521 59 V N 0.124 120.034 119.914 -0.007 0.000 2.655 59 V HA 0.437 4.495 4.120 -0.102 0.000 0.300 59 V C 1.489 177.576 176.094 -0.012 0.000 1.044 59 V CA 1.262 63.557 62.300 -0.007 0.000 1.095 59 V CB 1.411 33.230 31.823 -0.006 0.000 0.952 59 V HN 0.364 nan 8.190 nan 0.000 0.485 60 T N 1.472 116.020 114.554 -0.011 0.000 3.026 60 T HA 0.060 4.348 4.350 -0.102 0.000 0.245 60 T C 0.706 175.399 174.700 -0.012 0.000 1.004 60 T CA 0.104 62.197 62.100 -0.011 0.000 1.069 60 T CB 0.172 69.034 68.868 -0.010 0.000 1.005 60 T HN 0.626 nan 8.240 nan 0.000 0.472 61 Q N 2.272 122.065 119.800 -0.012 0.000 2.423 61 Q HA 0.371 4.650 4.340 -0.102 0.000 0.235 61 Q C -1.307 174.686 176.000 -0.011 0.000 1.100 61 Q CA 0.010 55.806 55.803 -0.012 0.000 0.908 61 Q CB 0.620 29.350 28.738 -0.013 0.000 1.312 61 Q HN 0.183 nan 8.270 nan 0.000 0.497 62 L N 2.042 123.259 121.223 -0.011 0.000 2.415 62 L HA 0.592 4.871 4.340 -0.102 0.000 0.268 62 L C -0.713 176.151 176.870 -0.010 0.000 0.984 62 L CA -0.690 54.144 54.840 -0.010 0.000 0.853 62 L CB 1.550 43.601 42.059 -0.012 0.000 1.215 62 L HN 0.487 nan 8.230 nan 0.000 0.419 63 A N 2.183 124.998 122.820 -0.007 0.000 2.331 63 A HA 0.985 5.244 4.320 -0.102 0.000 0.320 63 A C 0.020 177.601 177.584 -0.005 0.000 1.138 63 A CA 0.006 52.039 52.037 -0.007 0.000 0.790 63 A CB 1.505 20.501 19.000 -0.006 0.000 1.206 63 A HN 0.730 nan 8.150 nan 0.000 0.470 64 G N -0.302 108.494 108.800 -0.007 0.000 2.695 64 G HA2 0.533 4.431 3.960 -0.102 0.000 0.290 64 G HA3 0.533 4.431 3.960 -0.102 0.000 0.290 64 G C -0.666 174.227 174.900 -0.011 0.000 1.410 64 G CA -0.345 44.752 45.100 -0.006 0.000 0.844 64 G HN 0.509 nan 8.290 nan 0.000 0.478 65 L N -0.232 120.986 121.223 -0.009 0.000 2.730 65 L HA 0.673 4.952 4.340 -0.102 0.000 0.236 65 L C 1.132 177.979 176.870 -0.038 0.000 1.061 65 L CA 0.901 55.733 54.840 -0.013 0.000 0.898 65 L CB 0.340 42.402 42.059 0.006 0.000 1.270 65 L HN 0.893 nan 8.230 nan 0.000 0.500 66 A N -0.207 122.583 122.820 -0.049 0.000 2.574 66 A HA 0.814 5.073 4.320 -0.102 0.000 0.297 66 A C -0.962 176.515 177.584 -0.178 0.000 1.062 66 A CA -0.569 51.379 52.037 -0.148 0.000 0.686 66 A CB 1.373 20.310 19.000 -0.104 0.000 1.285 66 A HN 0.068 nan 8.150 nan 0.000 0.403 67 R N 0.822 121.113 120.500 -0.349 0.000 2.514 67 R HA 0.531 4.810 4.340 -0.102 0.000 0.296 67 R C -2.015 174.036 176.300 -0.415 0.000 1.012 67 R CA -0.383 55.575 56.100 -0.237 0.000 0.897 67 R CB 1.819 32.040 30.300 -0.132 0.000 1.184 67 R HN 0.676 nan 8.270 nan 0.000 0.440 68 Y N 2.394 122.692 120.300 -0.003 0.000 2.377 68 Y HA 0.306 4.794 4.550 -0.103 0.000 0.339 68 Y C -1.495 174.395 175.900 -0.018 0.000 1.011 68 Y CA -2.390 55.708 58.100 -0.005 0.000 1.093 68 Y CB 1.556 40.015 38.460 -0.002 0.000 1.201 68 Y HN 0.426 nan 8.280 nan 0.000 0.455 69 P HA -0.088 nan 4.420 nan 0.000 0.220 69 P C -0.165 177.138 177.300 0.004 0.000 1.152 69 P CA 1.037 64.160 63.100 0.038 0.000 0.812 69 P CB 0.491 32.206 31.700 0.025 0.000 0.792 70 Q N 1.171 120.958 119.800 -0.023 0.000 2.314 70 Q HA 0.145 4.424 4.340 -0.102 0.000 0.258 70 Q C -1.926 174.043 176.000 -0.052 0.000 0.954 70 Q CA -1.719 54.018 55.803 -0.111 0.000 0.890 70 Q CB 0.121 28.690 28.738 -0.281 0.000 1.210 70 Q HN 0.226 nan 8.270 nan 0.000 0.410 71 P HA 0.073 nan 4.420 nan 0.000 0.220 71 P C -0.628 176.652 177.300 -0.032 0.000 1.806 71 P CA 0.374 63.457 63.100 -0.028 0.000 0.976 71 P CB -0.219 31.466 31.700 -0.024 0.000 1.952 72 M N -1.180 118.398 119.600 -0.037 0.000 2.745 72 M HA 0.773 5.192 4.480 -0.102 0.000 0.290 72 M C -0.392 175.885 176.300 -0.039 0.000 1.262 72 M CA -1.552 53.726 55.300 -0.038 0.000 0.795 72 M CB 1.234 33.806 32.600 -0.046 0.000 1.758 72 M HN -0.160 nan 8.290 nan 0.000 0.461 73 A N 0.932 123.727 122.820 -0.041 0.000 2.531 73 A HA 0.328 4.587 4.320 -0.102 0.000 0.236 73 A C -1.868 175.666 177.584 -0.084 0.000 1.062 73 A CA -0.788 51.222 52.037 -0.046 0.000 0.760 73 A CB -0.905 18.071 19.000 -0.040 0.000 0.995 73 A HN 0.696 nan 8.150 nan 0.000 0.501 74 P HA -0.323 nan 4.420 nan 0.000 0.218 74 P C 1.713 178.855 177.300 -0.263 0.000 1.165 74 P CA 3.002 66.004 63.100 -0.163 0.000 0.922 74 P CB 0.043 31.699 31.700 -0.072 0.000 0.794 75 A N -0.922 121.804 122.820 -0.156 0.000 1.978 75 A HA -0.123 4.136 4.320 -0.102 0.000 0.220 75 A C 2.285 179.788 177.584 -0.135 0.000 1.170 75 A CA 2.234 54.187 52.037 -0.140 0.000 0.636 75 A CB -1.478 17.477 19.000 -0.076 0.000 0.810 75 A HN 0.248 nan 8.150 nan 0.000 0.448 76 A N -0.397 122.357 122.820 -0.110 0.000 1.898 76 A HA 0.330 4.589 4.320 -0.102 0.000 0.214 76 A C 2.479 180.018 177.584 -0.075 0.000 1.183 76 A CA 1.563 53.560 52.037 -0.067 0.000 0.622 76 A CB -0.941 18.036 19.000 -0.038 0.000 0.824 76 A HN 0.980 nan 8.150 nan 0.000 0.444 77 A N 0.101 122.829 122.820 -0.152 0.000 1.933 77 A HA 0.136 4.394 4.320 -0.102 0.000 0.218 77 A C 2.465 179.897 177.584 -0.254 0.000 1.175 77 A CA 2.115 54.051 52.037 -0.167 0.000 0.628 77 A CB -0.936 17.960 19.000 -0.174 0.000 0.814 77 A HN 0.994 nan 8.150 nan 0.000 0.444 78 A N -0.728 121.764 122.820 -0.546 0.000 1.898 78 A HA -0.149 4.110 4.320 -0.102 0.000 0.216 78 A C 2.091 179.617 177.584 -0.096 0.000 1.181 78 A CA 1.712 53.463 52.037 -0.477 0.000 0.620 78 A CB -0.443 18.251 19.000 -0.510 0.000 0.819 78 A HN 0.505 nan 8.150 nan 0.000 0.442 79 E N -0.319 119.836 120.200 -0.075 0.000 2.077 79 E HA -0.261 4.028 4.350 -0.102 0.000 0.193 79 E C 1.797 178.413 176.600 0.027 0.000 0.989 79 E CA 1.756 58.147 56.400 -0.015 0.000 0.800 79 E CB -0.428 29.260 29.700 -0.021 0.000 0.746 79 E HN 0.842 nan 8.360 nan 0.000 0.452 80 H N -0.214 118.835 119.070 -0.035 0.000 2.353 80 H HA -0.057 4.438 4.556 -0.102 0.000 0.300 80 H C 1.858 177.198 175.328 0.021 0.000 1.090 80 H CA 2.154 58.198 56.048 -0.006 0.000 1.327 80 H CB -0.023 29.736 29.762 -0.006 0.000 1.383 80 H HN 0.218 nan 8.280 nan 0.000 0.508 81 A N -0.297 122.667 122.820 0.241 0.000 2.015 81 A HA 0.088 4.347 4.320 -0.102 0.000 0.219 81 A C 2.124 179.782 177.584 0.122 0.000 1.163 81 A CA 1.268 53.439 52.037 0.223 0.000 0.646 81 A CB -0.883 18.308 19.000 0.318 0.000 0.806 81 A HN 0.840 nan 8.150 nan 0.000 0.448 82 G N -2.420 106.426 108.800 0.077 0.000 2.137 82 G HA2 -0.224 3.675 3.960 -0.102 0.000 0.237 82 G HA3 -0.224 3.675 3.960 -0.102 0.000 0.237 82 G C -0.007 174.933 174.900 0.066 0.000 1.002 82 G CA 0.502 45.629 45.100 0.044 0.000 0.702 82 G HN 0.455 nan 8.290 nan 0.000 0.515 83 M N 0.124 119.790 119.600 0.111 0.000 2.393 83 M HA 0.673 5.092 4.480 -0.102 0.000 0.299 83 M C 0.453 176.844 176.300 0.151 0.000 1.103 83 M CA -0.305 55.078 55.300 0.138 0.000 0.910 83 M CB 2.256 34.967 32.600 0.185 0.000 1.659 83 M HN 0.480 nan 8.290 nan 0.000 0.445 84 A N 3.103 125.989 122.820 0.111 0.000 2.327 84 A HA 0.639 4.897 4.320 -0.102 0.000 0.255 84 A C -0.234 177.442 177.584 0.153 0.000 1.099 84 A CA -0.375 51.714 52.037 0.086 0.000 0.801 84 A CB 0.291 19.324 19.000 0.056 0.000 1.062 84 A HN 0.861 nan 8.150 nan 0.000 0.496 85 L N 0.649 121.930 121.223 0.096 0.000 2.466 85 L HA 0.274 4.553 4.340 -0.102 0.000 0.257 85 L C -1.839 175.098 176.870 0.112 0.000 1.189 85 L CA -1.706 53.214 54.840 0.134 0.000 0.813 85 L CB 0.089 42.176 42.059 0.046 0.000 1.118 85 L HN 0.458 nan 8.230 nan 0.000 0.471 86 P HA 0.050 nan 4.420 nan 0.000 0.270 86 P C -0.969 176.358 177.300 0.046 0.000 1.227 86 P CA -0.263 62.877 63.100 0.067 0.000 0.788 86 P CB 0.448 32.183 31.700 0.059 0.000 0.926 87 A N 1.502 124.341 122.820 0.032 0.000 2.322 87 A HA 0.215 4.474 4.320 -0.102 0.000 0.269 87 A C 1.682 179.278 177.584 0.020 0.000 1.094 87 A CA -0.393 51.658 52.037 0.024 0.000 0.807 87 A CB 0.003 19.014 19.000 0.018 0.000 1.047 87 A HN 0.628 nan 8.150 nan 0.000 0.487 88 R N 0.303 120.813 120.500 0.016 0.000 2.117 88 R HA -0.197 4.082 4.340 -0.102 0.000 0.243 88 R C 1.238 177.546 176.300 0.012 0.000 1.143 88 R CA 2.359 58.467 56.100 0.014 0.000 0.968 88 R CB -0.329 29.977 30.300 0.011 0.000 0.863 88 R HN 0.939 nan 8.270 nan 0.000 0.444 89 D N -0.133 120.274 120.400 0.011 0.000 2.144 89 D HA -0.214 4.365 4.640 -0.102 0.000 0.200 89 D C 1.669 177.974 176.300 0.008 0.000 0.978 89 D CA 1.037 55.042 54.000 0.008 0.000 0.833 89 D CB -0.474 40.330 40.800 0.007 0.000 0.961 89 D HN 0.450 nan 8.370 nan 0.000 0.470 90 Q N 0.391 120.198 119.800 0.011 0.000 2.096 90 Q HA -0.084 4.195 4.340 -0.102 0.000 0.204 90 Q C 2.668 178.674 176.000 0.010 0.000 0.982 90 Q CA 1.014 56.823 55.803 0.010 0.000 0.850 90 Q CB -0.033 28.713 28.738 0.013 0.000 0.901 90 Q HN 0.405 nan 8.270 nan 0.000 0.422 91 I N 0.428 121.006 120.570 0.013 0.000 2.202 91 I HA -0.216 3.893 4.170 -0.102 0.000 0.242 91 I C 2.481 178.604 176.117 0.009 0.000 1.091 91 I CA 1.018 62.326 61.300 0.013 0.000 1.368 91 I CB -0.489 37.522 38.000 0.018 0.000 1.058 91 I HN 0.141 nan 8.210 nan 0.000 0.410 92 V N -0.684 119.235 119.914 0.008 0.000 2.358 92 V HA -0.195 3.864 4.120 -0.102 0.000 0.246 92 V C 2.442 178.538 176.094 0.004 0.000 1.047 92 V CA 1.378 63.682 62.300 0.006 0.000 1.035 92 V CB -0.945 30.881 31.823 0.006 0.000 0.658 92 V HN 0.305 nan 8.190 nan 0.000 0.452 93 R N -0.073 120.430 120.500 0.004 0.000 2.092 93 R HA 0.022 4.301 4.340 -0.102 0.000 0.231 93 R C 2.286 178.586 176.300 0.000 0.000 1.119 93 R CA 1.639 57.740 56.100 0.002 0.000 0.970 93 R CB -0.572 29.729 30.300 0.002 0.000 0.864 93 R HN 0.540 nan 8.270 nan 0.000 0.440 94 L N 1.109 122.333 121.223 0.002 0.000 1.994 94 L HA -0.127 4.152 4.340 -0.102 0.000 0.208 94 L C 1.965 178.834 176.870 -0.001 0.000 1.071 94 L CA 1.696 56.537 54.840 0.000 0.000 0.745 94 L CB -0.271 41.789 42.059 0.002 0.000 0.892 94 L HN 0.087 nan 8.230 nan 0.000 0.431 95 I N -0.270 120.300 120.570 0.000 0.000 2.226 95 I HA -0.291 3.818 4.170 -0.102 0.000 0.245 95 I C 2.562 178.676 176.117 -0.004 0.000 1.100 95 I CA 1.278 62.577 61.300 -0.001 0.000 1.374 95 I CB -0.607 37.393 38.000 0.001 0.000 1.057 95 I HN 0.381 nan 8.210 nan 0.000 0.413 96 A N -0.043 122.775 122.820 -0.003 0.000 1.969 96 A HA -0.198 4.060 4.320 -0.102 0.000 0.218 96 A C 1.941 179.521 177.584 -0.006 0.000 1.169 96 A CA 1.679 53.713 52.037 -0.005 0.000 0.635 96 A CB -0.447 18.552 19.000 -0.003 0.000 0.810 96 A HN 0.332 nan 8.150 nan 0.000 0.445 97 D N -0.163 120.233 120.400 -0.005 0.000 2.269 97 D HA -0.034 4.544 4.640 -0.102 0.000 0.208 97 D C 1.813 178.108 176.300 -0.008 0.000 0.963 97 D CA 0.614 54.610 54.000 -0.006 0.000 0.864 97 D CB -0.077 40.720 40.800 -0.005 0.000 0.936 97 D HN 0.442 nan 8.370 nan 0.000 0.505 98 L N 0.328 121.546 121.223 -0.009 0.000 2.156 98 L HA -0.068 4.211 4.340 -0.102 0.000 0.208 98 L C 0.702 177.563 176.870 -0.014 0.000 1.095 98 L CA 0.249 55.083 54.840 -0.011 0.000 0.770 98 L CB -0.091 41.962 42.059 -0.010 0.000 0.914 98 L HN -0.145 nan 8.230 nan 0.000 0.439 99 D N 0.983 121.375 120.400 -0.014 0.000 2.434 99 D HA 0.058 4.637 4.640 -0.102 0.000 0.252 99 D C -0.135 176.155 176.300 -0.018 0.000 1.185 99 D CA 0.383 54.373 54.000 -0.017 0.000 0.886 99 D CB 0.558 41.348 40.800 -0.016 0.000 1.148 99 D HN -0.071 nan 8.370 nan 0.000 0.483 100 R N 3.956 124.444 120.500 -0.021 0.000 2.807 100 R HA 0.434 4.713 4.340 -0.102 0.000 0.276 100 R C -2.472 173.813 176.300 -0.024 0.000 0.979 100 R CA -1.991 54.097 56.100 -0.021 0.000 0.928 100 R CB 1.232 31.520 30.300 -0.020 0.000 1.191 100 R HN 0.355 nan 8.270 nan 0.000 0.471 101 P HA 0.040 nan 4.420 nan 0.000 0.264 101 P C 0.658 177.941 177.300 -0.029 0.000 1.193 101 P CA 0.774 63.859 63.100 -0.025 0.000 0.763 101 P CB 0.441 32.129 31.700 -0.020 0.000 0.810 102 