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 3pnd_1_C DATA FIRST_RESID 26 DATA SEQUENCE TTTASPAAQV LEGKTMGTLW RVSVVGIDAK RAAELQTKIQ TQLDADDWLL DATA SEQUENCE STYKNDSALM RFNHSRSLAP WPVSEAMADI VTSALRIGAK TDGAMDITVG DATA SEQUENCE PLVNLWGFGP DRQPLHIPTP AQIDAAKAKT GLQHLQVIDR AGHQFLQKDL DATA SEQUENCE PDLYVDLSTV GEGYAADHLA RLMEQEGIAR YLVSVGGALS SRGMNAQGQP DATA SEQUENCE WRVAIQKPTD RENAVQAIVD INGHGISTSG SYRNYYELDG KRVSHVIDPQ DATA SEQUENCE TGRPIEHNLV SVTVIAPTAL EADGWDTGLM VLGTQKAQEV VRREGLAVFM DATA SEQUENCE IMKEGEGFKT WMSPQFKTFL VSD 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.691 174.700 -0.016 0.000 1.109 26 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 26 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 27 T N 2.852 117.398 114.554 -0.014 0.000 2.951 27 T HA 0.127 4.477 4.350 0.000 0.000 0.268 27 T C 0.996 175.690 174.700 -0.012 0.000 1.073 27 T CA 1.750 63.843 62.100 -0.012 0.000 1.134 27 T CB -0.127 68.734 68.868 -0.010 0.000 0.884 27 T HN 0.717 nan 8.240 nan 0.000 0.479 28 T N 1.459 116.005 114.554 -0.013 0.000 2.910 28 T HA 0.630 4.980 4.350 0.000 0.000 0.293 28 T C -0.070 174.622 174.700 -0.014 0.000 1.015 28 T CA -0.416 61.676 62.100 -0.013 0.000 1.094 28 T CB 0.684 69.544 68.868 -0.014 0.000 0.968 28 T HN 0.373 nan 8.240 nan 0.000 0.521 29 A N 3.499 126.312 122.820 -0.011 0.000 2.425 29 A HA 0.504 4.824 4.320 0.000 0.000 0.249 29 A C 0.668 178.245 177.584 -0.013 0.000 1.084 29 A CA -0.344 51.687 52.037 -0.010 0.000 0.781 29 A CB 0.212 19.208 19.000 -0.006 0.000 1.019 29 A HN 0.795 nan 8.150 nan 0.000 0.490 30 S N 1.540 117.232 115.700 -0.014 0.000 2.584 30 S HA 0.519 4.989 4.470 0.000 0.000 0.273 30 S C -2.044 172.550 174.600 -0.010 0.000 1.311 30 S CA -1.095 57.094 58.200 -0.018 0.000 1.034 30 S CB -0.156 63.032 63.200 -0.022 0.000 0.939 30 S HN 0.611 nan 8.310 nan 0.000 0.513 31 P HA 0.298 nan 4.420 nan 0.000 0.272 31 P C -1.335 175.972 177.300 0.012 0.000 1.240 31 P CA -0.457 62.645 63.100 0.002 0.000 0.791 31 P CB 0.293 31.994 31.700 0.003 0.000 0.978 32 A N 1.254 124.089 122.820 0.024 0.000 2.409 32 A HA 0.501 4.821 4.320 0.000 0.000 0.267 32 A C 0.203 177.820 177.584 0.054 0.000 1.127 32 A CA -0.065 51.992 52.037 0.033 0.000 0.795 32 A CB -0.528 18.492 19.000 0.033 0.000 1.061 32 A HN 0.539 nan 8.150 nan 0.000 0.502 33 A N 4.119 126.975 122.820 0.059 0.000 2.394 33 A HA 0.543 4.863 4.320 0.000 0.000 0.333 33 A C -0.073 177.570 177.584 0.100 0.000 1.397 33 A CA -0.621 51.474 52.037 0.097 0.000 0.884 33 A CB 0.228 19.282 19.000 0.090 0.000 1.147 33 A HN 0.786 nan 8.150 nan 0.000 0.505 34 Q N 1.061 120.924 119.800 0.106 0.000 2.243 34 Q HA 0.489 4.829 4.340 0.000 0.000 0.252 34 Q C -0.605 175.456 176.000 0.102 0.000 0.909 34 Q CA -0.280 55.576 55.803 0.088 0.000 0.922 34 Q CB 2.079 30.862 28.738 0.075 0.000 1.215 34 Q HN 0.397 nan 8.270 nan 0.000 0.427 35 V N 3.877 123.840 119.914 0.081 0.000 2.540 35 V HA 0.525 4.645 4.120 0.000 0.000 0.302 35 V C -0.337 175.790 176.094 0.055 0.000 1.035 35 V CA -0.677 61.667 62.300 0.073 0.000 0.873 35 V CB 1.802 33.663 31.823 0.062 0.000 0.992 35 V HN 0.576 nan 8.190 nan 0.000 0.428 36 L N 4.372 125.640 121.223 0.075 0.000 2.381 36 L HA 0.715 5.055 4.340 0.000 0.000 0.268 36 L C -0.312 176.507 176.870 -0.086 0.000 0.997 36 L CA -0.398 54.486 54.840 0.074 0.000 0.818 36 L CB 2.318 44.526 42.059 0.248 0.000 1.310 36 L HN 0.592 nan 8.230 nan 0.000 0.416 37 E N 0.671 120.643 120.200 -0.379 0.000 2.369 37 E HA 0.841 5.191 4.350 0.000 0.000 0.270 37 E C -0.667 175.164 176.600 -1.282 0.000 0.909 37 E CA -0.870 55.033 56.400 -0.828 0.000 0.775 37 E CB 3.049 32.486 29.700 -0.439 0.000 1.270 37 E HN 0.741 nan 8.360 nan 0.000 0.445 38 G N 0.782 108.518 108.800 -1.773 0.000 2.428 38 G HA2 0.377 4.337 3.960 0.000 0.000 0.304 38 G HA3 0.377 4.337 3.960 0.000 0.000 0.304 38 G C -1.638 172.716 174.900 -0.910 0.000 1.303 38 G CA -0.811 43.580 45.100 -1.181 0.000 0.825 38 G HN 0.237 nan 8.290 nan 