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 3m0m_1_B DATA FIRST_RESID 4 DATA SEQUENCE FRIAQDVVAR ENDRRASALK EDYEALGANL ARRGVDIEAV TAKVEKFFVA DATA SEQUENCE VPSWGVGTGG TRFARFPGTG EPRGIFDKLD DCAVIQQLTR ATPNVSLHIP DATA SEQUENCE WDKADPKELK ARGDALGLGF DAMNSNTFSD APGQAHSYKY GSLSHTNAAT DATA SEQUENCE RAQAVEHNLE CIEIGKAIGS KALTVWIGDG SNFPGQSNFT RAFERYLSAM DATA SEQUENCE AEIYKGLPDD WKLFSEHKMY EPAFYSTVVQ DWGTNYLIAQ TLGPKAQCLV DATA SEQUENCE DLGHHAPNTN IEMIVARLIQ FGKLGGFHFN DSKYGDDDLD AGAIEPYRLF DATA SEQUENCE LVFNELVDAE ARGVKGFHPA HMIDQFHNVT DPIESLINSA NEIRRAYAQA DATA SEQUENCE LLVDRAALSG YQEDNDALMA TETLKRAYRT DVEPILAEAR RRTGGAVDPV DATA SEQUENCE ATYRASGYRA RVAAERPASV A 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.820 175.800 0.034 0.000 0.967 4 F CA 0.000 58.008 58.000 0.012 0.000 1.383 4 F CB 0.000 39.004 39.000 0.007 0.000 1.145 5 R N 1.192 121.782 120.500 0.150 0.000 2.096 5 R HA 0.084 4.419 4.340 -0.008 0.000 0.235 5 R C 0.451 176.861 176.300 0.184 0.000 1.127 5 R CA 1.109 57.303 56.100 0.156 0.000 0.968 5 R CB 0.058 30.372 30.300 0.023 0.000 0.861 5 R HN 0.313 nan 8.270 nan 0.000 0.440 6 I N 1.081 121.736 120.570 0.143 0.000 2.354 6 I HA 0.254 4.419 4.170 -0.008 0.000 0.292 6 I C 0.214 176.408 176.117 0.129 0.000 0.989 6 I CA -1.740 59.635 61.300 0.124 0.000 1.188 6 I CB 1.038 39.082 38.000 0.074 0.000 1.342 6 I HN -0.067 nan 8.210 nan 0.000 0.457 7 A N 6.014 128.881 122.820 0.079 0.000 2.567 7 A HA 0.022 4.337 4.320 -0.008 0.000 0.240 7 A C 1.277 178.841 177.584 -0.034 0.000 1.053 7 A CA 0.162 52.206 52.037 0.013 0.000 0.755 7 A CB 0.063 19.064 19.000 0.002 0.000 0.978 7 A HN 0.838 nan 8.150 nan 0.000 0.507 8 Q N 0.921 120.634 119.800 -0.146 0.000 2.124 8 Q HA -0.215 4.120 4.340 -0.008 0.000 0.202 8 Q C 1.380 177.321 176.000 -0.099 0.000 0.977 8 Q CA 1.657 57.356 55.803 -0.174 0.000 0.850 8 Q CB -0.095 28.422 28.738 -0.368 0.000 0.901 8 Q HN 1.009 nan 8.270 nan 0.000 0.429 9 D N -0.127 120.220 120.400 -0.088 0.000 2.178 9 D HA -0.128 4.507 4.640 -0.008 0.000 0.201 9 D C 1.760 178.039 176.300 -0.035 0.000 0.980 9 D CA 0.972 54.937 54.000 -0.058 0.000 0.842 9 D CB -0.391 40.378 40.800 -0.051 0.000 0.948 9 D HN 0.111 nan 8.370 nan 0.000 0.472 10 V N 0.691 120.591 119.914 -0.025 0.000 2.379 10 V HA -0.175 3.940 4.120 -0.008 0.000 0.245 10 V C 2.918 179.009 176.094 -0.004 0.000 1.044 10 V CA 1.087 63.381 62.300 -0.010 0.000 1.036 10 V CB -0.283 31.541 31.823 0.001 0.000 0.664 10 V HN 0.105 nan 8.190 nan 0.000 0.453 11 V N 0.524 120.437 119.914 -0.002 0.000 2.343 11 V HA -0.255 3.860 4.120 -0.008 0.000 0.247 11 V C 2.714 178.805 176.094 -0.005 0.000 1.051 11 V CA 2.049 64.353 62.300 0.006 0.000 1.036 11 V CB -1.143 30.691 31.823 0.018 0.000 0.654 11 V HN 0.549 nan 8.190 nan 0.000 0.451 12 A N 0.042 122.851 122.820 -0.018 0.000 1.877 12 A HA -0.247 4.068 4.320 -0.008 0.000 0.216 12 A C 2.424 179.997 177.584 -0.018 0.000 1.186 12 A CA 2.040 54.064 52.037 -0.022 0.000 0.620 12 A CB -0.576 18.404 19.000 -0.033 0.000 0.822 12 A HN 0.474 nan 8.150 nan 0.000 0.443 13 R N -0.494 119.996 120.500 -0.017 0.000 2.073 13 R HA -0.145 4.190 4.340 -0.008 0.000 0.234 13 R C 1.630 177.924 176.300 -0.009 0.000 1.134 13 R CA 1.660 57.752 56.100 -0.014 0.000 0.952 13 R CB -0.184 30.108 30.300 -0.013 0.000 0.850 13 R HN 0.407 nan 8.270 nan 0.000 0.433 14 E N 0.118 120.315 120.200 -0.005 0.000 2.347 14 E HA -0.096 4.249 4.350 -0.008 0.000 0.196 14 E C 1.221 177.819 176.600 -0.003 0.000 1.008 14 E CA 0.736 57.135 56.400 -0.001 0.000 0.852 14 E CB -0.176 29.527 29.700 0.006 0.000 0.783 14 E HN 0.531 nan 8.360 nan 0.000 0.505 15 N N 0.548 119.244 118.700 -0.007 0.000 2.220 15 N HA -0.091 4.644 4.740 -0.008 0.000 0.182 15 N C 1.169 176.670 175.510 -0.014 0.000 1.023 15 N CA 0.574 53.618 53.050 -0.011 0.000 0.856 15 N CB 0.200 38.679 38.487 -0.013 0.000 0.997 15 N HN 0.023 nan 8.380 nan 0.000 0.429 16 D N 1.010 121.402 120.400 -0.014 0.000 2.149 16 D HA -0.170 4.465 4.640 -0.008 0.000 0.198 16 D C 1.771 178.063 176.300 -0.012 0.000 0.990 16 D CA 0.804 54.795 54.000 -0.015 0.000 0.839 16 D CB -0.175 40.615 40.800 -0.015 0.000 0.948 16 D HN 0.218 nan 8.370 nan 0.000 0.460 17 R N 0.723 121.217 120.500 -0.010 0.000 2.152 17 R HA -0.039 4.296 4.340 -0.008 0.000 0.232 17 R C 1.296 177.592 176.300 -0.007 0.000 1.117 17 R CA 0.922 57.017 56.100 -0.007 0.000 0.981 17 R CB 0.193 30.489 30.300 -0.005 0.000 0.870 17 R HN 0.102 nan 8.270 nan 0.000 0.451 18 R N -1.258 119.238 120.500 -0.008 0.000 2.472 18 R HA 0.241 4.576 4.340 -0.008 0.000 0.279 18 R C 1.561 177.854 176.300 -0.010 0.000 0.953 18 R CA 0.317 56.413 56.100 -0.007 0.000 1.088 18 R CB 0.779 31.076 30.300 -0.005 0.000 1.197 18 R HN 0.092 nan 8.270 nan 0.000 0.536 19 A N 0.918 123.730 122.820 -0.014 0.000 1.877 19 A HA -0.193 4.122 4.320 -0.008 0.000 0.216 19 A C 2.143 179.718 177.584 -0.014 0.000 1.186 19 A CA 1.984 54.009 52.037 -0.020 0.000 0.620 19 A CB -0.514 18.472 19.000 -0.022 0.000 0.822 19 A HN 0.264 nan 8.150 nan 0.000 0.443 20 S N -0.371 115.323 115.700 -0.009 0.000 2.359 20 S HA -0.085 4.379 4.470 -0.008 0.000 0.224 20 S C 2.196 176.797 174.600 0.001 0.000 1.035 20 S CA 1.759 59.956 58.200 -0.004 0.000 1.018 20 S CB -0.520 62.677 63.200 -0.004 0.000 0.876 20 S HN 0.852 nan 8.310 nan 0.000 0.448 21 A N 1.212 124.032 122.820 0.000 0.000 1.933 21 A HA 0.014 4.329 4.320 -0.008 0.000 0.218 21 A C 2.152 179.744 177.584 0.013 0.000 1.175 21 A CA 1.621 53.660 52.037 0.004 0.000 0.628 21 A CB -0.851 18.149 19.000 0.000 0.000 0.814 21 A HN 0.577 nan 8.150 nan 0.000 0.444 22 L N 0.117 121.346 121.223 0.011 0.000 2.046 22 L HA -0.125 4.210 4.340 -0.008 0.000 0.208 22 L C 2.255 179.155 176.870 0.051 0.000 1.077 22 L CA 2.652 57.506 54.840 0.023 0.000 0.747 22 L CB -0.631 41.424 42.059 -0.006 0.000 0.896 22 L HN 0.473 nan 8.230 nan 0.000 0.432 23 K N -0.826 119.590 120.400 0.026 0.000 2.032 23 K HA -0.201 4.114 4.320 -0.008 0.000 0.209 23 K C 1.939 178.582 176.600 0.072 0.000 1.048 23 K CA 1.612 57.925 56.287 0.044 0.000 0.927 23 K CB -0.074 32.434 32.500 0.015 0.000 0.712 23 K HN 0.330 nan 8.250 nan 0.000 0.441 24 E N 1.235 121.460 120.200 0.042 0.000 2.051 24 E HA -0.191 4.154 4.350 -0.008 0.000 0.192 24 E C 1.831 178.452 176.600 0.035 0.000 0.991 24 E CA 1.285 57.703 56.400 0.031 0.000 0.799 24 E CB -0.329 29.379 29.700 0.013 0.000 0.748 24 E HN 0.442 nan 8.360 nan 0.000 0.449 25 D N -0.258 120.167 120.400 0.042 0.000 2.144 25 D HA -0.143 4.492 4.640 -0.008 0.000 0.200 25 D C 1.940 178.269 176.300 0.048 0.000 0.978 25 D CA 0.717 54.735 54.000 0.030 0.000 0.833 25 D CB -0.389 40.427 40.800 0.026 0.000 0.961 25 D HN 0.210 nan 8.370 nan 0.000 0.470 26 Y N 1.959 122.241 120.300 -0.029 0.000 2.200 26 Y HA -0.137 4.408 4.550 -0.009 0.000 0.290 26 Y C 2.130 178.013 175.900 -0.028 0.000 1.137 26 Y CA 1.510 59.592 58.100 -0.030 0.000 1.163 26 Y CB 0.122 38.567 38.460 -0.025 0.000 0.988 26 Y HN -0.047 nan 8.280 nan 0.000 0.518 27 E N -0.326 119.938 120.200 0.107 0.000 2.106 27 E HA -0.174 4.171 4.350 -0.008 0.000 0.192 27 E C 2.335 178.907 176.600 -0.046 0.000 0.984 27 E CA 0.826 57.244 56.400 0.030 0.000 0.806 27 E CB -0.266 29.468 29.700 0.057 0.000 0.750 27 E HN 0.551 nan 8.360 nan 0.000 0.458 28 A N 1.450 124.246 122.820 -0.040 0.000 1.873 28 A HA -0.152 4.163 4.320 -0.008 0.000 0.215 28 A C 2.180 179.708 177.584 -0.093 0.000 1.186 28 A CA 0.961 52.965 52.037 -0.054 0.000 0.616 28 A CB -0.495 18.482 19.000 -0.040 0.000 0.823 28 A HN 0.215 nan 8.150 nan 0.000 0.442 29 L N 0.231 121.375 121.223 -0.132 0.000 2.093 29 L HA 0.008 4.343 4.340 -0.008 0.000 0.208 29 L C 2.346 179.089 176.870 -0.211 0.000 1.085 29 L CA 2.225 56.962 54.840 -0.172 0.000 0.755 29 L CB -1.083 40.851 42.059 -0.208 0.000 0.904 29 L HN 0.295 nan 8.230 nan 0.000 0.435 30 G N -1.016 107.619 108.800 -0.276 0.000 2.418 30 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.217 30 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.217 30 G C 1.585 176.403 174.900 -0.136 0.000 1.158 30 G CA 0.798 45.748 45.100 -0.249 0.000 0.771 30 G HN 0.626 nan 8.290 nan 0.000 0.545 31 A N 0.981 123.740 122.820 -0.102 0.000 1.930 31 A HA -0.082 4.233 4.320 -0.008 0.000 0.217 31 A C 2.207 179.751 177.584 -0.067 0.000 1.175 31 A CA 1.815 53.811 52.037 -0.068 0.000 0.627 31 A CB -0.537 18.433 19.000 -0.051 0.000 0.815 31 A HN 0.446 nan 8.150 nan 0.000 0.443 32 N N 0.445 119.098 118.700 -0.078 0.000 2.106 32 N HA -0.103 4.631 4.740 -0.008 0.000 0.188 32 N C 1.736 177.203 175.510 -0.072 0.000 1.029 32 N CA 1.523 54.530 53.050 -0.071 0.000 0.848 32 N CB -0.255 38.185 38.487 -0.078 0.000 1.007 32 N HN 0.491 nan 8.380 nan 0.000 0.423 33 L N 0.747 121.916 121.223 -0.091 0.000 2.141 33 L HA -0.071 4.263 4.340 -0.008 0.000 0.209 33 L C 2.697 179.528 176.870 -0.066 0.000 1.094 33 L CA 0.991 55.780 54.840 -0.085 0.000 0.763 33 L CB -0.481 41.512 42.059 -0.111 0.000 0.908 33 L HN 0.186 nan 8.230 nan 0.000 0.437 34 A N 0.282 123.063 122.820 -0.065 0.000 1.902 34 A HA -0.195 4.120 4.320 -0.008 0.000 0.217 34 A C 2.352 179.913 177.584 -0.037 0.000 1.181 34 A CA 1.323 53.331 52.037 -0.048 0.000 0.623 34 A CB -0.443 18.530 19.000 -0.045 0.000 0.818 34 A HN 0.313 nan 8.150 nan 0.000 0.443 35 R N -0.810 119.667 120.500 -0.038 0.000 2.193 35 R HA -0.041 4.294 4.340 -0.008 0.000 0.229 35 R C 1.603 177.887 176.300 -0.027 0.000 1.110 35 R CA 1.222 57.304 56.100 -0.030 0.000 0.988 35 R CB -0.161 30.121 30.300 -0.031 0.000 0.871 35 R HN 0.445 nan 8.270 nan 0.000 0.458 36 R N -0.582 119.899 120.500 -0.032 0.000 2.359 36 R HA 0.113 4.448 4.340 -0.008 0.000 0.231 36 R C 0.716 177.002 176.300 -0.023 0.000 0.913 36 R CA 0.462 56.546 56.100 -0.025 0.000 1.075 36 R CB 0.837 31.119 30.300 -0.031 0.000 1.087 36 R HN 0.295 nan 8.270 nan 0.000 0.515 37 G N 0.677 109.461 108.800 -0.025 0.000 2.147 37 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.244 37 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.244 37 G C -0.096 174.788 174.900 -0.026 0.000 1.005 37 G CA 0.084 45.170 45.100 -0.023 0.000 0.713 37 G HN 0.152 nan 8.290 nan 0.000 0.515 38 V N 0.211 120.103 119.914 -0.036 0.000 2.555 38 V HA 0.580 4.695 4.120 -0.008 0.000 0.302 38 V C -0.337 175.727 176.094 -0.049 0.000 1.038 38 V CA -0.697 61.578 62.300 -0.042 0.000 0.887 38 V CB 2.040 33.833 31.823 -0.051 0.000 0.991 38 V HN 0.315 nan 8.190 nan 0.000 0.434 39 D N 3.139 123.514 120.400 -0.041 0.000 2.396 39 D HA 0.224 4.858 4.640 -0.008 0.000 0.225 39 D C 0.947 177.217 176.300 -0.050 0.000 1.121 39 D CA -0.202 53.775 54.000 -0.038 0.000 0.853 39 D CB 1.124 41.913 40.800 -0.018 0.000 1.043 39 D HN 0.527 nan 8.370 nan 0.000 0.500 40 I N 3.250 123.769 120.570 -0.085 0.000 2.315 40 I HA -0.237 3.928 4.170 -0.008 0.000 0.251 40 I C 1.449 177.554 176.117 -0.021 0.000 1.125 40 I CA 1.182 62.409 61.300 -0.122 0.000 1.392 40 I CB 0.339 38.156 38.000 -0.305 0.000 1.065 40 I HN 0.402 nan 8.210 nan 0.000 0.424 41 E N 0.968 121.186 120.200 0.029 0.000 2.110 41 E HA -0.203 4.142 4.350 -0.008 0.000 0.193 41 E C 2.226 178.856 176.600 0.049 0.000 0.988 41 E CA 1.343 57.794 56.400 0.084 0.000 0.804 41 E CB -0.329 29.415 29.700 0.072 0.000 0.745 41 E HN 0.656 nan 8.360 nan 0.000 0.458 42 A N 0.925 123.756 122.820 0.018 0.000 1.898 42 A HA -0.119 4.196 4.320 -0.008 0.000 0.216 42 A C 2.604 180.187 177.584 -0.002 0.000 1.181 42 A CA 1.346 53.389 52.037 0.009 0.000 0.620 42 A CB -0.564 18.434 19.000 -0.003 0.000 0.819 42 A HN 0.133 nan 8.150 nan 0.000 0.442 43 V N -0.302 119.599 119.914 -0.022 0.000 2.307 43 V HA -0.215 3.900 4.120 -0.008 0.000 0.245 43 V C 2.714 178.798 176.094 -0.016 0.000 1.045 43 V CA 2.441 64.709 62.300 -0.052 0.000 1.024 43 V CB -1.395 30.378 31.823 -0.084 0.000 0.651 43 V HN 0.582 nan 8.190 nan 0.000 0.449 44 T N 0.592 115.166 114.554 0.034 0.000 2.720 44 T HA -0.173 4.172 4.350 -0.008 0.000 0.268 44 T C 2.075 176.805 174.700 0.050 0.000 1.037 44 T CA 1.632 63.775 62.100 0.071 0.000 1.144 44 T CB -0.455 68.505 68.868 0.155 0.000 0.864 44 T HN 0.571 nan 8.240 nan 0.000 0.444 45 A N 1.662 124.509 122.820 0.045 0.000 1.902 45 A HA -0.133 4.182 4.320 -0.008 0.000 0.217 45 A C 2.286 179.894 177.584 0.041 0.000 1.181 45 A CA 1.539 53.599 52.037 0.039 0.000 0.623 45 A CB -0.391 18.631 19.000 0.036 0.000 0.818 45 A HN 0.444 nan 8.150 nan 0.000 0.443 46 K N -0.589 119.840 120.400 0.049 0.000 2.062 46 K HA -0.014 4.301 4.320 -0.008 0.000 0.205 46 K C 1.874 178.578 176.600 0.172 0.000 1.051 46 K CA 1.206 57.553 56.287 0.100 0.000 0.941 46 K CB -0.307 32.245 32.500 0.086 0.000 0.719 46 K HN 0.289 nan 8.250 nan 0.000 0.440 47 V N 2.000 121.993 119.914 0.131 0.000 2.392 47 V HA -0.246 3.869 4.120 -0.008 0.000 0.249 47 V C 1.870 178.001 176.094 0.062 0.000 1.059 47 V CA 1.776 64.169 62.300 0.155 0.000 1.051 47 V CB -0.433 31.425 31.823 0.057 0.000 0.658 47 V HN 0.343 nan 8.190 nan 0.000 0.455 48 E N -0.308 119.907 120.200 0.025 0.000 2.209 48 E HA -0.191 4.153 4.350 -0.008 0.000 0.196 48 E C 1.746 178.267 176.600 -0.133 0.000 0.993 48 E CA 0.733 57.131 56.400 -0.003 0.000 0.819 48 E CB 0.005 29.720 29.700 0.026 0.000 0.745 48 E HN 0.412 nan 8.360 nan 0.000 0.477 49 K N -0.088 120.177 120.400 -0.224 0.000 2.374 49 K HA 0.077 4.392 4.320 -0.008 0.000 0.196 49 K C -0.177 175.821 176.600 -1.002 0.000 1.023 49 K CA -0.122 55.831 56.287 -0.557 0.000 1.103 49 K CB 0.057 32.424 32.500 -0.220 0.000 0.848 49 K HN 0.021 nan 8.250 nan 0.000 0.528 50 F N 1.598 121.070 119.950 -0.798 0.000 2.421 50 F HA 0.280 4.802 4.527 -0.009 0.000 0.358 50 F C -0.588 174.794 175.800 -0.698 0.000 1.115 50 F CA -0.927 56.607 58.000 -0.777 0.000 1.160 50 F CB 0.242 38.792 39.000 -0.750 0.000 1.123 50 F HN -0.223 nan 8.300 nan 0.000 0.508 51 F N 5.183 124.636 119.950 -0.829 0.000 2.522 51 F HA 0.683 5.205 4.527 -0.009 0.000 0.324 51 F C -0.516 174.940 175.800 -0.572 0.000 1.077 51 F CA -1.438 56.260 58.000 -0.503 0.000 0.944 51 F CB 1.596 40.420 39.000 -0.293 0.000 1.175 51 F HN 0.201 nan 8.300 nan 0.000 0.468 52 V N 1.903 121.796 119.914 -0.035 0.000 2.686 52 V HA 0.843 4.958 4.120 -0.008 0.000 0.306 52 V C -0.731 175.388 176.094 0.041 0.000 1.065 52 V CA -0.848 61.477 62.300 0.042 0.000 0.894 52 V CB 1.573 33.475 31.823 0.132 0.000 1.004 52 V HN 1.041 nan 8.190 nan 0.000 0.424 53 A N 5.302 128.153 122.820 0.053 0.000 2.440 53 A HA 0.575 4.890 4.320 -0.008 0.000 0.251 53 A C -0.118 177.427 177.584 -0.064 0.000 1.089 53 A CA 0.243 52.271 52.037 -0.014 0.000 0.779 53 A CB 0.934 19.940 19.000 0.009 0.000 1.022 53 A HN 1.546 nan 8.150 nan 0.000 0.492 54 V N 5.175 125.015 119.914 -0.122 0.000 2.439 54 V HA 0.527 4.642 4.120 -0.008 0.000 0.282 54 V C -2.201 173.711 176.094 -0.303 0.000 1.039 54 V CA -2.159 60.031 62.300 -0.184 0.000 0.913 54 V CB 1.682 33.410 31.823 -0.158 0.000 0.983 54 V HN 