G N 1.861 110.640 108.800 -0.035 0.000 2.184 102 G HA2 -0.293 3.606 3.960 -0.102 0.000 0.264 102 G HA3 -0.293 3.606 3.960 -0.102 0.000 0.264 102 G C 0.264 175.136 174.900 -0.047 0.000 0.975 102 G CA 0.157 45.233 45.100 -0.041 0.000 0.642 102 G HN 0.740 nan 8.290 nan 0.000 0.536 103 R N -0.014 120.459 120.500 -0.046 0.000 2.393 103 R HA 0.695 4.974 4.340 -0.102 0.000 0.310 103 R C -0.051 176.213 176.300 -0.060 0.000 0.968 103 R CA -0.956 55.115 56.100 -0.048 0.000 0.867 103 R CB 0.667 30.945 30.300 -0.037 0.000 1.124 103 R HN 0.137 nan 8.270 nan 0.000 0.450 104 L N 4.512 125.692 121.223 -0.072 0.000 2.260 104 L HA 0.356 4.635 4.340 -0.102 0.000 0.289 104 L C -0.954 175.879 176.870 -0.062 0.000 1.057 104 L CA -0.031 54.758 54.840 -0.085 0.000 0.811 104 L CB 1.597 43.585 42.059 -0.118 0.000 1.184 104 L HN 0.801 nan 8.230 nan 0.000 0.429 105 T N 6.350 120.874 114.554 -0.051 0.000 2.772 105 T HA 0.460 4.749 4.350 -0.102 0.000 0.288 105 T C 0.004 174.688 174.700 -0.027 0.000 0.994 105 T CA -0.364 61.716 62.100 -0.034 0.000 0.951 105 T CB 0.932 69.785 68.868 -0.025 0.000 0.933 105 T HN 0.387 nan 8.240 nan 0.000 0.447 106 L N 3.282 124.492 121.223 -0.021 0.000 2.307 106 L HA 0.652 4.931 4.340 -0.102 0.000 0.282 106 L C -0.365 176.507 176.870 0.003 0.000 1.051 106 L CA -1.126 53.710 54.840 -0.007 0.000 0.804 106 L CB 1.444 43.502 42.059 -0.003 0.000 1.197 106 L HN 0.302 nan 8.230 nan 0.000 0.431 107 V N 2.347 122.267 119.914 0.011 0.000 2.326 107 V HA 0.210 4.268 4.120 -0.102 0.000 0.281 107 V C 0.042 176.149 176.094 0.022 0.000 1.015 107 V CA -0.593 61.715 62.300 0.014 0.000 0.823 107 V CB 1.361 33.191 31.823 0.013 0.000 1.009 107 V HN 0.733 nan 8.190 nan 0.000 0.436 108 E N 3.508 123.722 120.200 0.024 0.000 2.194 108 E HA 0.500 4.789 4.350 -0.102 0.000 0.284 108 E C 0.649 177.266 176.600 0.027 0.000 1.035 108 E CA -0.191 56.227 56.400 0.029 0.000 0.836 108 E CB 1.298 31.017 29.700 0.031 0.000 1.070 108 E HN 0.802 nan 8.360 nan 0.000 0.401 109 G N 2.570 111.387 108.800 0.027 0.000 2.588 109 G HA2 0.442 4.341 3.960 -0.102 0.000 0.278 109 G HA3 0.442 4.341 3.960 -0.102 0.000 0.278 109 G C -0.787 174.128 174.900 0.025 0.000 1.307 109 G CA -0.128 44.987 45.100 0.024 0.000 1.016 109 G HN 0.588 nan 8.290 nan 0.000 0.503 110 A N -0.456 122.376 122.820 0.021 0.000 2.399 110 A HA 0.734 4.993 4.320 -0.102 0.000 0.327 110 A C 0.846 178.435 177.584 0.009 0.000 1.367 110 A CA 0.721 52.770 52.037 0.020 0.000 0.842 110 A CB -0.126 18.890 19.000 0.026 0.000 1.142 110 A HN 2.534 nan 8.150 nan 0.000 0.495 111 G N 1.745 110.550 108.800 0.008 0.000 2.498 111 G HA2 0.207 4.106 3.960 -0.102 0.000 0.251 111 G HA3 0.207 4.106 3.960 -0.102 0.000 0.251 111 G C 0.724 175.620 174.900 -0.007 0.000 1.170 111 G CA 0.052 45.151 45.100 -0.003 0.000 0.944 111 G HN 1.875 nan 8.290 nan 0.000 0.567 112 G N -1.281 107.507 108.800 -0.020 0.000 2.588 112 G HA2 0.599 4.497 3.960 -0.102 0.000 0.281 112 G HA3 0.599 4.497 3.960 -0.102 0.000 0.281 112 G C 1.149 176.042 174.900 -0.011 0.000 1.236 112 G CA 0.402 45.487 45.100 -0.024 0.000 0.969 112 G HN 1.473 nan 8.290 nan 0.000 0.504 113 L N -0.727 120.491 121.223 -0.008 0.000 2.141 113 L HA 0.153 4.432 4.340 -0.102 0.000 0.209 113 L C 2.048 178.918 176.870 0.001 0.000 1.094 113 L CA 1.525 56.365 54.840 0.001 0.000 0.763 113 L CB -0.182 41.880 42.059 0.006 0.000 0.908 113 L HN 0.440 nan 8.230 nan 0.000 0.437 114 L N -1.008 120.213 121.223 -0.005 0.000 2.728 114 L HA 0.208 4.487 4.340 -0.102 0.000 0.238 114 L C 0.296 177.162 176.870 -0.007 0.000 1.143 114 L CA -0.596 54.242 54.840 -0.004 0.000 0.937 114 L CB 0.223 42.280 42.059 -0.003 0.000 1.225 114 L HN -0.173 nan 8.230 nan 0.000 0.507 115 V N 1.673 121.581 119.914 -0.009 0.000 2.557 115 V HA -0.122 3.937 4.120 -0.102 0.000 0.301 115 V C 0.900 176.989 176.094 -0.009 0.000 1.026 115 V CA 0.142 62.434 62.300 -0.012 0.000 1.137 115 V CB 0.692 32.508 31.823 -0.012 0.000 0.917 115 V HN 0.369 nan 8.190 nan 0.000 0.484 116 E N 4.446 124.638 120.200 -0.014 0.000 2.415 116 E HA 0.056 4.345 4.350 -0.102 0.000 0.260 116 E C 0.440 177.034 176.600 -0.010 0.000 1.016 116 E CA -0.103 56.290 56.400 -0.012 0.000 0.924 116 E CB 0.496 30.185 29.700 -0.018 0.000 0.961 116 E HN 0.671 nan 8.360 nan 0.000 0.459 117 L N 3.411 124.635 121.223 0.001 0.000 2.388 117 L HA 0.349 4.628 4.340 -0.102 0.000 0.209 117 L C 0.620 177.503 176.870 0.021 0.000 1.061 117 L CA 0.389 55.237 54.840 0.013 0.000 0.834 117 L CB 0.346 42.416 42.059 0.019 0.000 1.029 117 L HN 0.572 nan 8.230 nan 0.000 0.473 118 A N -0.574 122.256 122.820 0.016 0.000 2.527 118 A HA 0.527 4.786 4.320 -0.102 0.000 0.293 118 A C -0.993 176.599 177.584 0.013 0.000 1.117 118 A CA -0.643 51.407 52.037 0.022 0.000 0.723 118 A CB 1.129 20.142 19.000 0.023 0.000 1.313 118 A HN 0.008 nan 8.150 nan 0.000 0.411 119 E N 1.262 121.472 120.200 0.017 0.000 2.316 119 E HA 0.390 4.679 4.350 -0.102 0.000 0.275 119 E C -2.489 174.118 176.600 0.011 0.000 1.029 119 E CA -1.309 55.099 56.400 0.012 0.000 0.871 119 E CB 0.748 30.457 29.700 0.016 0.000 1.022 119 E HN 0.309 nan 8.360 nan 0.000 0.418 120 P HA 0.253 nan 4.420 nan 0.000 0.301 120 P C 0.357 177.658 177.300 0.002 0.000 1.385 120 P CA -0.409 62.693 63.100 0.004 0.000 0.902 120 P CB 1.281 32.983 31.700 0.003 0.000 0.965 121 G N 2.280 111.080 108.800 -0.000 0.000 2.162 121 G HA2 -0.208 3.690 3.960 -0.102 0.000 0.260 121 G HA3 -0.208 3.690 3.960 -0.102 0.000 0.260 121 G C 0.035 174.936 174.900 0.001 0.000 0.976 121 G CA 0.093 45.192 45.100 -0.001 0.000 0.655 121 G HN 0.733 nan 8.290 nan 0.000 0.533 122 V N 0.714 120.630 119.914 0.003 0.000 2.583 122 V HA 0.854 4.913 4.120 -0.102 0.000 0.287 122 V C 0.578 176.675 176.094 0.006 0.000 1.051 122 V CA 0.778 63.081 62.300 0.005 0.000 