0.000 0.484 39 K N -0.273 120.004 120.400 -0.204 0.000 2.270 39 K HA 0.755 5.075 4.320 0.000 0.000 0.255 39 K C -1.034 175.747 176.600 0.301 0.000 0.936 39 K CA -0.602 55.699 56.287 0.024 0.000 0.809 39 K CB 2.227 34.730 32.500 0.006 0.000 1.131 39 K HN 0.553 nan 8.250 nan 0.000 0.427 40 T N 1.719 116.445 114.554 0.286 0.000 2.942 40 T HA 0.293 4.643 4.350 0.000 0.000 0.327 40 T C -0.629 174.150 174.700 0.132 0.000 1.360 40 T CA -0.544 61.698 62.100 0.236 0.000 1.055 40 T CB 0.566 69.596 68.868 0.271 0.000 1.261 40 T HN 0.785 nan 8.240 nan 0.000 0.485 41 M N 2.313 121.965 119.600 0.086 0.000 2.393 41 M HA -0.225 4.255 4.480 0.000 0.000 0.201 41 M C 1.069 177.345 176.300 -0.040 0.000 0.403 41 M CA 1.242 56.563 55.300 0.035 0.000 0.471 41 M CB -1.928 30.712 32.600 0.067 0.000 1.669 41 M HN 1.357 nan 8.290 nan 0.000 0.864 42 G N -0.766 107.999 108.800 -0.057 0.000 2.166 42 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 42 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 42 G C 0.094 174.959 174.900 -0.058 0.000 0.986 42 G CA 1.238 46.275 45.100 -0.105 0.000 0.683 42 G HN 0.720 nan 8.290 nan 0.000 0.527 43 T N -1.610 112.939 114.554 -0.009 0.000 2.591 43 T HA 0.740 5.090 4.350 0.000 0.000 0.274 43 T C -0.693 174.021 174.700 0.023 0.000 0.945 43 T CA -0.453 61.649 62.100 0.005 0.000 1.087 43 T CB 1.044 69.923 68.868 0.018 0.000 1.416 43 T HN 0.504 nan 8.240 nan 0.000 0.514 44 L N 2.175 123.408 121.223 0.018 0.000 2.334 44 L HA 0.689 5.029 4.340 0.000 0.000 0.273 44 L C -0.637 176.277 176.870 0.074 0.000 1.013 44 L CA -0.989 53.837 54.840 -0.023 0.000 0.816 44 L CB 1.597 43.610 42.059 -0.077 0.000 1.278 44 L HN 0.641 nan 8.230 nan 0.000 0.431 45 W N 2.191 123.482 121.300 -0.015 0.000 2.666 45 W HA 0.776 5.436 4.660 0.000 0.000 0.334 45 W C -1.354 175.149 176.519 -0.027 0.000 1.051 45 W CA -0.960 56.372 57.345 -0.022 0.000 1.224 45 W CB 1.312 30.757 29.460 -0.025 0.000 1.405 45 W HN 0.476 nan 8.180 nan 0.000 0.513 46 R N 2.106 122.776 120.500 0.282 0.000 2.575 46 R HA 0.613 4.953 4.340 0.000 0.000 0.293 46 R C -1.472 174.965 176.300 0.227 0.000 0.983 46 R CA -0.960 55.226 56.100 0.143 0.000 0.887 46 R CB 2.845 33.157 30.300 0.020 0.000 1.184 46 R HN 0.356 nan 8.270 nan 0.000 0.445 47 V N 1.385 121.435 119.914 0.226 0.000 2.623 47 V HA 0.418 4.538 4.120 0.000 0.000 0.304 47 V C -0.837 175.296 176.094 0.064 0.000 1.054 47 V CA -0.624 61.758 62.300 0.136 0.000 0.882 47 V CB 2.064 34.002 31.823 0.191 0.000 1.002 47 V HN 0.749 nan 8.190 nan 0.000 0.424 48 S N 3.866 119.544 115.700 -0.037 0.000 2.519 48 S HA 0.852 5.322 4.470 0.000 0.000 0.309 48 S C -0.791 173.823 174.600 0.024 0.000 1.100 48 S CA -0.480 57.718 58.200 -0.003 0.000 1.059 48 S CB 1.384 64.570 63.200 -0.023 0.000 1.008 48 S HN 1.009 nan 8.310 nan 0.000 0.478 49 V N 2.367 122.384 119.914 0.172 0.000 2.914 49 V HA 0.910 5.030 4.120 0.000 0.000 0.314 49 V C -0.972 175.285 176.094 0.272 0.000 1.084 49 V CA -0.764 61.671 62.300 0.226 0.000 0.963 49 V CB 1.720 33.625 31.823 0.137 0.000 1.025 49 V HN 0.539 nan 8.190 nan 0.000 0.432 50 V N 2.716 122.795 119.914 0.275 0.000 2.531 50 V HA 0.876 4.996 4.120 0.000 0.000 0.301 50 V C 0.923 177.094 176.094 0.129 0.000 1.034 50 V CA 0.581 62.993 62.300 0.188 0.000 0.865 50 V CB 0.797 32.722 31.823 0.171 0.000 0.995 50 V HN 1.704 nan 8.190 nan 0.000 0.424 51 G N 4.523 113.375 108.800 0.087 0.000 2.227 51 G HA2 -0.110 3.850 3.960 0.000 0.000 0.168 51 G HA3 -0.110 3.850 3.960 0.000 0.000 0.168 51 G C -0.167 174.764 174.900 0.051 0.000 1.006 51 G CA 0.036 45.174 45.100 0.063 0.000 0.684 51 G HN 0.979 nan 8.290 nan 0.000 0.489 52 I N -0.751 119.852 120.570 0.055 0.000 2.957 52 I HA 0.840 5.010 4.170 0.000 0.000 0.310 52 I C -0.133 176.008 176.117 0.039 0.000 1.063 52 I CA -1.225 60.101 61.300 0.042 0.000 1.033 52 I CB 1.796 39.821 38.000 0.041 0.000 1.230 52 I HN 0.041 nan 8.210 nan 0.000 0.447 53 D N 3.318 123.736 120.400 0.030 0.000 2.506 53 D HA 0.372 