0.845 nan 8.190 nan 0.000 0.460 55 P HA 0.184 nan 4.420 nan 0.000 0.281 55 P C 0.641 177.533 177.300 -0.680 0.000 1.252 55 P CA -0.089 62.383 63.100 -1.046 0.000 0.778 55 P CB 1.583 32.144 31.700 -1.898 0.000 0.895 56 S N 2.735 118.213 115.700 -0.371 0.000 2.399 56 S HA -0.176 4.289 4.470 -0.008 0.000 0.231 56 S C 1.471 176.125 174.600 0.091 0.000 1.022 56 S CA 0.733 58.933 58.200 0.001 0.000 0.983 56 S CB -1.396 61.947 63.200 0.238 0.000 0.803 56 S HN 0.704 nan 8.310 nan 0.000 0.480 57 W N 1.722 123.119 121.300 0.162 0.000 3.077 57 W HA 0.583 5.239 4.660 -0.008 0.000 0.245 57 W C 1.661 178.183 176.519 0.006 0.000 1.316 57 W CA -0.299 57.115 57.345 0.115 0.000 1.537 57 W CB -0.675 28.927 29.460 0.236 0.000 1.131 57 W HN 0.199 nan 8.180 nan 0.000 0.695 58 G N 1.214 109.853 108.800 -0.267 0.000 2.662 58 G HA2 -0.056 3.899 3.960 -0.008 0.000 0.212 58 G HA3 -0.056 3.899 3.960 -0.008 0.000 0.212 58 G C 1.217 176.191 174.900 0.123 0.000 1.141 58 G CA 0.902 45.944 45.100 -0.097 0.000 0.797 58 G HN 0.390 nan 8.290 nan 0.000 0.531 59 V N -1.281 118.658 119.914 0.043 0.000 3.461 59 V HA 0.409 4.524 4.120 -0.008 0.000 0.267 59 V C 1.247 177.410 176.094 0.114 0.000 1.186 59 V CA 0.250 62.583 62.300 0.056 0.000 1.154 59 V CB -0.581 31.261 31.823 0.031 0.000 0.802 59 V HN 0.206 nan 8.190 nan 0.000 0.474 60 G N -0.046 108.843 108.800 0.147 0.000 2.437 60 G HA2 0.495 4.450 3.960 -0.008 0.000 0.319 60 G HA3 0.495 4.450 3.960 -0.008 0.000 0.319 60 G C -0.383 174.633 174.900 0.194 0.000 1.158 60 G CA -0.376 44.812 45.100 0.146 0.000 0.899 60 G HN 0.183 nan 8.290 nan 0.000 0.502 61 T N 0.534 115.187 114.554 0.166 0.000 2.870 61 T HA 0.468 4.813 4.350 -0.008 0.000 0.300 61 T C 0.975 175.786 174.700 0.185 0.000 0.989 61 T CA 0.450 62.664 62.100 0.190 0.000 1.139 61 T CB 1.124 70.087 68.868 0.158 0.000 0.920 61 T HN 0.707 nan 8.240 nan 0.000 0.537 62 G N 1.072 110.011 108.800 0.231 0.000 2.535 62 G HA2 0.713 4.668 3.960 -0.008 0.000 0.303 62 G HA3 0.713 4.668 3.960 -0.008 0.000 0.303 62 G C -0.063 174.870 174.900 0.055 0.000 1.237 62 G CA -0.398 44.807 45.100 0.174 0.000 0.986 62 G HN 0.974 nan 8.290 nan 0.000 0.494 63 G N -1.918 106.835 108.800 -0.079 0.000 2.687 63 G HA2 0.704 4.659 3.960 -0.008 0.000 0.291 63 G HA3 0.704 4.659 3.960 -0.008 0.000 0.291 63 G C -0.440 174.405 174.900 -0.091 0.000 1.420 63 G CA 0.347 45.417 45.100 -0.050 0.000 0.796 63 G HN 1.112 nan 8.290 nan 0.000 0.485 64 T N -2.949 111.593 114.554 -0.021 0.000 2.841 64 T HA 0.445 4.790 4.350 -0.008 0.000 0.276 64 T C 1.464 176.124 174.700 -0.066 0.000 1.003 64 T CA -0.166 61.932 62.100 -0.004 0.000 0.995 64 T CB 1.680 70.636 68.868 0.146 0.000 1.260 64 T HN 0.807 nan 8.240 nan 0.000 0.581 65 R N -0.594 119.821 120.500 -0.142 0.000 2.285 65 R HA 0.077 4.412 4.340 -0.008 0.000 0.213 65 R C 1.144 177.223 176.300 -0.369 0.000 1.068 65 R CA 1.142 57.074 56.100 -0.280 0.000 1.004 65 R CB -0.710 29.363 30.300 -0.378 0.000 0.873 65 R HN 0.513 nan 8.270 nan 0.000 0.467 66 F N 0.949 120.885 119.950 -0.023 0.000 2.387 66 F HA 0.369 4.892 4.527 -0.008 0.000 0.294 66 F C 1.134 176.887 175.800 -0.077 0.000 1.093 66 F CA 0.646 58.632 58.000 -0.025 0.000 1.420 66 F CB 0.325 39.332 39.000 0.011 0.000 1.086 66 F HN 0.225 nan 8.300 nan 0.000 0.531 67 A N -0.490 122.347 122.820 0.029 0.000 2.549 67 A HA 0.648 4.963 4.320 -0.008 0.000 0.291 67 A C -1.219 176.172 177.584 -0.322 0.000 1.034 67 A CA -0.841 51.056 52.037 -0.233 0.000 0.655 67 A CB 0.964 19.701 19.000 -0.439 0.000 1.299 67 A HN 0.043 nan 8.150 nan 0.000 0.427 68 R N 0.209 120.421 120.500 -0.479 0.000 2.532 68 R HA 0.687 5.022 4.340 -0.008 0.000 0.297 68 R C -2.071 173.965 176.300 -0.439 0.000 0.984 68 R CA -0.451 55.467 56.100 -0.303 0.000 0.884 68 R CB 0.867 31.073 30.300 -0.156 0.000 1.182 68 R HN 0.562 nan 8.270 nan 0.000 0.442 69 F N 5.719 125.695 119.950 0.044 0.000 2.366 69 F HA 0.332 4.854 4.527 -0.008 0.000 0.357 69 F C -1.594 174.236 175.800 0.051 0.000 1.107 69 F CA -2.023 56.004 58.000 0.045 0.000 1.208 69 F CB 0.985 40.014 39.000 0.048 0.000 1.464 69 F HN 0.295 nan 8.300 nan 0.000 0.501 70 P HA 0.150 nan 4.420 nan 0.000 0.267 70 P C 0.382 177.761 177.300 0.131 0.000 1.200 70 P CA 0.130 63.304 63.100 0.125 0.000 0.772 70 P CB 1.366 33.111 31.700 0.076 0.000 0.855 71 G N 1.392 110.263 108.800 0.118 0.000 2.543 71 G HA2 0.519 4.474 3.960 -0.008 0.000 0.267 71 G HA3 0.519 4.474 3.960 -0.008 0.000 0.267 71 G C -0.266 174.684 174.900 0.083 0.000 1.406 71 G CA -0.374 44.788 45.100 0.104 0.000 1.048 71 G HN 0.667 nan 8.290 nan 0.000 0.548 72 T N -3.532 111.066 114.554 0.073 0.000 2.899 72 T HA 0.456 4.801 4.350 -0.008 0.000 0.284 72 T C 1.205 175.937 174.700 0.054 0.000 1.004 72 T CA 0.688 62.820 62.100 0.054 0.000 1.043 72 T CB 1.102 69.993 68.868 0.038 0.000 1.013 72 T HN 2.148 nan 8.240 nan 0.000 0.518 73 G N 1.229 110.050 108.800 0.035 0.000 2.305 73 G HA2 -0.204 3.750 3.960 -0.008 0.000 0.287 73 G HA3 -0.204 3.750 3.960 -0.008 0.000 0.287 73 G C -0.054 174.880 174.900 0.056 0.000 1.036 73 G CA -0.142 44.974 45.100 0.027 0.000 0.887 73 G HN 0.883 nan 8.290 nan 0.000 0.505 74 E N 0.972 121.209 120.200 0.062 0.000 2.417 74 E HA 0.149 4.494 4.350 -0.008 0.000 0.261 74 E C -1.715 174.929 176.600 0.073 0.000 1.000 74 E CA -1.178 55.267 56.400 0.074 0.000 0.919 74 E CB 0.821 30.560 29.700 0.066 0.000 0.955 74 E HN 0.378 nan 8.360 nan 0.000 0.455 75 P HA 0.124 nan 4.420 nan 0.000 0.276 75 P C -0.422 176.926 177.300 0.079 0.000 1.235 75 P CA -0.210 62.946 63.100 0.093 0.000 0.772 75 P CB 0.711 32.478 31.700 0.112 0.000 0.871 76 R N 2.420 122.968 120.500 0.079 0.000 2.360 76 R HA 0.641 4.976 4.340 -0.008 0.000 0.318 76 R C 0.614 176.962 176.300 0.080 0.000 0.950 76 R CA -0.247 55.893 56.100 0.067 0.000 0.837 76 R CB 1.069 31.405 30.300 0.060 0.000 1.165 76 R HN 0.903 nan 8.270 nan 0.000 0.458 77 G N 1.769 110.607 108.800 0.064 0.000 2.690 77 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.686 77 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.686 77 G C 0.448 175.362 174.900 0.022 0.000 1.277 77 G CA -0.325 44.802 45.100 0.045 0.000 0.799 77 G HN 0.513 nan 8.290 nan 0.000 0.613 78 I N 0.483 120.999 120.570 -0.090 0.000 2.361 78 I HA 0.056 4.221 4.170 -0.008 0.000 0.251 78 I C 2.415 178.481 176.117 -0.084 0.000 1.133 78 I CA 1.731 62.964 61.300 -0.112 0.000 1.413 78 I CB -0.462 37.407 38.000 -0.217 0.000 1.073 78 I HN 0.516 nan 8.210 nan 0.000 0.424 79 F N 0.757 120.775 119.950 0.113 0.000 2.146 79 F HA -0.166 4.356 4.527 -0.008 0.000 0.298 79 F C 2.380 178.238 175.800 0.096 0.000 1.096 79 F CA 1.407 59.467 58.000 0.100 0.000 1.275 79 F CB -1.265 37.785 39.000 0.083 0.000 1.008 79 F HN 0.109 nan 8.300 nan 0.000 0.480 80 D N 0.340 120.891 120.400 0.253 0.000 2.117 80 D HA -0.132 4.503 4.640 -0.008 0.000 0.197 80 D C 2.143 178.539 176.300 0.161 0.000 0.987 80 D CA 1.170 55.280 54.000 0.184 0.000 0.829 80 D CB -0.301 40.585 40.800 0.143 0.000 0.961 80 D HN 0.246 nan 8.370 nan 0.000 0.460 81 K N 0.202 120.683 120.400 0.136 0.000 2.057 81 K HA -0.056 4.259 4.320 -0.008 0.000 0.207 81 K C 2.305 178.968 176.600 0.105 0.000 1.049 81 K CA 0.588 56.943 56.287 0.115 0.000 0.931 81 K CB -0.109 32.456 32.500 0.109 0.000 0.714 81 K HN 0.149 nan 8.250 nan 0.000 0.440 82 L N 1.038 122.339 121.223 0.129 0.000 2.056 82 L HA -0.208 4.127 4.340 -0.008 0.000 0.207 82 L C 1.858 178.782 176.870 0.090 0.000 1.078 82 L CA 1.027 55.934 54.840 0.111 0.000 0.749 82 L CB -0.458 41.705 42.059 0.173 0.000 0.901 82 L HN 0.176 nan 8.230 nan 0.000 0.433 83 D N 0.163 120.644 120.400 0.136 0.000 2.123 83 D HA -0.188 4.447 4.640 -0.008 0.000 0.196 83 D C 1.760 178.140 176.300 0.133 0.000 0.992 83 D CA 1.300 55.385 54.000 0.141 0.000 0.833 83 D CB -0.164 40.750 40.800 0.190 0.000 0.954 83 D HN 0.301 nan 8.370 nan 0.000 0.455 84 D N -0.507 119.981 120.400 0.146 0.000 2.149 84 D HA -0.063 4.572 4.640 -0.008 0.000 0.201 84 D C 2.159 178.445 176.300 -0.023 0.000 0.972 84 D CA 0.365 54.431 54.000 0.111 0.000 0.835 84 D CB -0.509 40.385 40.800 0.157 0.000 0.966 84 D HN 0.210 nan 8.370 nan 0.000 0.476 85 C N 1.072 120.359 119.300 -0.022 0.000 2.422 85 C HA -0.022 4.433 4.460 -0.008 0.000 0.279 85 C C 2.856 177.782 174.990 -0.105 0.000 1.305 85 C CA 0.698 59.670 59.018 -0.077 0.000 1.757 85 C CB -0.977 26.720 27.740 -0.071 0.000 1.962 85 C HN 0.358 nan 8.230 nan 0.000 0.499 86 A N 0.205 122.973 122.820 -0.086 0.000 1.972 86 A HA -0.101 4.214 4.320 -0.008 0.000 0.219 86 A C 2.249 179.752 177.584 -0.135 0.000 1.169 86 A CA 2.031 54.002 52.037 -0.110 0.000 0.635 86 A CB -0.591 18.363 19.000 -0.078 0.000 0.810 86 A HN 0.390 nan 8.150 nan 0.000 0.446 87 V N 0.204 120.014 119.914 -0.174 0.000 2.295 87 V HA -0.270 3.845 4.120 -0.008 0.000 0.246 87 V C 2.405 178.393 176.094 -0.176 0.000 1.049 87 V CA 2.050 64.211 62.300 -0.231 0.000 1.024 87 V CB -0.689 30.875 31.823 -0.432 0.000 0.648 87 V HN 0.596 nan 8.190 nan 0.000 0.447 88 I N 0.049 120.511 120.570 -0.181 0.000 2.208 88 I HA -0.296 3.869 4.170 -0.008 0.000 0.245 88 I C 2.639 178.683 176.117 -0.122 0.000 1.097 88 I CA 1.854 63.056 61.300 -0.163 0.000 1.363 88 I CB -0.422 37.478 38.000 -0.165 0.000 1.051 88 I HN 0.358 nan 8.210 nan 0.000 0.413 89 Q N 1.172 120.897 119.800 -0.125 0.000 2.079 89 Q HA -0.251 4.083 4.340 -0.008 0.000 0.200 89 Q C 2.141 178.085 176.000 -0.093 0.000 0.974 89 Q CA 1.743 57.476 55.803 -0.117 0.000 0.840 89 Q CB -0.390 28.256 28.738 -0.152 0.000 0.898 89 Q HN 0.481 nan 8.270 nan 0.000 0.430 90 Q N -0.571 119.173 119.800 -0.094 0.000 2.096 90 Q HA -0.136 4.199 4.340 -0.008 0.000 0.204 90 Q C 1.940 177.928 176.000 -0.020 0.000 0.982 90 Q CA 1.682 57.452 55.803 -0.055 0.000 0.850 90 Q CB -0.051 28.664 28.738 -0.038 0.000 0.901 90 Q HN 0.522 nan 8.270 nan 0.000 0.422 91 L N -0.517 120.686 121.223 -0.034 0.000 2.209 91 L HA -0.044 4.291 4.340 -0.008 0.000 0.207 91 L C 2.494 179.352 176.870 -0.019 0.000 1.094 91 L CA 1.436 56.266 54.840 -0.017 0.000 0.790 91 L CB -0.267 41.779 42.059 -0.022 0.000 0.932 91 L HN 0.366 nan 8.230 nan 0.000 0.447 92 T N -5.080 109.454 114.554 -0.032 0.000 3.023 92 T HA 0.062 4.407 4.350 -0.008 0.000 0.249 92 T C 1.151 175.859 174.700 0.013 0.000 1.050 92 T CA -0.360 61.730 62.100 -0.017 0.000 1.088 92 T CB 0.224 69.074 68.868 -0.030 0.000 0.946 92 T HN 0.091 nan 8.240 nan 0.000 0.480 93 R N 0.434 120.936 120.500 0.004 0.000 3.863 93 R HA -0.163 4.172 4.340 -0.008 0.000 0.313 93 R C 0.889 177.263 176.300 0.124 0.000 1.202 93 R CA 0.876 56.996 56.100 0.034 0.000 0.852 93 R CB -2.415 27.920 30.300 0.057 0.000 1.292 93 R HN 0.717 nan 8.270 nan 0.000 0.519 94 A N -0.353 122.525 122.820 0.097 0.000 2.431 94 A HA 0.152 4.467 4.320 -0.008 0.000 0.239 94 A C 0.923 178.584 177.584 0.130 0.000 1.230 94 A CA 0.852 53.007 52.037 0.197 0.000 0.928 94 A CB 0.480 19.548 19.000 0.114 0.000 1.006 94 A HN 0.298 nan 8.150 nan 0.000 0.520 95 T N -2.523 112.021 114.554 -0.017 0.000 3.514 95 T HA 0.339 4.684 4.350 -0.008 0.000 0.259 95 T C -1.862 172.722 174.700 -0.193 0.000 1.466 95 T CA -1.032 61.014 62.100 -0.090 0.000 1.562 95 T CB 0.905 69.720 68.868 -0.088 0.000 0.924 95 T HN 0.099 nan 8.240 nan 0.000 0.678 96 P HA 0.008 nan 4.420 nan 0.000 0.226 96 P C -0.189 176.915 177.300 -0.326 0.000 1.153 96 P CA 0.529 63.397 63.100 -0.387 0.000 0.777 96 P CB 0.232 31.544 31.700 -0.646 0.000 0.794 97 N N -0.348 118.192 118.700 -0.267 0.000 2.319 97 N HA 0.327 5.062 4.740 -0.008 0.000 0.305 97 N C -0.824 174.579 175.510 -0.179 0.000 1.103 97 N CA -0.615 52.294 53.050 -0.234 0.000 0.815 97 N CB 2.715 41.106 38.487 -0.160 0.000 1.288 97 N HN -0.247 nan 8.380 nan 0.000 0.493 98 V N 0.745 120.549 119.914 -0.184 0.000 2.581 98 V HA 0.390 4.505 4.120 -0.008 0.000 0.303 98 V C 0.160 176.297 176.094 0.072 0.000 1.041 98 V CA -0.666 61.587 62.300 -0.079 0.000 0.907 98 V CB 1.845 33.627 31.823 -0.068 0.000 0.994 98 V HN 0.587 nan 8.190 nan 0.000 0.442 99 S N 4.969 120.684 115.700 0.024 0.000 2.438 99 S HA 0.639 5.104 4.470 -0.008 0.000 0.293 99 S C -0.374 174.379 174.600 0.255 0.000 1.141 99 S CA -0.433 57.843 58.200 0.126 0.000 1.080 99 S CB 0.503 63.729 63.200 0.044 0.000 0.978 99 S HN 0.459 nan 8.310 nan 0.000 0.479 100 L N 3.412 124.827 121.223 0.320 0.000 2.344 100 L HA 0.514 4.849 4.340 -0.008 0.000 0.272 100 L C 0.049 177.154 176.870 0.392 0.000 1.035 100 L CA -0.744 54.303 54.840 0.346 0.000 0.807 100 L CB 0.894 43.063 42.059 0.184 0.000 1.237 100 L HN 0.570 nan 8.230 nan 0.000 0.442 101 H N 3.459 122.754 119.070 0.376 0.000 2.609 101 H HA 0.464 5.015 4.556 -0.009 0.000 0.344 101 H C -1.050 174.316 175.328 0.063 0.000 1.040 101 H CA -0.544 55.615 56.048 0.185 0.000 1.216 101 H CB 1.789 31.651 29.762 0.167 0.000 1.529 101 H HN 0.233 nan 8.280 nan 0.000 0.519 102 I N 6.840 127.477 120.570 0.112 0.000 2.412 102 I HA 0.193 4.357 4.170 -0.008 0.000 0.296 102 I C -1.587 174.579 176.117 0.081 0.000 0.987 102 I CA -2.657 58.704 61.300 0.102 0.000 1.180 102 I CB 1.781 39.808 38.000 0.044 0.000 1.340 102 I HN 0.455 nan 8.210 nan 0.000 0.455 103 P HA -0.041 nan 4.420 nan 0.000 0.249 103 P C 1.138 178.562 177.300 0.207 0.000 1.229 103 P CA 0.507 63.672 63.100 0.108 0.000 0.788 103 P CB 0.209 31.963 31.700 0.090 0.000 1.072 104 W N 1.971 123.343 121.300 0.119 0.000 2.304 104 W HA -0.127 4.528 4.660 -0.008 0.000 0.315 104 W C 0.992 177.566 176.519 0.092 0.000 1.233 104 W CA 1.165 58.572 57.345 0.103 0.000 1.261 104 W CB -1.774 27.766 29.460 0.133 0.000 1.150 104 W HN 0.121 nan 8.180 nan 0.000 0.494 105 D N -0.246 120.361 120.400 0.344 0.000 2.395 105 D HA 0.025 4.660 4.640 -0.008 0.000 0.226 105 D C 0.368 176.703 176.300 0.058 0.000 1.146 105 D CA 0.081 54.187 54.000 0.177 0.000 0.830 105 D CB -0.264 40.658 40.800 0.203 0.000 0.958 105 D HN 0.070 nan 8.370 nan 0.000 0.501 106 K N 1.181 121.626 120.400 0.075 0.000 2.451 106 K HA 0.315 4.630 4.320 -0.008 0.000 0.280 106 K C -0.406 176.183 176.600 -0.017 0.000 1.020 106 K CA 0.114 56.419 56.287 0.030 0.000 1.008 106 K CB 0.448 32.981 32.500 0.055 0.000 0.917 106 K HN 0.091 nan 8.250 nan 0.000 0.478 107 A N 3.438 126.242 122.820 -0.026 0.000 2.567 107 A HA 0.156 4.471 4.320 -0.008 0.000 0.291 107 A C -1.672 175.931 177.584 0.032 0.000 1.048 107 A CA -0.917 51.114 52.037 -0.011 0.000 0.661 107 A CB 0.786 19.699 19.000 -0.144 0.000 1.288 107 A HN 0.797 nan 8.150 nan 0.000 0.424 108 D N 1.050 121.505 120.400 0.093 0.000 2.472 108 D HA 0.298 4.933 4.640 -0.008 0.000 0.248 108 D C -1.454 174.883 176.300 0.062 0.000 1.174 108 D CA -0.587 53.459 54.000 0.077 0.000 0.883 108 D CB 0.875 41.735 40.800 0.100 0.000 1.149 108 D HN 0.123 nan 8.370 nan 0.000 0.488 109 P HA -0.210 nan 4.420 nan 0.000 0.216 109 P C 0.843 178.155 177.300 0.019 0.000 1.153 109 P CA 1.645 64.736 63.100 -0.014 0.000 0.858 109 P CB 0.156 