1.010 122 V CB 1.312 33.139 31.823 0.008 0.000 0.988 122 V HN 1.208 nan 8.190 nan 0.000 0.478 123 T N 3.219 117.777 114.554 0.006 0.000 2.938 123 T HA 0.427 4.716 4.350 -0.102 0.000 0.285 123 T C 0.993 175.698 174.700 0.009 0.000 1.028 123 T CA -0.506 61.598 62.100 0.006 0.000 1.005 123 T CB 1.442 70.313 68.868 0.004 0.000 1.157 123 T HN 0.664 nan 8.240 nan 0.000 0.550 124 L N 0.259 121.488 121.223 0.010 0.000 2.131 124 L HA -0.066 4.213 4.340 -0.102 0.000 0.210 124 L C 3.066 179.944 176.870 0.013 0.000 1.092 124 L CA 1.424 56.272 54.840 0.013 0.000 0.759 124 L CB -0.417 41.651 42.059 0.015 0.000 0.903 124 L HN 0.799 nan 8.230 nan 0.000 0.435 125 R N 0.117 120.624 120.500 0.012 0.000 2.073 125 R HA -0.192 4.086 4.340 -0.102 0.000 0.234 125 R C 1.704 178.010 176.300 0.011 0.000 1.134 125 R CA 1.925 58.033 56.100 0.012 0.000 0.952 125 R CB -0.271 30.035 30.300 0.011 0.000 0.850 125 R HN 0.390 nan 8.270 nan 0.000 0.433 126 D N 0.282 120.687 120.400 0.009 0.000 2.123 126 D HA -0.146 4.433 4.640 -0.102 0.000 0.196 126 D C 2.017 178.323 176.300 0.009 0.000 0.992 126 D CA 1.373 55.378 54.000 0.009 0.000 0.833 126 D CB -0.236 40.568 40.800 0.008 0.000 0.954 126 D HN 0.124 nan 8.370 nan 0.000 0.455 127 V N 1.669 121.589 119.914 0.010 0.000 2.295 127 V HA -0.250 3.808 4.120 -0.102 0.000 0.246 127 V C 2.624 178.724 176.094 0.010 0.000 1.049 127 V CA 1.834 64.140 62.300 0.010 0.000 1.024 127 V CB -0.897 30.933 31.823 0.012 0.000 0.648 127 V HN 0.187 nan 8.190 nan 0.000 0.447 128 A N -0.156 122.671 122.820 0.012 0.000 1.908 128 A HA -0.189 4.070 4.320 -0.102 0.000 0.218 128 A C 2.412 180.002 177.584 0.011 0.000 1.181 128 A CA 2.280 54.325 52.037 0.013 0.000 0.627 128 A CB -0.777 18.233 19.000 0.016 0.000 0.818 128 A HN 0.341 nan 8.150 nan 0.000 0.445 129 V N 0.552 120.472 119.914 0.010 0.000 2.295 129 V HA -0.250 3.809 4.120 -0.102 0.000 0.246 129 V C 2.128 178.226 176.094 0.007 0.000 1.049 129 V CA 2.385 64.690 62.300 0.009 0.000 1.024 129 V CB -0.830 30.998 31.823 0.008 0.000 0.648 129 V HN 0.495 nan 8.190 nan 0.000 0.447 130 D N 0.050 120.454 120.400 0.007 0.000 2.219 130 D HA -0.091 4.488 4.640 -0.102 0.000 0.205 130 D C 1.713 178.015 176.300 0.004 0.000 0.970 130 D CA 1.581 55.584 54.000 0.005 0.000 0.851 130 D CB 0.001 40.804 40.800 0.006 0.000 0.943 130 D HN 0.556 nan 8.370 nan 0.000 0.488 131 V N -3.770 116.147 119.914 0.004 0.000 3.528 131 V HA 0.620 4.679 4.120 -0.102 0.000 0.294 131 V C 0.909 177.004 176.094 0.002 0.000 1.404 131 V CA 0.231 62.532 62.300 0.002 0.000 1.065 131 V CB -0.188 31.636 31.823 0.002 0.000 0.904 131 V HN 0.075 nan 8.190 nan 0.000 0.435 132 A N -0.091 122.731 122.820 0.004 0.000 2.791 132 A HA 0.019 4.278 4.320 -0.102 0.000 0.292 132 A C 0.761 178.348 177.584 0.005 0.000 1.487 132 A CA 0.770 52.810 52.037 0.005 0.000 0.760 132 A CB -1.980 17.021 19.000 0.002 0.000 1.031 132 A HN 2.262 nan 8.150 nan 0.000 0.503 133 A N -0.585 122.240 122.820 0.008 0.000 2.322 133 A HA 0.852 5.111 4.320 -0.102 0.000 0.269 133 A C 0.833 178.428 177.584 0.018 0.000 1.094 133 A CA 0.494 52.536 52.037 0.010 0.000 0.807 133 A CB 0.461 19.468 19.000 0.010 0.000 1.047 133 A HN 2.290 nan 8.150 nan 0.000 0.487 134 A N 0.278 123.112 122.820 0.024 0.000 2.257 134 A HA 0.741 5.000 4.320 -0.102 0.000 0.289 134 A C 0.335 177.947 177.584 0.046 0.000 1.095 134 A CA 0.072 52.133 52.037 0.040 0.000 0.836 134 A CB 0.483 19.516 19.000 0.056 0.000 1.111 134 A HN 2.216 nan 8.150 nan 0.000 0.497 135 A N 0.023 122.876 122.820 0.056 0.000 2.330 135 A HA 0.604 4.863 4.320 -0.102 0.000 0.313 135 A C -0.974 176.657 177.584 0.078 0.000 1.124 135 A CA -0.403 51.668 52.037 0.058 0.000 0.774 135 A CB 0.719 19.744 19.000 0.043 0.000 1.198 135 A HN 1.095 nan 8.150 nan 0.000 0.465 136 L N 3.692 124.971 121.223 0.093 0.000 2.275 136 L HA 0.625 4.904 4.340 -0.102 0.000 0.288 136 L C -0.142 176.776 176.870 0.079 0.000 1.046 136 L CA -0.297 54.609 54.840 0.110 0.000 0.805 136 L CB 1.603 43.761 42.059 0.164 0.000 1.193 136 L HN 0.682 nan 8.230 nan 0.000 0.426 137 V N 6.421 126.370 119.914 0.059 0.000 2.398 137 V HA 0.588 4.647 4.120 -0.102 0.000 0.286 137 V C -0.672 175.449 176.094 0.045 0.000 1.026 137 V CA -0.468 61.860 62.300 0.046 0.000 0.868 137 V CB 1.806 33.650 31.823 0.034 0.000 0.982 137 V HN 0.496 nan 8.190 nan 0.000 0.443 138 V N 7.569 127.514 119.914 0.051 0.000 2.432 138 V HA 0.590 4.649 4.120 -0.102 0.000 0.275 138 V C 0.373 176.494 176.094 0.044 0.000 1.043 138 V CA 0.313 62.645 62.300 0.053 0.000 0.925 138 V CB 1.171 33.033 31.823 0.065 0.000 0.985 138 V HN 1.073 nan 8.190 nan 0.000 0.466 139 V N 1.934 121.872 119.914 0.040 0.000 3.126 139 V HA 0.924 4.983 4.120 -0.102 0.000 0.314 139 V C -0.017 176.114 176.094 0.061 0.000 1.138 139 V CA -0.394 61.935 62.300 0.048 0.000 1.034 139 V CB 2.143 33.987 31.823 0.035 0.000 1.075 139 V HN 0.867 nan 8.190 nan 0.000 0.442 140 T N -1.312 113.288 114.554 0.078 0.000 2.936 140 T HA 0.762 5.051 4.350 -0.102 0.000 0.282 140 T C 0.716 175.480 174.700 0.106 0.000 1.003 140 T CA -0.136 62.021 62.100 0.094 0.000 1.005 140 T CB 1.670 70.594 68.868 0.093 0.000 1.097 140 T HN 1.696 nan 8.240 nan 0.000 0.532 141 A N 0.398 123.310 122.820 0.152 0.000 2.275 141 A HA 0.294 4.553 4.320 -0.102 0.000 0.212 141 A C 0.382 178.042 177.584 0.126 0.000 1.201 141 A CA -0.286 51.865 52.037 0.190 0.000 0.843 141 A CB -0.475 18.770 19.000 0.409 0.000 0.873 141 A HN 0.828 nan 8.150 nan 0.000 0.492 142 D N -0.110 120.344 120.400 0.090 0.000 2.358 142 D HA 0.153 4.731 4.640 -0.102 0.000 0.244 142 D C 0.318 176.641 176.300 0.038 0.000 1.163 142 D CA -0.402 53.633 54.000 0.057 0.000 0.945 142 D CB 0.541 41.372 40.800 0.052 0.000 1.152 142 D HN 0.082 nan 8.370 nan 0.000 0.451 143 L N 0.866 122.101 121.223 0.020 