5.012 4.640 0.000 0.000 0.272 53 D C 1.014 177.330 176.300 0.028 0.000 1.214 53 D CA -0.236 53.780 54.000 0.027 0.000 1.067 53 D CB 1.294 42.106 40.800 0.020 0.000 1.117 53 D HN 0.710 nan 8.370 nan 0.000 0.578 54 A N -0.100 122.735 122.820 0.025 0.000 1.933 54 A HA -0.195 4.125 4.320 0.000 0.000 0.218 54 A C 2.081 179.679 177.584 0.023 0.000 1.175 54 A CA 2.048 54.100 52.037 0.025 0.000 0.628 54 A CB -0.771 18.241 19.000 0.021 0.000 0.814 54 A HN 0.675 nan 8.150 nan 0.000 0.444 55 K N -0.966 119.445 120.400 0.018 0.000 2.025 55 K HA -0.147 4.173 4.320 0.000 0.000 0.207 55 K C 2.230 178.840 176.600 0.016 0.000 1.049 55 K CA 1.407 57.703 56.287 0.016 0.000 0.933 55 K CB -0.115 32.392 32.500 0.012 0.000 0.714 55 K HN 0.232 nan 8.250 nan 0.000 0.438 56 R N 0.171 120.681 120.500 0.016 0.000 2.148 56 R HA 0.005 4.345 4.340 0.000 0.000 0.227 56 R C 1.947 178.258 176.300 0.018 0.000 1.103 56 R CA 1.258 57.366 56.100 0.014 0.000 0.983 56 R CB -0.373 29.935 30.300 0.014 0.000 0.874 56 R HN 0.332 nan 8.270 nan 0.000 0.451 57 A N 0.072 122.908 122.820 0.027 0.000 1.898 57 A HA -0.029 4.291 4.320 0.000 0.000 0.216 57 A C 2.254 179.862 177.584 0.041 0.000 1.181 57 A CA 1.534 53.594 52.037 0.037 0.000 0.620 57 A CB -0.787 18.240 19.000 0.045 0.000 0.819 57 A HN 0.349 nan 8.150 nan 0.000 0.442 58 A N -0.139 122.702 122.820 0.035 0.000 1.969 58 A HA -0.143 4.177 4.320 0.000 0.000 0.218 58 A C 1.874 179.476 177.584 0.030 0.000 1.169 58 A CA 1.595 53.654 52.037 0.036 0.000 0.635 58 A CB -0.462 18.555 19.000 0.027 0.000 0.810 58 A HN 0.643 nan 8.150 nan 0.000 0.445 59 E N -0.836 119.374 120.200 0.018 0.000 2.106 59 E HA -0.134 4.216 4.350 0.000 0.000 0.192 59 E C 1.856 178.455 176.600 -0.002 0.000 0.984 59 E CA 1.002 57.406 56.400 0.006 0.000 0.806 59 E CB -0.182 29.518 29.700 0.000 0.000 0.750 59 E HN 0.511 nan 8.360 nan 0.000 0.458 60 L N 1.234 122.457 121.223 0.001 0.000 2.141 60 L HA -0.182 4.158 4.340 0.000 0.000 0.209 60 L C 2.399 179.261 176.870 -0.013 0.000 1.094 60 L CA 1.656 56.484 54.840 -0.019 0.000 0.763 60 L CB -0.336 41.715 42.059 -0.013 0.000 0.908 60 L HN 0.010 nan 8.230 nan 0.000 0.437 61 Q N -0.817 119.012 119.800 0.048 0.000 2.077 61 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 61 Q C 1.920 177.958 176.000 0.064 0.000 0.989 61 Q CA 3.064 58.938 55.803 0.119 0.000 0.853 61 Q CB -0.478 28.343 28.738 0.139 0.000 0.907 61 Q HN 0.564 nan 8.270 nan 0.000 0.418 62 T N 0.897 115.469 114.554 0.029 0.000 2.777 62 T HA -0.096 4.254 4.350 0.000 0.000 0.266 62 T C 1.565 176.239 174.700 -0.043 0.000 1.040 62 T CA 1.333 63.437 62.100 0.006 0.000 1.141 62 T CB -0.133 68.737 68.868 0.004 0.000 0.868 62 T HN 0.262 nan 8.240 nan 0.000 0.444 63 K N 0.907 121.267 120.400 -0.067 0.000 2.057 63 K HA 0.027 4.348 4.320 0.000 0.000 0.207 63 K C 2.297 178.789 176.600 -0.180 0.000 1.049 63 K CA 1.027 57.249 56.287 -0.108 0.000 0.931 63 K CB -0.526 31.911 32.500 -0.106 0.000 0.714 63 K HN 0.389 nan 8.250 nan 0.000 0.440 64 I N 1.049 121.477 120.570 -0.238 0.000 2.179 64 I HA -0.298 3.872 4.170 0.000 0.000 0.242 64 I C 2.772 178.613 176.117 -0.460 0.000 1.088 64 I CA 1.187 62.222 61.300 -0.441 0.000 1.357 64 I CB -0.236 37.368 38.000 -0.660 0.000 1.051 64 I HN 0.124 nan 8.210 nan 0.000 0.409 65 Q N 0.748 120.381 119.800 -0.278 0.000 2.050 65 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 65 Q C 2.145 178.087 176.000 -0.095 0.000 0.980 65 Q CA 2.470 58.197 55.803 -0.126 0.000 0.840 65 Q CB -0.493 28.284 28.738 0.065 0.000 0.898 65 Q HN 0.407 nan 8.270 nan 0.000 0.424 66 T N 0.350 114.853 114.554 -0.085 0.000 2.720 66 T HA -0.231 4.119 4.350 0.000 0.000 0.268 66 T C 1.605 176.264 174.700 -0.069 0.000 1.037 66 T CA 1.618 63.681 62.100 -0.061 0.000 1.144 66 T CB -0.254 68.578 68.868 -0.061 0.000 0.864 66 T HN 0.451 nan 8.240 nan 0.000 0.444 67 Q N 0.101 119.825 119.800 -0.128 0.000 2.083 67 Q HA 0.022 4.362 4.340 0.000 0.000 0.198 67 Q C 2.278 178.237 176.000 -0.069 