31.842 31.700 -0.024 0.000 0.789 110 K N -0.343 120.081 120.400 0.041 0.000 2.057 110 K HA -0.181 4.134 4.320 -0.008 0.000 0.207 110 K C 2.131 178.783 176.600 0.087 0.000 1.049 110 K CA 1.337 57.657 56.287 0.055 0.000 0.931 110 K CB -0.388 32.139 32.500 0.045 0.000 0.714 110 K HN 0.274 nan 8.250 nan 0.000 0.440 111 E N 0.898 121.169 120.200 0.118 0.000 2.106 111 E HA -0.117 4.227 4.350 -0.008 0.000 0.192 111 E C 2.109 178.872 176.600 0.272 0.000 0.984 111 E CA 0.636 57.141 56.400 0.175 0.000 0.806 111 E CB 0.028 29.870 29.700 0.237 0.000 0.750 111 E HN 0.215 nan 8.360 nan 0.000 0.458 112 L N 0.713 122.080 121.223 0.241 0.000 1.994 112 L HA -0.223 4.112 4.340 -0.008 0.000 0.208 112 L C 2.566 179.608 176.870 0.287 0.000 1.071 112 L CA 1.155 56.132 54.840 0.228 0.000 0.745 112 L CB -0.343 41.687 42.059 -0.048 0.000 0.892 112 L HN 0.024 nan 8.230 nan 0.000 0.431 113 K N 0.521 121.030 120.400 0.182 0.000 2.063 113 K HA -0.152 4.163 4.320 -0.008 0.000 0.208 113 K C 1.986 178.718 176.600 0.221 0.000 1.048 113 K CA 1.716 58.161 56.287 0.263 0.000 0.928 113 K CB -0.435 32.151 32.500 0.143 0.000 0.713 113 K HN 0.248 nan 8.250 nan 0.000 0.442 114 A N 0.425 123.338 122.820 0.155 0.000 1.933 114 A HA -0.142 4.173 4.320 -0.008 0.000 0.218 114 A C 2.193 179.843 177.584 0.110 0.000 1.175 114 A CA 1.852 53.952 52.037 0.106 0.000 0.628 114 A CB -0.546 18.497 19.000 0.072 0.000 0.814 114 A HN 0.298 nan 8.150 nan 0.000 0.444 115 R N -0.031 120.570 120.500 0.169 0.000 2.075 115 R HA -0.013 4.322 4.340 -0.008 0.000 0.232 115 R C 2.176 178.561 176.300 0.140 0.000 1.126 115 R CA 1.765 57.965 56.100 0.167 0.000 0.963 115 R CB -1.319 29.162 30.300 0.300 0.000 0.858 115 R HN 0.389 nan 8.270 nan 0.000 0.435 116 G N 0.237 109.157 108.800 0.199 0.000 2.421 116 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.216 116 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.216 116 G C 1.000 175.875 174.900 -0.042 0.000 1.171 116 G CA 0.986 46.100 45.100 0.023 0.000 0.775 116 G HN 0.323 nan 8.290 nan 0.000 0.543 117 D N 1.090 121.503 120.400 0.021 0.000 2.123 117 D HA -0.062 4.573 4.640 -0.008 0.000 0.196 117 D C 2.809 179.088 176.300 -0.034 0.000 0.992 117 D CA 1.270 55.263 54.000 -0.013 0.000 0.833 117 D CB -0.473 40.340 40.800 0.021 0.000 0.954 117 D HN 0.312 nan 8.370 nan 0.000 0.455 118 A N 0.364 123.177 122.820 -0.012 0.000 1.972 118 A HA -0.079 4.236 4.320 -0.008 0.000 0.219 118 A C 2.223 179.768 177.584 -0.065 0.000 1.169 118 A CA 0.836 52.856 52.037 -0.027 0.000 0.635 118 A CB -0.531 18.467 19.000 -0.003 0.000 0.810 118 A HN 0.234 nan 8.150 nan 0.000 0.446 119 L N -1.339 119.843 121.223 -0.068 0.000 2.592 119 L HA 0.234 4.569 4.340 -0.008 0.000 0.227 119 L C 1.458 178.231 176.870 -0.162 0.000 1.127 119 L CA 0.443 55.220 54.840 -0.106 0.000 0.884 119 L CB -0.079 41.940 42.059 -0.067 0.000 1.065 119 L HN 0.547 nan 8.230 nan 0.000 0.457 120 G N 1.125 109.831 108.800 -0.158 0.000 2.198 120 G HA2 -0.256 3.699 3.960 -0.008 0.000 0.257 120 G HA3 -0.256 3.699 3.960 -0.008 0.000 0.257 120 G C -0.203 174.568 174.900 -0.215 0.000 1.042 120 G CA -0.072 44.919 45.100 -0.182 0.000 0.791 120 G HN 0.230 nan 8.290 nan 0.000 0.502 121 L N -0.405 120.674 121.223 -0.240 0.000 2.362 121 L HA 0.814 5.149 4.340 -0.008 0.000 0.271 121 L C 0.970 177.558 176.870 -0.470 0.000 1.002 121 L CA -0.566 54.071 54.840 -0.338 0.000 0.818 121 L CB 2.036 43.888 42.059 -0.345 0.000 1.298 121 L HN 0.240 nan 8.230 nan 0.000 0.420 122 G N 0.664 109.171 108.800 -0.489 0.000 2.753 122 G HA2 0.732 4.686 3.960 -0.008 0.000 0.285 122 G HA3 0.732 4.686 3.960 -0.008 0.000 0.285 122 G C -1.498 172.963 174.900 -0.732 0.000 1.344 122 G CA -0.379 44.428 45.100 -0.488 0.000 1.050 122 G HN 0.265 nan 8.290 nan 0.000 0.532 123 F N -0.087 119.836 119.950 -0.045 0.000 2.518 123 F HA 0.363 4.885 4.527 -0.008 0.000 0.323 123 F C 0.344 176.116 175.800 -0.048 0.000 1.129 123 F CA -0.902 57.079 58.000 -0.032 0.000 0.920 123 F CB 2.163 41.158 39.000 -0.007 0.000 1.160 123 F HN 0.354 nan 8.300 nan 0.000 0.440 124 D N 1.236 121.712 120.400 0.126 0.000 2.430 124 D HA 0.495 5.130 4.640 -0.008 0.000 0.285 124 D C -0.030 176.306 176.300 0.059 0.000 1.210 124 D CA -0.199 53.839 54.000 0.063 0.000 1.080 124 D CB 1.243 42.081 40.800 0.062 0.000 1.134 124 D HN 0.613 nan 8.370 nan 0.000 0.562 125 A N 0.607 123.465 122.820 0.063 0.000 2.531 125 A HA 0.149 4.464 4.320 -0.008 0.000 0.236 125 A C 0.610 178.247 177.584 0.088 0.000 1.062 125 A CA 0.091 52.150 52.037 0.037 0.000 0.760 125 A CB 0.036 19.142 19.000 0.177 0.000 0.995 125 A HN 0.414 nan 8.150 nan 0.000 0.501 126 M N 2.094 121.719 119.600 0.040 0.000 2.241 126 M HA 0.208 4.683 4.480 -0.008 0.000 0.335 126 M C 0.044 176.373 176.300 0.048 0.000 1.122 126 M CA 0.195 55.535 55.300 0.067 0.000 1.164 126 M CB 0.174 32.825 32.600 0.085 0.000 1.459 126 M HN 0.668 nan 8.290 nan 0.000 0.461 127 N N 0.896 119.566 118.700 -0.051 0.000 2.399 127 N HA 0.308 5.043 4.740 -0.008 0.000 0.284 127 N C -0.913 174.383 175.510 -0.356 0.000 1.025 127 N CA -0.226 52.675 53.050 -0.249 0.000 0.885 127 N CB 1.856 40.002 38.487 -0.569 0.000 1.339 127 N HN 0.630 nan 8.380 nan 0.000 0.487 128 S N 1.548 117.163 115.700 -0.141 0.000 2.652 128 S HA 0.358 4.823 4.470 -0.008 0.000 0.270 128 S C -0.015 174.650 174.600 0.107 0.000 1.243 128 S CA -0.701 57.516 58.200 0.028 0.000 0.999 128 S CB 1.577 64.810 63.200 0.055 0.000 0.973 128 S HN 0.557 nan 8.310 nan 0.000 0.544 129 N N 0.659 119.443 118.700 0.139 0.000 2.609 129 N HA 0.255 4.990 4.740 -0.008 0.000 0.268 129 N C -0.682 174.428 175.510 -0.667 0.000 1.106 129 N CA -0.371 52.401 53.050 -0.464 0.000 0.823 129 N CB 1.354 39.394 38.487 -0.746 0.000 1.263 129 N HN 0.855 nan 8.380 nan 0.000 0.533 130 T N 0.096 114.304 114.554 -0.576 0.000 3.380 130 T HA 0.230 4.575 4.350 -0.008 0.000 0.289 130 T C 0.358 174.718 174.700 -0.567 0.000 1.012 130 T CA -0.494 61.122 62.100 -0.807 0.000 0.944 130 T CB -1.236 67.033 68.868 -0.998 0.000 1.172 130 T HN 0.263 nan 8.240 nan 0.000 0.502 131 F N 0.384 120.202 119.950 -0.220 0.000 2.683 131 F HA 0.670 5.192 4.527 -0.009 0.000 0.306 131 F C 0.107 175.919 175.800 0.020 0.000 1.102 131 F CA -1.064 56.849 58.000 -0.145 0.000 1.244 131 F CB -0.193 38.681 39.000 -0.211 0.000 1.029 131 F HN 0.310 nan 8.300 nan 0.000 0.545 132 S N -1.289 114.382 115.700 -0.049 0.000 2.565 132 S HA 0.476 4.941 4.470 -0.008 0.000 0.269 132 S C -1.776 172.851 174.600 0.045 0.000 1.153 132 S CA -0.944 57.284 58.200 0.047 0.000 0.835 132 S CB 2.037 65.262 63.200 0.042 0.000 1.122 132 S HN 0.012 nan 8.310 nan 0.000 0.462 133 D N 1.290 121.701 120.400 0.018 0.000 2.198 133 D HA 0.692 5.327 4.640 -0.008 0.000 0.245 133 D C 0.056 176.327 176.300 -0.049 0.000 1.079 133 D CA 0.015 53.978 54.000 -0.062 0.000 0.854 133 D CB 1.706 42.449 40.800 -0.095 0.000 1.148 133 D HN 0.860 nan 8.370 nan 0.000 0.456 134 A N 2.951 125.725 122.820 -0.077 0.000 2.282 134 A HA 0.650 4.965 4.320 -0.008 0.000 0.319 134 A C -2.358 175.196 177.584 -0.050 0.000 1.121 134 A CA -1.406 50.607 52.037 -0.041 0.000 0.836 134 A CB 0.314 19.290 19.000 -0.041 0.000 1.146 134 A HN 0.322 nan 8.150 nan 0.000 0.494 135 P HA 0.298 nan 4.420 nan 0.000 0.265 135 P C 0.965 178.240 177.300 -0.042 0.000 1.193 135 P CA 1.855 64.937 63.100 -0.029 0.000 0.765 135 P CB 0.666 32.361 31.700 -0.008 0.000 0.823 136 G N 1.581 110.348 108.800 -0.054 0.000 2.179 136 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.260 136 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.260 136 G C 0.347 175.190 174.900 -0.095 0.000 0.977 136 G CA -0.018 45.044 45.100 -0.064 0.000 0.641 136 G HN 0.661 nan 8.290 nan 0.000 0.533 137 Q N 0.340 120.070 119.800 -0.116 0.000 2.263 137 Q HA 0.503 4.837 4.340 -0.008 0.000 0.289 137 Q C 1.779 177.648 176.000 -0.218 0.000 1.061 137 Q CA 0.682 56.383 55.803 -0.169 0.000 0.927 137 Q CB 0.647 29.255 28.738 -0.216 0.000 1.154 137 Q HN 0.745 nan 8.270 nan 0.000 0.378 138 A N 5.285 127.946 122.820 -0.266 0.000 1.898 138 A HA -0.083 4.231 4.320 -0.008 0.000 0.216 138 A C 0.180 177.376 177.584 -0.647 0.000 1.181 138 A CA 1.064 52.837 52.037 -0.441 0.000 0.620 138 A CB 0.009 18.710 19.000 -0.499 0.000 0.819 138 A HN 0.804 nan 8.150 nan 0.000 0.442 139 H N -0.801 118.136 119.070 -0.223 0.000 2.589 139 H HA 0.426 4.977 4.556 -0.008 0.000 0.351 139 H C -0.680 174.392 175.328 -0.427 0.000 1.074 139 H CA -0.545 55.344 56.048 -0.265 0.000 1.203 139 H CB 1.537 31.150 29.762 -0.247 0.000 1.558 139 H HN 0.233 nan 8.280 nan 0.000 0.522 140 S N 1.692 117.277 115.700 -0.192 0.000 2.580 140 S HA 0.099 4.564 4.470 -0.008 0.000 0.274 140 S C 0.036 174.531 174.600 -0.176 0.000 1.329 140 S CA -0.361 57.696 58.200 -0.238 0.000 1.036 140 S CB 0.281 63.426 63.200 -0.091 0.000 0.919 140 S HN 0.454 nan 8.310 nan 0.000 0.515 141 Y N 2.558 122.856 120.300 -0.004 0.000 2.571 141 Y HA 0.320 4.865 4.550 -0.009 0.000 0.275 141 Y C 1.774 177.686 175.900 0.018 0.000 1.179 141 Y CA -0.557 57.563 58.100 0.033 0.000 1.242 141 Y CB -0.472 37.975 38.460 -0.021 0.000 1.126 141 Y HN 0.732 nan 8.280 nan 0.000 0.524 142 K N 0.034 120.460 120.400 0.043 0.000 2.074 142 K HA -0.219 4.096 4.320 -0.008 0.000 0.209 142 K C 0.215 176.661 176.600 -0.257 0.000 1.048 142 K CA 1.907 58.074 56.287 -0.201 0.000 0.926 142 K CB -0.156 32.061 32.500 -0.472 0.000 0.713 142 K HN 0.317 nan 8.250 nan 0.000 0.444 143 Y N -0.204 120.208 120.300 0.186 0.000 2.658 143 Y HA 0.346 4.893 4.550 -0.006 0.000 0.276 143 Y C 0.591 176.500 175.900 0.014 0.000 1.167 143 Y CA 0.127 58.257 58.100 0.050 0.000 1.230 143 Y CB 1.034 39.447 38.460 -0.079 0.000 1.144 143 Y HN 0.300 nan 8.280 nan 0.000 0.529 144 G N -0.574 108.391 108.800 0.275 0.000 2.354 144 G HA2 0.198 4.153 3.960 -0.008 0.000 0.582 144 G HA3 0.198 4.153 3.960 -0.008 0.000 0.582 144 G C 0.010 175.113 174.900 0.338 0.000 1.316 144 G CA -0.232 45.000 45.100 0.220 0.000 0.995 144 G HN 0.316 nan 8.290 nan 0.000 0.573 145 S N -1.301 114.483 115.700 0.140 0.000 4.163 145 S HA 0.347 4.812 4.470 -0.008 0.000 0.164 145 S C 2.022 176.653 174.600 0.051 0.000 0.896 145 S CA 0.609 58.805 58.200 -0.007 0.000 1.125 145 S CB -0.234 62.629 63.200 -0.561 0.000 1.698 145 S HN 0.926 nan 8.310 nan 0.000 0.817 146 L N 2.824 124.039 121.223 -0.014 0.000 2.265 146 L HA 0.070 4.405 4.340 -0.008 0.000 0.215 146 L C 2.122 179.045 176.870 0.088 0.000 1.117 146 L CA 1.459 56.304 54.840 0.009 0.000 0.782 146 L CB -0.488 41.539 42.059 -0.054 0.000 0.914 146 L HN 0.709 nan 8.230 nan 0.000 0.441 147 S N -3.238 112.556 115.700 0.157 0.000 2.593 147 S HA 0.056 4.520 4.470 -0.008 0.000 0.236 147 S C 0.676 175.367 174.600 0.153 0.000 0.991 147 S CA -0.610 57.694 58.200 0.172 0.000 0.963 147 S CB -0.311 63.015 63.200 0.210 0.000 0.865 147 S HN 0.296 nan 8.310 nan 0.000 0.488 148 H N 2.814 121.934 119.070 0.083 0.000 2.948 148 H HA 0.055 4.606 4.556 -0.008 0.000 0.351 148 H C 1.616 176.979 175.328 0.058 0.000 1.079 148 H CA 1.694 57.797 56.048 0.092 0.000 1.407 148 H CB 1.447 31.277 29.762 0.114 0.000 1.373 148 H HN 0.451 nan 8.280 nan 0.000 0.605 149 T N 0.938 115.527 114.554 0.059 0.000 2.962 149 T HA -0.152 4.193 4.350 -0.008 0.000 0.270 149 T C 0.921 175.736 174.700 0.192 0.000 1.088 149 T CA 0.571 62.727 62.100 0.094 0.000 1.127 149 T CB -0.071 68.788 68.868 -0.016 0.000 0.883 149 T HN 0.426 nan 8.240 nan 0.000 0.493 150 N N 1.049 120.007 118.700 0.430 0.000 2.411 150 N HA 0.535 5.270 4.740 -0.008 0.000 0.259 150 N C 1.133 176.642 175.510 -0.001 0.000 1.103 150 N CA 0.321 53.450 53.050 0.131 0.000 0.954 150 N CB 1.078 39.562 38.487 -0.005 0.000 1.085 150 N HN 0.208 nan 8.380 nan 0.000 0.485 151 A N 4.045 126.848 122.820 -0.028 0.000 1.917 151 A HA -0.166 4.149 4.320 -0.008 0.000 0.219 151 A C 2.082 179.600 177.584 -0.110 0.000 1.182 151 A CA 2.033 54.041 52.037 -0.048 0.000 0.633 151 A CB -1.216 17.762 19.000 -0.037 0.000 0.819 151 A HN 0.779 nan 8.150 nan 0.000 0.448 152 A N -1.278 121.421 122.820 -0.201 0.000 1.972 152 A HA -0.062 4.253 4.320 -0.008 0.000 0.219 152 A C 2.265 179.596 177.584 -0.421 0.000 1.169 152 A CA 2.235 54.087 52.037 -0.308 0.000 0.635 152 A CB -1.089 17.650 19.000 -0.434 0.000 0.810 152 A HN 0.457 nan 8.150 nan 0.000 0.446 153 T N -0.421 113.844 114.554 -0.481 0.000 2.812 153 T HA -0.088 4.257 4.350 -0.008 0.000 0.264 153 T C 2.050 176.724 174.700 -0.043 0.000 1.042 153 T CA 1.290 63.195 62.100 -0.326 0.000 1.140 153 T CB -0.196 68.341 68.868 -0.551 0.000 0.870 153 T HN 0.516 nan 8.240 nan 0.000 0.445 154 R N 1.153 121.633 120.500 -0.033 0.000 2.081 154 R HA 0.048 4.383 4.340 -0.008 0.000 0.235 154 R C 2.831 179.135 176.300 0.006 0.000 1.131 154 R CA 1.272 57.384 56.100 0.019 0.000 0.960 154 R CB -0.510 29.800 30.300 0.016 0.000 0.856 154 R HN 0.354 nan 8.270 nan 0.000 0.436 155 A N 1.216 124.026 122.820 -0.017 0.000 1.933 155 A HA -0.250 4.065 4.320 -0.008 0.000 0.218 155 A C 2.141 179.743 177.584 0.031 0.000 1.175 155 A CA 1.440 53.473 52.037 -0.006 0.000 0.628 155 A CB -0.514 18.474 19.000 -0.019 0.000 0.814 155 A HN 0.398 nan 8.150 nan 0.000 0.444 156 Q N -0.497 119.340 119.800 0.062 0.000 2.084 156 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 156 Q C 2.170 178.272 176.000 0.170 0.000 0.978 156 Q CA 1.643 57.520 55.803 0.124 0.000 0.844 156 Q CB -0.351 28.487 28.738 0.166 0.000 0.898 156 Q HN 0.589 nan 8.270 nan 0.000 0.426 157 A N 0.006 122.932 122.820 0.177 0.000 1.902 157 A HA -0.121 4.194 4.320 -0.008 0.000 0.217 157 A C 2.213 179.835 177.584 0.064 0.000 1.181 157 A CA 1.464 53.564 52.037 0.104 0.000 0.623 157 A CB -0.710 18.267 19.000 -0.039 0.000 0.818 157 A HN 0.310 nan 8.150 nan 0.000 0.443 158 V N 0.125 120.053 119.914 0.024 0.000 2.295 158 V HA -0.235 3.880 4.120 -0.008 0.000 0.246 158 V C 2.642 178.733 176.094 -0.005 0.000 1.049 158 V CA 2.425 64.717 62.300 -0.013 0.000 1.024 158 V CB -0.663 31.141 31.823 -0.032 0.000 0.648 158 V HN 0.717 nan 8.190 nan 0.000 0.447 159 E N -0.077 120.136 120.200 0.022 0.000 2.110 159 E HA -0.259 4.085 4.350 -0.008 0.000 0.193 159 E C 2.199 178.812 176.600 0.022 0.000 0.988 159 E CA 1.705 58.112 56.400 0.013 0.000 0.804 159 E CB -0.518 29.200 29.700 0.029 0.000 0.745 159 E HN 0.757 nan 8.360 nan 0.000 0.458 160 H N 0.053 119.116 119.070 -0.012 0.000 2.353 160 H HA -0.056 4.494 4.556 -0.009 0.000 0.300 160 H C 1.651 176.953 175.328 -0.043 0.000 1.090 160 H CA 1.593 57.630 56.048 -0.018 0.000 1.327 160 H CB 0.049 29.813 29.762 0.004 0.000 1.383 160 H HN 0.198 nan 8.280 nan 0.000 0.508 161 N N 0.712 119.320 118.700 -0.153 0.000 2.166 161 N HA -0.115 4.620 4.740 -0.008 0.000 0.186 161 N C 2.328 177.721 175.510 -0.196 0.000 1.019 161 N CA 0.903 53.832 53.050 -0.201 0.000 0.856 161 N CB -0.027 38.410 38.487 -0.083 0.000 0.993 161 N HN 0.385 nan 8.380 nan 0.000 0.426 