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 3p7m_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXARKKITL VGAGNIGGTL AHLALIKQLG DVVLFDIAQG XPNGKALDLL DATA SEQUENCE QTCPIEGVDF KVRGTNDYKD LENSDVVIVT AGVPRXXGXS RDDLLGINIK DATA SEQUENCE VXQTVGEGIK HNCPNAFVIC ITNPLDIXVN XLQKFSGVPD NKIVGXAGVL DATA SEQUENCE DSARFRTFLA DELNVSVQQV QAYVXGGHGD TXVPLTKXSN VAGVSLEQLV DATA SEQUENCE KEGKLKQERL DAIVSRTRSG GGEIVALLKT GSAYYAPAAA GIQXAESFLK DATA SEQUENCE DKKXILPCAA KVKAGXYGLD EDLFVGVPTE ISANGVRPIE VEISDKEREQ DATA SEQUENCE LQVSINAIKD LNKAAAEILA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.520 175.510 0.017 0.000 1.280 -1 N CA 0.000 53.059 53.050 0.014 0.000 0.885 -1 N CB 0.000 38.496 38.487 0.015 0.000 1.341 3 R N 1.327 121.896 120.500 0.115 0.000 2.738 3 R HA 0.274 4.613 4.340 -0.001 0.000 0.268 3 R C -0.007 176.359 176.300 0.110 0.000 1.062 3 R CA -0.385 55.818 56.100 0.170 0.000 1.158 3 R CB 0.461 30.916 30.300 0.260 0.000 1.046 3 R HN 0.586 nan 8.270 nan 0.000 0.493 4 K N 2.191 122.634 120.400 0.071 0.000 2.319 4 K HA 0.028 4.348 4.320 -0.001 0.000 0.265 4 K C -0.070 176.537 176.600 0.012 0.000 1.000 4 K CA 0.223 56.523 56.287 0.021 0.000 0.943 4 K CB 0.567 33.045 32.500 -0.037 0.000 0.950 4 K HN 0.453 nan 8.250 nan 0.000 0.485 5 K N 2.869 123.288 120.400 0.032 0.000 2.578 5 K HA 0.341 4.660 4.320 -0.001 0.000 0.250 5 K C -1.058 175.563 176.600 0.035 0.000 0.955 5 K CA -0.385 55.924 56.287 0.036 0.000 0.825 5 K CB 0.767 33.300 32.500 0.054 0.000 1.151 5 K HN 0.466 nan 8.250 nan 0.000 0.432 6 I N 3.359 123.941 120.570 0.020 0.000 2.354 6 I HA 0.245 4.415 4.170 -0.001 0.000 0.292 6 I C -0.322 175.813 176.117 0.030 0.000 0.989 6 I CA -0.728 60.588 61.300 0.026 0.000 1.188 6 I CB 2.090 40.100 38.000 0.016 0.000 1.342 6 I HN 0.518 nan 8.210 nan 0.000 0.457 7 T N 7.328 121.898 114.554 0.026 0.000 2.797 7 T HA 0.545 4.894 4.350 -0.001 0.000 0.279 7 T C -0.198 174.515 174.700 0.022 0.000 0.991 7 T CA -0.468 61.650 62.100 0.030 0.000 0.979 7 T CB 1.034 69.918 68.868 0.027 0.000 0.943 7 T HN 0.293 nan 8.240 nan 0.000 0.444 8 L N 3.598 124.847 121.223 0.044 0.000 2.277 8 L HA 0.464 4.803 4.340 -0.001 0.000 0.284 8 L C -0.292 176.627 176.870 0.082 0.000 1.028 8 L CA -0.971 53.896 54.840 0.045 0.000 0.835 8 L CB 1.203 43.289 42.059 0.046 0.000 1.215 8 L HN 0.348 nan 8.230 nan 0.000 0.425 9 V N 3.254 123.198 119.914 0.051 0.000 2.322 9 V HA 0.648 4.768 4.120 -0.001 0.000 0.258 9 V C 0.664 176.835 176.094 0.127 0.000 1.074 9 V CA -0.192 62.159 62.300 0.086 0.000 0.909 9 V CB 0.366 32.154 31.823 -0.058 0.000 1.090 9 V HN 0.988 nan 8.190 nan 0.000 0.486 10 G N 4.086 113.002 108.800 0.193 0.000 3.400 10 G HA2 0.304 4.264 3.960 -0.001 0.000 0.679 10 G HA3 0.304 4.264 3.960 -0.001 0.000 0.679 10 G C -0.214 174.711 174.900 0.042 0.000 1.239 10 G CA -0.283 44.876 45.100 0.099 0.000 1.049 10 G HN 1.196 nan 8.290 nan 0.000 0.539 11 A N 1.614 124.435 122.820 0.001 0.000 2.630 11 A HA 0.776 5.095 4.320 -0.001 0.000 0.290 11 A C 1.509 179.049 177.584 -0.073 0.000 1.267 11 A CA 1.155 53.171 52.037 -0.035 0.000 0.950 11 A CB -0.144 18.825 19.000 -0.053 0.000 1.144 11 A HN 2.056 nan 8.150 nan 0.000 0.527 12 G N -0.120 108.632 108.800 -0.080 0.000 2.468 12 G HA2 0.118 4.078 3.960 -0.001 0.000 0.264 12 G HA3 0.118 4.078 3.960 -0.001 0.000 0.264 12 G C 0.750 175.527 174.900 -0.205 0.000 1.460 12 G CA -0.053 44.968 45.100 -0.131 0.000 1.060 12 G HN 0.291 nan 8.290 nan 0.000 0.543 13 N N -0.626 117.868 118.700 -0.343 0.000 2.188 13 N HA -0.054 4.686 4.740 -0.001 0.000 0.184 13 N C 2.331 177.568 175.510 -0.454 0.000 1.018 13 N CA 0.620 53.285 53.050 -0.642 0.000 0.858 13 N CB -0.181 37.495 38.487 -1.353 0.000 0.989 13 N HN 0.448 nan 8.380 nan 0.000 0.426 14 I N 0.495 120.929 120.570 -0.228 0.000 2.226 14 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 14 I C 2.365 178.465 176.117 -0.028 0.000 1.100 14 I CA 1.262 62.535 61.300 -0.044 0.000 1.374 14 I CB -0.584 37.419 38.000 0.005 0.000 1.057 14 I HN 0.142 nan 8.210 nan 0.000 0.413 15 G N 0.429 109.200 108.800 -0.049 0.000 2.402 15 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 15 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 15 G C 1.720 176.613 174.900 -0.011 0.000 1.162 15 G CA 0.773 45.863 45.100 -0.017 0.000 0.777 15 G HN 0.488 nan 8.290 nan 0.000 0.539 16 G N 0.239 109.010 108.800 -0.048 0.000 2.422 16 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.218 16 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.218 16 G C 1.841 176.764 174.900 0.038 0.000 1.146 16 G CA 1.739 46.822 45.100 -0.028 0.000 0.769 16 G HN 0.386 nan 8.290 nan 0.000 0.547 17 T N 1.516 116.093 114.554 0.037 0.000 2.746 17 T HA -0.033 4.316 4.350 -0.001 0.000 0.267 17 T C 2.425 177.208 174.700 0.137 0.000 1.039 17 T CA 0.855 63.035 62.100 0.133 0.000 1.142 17 T CB -0.223 68.718 68.868 0.121 0.000 0.866 17 T HN 0.155 nan 8.240 nan 0.000 0.444 18 L N 0.856 122.131 121.223 0.086 0.000 2.043 18 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 18 L C 3.059 179.980 176.870 0.086 0.000 1.075 18 L CA 1.408 56.294 54.840 0.076 0.000 0.752 18 L CB -0.709 41.381 42.059 0.052 0.000 0.891 18 L HN 0.266 nan 8.230 nan 0.000 0.432 19 A N -1.228 121.645 122.820 0.089 0.000 1.902 19 A HA -0.280 4.040 4.320 -0.001 0.000 0.217 19 A C 2.203 179.880 177.584 0.155 0.000 1.181 19 A CA 1.760 53.853 52.037 0.093 0.000 0.623 19 A CB -0.953 18.087 19.000 0.067 0.000 0.818 19 A HN 0.537 nan 8.150 nan 0.000 0.443 20 H N -0.737 118.365 119.070 0.052 0.000 2.389 20 H HA 0.001 4.556 4.556 -0.001 0.000 0.299 20 H C 1.975 177.343 175.328 0.067 0.000 1.081 20 H CA 1.190 57.277 56.048 0.066 0.000 1.345 20 H CB -0.014 29.799 29.762 0.085 0.000 1.393 20 H HN 0.410 nan 8.280 nan 0.000 0.520 21 L N 0.120 121.396 121.223 0.087 0.000 2.027 21 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 21 L C 3.030 179.912 176.870 0.020 0.000 1.074 21 L CA 0.861 55.700 54.840 -0.000 0.000 0.745 21 L CB -0.472 41.605 42.059 0.030 0.000 0.898 21 L HN 0.334 nan 8.230 nan 0.000 0.433 22 A N 0.172 123.019 122.820 0.044 0.000 1.917 22 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 22 A C 2.240 179.835 177.584 0.019 0.000 1.182 22 A CA 1.618 53.666 52.037 0.018 0.000 0.633 22 A CB -0.737 18.272 19.000 0.016 0.000 0.819 22 A HN 0.377 nan 8.150 nan 0.000 0.448 23 L N -0.973 120.297 121.223 0.078 0.000 2.027 23 L HA -0.155 4.184 4.340 -0.001 0.000 0.206 23 L C 2.503 179.442 176.870 0.117 0.000 1.074 23 L CA 1.302 56.218 54.840 0.127 0.000 0.745 23 L CB -0.502 41.665 42.059 0.181 0.000 0.898 23 L HN 0.358 nan 8.230 nan 0.000 0.433 24 I N -0.189 120.419 120.570 0.064 0.000 2.226 24 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 24 I C 2.076 178.216 176.117 0.037 0.000 1.100 24 I CA 1.459 62.775 61.300 0.027 0.000 1.374 24 I CB -0.136 37.819 38.000 -0.075 0.000 1.057 24 I HN 0.150 nan 8.210 nan 0.000 0.413 25 K N 0.590 121.004 120.400 0.024 0.000 2.444 25 K HA 0.074 4.393 4.320 -0.001 0.000 0.193 25 K C -0.064 176.558 176.600 0.037 0.000 1.024 25 K CA 0.081 56.382 56.287 0.023 0.000 1.077 25 K CB 0.164 32.667 32.500 0.005 0.000 0.833 25 K HN 0.241 nan 8.250 nan 0.000 0.517 26 Q N 0.175 120.015 119.800 0.068 0.000 2.451 26 Q HA -0.209 4.130 4.340 -0.001 0.000 0.305 26 Q C 0.354 176.233 176.000 -0.201 0.000 1.345 26 Q CA 0.167 56.039 55.803 0.115 0.000 0.854 26 Q CB -1.872 27.059 28.738 0.321 0.000 1.162 26 Q HN 0.424 nan 8.270 nan 0.000 0.440 27 L N -1.237 119.822 121.223 -0.274 0.000 2.418 27 L HA 0.149 4.489 4.340 -0.001 0.000 0.218 27 L C 1.221 177.765 176.870 -0.542 0.000 1.125 27 L CA 0.918 55.583 54.840 -0.291 0.000 0.835 27 L CB 0.126 42.107 42.059 -0.129 0.000 0.953 27 L HN 0.554 nan 8.230 nan 0.000 0.454 28 G N -1.215 106.965 108.800 -1.033 0.000 2.369 28 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.293 28 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.293 28 G C -1.775 172.825 174.900 -0.500 0.000 1.301 28 G CA -0.946 43.545 45.100 -1.014 0.000 0.913 28 G HN -0.162 nan 8.290 nan 0.000 0.540 29 D N -0.668 119.690 120.400 -0.070 0.000 2.382 29 D HA 0.467 5.107 4.640 -0.001 0.000 0.240 29 D C 0.247 176.567 176.300 0.033 0.000 1.146 29 D CA 0.328 54.386 54.000 0.097 0.000 0.897 29 D CB 1.703 42.589 40.800 0.143 0.000 1.197 29 D HN 0.355 nan 8.370 nan 0.000 0.432 30 V N 1.808 121.757 119.914 0.059 0.000 2.604 30 V HA 0.349 4.468 4.120 -0.001 0.000 0.305 30 V C -0.078 176.049 176.094 0.054 0.000 1.043 30 V CA -0.816 61.512 62.300 0.047 0.000 0.888 30 V CB 2.201 34.054 31.823 0.050 0.000 0.995 30 V HN 0.219 nan 8.190 nan 0.000 0.429 31 V N 5.863 125.809 119.914 0.053 0.000 2.448 31 V HA 0.453 4.573 4.120 -0.001 0.000 0.295 31 V C -0.262 175.873 176.094 0.068 0.000 1.025 31 V CA -0.478 61.858 62.300 0.061 0.000 0.859 31 V CB 1.802 33.666 31.823 0.070 0.000 0.988 31 V HN 0.647 nan 8.190 nan 0.000 0.431 32 L N 5.736 126.994 121.223 0.058 0.000 2.272 32 L HA 0.477 4.816 4.340 -0.001 0.000 0.284 32 L C -0.657 176.252 176.870 0.066 0.000 1.045 32 L CA -0.228 54.645 54.840 0.054 0.000 0.842 32 L CB 0.668 42.734 42.059 0.012 0.000 1.224 32 L HN 0.612 nan 8.230 nan 0.000 0.430 33 F N 4.309 124.221 119.950 -0.063 0.000 2.404 33 F HA 0.462 4.988 4.527 -0.001 0.000 0.339 33 F C -0.154 175.586 175.800 -0.101 0.000 1.105 33 F CA -0.051 57.886 58.000 -0.105 0.000 1.087 33 F CB 0.957 39.869 39.000 -0.147 0.000 1.143 33 F HN 0.383 nan 8.300 nan 0.000 0.491 34 D N 4.734 124.681 120.400 -0.754 0.000 2.736 34 D HA 0.137 4.777 4.640 -0.001 0.000 0.223 34 D C 0.610 176.430 176.300 -0.799 0.000 1.231 34 D CA -0.400 53.280 54.000 -0.534 0.000 0.818 34 D CB 1.861 42.526 40.800 -0.226 0.000 1.587 34 D HN 0.581 nan 8.370 nan 0.000 0.463 35 I N 0.610 120.937 120.570 -0.404 0.000 2.493 35 I HA 0.143 4.312 4.170 -0.001 0.000 0.254 35 I C 1.036 177.021 176.117 -0.220 0.000 1.160 35 I CA 0.616 61.752 61.300 -0.273 0.000 1.445 35 I CB -0.780 37.188 38.000 -0.053 0.000 1.086 35 I HN 0.285 nan 8.210 nan 0.000 0.433 36 A N 2.210 124.918 122.820 -0.186 0.000 2.477 36 A HA 0.238 4.557 4.320 -0.001 0.000 0.246 36 A C 0.316 177.808 177.584 -0.154 0.000 1.078 36 A CA -0.328 51.627 52.037 -0.136 0.000 0.770 36 A CB -0.054 18.881 19.000 -0.108 0.000 1.011 36 A HN 0.468 nan 8.150 nan 0.000 0.494 37 Q N 1.049 120.779 119.800 -0.117 0.000 2.352 37 Q HA 0.422 4.761 4.340 -0.001 0.000 0.260 37 Q C 0.820 176.763 176.000 -0.095 0.000 0.976 37 Q CA 1.077 56.815 55.803 -0.107 0.000 0.881 37 Q CB 0.838 29.529 28.738 -0.078 0.000 1.235 37 Q HN 1.602 nan 8.270 nan 0.000 0.419 41 N N 0.831 119.486 118.700 -0.075 0.000 2.142 41 N HA -0.006 4.733 4.740 -0.001 0.000 0.186 41 N C 1.851 177.335 175.510 -0.044 0.000 1.023 41 N CA 1.794 54.812 53.050 -0.054 0.000 0.852 41 N CB -0.681 37.775 38.487 -0.053 0.000 0.998 41 N HN 0.322 nan 8.380 nan 0.000 0.424 42 G N 1.153 109.924 108.800 -0.048 0.000 2.418 42 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 42 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 42 G C 1.437 176.312 174.900 -0.042 0.000 1.158 42 G CA 0.662 45.737 45.100 -0.042 0.000 0.771 42 G HN 0.224 nan 8.290 nan 0.000 0.545 43 K N 0.478 120.849 120.400 -0.049 0.000 2.057 43 K HA 0.050 4.370 4.320 -0.001 0.000 0.207 43 K C 2.984 179.561 176.600 -0.038 0.000 1.049 43 K CA 0.905 57.163 56.287 -0.050 0.000 0.931 43 K CB -0.225 32.241 32.500 -0.057 0.000 0.714 43 K HN 0.259 nan 8.250 nan 0.000 0.440 44 A N 1.536 124.339 122.820 -0.030 0.000 1.865 44 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 44 A C 2.106 179.684 177.584 -0.010 0.000 1.191 44 A CA 1.362 53.391 52.037 -0.013 0.000 0.623 44 A CB -0.681 18.313 19.000 -0.009 0.000 0.826 44 A HN 0.219 nan 8.150 nan 0.000 0.444 45 L N 0.242 121.455 121.223 -0.016 0.000 2.012 45 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 45 L C 2.084 178.945 176.870 -0.015 0.000 1.073 45 L CA 2.739 57.572 54.840 -0.012 0.000 0.748 45 L CB -0.719 41.331 42.059 -0.016 0.000 0.891 45 L HN 0.518 nan 8.230 nan 0.000 0.431 46 D N -0.812 119.572 120.400 -0.026 0.000 2.092 46 D HA -0.219 4.421 4.640 -0.001 0.000 0.193 46 D C 2.275 178.549 176.300 -0.042 0.000 0.994 46 D CA 1.765 55.745 54.000 -0.035 0.000 0.828 46 D CB -0.222 40.551 40.800 -0.046 0.000 0.963 46 D HN 0.377 nan 8.370 nan 0.000 0.450 47 L N -0.169 121.025 121.223 -0.049 0.000 2.012 47 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 47 L C 2.595 179.467 176.870 0.004 0.000 1.073 47 L CA 0.722 55.535 54.840 -0.045 0.000 0.748 47 L CB -0.510 41.535 42.059 -0.023 0.000 0.891 47 L HN 0.178 nan 8.230 nan 0.000 0.431 48 L N -0.265 120.967 121.223 0.014 0.000 2.127 48 L HA -0.259 4.080 4.340 -0.001 0.000 0.211 48 L C 2.374 179.260 176.870 0.026 0.000 1.089 48 L CA 1.794 56.652 54.840 0.030 0.000 0.757 48 L CB -0.479 41.594 42.059 0.023 0.000 0.899 48 L HN 0.283 nan 8.230 nan 0.000 0.434 49 Q N -1.616 118.190 119.800 0.011 0.000 2.472 49 Q HA -0.086 4.253 4.340 -0.001 0.000 0.208 49 Q C 1.922 177.932 176.000 0.017 0.000 0.958 49 Q CA 1.145 56.954 55.803 0.011 0.000 0.932 49 Q CB -0.071 28.668 28.738 0.002 0.000 1.007 49 Q HN 0.742 nan 8.270 nan 0.000 0.508 50 T N -2.886 111.681 114.554 0.023 0.000 2.867 50 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 50 T C 2.011 176.749 174.700 0.062 0.000 1.057 50 T CA 0.965 63.093 62.100 0.046 0.000 1.136 50 T CB -0.571 68.338 68.868 0.069 0.000 0.874 50 T HN 0.317 nan 8.240 nan 0.000 0.466 51 C N 2.362 121.699 119.300 0.060 0.000 2.413 51 C HA 0.056 4.515 4.460 -0.001 0.000 0.277 51 C C 0.114 175.129 174.990 0.042 0.000 1.265 51 C CA 0.615 59.671 59.018 0.062 0.000 1.752 51 C CB -1.507 26.271 27.740 0.063 0.000 1.998 51 C HN 0.493 nan 8.230 nan 0.000 0.489 52 P HA -0.051 nan 4.420 nan 0.000 0.217 52 P C 1.425 178.740 177.300 0.024 0.000 1.150 52 P CA 1.322 64.434 63.100 0.021 0.000 0.832 52 P CB -0.166 31.544 31.700 0.015 0.000 0.787 53 I N -0.401 120.188 120.570 0.032 0.000 2.315 53 I HA -0.183 3.987 4.170 -0.001 0.000 0.248 53 I C 1.883 178.023 176.117 0.038 0.000 1.117 53 I CA 1.394 62.714 61.300 0.034 0.000 1.404 53 I CB -0.449 37.575 38.000 0.040 0.000 1.071 53 I HN -0.080 nan 8.210 nan 0.000 0.419 54 E N 0.461 120.690 120.200 0.050 0.000 2.489 54 E HA 0.093 4.443 4.350 -0.001 0.000 0.193 54 E C 1.562 178.187 176.600 0.041 0.000 1.057 54 E CA 0.748 57.179 56.400 0.052 0.000 0.866 54 E CB 0.209 29.954 29.700 0.075 0.000 0.916 54 E HN 0.498 nan 8.360 nan 0.000 0.500 55 G N 1.243 110.061 108.800 0.031 0.000 2.143 55 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 55 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 55 G C 0.312 175.219 174.900 0.011 0.000 0.991 55 G CA 0.446 45.556 45.100 0.016 0.000 0.689 55 G HN 0.186 nan 8.290 nan 0.000 0.522 56 V N 0.563 120.494 119.914 0.028 0.000 2.481 56 V HA 0.442 4.562 4.120 -0.001 0.000 0.286 56 V C 0.609 176.691 176.094 -0.020 0.000 1.042 56 V CA -0.121 62.197 62.300 0.030 0.000 0.928 56 V CB 1.744 33.633 31.823 0.111 0.000 0.986 56 V HN 0.228 nan 8.190 nan 0.000 0.462 57 D N 2.185 122.503 120.400 -0.135 0.000 2.433 57 D HA 0.166 4.805 4.640 -0.001 0.000 0.211 57 D C 0.228 176.391 176.300 -0.228 0.000 1.114 57 D CA 0.178 54.070 54.000 -0.181 0.000 0.837 57 D CB 0.391 41.055 40.800 -0.227 0.000 0.984 57 D HN 0.364 nan 8.370 nan 0.000 0.505 58 F N 1.954 121.923 119.950 0.030 0.000 2.553 58 F HA 0.094 4.622 4.527 0.002 0.000 0.356 58 F C 1.408 177.228 175.800 0.034 0.000 1.142 58 F CA 0.102 58.122 58.000 0.034 0.000 1.322 58 F CB 0.568 39.592 39.000 0.039 0.000 1.126 58 F HN -0.457 nan 8.300 nan 0.000 0.599 59 K N 1.201 121.744 120.400 0.237 0.000 2.238 59 K HA 0.765 5.084 4.320 -0.001 0.000 0.239 59 K C -1.183 175.490 176.600 0.122 0.000 0.987 59 K CA -0.944 55.425 56.287 0.137 0.000 0.857 59 K CB 2.488 35.045 32.500 0.096 0.000 1.154 59 K HN 0.422 nan 8.250 nan 0.000 0.439 60 V N 0.027 119.991 119.914 0.084 0.000 2.733 60 V HA 0.812 4.931 4.120 -0.001 0.000 0.306 60 V C -1.314 174.806 176.094 0.043 0.000 1.084 60 V CA -0.397 61.941 62.300 0.064 0.000 0.905 60 V CB 1.740 33.599 31.823 0.062 0.000 1.010 60 V HN 0.911 nan 8.190 nan 0.000 0.424 61 R N 3.370 123.892 120.500 0.038 0.000 2.725 61 R HA 0.910 5.250 4.340 -0.001 0.000 0.277 61 R C -0.013 176.294 176.300 0.013 0.000 0.987 61 R CA -0.243 55.871 56.100 0.023 0.000 0.901 61 R CB 1.665 31.982 30.300 0.028 0.000 1.207 61 R HN 1.782 nan 8.270 nan 0.000 0.463 62 G N -0.016 108.778 108.800 -0.009 0.000 2.412 62 G HA2 0.574 4.533 3.960 -0.001 0.000 0.318 62 G HA3 0.574 4.533 3.960 -0.001 0.000 0.318 62 G C -0.392 174.478 174.900 -0.050 0.000 1.146 62 G CA 0.177 45.256 45.100 -0.035 0.000 0.882 62 G HN 0.862 nan 8.290 nan 0.000 0.501 63 T N -0.969 113.528 114.554 -0.096 0.000 2.885 63 T HA 0.321 4.671 4.350 -0.001 0.000 0.322 63 T C -0.063 174.418 174.700 -0.365 0.000 1.387 63 T CA -0.716 61.307 62.100 -0.127 0.000 1.041 63 T CB 1.110 69.975 68.868 -0.005 0.000 1.287 63 T HN 0.475 nan 8.240 nan 0.000 0.491 64 N N 1.529 120.014 118.700 -0.358 0.000 2.203 64 N HA 0.219 4.958 4.740 -0.001 0.000 0.207 64 N C -1.037 174.304 175.510 -0.282 0.000 1.130 64 N CA -0.383 52.320 53.050 -0.578 0.000 0.861 64 N CB 0.616 38.890 38.487 -0.355 0.000 1.005 64 N HN 0.401 nan 8.380 nan 0.000 0.507 65 D N -0.712 119.677 120.400 -0.018 0.000 2.391 65 D HA 0.140 4.779 4.640 -0.001 0.000 0.245 65 D C 0.139 176.559 176.300 0.201 0.000 1.069 65 D CA -0.712 53.366 54.000 0.130 0.000 0.831 65 D CB 0.887 41.731 40.800 0.074 0.000 1.204 65 D HN -0.048 nan 8.370 nan 0.000 0.503 66 Y N 2.318 122.774 120.300 0.260 0.000 2.421 66 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 66 Y C 2.191 178.120 175.900 0.048 0.000 1.136 66 Y CA 0.839 58.976 58.100 0.062 0.000 1.255 66 Y CB -0.022 38.431 38.460 -0.013 0.000 0.991 66 Y HN 0.362 nan 8.280 nan 0.000 0.552 67 K N 0.659 121.180 120.400 0.202 0.000 2.147 67 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 67 K C 1.171 177.835 176.600 0.107 0.000 1.049 67 K CA 1.712 58.078 56.287 0.132 0.000 0.936 67 K CB -0.301 32.258 32.500 0.098 0.000 0.722 67 K HN 0.152 nan 8.250 nan 0.000 0.446 68 D N -0.065 120.401 120.400 0.109 0.000 2.392 68 D HA -0.084 4.556 4.640 -0.001 0.000 0.228 68 D C 0.876 177.227 176.300 0.084 0.000 1.003 68 D CA 0.445 54.499 54.000 0.090 0.000 0.917 68 D CB 0.169 41.024 40.800 0.092 0.000 0.890 68 D HN 0.141 nan 8.370 nan 0.000 0.532 69 L N 1.169 122.445 121.223 0.088 0.000 2.610 69 L HA -0.017 4.322 4.340 -0.001 0.000 0.232 69 L C 1.096 178.000 176.870 0.058 0.000 1.149 69 L CA 0.375 55.253 54.840 0.064 0.000 0.872 69 L CB -0.708 41.387 42.059 0.061 0.000 0.992 69 L HN 0.097 nan 8.230 nan 0.000 0.447 70 E N -0.122 120.117 120.200 0.064 0.000 2.481 70 E HA -0.143 4.206 4.350 -0.001 0.000 0.263 70 E C -0.088 176.544 176.600 0.053 0.000 0.992 70 E CA 0.216 56.650 56.400 0.057 0.000 0.938 70 E CB 0.027 29.761 29.700 0.056 0.000 0.933 70 E HN 0.243 nan 8.360 nan 0.000 0.453 71 N N 0.595 119.326 118.700 0.051 0.000 2.753 71 N HA -0.168 4.571 4.740 -0.001 0.000 0.251 71 N C -0.995 174.549 175.510 0.057 0.000 1.097 71 N CA 1.199 54.281 53.050 0.054 0.000 0.786 71 N CB -1.682 36.837 38.487 0.053 0.000 1.137 71 N HN 0.455 nan 8.380 nan 0.000 0.566 72 S N 0.874 116.605 115.700 0.051 0.000 2.533 72 S HA 0.049 4.519 4.470 -0.001 0.000 0.282 72 S C 1.217 175.856 174.600 0.065 0.000 1.304 72 S CA -0.426 57.804 58.200 0.050 0.000 1.063 72 S CB 0.973 64.193 63.200 0.032 0.000 0.881 72 S HN 0.102 nan 8.310 nan 0.000 0.493 73 D N 1.522 121.976 120.400 0.090 0.000 2.162 73 D HA -0.001 4.639 4.640 -0.001 0.000 0.203 73 D C 0.211 176.576 176.300 0.108 0.000 0.967 73 D CA 1.131 55.221 54.000 0.150 0.000 0.840 73 D CB 0.295 41.217 40.800 0.203 0.000 0.972 73 D HN 0.252 nan 8.370 nan 0.000 0.482 74 V N 1.262 121.215 119.914 0.064 