0.000 0.969 67 Q CA 0.963 56.693 55.803 -0.120 0.000 0.838 67 Q CB -0.187 28.396 28.738 -0.259 0.000 0.900 67 Q HN 0.480 nan 8.270 nan 0.000 0.436 68 L N 0.710 121.846 121.223 -0.145 0.000 2.141 68 L HA -0.179 4.161 4.340 0.000 0.000 0.209 68 L C 1.854 178.742 176.870 0.029 0.000 1.094 68 L CA 0.833 55.617 54.840 -0.093 0.000 0.763 68 L CB -0.265 41.644 42.059 -0.250 0.000 0.908 68 L HN 0.221 nan 8.230 nan 0.000 0.437 69 D N 0.307 120.728 120.400 0.035 0.000 2.097 69 D HA -0.170 4.470 4.640 0.000 0.000 0.195 69 D C 2.244 178.640 176.300 0.161 0.000 0.989 69 D CA 1.538 55.599 54.000 0.101 0.000 0.827 69 D CB -0.078 40.767 40.800 0.075 0.000 0.966 69 D HN 0.308 nan 8.370 nan 0.000 0.456 70 A N 1.125 124.017 122.820 0.118 0.000 1.933 70 A HA -0.191 4.129 4.320 0.000 0.000 0.218 70 A C 1.805 179.539 177.584 0.251 0.000 1.175 70 A CA 1.753 53.885 52.037 0.158 0.000 0.628 70 A CB -0.364 18.687 19.000 0.085 0.000 0.814 70 A HN 0.026 nan 8.150 nan 0.000 0.444 71 D N -0.370 120.166 120.400 0.226 0.000 2.117 71 D HA -0.103 4.537 4.640 0.000 0.000 0.198 71 D C 1.636 178.065 176.300 0.214 0.000 0.982 71 D CA 1.450 55.606 54.000 0.260 0.000 0.828 71 D CB -0.425 40.564 40.800 0.314 0.000 0.967 71 D HN 0.491 nan 8.370 nan 0.000 0.464 72 D N -0.634 119.882 120.400 0.193 0.000 2.123 72 D HA -0.186 4.454 4.640 0.000 0.000 0.196 72 D C 1.868 178.273 176.300 0.175 0.000 0.992 72 D CA 0.928 55.027 54.000 0.166 0.000 0.833 72 D CB -0.272 40.622 40.800 0.155 0.000 0.954 72 D HN 0.265 nan 8.370 nan 0.000 0.455 73 W N 0.136 121.477 121.300 0.069 0.000 2.374 73 W HA -0.080 4.580 4.660 0.000 0.000 0.288 73 W C 2.049 178.600 176.519 0.054 0.000 1.218 73 W CA 0.873 58.256 57.345 0.064 0.000 1.245 73 W CB -0.319 29.175 29.460 0.055 0.000 1.126 73 W HN 0.117 nan 8.180 nan 0.000 0.545 74 L N 0.083 121.469 121.223 0.272 0.000 2.056 74 L HA -0.057 4.283 4.340 0.000 0.000 0.207 74 L C 1.827 178.672 176.870 -0.042 0.000 1.078 74 L CA 2.065 56.984 54.840 0.131 0.000 0.749 74 L CB -0.506 41.624 42.059 0.117 0.000 0.901 74 L HN 0.042 nan 8.230 nan 0.000 0.433 75 L N -2.063 119.148 121.223 -0.020 0.000 2.672 75 L HA 0.231 4.571 4.340 0.000 0.000 0.236 75 L C 1.065 177.925 176.870 -0.017 0.000 1.092 75 L CA -0.098 54.723 54.840 -0.031 0.000 0.887 75 L CB 0.046 42.107 42.059 0.004 0.000 1.168 75 L HN 0.027 nan 8.230 nan 0.000 0.502 76 S N 0.468 116.161 115.700 -0.011 0.000 2.533 76 S HA 0.024 4.494 4.470 0.000 0.000 0.282 76 S C 1.421 176.036 174.600 0.024 0.000 1.304 76 S CA 0.056 58.292 58.200 0.060 0.000 1.063 76 S CB 0.690 63.940 63.200 0.083 0.000 0.881 76 S HN 0.414 nan 8.310 nan 0.000 0.493 77 T N 2.902 117.514 114.554 0.097 0.000 3.113 77 T HA 0.086 4.436 4.350 0.000 0.000 0.256 77 T C 1.014 175.666 174.700 -0.080 0.000 1.131 77 T CA 0.513 62.606 62.100 -0.012 0.000 1.074 77 T CB -0.383 68.485 68.868 0.000 0.000 0.944 77 T HN 0.739 nan 8.240 nan 0.000 0.516 78 Y N 1.011 121.327 120.300 0.027 0.000 2.500 78 Y HA 0.393 4.943 4.550 0.000 0.000 0.270 78 Y C 1.148 177.061 175.900 0.022 0.000 1.134 78 Y CA -0.265 57.859 58.100 0.040 0.000 1.293 78 Y CB 0.345 38.836 38.460 0.052 0.000 1.063 78 Y HN 0.042 nan 8.280 nan 0.000 0.534 79 K N 1.090 121.553 120.400 0.105 0.000 2.240 79 K HA 0.090 4.410 4.320 0.000 0.000 0.271 79 K C 0.166 176.743 176.600 -0.038 0.000 1.018 79 K CA -0.286 56.014 56.287 0.021 0.000 0.874 79 K CB 1.197 33.662 32.500 -0.059 0.000 1.098 79 K HN 0.001 nan 8.250 nan 0.000 0.458 80 N N 1.731 120.445 118.700 0.024 0.000 2.244 80 N HA -0.166 4.574 4.740 0.000 0.000 0.183 80 N C 0.581 176.123 175.510 0.053 0.000 1.016 80 N CA 1.415 54.509 53.050 0.072 0.000 0.866 80 N CB 0.229 38.787 38.487 0.117 0.000 0.980 80 N HN 0.484 nan 8.380 nan 0.000 0.430 81 D N -0.760 119.635 120.400 -0.009 0.000 2.463 81 D HA 0.103 4.743 4.640 0.000 0.000 0.224 81 D C -0.446 175.633 176.300 -0.368 0.000 1.174 81 D CA -0.179 53.815 54.000 -0.011 0.000 0.829 81 D CB -0.122 40.770 40.800 0.154 0.000 