162 L N 1.229 122.361 121.223 -0.152 0.000 2.083 162 L HA -0.128 4.207 4.340 -0.008 0.000 0.209 162 L C 2.484 179.247 176.870 -0.178 0.000 1.083 162 L CA 0.999 55.742 54.840 -0.162 0.000 0.752 162 L CB -0.362 41.623 42.059 -0.123 0.000 0.899 162 L HN 0.238 nan 8.230 nan 0.000 0.433 163 E N -0.170 119.926 120.200 -0.173 0.000 2.106 163 E HA -0.228 4.117 4.350 -0.008 0.000 0.192 163 E C 2.320 178.812 176.600 -0.180 0.000 0.984 163 E CA 1.526 57.832 56.400 -0.157 0.000 0.806 163 E CB 0.029 29.652 29.700 -0.129 0.000 0.750 163 E HN 0.544 nan 8.360 nan 0.000 0.458 164 C N 0.455 119.604 119.300 -0.251 0.000 2.425 164 C HA -0.077 4.378 4.460 -0.008 0.000 0.277 164 C C 2.545 177.487 174.990 -0.080 0.000 1.280 164 C CA 0.331 59.239 59.018 -0.182 0.000 1.744 164 C CB -0.835 26.770 27.740 -0.226 0.000 1.989 164 C HN 0.493 nan 8.230 nan 0.000 0.491 165 I N 0.708 121.186 120.570 -0.153 0.000 2.252 165 I HA -0.159 4.006 4.170 -0.008 0.000 0.245 165 I C 2.581 178.523 176.117 -0.290 0.000 1.102 165 I CA 1.292 62.406 61.300 -0.310 0.000 1.385 165 I CB -0.545 37.135 38.000 -0.533 0.000 1.064 165 I HN 0.334 nan 8.210 nan 0.000 0.414 166 E N 0.904 120.975 120.200 -0.214 0.000 2.077 166 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 166 E C 2.275 178.826 176.600 -0.081 0.000 0.989 166 E CA 1.311 57.617 56.400 -0.156 0.000 0.800 166 E CB -0.230 29.393 29.700 -0.127 0.000 0.746 166 E HN 0.537 nan 8.360 nan 0.000 0.452 167 I N 0.619 121.152 120.570 -0.062 0.000 2.179 167 I HA -0.181 3.984 4.170 -0.008 0.000 0.242 167 I C 2.512 178.628 176.117 -0.002 0.000 1.088 167 I CA 1.292 62.567 61.300 -0.042 0.000 1.357 167 I CB -0.624 37.343 38.000 -0.056 0.000 1.051 167 I HN 0.116 nan 8.210 nan 0.000 0.409 168 G N 0.965 109.822 108.800 0.096 0.000 2.440 168 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.218 168 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.218 168 G C 1.718 176.803 174.900 0.309 0.000 1.154 168 G CA 0.669 45.914 45.100 0.242 0.000 0.767 168 G HN 0.323 nan 8.290 nan 0.000 0.552 169 K N 0.548 121.119 120.400 0.285 0.000 2.103 169 K HA 0.031 4.346 4.320 -0.008 0.000 0.207 169 K C 2.818 179.485 176.600 0.112 0.000 1.048 169 K CA 1.047 57.462 56.287 0.214 0.000 0.930 169 K CB -0.178 32.314 32.500 -0.013 0.000 0.716 169 K HN 0.290 nan 8.250 nan 0.000 0.444 170 A N 1.356 124.206 122.820 0.049 0.000 2.014 170 A HA -0.043 4.272 4.320 -0.008 0.000 0.218 170 A C 1.953 179.551 177.584 0.023 0.000 1.163 170 A CA 0.959 53.009 52.037 0.022 0.000 0.652 170 A CB -0.517 18.479 19.000 -0.007 0.000 0.808 170 A HN 0.467 nan 8.150 nan 0.000 0.449 171 I N -5.849 114.723 120.570 0.004 0.000 4.018 171 I HA 0.512 4.677 4.170 -0.008 0.000 0.337 171 I C 1.085 177.280 176.117 0.132 0.000 1.327 171 I CA 0.614 61.905 61.300 -0.014 0.000 1.100 171 I CB 0.343 38.129 38.000 -0.356 0.000 1.025 171 I HN 0.301 nan 8.210 nan 0.000 0.396 172 G N 1.561 110.436 108.800 0.125 0.000 2.163 172 G HA2 -0.259 3.696 3.960 -0.008 0.000 0.213 172 G HA3 -0.259 3.696 3.960 -0.008 0.000 0.213 172 G C 0.279 175.229 174.900 0.084 0.000 0.991 172 G CA 0.230 45.407 45.100 0.129 0.000 0.653 172 G HN 0.547 nan 8.290 nan 0.000 0.518 173 S N -0.338 115.401 115.700 0.065 0.000 2.603 173 S HA 0.630 5.095 4.470 -0.008 0.000 0.268 173 S C 0.939 175.248 174.600 -0.485 0.000 1.317 173 S CA 0.201 58.328 58.200 -0.120 0.000 1.012 173 S CB 0.804 63.952 63.200 -0.086 0.000 0.926 173 S HN 0.184 nan 8.310 nan 0.000 0.539 174 K N 1.349 121.224 120.400 -0.875 0.000 2.619 174 K HA 0.470 4.785 4.320 -0.008 0.000 0.201 174 K C -0.554 175.044 176.600 -1.670 0.000 1.090 174 K CA -0.021 55.394 56.287 -1.454 0.000 1.063 174 K CB 0.746 32.877 32.500 -0.615 0.000 0.810 174 K HN 0.610 nan 8.250 nan 0.000 0.506 175 A N 0.695 122.555 122.820 -1.599 0.000 2.608 175 A HA 0.663 4.978 4.320 -0.008 0.000 0.292 175 A C -2.145 175.184 177.584 -0.425 0.000 1.066 175 A CA -0.727 50.785 52.037 -0.874 0.000 0.676 175 A CB 1.283 19.892 19.000 -0.652 0.000 1.277 175 A HN 0.085 nan 8.150 nan 0.000 0.413 176 L N 0.691 121.830 121.223 -0.139 0.000 2.381 176 L HA 0.780 5.115 4.340 -0.008 0.000 0.274 176 L C -0.551 176.332 176.870 0.022 0.000 0.988 176 L CA 0.261 55.132 54.840 0.052 0.000 0.824 176 L CB 2.079 44.236 42.059 0.164 0.000 1.263 176 L HN 0.654 nan 8.230 nan 0.000 0.410 177 T N 4.550 119.176 114.554 0.121 0.000 2.767 177 T HA 0.589 4.934 4.350 -0.008 0.000 0.284 177 T C -0.650 174.146 174.700 0.160 0.000 0.973 177 T CA -0.303 61.921 62.100 0.207 0.000 0.996 177 T CB 1.233 70.258 68.868 0.261 0.000 0.927 177 T HN 0.365 nan 8.240 nan 0.000 0.456 178 V N 4.512 124.536 119.914 0.182 0.000 2.326 178 V HA 0.434 4.549 4.120 -0.008 0.000 0.281 178 V C -0.902 175.341 176.094 0.249 0.000 1.015 178 V CA -0.988 61.418 62.300 0.177 0.000 0.823 178 V CB 0.792 32.693 31.823 0.130 0.000 1.009 178 V HN 0.908 nan 8.190 nan 0.000 0.436 179 W N 8.408 129.778 121.300 0.115 0.000 2.600 179 W HA 0.811 5.467 4.660 -0.007 0.000 0.325 179 W C -0.752 175.847 176.519 0.133 0.000 1.034 179 W CA -0.925 56.476 57.345 0.093 0.000 1.226 179 W CB 1.299 30.794 29.460 0.057 0.000 1.379 179 W HN 0.598 nan 8.180 nan 0.000 0.466 180 I N 2.837 122.844 120.570 -0.939 0.000 3.002 180 I HA 0.808 4.972 4.170 -0.008 0.000 0.310 180 I C 0.787 176.142 176.117 -1.270 0.000 1.087 180 I CA -1.187 59.593 61.300 -0.867 0.000 1.017 180 I CB 2.165 39.972 38.000 -0.321 0.000 1.226 180 I HN 0.640 nan 8.210 nan 0.000 0.443 181 G N 1.257 109.547 108.800 -0.850 0.000 3.042 181 G HA2 0.049 4.004 3.960 -0.008 0.000 0.212 181 G HA3 0.049 4.004 3.960 -0.008 0.000 0.212 181 G C -0.002 174.714 174.900 -0.306 0.000 1.166 181 G CA -0.133 44.616 45.100 -0.584 0.000 0.767 181 G HN 0.729 nan 8.290 nan 0.000 0.546 182 D N 0.934 121.187 120.400 -0.245 0.000 2.752 182 D HA 0.397 5.032 4.640 -0.008 0.000 0.225 182 D C 0.938 177.176 176.300 -0.104 0.000 1.104 182 D CA 1.818 55.749 54.000 -0.115 0.000 0.832 182 D CB 0.788 41.554 40.800 -0.057 0.000 1.161 182 D HN 0.379 nan 8.370 nan 0.000 0.505 183 G N 0.112 108.888 108.800 -0.040 0.000 2.356 183 G HA2 0.511 4.466 3.960 -0.008 0.000 0.281 183 G HA3 0.511 4.466 3.960 -0.008 0.000 0.281 183 G C -1.364 173.573 174.900 0.061 0.000 1.246 183 G CA -0.160 44.932 45.100 -0.013 0.000 0.889 183 G HN 0.769 nan 8.290 nan 0.000 0.486 184 S N -1.242 114.521 115.700 0.105 0.000 2.588 184 S HA 0.653 5.117 4.470 -0.008 0.000 0.275 184 S C -0.352 174.347 174.600 0.165 0.000 1.130 184 S CA -0.714 57.599 58.200 0.187 0.000 0.855 184 S CB 2.230 65.614 63.200 0.305 0.000 1.116 184 S HN 0.412 nan 8.310 nan 0.000 0.472 185 N N -0.445 118.307 118.700 0.086 0.000 2.220 185 N HA 0.418 5.153 4.740 -0.008 0.000 0.195 185 N C -1.452 173.715 175.510 -0.571 0.000 1.123 185 N CA 0.211 53.142 53.050 -0.199 0.000 0.874 185 N CB 0.031 38.297 38.487 -0.367 0.000 0.995 185 N HN 0.587 nan 8.380 nan 0.000 0.498 186 F N -0.078 119.948 119.950 0.126 0.000 2.591 186 F HA 0.446 4.967 4.527 -0.009 0.000 0.309 186 F C -2.286 173.310 175.800 -0.342 0.000 1.098 186 F CA -2.494 55.438 58.000 -0.113 0.000 0.937 186 F CB 1.835 40.801 39.000 -0.057 0.000 1.250 186 F HN -0.296 nan 8.300 nan 0.000 0.447 187 P HA 0.214 nan 4.420 nan 0.000 0.265 187 P C 0.719 177.916 177.300 -0.172 0.000 1.193 187 P CA 1.302 64.040 63.100 -0.602 0.000 0.765 187 P CB 0.723 32.112 31.700 -0.519 0.000 0.823 188 G N 2.179 110.901 108.800 -0.129 0.000 2.284 188 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.247 188 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.247 188 G C 1.294 176.158 174.900 -0.059 0.000 1.012 188 G CA 0.535 45.569 45.100 -0.109 0.000 0.618 188 G HN 0.570 nan 8.290 nan 0.000 0.521 189 Q N 0.627 120.438 119.800 0.019 0.000 2.112 189 Q HA 0.048 4.383 4.340 -0.008 0.000 0.206 189 Q C 0.932 176.945 176.000 0.023 0.000 0.987 189 Q CA 1.831 57.668 55.803 0.056 0.000 0.858 189 Q CB -0.097 28.754 28.738 0.189 0.000 0.905 189 Q HN 0.579 nan 8.270 nan 0.000 0.420 190 S N 0.525 116.248 115.700 0.037 0.000 2.566 190 S HA 0.302 4.767 4.470 -0.008 0.000 0.298 190 S C -0.881 173.668 174.600 -0.084 0.000 1.083 190 S CA -0.927 57.288 58.200 0.024 0.000 0.978 190 S CB 1.568 64.847 63.200 0.132 0.000 1.073 190 S HN 0.319 nan 8.310 nan 0.000 0.491 191 N N 1.627 120.296 118.700 -0.052 0.000 2.439 191 N HA 0.159 4.894 4.740 -0.008 0.000 0.249 191 N C 0.284 175.822 175.510 0.048 0.000 1.003 191 N CA -0.321 52.671 53.050 -0.097 0.000 0.942 191 N CB 0.141 38.604 38.487 -0.040 0.000 1.115 191 N HN 0.378 nan 8.380 nan 0.000 0.505 192 F N 2.166 122.142 119.950 0.043 0.000 2.087 192 F HA -0.204 4.322 4.527 -0.003 0.000 0.299 192 F C 2.451 178.286 175.800 0.057 0.000 1.100 192 F CA 1.272 59.286 58.000 0.024 0.000 1.226 192 F CB -1.252 37.743 39.000 -0.007 0.000 0.983 192 F HN 0.426 nan 8.300 nan 0.000 0.479 193 T N -0.022 114.690 114.554 0.263 0.000 2.737 193 T HA -0.126 4.219 4.350 -0.008 0.000 0.265 193 T C 2.144 176.952 174.700 0.182 0.000 1.038 193 T CA 1.227 63.456 62.100 0.214 0.000 1.144 193 T CB -0.199 68.756 68.868 0.145 0.000 0.866 193 T HN 0.168 nan 8.240 nan 0.000 0.434 194 R N 0.963 121.536 120.500 0.121 0.000 2.081 194 R HA 0.014 4.349 4.340 -0.008 0.000 0.235 194 R C 2.795 179.162 176.300 0.113 0.000 1.131 194 R CA 1.277 57.429 56.100 0.087 0.000 0.960 194 R CB -0.510 29.819 30.300 0.048 0.000 0.856 194 R HN 0.362 nan 8.270 nan 0.000 0.436 195 A N 0.854 123.761 122.820 0.146 0.000 1.902 195 A HA -0.192 4.123 4.320 -0.008 0.000 0.217 195 A C 1.910 179.638 177.584 0.240 0.000 1.181 195 A CA 1.088 53.222 52.037 0.162 0.000 0.623 195 A CB -0.568 18.527 19.000 0.158 0.000 0.818 195 A HN 0.319 nan 8.150 nan 0.000 0.443 196 F N 1.073 121.062 119.950 0.065 0.000 2.186 196 F HA -0.054 4.466 4.527 -0.011 0.000 0.299 196 F C 2.089 177.953 175.800 0.106 0.000 1.090 196 F CA 1.603 59.638 58.000 0.058 0.000 1.307 196 F CB -0.451 38.553 39.000 0.006 0.000 1.019 196 F HN 0.395 nan 8.300 nan 0.000 0.489 197 E N -0.204 120.020 120.200 0.039 0.000 2.077 197 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 197 E C 2.327 178.898 176.600 -0.047 0.000 0.989 197 E CA 1.139 57.490 56.400 -0.081 0.000 0.800 197 E CB -0.168 29.520 29.700 -0.019 0.000 0.746 197 E HN 0.415 nan 8.360 nan 0.000 0.452 198 R N -0.078 120.443 120.500 0.034 0.000 2.081 198 R HA -0.162 4.173 4.340 -0.008 0.000 0.235 198 R C 2.348 178.674 176.300 0.043 0.000 1.131 198 R CA 1.393 57.515 56.100 0.037 0.000 0.960 198 R CB -0.446 29.897 30.300 0.071 0.000 0.856 198 R HN 0.275 nan 8.270 nan 0.000 0.436 199 Y N 1.721 122.006 120.300 -0.026 0.000 2.145 199 Y HA -0.195 4.349 4.550 -0.009 0.000 0.286 199 Y C 1.966 177.809 175.900 -0.096 0.000 1.145 199 Y CA 1.494 59.582 58.100 -0.020 0.000 1.148 199 Y CB -0.292 38.216 38.460 0.080 0.000 0.981 199 Y HN -0.064 nan 8.280 nan 0.000 0.507 200 L N -0.792 120.381 121.223 -0.084 0.000 2.083 200 L HA -0.226 4.109 4.340 -0.008 0.000 0.209 200 L C 2.830 179.569 176.870 -0.218 0.000 1.083 200 L CA 1.633 56.336 54.840 -0.228 0.000 0.752 200 L CB -0.791 41.053 42.059 -0.357 0.000 0.899 200 L HN 0.265 nan 8.230 nan 0.000 0.433 201 S N -0.427 115.174 115.700 -0.164 0.000 2.383 201 S HA -0.124 4.341 4.470 -0.008 0.000 0.227 201 S C 2.112 176.632 174.600 -0.135 0.000 1.026 201 S CA 1.118 59.241 58.200 -0.129 0.000 0.981 201 S CB -0.019 63.128 63.200 -0.088 0.000 0.818 201 S HN 0.427 nan 8.310 nan 0.000 0.472 202 A N 1.814 124.539 122.820 -0.159 0.000 1.898 202 A HA 0.044 4.358 4.320 -0.008 0.000 0.216 202 A C 2.247 179.710 177.584 -0.202 0.000 1.181 202 A CA 1.453 53.395 52.037 -0.160 0.000 0.620 202 A CB -0.566 18.339 19.000 -0.157 0.000 0.819 202 A HN 0.537 nan 8.150 nan 0.000 0.442 203 M N -0.342 119.064 119.600 -0.324 0.000 2.279 203 M HA -0.091 4.384 4.480 -0.008 0.000 0.264 203 M C 2.418 178.645 176.300 -0.121 0.000 1.062 203 M CA 1.377 56.509 55.300 -0.280 0.000 1.099 203 M CB -1.321 31.020 32.600 -0.431 0.000 1.394 203 M HN 0.509 nan 8.290 nan 0.000 0.426 204 A N 0.070 122.811 122.820 -0.131 0.000 1.930 204 A HA -0.155 4.160 4.320 -0.008 0.000 0.217 204 A C 2.061 179.634 177.584 -0.019 0.000 1.175 204 A CA 1.452 53.438 52.037 -0.085 0.000 0.627 204 A CB -0.547 18.378 19.000 -0.124 0.000 0.815 204 A HN 0.550 nan 8.150 nan 0.000 0.443 205 E N -0.325 119.845 120.200 -0.050 0.000 2.106 205 E HA -0.117 4.228 4.350 -0.008 0.000 0.192 205 E C 1.844 178.425 176.600 -0.031 0.000 0.984 205 E CA 1.104 57.481 56.400 -0.039 0.000 0.806 205 E CB -0.252 29.415 29.700 -0.055 0.000 0.750 205 E HN 0.705 nan 8.360 nan 0.000 0.458 206 I N 0.292 120.837 120.570 -0.041 0.000 2.252 206 I HA -0.274 3.891 4.170 -0.008 0.000 0.245 206 I C 2.362 178.461 176.117 -0.030 0.000 1.102 206 I CA 0.969 62.237 61.300 -0.054 0.000 1.385 206 I CB -0.265 37.696 38.000 -0.065 0.000 1.064 206 I HN 0.124 nan 8.210 nan 0.000 0.414 207 Y N 2.217 122.457 120.300 -0.100 0.000 2.207 207 Y HA -0.283 4.263 4.550 -0.008 0.000 0.287 207 Y C 2.371 178.220 175.900 -0.086 0.000 1.156 207 Y CA 1.691 59.741 58.100 -0.083 0.000 1.182 207 Y CB -0.185 38.231 38.460 -0.074 0.000 0.979 207 Y HN 0.025 nan 8.280 nan 0.000 0.521 208 K N -1.012 119.451 120.400 0.104 0.000 2.280 208 K HA -0.076 4.239 4.320 -0.008 0.000 0.202 208 K C 1.934 178.483 176.600 -0.086 0.000 1.047 208 K CA 0.976 57.280 56.287 0.029 0.000 0.942 208 K CB -0.394 32.114 32.500 0.014 0.000 0.739 208 K HN 0.416 nan 8.250 nan 0.000 0.457 209 G N 0.742 109.461 108.800 -0.135 0.000 3.141 209 G HA2 0.095 4.050 3.960 -0.008 0.000 0.218 209 G HA3 0.095 4.050 3.960 -0.008 0.000 0.218 209 G C 0.212 174.926 174.900 -0.310 0.000 1.170 209 G CA -0.303 44.677 45.100 -0.200 0.000 0.769 209 G HN 0.020 nan 8.290 nan 0.000 0.546 210 L N 1.389 122.417 121.223 -0.325 0.000 2.331 210 L HA 0.294 4.629 4.340 -0.008 0.000 0.278 210 L C -1.999 174.667 176.870 -0.341 0.000 1.106 210 L CA -1.795 52.809 54.840 -0.393 0.000 0.824 210 L CB 1.369 43.189 42.059 -0.397 0.000 1.142 210 L HN -0.087 nan 8.230 nan 0.000 0.443 211 P HA 0.032 nan 4.420 nan 0.000 0.272 211 P C 0.074 177.332 177.300 -0.071 0.000 1.240 211 P CA -0.382 62.570 63.100 -0.246 0.000 0.791 211 P CB 0.591 32.106 31.700 -0.307 0.000 0.978 212 D N 0.552 120.934 120.400 -0.031 0.000 2.182 212 D HA -0.159 4.476 4.640 -0.008 0.000 0.201 212 D C 0.713 177.038 176.300 0.041 0.000 0.986 212 D CA 1.477 55.476 54.000 -0.003 0.000 0.847 212 D CB -0.323 40.478 40.800 0.001 0.000 0.942 212 D HN 0.548 nan 8.370 nan 0.000 0.467 213 D N -1.386 119.078 120.400 0.105 0.000 2.427 213 D HA -0.015 4.620 4.640 -0.008 0.000 0.224 213 D C -0.100 176.286 176.300 0.144 0.000 1.157 213 D CA -0.472 53.591 54.000 0.105 0.000 0.828 213 D CB -0.633 40.219 40.800 0.087 0.000 0.974 213 D HN 0.074 nan 8.370 nan 0.000 0.498 214 W N 0.906 122.129 121.300 -0.129 0.000 2.578 214 W HA 0.495 5.149 4.660 -0.009 0.000 0.353 214 W