0.000 2.760 74 V HA 0.302 4.421 4.120 -0.001 0.000 0.309 74 V C -0.276 175.809 176.094 -0.014 0.000 1.077 74 V CA -0.815 61.494 62.300 0.014 0.000 0.910 74 V CB 2.867 34.737 31.823 0.077 0.000 1.008 74 V HN -0.248 nan 8.190 nan 0.000 0.424 75 V N 5.585 125.453 119.914 -0.075 0.000 2.487 75 V HA 0.556 4.676 4.120 -0.001 0.000 0.298 75 V C -0.428 175.604 176.094 -0.104 0.000 1.028 75 V CA -0.379 61.876 62.300 -0.076 0.000 0.860 75 V CB 1.797 33.568 31.823 -0.087 0.000 0.991 75 V HN 0.702 nan 8.190 nan 0.000 0.427 76 I N 5.056 125.590 120.570 -0.060 0.000 2.382 76 I HA 0.451 4.620 4.170 -0.001 0.000 0.286 76 I C -0.612 175.481 176.117 -0.040 0.000 1.002 76 I CA -0.818 60.448 61.300 -0.058 0.000 1.135 76 I CB 1.947 39.935 38.000 -0.020 0.000 1.288 76 I HN 0.254 nan 8.210 nan 0.000 0.448 77 V N 5.246 125.126 119.914 -0.056 0.000 2.328 77 V HA 0.203 4.322 4.120 -0.001 0.000 0.278 77 V C 0.996 177.077 176.094 -0.021 0.000 1.021 77 V CA -0.175 62.102 62.300 -0.039 0.000 0.838 77 V CB 1.167 32.953 31.823 -0.060 0.000 0.999 77 V HN 0.929 nan 8.190 nan 0.000 0.447 78 T N 1.002 115.557 114.554 0.001 0.000 3.044 78 T HA 0.387 4.736 4.350 -0.001 0.000 0.260 78 T C 0.764 175.472 174.700 0.013 0.000 1.019 78 T CA 0.454 62.557 62.100 0.005 0.000 0.921 78 T CB 0.468 69.339 68.868 0.005 0.000 1.053 78 T HN 0.700 nan 8.240 nan 0.000 0.533 79 A N 0.574 123.412 122.820 0.029 0.000 2.425 79 A HA 0.717 5.036 4.320 -0.001 0.000 0.242 79 A C 0.913 178.512 177.584 0.026 0.000 1.077 79 A CA 0.361 52.425 52.037 0.046 0.000 0.781 79 A CB -0.493 18.563 19.000 0.092 0.000 1.020 79 A HN 1.388 nan 8.150 nan 0.000 0.494 80 G N -1.375 107.440 108.800 0.024 0.000 2.352 80 G HA2 0.449 4.408 3.960 -0.001 0.000 0.302 80 G HA3 0.449 4.408 3.960 -0.001 0.000 0.302 80 G C -1.549 173.356 174.900 0.009 0.000 1.370 80 G CA -0.228 44.881 45.100 0.014 0.000 0.918 80 G HN 1.253 nan 8.290 nan 0.000 0.610 81 V N 2.764 122.682 119.914 0.005 0.000 2.398 81 V HA 0.630 4.749 4.120 -0.001 0.000 0.286 81 V C -1.517 174.578 176.094 0.002 0.000 1.026 81 V CA -1.113 61.188 62.300 0.002 0.000 0.868 81 V CB 1.700 33.524 31.823 0.001 0.000 0.982 81 V HN 0.722 nan 8.190 nan 0.000 0.443 82 P HA 0.334 nan 4.420 nan 0.000 0.275 82 P C 0.071 177.373 177.300 0.003 0.000 1.228 82 P CA -0.212 62.889 63.100 0.003 0.000 0.786 82 P CB 0.555 32.255 31.700 0.001 0.000 0.927 89 R N 0.229 120.732 120.500 0.006 0.000 2.115 89 R HA 0.162 4.502 4.340 -0.001 0.000 0.230 89 R C 2.141 178.445 176.300 0.007 0.000 1.111 89 R CA 2.953 59.057 56.100 0.007 0.000 0.976 89 R CB -2.296 28.009 30.300 0.007 0.000 0.870 89 R HN 1.114 nan 8.270 nan 0.000 0.445 90 D N 0.804 121.208 120.400 0.007 0.000 2.084 90 D HA -0.224 4.416 4.640 -0.001 0.000 0.194 90 D C 1.864 178.167 176.300 0.006 0.000 0.990 90 D CA 1.334 55.338 54.000 0.007 0.000 0.826 90 D CB -0.529 40.275 40.800 0.006 0.000 0.971 90 D HN 0.550 nan 8.370 nan 0.000 0.453 91 D N -0.821 119.581 120.400 0.005 0.000 2.144 91 D HA -0.074 4.565 4.640 -0.001 0.000 0.200 91 D C 2.022 178.324 176.300 0.003 0.000 0.978 91 D CA 0.565 54.567 54.000 0.003 0.000 0.833 91 D CB -0.331 40.471 40.800 0.002 0.000 0.961 91 D HN 0.343 nan 8.370 nan 0.000 0.470 92 L N 0.097 121.323 121.223 0.004 0.000 1.989 92 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 92 L C 2.416 179.289 176.870 0.005 0.000 1.071 92 L CA 1.415 56.257 54.840 0.004 0.000 0.749 92 L CB -0.566 41.497 42.059 0.006 0.000 0.890 92 L HN 0.102 nan 8.230 nan 0.000 0.431 93 L N -0.806 120.421 121.223 0.007 0.000 2.042 93 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 93 L C 2.464 179.342 176.870 0.012 0.000 1.076 93 L CA 1.604 56.450 54.840 0.011 0.000 0.749 93 L CB -1.208 40.859 42.059 0.013 0.000 0.893 93 L HN 0.468 nan 8.230 nan 0.000 0.432 94 G N -0.157 108.648 108.800 0.009 0.000 2.459 94 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.217 94 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.217 94 G C 1.695 176.593 174.900 -0.003 0.000 1.183 94 G CA 1.652 46.756 45.100 0.005 0.000 0.776 94 G HN 0.389 nan 8.290 nan 0.000 0.552 95 I N 1.103 121.671 120.570 -0.004 0.000 2.226 95 I HA -0.104 4.066 4.170 -0.001 0.000 0.245 95 I C 2.410 178.521 176.117 -0.011 0.000 1.100 95 I CA 2.546 63.841 61.300 -0.008 0.000 1.374 95 I CB -1.087 36.910 38.000 -0.004 0.000 1.057 95 I HN 0.253 nan 8.210 nan 0.000 0.413 96 N N 0.124 118.822 118.700 -0.004 0.000 2.300 96 N HA 0.012 4.752 4.740 -0.001 0.000 0.179 96 N C 1.961 177.470 175.510 -0.002 0.000 1.016 96 N CA 1.386 54.434 53.050 -0.003 0.000 0.876 96 N CB -0.043 38.445 38.487 0.002 0.000 0.979 96 N HN 0.702 nan 8.380 nan 0.000 0.432 97 I N 2.275 122.851 120.570 0.011 0.000 2.208 97 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 97 I C 2.769 178.850 176.117 -0.060 0.000 1.097 97 I CA 1.681 63.004 61.300 0.038 0.000 1.363 97 I CB -0.379 37.666 38.000 0.075 0.000 1.051 97 I HN 0.193 nan 8.210 nan 0.000 0.413 98 K N 0.564 120.914 120.400 -0.083 0.000 2.044 98 K HA -0.107 4.212 4.320 -0.001 0.000 0.210 98 K C 1.235 177.752 176.600 -0.138 0.000 1.049 98 K CA 1.763 57.968 56.287 -0.137 0.000 0.927 98 K CB -1.570 30.883 32.500 -0.078 0.000 0.713 98 K HN 0.176 nan 8.250 nan 0.000 0.443 102 T N 0.911 115.311 114.554 -0.255 0.000 2.708 102 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 102 T C 1.691 176.205 174.700 -0.311 0.000 1.037 102 T CA 1.823 63.803 62.100 -0.200 0.000 1.146 102 T CB -0.269 68.566 68.868 -0.054 0.000 0.865 102 T HN 0.142 nan 8.240 nan 0.000 0.435 103 V N 1.577 121.374 119.914 -0.195 0.000 2.295 103 V HA -0.124 3.995 4.120 -0.001 0.000 0.246 103 V C 2.911 178.838 176.094 -0.279 0.000 1.049 103 V CA 2.002 64.169 62.300 -0.221 0.000 1.024 103 V CB -1.473 30.307 31.823 -0.071 0.000 0.648 103 V HN 0.619 nan 8.190 nan 0.000 0.447 104 G N -0.424 108.274 108.800 -0.170 0.000 2.440 104 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 104 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 104 G C 1.491 176.275 174.900 -0.193 0.000 1.154 104 G CA 0.751 45.787 45.100 -0.106 0.000 0.767 104 G HN 0.488 nan 8.290 nan 0.000 0.552 105 E N 0.709 120.758 120.200 -0.252 0.000 2.106 105 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 105 E C 2.795 179.173 176.600 -0.370 0.000 0.984 105 E CA 0.935 57.142 56.400 -0.322 0.000 0.806 105 E CB -0.878 28.709 29.700 -0.187 0.000 0.750 105 E HN 0.350 nan 8.360 nan 0.000 0.458 106 G N 1.567 110.046 108.800 -0.535 0.000 2.476 106 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.218 106 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.218 106 G C 1.778 176.513 174.900 -0.274 0.000 1.164 106 G CA 0.841 45.550 45.100 -0.652 0.000 0.768 106 G HN 0.207 nan 8.290 nan 0.000 0.560 107 I N 0.320 120.737 120.570 -0.255 0.000 2.179 107 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 107 I C 2.728 178.762 176.117 -0.137 0.000 1.088 107 I CA 1.437 62.650 61.300 -0.146 0.000 1.357 107 I CB -0.185 37.733 38.000 -0.136 0.000 1.051 107 I HN 0.140 nan 8.210 nan 0.000 0.409 108 K N 0.397 120.665 120.400 -0.220 0.000 2.063 108 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 108 K C 1.936 178.418 176.600 -0.197 0.000 1.048 108 K CA 1.829 57.966 56.287 -0.250 0.000 0.928 108 K CB -0.125 32.130 32.500 -0.409 0.000 0.713 108 K HN 0.482 nan 8.250 nan 0.000 0.442 109 H N -1.151 117.885 119.070 -0.056 0.000 2.525 109 H HA 0.125 4.681 4.556 -0.001 0.000 0.275 109 H C 1.382 176.702 175.328 -0.014 0.000 0.984 109 H CA 0.601 56.629 56.048 -0.033 0.000 1.264 109 H CB 0.457 30.194 29.762 -0.041 0.000 1.432 109 H HN 0.257 nan 8.280 nan 0.000 0.549 110 N N -0.153 118.594 118.700 0.078 0.000 2.445 110 N HA 0.054 4.794 4.740 -0.001 0.000 0.204 110 N C 0.105 175.641 175.510 0.042 0.000 1.098 110 N CA 0.788 53.879 53.050 0.069 0.000 0.859 110 N CB 1.340 39.877 38.487 0.084 0.000 1.249 110 N HN 0.276 nan 8.380 nan 0.000 0.462 111 C N 0.576 119.886 119.300 0.017 0.000 3.421 111 C HA 0.417 4.876 4.460 -0.001 0.000 0.194 111 C C -1.878 173.111 174.990 -0.000 0.000 1.418 111 C CA -1.400 57.628 59.018 0.017 0.000 1.226 111 C CB 0.619 28.371 27.740 0.019 0.000 1.875 111 C HN 0.045 nan 8.230 nan 0.000 0.561 112 P HA -0.096 nan 4.420 nan 0.000 0.225 112 P C 0.760 178.064 177.300 0.007 0.000 1.148 112 P CA 1.451 64.544 63.100 -0.011 0.000 0.779 112 P CB 0.129 31.826 31.700 -0.006 0.000 0.780 113 N N -0.310 118.406 118.700 0.028 0.000 2.322 113 N HA 0.134 4.874 4.740 -0.001 0.000 0.194 113 N C 0.754 176.304 175.510 0.067 0.000 1.126 113 N CA -0.023 53.059 53.050 0.053 0.000 0.845 113 N CB -0.137 38.389 38.487 0.065 0.000 0.976 113 N HN 0.120 nan 8.380 nan 0.000 0.475 114 A N 0.753 123.592 122.820 0.031 0.000 2.425 114 A HA 0.188 4.507 4.320 -0.001 0.000 0.242 114 A C -0.246 177.326 177.584 -0.019 0.000 1.077 114 A CA -0.269 51.776 52.037 0.013 0.000 0.781 114 A CB -0.070 18.917 19.000 -0.022 0.000 1.020 114 A HN 0.221 nan 8.150 nan 0.000 0.494 115 F N 2.828 122.582 119.950 -0.325 0.000 2.424 115 F HA 0.473 4.999 4.527 -0.000 0.000 0.356 115 F C -0.209 175.394 175.800 -0.329 0.000 1.110 115 F CA -0.432 57.258 58.000 -0.516 0.000 1.161 115 F CB 0.854 39.035 39.000 -1.364 0.000 1.115 115 F HN 0.224 nan 8.300 nan 0.000 0.507 116 V N 8.567 127.988 119.914 -0.821 0.000 2.347 116 V HA 0.324 4.443 4.120 -0.001 0.000 0.280 116 V C 0.073 175.742 176.094 -0.709 0.000 1.021 116 V CA -0.660 61.291 62.300 -0.582 0.000 0.847 116 V CB 1.118 32.743 31.823 -0.329 0.000 0.990 116 V HN 0.563 nan 8.190 nan 0.000 0.444 117 I N 4.806 125.074 120.570 -0.503 0.000 2.312 117 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 117 I C 0.093 176.094 176.117 -0.194 0.000 1.008 117 I CA -0.095 61.007 61.300 -0.331 0.000 1.226 117 I CB 1.245 39.127 38.000 -0.196 0.000 1.371 117 I HN 0.603 nan 8.210 nan 0.000 0.468 118 C N 7.452 126.651 119.300 -0.169 0.000 2.307 118 C HA 0.506 4.966 4.460 -0.001 0.000 0.340 