0.993 81 D HN 0.266 nan 8.370 nan 0.000 0.497 82 S N -1.126 114.225 115.700 -0.582 0.000 2.593 82 S HA 0.399 4.869 4.470 0.000 0.000 0.269 82 S C 1.738 175.909 174.600 -0.715 0.000 1.334 82 S CA -0.110 57.450 58.200 -1.067 0.000 1.015 82 S CB 1.719 64.550 63.200 -0.614 0.000 0.912 82 S HN 0.100 nan 8.310 nan 0.000 0.541 83 A N 1.462 123.856 122.820 -0.711 0.000 1.908 83 A HA -0.068 4.252 4.320 0.000 0.000 0.218 83 A C 2.052 179.605 177.584 -0.052 0.000 1.181 83 A CA 1.701 53.641 52.037 -0.162 0.000 0.627 83 A CB -1.029 17.991 19.000 0.034 0.000 0.818 83 A HN 0.977 nan 8.150 nan 0.000 0.445 84 L N -1.300 119.840 121.223 -0.138 0.000 2.056 84 L HA -0.095 4.245 4.340 0.000 0.000 0.207 84 L C 2.296 179.060 176.870 -0.176 0.000 1.078 84 L CA 1.823 56.595 54.840 -0.112 0.000 0.749 84 L CB -0.373 41.605 42.059 -0.135 0.000 0.901 84 L HN 0.272 nan 8.230 nan 0.000 0.433 85 M N -0.917 118.528 119.600 -0.258 0.000 2.254 85 M HA -0.094 4.386 4.480 0.000 0.000 0.265 85 M C 2.367 178.476 176.300 -0.318 0.000 1.066 85 M CA 1.307 56.371 55.300 -0.393 0.000 1.123 85 M CB -1.021 31.378 32.600 -0.334 0.000 1.388 85 M HN 0.255 nan 8.290 nan 0.000 0.425 86 R N -0.905 119.546 120.500 -0.082 0.000 2.091 86 R HA -0.191 4.149 4.340 0.000 0.000 0.238 86 R C 2.117 178.342 176.300 -0.125 0.000 1.136 86 R CA 1.630 57.784 56.100 0.089 0.000 0.959 86 R CB -0.611 29.873 30.300 0.307 0.000 0.856 86 R HN 0.261 nan 8.270 nan 0.000 0.437 87 F N 2.071 121.774 119.950 -0.412 0.000 2.146 87 F HA -0.117 4.410 4.527 0.000 0.000 0.298 87 F C 1.783 177.183 175.800 -0.667 0.000 1.096 87 F CA 1.342 58.807 58.000 -0.892 0.000 1.275 87 F CB -0.191 38.437 39.000 -0.619 0.000 1.008 87 F HN -0.070 nan 8.300 nan 0.000 0.480 88 N N -0.491 117.848 118.700 -0.600 0.000 2.309 88 N HA -0.151 4.589 4.740 0.000 0.000 0.182 88 N C 1.646 176.828 175.510 -0.546 0.000 1.018 88 N CA 1.088 53.713 53.050 -0.708 0.000 0.876 88 N CB -0.591 37.352 38.487 -0.908 0.000 0.972 88 N HN 0.397 nan 8.380 nan 0.000 0.434 89 H N -0.528 118.327 119.070 -0.358 0.000 2.529 89 H HA 0.153 4.709 4.556 0.000 0.000 0.277 89 H C 0.493 175.659 175.328 -0.271 0.000 0.999 89 H CA 0.161 56.067 56.048 -0.236 0.000 1.256 89 H CB -0.057 29.623 29.762 -0.138 0.000 1.402 89 H HN 0.002 nan 8.280 nan 0.000 0.566 90 S N 0.703 116.194 115.700 -0.348 0.000 2.545 90 S HA 0.142 4.612 4.470 0.000 0.000 0.275 90 S C 1.329 175.722 174.600 -0.345 0.000 1.299 90 S CA -0.627 57.344 58.200 -0.382 0.000 1.048 90 S CB 0.859 63.585 63.200 -0.790 0.000 0.938 90 S HN 0.228 nan 8.310 nan 0.000 0.496 91 R N 2.043 122.433 120.500 -0.184 0.000 2.300 91 R HA 0.109 4.449 4.340 0.000 0.000 0.199 91 R C 0.827 177.060 176.300 -0.113 0.000 0.920 91 R CA 0.040 56.055 56.100 -0.141 0.000 1.046 91 R CB -0.577 29.679 30.300 -0.073 0.000 0.984 91 R HN 0.572 nan 8.270 nan 0.000 0.493 92 S N 0.915 116.564 115.700 -0.085 0.000 2.549 92 S HA 0.084 4.554 4.470 0.000 0.000 0.286 92 S C 1.185 175.793 174.600 0.013 0.000 1.314 92 S CA -0.218 57.995 58.200 0.021 0.000 1.062 92 S CB 0.475 63.781 63.200 0.176 0.000 0.865 92 S HN 0.210 nan 8.310 nan 0.000 0.498 93 L N 3.674 124.922 121.223 0.042 0.000 2.640 93 L HA 0.361 4.701 4.340 0.000 0.000 0.230 93 L C 1.162 178.084 176.870 0.086 0.000 1.123 93 L CA -0.276 54.595 54.840 0.052 0.000 0.900 93 L CB -0.493 41.584 42.059 0.030 0.000 1.146 93 L HN 0.653 nan 8.230 nan 0.000 0.484 94 A N 0.440 123.325 122.820 0.107 0.000 2.272 94 A HA 0.519 4.839 4.320 0.000 0.000 0.275 94 A C -2.264 175.406 177.584 0.144 0.000 1.096 94 A CA -1.226 50.862 52.037 0.085 0.000 0.822 94 A CB -0.321 18.716 19.000 0.062 0.000 1.088 94 A HN -0.082 nan 8.150 nan 0.000 0.495 95 P HA -0.031 nan 4.420 nan 0.000 0.261 95 P C -0.826 176.648 177.300 0.290 0.000 1.183 95 P CA 0.492 63.608 63.100 0.025 0.000 0.761 95 P CB 0.257 31.631 31.700 -0.543 0.000 0.785 96 W N 7.150 128.629 121.300 0.299 0.000 2.294 96 W HA 0.300 4.960 4.660 0.000 0.000 0.314 96 W C -2.763 173.958 