C 0.426 176.806 176.519 -0.232 0.000 1.088 214 W CA -0.667 56.574 57.345 -0.173 0.000 1.235 214 W CB 1.388 30.732 29.460 -0.193 0.000 1.362 214 W HN -0.421 nan 8.180 nan 0.000 0.592 215 K N 1.984 122.285 120.400 -0.165 0.000 2.328 215 K HA 0.611 4.926 4.320 -0.008 0.000 0.246 215 K C -1.715 174.594 176.600 -0.485 0.000 0.955 215 K CA -1.279 54.793 56.287 -0.358 0.000 0.817 215 K CB 2.161 34.320 32.500 -0.569 0.000 1.208 215 K HN 0.399 nan 8.250 nan 0.000 0.432 216 L N 2.564 123.553 121.223 -0.390 0.000 2.343 216 L HA 0.506 4.841 4.340 -0.008 0.000 0.278 216 L C -1.649 175.142 176.870 -0.132 0.000 0.996 216 L CA -0.331 54.366 54.840 -0.237 0.000 0.831 216 L CB 0.568 42.602 42.059 -0.043 0.000 1.232 216 L HN 0.309 nan 8.230 nan 0.000 0.413 217 F N 2.812 122.795 119.950 0.055 0.000 2.427 217 F HA 0.616 5.137 4.527 -0.009 0.000 0.346 217 F C 0.521 176.360 175.800 0.065 0.000 1.120 217 F CA -0.892 57.130 58.000 0.036 0.000 1.033 217 F CB 1.746 40.733 39.000 -0.022 0.000 1.126 217 F HN 0.530 nan 8.300 nan 0.000 0.462 218 S N 1.414 117.288 115.700 0.290 0.000 2.489 218 S HA 0.525 4.990 4.470 -0.008 0.000 0.291 218 S C -0.639 174.077 174.600 0.193 0.000 1.151 218 S CA -0.890 57.463 58.200 0.255 0.000 1.082 218 S CB 1.927 65.306 63.200 0.298 0.000 1.019 218 S HN 0.691 nan 8.310 nan 0.000 0.492 219 E N 2.908 123.221 120.200 0.189 0.000 2.114 219 E HA 0.184 4.529 4.350 -0.008 0.000 0.266 219 E C -0.151 176.567 176.600 0.196 0.000 0.896 219 E CA -0.760 55.700 56.400 0.101 0.000 0.750 219 E CB 0.523 30.278 29.700 0.092 0.000 1.121 219 E HN 0.911 nan 8.360 nan 0.000 0.413 220 H N 3.273 122.437 119.070 0.156 0.000 2.607 220 H HA 0.471 5.021 4.556 -0.008 0.000 0.367 220 H C -0.784 174.635 175.328 0.151 0.000 1.181 220 H CA -0.596 55.518 56.048 0.111 0.000 1.402 220 H CB 1.286 31.078 29.762 0.050 0.000 1.474 220 H HN 0.363 nan 8.280 nan 0.000 0.596 221 K N 2.655 123.148 120.400 0.155 0.000 2.561 221 K HA 0.090 4.405 4.320 -0.008 0.000 0.254 221 K C 0.648 177.213 176.600 -0.058 0.000 0.942 221 K CA -0.598 55.645 56.287 -0.074 0.000 0.818 221 K CB 2.632 34.997 32.500 -0.225 0.000 1.306 221 K HN 0.715 nan 8.250 nan 0.000 0.435 222 M N 3.306 122.872 119.600 -0.057 0.000 2.117 222 M HA -0.108 4.367 4.480 -0.008 0.000 0.262 222 M C -0.399 175.978 176.300 0.128 0.000 1.065 222 M CA 1.705 57.039 55.300 0.058 0.000 1.114 222 M CB 0.133 32.852 32.600 0.197 0.000 1.361 222 M HN 0.613 nan 8.290 nan 0.000 0.408 223 Y N -2.529 117.732 120.300 -0.066 0.000 2.750 223 Y HA 0.506 5.051 4.550 -0.009 0.000 0.335 223 Y C -1.108 174.750 175.900 -0.070 0.000 1.252 223 Y CA -1.722 56.340 58.100 -0.062 0.000 1.064 223 Y CB 0.264 38.749 38.460 0.042 0.000 1.321 223 Y HN 0.310 nan 8.280 nan 0.000 0.451 224 E N 1.625 121.750 120.200 -0.125 0.000 7.504 224 E HA -0.115 4.230 4.350 -0.008 0.000 0.337 224 E C -2.346 174.162 176.600 -0.152 0.000 0.701 224 E CA 0.464 56.721 56.400 -0.239 0.000 1.302 224 E CB 0.187 29.845 29.700 -0.070 0.000 0.927 224 E HN 0.664 nan 8.360 nan 0.000 0.263 225 P HA -0.034 nan 4.420 nan 0.000 0.226 225 P C 0.248 177.012 177.300 -0.894 0.000 1.153 225 P CA 1.202 64.033 63.100 -0.449 0.000 0.777 225 P CB 0.193 31.791 31.700 -0.171 0.000 0.794 226 A N -0.203 122.267 122.820 -0.583 0.000 2.362 226 A HA 0.393 4.708 4.320 -0.008 0.000 0.276 226 A C -0.026 177.271 177.584 -0.478 0.000 1.153 226 A CA -0.376 51.385 52.037 -0.460 0.000 0.813 226 A CB -0.364 18.517 19.000 -0.198 0.000 1.081 226 A HN -0.041 nan 8.150 nan 0.000 0.507 227 F N 1.231 121.207 119.950 0.044 0.000 2.664 227 F HA 0.194 4.715 4.527 -0.009 0.000 0.303 227 F C 0.946 176.767 175.800 0.035 0.000 1.092 227 F CA 0.091 58.112 58.000 0.035 0.000 1.305 227 F CB -0.191 38.804 39.000 -0.008 0.000 1.054 227 F HN 0.809 nan 8.300 nan 0.000 0.565 228 Y N -0.070 120.258 120.300 0.045 0.000 2.817 228 Y HA 0.354 4.898 4.550 -0.010 0.000 0.257 228 Y C 0.614 176.540 175.900 0.043 0.000 1.055 228 Y CA 0.296 58.417 58.100 0.035 0.000 1.319 228 Y CB 0.156 38.630 38.460 0.023 0.000 1.481 228 Y HN -0.149 nan 8.280 nan 0.000 0.471 229 S N -0.076 115.475 115.700 -0.248 0.000 2.569 229 S HA 0.759 5.224 4.470 -0.008 0.000 0.280 229 S C -1.024 173.480 174.600 -0.159 0.000 1.111 229 S CA -0.397 57.600 58.200 -0.338 0.000 0.887 229 S CB 2.197 65.237 63.200 -0.267 0.000 1.095 229 S HN 0.133 nan 8.310 nan 0.000 0.476 230 T N 2.198 116.624 114.554 -0.213 0.000 2.881 230 T HA 0.410 4.755 4.350 -0.008 0.000 0.290 230 T C 1.191 175.752 174.700 -0.232 0.000 1.000 230 T CA -0.625 61.369 62.100 -0.177 0.000 0.978 230 T CB 1.623 70.402 68.868 -0.147 0.000 0.997 230 T HN 0.511 nan 8.240 nan 0.000 0.443 231 V N 2.841 122.630 119.914 -0.209 0.000 2.233 231 V HA -0.079 4.036 4.120 -0.008 0.000 0.247 231 V C 1.269 177.120 176.094 -0.405 0.000 1.050 231 V CA 1.464 63.603 62.300 -0.270 0.000 1.010 231 V CB -0.213 31.486 31.823 -0.207 0.000 0.637 231 V HN 0.719 nan 8.190 nan 0.000 0.444 232 V N 3.132 122.830 119.914 -0.359 0.000 2.174 232 V HA 0.132 4.247 4.120 -0.008 0.000 0.259 232 V C 1.261 177.265 176.094 -0.150 0.000 1.261 232 V CA -0.009 62.115 62.300 -0.294 0.000 1.137 232 V CB 0.547 32.235 31.823 -0.225 0.000 1.290 232 V HN 0.629 nan 8.190 nan 0.000 0.486 233 Q N 2.133 121.808 119.800 -0.208 0.000 2.269 233 Q HA 0.004 4.339 4.340 -0.008 0.000 0.201 233 Q C 0.165 176.126 176.000 -0.064 0.000 0.946 233 Q CA 1.413 57.133 55.803 -0.139 0.000 0.877 233 Q CB 0.497 29.104 28.738 -0.218 0.000 0.963 233 Q HN 0.776 nan 8.270 nan 0.000 0.472 234 D N -1.955 118.362 120.400 -0.137 0.000 2.759 234 D HA 0.032 4.667 4.640 -0.008 0.000 0.321 234 D C 0.817 176.840 176.300 -0.462 0.000 1.267 234 D CA -0.504 53.369 54.000 -0.212 0.000 0.933 234 D CB -0.900 39.818 40.800 -0.137 0.000 1.431 234 D HN 0.128 nan 8.370 nan 0.000 0.504 235 W N 0.589 121.431 121.300 -0.763 0.000 2.465 235 W HA 0.126 4.782 4.660 -0.006 0.000 0.268 235 W C 1.000 177.401 176.519 -0.196 0.000 1.242 235 W CA 1.054 58.057 57.345 -0.569 0.000 1.248 235 W CB -1.240 28.004 29.460 -0.360 0.000 1.118 235 W HN 0.444 nan 8.180 nan 0.000 0.587 236 G N 1.586 109.790 108.800 -0.992 0.000 2.414 236 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.215 236 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.215 236 G C 1.505 176.155 174.900 -0.418 0.000 1.188 236 G CA 2.028 46.573 45.100 -0.926 0.000 0.783 236 G HN 0.281 nan 8.290 nan 0.000 0.537 237 T N 1.003 115.337 114.554 -0.367 0.000 2.788 237 T HA -0.132 4.213 4.350 -0.008 0.000 0.268 237 T C 2.349 176.991 174.700 -0.097 0.000 1.044 237 T CA 1.252 63.164 62.100 -0.312 0.000 1.139 237 T CB -0.270 68.303 68.868 -0.492 0.000 0.867 237 T HN 0.215 nan 8.240 nan 0.000 0.454 238 N N 0.466 119.134 118.700 -0.052 0.000 2.120 238 N HA -0.113 4.622 4.740 -0.008 0.000 0.188 238 N C 1.567 177.162 175.510 0.141 0.000 1.024 238 N CA 1.174 54.292 53.050 0.114 0.000 0.852 238 N CB -0.459 38.168 38.487 0.233 0.000 1.003 238 N HN 0.494 nan 8.380 nan 0.000 0.424 239 Y N 1.151 121.454 120.300 0.005 0.000 2.181 239 Y HA -0.065 4.479 4.550 -0.009 0.000 0.288 239 Y C 2.161 178.075 175.900 0.023 0.000 1.146 239 Y CA 1.370 59.484 58.100 0.024 0.000 1.164 239 Y CB -0.410 38.001 38.460 -0.082 0.000 0.982 239 Y HN 0.043 nan 8.280 nan 0.000 0.515 240 L N -0.431 120.794 121.223 0.003 0.000 2.079 240 L HA -0.260 4.075 4.340 -0.008 0.000 0.210 240 L C 2.395 179.270 176.870 0.010 0.000 1.081 240 L CA 1.540 56.383 54.840 0.005 0.000 0.752 240 L CB -0.595 41.561 42.059 0.162 0.000 0.896 240 L HN 0.290 nan 8.230 nan 0.000 0.433 241 I N -0.207 120.441 120.570 0.129 0.000 2.142 241 I HA -0.290 3.874 4.170 -0.008 0.000 0.240 241 I C 2.839 178.968 176.117 0.021 0.000 1.078 241 I CA 1.290 62.681 61.300 0.151 0.000 1.343 241 I CB -0.518 37.667 38.000 0.308 0.000 1.046 241 I HN 0.192 nan 8.210 nan 0.000 0.405 242 A N 0.065 122.880 122.820 -0.008 0.000 1.883 242 A HA -0.305 4.010 4.320 -0.008 0.000 0.217 242 A C 2.240 179.742 177.584 -0.137 0.000 1.186 242 A CA 2.100 54.120 52.037 -0.028 0.000 0.624 242 A CB -0.709 18.298 19.000 0.012 0.000 0.822 242 A HN 0.429 nan 8.150 nan 0.000 0.444 243 Q N -0.516 119.086 119.800 -0.330 0.000 2.084 243 Q HA -0.106 4.228 4.340 -0.008 0.000 0.202 243 Q C 2.046 177.937 176.000 -0.181 0.000 0.978 243 Q CA 2.459 58.075 55.803 -0.313 0.000 0.844 243 Q CB -0.770 27.650 28.738 -0.529 0.000 0.898 243 Q HN 0.594 nan 8.270 nan 0.000 0.426 244 T N 0.580 115.034 114.554 -0.167 0.000 2.777 244 T HA -0.066 4.279 4.350 -0.008 0.000 0.266 244 T C 1.658 176.237 174.700 -0.202 0.000 1.040 244 T CA 1.285 63.294 62.100 -0.151 0.000 1.141 244 T CB -0.195 68.591 68.868 -0.136 0.000 0.868 244 T HN 0.219 nan 8.240 nan 0.000 0.444 245 L N 0.098 121.189 121.223 -0.220 0.000 2.056 245 L HA 0.217 4.552 4.340 -0.008 0.000 0.207 245 L C 1.500 177.970 176.870 -0.667 0.000 1.078 245 L CA 0.779 55.375 54.840 -0.405 0.000 0.749 245 L CB -0.630 41.287 42.059 -0.237 0.000 0.901 245 L HN 0.519 nan 8.230 nan 0.000 0.433 246 G N -2.056 106.559 108.800 -0.309 0.000 2.361 246 G HA2 -0.054 3.901 3.960 -0.008 0.000 0.331 246 G HA3 -0.054 3.901 3.960 -0.008 0.000 0.331 246 G C -2.488 172.474 174.900 0.103 0.000 1.324 246 G CA -0.247 44.755 45.100 -0.163 0.000 0.984 246 G HN -0.201 nan 8.290 nan 0.000 0.586 247 P HA -0.103 nan 4.420 nan 0.000 0.218 247 P C 1.159 178.570 177.300 0.185 0.000 1.146 247 P CA 1.342 64.536 63.100 0.156 0.000 0.813 247 P CB 0.098 31.873 31.700 0.125 0.000 0.778 248 K N -0.653 119.905 120.400 0.264 0.000 2.459 248 K HA 0.218 4.533 4.320 -0.008 0.000 0.193 248 K C 0.955 177.639 176.600 0.140 0.000 1.030 248 K CA -0.029 56.326 56.287 0.113 0.000 1.026 248 K CB 0.174 32.593 32.500 -0.136 0.000 0.809 248 K HN 0.083 nan 8.250 nan 0.000 0.504 249 A N 1.732 124.731 122.820 0.298 0.000 2.274 249 A HA 0.348 4.663 4.320 -0.008 0.000 0.309 249 A C -0.518 177.192 177.584 0.211 0.000 1.226 249 A CA -0.427 51.757 52.037 0.245 0.000 0.853 249 A CB 0.619 19.784 19.000 0.275 0.000 1.146 249 A HN 0.105 nan 8.150 nan 0.000 0.518 250 Q N 0.335 120.302 119.800 0.278 0.000 2.605 250 Q HA 0.491 4.826 4.340 -0.008 0.000 0.296 250 Q C -1.376 174.792 176.000 0.280 0.000 1.056 250 Q CA -0.838 55.136 55.803 0.286 0.000 0.778 250 Q CB 2.186 31.121 28.738 0.328 0.000 1.497 250 Q HN 0.768 nan 8.270 nan 0.000 0.443 251 C N 1.353 120.753 119.300 0.167 0.000 2.350 251 C HA 0.628 5.083 4.460 -0.008 0.000 0.348 251 C C -0.249 174.683 174.990 -0.098 0.000 1.260 251 C CA -0.670 58.420 59.018 0.120 0.000 1.966 251 C CB -0.260 27.604 27.740 0.206 0.000 2.380 251 C HN 0.637 nan 8.230 nan 0.000 0.535 252 L N 3.426 124.563 121.223 -0.142 0.000 2.296 252 L HA 0.672 5.007 4.340 -0.008 0.000 0.286 252 L C -0.742 175.894 176.870 -0.388 0.000 1.023 252 L CA -0.108 54.490 54.840 -0.404 0.000 0.812 252 L CB 1.048 42.840 42.059 -0.444 0.000 1.223 252 L HN 0.553 nan 8.230 nan 0.000 0.421 253 V N 4.346 123.975 119.914 -0.475 0.000 2.333 253 V HA 0.284 4.399 4.120 -0.008 0.000 0.274 253 V C -0.351 175.568 176.094 -0.292 0.000 1.028 253 V CA -0.563 61.545 62.300 -0.321 0.000 0.851 253 V CB 1.195 32.874 31.823 -0.240 0.000 1.000 253 V HN 0.657 nan 8.190 nan 0.000 0.456 254 D N 4.380 124.558 120.400 -0.370 0.000 2.329 254 D HA 0.296 4.931 4.640 -0.008 0.000 0.232 254 D C 1.125 177.345 176.300 -0.133 0.000 1.088 254 D CA -0.366 53.398 54.000 -0.392 0.000 0.835 254 D CB 1.764 41.947 40.800 -1.029 0.000 1.078 254 D HN 0.382 nan 8.370 nan 0.000 0.495 255 L N 2.960 124.196 121.223 0.023 0.000 2.089 255 L HA -0.150 4.184 4.340 -0.008 0.000 0.213 255 L C 2.117 179.127 176.870 0.234 0.000 1.079 255 L CA 1.619 56.554 54.840 0.159 0.000 0.758 255 L CB -0.317 41.820 42.059 0.130 0.000 0.891 255 L HN 0.483 nan 8.230 nan 0.000 0.433 256 G N -2.502 106.373 108.800 0.125 0.000 3.181 256 G HA2 -0.050 3.905 3.960 -0.008 0.000 0.219 256 G HA3 -0.050 3.905 3.960 -0.008 0.000 0.219 256 G C 0.800 175.849 174.900 0.247 0.000 1.182 256 G CA -0.246 44.967 45.100 0.188 0.000 0.791 256 G HN 0.532 nan 8.290 nan 0.000 0.537 257 H N -0.399 118.627 119.070 -0.072 0.000 2.537 257 H HA 0.201 4.752 4.556 -0.008 0.000 0.295 257 H C -0.110 174.986 175.328 -0.387 0.000 1.054 257 H CA -0.440 55.440 56.048 -0.280 0.000 1.156 257 H CB 0.436 29.960 29.762 -0.397 0.000 1.468 257 H HN 0.403 nan 8.280 nan 0.000 0.551 258 H N -0.435 118.762 119.070 0.212 0.000 2.710 258 H HA 0.498 5.049 4.556 -0.008 0.000 0.361 258 H C -0.100 175.335 175.328 0.180 0.000 1.175 258 H CA -0.603 55.564 56.048 0.198 0.000 1.206 258 H CB 1.088 30.952 29.762 0.169 0.000 1.750 258 H HN 0.247 nan 8.280 nan 0.000 0.553 259 A N 1.721 124.710 122.820 0.281 0.000 2.448 259 A HA 0.272 4.587 4.320 -0.008 0.000 0.239 259 A C -2.161 175.530 177.584 0.180 0.000 1.080 259 A CA -1.090 51.072 52.037 0.209 0.000 0.779 259 A CB -0.591 18.499 19.000 0.150 0.000 1.026 259 A HN 0.532 nan 8.150 nan 0.000 0.499 260 P HA 0.079 nan 4.420 nan 0.000 0.265 260 P C -0.024 177.328 177.300 0.086 0.000 1.193 260 P CA 0.598 63.766 63.100 0.113 0.000 0.765 260 P CB 0.231 31.989 31.700 0.097 0.000 0.823 261 N N -1.182 117.559 118.700 0.069 0.000 2.936 261 N HA -0.136 4.599 4.740 -0.008 0.000 0.236 261 N C -0.381 175.152 175.510 0.038 0.000 0.930 261 N CA 1.174 54.251 53.050 0.046 0.000 0.966 261 N CB -2.342 36.169 38.487 0.040 0.000 1.090 261 N HN 0.383 nan 8.380 nan 0.000 0.592 262 T N 1.737 116.326 114.554 0.058 0.000 2.946 262 T HA -0.042 4.303 4.350 -0.008 0.000 0.311 262 T C 0.787 175.470 174.700 -0.028 0.000 1.063 262 T CA -0.008 62.114 62.100 0.037 0.000 1.139 262 T CB 0.533 69.452 68.868 0.085 0.000 0.994 262 T HN 0.156 nan 8.240 nan 0.000 0.547 263 N N 3.038 121.706 118.700 -0.053 0.000 2.482 263 N HA 0.125 4.860 4.740 -0.008 0.000 0.242 263 N C 0.986 176.394 175.510 -0.171 0.000 1.100 263 N CA -0.178 52.816 53.050 -0.094 0.000 0.946 263 N CB 0.051 38.491 38.487 -0.079 0.000 1.227 263 N HN 0.555 nan 8.380 nan 0.000 0.508 264 I N 1.962 122.407 120.570 -0.209 0.000 2.353 264 I HA -0.224 3.941 4.170 -0.008 0.000 0.248 264 I C 2.226 178.199 176.117 -0.239 0.000 1.119 264 I CA 0.733 61.843 61.300 -0.317 0.000 1.417 264 I CB -0.009 37.792 38.000 -0.331 0.000 1.078 264 I HN 0.539 nan 8.210 nan 0.000 0.421 265 E N 1.520 121.613 120.200 -0.178 0.000 2.204 265 E HA -0.303 4.042 4.350 -0.008 0.000 0.195 265 E C 2.094 178.588 176.600 -0.177 0.000 0.990 265 E CA 1.410 57.716 56.400 -0.156 0.000 0.821 265 E CB -0.661 28.941 29.700 -0.163 0.000 0.750 265 E HN 0.576 nan 8.360 nan 0.000 0.477 266 M N 0.795 120.275 119.600 -0.201 0.000 2.175 266 M HA -0.053 4.422 4.480 -0.008 0.000 0.264 266 M C 2.279 178.367 176.300 -0.354 0.000 1.063 266 M CA 1.217 56.386 55.300 -0.219 0.000 1.119 266 M CB -0.050 32.444 32.600 -0.177 0.000 1.377 266 M HN 0.011 nan 8.290 nan 0.000 0.415 267 I N -0.258 120.020 120.570 -0.486 0.000 2.208 267 I HA -0.287 3.878 4.170 -0.008 0.000 0.245 267 I C 2.222 178.015 176.117 -0.539 0.000 1.097 267 I CA 1.119 61.915 61.300 -0.840 0.000 1.363 267 I CB -0.474 37.050 38.000 -0.793 0.000 1.051 267 I HN 0.165 nan 8.210 nan 0.000 0.413 268 V N 1.057 120.803 119.914 -0.281 0.000 2.287 268 V HA -0.333 3.782 4.120 -0.008 0.000 0.248 268 V C 2.731 178.760 176.094 -0.109 0.000 1.053 268 V CA 2.114 64.344 62.300 -0.117 0.000 1.027 268 V CB -1.065 30.792 31.823 0.057 0.000 0.646 268 V HN 0.518 nan 8.190 nan 0.000 0.447 269 A N -0.209 122.526 122.820 -0.141 0.000 1.908 269 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 269 A C 2.363 179.894 177.584 -0.089 0.000 1.181 269 A CA 1.591 53.558 52.037 -0.116 0.000 0.627 269 A CB -0.469 18.459 19.000 -0.121 0.000 0.818 269 A HN 0.416 nan 8.150 nan 0.000 0.445 270 R N -0.436 119.970 120.500 -0.157 0.000 2.073 270 R HA -0.053 4.282 4.340 -0.008 0.000 0.234 270 R C 2.117 178.489 176.300 0.119 0.000 1.134 270 R CA 1.332 57.402 56.100 -0.050 0.000 0.952 270 R CB -1.015 29.085 30.300 -0.333 0.000 0.850 270 R HN 0.590 nan 8.270 nan 0.000 0.433 271 L N 0.341 121.565 121.223 0.003 0.000 2.083 271 L HA -0.140 4.195 4.340 -0.008 0.000 0.209 271 L C 2.475 179.462 176.870 0.195 0.000 1.083 271 L CA 1.060 56.004 54.840 0.174 0.000 0.752 271 L CB -0.381 41.733 42.059 0.093 0.000 0.899 271 L HN 0.113 nan 8.230 nan 0.000 0.433 272 I N -0.591 120.043 120.570 0.106 0.000 2.179 272 I HA -0.332 3.833 4.170 -0.008 0.000 0.242 272 I C 2.706 178.860 176.117 0.062 0.000 1.088 272 I CA 1.309 62.672 61.300 0.106 0.000 1.357 272 I CB -0.308 37.681 38.000 -0.018 0.000 1.051 272 I HN 0.379 nan 8.210 nan 0.000 0.409 273 Q N 0.764 120.573 119.800 0.014 0.000 2.135 273 Q HA -0.206 4.129 4.340 -0.008 0.000 0.204 273 Q C 1.434 177.261 176.000 -0.288 0.000 0.981 273 Q CA 1.821 57.540 55.803 -0.141 0.000 0.856 273 Q CB 0.031 28.671 28.738 -0.163 0.000 0.902 273 Q HN 0.468 nan 8.270 nan 0.000 0.425 274 F N -0.831 119.176 119.950 0.095 0.000 2.639 274 F HA 0.317 4.840 4.527 -0.007 0.000 0.300 274 F C 1.192 177.120 175.800 0.213 0.000 1.109 274 F CA 0.359 58.458 58.000 0.164 0.000 1.335 274 F CB 0.818 39.931 39.000 0.188 0.000 1.014 274 F HN 0.173 nan 8.300 nan 0.000 0.537 275 G N 0.816 109.763 108.800 0.246 0.000 2.225 275 G HA2 -0.318 3.637 3.960 -0.008 0.000 0.267 275 G HA3 -0.318 3.637 3.960 -0.008 0.000 0.267 275 G C 0.939 175.987 174.900 0.247 0.000 1.024 275 G CA 0.193 45.428 45.100 0.224 0.000 0.784 275 G HN 0.235 nan 8.290 nan 0.000 0.507 276 K N -0.839 119.733 120.400 0.287 0.000 2.564 276 K HA 0.282 4.597 4.320 -0.008 0.000 0.205 276 K C 0.490 177.193 176.600 0.171 0.000 1.053 276 K CA -0.566 55.873 56.287 0.253 0.000 1.072 276 K CB 0.661 33.361 32.500 0.334 0.000 0.822 276 K HN 0.386 nan 8.250 nan 0.000 0.497 277 L N 1.234 122.528 121.223 0.118 0.000 2.356 277 L HA 0.271 4.606 4.340 -0.008 0.000 0.282 277 L C 1.178 177.961 176.870 -0.144 0.000 1.132 277 L CA 0.194 55.010 54.840 -0.040 0.000 0.923 277 L CB 0.567 42.625 42.059 -0.001 0.000 1.278 277 L HN 0.238 nan 8.230 nan 0.000 0.436 278 G N 2.882 111.544 108.800 -0.229 0.000 2.394 278 G HA2 0.366 4.321 3.960 -0.008 0.000 0.215 278 G HA3 0.366 4.321 3.960 -0.008 0.000 0.215 278 G C 0.578 174.944 174.900 -0.891 0.000 1.165 278 G CA 0.692 45.536 45.100 -0.426 0.000 0.784 278 G HN 0.928 nan 8.290 nan 0.000 0.535 279 G N -2.044 106.201 108.800 -0.926 0.000 2.340 279 G HA2 0.474 4.429 3.960 -0.008 0.000 0.299 279 G HA3 0.474 4.429 3.960 -0.008 0.000 0.299 279 G C -1.949 172.397 174.900 -0.924 0.000 1.291 279 G CA -1.012 43.569 45.100 -0.865 0.000 0.841 279 G HN 0.049 nan 8.290 nan 0.000 0.500 280 F N -0.341 119.298 119.950 -0.518 0.000 2.577 280 F HA 0.593 5.115 4.527 -0.008 0.000 0.318 280 F C 0.102 175.682 175.800 -0.367 0.000 1.065 280 F CA -0.554 57.097 58.000 -0.581 0.000 0.929 280 F CB 2.634 41.014 39.000 -1.032 0.000 1.237 280 F HN 0.367 nan 8.300 nan 0.000 0.468 281 H N 2.491 121.378 119.070 -0.304 0.000 2.792 281 H HA 0.323 4.874 4.556 -0.008 0.000 0.298 281 H C -1.158 174.052 175.328 -0.195 0.000 1.042 281 H CA -0.742 55.194 56.048 -0.186 0.000 1.300 281 H CB 0.928 30.576 29.762 -0.189 0.000 1.431 281 H HN 0.341 nan 8.280 nan 0.000 0.496 282 F N 3.287 123.337 119.950 0.167 0.000 2.399 282 F HA 0.154 4.676 4.527 -0.008 0.000 0.342 282 F C 0.578 176.421 175.800 0.071 0.000 1.106 282 F CA -0.153 57.916 58.000 0.116 0.000 1.196 282 F CB 0.888 39.965 39.000 0.128 0.000 1.163 282 F HN 0.706 nan 8.300 nan 0.000 0.547 283 N N -0.492 118.375 118.700 0.279 0.000 3.465 283 N HA 0.306 5.041 4.740 -0.008 0.000 0.244 283 N C -2.248 173.364 175.510 0.169 0.000 1.454 283 N CA -0.996 52.161 53.050 0.180 0.000 0.865 283 N CB 0.934 39.491 38.487 0.116 0.000 1.439 283 N HN 0.302 nan 8.380 nan 0.000 0.480 284 D N -1.497 118.987 120.400 0.140 0.000 2.493 284 D HA 0.817 5.452 4.640 -0.008 0.000 0.239 284 D C -1.216 175.153 176.300 0.115 0.000 1.049 284 D CA -0.072 54.003 54.000 0.125 0.000 1.008 284 D CB 2.086 42.954 40.800 0.114 0.000 1.398 284 D HN 0.808 nan 8.370 nan 0.000 0.513 285 S N -0.119 115.638 115.700 0.096 0.000 2.611 285 S HA 0.420 4.885 4.470 -0.008 0.000 0.268 285 S C -0.078 174.533 174.600 0.018 0.000 1.156 285 S CA -0.767 57.486 58.200 0.089 0.000 0.817 285 S CB 2.450 65.721 63.200 0.118 0.000 1.122 285 S HN 0.473 nan 8.310 nan 0.000 0.466 286 K N -0.935 119.431 120.400 -0.056 0.000 2.550 286 K HA 0.344 4.659 4.320 -0.008 0.000 0.205 286 K C 0.128 176.441 176.600 -0.477 0.000 1.429 286 K CA -0.002 56.089 56.287 -0.327 0.000 0.997 286 K CB 0.188 32.352 32.500 -0.559 0.000 1.328 286 K HN 0.668 nan 8.250 nan 0.000 0.546 287 Y N -0.724 119.643 120.300 0.113 0.000 2.697 287 Y HA 0.411 4.956 4.550 -0.009 0.000 0.268 287 Y C 1.451 177.451 175.900 0.167 0.000 1.092 287 Y CA 0.274 58.448 58.100 0.124 0.000 1.304 287 Y CB 0.288 38.816 38.460 0.113 0.000 1.446 287 Y HN 0.097 nan 8.280 nan 0.000 0.491 288 G N -0.973 108.032 108.800 0.343 0.000 3.291 288 G HA2 0.176 4.131 3.960 -0.008 0.000 0.173 288 G HA3 0.176 4.131 3.960 -0.008 0.000 0.173 288 G C -1.247 173.756 174.900 0.172 0.000 1.099 288 G CA -0.253 45.022 45.100 0.292 0.000 0.794 288 G HN -0.033 nan 8.290 nan 0.000 0.651 289 D N 0.648 121.092 120.400 0.073 0.000 2.713 289 D HA 0.224 4.859 4.640 -0.008 0.000 0.229 289 D C 0.542 176.910 176.300 0.114 0.000 1.136 289 D CA -0.350 53.694 54.000 0.074 0.000 1.010 289 D CB -0.023 40.749 40.800 -0.046 0.000 1.084 289 D HN 0.137 nan 8.370 nan 0.000 0.495 290 D N 0.928 121.420 120.400 0.153 0.000 2.263 290 D HA -0.141 4.494 4.640 -0.008 0.000 0.208 290 D C 0.327 176.724 176.300 0.162 0.000 0.971 290 D CA 0.541 54.642 54.000 0.168 0.000 0.867 290 D CB -0.001 40.915 40.800 0.193 0.000 0.929 290 D HN 0.416 nan 8.370 nan 0.000 0.492 291 D N -0.204 120.290 120.400 0.156 0.000 2.772 291 D HA -0.175 4.460 4.640 -0.008 0.000 0.233 291 D C -0.017 176.351 176.300 0.114 0.000 1.143 291 D CA 0.366 54.457 54.000 0.152 0.000 0.700 291 D CB -1.245 39.715 40.800 0.268 0.000 1.076 291 D HN 0.320 nan 8.370 nan 0.000 0.430 292 L N 0.051 121.348 121.223 0.123 0.000 2.454 292 L HA 0.231 4.565 4.340 -0.008 0.000 0.256 292 L C 0.932 177.881 176.870 0.132 0.000 1.136 292 L CA -0.708 54.208 54.840 0.126 0.000 0.804 292 L CB 0.421 42.558 42.059 0.130 0.000 1.181 292 L HN -0.192 nan 8.230 nan 0.000 0.469 293 D N 1.331 121.825 120.400 0.156 0.000 2.531 293 D HA 0.186 4.821 4.640 -0.008 0.000 0.239 293 D C 0.183 176.556 176.300 0.123 0.000 1.144 293 D CA 0.252 54.345 54.000 0.155 0.000 0.869 293 D CB 0.597 41.477 40.800 0.132 0.000 1.160 293 D HN 0.586 nan 8.370 nan 0.000 0.484 294 A N 2.289 125.182 122.820 0.123 0.000 2.567 294 A HA 0.411 4.726 4.320 -0.008 0.000 0.240 294 A C 1.693 179.333 177.584 0.092 0.000 1.053 294 A CA 0.472 52.582 52.037 0.121 0.000 0.755 294 A CB -0.367 18.700 19.000 0.112 0.000 0.978 294 A HN 1.011 nan 8.150 nan 0.000 0.507 295 G N 1.008 109.873 108.800 0.108 0.000 2.189 295 G HA2 -0.083 3.872 3.960 -0.008 0.000 0.267 295 G HA3 -0.083 3.872 3.960 -0.008 0.000 0.267 295 G C 1.105 176.059 174.900 0.089 0.000 0.975 295 G CA 1.173 46.334 45.100 0.102 0.000 0.644 295 G HN 2.088 nan 8.290 nan 0.000 0.537 296 A N -0.648 122.221 122.820 0.083 0.000 2.119 296 A HA 0.467 4.782 4.320 -0.008 0.000 0.216 296 A C 2.154 179.781 177.584 0.071 0.000 1.152 296 A CA 1.783 53.864 52.037 0.073 0.000 0.708 296 A CB -0.132 18.914 19.000 0.077 0.000 0.805 296 A HN 0.511 nan 8.150 nan 0.000 0.460 297 I N -1.553 119.062 120.570 0.075 0.000 3.366 297 I HA 0.153 4.318 4.170 -0.008 0.000 0.267 297 I C 0.304 176.459 176.117 0.063 0.000 1.149 297 I CA 0.740 62.075 61.300 0.059 0.000 1.436 297 I CB -0.703 37.324 38.000 0.046 0.000 1.379 297 I HN 0.213 nan 8.210 nan 0.000 0.460 298 E N 2.398 122.646 120.200 0.080 0.000 3.108 298 E HA 0.194 4.539 4.350 -0.008 0.000 0.228 298 E C -1.804 174.874 176.600 0.131 0.000 1.176 298 E CA -1.403 55.053 56.400 0.094 0.000 0.881 298 E CB 1.758 31.500 29.700 0.071 0.000 1.354 298 E HN 0.127 nan 8.360 nan 0.000 0.400 299 P HA -0.209 nan 4.420 nan 0.000 0.218 299 P C 1.207 178.684 177.300 0.294 0.000 1.149 299 P CA 0.951 64.194 63.100 0.238 0.000 0.817 299 P CB 0.241 32.099 31.700 0.264 0.000 0.785 300 Y N 1.923 122.213 120.300 -0.015 0.000 2.242 300 Y HA -0.115 4.430 4.550 -0.008 0.000 0.291 300 Y C 2.872 178.739 175.900 -0.055 0.000 1.137 300 Y CA 1.169 59.068 58.100 -0.333 0.000 1.181 300 Y CB -0.876 37.293 38.460 -0.484 0.000 0.989 300 Y HN -0.207 nan 8.280 nan 0.000 0.527 301 R N -0.320 120.180 120.500 -0.000 0.000 2.091 301 R HA -0.190 4.145 4.340 -0.008 0.000 0.238 301 R C 2.177 178.470 176.300 -0.012 0.000 1.136 301 R CA 1.719 57.782 56.100 -0.062 0.000 0.959 301 R CB -0.671 29.629 30.300 0.000 0.000 0.856 301 R HN 0.408 nan 8.270 nan 0.000 0.437 302 L N 0.501 121.783 121.223 0.099 0.000 2.046 302 L HA -0.129 4.206 4.340 -0.008 0.000 0.208 302 L C 2.032 179.036 176.870 0.224 0.000 1.077 302 L CA 1.723 56.667 54.840 0.173 0.000 0.747 302 L CB -0.785 41.398 42.059 0.207 0.000 0.896 302 L HN 0.284 nan 8.230 nan 0.000 0.432 303 F N -0.456 119.535 119.950 0.068 0.000 2.134 303 F HA -0.194 4.328 4.527 -0.008 0.000 0.299 303 F C 1.987 177.765 175.800 -0.038 0.000 1.097 303 F CA 1.665 59.710 58.000 0.075 0.000 1.264 303 F CB -0.331 38.742 39.000 0.123 0.000 1.001 303 F HN 0.052 nan 8.300 nan 0.000 0.479 304 L N -0.535 120.490 121.223 -0.330 0.000 2.201 304 L HA -0.178 4.157 4.340 -0.008 0.000 0.212 304 L C 2.332 179.005 176.870 -0.327 0.000 1.105 304 L CA 0.658 55.219 54.840 -0.465 0.000 0.775 304 L CB -0.721 41.087 42.059 -0.419 0.000 0.913 304 L HN 0.077 nan 8.230 nan 0.000 0.440 305 V N -0.811 118.973 119.914 -0.217 0.000 2.379 305 V HA -0.248 3.867 4.120 -0.008 0.000 0.245 305 V C 2.180 178.097 176.094 -0.295 0.000 1.044 305 V CA 1.720 63.884 62.300 -0.225 0.000 1.036 305 V CB -0.499 31.189 31.823 -0.225 0.000 0.664 305 V HN 0.222 nan 8.190 nan 0.000 0.453 306 F N 0.930 120.745 119.950 -0.225 0.000 2.293 306 F HA -0.119 4.403 4.527 -0.008 0.000 0.300 306 F C 2.270 177.921 175.800 -0.248 0.000 1.086 306 F CA 1.692 59.579 58.000 -0.189 0.000 1.375 306 F CB -0.576 38.315 39.000 -0.182 0.000 1.045 306 F HN 0.246 nan 8.300 nan 0.000 0.516 307 N N 0.281 118.792 118.700 -0.315 0.000 2.166 307 N HA -0.182 4.553 4.740 -0.008 0.000 0.186 307 N C 1.716 177.114 175.510 -0.187 0.000 1.019 307 N CA 1.415 54.250 53.050 -0.358 0.000 0.856 307 N CB -0.086 38.062 38.487 -0.564 0.000 0.993 307 N HN 0.068 nan 8.380 nan 0.000 0.426 308 E N 0.187 120.284 120.200 -0.172 0.000 2.107 308 E HA -0.065 4.280 4.350 -0.008 0.000 0.191 308 E C 2.067 178.609 176.600 -0.098 0.000 0.982 308 E CA 0.502 56.824 56.400 -0.130 0.000 0.809 308 E CB -0.215 29.416 29.700 -0.115 0.000 0.756 308 E HN 0.488 nan 8.360 nan 0.000 0.459 309 L N 0.195 121.413 121.223 -0.009 0.000 2.027 309 L HA -0.125 4.210 4.340 -0.008 0.000 0.206 309 L C 2.510 179.479 176.870 0.164 0.000 1.074 309 L CA 0.738 55.685 54.840 0.178 0.000 0.745 309 L CB -0.529 41.704 42.059 0.291 0.000 0.898 309 L HN -0.029 nan 8.230 nan 0.000 0.433 310 V N 0.038 120.037 119.914 0.143 0.000 2.427 310 V HA -0.293 3.822 4.120 -0.008 0.000 0.248 310 V C 2.151 178.256 176.094 0.018 0.000 1.051 310 V CA 2.068 64.442 62.300 0.123 0.000 1.048 310 V CB -0.472 31.389 31.823 0.063 0.000 0.666 310 V HN 0.472 nan 8.190 nan 0.000 0.456 311 D N 0.323 120.691 120.400 -0.053 0.000 2.117 311 D HA -0.130 4.504 4.640 -0.008 0.000 0.198 311 D C 2.149 178.366 176.300 -0.138 0.000 0.982 311 D CA 1.437 55.386 54.000 -0.085 0.000 0.828 311 D CB -0.137 40.603 40.800 -0.101 0.000 0.967 311 D HN 0.351 nan 8.370 nan 0.000 0.464 312 A N 0.425 123.084 122.820 -0.268 0.000 1.908 312 A HA -0.246 4.069 4.320 -0.008 0.000 0.218 312 A C 2.183 179.584 177.584 -0.306 0.000 1.181 312 A CA 2.009 53.758 52.037 -0.480 0.000 0.627 312 A CB -0.880 17.406 19.000 -1.190 0.000 0.818 312 A HN 0.452 nan 8.150 nan 0.000 0.445 313 E N -0.276 119.854 120.200 -0.116 0.000 2.106 313 E HA -0.071 4.274 4.350 -0.008 0.000 0.192 313 E C 2.064 178.701 176.600 0.061 0.000 0.984 313 E CA 0.956 57.428 56.400 0.120 0.000 0.806 313 E CB -0.271 29.594 29.700 0.274 0.000 0.750 313 E HN 0.530 nan 8.360 nan 0.000 0.458 314 A N 0.986 123.817 122.820 0.019 0.000 1.972 314 A HA -0.143 4.172 4.320 -0.008 0.000 0.219 314 A C 2.107 179.688 177.584 -0.006 0.000 1.169 314 A CA 1.376 53.419 52.037 0.010 0.000 0.635 314 A CB -0.355 18.641 19.000 -0.006 0.000 0.810 314 A HN 0.167 nan 8.150 nan 0.000 0.446 315 R N -1.593 118.887 120.500 -0.034 0.000 2.240 315 R HA 0.188 4.523 4.340 -0.008 0.000 0.203 315 R C 1.240 177.530 176.300 -0.017 0.000 1.011 315 R CA 0.595 56.672 56.100 -0.038 0.000 1.007 315 R CB -0.111 30.145 30.300 -0.072 0.000 0.911 315 R HN 0.691 nan 8.270 nan 0.000 0.468 316 G N 0.968 109.771 108.800 0.006 0.000 2.198 316 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.257 316 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.257 316 G C 0.082 175.006 174.900 0.040 0.000 1.042 316 G CA -0.004 45.121 45.100 0.041 0.000 0.791 316 G HN 0.129 nan 8.290 nan 0.000 0.502 317 V N 0.516 120.436 119.914 0.010 0.000 2.694 317 V HA 0.292 4.407 4.120 -0.008 0.000 0.306 317 V C 1.057 177.216 176.094 0.108 0.000 1.054 317 V CA 0.869 63.177 62.300 0.012 0.000 1.161 317 V CB 0.706 32.479 31.823 -0.083 0.000 0.916 317 V HN 0.745 nan 8.190 nan 0.000 0.490 318 K N 3.182 123.634 120.400 0.087 0.000 2.144 318 K HA 0.664 4.979 4.320 -0.008 0.000 0.270 318 K C 0.945 177.635 176.600 0.149 0.000 1.005 318 K CA 0.051 56.404 56.287 0.110 0.000 0.932 318 K CB 0.573 33.114 32.500 0.068 0.000 1.021 318 K HN 0.999 nan 8.250 nan 0.000 0.462 319 G N 0.601 109.494 108.800 0.155 0.000 2.162 319 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.260 319 