118 C C 1.286 176.229 174.990 -0.078 0.000 1.275 118 C CA -0.264 58.679 59.018 -0.126 0.000 1.811 118 C CB -0.274 27.372 27.740 -0.156 0.000 2.372 118 C HN 0.865 nan 8.230 nan 0.000 0.531 119 I N 3.022 123.563 120.570 -0.048 0.000 4.312 119 I HA 0.040 4.210 4.170 -0.001 0.000 0.324 119 I C 1.171 177.285 176.117 -0.006 0.000 1.298 119 I CA 0.268 61.560 61.300 -0.013 0.000 1.231 119 I CB -0.170 37.833 38.000 0.004 0.000 1.152 119 I HN 0.631 nan 8.210 nan 0.000 0.421 120 T N 3.216 117.758 114.554 -0.019 0.000 2.923 120 T HA -0.042 4.307 4.350 -0.001 0.000 0.304 120 T C 0.300 174.994 174.700 -0.009 0.000 1.044 120 T CA 0.510 62.602 62.100 -0.012 0.000 1.141 120 T CB 0.111 68.967 68.868 -0.020 0.000 1.023 120 T HN 0.141 nan 8.240 nan 0.000 0.533 121 N N 3.079 121.783 118.700 0.005 0.000 2.466 121 N HA 0.366 5.106 4.740 -0.001 0.000 0.294 121 N C -2.513 172.999 175.510 0.004 0.000 1.129 121 N CA -1.614 51.444 53.050 0.013 0.000 0.931 121 N CB 1.337 39.843 38.487 0.031 0.000 1.193 121 N HN 0.342 nan 8.380 nan 0.000 0.500 122 P HA 0.089 nan 4.420 nan 0.000 0.282 122 P C 0.934 178.224 177.300 -0.017 0.000 1.274 122 P CA -0.475 62.629 63.100 0.006 0.000 0.770 122 P CB 0.889 32.593 31.700 0.007 0.000 0.867 123 L N 3.072 124.286 121.223 -0.016 0.000 2.131 123 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 123 L C 1.403 178.222 176.870 -0.084 0.000 1.092 123 L CA 1.839 56.647 54.840 -0.055 0.000 0.759 123 L CB -1.291 40.737 42.059 -0.050 0.000 0.903 123 L HN 0.272 nan 8.230 nan 0.000 0.435 124 D N -0.426 119.938 120.400 -0.061 0.000 2.133 124 D HA -0.180 4.460 4.640 -0.001 0.000 0.192 124 D C 1.213 177.474 176.300 -0.065 0.000 1.001 124 D CA 1.279 55.249 54.000 -0.051 0.000 0.844 124 D CB 0.044 40.828 40.800 -0.027 0.000 0.944 124 D HN 0.269 nan 8.370 nan 0.000 0.447 131 Q N 0.583 120.301 119.800 -0.137 0.000 2.050 131 Q HA -0.267 4.073 4.340 -0.001 0.000 0.202 131 Q C 1.938 177.868 176.000 -0.117 0.000 0.980 131 Q CA 2.455 58.211 55.803 -0.078 0.000 0.840 131 Q CB -0.042 28.721 28.738 0.042 0.000 0.898 131 Q HN 0.499 nan 8.270 nan 0.000 0.424 132 K N -0.679 119.583 120.400 -0.229 0.000 2.063 132 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 132 K C 1.455 177.786 176.600 -0.449 0.000 1.048 132 K CA 1.532 57.578 56.287 -0.401 0.000 0.928 132 K CB -0.043 32.072 32.500 -0.641 0.000 0.713 132 K HN 0.213 nan 8.250 nan 0.000 0.442 133 F N -0.273 119.630 119.950 -0.078 0.000 2.698 133 F HA 0.038 4.565 4.527 -0.001 0.000 0.295 133 F C 2.336 178.053 175.800 -0.138 0.000 1.124 133 F CA 0.528 58.467 58.000 -0.101 0.000 1.426 133 F CB 0.186 39.124 39.000 -0.104 0.000 1.120 133 F HN 0.066 nan 8.300 nan 0.000 0.583 134 S N -1.239 114.465 115.700 0.008 0.000 2.492 134 S HA 0.359 4.829 4.470 -0.001 0.000 0.218 134 S C 1.955 176.510 174.600 -0.075 0.000 1.016 134 S CA 0.496 58.656 58.200 -0.067 0.000 0.916 134 S CB 0.017 63.170 63.200 -0.079 0.000 0.791 134 S HN 0.460 nan 8.310 nan 0.000 0.513 135 G N 1.405 110.168 108.800 -0.062 0.000 2.184 135 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.264 135 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.264 135 G C 0.279 175.158 174.900 -0.034 0.000 0.975 135 G CA 0.310 45.379 45.100 -0.052 0.000 0.642 135 G HN 1.640 nan 8.290 nan 0.000 0.536 136 V N -0.787 119.107 119.914 -0.033 0.000 2.843 136 V HA 0.637 4.757 4.120 -0.001 0.000 0.305 136 V C -0.771 175.328 176.094 0.007 0.000 1.065 136 V CA -1.212 61.079 62.300 -0.015 0.000 1.116 136 V CB 0.858 32.664 31.823 -0.029 0.000 0.968 136 V HN 0.242 nan 8.190 nan 0.000 0.487 137 P HA 0.242 nan 4.420 nan 0.000 0.274 137 P C 0.017 177.342 177.300 0.042 0.000 1.256 137 P CA -0.170 62.945 63.100 0.026 0.000 0.795 137 P CB 0.712 32.431 31.700 0.031 0.000 1.038 138 D N 0.179 120.593 120.400 0.024 0.000 2.149 138 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 138 D C 1.440 177.772 176.300 0.054 0.000 0.990 138 D CA 1.380 55.386 54.000 0.009 0.000 0.839 138 D CB -0.573 40.196 40.800 -0.052 0.000 0.948 138 D HN 0.512 nan 8.370 nan 0.000 0.460 139 N N 0.207 118.953 118.700 0.076 0.000 2.461 139 N HA -0.091 4.648 4.740 -0.001 0.000 0.188 139 N C 0.576 176.220 175.510 0.224 0.000 1.134 139 N CA 0.386 53.513 53.050 0.129 0.000 0.878 139 N CB 0.240 38.790 38.487 0.106 0.000 0.972 139 N HN 0.002 nan 8.380 nan 0.000 0.456 140 K N 0.376 120.881 120.400 0.175 0.000 2.478 140 K HA 0.335 4.654 4.320 -0.001 0.000 0.205 140 K C -0.365 176.202 176.600 -0.054 0.000 1.033 140 K CA -0.237 56.172 56.287 0.204 0.000 1.091 140 K CB 1.062 33.646 32.500 0.141 0.000 0.844 140 K HN 0.262 nan 8.250 nan 0.000 0.507 141 I N -0.463 120.084 120.570 -0.039 0.000 2.656 141 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 141 I C -1.741 174.366 176.117 -0.017 0.000 1.144 141 I CA -0.989 60.220 61.300 -0.150 0.000 1.038 141 I CB 2.228 40.203 38.000 -0.042 0.000 1.244 141 I HN -0.234 nan 8.210 nan 0.000 0.420 142 V N 5.917 125.746 119.914 -0.141 0.000 3.147 142 V HA 0.898 5.018 4.120 -0.001 0.000 0.299 142 V C -0.436 175.608 176.094 -0.082 0.000 1.302 142 V CA 0.154 62.443 62.300 -0.018 0.000 1.015 142 V CB 2.100 33.942 31.823 0.032 0.000 1.086 142 V HN 0.893 nan 8.190 nan 0.000 0.437 146 G N 0.456 109.265 108.800 0.016 0.000 2.469 146 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.219 146 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.219 146 G C 1.452 176.404 174.900 0.086 0.000 1.150 146 G CA 2.056 47.191 45.100 0.058 0.000 0.763 146 G HN 0.773 nan 8.290 nan 0.000 0.561 147 V N 0.488 120.447 119.914 0.075 0.000 2.407 147 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 147 V C 2.658 178.788 176.094 0.060 0.000 1.055 147 V CA 1.627 63.963 62.300 0.061 0.000 1.049 147 V CB -0.336 31.521 31.823 0.058 0.000 0.662 147 V HN 0.370 nan 8.190 nan 0.000 0.455 148 L N 0.231 121.508 121.223 0.090 0.000 2.027 148 L HA -0.109 4.230 4.340 -0.001 0.000 0.206 148 L C 2.109 179.020 176.870 0.068 0.000 1.074 148 L CA 1.995 56.880 54.840 0.075 0.000 0.745 148 L CB -0.859 41.260 42.059 0.101 0.000 0.898 148 L HN 0.274 nan 8.230 nan 0.000 0.433 149 D N -0.910 119.570 120.400 0.133 0.000 2.144 149 D HA -0.187 4.452 4.640 -0.001 0.000 0.199 149 D C 2.382 178.759 176.300 0.128 0.000 0.984 149 D CA 1.549 55.627 54.000 0.130 0.000 0.834 149 D CB -0.163 40.750 40.800 0.189 0.000 0.955 149 D HN 0.529 nan 8.370 nan 0.000 0.465 150 S N 0.694 116.458 115.700 0.107 0.000 2.368 150 S HA -0.083 4.387 4.470 -0.001 0.000 0.224 150 S C 2.168 176.769 174.600 0.001 0.000 1.029 150 S CA 1.419 59.660 58.200 0.069 0.000 0.988 150 S CB -0.135 63.063 63.200 -0.004 0.000 0.838 150 S HN 0.187 nan 8.310 nan 0.000 0.462 151 A N 2.349 125.155 122.820 -0.024 0.000 1.902 151 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 151 A C 2.422 179.917 177.584 -0.147 0.000 1.181 151 A CA 1.368 53.361 52.037 -0.074 0.000 0.623 151 A CB -0.672 18.295 19.000 -0.055 0.000 0.818 151 A HN 0.630 nan 8.150 nan 0.000 0.443 152 R N -1.903 118.501 120.500 -0.161 0.000 2.073 152 R HA -0.104 4.236 4.340 -0.001 0.000 0.234 152 R C 2.038 178.027 176.300 -0.518 0.000 1.134 152 R CA 1.478 57.327 56.100 -0.419 0.000 0.952 152 R CB -0.640 29.511 30.300 -0.249 0.000 0.850 152 R HN 0.544 nan 8.270 nan 0.000 0.433 153 F N 2.208 122.004 119.950 -0.257 0.000 2.095 153 F HA -0.143 4.383 4.527 -0.001 0.000 0.298 153 F C 2.194 177.931 175.800 -0.105 0.000 1.104 153 F CA 1.441 59.400 58.000 -0.070 0.000 1.232 153 F CB -0.390 38.604 39.000 -0.010 0.000 0.987 153 F HN -0.132 nan 8.300 nan 0.000 0.475 154 R N -0.854 119.643 120.500 -0.006 0.000 2.096 154 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 154 R C 2.121 178.371 176.300 -0.083 0.000 1.127 154 R CA 1.956 57.990 56.100 -0.110 0.000 0.968 154 R CB -0.792 29.421 30.300 -0.145 0.000 0.861 154 R HN 0.222 nan 8.270 nan 0.000 0.440 155 T N 0.722 115.169 114.554 -0.179 0.000 2.746 155 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 155 T C 1.343 176.015 174.700 -0.046 0.000 1.039 155 T CA 1.326 63.313 62.100 -0.187 0.000 1.142 155 T CB -0.208 68.443 68.868 -0.362 0.000 0.866 155 T HN 0.064 nan 8.240 nan 0.000 0.444 156 F N 1.137 121.134 119.950 0.078 0.000 2.146 156 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 156 F C 2.142 177.990 175.800 0.079 0.000 1.096 156 F CA 0.081 58.127 58.000 0.077 0.000 1.275 156 F CB -1.234 37.819 39.000 0.088 0.000 1.008 156 F HN 0.088 nan 8.300 nan 0.000 0.480 157 L N -0.343 121.038 121.223 0.264 0.000 2.083 157 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 157 L C 2.685 179.601 176.870 0.077 0.000 1.083 157 L CA 1.171 56.102 54.840 0.151 0.000 0.752 157 L CB -0.966 41.136 42.059 0.072 0.000 0.899 157 L HN 0.146 nan 8.230 nan 0.000 0.433 158 A N -0.233 122.615 122.820 0.047 0.000 1.902 158 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 158 A C 1.951 179.557 177.584 0.036 0.000 1.181 158 A CA 1.922 53.971 52.037 0.020 0.000 0.623 158 A CB -0.479 18.518 19.000 -0.005 0.000 0.818 158 A HN 0.342 nan 8.150 nan 0.000 0.443 159 D N -0.670 119.767 120.400 0.061 0.000 2.097 159 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 159 D C 1.928 178.264 176.300 0.059 0.000 0.984 159 D CA 1.672 55.710 54.000 0.063 0.000 0.826 159 D CB -0.353 40.502 40.800 0.092 0.000 0.973 159 D HN 0.586 nan 8.370 nan 0.000 0.460 160 E N 0.569 120.815 120.200 0.078 0.000 2.077 160 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 160 E C 1.841 178.466 176.600 0.043 0.000 0.989 160 E CA 0.921 57.357 56.400 0.060 0.000 0.800 160 E CB -0.242 29.504 29.700 0.076 0.000 0.746 160 E HN 0.241 nan 8.360 nan 0.000 0.452 161 L N -0.076 121.172 121.223 0.041 0.000 2.607 161 L HA 0.232 4.571 4.340 -0.001 0.000 0.228 161 L C -0.179 176.703 176.870 0.019 0.000 1.123 161 L CA 0.035 54.891 54.840 0.027 0.000 0.890 161 L CB -0.444 41.629 42.059 0.024 0.000 1.103 161 L HN 0.104 nan 8.230 nan 0.000 0.468 162 