176.519 0.337 0.000 1.044 96 W CA -2.914 54.627 57.345 0.326 0.000 1.284 96 W CB 1.378 31.068 29.460 0.384 0.000 1.231 96 W HN 0.355 nan 8.180 nan 0.000 0.419 97 P HA -0.071 nan 4.420 nan 0.000 0.261 97 P C -0.235 176.925 177.300 -0.233 0.000 1.183 97 P CA 0.654 63.622 63.100 -0.220 0.000 0.761 97 P CB 0.796 32.349 31.700 -0.246 0.000 0.785 98 V N 0.355 120.147 119.914 -0.203 0.000 3.167 98 V HA 0.774 4.894 4.120 0.000 0.000 0.310 98 V C 0.035 176.041 176.094 -0.147 0.000 1.207 98 V CA -1.026 61.209 62.300 -0.108 0.000 1.059 98 V CB 1.602 33.386 31.823 -0.066 0.000 1.079 98 V HN 0.500 nan 8.190 nan 0.000 0.446 99 S N -0.505 115.135 115.700 -0.099 0.000 2.634 99 S HA 0.336 4.806 4.470 0.000 0.000 0.261 99 S C 0.761 175.288 174.600 -0.123 0.000 1.271 99 S CA 0.424 58.562 58.200 -0.104 0.000 0.985 99 S CB 0.759 63.917 63.200 -0.069 0.000 0.968 99 S HN 0.854 nan 8.310 nan 0.000 0.568 100 E N 0.704 120.837 120.200 -0.111 0.000 2.077 100 E HA -0.133 4.217 4.350 0.000 0.000 0.193 100 E C 2.391 178.928 176.600 -0.106 0.000 0.989 100 E CA 1.222 57.562 56.400 -0.099 0.000 0.800 100 E CB -0.519 29.135 29.700 -0.076 0.000 0.746 100 E HN 0.780 nan 8.360 nan 0.000 0.452 101 A N 1.289 124.031 122.820 -0.130 0.000 1.865 101 A HA -0.257 4.064 4.320 0.000 0.000 0.217 101 A C 2.175 179.593 177.584 -0.277 0.000 1.191 101 A CA 1.900 53.807 52.037 -0.217 0.000 0.623 101 A CB -0.560 18.260 19.000 -0.300 0.000 0.826 101 A HN 0.236 nan 8.150 nan 0.000 0.444 102 M N 0.238 119.700 119.600 -0.230 0.000 2.082 102 M HA -0.134 4.346 4.480 0.000 0.000 0.258 102 M C 2.138 178.339 176.300 -0.164 0.000 1.069 102 M CA 2.090 57.268 55.300 -0.203 0.000 1.102 102 M CB -0.505 32.008 32.600 -0.146 0.000 1.336 102 M HN 0.390 nan 8.290 nan 0.000 0.404 103 A N -0.333 122.408 122.820 -0.133 0.000 1.902 103 A HA -0.176 4.144 4.320 0.000 0.000 0.217 103 A C 1.887 179.425 177.584 -0.077 0.000 1.181 103 A CA 2.109 54.088 52.037 -0.097 0.000 0.623 103 A CB -1.067 17.885 19.000 -0.080 0.000 0.818 103 A HN 0.599 nan 8.150 nan 0.000 0.443 104 D N -0.042 120.309 120.400 -0.080 0.000 2.117 104 D HA -0.082 4.558 4.640 0.000 0.000 0.198 104 D C 1.867 178.136 176.300 -0.051 0.000 0.982 104 D CA 1.082 55.053 54.000 -0.048 0.000 0.828 104 D CB -0.330 40.453 40.800 -0.029 0.000 0.967 104 D HN 0.520 nan 8.370 nan 0.000 0.464 105 I N 0.464 120.967 120.570 -0.111 0.000 2.179 105 I HA -0.231 3.939 4.170 0.000 0.000 0.242 105 I C 2.450 178.527 176.117 -0.068 0.000 1.088 105 I CA 0.676 61.913 61.300 -0.105 0.000 1.357 105 I CB -0.183 37.684 38.000 -0.222 0.000 1.051 105 I HN -0.123 nan 8.210 nan 0.000 0.409 106 V N 0.350 120.214 119.914 -0.084 0.000 2.343 106 V HA -0.279 3.841 4.120 0.000 0.000 0.247 106 V C 2.504 178.576 176.094 -0.036 0.000 1.051 106 V CA 2.438 64.699 62.300 -0.064 0.000 1.036 106 V CB -1.019 30.750 31.823 -0.090 0.000 0.654 106 V HN 0.474 nan 8.190 nan 0.000 0.451 107 T N -0.116 114.420 114.554 -0.030 0.000 2.635 107 T HA -0.231 4.119 4.350 0.000 0.000 0.267 107 T C 2.155 176.856 174.700 0.002 0.000 1.040 107 T CA 2.084 64.179 62.100 -0.008 0.000 1.156 107 T CB -0.359 68.508 68.868 -0.002 0.000 0.863 107 T HN 0.484 nan 8.240 nan 0.000 0.430 108 S N 1.133 116.837 115.700 0.007 0.000 2.370 108 S HA -0.074 4.396 4.470 0.000 0.000 0.226 108 S C 2.552 177.152 174.600 0.001 0.000 1.033 108 S CA 1.071 59.286 58.200 0.025 0.000 1.011 108 S CB -0.589 62.639 63.200 0.046 0.000 0.852 108 S HN 0.603 nan 8.310 nan 0.000 0.457 109 A N 1.186 123.996 122.820 -0.016 0.000 1.898 109 A HA 0.027 4.347 4.320 0.000 0.000 0.216 109 A C 2.115 179.668 177.584 -0.052 0.000 1.181 109 A CA 1.052 53.066 52.037 -0.039 0.000 0.620 109 A CB -0.669 18.314 19.000 -0.028 0.000 0.819 109 A HN 0.450 nan 8.150 nan 0.000 0.442 110 L N -1.169 120.036 121.223 -0.030 0.000 2.046 110 L HA -0.193 4.147 4.340 0.000 0.000 0.208 110 L C 2.895 179.745 176.870 -0.033 0.000 1.077 110 L CA 1.520 56.346 54.840 -0.024 0.000 0.747 110 L CB -0.425 