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.260 319 G C -0.614 174.428 174.900 0.236 0.000 0.976 319 G CA 0.283 45.482 45.100 0.164 0.000 0.655 319 G HN 0.631 nan 8.290 nan 0.000 0.533 320 F N 1.505 121.522 119.950 0.111 0.000 2.375 320 F HA 0.690 5.212 4.527 -0.009 0.000 0.362 320 F C 0.248 176.172 175.800 0.207 0.000 1.129 320 F CA -1.410 56.666 58.000 0.127 0.000 1.154 320 F CB 0.710 39.770 39.000 0.101 0.000 1.205 320 F HN 0.182 nan 8.300 nan 0.000 0.513 321 H N 6.139 124.934 119.070 -0.458 0.000 3.212 321 H HA 0.266 4.817 4.556 -0.009 0.000 0.214 321 H C -2.710 172.413 175.328 -0.341 0.000 1.287 321 H CA -1.140 54.668 56.048 -0.399 0.000 1.391 321 H CB 0.208 29.890 29.762 -0.134 0.000 2.270 321 H HN 0.410 nan 8.280 nan 0.000 0.582 322 P HA 0.326 nan 4.420 nan 0.000 0.271 322 P C -0.240 176.742 177.300 -0.530 0.000 1.218 322 P CA -0.380 62.435 63.100 -0.474 0.000 0.780 322 P CB 1.393 32.834 31.700 -0.432 0.000 0.901 323 A N 2.682 125.232 122.820 -0.449 0.000 2.316 323 A HA 0.436 4.751 4.320 -0.008 0.000 0.284 323 A C -0.533 176.812 177.584 -0.397 0.000 1.115 323 A CA -0.362 51.497 52.037 -0.297 0.000 0.812 323 A CB -0.090 18.835 19.000 -0.124 0.000 1.064 323 A HN 0.710 nan 8.150 nan 0.000 0.489 324 H N 0.184 119.287 119.070 0.055 0.000 2.547 324 H HA 0.646 5.197 4.556 -0.008 0.000 0.342 324 H C -0.547 174.907 175.328 0.210 0.000 1.048 324 H CA -0.125 56.064 56.048 0.235 0.000 1.204 324 H CB 1.547 31.488 29.762 0.298 0.000 1.493 324 H HN 0.649 nan 8.280 nan 0.000 0.511 325 M N 2.845 122.661 119.600 0.360 0.000 2.484 325 M HA 0.431 4.906 4.480 -0.008 0.000 0.289 325 M C -0.993 175.452 176.300 0.242 0.000 1.206 325 M CA -0.532 54.907 55.300 0.232 0.000 0.892 325 M CB 2.847 35.546 32.600 0.166 0.000 1.712 325 M HN 0.371 nan 8.290 nan 0.000 0.462 326 I N 1.434 122.065 120.570 0.101 0.000 2.353 326 I HA 0.267 4.432 4.170 -0.008 0.000 0.293 326 I C -0.637 175.400 176.117 -0.133 0.000 0.992 326 I CA -0.082 61.260 61.300 0.071 0.000 1.268 326 I CB 1.029 39.045 38.000 0.027 0.000 1.387 326 I HN 0.573 nan 8.210 nan 0.000 0.478 327 D N 6.829 127.170 120.400 -0.099 0.000 2.375 327 D HA 0.360 4.995 4.640 -0.008 0.000 0.259 327 D C -0.939 175.328 176.300 -0.056 0.000 1.235 327 D CA -0.222 53.719 54.000 -0.097 0.000 0.924 327 D CB 0.740 41.395 40.800 -0.242 0.000 1.143 327 D HN 0.474 nan 8.370 nan 0.000 0.529 328 Q N 1.340 121.036 119.800 -0.173 0.000 2.495 328 Q HA 0.591 4.926 4.340 -0.008 0.000 0.287 328 Q C -1.178 174.451 176.000 -0.619 0.000 1.078 328 Q CA -0.923 54.727 55.803 -0.254 0.000 0.793 328 Q CB 2.308 30.965 28.738 -0.135 0.000 1.459 328 Q HN 0.263 nan 8.270 nan 0.000 0.422 329 F N 0.313 120.060 119.950 -0.339 0.000 2.540 329 F HA 0.379 4.900 4.527 -0.009 0.000 0.317 329 F C -0.734 174.742 175.800 -0.539 0.000 1.104 329 F CA -0.584 57.220 58.000 -0.325 0.000 0.913 329 F CB 1.686 40.652 39.000 -0.057 0.000 1.170 329 F HN 0.472 nan 8.300 nan 0.000 0.450 330 H N 2.471 121.705 119.070 0.273 0.000 2.673 330 H HA 0.360 4.911 4.556 -0.008 0.000 0.293 330 H C 0.129 175.567 175.328 0.184 0.000 1.065 330 H CA -0.519 55.636 56.048 0.178 0.000 1.236 330 H CB 0.544 30.372 29.762 0.110 0.000 1.389 330 H HN 0.404 nan 8.280 nan 0.000 0.481 331 N N 1.779 120.614 118.700 0.225 0.000 2.405 331 N HA -0.046 4.689 4.740 -0.008 0.000 0.175 331 N C 0.981 176.609 175.510 0.197 0.000 1.051 331 N CA 0.691 53.866 53.050 0.208 0.000 0.899 331 N CB 0.906 39.507 38.487 0.189 0.000 1.000 331 N HN 0.489 nan 8.380 nan 0.000 0.451 332 V N -2.527 117.487 119.914 0.167 0.000 3.111 332 V HA 0.445 4.560 4.120 -0.008 0.000 0.343 332 V C 0.026 176.183 176.094 0.106 0.000 1.417 332 V CA -0.272 62.099 62.300 0.117 0.000 1.142 332 V CB -0.196 31.675 31.823 0.079 0.000 1.114 332 V HN 0.141 nan 8.190 nan 0.000 0.520 333 T N -3.743 110.890 114.554 0.132 0.000 2.812 333 T HA 0.470 4.815 4.350 -0.008 0.000 0.294 333 T C -1.157 173.602 174.700 0.098 0.000 1.159 333 T CA -0.322 61.838 62.100 0.101 0.000 1.008 333 T CB 2.119 71.039 68.868 0.087 0.000 1.289 333 T HN 0.165 nan 8.240 nan 0.000 0.514 334 D N 1.335 121.775 120.400 0.067 0.000 2.358 334 D HA 0.224 4.859 4.640 -0.008 0.000 0.258 334 D C -1.522 174.757 176.300 -0.035 0.000 1.223 334 D CA -1.866 52.173 54.000 0.065 0.000 0.886 334 D CB 1.362 42.230 40.800 0.113 0.000 1.120 334 D HN 0.111 nan 8.370 nan 0.000 0.482 335 P HA -0.154 nan 4.420 nan 0.000 0.216 335 P C 1.654 178.752 177.300 -0.338 0.000 1.154 335 P CA 1.053 64.048 63.100 -0.176 0.000 0.865 335 P CB 0.256 31.983 31.700 0.044 0.000 0.789 336 I N -0.566 119.862 120.570 -0.236 0.000 2.226 336 I HA -0.239 3.926 4.170 -0.008 0.000 0.245 336 I C 2.243 178.077 176.117 -0.473 0.000 1.100 336 I CA 1.569 62.651 61.300 -0.364 0.000 1.374 336 I CB -0.677 37.062 38.000 -0.436 0.000 1.057 336 I HN 0.035 nan 8.210 nan 0.000 0.413 337 E N 0.389 120.316 120.200 -0.456 0.000 2.077 337 E HA -0.168 4.177 4.350 -0.008 0.000 0.193 337 E C 2.346 178.800 176.600 -0.244 0.000 0.989 337 E CA 1.404 57.600 56.400 -0.340 0.000 0.800 337 E CB -0.105 29.492 29.700 -0.171 0.000 0.746 337 E HN 0.332 nan 8.360 nan 0.000 0.452 338 S N 0.926 116.460 115.700 -0.276 0.000 2.368 338 S HA -0.082 4.383 4.470 -0.008 0.000 0.225 338 S C 2.009 176.451 174.600 -0.262 0.000 1.030 338 S CA 0.729 58.776 58.200 -0.254 0.000 0.999 338 S CB -0.114 62.884 63.200 -0.337 0.000 0.844 338 S HN 0.168 nan 8.310 nan 0.000 0.459 339 L N 0.803 121.797 121.223 -0.381 0.000 2.093 339 L HA -0.069 4.266 4.340 -0.008 0.000 0.208 339 L C 2.122 178.895 176.870 -0.162 0.000 1.085 339 L CA 0.911 55.612 54.840 -0.232 0.000 0.755 339 L CB -0.467 41.446 42.059 -0.243 0.000 0.904 339 L HN 0.313 nan 8.230 nan 0.000 0.435 340 I N 0.008 120.461 120.570 -0.195 0.000 2.142 340 I HA -0.309 3.856 4.170 -0.008 0.000 0.240 340 I C 2.060 178.117 176.117 -0.101 0.000 1.078 340 I CA 1.347 62.556 61.300 -0.152 0.000 1.343 340 I CB -0.316 37.572 38.000 -0.187 0.000 1.046 340 I HN 0.329 nan 8.210 nan 0.000 0.405 341 N N 0.297 118.940 118.700 -0.095 0.000 2.381 341 N HA -0.095 4.640 4.740 -0.008 0.000 0.182 341 N C 1.920 177.406 175.510 -0.040 0.000 1.025 341 N CA 0.950 53.966 53.050 -0.057 0.000 0.888 341 N CB -0.146 38.316 38.487 -0.043 0.000 0.965 341 N HN 0.195 nan 8.380 nan 0.000 0.438 342 S N 0.330 116.008 115.700 -0.036 0.000 2.377 342 S HA 0.053 4.518 4.470 -0.008 0.000 0.223 342 S C 2.047 176.629 174.600 -0.029 0.000 1.030 342 S CA 0.833 59.029 58.200 -0.006 0.000 0.970 342 S CB -0.187 63.034 63.200 0.035 0.000 0.830 342 S HN 0.466 nan 8.310 nan 0.000 0.473 343 A N 2.290 125.086 122.820 -0.039 0.000 1.933 343 A HA -0.147 4.168 4.320 -0.008 0.000 0.218 343 A C 1.831 179.383 177.584 -0.052 0.000 1.175 343 A CA 1.569 53.584 52.037 -0.036 0.000 0.628 343 A CB -0.818 18.164 19.000 -0.030 0.000 0.814 343 A HN 0.613 nan 8.150 nan 0.000 0.444 344 N N -0.883 117.785 118.700 -0.054 0.000 2.120 344 N HA -0.189 4.546 4.740 -0.008 0.000 0.188 344 N C 1.839 177.297 175.510 -0.086 0.000 1.024 344 N CA 1.297 54.311 53.050 -0.060 0.000 0.852 344 N CB -0.136 38.322 38.487 -0.049 0.000 1.003 344 N HN 0.543 nan 8.380 nan 0.000 0.424 345 E N 1.355 121.510 120.200 -0.075 0.000 2.110 345 E HA -0.073 4.272 4.350 -0.008 0.000 0.193 345 E C 1.725 178.234 176.600 -0.153 0.000 0.988 345 E CA 0.860 57.213 56.400 -0.078 0.000 0.804 345 E CB -0.076 29.607 29.700 -0.027 0.000 0.745 345 E HN 0.350 nan 8.360 nan 0.000 0.458 346 I N -0.107 120.341 120.570 -0.202 0.000 2.252 346 I HA -0.229 3.936 4.170 -0.008 0.000 0.245 346 I C 2.493 178.249 176.117 -0.602 0.000 1.102 346 I CA 1.028 62.097 61.300 -0.386 0.000 1.385 346 I CB -0.216 37.573 38.000 -0.351 0.000 1.064 346 I HN 0.040 nan 8.210 nan 0.000 0.414 347 R N 0.170 120.450 120.500 -0.367 0.000 2.115 347 R HA -0.126 4.209 4.340 -0.008 0.000 0.230 347 R C 2.422 178.530 176.300 -0.320 0.000 1.111 347 R CA 0.870 56.755 56.100 -0.357 0.000 0.976 347 R CB -0.252 29.973 30.300 -0.126 0.000 0.870 347 R HN 0.316 nan 8.270 nan 0.000 0.445 348 R N 0.594 120.946 120.500 -0.247 0.000 2.073 348 R HA -0.115 4.220 4.340 -0.008 0.000 0.234 348 R C 2.110 178.294 176.300 -0.194 0.000 1.134 348 R CA 1.607 57.599 56.100 -0.181 0.000 0.952 348 R CB -0.218 30.010 30.300 -0.120 0.000 0.850 348 R HN 0.186 nan 8.270 nan 0.000 0.433 349 A N 0.055 122.728 122.820 -0.244 0.000 1.902 349 A HA -0.220 4.095 4.320 -0.008 0.000 0.217 349 A C 2.004 179.368 177.584 -0.366 0.000 1.181 349 A CA 1.342 53.297 52.037 -0.137 0.000 0.623 349 A CB -0.854 18.093 19.000 -0.089 0.000 0.818 349 A HN 0.622 nan 8.150 nan 0.000 0.443 350 Y N 0.754 120.387 120.300 -1.111 0.000 2.145 350 Y HA -0.086 4.459 4.550 -0.008 0.000 0.286 350 Y C 2.642 178.262 175.900 -0.466 0.000 1.145 350 Y CA 1.208 58.647 58.100 -1.101 0.000 1.148 350 Y CB -0.804 36.702 38.460 -1.590 0.000 0.981 350 Y HN 0.295 nan 8.280 nan 0.000 0.507 351 A N 0.297 122.829 122.820 -0.480 0.000 1.908 351 A HA -0.273 4.042 4.320 -0.008 0.000 0.218 351 A C 2.123 179.564 177.584 -0.239 0.000 1.181 351 A CA 2.089 53.891 52.037 -0.392 0.000 0.627 351 A CB -0.823 18.042 19.000 -0.224 0.000 0.818 351 A HN 0.694 nan 8.150 nan 0.000 0.445 352 Q N -0.748 118.994 119.800 -0.096 0.000 2.119 352 Q HA -0.053 4.282 4.340 -0.008 0.000 0.201 352 Q C 2.382 178.541 176.000 0.266 0.000 0.972 352 Q CA 1.271 57.119 55.803 0.075 0.000 0.847 352 Q CB -0.391 28.417 28.738 0.118 0.000 0.903 352 Q HN 0.690 nan 8.270 nan 0.000 0.433 353 A N 0.895 123.832 122.820 0.195 0.000 1.972 353 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 353 A C 2.004 179.559 177.584 -0.047 0.000 1.169 353 A CA 1.009 53.075 52.037 0.047 0.000 0.635 353 A CB -0.590 18.348 19.000 -0.104 0.000 0.810 353 A HN 0.302 nan 8.150 nan 0.000 0.446 354 L N -0.669 120.437 121.223 -0.195 0.000 2.275 354 L HA -0.096 4.239 4.340 -0.008 0.000 0.215 354 L C 2.067 178.878 176.870 -0.098 0.000 1.119 354 L CA 0.578 55.292 54.840 -0.209 0.000 0.790 354 L CB -0.374 41.463 42.059 -0.371 0.000 0.919 354 L HN 0.383 nan 8.230 nan 0.000 0.443 355 L N -0.916 120.278 121.223 -0.049 0.000 2.418 355 L HA 0.027 4.362 4.340 -0.008 0.000 0.218 355 L C 0.837 177.723 176.870 0.027 0.000 1.125 355 L CA -0.251 54.577 54.840 -0.020 0.000 0.835 355 L CB -0.097 41.947 42.059 -0.025 0.000 0.953 355 L HN -0.047 nan 8.230 nan 0.000 0.454 356 V N 1.406 121.363 119.914 0.072 0.000 2.557 356 V HA -0.134 3.981 4.120 -0.008 0.000 0.301 356 V C 0.480 176.604 176.094 0.049 0.000 1.026 356 V CA 0.215 62.572 62.300 0.096 0.000 1.137 356 V CB 0.484 32.377 31.823 0.118 0.000 0.917 356 V HN 0.157 nan 8.190 nan 0.000 0.484 357 D N 5.626 126.059 120.400 0.055 0.000 2.402 357 D HA 0.083 4.718 4.640 -0.008 0.000 0.235 357 D C 1.353 177.671 176.300 0.030 0.000 1.226 357 D CA -0.302 53.718 54.000 0.033 0.000 0.918 357 D CB 0.519 41.342 40.800 0.038 0.000 1.043 357 D HN 0.358 nan 8.370 nan 0.000 0.506 358 R N 2.893 123.401 120.500 0.012 0.000 2.096 358 R HA -0.127 4.208 4.340 -0.008 0.000 0.235 358 R C 1.777 178.069 176.300 -0.013 0.000 1.127 358 R CA 1.184 57.286 56.100 0.003 0.000 0.968 358 R CB -0.808 29.489 30.300 -0.006 0.000 0.861 358 R HN 0.478 nan 8.270 nan 0.000 0.440 359 A N 1.340 124.145 122.820 -0.025 0.000 1.877 359 A HA -0.039 4.276 4.320 -0.008 0.000 0.216 359 A C 2.440 179.969 177.584 -0.091 0.000 1.186 359 A CA 1.797 53.804 52.037 -0.050 0.000 0.620 359 A CB -0.616 18.355 19.000 -0.048 0.000 0.822 359 A HN 0.338 nan 8.150 nan 0.000 0.443 360 A N -0.548 122.219 122.820 -0.089 0.000 1.902 360 A HA -0.036 4.279 4.320 -0.008 0.000 0.217 360 A C 2.141 179.626 177.584 -0.165 0.000 1.181 360 A CA 1.755 53.680 52.037 -0.186 0.000 0.623 360 A CB -0.675 18.298 19.000 -0.045 0.000 0.818 360 A HN 0.665 nan 8.150 nan 0.000 0.443 361 L N 0.161 121.400 121.223 0.027 0.000 2.012 361 L HA -0.137 4.198 4.340 -0.008 0.000 0.210 361 L C 2.540 179.438 176.870 0.047 0.000 1.073 361 L CA 2.632 57.540 54.840 0.113 0.000 0.748 361 L CB -0.782 41.331 42.059 0.090 0.000 0.891 361 L HN 0.308 nan 8.230 nan 0.000 0.431 362 S N -0.185 115.507 115.700 -0.014 0.000 2.370 362 S HA -0.152 4.313 4.470 -0.008 0.000 0.226 362 S C 1.905 176.476 174.600 -0.048 0.000 1.033 362 S CA 1.169 59.354 58.200 -0.025 0.000 1.011 362 S CB -1.091 62.087 63.200 -0.037 0.000 0.852 362 S HN 0.721 nan 8.310 nan 0.000 0.457 363 G N 0.208 108.928 108.800 -0.132 0.000 2.421 363 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.216 363 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.216 363 G C 1.077 175.908 174.900 -0.115 0.000 1.171 363 G CA 0.719 45.709 45.100 -0.182 0.000 0.775 363 G HN 0.496 nan 8.290 nan 0.000 0.543 364 Y N 1.038 121.340 120.300 0.002 0.000 2.352 364 Y HA -0.038 4.506 4.550 -0.009 0.000 0.292 364 Y C 3.075 178.977 175.900 0.003 0.000 1.136 364 Y CA 1.040 59.142 58.100 0.004 0.000 1.227 364 Y CB -0.419 38.046 38.460 0.008 0.000 0.991 364 Y HN 0.314 nan 8.280 nan 0.000 0.545 365 Q N -0.309 119.574 119.800 0.138 0.000 2.049 365 Q HA -0.144 4.191 4.340 -0.008 0.000 0.198 365 Q C 2.010 178.040 176.000 0.050 0.000 0.971 365 Q CA 1.160 57.010 55.803 0.078 0.000 0.833 365 Q CB -0.076 28.691 28.738 0.047 0.000 0.896 365 Q HN 0.358 nan 8.270 nan 0.000 0.434 366 E N 1.059 121.277 120.200 0.030 0.000 2.110 366 E HA -0.150 4.194 4.350 -0.008 0.000 0.193 366 E C 1.045 177.661 176.600 0.026 0.000 0.988 366 E CA 0.996 57.405 56.400 0.016 0.000 0.804 366 E CB -0.086 29.613 29.700 -0.003 0.000 0.745 366 E HN 0.358 nan 8.360 nan 0.000 0.458 367 D N 0.136 120.562 120.400 0.044 0.000 2.328 367 D HA 0.014 4.649 4.640 -0.008 0.000 0.226 367 D C -0.283 176.054 176.300 0.060 0.000 1.066 367 D CA -0.030 54.001 54.000 0.052 0.000 0.861 367 D CB -0.291 40.550 40.800 0.068 0.000 0.912 367 D HN 0.170 nan 8.370 nan 0.000 0.521 368 N N 1.308 120.044 118.700 0.059 0.000 2.735 368 N HA -0.183 4.552 4.740 -0.008 0.000 0.248 368 N C -0.625 174.915 175.510 0.049 0.000 1.083 368 N CA 0.387 53.466 53.050 0.047 0.000 0.703 368 N CB -0.625 37.880 38.487 0.030 0.000 1.005 368 N HN 0.088 nan 8.380 nan 0.000 0.550 369 D N 0.048 120.496 120.400 0.080 0.000 2.563 369 D HA 0.445 5.080 4.640 -0.008 0.000 0.222 369 D C 1.090 177.385 176.300 -0.008 0.000 1.145 369 D CA 0.284 54.311 54.000 0.044 0.000 1.001 369 D CB 0.140 41.006 40.800 0.110 0.000 1.049 369 D HN 0.376 nan 8.370 nan 0.000 0.515 370 A N 3.390 126.205 122.820 -0.008 0.000 1.908 370 A HA -0.185 4.130 4.320 -0.008 0.000 0.218 370 A C 2.082 179.636 177.584 -0.050 0.000 1.181 370 A CA 1.008 53.037 52.037 -0.014 0.000 0.627 370 A CB -0.479 18.519 19.000 -0.004 0.000 0.818 370 A HN 0.598 nan 8.150 nan 0.000 0.445 371 L N -1.381 119.797 121.223 -0.075 0.000 2.017 371 L HA -0.167 4.168 4.340 -0.008 0.000 0.208 371 L C 2.459 179.225 176.870 -0.173 0.000 1.073 371 L CA 1.750 56.532 54.840 -0.097 0.000 0.745 371 L CB -0.215 41.792 42.059 -0.087 0.000 0.894 