N N -0.147 118.564 118.700 0.019 0.000 2.671 162 N HA -0.173 4.567 4.740 -0.001 0.000 0.261 162 N C -0.761 174.753 175.510 0.007 0.000 1.053 162 N CA 0.480 53.538 53.050 0.013 0.000 0.732 162 N CB -0.558 37.936 38.487 0.011 0.000 0.887 162 N HN 0.124 nan 8.380 nan 0.000 0.546 163 V N -0.469 119.447 119.914 0.004 0.000 3.147 163 V HA 0.643 4.762 4.120 -0.001 0.000 0.306 163 V C -0.212 175.877 176.094 -0.008 0.000 1.209 163 V CA -0.550 61.748 62.300 -0.003 0.000 1.023 163 V CB 2.233 34.054 31.823 -0.004 0.000 1.059 163 V HN 0.275 nan 8.190 nan 0.000 0.435 164 S N 2.146 117.839 115.700 -0.012 0.000 2.562 164 S HA 0.128 4.598 4.470 -0.001 0.000 0.281 164 S C 1.326 175.910 174.600 -0.026 0.000 1.333 164 S CA 0.174 58.364 58.200 -0.017 0.000 1.052 164 S CB 1.239 64.429 63.200 -0.016 0.000 0.884 164 S HN 1.785 nan 8.310 nan 0.000 0.506 165 V N 3.445 123.340 119.914 -0.032 0.000 2.688 165 V HA -0.164 3.956 4.120 -0.001 0.000 0.256 165 V C 1.993 178.057 176.094 -0.050 0.000 1.084 165 V CA 1.802 64.074 62.300 -0.046 0.000 1.103 165 V CB -1.223 30.571 31.823 -0.049 0.000 0.688 165 V HN 0.927 nan 8.190 nan 0.000 0.480 166 Q N -0.173 119.605 119.800 -0.037 0.000 2.291 166 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 166 Q C 1.980 177.961 176.000 -0.033 0.000 0.970 166 Q CA 1.414 57.197 55.803 -0.033 0.000 0.876 166 Q CB -0.078 28.647 28.738 -0.022 0.000 0.935 166 Q HN 0.629 nan 8.270 nan 0.000 0.455 167 Q N -0.598 119.183 119.800 -0.033 0.000 2.319 167 Q HA 0.103 4.442 4.340 -0.001 0.000 0.202 167 Q C -0.780 175.192 176.000 -0.046 0.000 0.896 167 Q CA 0.090 55.876 55.803 -0.029 0.000 0.942 167 Q CB 1.309 30.036 28.738 -0.019 0.000 1.083 167 Q HN -0.002 nan 8.270 nan 0.000 0.510 168 V N 1.631 121.503 119.914 -0.071 0.000 2.347 168 V HA 0.367 4.487 4.120 -0.001 0.000 0.280 168 V C -0.513 175.478 176.094 -0.171 0.000 1.021 168 V CA -0.710 61.524 62.300 -0.111 0.000 0.847 168 V CB 1.492 33.251 31.823 -0.107 0.000 0.990 168 V HN 0.086 nan 8.190 nan 0.000 0.444 169 Q N 3.227 122.896 119.800 -0.217 0.000 2.333 169 Q HA 0.764 5.104 4.340 -0.001 0.000 0.268 169 Q C -0.397 175.254 176.000 -0.583 0.000 1.007 169 Q CA -0.075 55.490 55.803 -0.396 0.000 0.810 169 Q CB 2.189 30.762 28.738 -0.275 0.000 1.264 169 Q HN 0.939 nan 8.270 nan 0.000 0.452 170 A N 2.967 125.355 122.820 -0.721 0.000 2.304 170 A HA 0.709 5.028 4.320 -0.001 0.000 0.314 170 A C -1.577 175.635 177.584 -0.621 0.000 1.187 170 A CA -0.470 51.150 52.037 -0.696 0.000 0.810 170 A CB 0.457 19.036 19.000 -0.702 0.000 1.183 170 A HN 0.650 nan 8.150 nan 0.000 0.487 171 Y N 1.528 121.784 120.300 -0.073 0.000 2.352 171 Y HA 0.554 5.103 4.550 -0.001 0.000 0.339 171 Y C 0.521 176.473 175.900 0.086 0.000 0.992 171 Y CA -0.621 57.489 58.100 0.016 0.000 1.100 171 Y CB 2.077 40.542 38.460 0.009 0.000 1.192 171 Y HN 0.729 nan 8.280 nan 0.000 0.458 175 G N -1.682 107.077 108.800 -0.068 0.000 2.630 175 G HA2 0.542 4.502 3.960 -0.001 0.000 0.223 175 G HA3 0.542 4.502 3.960 -0.001 0.000 0.223 175 G C -0.522 174.309 174.900 -0.115 0.000 1.434 175 G CA -0.429 44.593 45.100 -0.130 0.000 1.057 175 G HN 0.571 nan 8.290 nan 0.000 0.570 176 H N -0.872 118.204 119.070 0.010 0.000 2.495 176 H HA 0.510 5.065 4.556 -0.001 0.000 0.350 176 H C 1.208 176.539 175.328 0.005 0.000 1.202 176 H CA 0.274 56.328 56.048 0.010 0.000 1.322 176 H CB 0.841 30.610 29.762 0.011 0.000 1.544 176 H HN 1.031 nan 8.280 nan 0.000 0.565 177 G N 1.593 110.488 108.800 0.158 0.000 2.556 177 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.283 177 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.283 177 G C 0.720 175.647 174.900 0.045 0.000 1.177 177 G CA 0.592 45.735 45.100 0.071 0.000 0.978 177 G HN 0.604 nan 8.290 nan 0.000 0.554 178 D N 1.849 122.268 120.400 0.032 0.000 2.371 178 D HA 0.161 4.800 4.640 -0.001 0.000 0.221 178 D C 1.871 178.182 176.300 0.019 0.000 0.986 178 D CA 1.618 55.630 54.000 0.019 0.000 0.899 178 D CB -0.276 40.531 40.800 0.013 0.000 0.902 178 D HN 0.798 nan 8.370 nan 0.000 0.530 182 P HA 0.476 nan 4.420 nan 0.000 0.286 182 P C -0.653 176.749 177.300 0.169 0.000 1.269 182 P CA -0.222 62.984 63.100 0.178 0.000 0.787 182 P CB 1.251 33.051 31.700 0.166 0.000 0.920 183 L N 3.392 124.735 121.223 0.200 0.000 2.397 183 L HA 0.186 4.525 4.340 -0.001 0.000 0.263 183 L C 1.689 178.660 176.870 0.167 0.000 1.136 183 L CA -0.188 54.746 54.840 0.157 0.000 1.019 183 L CB 0.004 42.152 42.059 0.149 0.000 1.352 183 L HN 0.424 nan 8.230 nan 0.000 0.420 184 T N -2.844 111.798 114.554 0.148 0.000 3.023 184 T HA 0.027 4.376 4.350 -0.001 0.000 0.266 184 T C 1.153 175.913 174.700 0.100 0.000 1.093 184 T CA 0.755 62.942 62.100 0.146 0.000 1.129 184 T CB -0.069 68.886 68.868 0.145 0.000 0.899 184 T HN 0.442 nan 8.240 nan 0.000 0.491 188 N N -0.985 117.718 118.700 0.005 0.000 2.710 188 N HA 0.666 5.406 4.740 -0.001 0.000 0.257 188 N C -2.013 173.477 175.510 -0.032 0.000 1.327 188 N CA -0.941 52.111 53.050 0.005 0.000 0.861 188 N CB 1.178 39.694 38.487 0.047 0.000 1.532 188 N HN 0.333 nan 8.380 nan 0.000 0.499 189 V N 0.889 120.792 119.914 -0.019 0.000 2.378 189 V HA 0.730 4.849 4.120 -0.001 0.000 0.288 189 V C 0.605 176.695 176.094 -0.007 0.000 1.016 189 V CA -0.165 62.122 62.300 -0.022 0.000 0.840 189 V CB 0.331 32.143 31.823 -0.018 0.000 0.994 189 V HN 1.248 nan 8.190 nan 0.000 0.431 190 A N 4.269 127.084 122.820 -0.007 0.000 2.704 190 A HA 0.002 4.321 4.320 -0.001 0.000 0.299 190 A C 1.785 179.373 177.584 0.007 0.000 1.507 190 A CA 1.432 53.469 52.037 -0.000 0.000 0.776 190 A CB -1.512 17.488 19.000 -0.002 0.000 1.027 190 A HN 2.589 nan 8.150 nan 0.000 0.475 191 G N -3.714 105.094 108.800 0.013 0.000 2.199 191 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.254 191 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.254 191 G C 0.357 175.268 174.900 0.018 0.000 0.982 191 G CA 0.397 45.508 45.100 0.019 0.000 0.632 191 G HN 1.845 nan 8.290 nan 0.000 0.529 192 V N 2.531 122.453 119.914 0.014 0.000 2.385 192 V HA 0.584 4.703 4.120 -0.001 0.000 0.269 192 V C 1.168 177.273 176.094 0.017 0.000 1.043 192 V CA -0.021 62.287 62.300 0.014 0.000 0.906 192 V CB 1.263 33.093 31.823 0.011 0.000 0.995 192 V HN 0.973 nan 8.190 nan 0.000 0.467 193 S N 5.720 121.433 115.700 0.022 0.000 2.568 193 S HA 0.227 4.696 4.470 -0.001 0.000 0.282 193 S C 1.184 175.801 174.600 0.028 0.000 1.338 193 S CA -0.408 57.809 58.200 0.029 0.000 1.045 193 S CB 0.481 63.701 63.200 0.032 0.000 0.873 193 S HN 0.548 nan 8.310 nan 0.000 0.516 194 L N 1.969 123.211 121.223 0.031 0.000 2.081 194 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 194 L C 2.781 179.680 176.870 0.048 0.000 1.080 194 L CA 1.921 56.785 54.840 0.040 0.000 0.754 194 L CB -0.796 41.297 42.059 0.058 0.000 0.893 194 L HN 0.787 nan 8.230 nan 0.000 0.433 195 E N -0.354 119.875 120.200 0.049 0.000 2.106 195 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 195 E C 2.157 178.776 176.600 0.032 0.000 0.984 195 E CA 1.049 57.474 56.400 0.043 0.000 0.806 195 E CB -0.017 29.708 29.700 0.042 0.000 0.750 195 E HN 0.345 nan 8.360 nan 0.000 0.458 196 Q N 1.005 120.822 119.800 0.028 0.000 2.084 196 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 196 Q C 1.971 177.984 176.000 0.022 0.000 0.978 196 Q CA 1.268 57.085 55.803 0.022 0.000 0.844 196 Q CB -0.164 28.585 28.738 0.019 0.000 0.898 196 Q HN 0.280 nan 8.270 nan 0.000 0.426 197 L N -0.814 120.424 121.223 0.024 0.000 2.042 197 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 197 L C 2.281 179.165 176.870 0.024 0.000 1.076 197 L CA 0.983 55.837 54.840 0.023 0.000 0.749 197 L CB -0.624 41.450 42.059 0.025 0.000 0.893 197 L HN 0.130 nan 8.230 nan 0.000 0.432 198 V N -0.127 119.805 119.914 0.029 0.000 2.233 198 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 198 V C 2.544 178.651 176.094 0.021 0.000 1.050 198 V CA 1.748 64.064 62.300 0.027 0.000 1.010 198 V CB -0.619 31.223 31.823 0.031 0.000 0.637 198 V HN 0.424 nan 8.190 nan 0.000 0.444 199 K N 0.089 120.502 120.400 0.021 0.000 2.160 199 K HA -0.232 4.087 4.320 -0.001 0.000 0.206 199 K C 1.876 178.485 176.600 0.015 0.000 1.047 199 K CA 1.694 57.992 56.287 0.017 0.000 0.930 199 K CB -0.313 32.197 32.500 0.017 0.000 0.720 199 K HN 0.604 nan 8.250 nan 0.000 0.450 200 E N -0.568 119.641 120.200 0.015 0.000 2.481 200 E HA 0.016 4.365 4.350 -0.001 0.000 0.195 200 E C 0.801 177.409 176.600 0.013 0.000 1.047 200 E CA 0.287 56.695 56.400 0.013 0.000 0.867 200 E CB 0.214 29.922 29.700 0.013 0.000 0.858 200 E HN 0.479 nan 8.360 nan 0.000 0.513 201 G N 1.799 110.608 108.800 0.014 0.000 2.143 201 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.248 201 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.248 201 G C 0.808 175.716 174.900 0.014 0.000 0.991 201 G CA 0.694 45.802 45.100 0.013 0.000 0.689 201 G HN 0.250 nan 8.290 nan 0.000 0.522 202 K N -1.345 119.065 120.400 0.016 0.000 2.361 202 K HA 0.381 4.700 4.320 -0.001 0.000 0.196 202 K C 0.423 177.035 176.600 0.020 0.000 1.039 202 K CA 0.522 56.818 56.287 0.016 0.000 1.001 202 K CB 0.442 32.951 32.500 0.015 0.000 0.795 202 K HN 0.373 nan 8.250 nan 0.000 0.495 203 L N 0.514 121.751 121.223 0.023 0.000 2.516 203 L HA 0.179 4.518 4.340 -0.001 0.000 0.267 203 L C -1.271 175.615 176.870 0.027 0.000 0.957 203 L CA -0.464 54.393 54.840 0.028 0.000 0.860 203 L CB 1.954 44.036 42.059 0.038 0.000 1.265 203 L HN -0.400 nan 8.230 nan 0.000 0.403 204 K N 2.205 122.620 120.400 0.023 0.000 2.401 204 K HA 0.094 4.413 4.320 -0.001 0.000 0.278 204 K C 0.831 177.445 176.600 0.023 0.000 1.018 204 K CA 0.195 56.494 56.287 0.019 0.000 0.981 204 K CB 1.408 33.916 32.500 0.013 0.000 0.933 204 K HN 0.810 nan 8.250 nan 0.000 0.477 205 Q N 1.771 121.584 119.800 0.021 0.000 2.170 205 Q HA -0.217 4.123 4.340 -0.001 0.000 0.203 205 Q C 2.011 178.022 176.000 0.018 0.000 0.976 205 Q CA 2.086 57.903 55.803 0.024 