41.630 42.059 -0.007 0.000 0.896 110 L HN 0.354 nan 8.230 nan 0.000 0.432 111 R N -0.061 120.426 120.500 -0.022 0.000 2.075 111 R HA -0.089 4.251 4.340 0.000 0.000 0.232 111 R C 2.276 178.545 176.300 -0.052 0.000 1.126 111 R CA 1.218 57.313 56.100 -0.008 0.000 0.963 111 R CB -0.319 30.000 30.300 0.031 0.000 0.858 111 R HN 0.290 nan 8.270 nan 0.000 0.435 112 I N 0.135 120.631 120.570 -0.123 0.000 2.286 112 I HA -0.201 3.969 4.170 0.000 0.000 0.248 112 I C 2.527 178.418 176.117 -0.376 0.000 1.115 112 I CA 1.442 62.521 61.300 -0.369 0.000 1.392 112 I CB -0.669 37.030 38.000 -0.501 0.000 1.065 112 I HN 0.324 nan 8.210 nan 0.000 0.418 113 G N 0.630 109.303 108.800 -0.212 0.000 2.469 113 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 113 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 113 G C 1.842 176.675 174.900 -0.111 0.000 1.150 113 G CA 0.973 45.985 45.100 -0.147 0.000 0.763 113 G HN 0.510 nan 8.290 nan 0.000 0.561 114 A N 0.634 123.408 122.820 -0.077 0.000 1.897 114 A HA 0.080 4.400 4.320 0.000 0.000 0.215 114 A C 2.274 179.843 177.584 -0.025 0.000 1.181 114 A CA 1.736 53.752 52.037 -0.034 0.000 0.620 114 A CB -0.265 18.730 19.000 -0.007 0.000 0.821 114 A HN 0.362 nan 8.150 nan 0.000 0.443 115 K N -0.165 120.215 120.400 -0.035 0.000 2.365 115 K HA -0.056 4.264 4.320 0.000 0.000 0.199 115 K C 1.304 177.916 176.600 0.020 0.000 1.045 115 K CA 1.422 57.742 56.287 0.055 0.000 0.962 115 K CB -0.173 32.452 32.500 0.209 0.000 0.759 115 K HN 0.689 nan 8.250 nan 0.000 0.469 116 T N -1.507 112.949 114.554 -0.164 0.000 3.163 116 T HA 0.045 4.395 4.350 0.000 0.000 0.252 116 T C -0.146 174.527 174.700 -0.045 0.000 1.056 116 T CA -0.336 61.686 62.100 -0.131 0.000 0.947 116 T CB -0.072 68.625 68.868 -0.284 0.000 1.016 116 T HN 0.072 nan 8.240 nan 0.000 0.554 117 D N 1.433 121.819 120.400 -0.023 0.000 2.723 117 D HA -0.182 4.458 4.640 0.000 0.000 0.236 117 D C 1.232 177.525 176.300 -0.013 0.000 1.138 117 D CA 1.152 55.149 54.000 -0.005 0.000 0.676 117 D CB -1.713 39.094 40.800 0.012 0.000 1.069 117 D HN 0.919 nan 8.370 nan 0.000 0.430 118 G N -1.070 107.712 108.800 -0.030 0.000 2.179 118 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 118 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 118 G C 1.210 176.097 174.900 -0.022 0.000 0.977 118 G CA 1.069 46.157 45.100 -0.021 0.000 0.641 118 G HN 0.931 nan 8.290 nan 0.000 0.533 119 A N -0.392 122.407 122.820 -0.036 0.000 1.855 119 A HA 0.430 4.750 4.320 0.000 0.000 0.215 119 A C 1.601 179.162 177.584 -0.038 0.000 1.191 119 A CA 2.118 54.139 52.037 -0.026 0.000 0.613 119 A CB -0.188 18.796 19.000 -0.027 0.000 0.829 119 A HN 1.534 nan 8.150 nan 0.000 0.442 120 M N 1.367 120.915 119.600 -0.087 0.000 2.135 120 M HA 0.425 4.906 4.480 0.000 0.000 0.345 120 M C -1.376 174.884 176.300 -0.067 0.000 1.340 120 M CA -0.523 54.723 55.300 -0.090 0.000 1.162 120 M CB 0.290 32.785 32.600 -0.175 0.000 1.570 120 M HN 0.135 nan 8.290 nan 0.000 0.454 121 D N 5.078 125.465 120.400 -0.022 0.000 2.473 121 D HA 0.220 4.860 4.640 0.000 0.000 0.253 121 D C 0.764 177.077 176.300 0.022 0.000 1.233 121 D CA -0.335 53.665 54.000 0.001 0.000 0.908 121 D CB 0.646 41.457 40.800 0.017 0.000 1.170 121 D HN 0.815 nan 8.370 nan 0.000 0.558 122 I N 0.913 121.495 120.570 0.020 0.000 3.083 122 I HA -0.021 4.149 4.170 0.000 0.000 0.273 122 I C 1.327 177.483 176.117 0.065 0.000 1.297 122 I CA 0.786 62.109 61.300 0.038 0.000 1.452 122 I CB -0.421 37.593 38.000 0.022 0.000 1.078 122 I HN 0.228 nan 8.210 nan 0.000 0.484 123 T N -1.206 113.388 114.554 0.066 0.000 3.163 123 T HA 0.185 4.535 4.350 0.000 0.000 0.252 123 T C 1.341 176.088 174.700 0.079 0.000 1.056 123 T CA 0.315 62.464 62.100 0.081 0.000 0.947 123 T CB -0.227 68.689 68.868 0.080 0.000 1.016 123 T HN 0.360 nan 8.240 nan 0.000 0.554 124 V N -1.332 118.628 119.914 0.077 0.000 3.592 124 V HA 0.377 4.497 4.120 0.000 0.000 0.272 124 V C 2.322 178.456 176.094 0.067 0.000 1.228 124 V CA 0.331 