0.000 2.601 143 L HA 0.142 4.421 4.340 -0.102 0.000 0.277 143 L C 1.302 178.157 176.870 -0.025 0.000 1.219 143 L CA 1.391 56.229 54.840 -0.003 0.000 0.915 143 L CB -0.250 41.806 42.059 -0.006 0.000 1.160 143 L HN 0.832 nan 8.230 nan 0.000 0.494 144 G N 2.694 111.451 108.800 -0.072 0.000 2.253 144 G HA2 -0.306 3.592 3.960 -0.102 0.000 0.209 144 G HA3 -0.306 3.592 3.960 -0.102 0.000 0.209 144 G C 0.929 175.691 174.900 -0.230 0.000 0.997 144 G CA 0.489 45.473 45.100 -0.193 0.000 0.640 144 G HN 0.644 nan 8.290 nan 0.000 0.496 145 T N 0.597 115.120 114.554 -0.052 0.000 2.867 145 T HA 0.113 4.402 4.350 -0.102 0.000 0.268 145 T C 2.430 177.132 174.700 0.003 0.000 1.057 145 T CA 1.589 63.703 62.100 0.024 0.000 1.136 145 T CB -0.253 68.647 68.868 0.054 0.000 0.874 145 T HN 0.237 nan 8.240 nan 0.000 0.466 146 L N 1.355 122.560 121.223 -0.029 0.000 2.017 146 L HA -0.079 4.200 4.340 -0.102 0.000 0.208 146 L C 2.610 179.464 176.870 -0.027 0.000 1.073 146 L CA 2.024 56.851 54.840 -0.022 0.000 0.745 146 L CB -1.304 40.740 42.059 -0.025 0.000 0.894 146 L HN 0.402 nan 8.230 nan 0.000 0.432 147 N N -0.129 118.525 118.700 -0.077 0.000 2.025 147 N HA -0.229 4.450 4.740 -0.102 0.000 0.194 147 N C 1.879 177.393 175.510 0.007 0.000 1.044 147 N CA 1.860 54.866 53.050 -0.074 0.000 0.851 147 N CB -0.229 38.166 38.487 -0.154 0.000 1.036 147 N HN 0.381 nan 8.380 nan 0.000 0.422 148 H N -1.544 117.530 119.070 0.008 0.000 2.352 148 H HA -0.076 4.417 4.556 -0.104 0.000 0.299 148 H C 1.643 176.975 175.328 0.008 0.000 1.097 148 H CA 1.645 57.698 56.048 0.009 0.000 1.311 148 H CB -0.088 29.681 29.762 0.012 0.000 1.377 148 H HN 0.273 nan 8.280 nan 0.000 0.504 149 T N 0.647 115.278 114.554 0.128 0.000 2.737 149 T HA -0.113 4.176 4.350 -0.102 0.000 0.265 149 T C 1.813 176.542 174.700 0.047 0.000 1.038 149 T CA 1.206 63.347 62.100 0.069 0.000 1.144 149 T CB -0.060 68.832 68.868 0.040 0.000 0.866 149 T HN 0.330 nan 8.240 nan 0.000 0.434 150 K N 0.450 120.872 120.400 0.037 0.000 2.057 150 K HA -0.006 4.253 4.320 -0.102 0.000 0.207 150 K C 2.138 178.758 176.600 0.032 0.000 1.049 150 K CA 0.755 57.057 56.287 0.025 0.000 0.931 150 K CB -0.279 32.229 32.500 0.013 0.000 0.714 150 K HN 0.091 nan 8.250 nan 0.000 0.440 151 L N 1.158 122.410 121.223 0.049 0.000 2.012 151 L HA -0.183 4.096 4.340 -0.102 0.000 0.210 151 L C 2.199 179.093 176.870 0.040 0.000 1.073 151 L CA 1.901 56.771 54.840 0.050 0.000 0.748 151 L CB -1.180 40.927 42.059 0.081 0.000 0.891 151 L HN 0.201 nan 8.230 nan 0.000 0.431 152 T N -0.686 113.894 114.554 0.044 0.000 2.777 152 T HA -0.119 4.170 4.350 -0.102 0.000 0.266 152 T C 1.887 176.602 174.700 0.025 0.000 1.040 152 T CA 0.804 62.922 62.100 0.031 0.000 1.141 152 T CB -0.132 68.755 68.868 0.032 0.000 0.868 152 T HN 0.051 nan 8.240 nan 0.000 0.444 153 L N 1.116 122.354 121.223 0.025 0.000 2.131 153 L HA 0.023 4.302 4.340 -0.102 0.000 0.210 153 L C 2.442 179.323 176.870 0.017 0.000 1.092 153 L CA 1.510 56.361 54.840 0.019 0.000 0.759 153 L CB -0.778 41.290 42.059 0.015 0.000 0.903 153 L HN 0.312 nan 8.230 nan 0.000 0.435 154 E N -0.630 119.581 120.200 0.018 0.000 2.072 154 E HA -0.190 4.098 4.350 -0.102 0.000 0.191 154 E C 2.260 178.869 176.600 0.015 0.000 0.985 154 E CA 0.983 57.392 56.400 0.016 0.000 0.801 154 E CB 0.008 29.718 29.700 0.016 0.000 0.750 154 E HN 0.447 nan 8.360 nan 0.000 0.452 155 A N 0.813 123.643 122.820 0.017 0.000 1.933 155 A HA -0.150 4.108 4.320 -0.102 0.000 0.218 155 A C 2.140 179.733 177.584 0.014 0.000 1.175 155 A CA 0.992 53.038 52.037 0.015 0.000 0.628 155 A CB -0.581 18.428 19.000 0.015 0.000 0.814 155 A HN 0.270 nan 8.150 nan 0.000 0.444 156 L N -0.842 120.391 121.223 0.016 0.000 1.994 156 L HA -0.192 4.087 4.340 -0.102 0.000 0.208 156 L C 3.091 179.970 176.870 0.016 0.000 1.071 156 L CA 1.183 56.033 54.840 0.017 0.000 0.745 156 L CB -0.547 41.524 42.059 0.020 0.000 0.892 156 L HN 0.425 nan 8.230 nan 0.000 0.431 157 A N -0.165 122.664 122.820 0.015 0.000 2.019 157 A HA -0.132 4.127 4.320 -0.102 0.000 0.219 157 A C 2.477 180.068 177.584 0.011 0.000 1.164 157 A CA 1.499 53.544 52.037 0.013 0.000 0.644 157 A CB -0.608 18.399 19.000 0.012 0.000 0.805 157 A HN 0.425 nan 8.150 nan 0.000 0.449 158 A N -1.001 121.826 122.820 0.011 0.000 1.972 158 A HA -0.153 4.105 4.320 -0.102 0.000 0.219 158 A C 1.874 179.464 177.584 0.009 0.000 1.169 158 A CA 1.487 53.530 52.037 0.010 0.000 0.635 158 A CB -0.268 18.738 19.000 0.010 0.000 0.810 158 A HN 0.622 nan 8.150 nan 0.000 0.446 159 Q N -1.896 117.911 119.800 0.010 0.000 2.175 159 Q HA 0.203 4.482 4.340 -0.102 0.000 0.225 159 Q C -0.513 175.493 176.000 0.011 0.000 0.837 159 Q CA -0.244 55.565 55.803 0.010 0.000 1.032 159 Q CB 0.793 29.537 28.738 0.010 0.000 1.137 159 Q HN 0.585 nan 8.270 nan 0.000 0.483 160 Q N -0.621 119.186 119.800 0.011 0.000 2.461 160 Q HA -0.160 4.119 4.340 -0.102 0.000 0.273 160 Q C -0.906 175.102 176.000 0.014 0.000 1.163 160 Q CA 0.475 56.285 55.803 0.012 0.000 0.929 160 Q CB -1.500 27.245 28.738 0.010 0.000 1.334 160 Q HN 0.171 nan 8.270 nan 0.000 0.499 161 V N 0.732 120.656 119.914 0.016 0.000 2.427 161 V HA 0.248 4.307 4.120 -0.102 0.000 0.268 161 V C 0.775 176.883 176.094 0.023 0.000 1.046 161 V CA 0.111 62.422 62.300 0.019 0.000 0.970 161 V CB 1.578 33.412 31.823 0.019 0.000 1.001 161 V HN 0.325 nan 8.190 nan 0.000 0.476 162 S N 4.348 120.064 115.700 0.026 0.000 2.549 162 S HA 0.072 4.481 4.470 -0.102 0.000 0.283 162 S C 0.086 174.711 174.600 0.042 0.000 1.320 162 S CA -0.392 57.828 58.200 0.033 0.000 1.058 162 S CB 0.266 63.487 63.200 0.036 0.000 0.882 162 S HN 0.957 nan 8.310 nan 0.000 0.498 163 C N 5.068 124.393 119.300 0.042 0.000 2.347 163 C HA 0.721 5.120 4.460 -0.102 0.000 0.353 163 C C 1.361 176.394 174.990 0.071 0.000 1.273 