0.000 0.858 205 Q CB -0.116 28.634 28.738 0.020 0.000 0.907 205 Q HN 0.726 nan 8.270 nan 0.000 0.433 206 E N -0.133 120.074 120.200 0.011 0.000 2.077 206 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 206 E C 1.726 178.326 176.600 -0.000 0.000 0.989 206 E CA 0.978 57.380 56.400 0.002 0.000 0.800 206 E CB 0.006 29.705 29.700 -0.002 0.000 0.746 206 E HN 0.242 nan 8.360 nan 0.000 0.452 207 R N 0.573 121.077 120.500 0.007 0.000 2.081 207 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 207 R C 2.482 178.794 176.300 0.021 0.000 1.131 207 R CA 0.736 56.840 56.100 0.008 0.000 0.960 207 R CB -1.247 29.064 30.300 0.018 0.000 0.856 207 R HN 0.278 nan 8.270 nan 0.000 0.436 208 L N 1.535 122.782 121.223 0.041 0.000 2.046 208 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 208 L C 1.332 178.224 176.870 0.037 0.000 1.077 208 L CA 1.938 56.820 54.840 0.069 0.000 0.747 208 L CB -0.565 41.542 42.059 0.081 0.000 0.896 208 L HN 0.022 nan 8.230 nan 0.000 0.432 209 D N -0.128 120.280 120.400 0.014 0.000 2.117 209 D HA -0.122 4.518 4.640 -0.001 0.000 0.197 209 D C 2.194 178.470 176.300 -0.041 0.000 0.987 209 D CA 1.499 55.493 54.000 -0.010 0.000 0.829 209 D CB -0.182 40.614 40.800 -0.007 0.000 0.961 209 D HN 0.494 nan 8.370 nan 0.000 0.460 210 A N 0.467 123.261 122.820 -0.044 0.000 1.930 210 A HA -0.087 4.233 4.320 -0.001 0.000 0.217 210 A C 2.346 179.856 177.584 -0.125 0.000 1.175 210 A CA 0.689 52.678 52.037 -0.079 0.000 0.627 210 A CB -0.581 18.374 19.000 -0.075 0.000 0.815 210 A HN 0.176 nan 8.150 nan 0.000 0.443 211 I N -0.680 119.834 120.570 -0.093 0.000 2.252 211 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 211 I C 2.360 178.359 176.117 -0.197 0.000 1.102 211 I CA 0.917 62.154 61.300 -0.106 0.000 1.385 211 I CB -0.236 37.811 38.000 0.080 0.000 1.064 211 I HN 0.149 nan 8.210 nan 0.000 0.414 212 V N -0.028 119.750 119.914 -0.226 0.000 2.255 212 V HA -0.341 3.778 4.120 -0.001 0.000 0.247 212 V C 2.618 178.583 176.094 -0.214 0.000 1.051 212 V CA 2.363 64.462 62.300 -0.336 0.000 1.018 212 V CB -0.646 31.071 31.823 -0.177 0.000 0.641 212 V HN 0.484 nan 8.190 nan 0.000 0.445 213 S N -0.467 115.149 115.700 -0.140 0.000 2.370 213 S HA -0.276 4.193 4.470 -0.001 0.000 0.226 213 S C 2.231 176.761 174.600 -0.117 0.000 1.033 213 S CA 2.033 60.169 58.200 -0.105 0.000 1.011 213 S CB -0.398 62.752 63.200 -0.084 0.000 0.852 213 S HN 0.556 nan 8.310 nan 0.000 0.457 214 R N -0.234 120.163 120.500 -0.172 0.000 2.115 214 R HA -0.056 4.284 4.340 -0.001 0.000 0.230 214 R C 2.003 178.273 176.300 -0.050 0.000 1.111 214 R CA 1.769 57.739 56.100 -0.217 0.000 0.976 214 R CB -0.614 29.378 30.300 -0.514 0.000 0.870 214 R HN 0.431 nan 8.270 nan 0.000 0.445 215 T N 0.490 115.047 114.554 0.005 0.000 2.777 215 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 215 T C 1.713 176.422 174.700 0.015 0.000 1.040 215 T CA 1.123 63.278 62.100 0.092 0.000 1.141 215 T CB -0.124 68.663 68.868 -0.135 0.000 0.868 215 T HN 0.348 nan 8.240 nan 0.000 0.444 216 R N 1.076 121.554 120.500 -0.036 0.000 2.103 216 R HA -0.025 4.314 4.340 -0.001 0.000 0.242 216 R C 2.276 178.572 176.300 -0.008 0.000 1.142 216 R CA 1.468 57.560 56.100 -0.012 0.000 0.960 216 R CB -0.314 29.972 30.300 -0.024 0.000 0.858 216 R HN 0.177 nan 8.270 nan 0.000 0.439 217 S N -0.395 115.295 115.700 -0.018 0.000 2.577 217 S HA 0.094 4.563 4.470 -0.001 0.000 0.219 217 S C 1.424 176.018 174.600 -0.010 0.000 0.962 217 S CA 0.170 58.358 58.200 -0.020 0.000 0.921 217 S CB 0.897 64.079 63.200 -0.032 0.000 0.789 217 S HN 0.549 nan 8.310 nan 0.000 0.497 218 G N 1.836 110.645 108.800 0.016 0.000 2.440 218 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 218 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 218 G C 1.413 176.318 174.900 0.009 0.000 1.154 218 G CA 0.878 46.014 45.100 0.061 0.000 0.767 218 G HN 0.543 nan 8.290 nan 0.000 0.552 219 G N 0.888 109.654 108.800 -0.056 0.000 2.459 219 G HA2 0.025 3.984 3.960 -0.001 0.000 0.217 219 G HA3 0.025 3.984 3.960 -0.001 0.000 0.217 219 G C 1.823 176.706 174.900 -0.029 0.000 1.183 219 G CA 1.387 46.447 45.100 -0.067 0.000 0.776 219 G HN 0.589 nan 8.290 nan 0.000 0.552 220 G N 0.397 109.181 108.800 -0.028 0.000 2.442 220 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.219 220 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.219 220 G C 1.544 176.441 174.900 -0.005 0.000 1.141 220 G CA 1.257 46.349 45.100 -0.014 0.000 0.763 220 G HN 0.564 nan 8.290 nan 0.000 0.554 221 E N 0.056 120.255 120.200 -0.002 0.000 2.085 221 E HA -0.120 4.230 4.350 -0.001 0.000 0.194 221 E C 2.402 179.010 176.600 0.012 0.000 0.994 221 E CA 0.879 57.281 56.400 0.004 0.000 0.801 221 E CB -0.197 29.509 29.700 0.010 0.000 0.743 221 E HN 0.539 nan 8.360 nan 0.000 0.453 222 I N 0.234 120.814 120.570 0.017 0.000 2.406 222 I HA -0.191 3.978 4.170 -0.001 0.000 0.249 222 I C 2.368 178.496 176.117 0.019 0.000 1.122 222 I CA 0.274 61.586 61.300 0.019 0.000 1.431 222 I CB -0.024 37.986 38.000 0.016 0.000 1.087 222 I HN 0.042 nan 8.210 nan 0.000 0.424 223 V N 1.337 121.260 119.914 0.015 0.000 2.252 223 V HA -0.367 3.753 4.120 -0.001 0.000 0.249 223 V C 2.767 178.870 176.094 0.016 0.000 1.056 223 V CA 2.281 64.592 62.300 0.018 0.000 1.022 223 V CB -1.024 30.806 31.823 0.011 0.000 0.641 223 V HN 0.521 nan 8.190 nan 0.000 0.445 224 A N -0.768 122.058 122.820 0.010 0.000 1.978 224 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 224 A C 2.201 179.791 177.584 0.011 0.000 1.170 224 A CA 1.824 53.866 52.037 0.007 0.000 0.636 224 A CB -0.477 18.524 19.000 0.002 0.000 0.810 224 A HN 0.534 nan 8.150 nan 0.000 0.448 225 L N -1.036 120.195 121.223 0.013 0.000 2.095 225 L HA -0.059 4.280 4.340 -0.001 0.000 0.204 225 L C 2.443 179.326 176.870 0.022 0.000 1.080 225 L CA 0.706 55.555 54.840 0.016 0.000 0.759 225 L CB -0.382 41.688 42.059 0.017 0.000 0.914 225 L HN 0.350 nan 8.230 nan 0.000 0.439 226 L N -0.902 120.338 121.223 0.029 0.000 2.156 226 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 226 L C 1.628 178.520 176.870 0.036 0.000 1.095 226 L CA 0.503 55.367 54.840 0.041 0.000 0.770 226 L CB -0.078 42.014 42.059 0.056 0.000 0.914 226 L HN 0.241 nan 8.230 nan 0.000 0.439 227 K N -1.812 118.604 120.400 0.027 0.000 3.695 227 K HA -0.155 4.164 4.320 -0.001 0.000 0.416 227 K C 0.367 176.981 176.600 0.023 0.000 0.459 227 K CA 1.857 58.157 56.287 0.022 0.000 1.825 227 K CB -1.706 30.806 32.500 0.021 0.000 0.891 227 K HN 0.288 nan 8.250 nan 0.000 0.469 228 T N 0.800 115.372 114.554 0.031 0.000 2.840 228 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 228 T C 0.181 174.906 174.700 0.042 0.000 0.991 228 T CA 0.198 62.316 62.100 0.029 0.000 0.964 228 T CB 1.825 70.709 68.868 0.027 0.000 0.954 228 T HN 0.783 nan 8.240 nan 0.000 0.438 229 G N 2.945 111.765 108.800 0.034 0.000 2.725 229 G HA2 0.045 4.004 3.960 -0.001 0.000 0.220 229 G HA3 0.045 4.004 3.960 -0.001 0.000 0.220 229 G C -0.187 174.750 174.900 0.061 0.000 1.357 229 G CA -0.298 44.828 45.100 0.043 0.000 0.866 229 G HN 1.454 nan 8.290 nan 0.000 0.548 230 S N -0.928 114.822 115.700 0.084 0.000 2.745 230 S HA 0.944 5.413 4.470 -0.001 0.000 0.306 230 S C 0.522 175.201 174.600 0.131 0.000 1.137 230 S CA 0.537 58.785 58.200 0.079 0.000 0.900 230 S CB 1.398 64.626 63.200 0.046 0.000 1.176 230 S HN 2.586 nan 8.310 nan 0.000 0.520 231 A N 0.515 123.374 122.820 0.065 0.000 2.587 231 A HA 0.403 4.722 4.320 -0.001 0.000 0.233 231 A C 0.209 177.853 177.584 0.101 0.000 1.049 231 A CA 0.676 52.727 52.037 0.023 0.000 0.754 231 A CB -0.879 18.119 19.000 -0.002 0.000 0.977 231 A HN 1.683 nan 8.150 nan 0.000 0.509 232 Y N -1.263 119.003 120.300 -0.057 0.000 2.450 232 Y HA 0.247 4.796 4.550 -0.001 0.000 0.279 232 Y C 1.300 177.127 175.900 -0.121 0.000 1.106 232 Y CA -0.119 57.905 58.100 -0.126 0.000 1.143 232 Y CB -0.286 38.045 38.460 -0.214 0.000 1.328 232 Y HN 0.447 nan 8.280 nan 0.000 0.553 233 Y N 1.871 122.051 120.300 -0.199 0.000 2.133 233 Y HA -0.025 4.524 4.550 -0.001 0.000 0.287 233 Y C 2.823 178.707 175.900 -0.027 0.000 1.134 233 Y CA 2.159 60.209 58.100 -0.084 0.000 1.133 233 Y CB -0.752 37.600 38.460 -0.179 0.000 0.987 233 Y HN 0.309 nan 8.280 nan 0.000 0.502 234 A N -0.135 122.748 122.820 0.105 0.000 1.897 234 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 234 A C -0.164 177.453 177.584 0.055 0.000 1.181 234 A CA 1.243 53.313 52.037 0.055 0.000 0.620 234 A CB -1.768 17.238 19.000 0.011 0.000 0.821 234 A HN 0.273 nan 8.150 nan 0.000 0.443 235 P HA -0.151 nan 4.420 nan 0.000 0.215 235 P C 1.777 179.119 177.300 0.069 0.000 1.153 235 P CA 2.048 65.186 63.100 0.063 0.000 0.853 235 P CB -0.096 31.643 31.700 0.066 0.000 0.788 236 A N -0.012 122.857 122.820 0.083 0.000 1.902 236 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 236 A C 2.338 179.969 177.584 0.078 0.000 1.181 236 A CA 2.133 54.220 52.037 0.083 0.000 0.623 236 A CB -1.646 17.416 19.000 0.104 0.000 0.818 236 A HN 0.183 nan 8.150 nan 0.000 0.443 237 A N -0.118 122.751 122.820 0.082 0.000 1.940 237 A HA 0.096 4.415 4.320 -0.001 0.000 0.219 237 A C 2.490 180.104 177.584 0.051 0.000 1.176 237 A CA 2.271 54.346 52.037 0.062 0.000 0.631 237 A CB -0.982 18.049 19.000 0.052 0.000 0.814 237 A HN 1.063 nan 8.150 nan 0.000 0.446 238 A N -0.567 122.285 122.820 0.053 0.000 1.873 238 A HA 0.158 4.478 4.320 -0.001 0.000 0.215 238 A C 2.446 180.067 177.584 0.062 0.000 1.186 238 A CA 1.885 53.954 52.037 0.054 0.000 0.616 238 A CB -1.422 17.612 19.000 0.057 0.000 0.823 238 A HN 0.736 nan 8.150 nan 0.000 0.442 239 G N 0.013 108.851 108.800 0.062 0.000 2.446 239 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 239 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 239 G C 1.402 176.347 174.900 0.074 0.000 1.168 239 G CA 1.156 46.294 45.100 0.062 0.000 0.771 239 G HN 0.356 nan 8.290 nan 0.000 0.551 240 I N 0.978 121.588 120.570 0.066 