371 L HN 0.275 nan 8.230 nan 0.000 0.432 372 M N -0.618 118.789 119.600 -0.321 0.000 2.254 372 M HA -0.064 4.410 4.480 -0.008 0.000 0.265 372 M C 2.408 178.396 176.300 -0.520 0.000 1.066 372 M CA 1.485 56.410 55.300 -0.626 0.000 1.123 372 M CB -1.469 30.322 32.600 -1.349 0.000 1.388 372 M HN 0.464 nan 8.290 nan 0.000 0.425 373 A N -0.714 121.953 122.820 -0.254 0.000 1.873 373 A HA -0.149 4.166 4.320 -0.008 0.000 0.215 373 A C 2.390 179.990 177.584 0.026 0.000 1.186 373 A CA 2.313 54.356 52.037 0.010 0.000 0.616 373 A CB -1.122 17.923 19.000 0.075 0.000 0.823 373 A HN 0.425 nan 8.150 nan 0.000 0.442 374 T N -1.024 113.529 114.554 -0.000 0.000 2.867 374 T HA -0.109 4.236 4.350 -0.008 0.000 0.268 374 T C 1.899 176.626 174.700 0.045 0.000 1.057 374 T CA 1.766 63.895 62.100 0.048 0.000 1.136 374 T CB -0.201 68.690 68.868 0.039 0.000 0.874 374 T HN 0.607 nan 8.240 nan 0.000 0.466 375 E N 0.399 120.585 120.200 -0.023 0.000 2.150 375 E HA -0.058 4.287 4.350 -0.008 0.000 0.193 375 E C 2.114 178.724 176.600 0.016 0.000 0.985 375 E CA 1.429 57.813 56.400 -0.026 0.000 0.814 375 E CB -0.571 29.081 29.700 -0.081 0.000 0.752 375 E HN 0.377 nan 8.360 nan 0.000 0.466 376 T N 0.770 115.347 114.554 0.039 0.000 2.821 376 T HA -0.059 4.286 4.350 -0.008 0.000 0.267 376 T C 1.695 176.479 174.700 0.141 0.000 1.046 376 T CA 1.162 63.329 62.100 0.111 0.000 1.139 376 T CB -0.137 68.848 68.868 0.196 0.000 0.871 376 T HN 0.144 nan 8.240 nan 0.000 0.454 377 L N 0.286 121.615 121.223 0.177 0.000 2.072 377 L HA -0.020 4.315 4.340 -0.008 0.000 0.205 377 L C 2.736 179.751 176.870 0.241 0.000 1.079 377 L CA 0.930 55.952 54.840 0.304 0.000 0.752 377 L CB -0.378 41.907 42.059 0.377 0.000 0.906 377 L HN 0.055 nan 8.230 nan 0.000 0.436 378 K N 0.501 120.989 120.400 0.146 0.000 2.147 378 K HA -0.135 4.180 4.320 -0.008 0.000 0.205 378 K C 2.121 178.721 176.600 -0.001 0.000 1.049 378 K CA 1.188 57.504 56.287 0.048 0.000 0.936 378 K CB -0.282 32.210 32.500 -0.013 0.000 0.722 378 K HN 0.303 nan 8.250 nan 0.000 0.446 379 R N 0.164 120.672 120.500 0.013 0.000 2.120 379 R HA -0.084 4.251 4.340 -0.008 0.000 0.234 379 R C 2.265 178.544 176.300 -0.034 0.000 1.123 379 R CA 1.311 57.402 56.100 -0.015 0.000 0.975 379 R CB -0.241 30.064 30.300 0.008 0.000 0.866 379 R HN 0.169 nan 8.270 nan 0.000 0.446 380 A N 0.063 122.886 122.820 0.005 0.000 1.874 380 A HA -0.164 4.151 4.320 -0.008 0.000 0.214 380 A C 1.928 179.421 177.584 -0.151 0.000 1.189 380 A CA 0.806 52.840 52.037 -0.006 0.000 0.615 380 A CB -0.680 18.413 19.000 0.155 0.000 0.830 380 A HN 0.407 nan 8.150 nan 0.000 0.443 381 Y N 0.896 120.908 120.300 -0.481 0.000 2.224 381 Y HA -0.156 4.389 4.550 -0.008 0.000 0.289 381 Y C 2.321 177.995 175.900 -0.377 0.000 1.146 381 Y CA 1.863 59.525 58.100 -0.729 0.000 1.182 381 Y CB -0.201 37.672 38.460 -0.978 0.000 0.983 381 Y HN 0.229 nan 8.280 nan 0.000 0.524 382 R N -0.335 119.938 120.500 -0.379 0.000 2.235 382 R HA -0.005 4.330 4.340 -0.008 0.000 0.213 382 R C 0.397 176.511 176.300 -0.310 0.000 1.059 382 R CA 0.869 56.747 56.100 -0.371 0.000 0.997 382 R CB -0.499 29.682 30.300 -0.198 0.000 0.884 382 R HN 0.158 nan 8.270 nan 0.000 0.462 383 T N 1.670 116.067 114.554 -0.261 0.000 2.853 383 T HA -0.039 4.306 4.350 -0.008 0.000 0.298 383 T C -0.131 174.437 174.700 -0.219 0.000 0.978 383 T CA -0.021 61.960 62.100 -0.198 0.000 1.152 383 T CB 0.867 69.644 68.868 -0.151 0.000 0.914 383 T HN -0.005 nan 8.240 nan 0.000 0.539 384 D N 3.348 123.640 120.400 -0.179 0.000 2.374 384 D HA 0.099 4.734 4.640 -0.008 0.000 0.240 384 D C 1.119 177.341 176.300 -0.131 0.000 1.229 384 D CA -0.703 53.200 54.000 -0.161 0.000 0.895 384 D CB 0.400 41.123 40.800 -0.128 0.000 1.046 384 D HN 0.344 nan 8.370 nan 0.000 0.498 385 V N 1.665 121.499 119.914 -0.133 0.000 3.633 385 V HA 0.111 4.226 4.120 -0.008 0.000 0.283 385 V C 1.709 177.762 176.094 -0.070 0.000 1.305 385 V CA 0.101 62.337 62.300 -0.106 0.000 1.153 385 V CB -0.019 31.733 31.823 -0.118 0.000 0.950 385 V HN 0.283 nan 8.190 nan 0.000 0.432 386 E N 2.606 122.767 120.200 -0.066 0.000 2.097 386 E HA -0.130 4.215 4.350 -0.008 0.000 0.196 386 E C -0.155 176.446 176.600 0.002 0.000 1.000 386 E CA 2.409 58.786 56.400 -0.038 0.000 0.804 386 E CB -1.468 28.207 29.700 -0.041 0.000 0.740 386 E HN 0.511 nan 8.360 nan 0.000 0.454 387 P HA -0.102 nan 4.420 nan 0.000 0.216 387 P C 1.228 178.654 177.300 0.211 0.000 1.150 387 P CA 1.270 64.439 63.100 0.114 0.000 0.837 387 P CB -0.027 31.739 31.700 0.110 0.000 0.786 388 I N -1.439 119.213 120.570 0.137 0.000 2.252 388 I HA -0.202 3.963 4.170 -0.008 0.000 0.245 388 I C 2.209 178.379 176.117 0.089 0.000 1.102 388 I CA 1.244 62.646 61.300 0.170 0.000 1.385 388 I CB -0.614 37.412 38.000 0.042 0.000 1.064 388 I HN -0.107 nan 8.210 nan 0.000 0.414 389 L N 0.549 121.789 121.223 0.029 0.000 2.046 389 L HA -0.182 4.153 4.340 -0.008 0.000 0.208 389 L C 2.887 179.762 176.870 0.009 0.000 1.077 389 L CA 1.403 56.245 54.840 0.005 0.000 0.747 389 L CB -0.925 41.120 42.059 -0.023 0.000 0.896 389 L HN 0.227 nan 8.230 nan 0.000 0.432 390 A N 0.121 122.949 122.820 0.013 0.000 1.898 390 A HA -0.238 4.077 4.320 -0.008 0.000 0.216 390 A C 2.216 179.788 177.584 -0.021 0.000 1.181 390 A CA 1.847 53.883 52.037 -0.001 0.000 0.620 390 A CB -0.447 18.556 19.000 0.004 0.000 0.819 390 A HN 0.385 nan 8.150 nan 0.000 0.442 391 E N 0.350 120.532 120.200 -0.030 0.000 2.106 391 E HA -0.038 4.307 4.350 -0.008 0.000 0.192 391 E C 1.983 178.534 176.600 -0.080 0.000 0.984 391 E CA 1.507 57.826 56.400 -0.134 0.000 0.806 391 E CB -0.485 29.005 29.700 -0.350 0.000 0.750 391 E HN 0.452 nan 8.360 nan 0.000 0.458 392 A N 0.845 123.654 122.820 -0.018 0.000 1.908 392 A HA -0.205 4.110 4.320 -0.008 0.000 0.218 392 A C 2.244 179.830 177.584 0.003 0.000 1.181 392 A CA 1.747 53.786 52.037 0.003 0.000 0.627 392 A CB -0.485 18.530 19.000 0.025 0.000 0.818 392 A HN 0.213 nan 8.150 nan 0.000 0.445 393 R N -1.173 119.328 120.500 0.001 0.000 2.066 393 R HA -0.098 4.237 4.340 -0.008 0.000 0.232 393 R C 2.567 178.865 176.300 -0.003 0.000 1.131 393 R CA 1.448 57.551 56.100 0.006 0.000 0.955 393 R CB -0.356 29.945 30.300 0.002 0.000 0.851 393 R HN 0.555 nan 8.270 nan 0.000 0.432 394 R N 1.140 121.626 120.500 -0.023 0.000 2.091 394 R HA -0.139 4.196 4.340 -0.008 0.000 0.238 394 R C 2.105 178.388 176.300 -0.028 0.000 1.136 394 R CA 1.624 57.705 56.100 -0.031 0.000 0.959 394 R CB -0.027 30.238 30.300 -0.058 0.000 0.856 394 R HN 0.166 nan 8.270 nan 0.000 0.437 395 R N -0.715 119.763 120.500 -0.037 0.000 2.189 395 R HA -0.037 4.298 4.340 -0.008 0.000 0.218 395 R C 1.497 177.797 176.300 0.001 0.000 1.074 395 R CA 1.563 57.647 56.100 -0.027 0.000 0.991 395 R CB 0.093 30.370 30.300 -0.038 0.000 0.883 395 R HN 0.363 nan 8.270 nan 0.000 0.457 396 T N -3.766 110.796 114.554 0.013 0.000 3.134 396 T HA 0.312 4.657 4.350 -0.008 0.000 0.260 396 T C 1.113 175.833 174.700 0.034 0.000 1.027 396 T CA 0.250 62.369 62.100 0.032 0.000 0.913 396 T CB 1.166 70.066 68.868 0.053 0.000 1.046 396 T HN 0.321 nan 8.240 nan 0.000 0.553 397 G N 0.012 108.830 108.800 0.031 0.000 2.176 397 G HA2 -0.031 3.924 3.960 -0.008 0.000 0.232 397 G HA3 -0.031 3.924 3.960 -0.008 0.000 0.232 397 G C 0.451 175.377 174.900 0.045 0.000 0.986 397 G CA -0.278 44.850 45.100 0.047 0.000 0.643 397 G HN 0.985 nan 8.290 nan 0.000 0.522 398 G N -0.351 108.466 108.800 0.027 0.000 2.531 398 G HA2 0.828 4.783 3.960 -0.008 0.000 0.281 398 G HA3 0.828 4.783 3.960 -0.008 0.000 0.281 398 G C 0.163 175.071 174.900 0.014 0.000 1.382 398 G CA 0.227 45.339 45.100 0.020 0.000 1.045 398 G HN 1.508 nan 8.290 nan 0.000 0.533 399 A N -1.336 121.490 122.820 0.010 0.000 2.317 399 A HA 0.574 4.889 4.320 -0.008 0.000 0.327 399 A C 1.135 178.720 177.584 0.000 0.000 1.178 399 A CA -0.503 51.538 52.037 0.008 0.000 0.817 399 A CB 1.670 20.680 19.000 0.016 0.000 1.189 399 A HN 0.662 nan 8.150 nan 0.000 0.489 400 V N 1.214 121.126 119.914 -0.004 0.000 2.287 400 V HA -0.118 3.997 4.120 -0.008 0.000 0.248 400 V C 0.837 176.929 176.094 -0.004 0.000 1.053 400 V CA 2.452 64.747 62.300 -0.008 0.000 1.027 400 V CB -0.296 31.521 31.823 -0.011 0.000 0.646 400 V HN 0.891 nan 8.190 nan 0.000 0.447 401 D N -1.409 118.992 120.400 0.002 0.000 2.438 401 D HA 0.242 4.877 4.640 -0.008 0.000 0.257 401 D C -1.958 174.351 176.300 0.014 0.000 1.148 401 D CA -2.096 51.907 54.000 0.005 0.000 0.902 401 D CB 1.931 42.735 40.800 0.008 0.000 1.062 401 D HN 0.063 nan 8.370 nan 0.000 0.518 402 P HA -0.173 nan 4.420 nan 0.000 0.214 402 P C 1.664 178.989 177.300 0.041 0.000 1.163 402 P CA 0.668 63.773 63.100 0.010 0.000 0.889 402 P CB 0.497 32.183 31.700 -0.024 0.000 0.790 403 V N -0.151 119.779 119.914 0.027 0.000 2.343 403 V HA -0.245 3.870 4.120 -0.008 0.000 0.247 403 V C 2.463 178.633 176.094 0.126 0.000 1.051 403 V CA 2.185 64.529 62.300 0.072 0.000 1.036 403 V CB -1.730 30.112 31.823 0.031 0.000 0.654 403 V HN 0.104 nan 8.190 nan 0.000 0.451 404 A N -0.337 122.527 122.820 0.072 0.000 1.902 404 A HA -0.225 4.089 4.320 -0.008 0.000 0.217 404 A C 2.400 180.022 177.584 0.064 0.000 1.181 404 A CA 2.525 54.598 52.037 0.059 0.000 0.623 404 A CB -0.932 18.088 19.000 0.033 0.000 0.818 404 A HN 0.498 nan 8.150 nan 0.000 0.443 405 T N -1.647 112.948 114.554 0.069 0.000 2.821 405 T HA -0.134 4.211 4.350 -0.008 0.000 0.267 405 T C 1.778 176.533 174.700 0.090 0.000 1.046 405 T CA 1.539 63.676 62.100 0.062 0.000 1.139 405 T CB -0.413 68.486 68.868 0.052 0.000 0.871 405 T HN 0.577 nan 8.240 nan 0.000 0.454 406 Y N 2.344 122.642 120.300 -0.003 0.000 2.128 406 Y HA -0.156 4.389 4.550 -0.008 0.000 0.284 406 Y C 2.448 178.371 175.900 0.039 0.000 1.154 406 Y CA 1.341 59.444 58.100 0.005 0.000 1.149 406 Y CB -0.186 38.265 38.460 -0.015 0.000 0.976 406 Y HN 0.007 nan 8.280 nan 0.000 0.505 407 R N -0.113 120.399 120.500 0.020 0.000 2.075 407 R HA -0.093 4.242 4.340 -0.008 0.000 0.232 407 R C 2.497 178.750 176.300 -0.077 0.000 1.126 407 R CA 1.064 57.122 56.100 -0.071 0.000 0.963 407 R CB -0.663 29.662 30.300 0.042 0.000 0.858 407 R HN 0.440 nan 8.270 nan 0.000 0.435 408 A N 1.163 123.966 122.820 -0.028 0.000 2.019 408 A HA -0.170 4.145 4.320 -0.008 0.000 0.219 408 A C 2.194 179.756 177.584 -0.036 0.000 1.164 408 A CA 1.825 53.849 52.037 -0.023 0.000 0.644 408 A CB -0.431 18.567 19.000 -0.003 0.000 0.805 408 A HN 0.437 nan 8.150 nan 0.000 0.449 409 S N -1.520 114.148 115.700 -0.052 0.000 2.461 409 S HA 0.285 4.750 4.470 -0.008 0.000 0.228 409 S C 1.582 176.150 174.600 -0.052 0.000 1.005 409 S CA 1.256 59.435 58.200 -0.035 0.000 0.942 409 S CB -0.633 62.562 63.200 -0.007 0.000 0.776 409 S HN 1.959 nan 8.310 nan 0.000 0.514 410 G N 0.339 109.069 108.800 -0.117 0.000 2.160 410 G HA2 -0.385 3.570 3.960 -0.008 0.000 0.251 410 G HA3 -0.385 3.570 3.960 -0.008 0.000 0.251 410 G C 0.235 175.066 174.900 -0.114 0.000 1.008 410 G CA 0.495 45.526 45.100 -0.114 0.000 0.724 410 G HN 0.623 nan 8.290 nan 0.000 0.514 411 Y N 0.941 121.068 120.300 -0.287 0.000 2.114 411 Y HA -0.225 4.320 4.550 -0.009 0.000 0.282 411 Y C 2.805 178.627 175.900 -0.129 0.000 1.165 411 Y CA 2.893 60.877 58.100 -0.195 0.000 1.148 411 Y CB -0.207 38.139 38.460 -0.190 0.000 0.972 411 Y HN 0.339 nan 8.280 nan 0.000 0.504 412 R N 0.940 121.369 120.500 -0.118 0.000 2.083 412 R HA -0.173 4.162 4.340 -0.008 0.000 0.237 412 R C 2.260 178.498 176.300 -0.103 0.000 1.137 412 R CA 1.902 57.982 56.100 -0.033 0.000 0.951 412 R CB -1.272 29.066 30.300 0.063 0.000 0.851 412 R HN 0.429 nan 8.270 nan 0.000 0.434 413 A N 0.705 123.463 122.820 -0.103 0.000 1.972 413 A HA -0.146 4.169 4.320 -0.008 0.000 0.219 413 A C 2.261 179.778 177.584 -0.112 0.000 1.169 413 A CA 1.522 53.510 52.037 -0.082 0.000 0.635 413 A CB -0.639 18.323 19.000 -0.064 0.000 0.810 413 A HN 0.447 nan 8.150 nan 0.000 0.446 414 R N 0.330 120.726 120.500 -0.172 0.000 2.070 414 R HA -0.128 4.207 4.340 -0.008 0.000 0.233 414 R C 2.007 178.176 176.300 -0.218 0.000 1.137 414 R CA 2.340 58.325 56.100 -0.191 0.000 0.945 414 R CB -0.618 29.540 30.300 -0.237 0.000 0.845 414 R HN 0.486 nan 8.270 nan 0.000 0.430 415 V N -1.434 118.275 119.914 -0.342 0.000 2.809 415 V HA 0.060 4.174 4.120 -0.008 0.000 0.256 415 V C 2.326 178.353 176.094 -0.112 0.000 1.080 415 V CA 1.438 63.589 62.300 -0.247 0.000 1.102 415 V CB -0.860 30.777 31.823 -0.310 0.000 0.705 415 V HN 0.388 nan 8.190 nan 0.000 0.475 416 A N 0.759 123.523 122.820 -0.093 0.000 1.969 416 A HA 0.209 4.524 4.320 -0.008 0.000 0.218 416 A C 2.385 179.949 177.584 -0.033 0.000 1.169 416 A CA 1.811 53.825 52.037 -0.040 0.000 0.635 416 A CB -0.760 18.224 19.000 -0.027 0.000 0.810 416 A HN 0.891 nan 8.150 nan 0.000 0.445 417 A N -0.291 122.500 122.820 -0.049 0.000 2.067 417 A HA 0.007 4.322 4.320 -0.008 0.000 0.217 417 A C 1.759 179.326 177.584 -0.028 0.000 1.156 417 A CA 1.231 53.247 52.037 -0.034 0.000 0.683 417 A CB -0.245 18.731 19.000 -0.039 0.000 0.808 417 A HN 0.632 nan 8.150 nan 0.000 0.455 418 E N -0.550 119.627 120.200 -0.038 0.000 2.364 418 E HA 0.058 4.403 4.350 -0.008 0.000 0.196 418 E C 0.117 176.714 176.600 -0.006 0.000 0.990 418 E CA 0.071 56.457 56.400 -0.023 0.000 0.886 418 E CB 0.232 29.912 29.700 -0.033 0.000 0.866 418 E HN 0.430 nan 8.360 nan 0.000 0.493 419 R N 1.911 122.408 120.500 -0.006 0.000 2.387 419 R HA 0.337 4.672 4.340 -0.008 0.000 0.314 419 R C -2.633 173.676 176.300 0.014 0.000 0.958 419 R CA -1.973 54.135 56.100 0.012 0.000 0.846 419 R CB 1.129 31.440 30.300 0.019 0.000 1.147 419 R HN -0.120 nan 8.270 nan 0.000 0.447 420 P HA 0.134 nan 4.420 nan 0.000 0.282 420 P C -0.863 176.451 177.300 0.023 0.000 1.262 420 P CA -0.123 62.988 63.100 0.019 0.000 0.773 420 P CB 1.359 33.071 31.700 0.020 0.000 0.879 421 A N 2.591 125.425 122.820 0.023 0.000 2.257 421 A HA 0.332 4.647 4.320 -0.008 0.000 0.289 421 A C 1.600 179.199 177.584 0.025 0.000 1.095 421 A CA -0.081 51.972 52.037 0.027 0.000 0.836 421 A CB 0.044 19.062 19.000 0.030 0.000 1.111 421 A HN 0.451 nan 8.150 nan 0.000 0.497 422 S N -1.407 114.309 115.700 0.025 0.000 2.382 422 S HA 0.031 4.495 4.470 -0.008 0.000 0.228 422 S C 0.745 175.358 174.600 0.022 0.000 1.027 422 S CA 1.511 59.724 58.200 0.021 0.000 0.991 422 S CB -0.594 62.618 63.200 0.019 0.000 0.823 422 S HN 1.465 nan 8.310 nan 0.000 0.469 423 V N -2.568 117.361 119.914 0.025 0.000 3.012 423 V HA 0.911 5.026 4.120 -0.008 0.000 0.307 423 V C -0.210 175.900 176.094 0.026 0.000 1.166 423 V CA -1.417 60.898 62.300 0.025 0.000 0.974 423 V CB 1.153 32.992 31.823 0.027 0.000 1.040 423 V HN 0.179 nan 8.190 nan 0.000 0.428 424 A N 0.000 122.833 122.820 0.022 0.000 2.254 424 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 424 A CA 0.000 52.050 52.037 0.021 0.000 0.836 424 A CB 0.000 19.010 19.000 0.017 0.000 0.831 424 A HN 0.000 nan 8.150 nan 0.000 0.486