163 C CA -0.256 58.790 59.018 0.048 0.000 1.861 163 C CB -0.547 27.211 27.740 0.030 0.000 2.420 163 C HN 0.987 nan 8.230 nan 0.000 0.542 164 A N 4.328 127.211 122.820 0.105 0.000 2.218 164 A HA 0.583 4.842 4.320 -0.102 0.000 0.209 164 A C 1.167 178.827 177.584 0.127 0.000 1.168 164 A CA 0.986 53.135 52.037 0.188 0.000 0.804 164 A CB -0.649 18.515 19.000 0.273 0.000 0.834 164 A HN 2.167 nan 8.150 nan 0.000 0.482 165 G N -1.920 106.902 108.800 0.037 0.000 2.316 165 G HA2 0.273 4.172 3.960 -0.102 0.000 0.349 165 G HA3 0.273 4.172 3.960 -0.102 0.000 0.349 165 G C -1.495 173.379 174.900 -0.042 0.000 1.274 165 G CA -0.640 44.425 45.100 -0.059 0.000 1.018 165 G HN 0.445 nan 8.290 nan 0.000 0.486 166 L N -0.528 120.642 121.223 -0.089 0.000 2.333 166 L HA 0.876 5.155 4.340 -0.102 0.000 0.269 166 L C 0.197 177.024 176.870 -0.073 0.000 1.010 166 L CA -1.119 53.685 54.840 -0.059 0.000 0.818 166 L CB 1.861 43.877 42.059 -0.071 0.000 1.306 166 L HN 0.718 nan 8.230 nan 0.000 0.430 167 V N 3.247 123.145 119.914 -0.026 0.000 2.569 167 V HA 0.430 4.489 4.120 -0.102 0.000 0.301 167 V C -0.122 175.951 176.094 -0.035 0.000 1.044 167 V CA -0.621 61.657 62.300 -0.036 0.000 0.874 167 V CB 1.973 33.839 31.823 0.072 0.000 1.002 167 V HN 0.499 nan 8.190 nan 0.000 0.424 168 I N 4.062 124.579 120.570 -0.089 0.000 2.421 168 I HA 0.176 4.284 4.170 -0.102 0.000 0.291 168 I C 1.732 177.857 176.117 0.014 0.000 1.089 168 I CA 0.443 61.721 61.300 -0.037 0.000 1.354 168 I CB 0.891 38.838 38.000 -0.087 0.000 1.413 168 I HN 0.811 nan 8.210 nan 0.000 0.513 169 G N 4.059 112.892 108.800 0.054 0.000 2.448 169 G HA2 -0.140 3.759 3.960 -0.102 0.000 0.219 169 G HA3 -0.140 3.759 3.960 -0.102 0.000 0.219 169 G C 0.696 175.651 174.900 0.092 0.000 1.127 169 G CA 0.395 45.540 45.100 0.074 0.000 0.766 169 G HN 0.526 nan 8.290 nan 0.000 0.552 170 S N -1.004 114.767 115.700 0.118 0.000 2.677 170 S HA 0.448 4.857 4.470 -0.102 0.000 0.283 170 S C -1.878 172.865 174.600 0.239 0.000 1.159 170 S CA -0.845 57.439 58.200 0.140 0.000 1.001 170 S CB 0.663 63.920 63.200 0.094 0.000 1.032 170 S HN 0.300 nan 8.310 nan 0.000 0.487 171 W N 8.493 129.779 121.300 -0.023 0.000 2.362 171 W HA 0.422 5.037 4.660 -0.074 0.000 0.316 171 W C -2.798 173.707 176.519 -0.023 0.000 1.024 171 W CA -2.467 54.860 57.345 -0.030 0.000 1.270 171 W CB 1.561 30.992 29.460 -0.048 0.000 1.273 171 W HN 0.493 nan 8.180 nan 0.000 0.424 172 P HA 0.064 nan 4.420 nan 0.000 0.272 172 P C -1.060 175.909 177.300 -0.552 0.000 1.230 172 P CA 0.280 63.120 63.100 -0.433 0.000 0.788 172 P CB 1.450 32.916 31.700 -0.389 0.000 0.949 173 D N 1.092 121.307 120.400 -0.309 0.000 2.686 173 D HA 0.349 4.928 4.640 -0.102 0.000 0.249 173 D C -2.174 174.029 176.300 -0.163 0.000 1.260 173 D CA -1.581 52.275 54.000 -0.241 0.000 0.910 173 D CB 0.659 41.368 40.800 -0.150 0.000 1.323 173 D HN 0.220 nan 8.370 nan 0.000 0.561 174 P HA 0.472 nan 4.420 nan 0.000 0.276 174 P C -2.679 174.455 177.300 -0.277 0.000 1.244 174 P CA -1.310 61.677 63.100 -0.189 0.000 0.801 174 P CB 0.126 31.757 31.700 -0.115 0.000 1.006 175 P HA 0.138 nan 4.420 nan 0.000 0.271 175 P C 0.424 177.585 177.300 -0.231 0.000 1.220 175 P CA 0.172 62.986 63.100 -0.478 0.000 0.768 175 P CB 0.639 31.994 31.700 -0.576 0.000 0.848 176 G N 1.906 110.590 108.800 -0.193 0.000 2.588 176 G HA2 0.134 4.033 3.960 -0.102 0.000 0.278 176 G HA3 0.134 4.033 3.960 -0.102 0.000 0.278 176 G C 0.831 175.700 174.900 -0.051 0.000 1.307 176 G CA -0.561 44.480 45.100 -0.099 0.000 1.016 176 G HN 0.412 nan 8.290 nan 0.000 0.503 177 L N -0.165 121.042 121.223 -0.027 0.000 2.017 177 L HA -0.080 4.199 4.340 -0.102 0.000 0.208 177 L C 3.124 180.001 176.870 0.012 0.000 1.073 177 L CA 1.348 56.185 54.840 -0.004 0.000 0.745 177 L CB -0.539 41.516 42.059 -0.006 0.000 0.894 177 L HN 0.298 nan 8.230 nan 0.000 0.432 178 V N -0.499 119.419 119.914 0.006 0.000 2.295 178 V HA -0.299 3.760 4.120 -0.102 0.000 0.246 178 V C 2.690 178.816 176.094 0.053 0.000 1.049 178 V CA 1.646 63.958 62.300 0.021 0.000 1.024 178 V CB -1.258 30.571 31.823 0.011 0.000 0.648 178 V HN 0.552 nan 8.190 nan 0.000 0.447 179 A N -0.042 122.809 122.820 0.052 0.000 1.902 179 A HA -0.113 4.146 4.320 -0.102 0.000 0.217 179 A C 2.418 180.175 177.584 0.289 0.000 1.181 179 A CA 2.124 54.245 52.037 0.140 0.000 0.623 179 A CB -0.794 18.199 19.000 -0.011 0.000 0.818 179 A HN 0.574 nan 8.150 nan 0.000 0.443 180 A N 0.278 123.219 122.820 0.202 0.000 1.902 180 A HA -0.089 4.170 4.320 -0.102 0.000 0.217 180 A C 2.527 180.201 177.584 0.150 0.000 1.181 180 A CA 2.379 54.567 52.037 0.252 0.000 0.623 180 A CB -0.921 18.164 19.000 0.142 0.000 0.818 180 A HN 0.973 nan 8.150 nan 0.000 0.443 181 S N 0.136 115.891 115.700 0.092 0.000 2.387 181 S HA -0.145 4.264 4.470 -0.102 0.000 0.226 181 S C 1.712 176.338 174.600 0.043 0.000 1.026 181 S CA 1.160 59.391 58.200 0.052 0.000 0.972 181 S CB -0.617 62.602 63.200 0.032 0.000 0.814 181 S HN 0.517 nan 8.310 nan 0.000 0.477 182 N N 1.766 120.503 118.700 0.062 0.000 2.149 182 N HA -0.024 4.654 4.740 -0.102 0.000 0.188 182 N C 1.848 177.370 175.510 0.020 0.000 1.019 182 N CA 0.851 53.929 53.050 0.046 0.000 0.857 182 N CB -0.532 37.996 38.487 0.070 0.000 0.997 182 N HN 0.394 nan 8.380 nan 0.000 0.426 183 R N 0.552 121.071 120.500 0.032 0.000 2.096 183 R HA 0.056 4.335 4.340 -0.102 0.000 0.235 183 R C 1.946 178.191 176.300 -0.091 0.000 1.127 183 R CA 0.813 56.856 56.100 -0.094 0.000 0.968 183 R CB -0.200 29.983 30.300 -0.195 0.000 0.861 183 R HN 0.140 nan 8.270 nan 0.000 0.440 184 S N 0.071 115.749 115.700 -0.037 0.000 2.371 184 S HA -0.047 4.362 4.470 -0.102 0.000 0.224 184 S C 1.887 176.465 174.600 -0.036 0.000 1.029 184 S CA 1.076 59.254 58.200 -0.037 0.000 0.978 184 S CB -0.027 63.165 63.200 -0.013 0.000 0.833 184 S HN 0.505 nan 8.310 nan 0.000 0.466 185 A N 1.223 124.030 122.820 -0.023 0.000 1.930 185 A HA 0.019 4.278 4.320 -0.102 0.000 0.217 185 A C 2.073 179.639 177.584 -0.030 0.000 1.175 185 A CA 1.050 53.075 52.037 -0.021 0.000 0.627 185 A CB -0.663 18.331 19.000 -0.011 0.000 0.815 185 A HN 0.460 nan 8.150 nan 0.000 0.443 186 L N -0.758 120.441 121.223 -0.040 0.000 2.046 186 L HA -0.197 4.082 4.340 -0.102 0.000 0.208 186 L C 3.038 179.869 176.870 -0.064 0.000 1.077 186 L CA 1.100 55.910 54.840 -0.050 0.000 0.747 186 L CB -0.485 41.536 42.059 -0.064 0.000 0.896 186 L HN 0.425 nan 8.230 nan 0.000 0.432 187 A N -0.058 122.714 122.820 -0.080 0.000 2.070 187 A HA -0.172 4.087 4.320 -0.102 0.000 0.220 187 A C 2.268 179.815 177.584 -0.062 0.000 1.159 187 A CA 1.271 53.257 52.037 -0.085 0.000 0.656 187 A CB -0.444 18.498 19.000 -0.097 0.000 0.800 187 A HN 0.389 nan 8.150 nan 0.000 0.453 188 R N -0.341 120.131 120.500 -0.047 0.000 2.276 188 R HA 0.148 4.427 4.340 -0.102 0.000 0.196 188 R C 1.812 178.094 176.300 -0.030 0.000 0.961 188 R CA 1.101 57.180 56.100 -0.035 0.000 1.024 188 R CB -0.252 30.032 30.300 -0.027 0.000 0.940 188 R HN 0.826 nan 8.270 nan 0.000 0.480 189 I N -3.606 116.945 120.570 -0.032 0.000 3.526 189 I HA 0.367 4.476 4.170 -0.102 0.000 0.294 189 I C 0.566 176.666 176.117 -0.028 0.000 1.229 189 I CA -0.004 61.281 61.300 -0.025 0.000 1.408 189 I CB 0.429 38.419 38.000 -0.018 0.000 1.127 189 I HN -0.092 nan 8.210 nan 0.000 0.439 190 A N 0.977 123.771 122.820 -0.042 0.000 2.586 190 A HA 0.633 4.892 4.320 -0.102 0.000 0.290 190 A C -0.786 176.751 177.584 -0.079 0.000 1.086 190 A CA -0.704 51.303 52.037 -0.050 0.000 0.665 190 A CB 1.099 20.074 19.000 -0.041 0.000 1.279 190 A HN 0.108 nan 8.150 nan 0.000 0.423 191 M N 1.735 121.277 119.600 -0.096 0.000 2.227 191 M HA 0.200 4.619 4.480 -0.102 0.000 0.349 191 M C -0.278 175.909 176.300 -0.188 0.000 1.443 191 M CA 0.090 55.301 55.300 -0.147 0.000 1.110 191 M CB 0.300 32.794 32.600 -0.176 0.000 1.773 191 M HN 0.380 nan 8.290 nan 0.000 0.463 192 V N 6.212 126.007 119.914 -0.197 0.000 2.389 192 V HA 0.131 4.190 4.120 -0.102 0.000 0.264 192 V C 1.298 177.219 176.094 -0.289 0.000 1.049 192 V CA -0.212 61.955 62.300 -0.222 0.000 0.932 192 V CB 0.797 32.490 31.823 -0.217 0.000 1.011 192 V HN 0.758 nan 8.190 nan 0.000 0.475 193 R N 3.047 123.352 120.500 -0.325 0.000 2.127 193 R HA 0.433 4.712 4.340 -0.102 0.000 0.217 193 R C 0.538 176.638 176.300 -0.333 0.000 1.074 193 R CA 1.018 56.870 56.100 -0.413 0.000 0.991 193 R CB 0.199 30.185 30.300 -0.523 0.000 0.895 193 R HN 0.870 nan 8.270 nan 0.000 0.450 194 A N -1.587 121.008 122.820 -0.375 0.000 2.597 194 A HA 0.750 5.009 4.320 -0.102 0.000 0.292 194 A C -1.731 175.610 177.584 -0.404 0.000 1.057 194 A CA -0.313 51.400 52.037 -0.540 0.000 0.674 194 A CB 1.170 19.488 19.000 -1.136 0.000 1.278 194 A HN 0.076 nan 8.150 nan 0.000 0.416 195 A N 1.630 124.209 122.820 -0.401 0.000 2.409 195 A HA 0.602 4.861 4.320 -0.102 0.000 0.300 195 A C -0.847 176.632 177.584 -0.175 0.000 1.273 195 A CA -0.435 51.403 52.037 -0.332 0.000 0.774 195 A CB 0.021 18.632 19.000 -0.649 0.000 1.144 195 A HN 0.854 nan 8.150 nan 0.000 0.472 196 L N 2.979 124.142 121.223 -0.100 0.000 2.455 196 L HA 0.280 4.559 4.340 -0.102 0.000 0.272 196 L C -2.126 174.790 176.870 0.076 0.000 1.174 196 L CA -1.821 52.991 54.840 -0.047 0.000 0.869 196 L CB -0.438 41.608 42.059 -0.022 0.000 1.130 196 L HN 0.365 nan 8.230 nan 0.000 0.474 197 P HA -0.018 nan 4.420 nan 0.000 0.264 197 P C 0.399 177.743 177.300 0.073 0.000 1.183 197 P CA 0.263 63.416 63.100 0.088 0.000 0.763 197 P CB 0.581 32.302 31.700 0.036 0.000 0.807 198 A N 4.608 127.462 122.820 0.057 0.000 1.896 198 A HA -0.195 4.064 4.320 -0.102 0.000 0.220 198 A C 2.138 179.750 177.584 0.047 0.000 1.206 198 A CA 2.395 54.456 52.037 0.040 0.000 0.647 198 A CB -1.781 17.214 19.000 -0.008 0.000 0.828 198 A HN 0.637 nan 8.150 nan 0.000 0.455 199 G N -1.681 107.144 108.800 0.041 0.000 3.088 199 G HA2 0.307 4.206 3.960 -0.102 0.000 0.212 199 G HA3 0.307 4.206 3.960 -0.102 0.000 0.212 199 G C 1.329 176.280 174.900 0.085 0.000 1.173 199 G CA 0.975 46.106 45.100 0.052 0.000 0.779 199 G HN 0.831 nan 8.290 nan 0.000 0.540 200 A N 1.219 124.098 122.820 0.098 0.000 1.997 200 A HA 0.029 4.288 4.320 -0.102 0.000 0.221 200 A C 2.747 180.508 177.584 0.295 0.000 1.172 200 A CA 2.249 54.376 52.037 0.150 0.000 0.645 200 A CB -0.574 18.472 19.000 0.078 0.000 0.813 200 A HN 0.785 nan 8.150 nan 0.000 0.454 201 A N 0.026 122.976 122.820 0.217 0.000 1.940 201 A HA -0.078 4.181 4.320 -0.102 0.000 0.219 201 A C 2.151 179.803 177.584 0.113 0.000 1.176 201 A CA 2.112 54.255 52.037 0.176 0.000 0.631 201 A CB -0.725 18.338 19.000 0.105 0.000 0.814 201 A HN 1.191 nan 8.150 nan 0.000 0.446 202 S N -1.133 114.630 115.700 0.105 0.000 2.573 202 S HA 0.532 4.941 4.470 -0.102 0.000 0.244 202 S C 0.188 174.841 174.600 0.089 0.000 0.984 202 S CA -0.590 57.651 58.200 0.069 0.000 1.001 202 S CB -0.515 62.714 63.200 0.047 0.000 0.788 202 S HN 0.331 nan 8.310 nan 0.000 0.456 203 L N 1.443 122.760 121.223 0.157 0.000 2.456 203 L HA 0.394 4.673 4.340 -0.102 0.000 0.257 203 L C 0.271 177.225 176.870 0.140 0.000 1.162 203 L CA -0.688 54.254 54.840 0.170 0.000 0.808 203 L CB 0.332 42.544 42.059 0.255 0.000 1.136 203 L HN 0.170 nan 8.230 nan 0.000 0.466 204 D N 0.306 120.775 120.400 0.116 0.000 2.382 204 D HA 0.117 4.696 4.640 -0.102 0.000 0.240 204 D C 0.764 177.138 176.300 0.123 0.000 1.146 204 D CA 0.368 54.420 54.000 0.087 0.000 0.897 204 D CB 1.525 42.365 40.800 0.068 0.000 1.197 204 D HN 0.599 nan 8.370 nan 0.000 0.432 205 A N 2.321 125.183 122.820 0.071 0.000 1.958 205 A HA -0.166 4.092 4.320 -0.102 0.000 0.221 205 A C 2.053 179.713 