0.000 2.315 240 I HA -0.045 4.124 4.170 -0.001 0.000 0.248 240 I C 1.850 178.009 176.117 0.070 0.000 1.117 240 I CA 0.405 61.745 61.300 0.066 0.000 1.404 240 I CB -1.094 36.938 38.000 0.052 0.000 1.071 240 I HN 0.343 nan 8.210 nan 0.000 0.419 244 E N 0.561 120.833 120.200 0.119 0.000 2.106 244 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 244 E C 1.926 178.557 176.600 0.051 0.000 0.984 244 E CA 1.455 57.898 56.400 0.072 0.000 0.806 244 E CB -0.016 29.711 29.700 0.045 0.000 0.750 244 E HN 0.535 nan 8.360 nan 0.000 0.458 245 S N -0.657 115.080 115.700 0.062 0.000 2.399 245 S HA -0.159 4.311 4.470 -0.001 0.000 0.231 245 S C 1.569 176.159 174.600 -0.018 0.000 1.022 245 S CA 0.977 59.192 58.200 0.025 0.000 0.983 245 S CB -0.389 62.838 63.200 0.044 0.000 0.803 245 S HN 0.457 nan 8.310 nan 0.000 0.480 246 F N 1.698 121.547 119.950 -0.168 0.000 2.098 246 F HA 0.106 4.633 4.527 -0.000 0.000 0.294 246 F C 1.776 177.463 175.800 -0.188 0.000 1.107 246 F CA 1.397 59.205 58.000 -0.321 0.000 1.234 246 F CB -0.397 38.225 39.000 -0.630 0.000 1.002 246 F HN 0.157 nan 8.300 nan 0.000 0.472 247 L N 0.090 121.303 121.223 -0.016 0.000 2.093 247 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 247 L C 1.813 178.590 176.870 -0.156 0.000 1.085 247 L CA 1.445 56.238 54.840 -0.078 0.000 0.755 247 L CB -0.458 41.636 42.059 0.058 0.000 0.904 247 L HN 0.066 nan 8.230 nan 0.000 0.435 248 K N -0.733 119.600 120.400 -0.112 0.000 2.387 248 K HA 0.015 4.335 4.320 -0.001 0.000 0.198 248 K C -0.114 176.411 176.600 -0.124 0.000 1.022 248 K CA 0.011 56.240 56.287 -0.097 0.000 1.128 248 K CB 0.259 32.730 32.500 -0.049 0.000 0.853 248 K HN 0.001 nan 8.250 nan 0.000 0.523 249 D N 1.554 121.838 120.400 -0.194 0.000 2.689 249 D HA -0.179 4.460 4.640 -0.001 0.000 0.237 249 D C 0.249 176.485 176.300 -0.108 0.000 1.148 249 D CA 0.841 54.728 54.000 -0.189 0.000 0.656 249 D CB -0.658 40.033 40.800 -0.182 0.000 1.050 249 D HN 0.224 nan 8.370 nan 0.000 0.426 250 K N 0.353 120.706 120.400 -0.078 0.000 2.228 250 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 250 K C 0.901 177.484 176.600 -0.029 0.000 1.051 250 K CA 0.839 57.101 56.287 -0.041 0.000 0.960 250 K CB 0.095 32.583 32.500 -0.021 0.000 0.743 250 K HN 0.368 nan 8.250 nan 0.000 0.458 254 L N 7.022 128.310 121.223 0.108 0.000 2.445 254 L HA 0.556 4.895 4.340 -0.001 0.000 0.262 254 L C -2.619 174.316 176.870 0.109 0.000 0.974 254 L CA -1.685 53.221 54.840 0.111 0.000 0.822 254 L CB 3.136 45.252 42.059 0.094 0.000 1.339 254 L HN 0.236 nan 8.230 nan 0.000 0.409 255 P HA 0.167 nan 4.420 nan 0.000 0.275 255 P C -1.046 176.295 177.300 0.068 0.000 1.276 255 P CA -0.127 63.026 63.100 0.088 0.000 0.782 255 P CB 0.513 32.271 31.700 0.097 0.000 0.851 256 C N 2.724 122.062 119.300 0.064 0.000 3.171 256 C HA 0.712 5.172 4.460 -0.001 0.000 0.308 256 C C 0.416 175.440 174.990 0.057 0.000 1.334 256 C CA -0.748 58.307 59.018 0.062 0.000 1.473 256 C CB 1.898 29.692 27.740 0.092 0.000 1.866 256 C HN 0.575 nan 8.230 nan 0.000 0.465 257 A N 1.241 124.095 122.820 0.056 0.000 2.376 257 A HA 0.665 4.985 4.320 -0.001 0.000 0.298 257 A C 0.073 177.785 177.584 0.213 0.000 1.271 257 A CA 0.242 52.338 52.037 0.098 0.000 0.926 257 A CB -0.348 18.679 19.000 0.045 0.000 1.141 257 A HN 1.470 nan 8.150 nan 0.000 0.539 258 A N 2.966 125.909 122.820 0.204 0.000 2.435 258 A HA 0.653 4.972 4.320 -0.001 0.000 0.304 258 A C -0.089 177.451 177.584 -0.074 0.000 1.064 258 A CA -0.798 51.334 52.037 0.157 0.000 0.727 258 A CB 0.893 19.947 19.000 0.090 0.000 1.284 258 A HN 0.765 nan 8.150 nan 0.000 0.415 259 K N 1.637 121.742 120.400 -0.491 0.000 2.402 259 K HA 0.375 4.695 4.320 -0.001 0.000 0.285 259 K C -0.860 175.560 176.600 -0.301 0.000 1.054 259 K CA 0.067 55.877 56.287 -0.795 0.000 1.001 259 K CB 0.146 31.998 32.500 -1.080 0.000 0.946 259 K HN 0.436 nan 8.250 nan 0.000 0.473 260 V N 3.570 123.368 119.914 -0.195 0.000 2.472 260 V HA 0.302 4.421 4.120 -0.001 0.000 0.290 260 V C 0.530 176.583 176.094 -0.068 0.000 1.037 260 V CA -0.658 61.606 62.300 -0.060 0.000 0.908 260 V CB 1.160 33.003 31.823 0.032 0.000 0.985 260 V HN 0.840 nan 8.190 nan 0.000 0.454 261 K N 2.693 123.066 120.400 -0.046 0.000 2.202 261 K HA 0.780 5.100 4.320 -0.001 0.000 0.264 261 K C 0.479 177.064 176.600 -0.026 0.000 1.010 261 K CA 0.080 56.339 56.287 -0.046 0.000 0.940 261 K CB 0.462 32.936 32.500 -0.043 0.000 0.983 261 K HN 1.370 nan 8.250 nan 0.000 0.475 262 A N 0.545 123.349 122.820 -0.027 0.000 2.531 262 A HA 0.562 4.881 4.320 -0.001 0.000 0.236 262 A C 1.181 178.754 177.584 -0.018 0.000 1.062 262 A CA 1.020 53.047 52.037 -0.015 0.000 0.760 262 A CB -0.961 18.029 19.000 -0.017 0.000 0.995 262 A HN 2.583 nan 8.150 nan 0.000 0.501 266 G N 0.692 109.530 108.800 0.064 0.000 2.233 266 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.270 266 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.270 266 G C -0.081 174.845 174.900 0.044 0.000 1.011 266 G CA 0.301 45.426 45.100 0.042 0.000 0.762 266 G HN 0.220 nan 8.290 nan 0.000 0.511 267 L N 0.491 121.746 121.223 0.053 0.000 2.426 267 L HA 0.371 4.710 4.340 -0.001 0.000 0.271 267 L C 1.253 178.133 176.870 0.017 0.000 1.169 267 L CA 0.221 55.085 54.840 0.040 0.000 0.836 267 L CB 0.989 43.077 42.059 0.047 0.000 1.112 267 L HN 0.102 nan 8.230 nan 0.000 0.465 268 D N 1.153 121.561 120.400 0.013 0.000 2.305 268 D HA 0.013 4.652 4.640 -0.001 0.000 0.206 268 D C 0.230 176.529 176.300 -0.001 0.000 0.974 268 D CA 0.588 54.591 54.000 0.005 0.000 0.871 268 D CB 0.463 41.266 40.800 0.005 0.000 0.947 268 D HN 0.725 nan 8.370 nan 0.000 0.516 269 E N -0.171 120.028 120.200 -0.002 0.000 2.430 269 E HA 0.308 4.658 4.350 -0.001 0.000 0.279 269 E C -1.500 175.089 176.600 -0.017 0.000 1.003 269 E CA -0.908 55.486 56.400 -0.009 0.000 0.801 269 E CB 1.028 30.725 29.700 -0.006 0.000 1.313 269 E HN -0.369 nan 8.360 nan 0.000 0.459 270 D N 1.012 121.392 120.400 -0.033 0.000 2.458 270 D HA 0.314 4.953 4.640 -0.001 0.000 0.243 270 D C -0.541 175.723 176.300 -0.060 0.000 1.146 270 D CA 0.525 54.488 54.000 -0.063 0.000 0.877 270 D CB 0.518 41.265 40.800 -0.087 0.000 1.176 270 D HN 0.300 nan 8.370 nan 0.000 0.461 271 L N 1.749 122.923 121.223 -0.082 0.000 2.466 271 L HA 0.358 4.697 4.340 -0.001 0.000 0.258 271 L C -0.724 176.087 176.870 -0.098 0.000 0.973 271 L CA -1.000 53.820 54.840 -0.034 0.000 0.826 271 L CB 1.657 43.726 42.059 0.015 0.000 1.372 271 L HN 0.225 nan 8.230 nan 0.000 0.409 272 F N 2.247 122.186 119.950 -0.018 0.000 2.472 272 F HA 0.405 4.932 4.527 -0.001 0.000 0.364 272 F C 0.224 176.007 175.800 -0.028 0.000 1.090 272 F CA 0.021 58.007 58.000 -0.022 0.000 1.188 272 F CB 1.044 40.024 39.000 -0.034 0.000 1.105 272 F HN -0.041 nan 8.300 nan 0.000 0.536 273 V N 2.035 122.019 119.914 0.116 0.000 2.888 273 V HA 0.508 4.627 4.120 -0.001 0.000 0.309 273 V C 0.121 176.222 176.094 0.012 0.000 1.114 273 V CA -1.354 60.967 62.300 0.035 0.000 0.940 273 V CB 1.899 33.708 31.823 -0.022 0.000 1.021 273 V HN 0.837 nan 8.190 nan 0.000 0.426 274 G N 2.335 111.119 108.800 -0.026 0.000 2.367 274 G HA2 0.512 4.471 3.960 -0.001 0.000 0.282 274 G HA3 0.512 4.471 3.960 -0.001 0.000 0.282 274 G C -0.318 174.537 174.900 -0.074 0.000 1.140 274 G CA 0.333 45.410 45.100 -0.037 0.000 1.088 274 G HN 1.195 nan 8.290 nan 0.000 0.431 275 V N 0.493 120.384 119.914 -0.039 0.000 3.114 275 V HA 0.729 4.849 4.120 -0.001 0.000 0.308 275 V C -2.837 173.278 176.094 0.036 0.000 1.168 275 V CA -3.094 59.169 62.300 -0.062 0.000 1.015 275 V CB 2.217 34.012 31.823 -0.046 0.000 1.050 275 V HN 0.378 nan 8.190 nan 0.000 0.433 276 P HA 0.318 nan 4.420 nan 0.000 0.263 276 P C -0.424 176.938 177.300 0.103 0.000 1.195 276 P CA 0.683 63.842 63.100 0.099 0.000 0.762 276 P CB 0.283 32.044 31.700 0.100 0.000 0.799 277 T N 2.460 117.073 114.554 0.098 0.000 2.879 277 T HA 0.224 4.574 4.350 -0.001 0.000 0.290 277 T C -0.520 174.235 174.700 0.092 0.000 0.993 277 T CA -0.662 61.497 62.100 0.097 0.000 0.975 277 T CB 1.203 70.136 68.868 0.108 0.000 0.981 277 T HN 0.343 nan 8.240 nan 0.000 0.439 278 E N 3.242 123.488 120.200 0.078 0.000 2.316 278 E HA 0.319 4.668 4.350 -0.001 0.000 0.275 278 E C -0.861 175.784 176.600 0.075 0.000 1.029 278 E CA -0.259 56.179 56.400 0.064 0.000 0.871 278 E CB 0.494 30.219 29.700 0.042 0.000 1.022 278 E HN 0.512 nan 8.360 nan 0.000 0.418 279 I N 4.422 125.030 120.570 0.063 0.000 2.382 279 I HA 0.193 4.363 4.170 -0.001 0.000 0.286 279 I C -0.089 176.022 176.117 -0.010 0.000 1.002 279 I CA -0.311 61.021 61.300 0.053 0.000 1.135 279 I CB 1.481 39.537 38.000 0.094 0.000 1.288 279 I HN 0.474 nan 8.210 nan 0.000 0.448 280 S N 4.157 119.826 115.700 -0.053 0.000 2.806 280 S HA 0.687 5.157 4.470 -0.001 0.000 0.306 280 S C 0.848 175.286 174.600 -0.269 0.000 1.167 280 S CA -0.137 57.987 58.200 -0.127 0.000 0.847 280 S CB 1.547 64.697 63.200 -0.085 0.000 1.216 280 S HN 0.566 nan 8.310 nan 0.000 0.532 281 A N 0.661 123.255 122.820 -0.376 0.000 2.076 281 A HA -0.035 4.284 4.320 -0.001 0.000 0.220 281 A C 1.507 178.888 177.584 -0.339 0.000 1.160 281 A CA 1.728 53.396 52.037 -0.614 0.000 0.653 281 A CB -1.441 17.310 19.000 -0.416 0.000 0.801 281 A HN 0.841 nan 8.150 nan 0.000 0.455 282 N N -0.959 117.665 118.700 -0.127 0.000 2.383 282 N HA 0.360 5.100 4.740 -0.001 0.000 0.192 282 N C 0.908 176.478 175.510 0.099 0.000 1.141 282 N CA 0.580 53.632 53.050 0.004 0.000 0.851 282 N CB 0.267 38.752 38.487 -0.005 0.000 0.976 282 N HN 0.661 nan 8.380 nan 0.000 0.465 283 G N -0.000 108.885 108.800 0.142 0.000 2.488 283 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.237 283 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.237 283 G C -0.357 174.630 174.900 0.144 0.000 1.209 283 G CA -0.226 44.979 45.100 0.174 0.000 0.929 283 G HN 0.440 nan 8.290 nan 0.000 0.578 284 V N -1.761 118.300 119.914 0.244 0.000 2.881 284 V HA 0.976 5.096 