177.584 0.128 0.000 1.178 205 A CA 2.337 54.422 52.037 0.080 0.000 0.642 205 A CB -0.968 18.050 19.000 0.030 0.000 0.816 205 A HN 0.638 nan 8.150 nan 0.000 0.453 206 G N -0.807 108.050 108.800 0.095 0.000 2.404 206 G HA2 -0.199 3.700 3.960 -0.102 0.000 0.215 206 G HA3 -0.199 3.700 3.960 -0.102 0.000 0.215 206 G C 1.292 176.251 174.900 0.098 0.000 1.174 206 G CA 1.026 46.177 45.100 0.085 0.000 0.780 206 G HN 0.527 nan 8.290 nan 0.000 0.537 207 D N -0.093 120.370 120.400 0.105 0.000 2.117 207 D HA -0.098 4.481 4.640 -0.102 0.000 0.198 207 D C 2.063 178.434 176.300 0.118 0.000 0.982 207 D CA 0.643 54.700 54.000 0.094 0.000 0.828 207 D CB -0.141 40.711 40.800 0.087 0.000 0.967 207 D HN 0.271 nan 8.370 nan 0.000 0.464 208 F N 1.967 121.938 119.950 0.035 0.000 2.126 208 F HA -0.205 4.263 4.527 -0.098 0.000 0.299 208 F C 2.320 178.153 175.800 0.054 0.000 1.096 208 F CA 1.541 59.568 58.000 0.044 0.000 1.255 208 F CB -0.074 38.952 39.000 0.043 0.000 0.997 208 F HN -0.116 nan 8.300 nan 0.000 0.479 209 A N -0.094 122.857 122.820 0.218 0.000 1.969 209 A HA -0.006 4.253 4.320 -0.102 0.000 0.218 209 A C 2.334 179.944 177.584 0.043 0.000 1.169 209 A CA 1.492 53.611 52.037 0.137 0.000 0.635 209 A CB -1.371 17.710 19.000 0.136 0.000 0.810 209 A HN 0.458 nan 8.150 nan 0.000 0.445 210 A N -0.853 121.985 122.820 0.029 0.000 1.897 210 A HA -0.053 4.206 4.320 -0.102 0.000 0.215 210 A C 2.183 179.749 177.584 -0.031 0.000 1.181 210 A CA 1.785 53.827 52.037 0.008 0.000 0.620 210 A CB -0.491 18.519 19.000 0.016 0.000 0.821 210 A HN 0.483 nan 8.150 nan 0.000 0.443 211 M N 0.321 119.871 119.600 -0.082 0.000 2.117 211 M HA -0.105 4.314 4.480 -0.102 0.000 0.262 211 M C 2.013 178.211 176.300 -0.170 0.000 1.065 211 M CA 2.242 57.456 55.300 -0.144 0.000 1.114 211 M CB -1.019 31.450 32.600 -0.219 0.000 1.361 211 M HN 0.357 nan 8.290 nan 0.000 0.408 212 S N 0.963 116.539 115.700 -0.206 0.000 2.356 212 S HA -0.032 4.377 4.470 -0.102 0.000 0.223 212 S C 2.046 176.705 174.600 0.098 0.000 1.032 212 S CA 1.334 59.499 58.200 -0.059 0.000 1.005 212 S CB -0.512 62.672 63.200 -0.028 0.000 0.867 212 S HN 0.684 nan 8.310 nan 0.000 0.449 213 A N 1.124 123.979 122.820 0.058 0.000 1.978 213 A HA 0.100 4.359 4.320 -0.102 0.000 0.220 213 A C 2.174 179.799 177.584 0.069 0.000 1.170 213 A CA 1.720 53.806 52.037 0.080 0.000 0.636 213 A CB -0.714 18.317 19.000 0.051 0.000 0.810 213 A HN 0.523 nan 8.150 nan 0.000 0.448 214 A N -1.013 121.819 122.820 0.019 0.000 2.132 214 A HA 0.501 4.760 4.320 -0.102 0.000 0.213 214 A C 2.266 179.822 177.584 -0.047 0.000 1.154 214 A CA 1.202 53.236 52.037 -0.005 0.000 0.753 214 A CB -0.538 18.450 19.000 -0.021 0.000 0.826 214 A HN 0.820 nan 8.150 nan 0.000 0.469 215 A N -0.299 122.465 122.820 -0.093 0.000 1.873 215 A HA 0.292 4.550 4.320 -0.102 0.000 0.215 215 A C 0.660 178.011 177.584 -0.389 0.000 1.186 215 A CA 0.582 52.438 52.037 -0.301 0.000 0.616 215 A CB -0.390 18.330 19.000 -0.467 0.000 0.823 215 A HN 0.376 nan 8.150 nan 0.000 0.442 216 F N -0.337 119.626 119.950 0.021 0.000 2.403 216 F HA 0.433 4.887 4.527 -0.122 0.000 0.326 216 F C 0.201 176.054 175.800 0.089 0.000 1.081 216 F CA -1.184 56.865 58.000 0.082 0.000 1.041 216 F CB 0.595 39.722 39.000 0.211 0.000 1.234 216 F HN 0.013 nan 8.300 nan 0.000 0.503 217 D N 0.847 121.432 120.400 0.308 0.000 2.371 217 D HA 0.244 4.823 4.640 -0.102 0.000 0.256 217 D C 1.206 177.671 176.300 0.275 0.000 1.193 217 D CA 0.152 54.289 54.000 0.229 0.000 0.881 217 D CB 1.155 42.069 40.800 0.190 0.000 1.143 217 D HN 0.636 nan 8.370 nan 0.000 0.473 218 R N 3.573 124.176 120.500 0.171 0.000 2.189 218 R HA -0.097 4.181 4.340 -0.102 0.000 0.223 218 R C 1.766 178.120 176.300 0.091 0.000 1.092 218 R CA 1.609 57.781 56.100 0.120 0.000 0.989 218 R CB -1.393 28.952 30.300 0.075 0.000 0.876 218 R HN 0.697 nan 8.270 nan 0.000 0.457 219 N N -1.376 117.393 118.700 0.115 0.000 2.216 219 N HA -0.144 4.535 4.740 -0.102 0.000 0.183 219 N C 1.729 177.313 175.510 0.124 0.000 1.017 219 N CA 1.251 54.358 53.050 0.095 0.000 0.861 219 N CB -0.173 38.371 38.487 0.094 0.000 0.986 219 N HN 0.716 nan 8.380 nan 0.000 0.428 220 W N 1.941 123.253 121.300 0.019 0.000 2.378 220 W HA -0.127 4.527 4.660 -0.010 0.000 0.313 220 W C 2.175 178.692 176.519 -0.005 0.000 1.197 220 W CA 0.931 58.285 57.345 0.016 0.000 1.304 220 W CB -0.851 28.631 29.460 0.038 0.000 1.148 220 W HN -0.158 nan 8.180 nan 0.000 0.494 221 V N 1.877 121.645 119.914 -0.243 0.000 2.626 221 V HA -0.100 3.958 4.120 -0.102 0.000 0.252 221 V C 2.015 177.901 176.094 -0.347 0.000 1.067 221 V CA 2.580 64.553 62.300 -0.545 0.000 1.081 221 V CB -1.092 30.536 31.823 -0.324 0.000 0.686 221 V HN 0.255 nan 8.190 nan 0.000 0.468 222 A N 0.495 123.208 122.820 -0.178 0.000 1.969 222 A HA 0.091 4.350 4.320 -0.102 0.000 0.218 222 A C 2.232 179.726 177.584 -0.149 0.000 1.169 222 A CA 1.543 53.503 52.037 -0.128 0.000 0.635 222 A CB -1.198 17.767 19.000 -0.057 0.000 0.810 222 A HN 0.813 nan 8.150 nan 0.000 0.445 223 G N -1.025 107.670 108.800 -0.175 0.000 2.985 223 G HA2 0.238 4.136 3.960 -0.102 0.000 0.209 223 G HA3 0.238 4.136 3.960 -0.102 0.000 0.209 223 G C 1.225 175.994 174.900 -0.219 0.000 1.165 223 G CA 0.176 45.186 45.100 -0.149 0.000 0.776 223 G HN 0.406 nan 8.290 nan 0.000 0.541 224 L N 0.167 121.183 121.223 -0.345 0.000 2.109 224 L HA 0.079 4.358 4.340 -0.102 0.000 0.207 224 L C 1.601 178.352 176.870 -0.197 0.000 1.086 224 L CA 0.532 55.167 54.840 -0.341 0.000 0.760 224 L CB -0.302 41.463 42.059 -0.489 0.000 0.910 224 L HN 0.252 nan 8.230 nan 0.000 0.437 225 V N 0.000 119.813 119.914 -0.168 0.000 2.409 225 V HA 0.000 4.059 4.120 -0.102 0.000 0.244 225 V CA 0.000 62.233 62.300 -0.112 0.000 1.235 225 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556