4.120 -0.001 0.000 0.316 284 V C 0.107 176.273 176.094 0.120 0.000 1.070 284 V CA 0.003 62.421 62.300 0.197 0.000 0.976 284 V CB 1.855 33.840 31.823 0.270 0.000 1.038 284 V HN 1.489 nan 8.190 nan 0.000 0.446 285 R N 2.990 123.546 120.500 0.092 0.000 2.508 285 R HA 0.524 4.864 4.340 -0.001 0.000 0.283 285 R C -3.199 173.138 176.300 0.061 0.000 1.120 285 R CA -1.478 54.658 56.100 0.060 0.000 0.958 285 R CB 2.813 33.139 30.300 0.042 0.000 1.215 285 R HN 0.684 nan 8.270 nan 0.000 0.427 286 P HA 0.184 nan 4.420 nan 0.000 0.275 286 P C -0.543 176.801 177.300 0.072 0.000 1.227 286 P CA -0.274 62.873 63.100 0.078 0.000 0.781 286 P CB 0.737 32.486 31.700 0.082 0.000 0.906 287 I N 1.717 122.346 120.570 0.099 0.000 2.441 287 I HA 0.320 4.489 4.170 -0.001 0.000 0.295 287 I C 0.699 176.877 176.117 0.101 0.000 0.994 287 I CA -0.812 60.528 61.300 0.066 0.000 1.144 287 I CB 1.271 39.305 38.000 0.056 0.000 1.314 287 I HN 0.430 nan 8.210 nan 0.000 0.445 288 E N 5.694 125.863 120.200 -0.052 0.000 2.130 288 E HA 0.455 4.805 4.350 -0.001 0.000 0.284 288 E C -0.905 175.626 176.600 -0.114 0.000 1.018 288 E CA -0.512 55.722 56.400 -0.275 0.000 0.817 288 E CB 1.107 30.549 29.700 -0.429 0.000 1.078 288 E HN 0.489 nan 8.360 nan 0.000 0.396 289 V N 1.354 121.291 119.914 0.039 0.000 2.769 289 V HA 0.463 4.582 4.120 -0.001 0.000 0.312 289 V C 0.070 176.198 176.094 0.055 0.000 1.058 289 V CA -1.042 61.281 62.300 0.038 0.000 0.952 289 V CB 1.733 33.589 31.823 0.055 0.000 1.019 289 V HN 0.729 nan 8.190 nan 0.000 0.445 290 E N 2.635 122.841 120.200 0.011 0.000 2.384 290 E HA 0.381 4.731 4.350 -0.001 0.000 0.266 290 E C -0.717 175.916 176.600 0.055 0.000 1.012 290 E CA -0.145 56.267 56.400 0.020 0.000 0.901 290 E CB 0.923 30.620 29.700 -0.004 0.000 0.967 290 E HN 0.789 nan 8.360 nan 0.000 0.435 291 I N 0.089 120.706 120.570 0.078 0.000 2.934 291 I HA 0.446 4.615 4.170 -0.001 0.000 0.306 291 I C 0.020 176.169 176.117 0.054 0.000 1.110 291 I CA -1.060 60.285 61.300 0.074 0.000 1.019 291 I CB 1.955 40.017 38.000 0.103 0.000 1.227 291 I HN 0.372 nan 8.210 nan 0.000 0.434 292 S N 1.369 117.096 115.700 0.044 0.000 2.600 292 S HA 0.163 4.632 4.470 -0.001 0.000 0.265 292 S C 0.511 175.133 174.600 0.037 0.000 1.325 292 S CA -0.324 57.897 58.200 0.035 0.000 1.002 292 S CB 0.977 64.197 63.200 0.033 0.000 0.921 292 S HN 0.733 nan 8.310 nan 0.000 0.554 293 D N 0.871 121.289 120.400 0.030 0.000 2.149 293 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 293 D C 1.734 178.051 176.300 0.028 0.000 0.990 293 D CA 1.482 55.498 54.000 0.028 0.000 0.839 293 D CB -0.182 40.631 40.800 0.022 0.000 0.948 293 D HN 0.746 nan 8.370 nan 0.000 0.460 294 K N 1.099 121.516 120.400 0.027 0.000 2.002 294 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 294 K C 1.913 178.531 176.600 0.029 0.000 1.048 294 K CA 1.261 57.563 56.287 0.027 0.000 0.930 294 K CB 0.083 32.600 32.500 0.027 0.000 0.714 294 K HN 0.038 nan 8.250 nan 0.000 0.438 295 E N -0.036 120.185 120.200 0.034 0.000 2.153 295 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 295 E C 2.211 178.829 176.600 0.029 0.000 0.988 295 E CA 1.038 57.459 56.400 0.035 0.000 0.811 295 E CB -0.002 29.724 29.700 0.043 0.000 0.746 295 E HN 0.241 nan 8.360 nan 0.000 0.466 296 R N 0.829 121.351 120.500 0.037 0.000 2.115 296 R HA -0.104 4.235 4.340 -0.001 0.000 0.226 296 R C 1.898 178.215 176.300 0.028 0.000 1.100 296 R CA 1.091 57.215 56.100 0.040 0.000 0.980 296 R CB 0.162 30.498 30.300 0.060 0.000 0.875 296 R HN 0.133 nan 8.270 nan 0.000 0.445 297 E N 0.002 120.217 120.200 0.025 0.000 2.077 297 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 297 E C 2.026 178.635 176.600 0.015 0.000 0.989 297 E CA 1.386 57.798 56.400 0.019 0.000 0.800 297 E CB 0.062 29.773 29.700 0.018 0.000 0.746 297 E HN 0.421 nan 8.360 nan 0.000 0.452 298 Q N 0.150 119.959 119.800 0.015 0.000 2.119 298 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 298 Q C 2.229 178.230 176.000 0.002 0.000 0.972 298 Q CA 0.677 56.486 55.803 0.011 0.000 0.847 298 Q CB -0.086 28.661 28.738 0.015 0.000 0.903 298 Q HN 0.184 nan 8.270 nan 0.000 0.433 299 L N 0.993 122.213 121.223 -0.004 0.000 2.131 299 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 299 L C 2.273 179.135 176.870 -0.014 0.000 1.092 299 L CA 1.739 56.564 54.840 -0.025 0.000 0.759 299 L CB -0.354 41.677 42.059 -0.047 0.000 0.903 299 L HN 0.131 nan 8.230 nan 0.000 0.435 300 Q N -0.857 118.944 119.800 0.001 0.000 2.124 300 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 300 Q C 2.130 178.133 176.000 0.004 0.000 0.977 300 Q CA 2.035 57.842 55.803 0.007 0.000 0.850 300 Q CB -0.465 28.280 28.738 0.013 0.000 0.901 300 Q HN 0.420 nan 8.270 nan 0.000 0.429 301 V N 0.125 120.041 119.914 0.004 0.000 2.231 301 V HA -0.364 3.755 4.120 -0.001 0.000 0.250 301 V C 2.194 178.289 176.094 0.001 0.000 1.058 301 V CA 2.250 64.552 62.300 0.004 0.000 1.022 301 V CB -1.101 30.725 31.823 0.005 0.000 0.640 301 V HN 0.428 nan 8.190 nan 0.000 0.445 302 S N 0.039 115.736 115.700 -0.004 0.000 2.370 302 S HA -0.177 4.293 4.470 -0.001 0.000 0.226 302 S C 1.892 176.489 174.600 -0.005 0.000 1.033 302 S CA 1.905 60.100 58.200 -0.009 0.000 1.011 302 S CB -0.516 62.670 63.200 -0.022 0.000 0.852 302 S HN 0.521 nan 8.310 nan 0.000 0.457 303 I N 2.415 122.983 120.570 -0.004 0.000 2.179 303 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 303 I C 2.221 178.343 176.117 0.008 0.000 1.088 303 I CA 1.044 62.346 61.300 0.003 0.000 1.357 303 I CB -0.510 37.493 38.000 0.006 0.000 1.051 303 I HN 0.216 nan 8.210 nan 0.000 0.409 304 N N 1.148 119.853 118.700 0.007 0.000 2.149 304 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 304 N C 1.872 177.387 175.510 0.008 0.000 1.019 304 N CA 1.652 54.707 53.050 0.008 0.000 0.857 304 N CB -0.493 37.999 38.487 0.008 0.000 0.997 304 N HN 0.386 nan 8.380 nan 0.000 0.426 305 A N 1.092 123.916 122.820 0.007 0.000 1.877 305 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 305 A C 2.351 179.940 177.584 0.008 0.000 1.186 305 A CA 1.001 53.042 52.037 0.007 0.000 0.620 305 A CB -0.703 18.300 19.000 0.006 0.000 0.822 305 A HN 0.208 nan 8.150 nan 0.000 0.443 306 I N -0.338 120.237 120.570 0.009 0.000 2.179 306 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 306 I C 2.454 178.582 176.117 0.018 0.000 1.088 306 I CA 1.678 62.987 61.300 0.015 0.000 1.357 306 I CB -0.244 37.770 38.000 0.024 0.000 1.051 306 I HN 0.259 nan 8.210 nan 0.000 0.409 307 K N 0.432 120.842 120.400 0.017 0.000 2.063 307 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 307 K C 1.721 178.328 176.600 0.012 0.000 1.048 307 K CA 1.701 57.997 56.287 0.015 0.000 0.928 307 K CB -0.263 32.245 32.500 0.013 0.000 0.713 307 K HN 0.298 nan 8.250 nan 0.000 0.442 308 D N 0.982 121.388 120.400 0.011 0.000 2.097 308 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 308 D C 1.965 178.270 176.300 0.009 0.000 0.989 308 D CA 0.960 54.965 54.000 0.009 0.000 0.827 308 D CB -0.213 40.592 40.800 0.008 0.000 0.966 308 D HN 0.101 nan 8.370 nan 0.000 0.456 309 L N 0.793 122.021 121.223 0.009 0.000 2.046 309 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 309 L C 2.038 178.913 176.870 0.008 0.000 1.077 309 L CA 0.831 55.675 54.840 0.008 0.000 0.747 309 L CB -0.406 41.656 42.059 0.005 0.000 0.896 309 L HN -0.013 nan 8.230 nan 0.000 0.432 310 N N 0.531 119.237 118.700 0.011 0.000 2.149 310 N HA -0.204 4.536 4.740 -0.001 0.000 0.188 310 N C 2.049 177.565 175.510 0.009 0.000 1.019 310 N CA 1.964 55.020 53.050 0.011 0.000 0.857 310 N CB -0.363 38.135 38.487 0.018 0.000 0.997 310 N HN 0.380 nan 8.380 nan 0.000 0.426 311 K N 1.121 121.526 120.400 0.009 0.000 2.001 311 K HA 0.167 4.487 4.320 -0.001 0.000 0.208 311 K C 2.259 178.865 176.600 0.010 0.000 1.048 311 K CA 1.454 57.746 56.287 0.008 0.000 0.932 311 K CB -1.289 31.215 32.500 0.008 0.000 0.715 311 K HN 0.258 nan 8.250 nan 0.000 0.437 312 A N 1.263 124.089 122.820 0.010 0.000 1.903 312 A HA 0.079 4.398 4.320 -0.001 0.000 0.219 312 A C 2.795 180.388 177.584 0.015 0.000 1.191 312 A CA 2.775 54.819 52.037 0.012 0.000 0.638 312 A CB -1.061 17.945 19.000 0.011 0.000 0.823 312 A HN 1.047 nan 8.150 nan 0.000 0.451 313 A N -0.416 122.413 122.820 0.016 0.000 1.902 313 A HA 0.143 4.463 4.320 -0.001 0.000 0.217 313 A C 2.526 180.125 177.584 0.025 0.000 1.181 313 A CA 2.248 54.299 52.037 0.023 0.000 0.623 313 A CB -1.047 17.962 19.000 0.016 0.000 0.818 313 A HN 1.149 nan 8.150 nan 0.000 0.443 314 A N -0.120 122.709 122.820 0.015 0.000 1.877 314 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 314 A C 1.905 179.500 177.584 0.018 0.000 1.186 314 A CA 1.736 53.781 52.037 0.013 0.000 0.620 314 A CB -0.598 18.405 19.000 0.005 0.000 0.822 314 A HN 0.634 nan 8.150 nan 0.000 0.443 315 E N -0.292 119.918 120.200 0.016 0.000 2.058 315 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 315 E C 1.887 178.499 176.600 0.021 0.000 0.997 315 E CA 1.378 57.787 56.400 0.016 0.000 0.801 315 E CB -0.329 29.379 29.700 0.013 0.000 0.746 315 E HN 0.694 nan 8.360 nan 0.000 0.450 316 I N 0.866 121.451 120.570 0.025 0.000 2.226 316 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 316 I C 2.248 178.389 176.117 0.040 0.000 1.100 316 I CA 1.026 62.344 61.300 0.030 0.000 1.374 316 I CB -0.154 37.865 38.000 0.032 0.000 1.057 316 I HN 0.116 nan 8.210 nan 0.000 0.413 317 L N 0.277 121.532 121.223 0.054 0.000 2.265 317 L HA -0.082 4.258 4.340 -0.001 0.000 0.215 317 L C 1.280 178.181 176.870 0.051 0.000 1.117 317 L CA 0.214 55.098 54.840 0.073 0.000 0.782 317 L CB -0.462 41.652 42.059 0.092 0.000 0.914 317 L HN 0.242 nan 8.230 nan 0.000 0.441 318 A N 0.000 122.840 122.820 0.034 0.000 2.254 318 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 318 A CA 0.000 52.052 52.037 0.025 0.000 0.836 318 A CB 0.000 19.011 19.000 0.019 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486