62.673 62.300 0.070 0.000 1.173 124 V CB -1.534 30.331 31.823 0.071 0.000 0.873 124 V HN 0.401 nan 8.190 nan 0.000 0.476 125 G N 1.717 110.581 108.800 0.107 0.000 2.703 125 G HA2 -0.267 3.693 3.960 0.000 0.000 0.222 125 G HA3 -0.267 3.693 3.960 0.000 0.000 0.222 125 G C -0.061 174.722 174.900 -0.195 0.000 1.183 125 G CA 1.704 46.855 45.100 0.085 0.000 0.775 125 G HN 0.628 nan 8.290 nan 0.000 0.615 126 P HA -0.014 nan 4.420 nan 0.000 0.216 126 P C 2.042 179.271 177.300 -0.117 0.000 1.150 126 P CA 0.735 63.723 63.100 -0.186 0.000 0.837 126 P CB -0.125 31.516 31.700 -0.099 0.000 0.786 127 L N -1.565 119.646 121.223 -0.019 0.000 2.156 127 L HA -0.100 4.240 4.340 0.000 0.000 0.208 127 L C 2.329 179.284 176.870 0.143 0.000 1.095 127 L CA 0.932 55.824 54.840 0.086 0.000 0.770 127 L CB -0.834 41.308 42.059 0.140 0.000 0.914 127 L HN -0.149 nan 8.230 nan 0.000 0.439 128 V N 0.153 120.110 119.914 0.072 0.000 2.295 128 V HA -0.271 3.849 4.120 0.000 0.000 0.246 128 V C 2.158 178.224 176.094 -0.046 0.000 1.049 128 V CA 1.847 64.201 62.300 0.091 0.000 1.024 128 V CB -0.640 31.239 31.823 0.093 0.000 0.648 128 V HN 0.509 nan 8.190 nan 0.000 0.447 129 N N 0.005 118.608 118.700 -0.162 0.000 2.244 129 N HA -0.117 4.623 4.740 0.000 0.000 0.183 129 N C 1.662 177.039 175.510 -0.220 0.000 1.016 129 N CA 1.126 54.037 53.050 -0.231 0.000 0.866 129 N CB -0.415 37.852 38.487 -0.366 0.000 0.980 129 N HN 0.393 nan 8.380 nan 0.000 0.430 130 L N -0.346 120.749 121.223 -0.214 0.000 1.994 130 L HA -0.044 4.296 4.340 0.000 0.000 0.208 130 L C 1.582 178.193 176.870 -0.432 0.000 1.071 130 L CA 1.534 56.189 54.840 -0.308 0.000 0.745 130 L CB -0.591 41.274 42.059 -0.324 0.000 0.892 130 L HN 0.133 nan 8.230 nan 0.000 0.431 131 W N 0.065 121.098 121.300 -0.445 0.000 2.937 131 W HA 0.290 4.950 4.660 0.000 0.000 0.245 131 W C 1.569 177.560 176.519 -0.880 0.000 1.306 131 W CA 0.789 57.687 57.345 -0.745 0.000 1.470 131 W CB -0.365 28.410 29.460 -1.142 0.000 1.132 131 W HN 0.389 nan 8.180 nan 0.000 0.675 132 G N -0.338 108.221 108.800 -0.401 0.000 2.225 132 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 132 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 132 G C 0.145 174.984 174.900 -0.102 0.000 1.060 132 G CA 0.005 44.967 45.100 -0.230 0.000 0.833 132 G HN 0.198 nan 8.290 nan 0.000 0.498 133 F N 0.553 120.491 119.950 -0.020 0.000 2.776 133 F HA 0.371 4.898 4.527 0.000 0.000 0.300 133 F C 1.944 177.802 175.800 0.097 0.000 1.116 133 F CA -0.147 57.837 58.000 -0.025 0.000 1.375 133 F CB -0.116 38.816 39.000 -0.113 0.000 1.109 133 F HN 0.371 nan 8.300 nan 0.000 0.585 134 G N 0.776 109.668 108.800 0.153 0.000 2.773 134 G HA2 0.241 4.201 3.960 0.000 0.000 0.186 134 G HA3 0.241 4.201 3.960 0.000 0.000 0.186 134 G C -1.411 173.432 174.900 -0.096 0.000 1.411 134 G CA -0.312 44.780 45.100 -0.012 0.000 1.054 134 G HN -0.052 nan 8.290 nan 0.000 0.579 135 P HA 0.109 nan 4.420 nan 0.000 0.231 135 P C -0.241 177.025 177.300 -0.058 0.000 1.168 135 P CA 0.349 63.316 63.100 -0.222 0.000 0.779 135 P CB 0.167 31.628 31.700 -0.398 0.000 0.844 136 D N 0.624 120.970 120.400 -0.090 0.000 2.363 136 D HA 0.100 4.740 4.640 0.000 0.000 0.240 136 D C 0.617 176.894 176.300 -0.038 0.000 1.236 136 D CA 0.025 53.984 54.000 -0.068 0.000 0.927 136 D CB 0.273 41.004 40.800 -0.115 0.000 1.150 136 D HN -0.186 nan 8.370 nan 0.000 0.458 137 R N 1.212 121.687 120.500 -0.042 0.000 2.522 137 R HA 0.007 4.347 4.340 0.000 0.000 0.284 137 R C -0.552 175.718 176.300 -0.051 0.000 1.032 137 R CA -0.075 56.005 56.100 -0.033 0.000 1.049 137 R CB 0.165 30.443 30.300 -0.036 0.000 0.956 137 R HN 0.237 nan 8.270 nan 0.000 0.422 138 Q N 6.126 125.907 119.800 -0.031 0.000 2.274 138 Q HA 0.125 4.466 4.340 0.000 0.000 0.280 138 Q C -1.930 174.026 176.000 -0.073 0.000 1.047 138 Q CA -1.004 54.772 55.803 -0.044 0.000 0.907 138 Q CB 0.618 29.352 28.738 -0.007 0.000 1.171 138 Q HN 0.473 nan 8.270 nan 0.000 0.381 139 P HA -0.068 nan 4.420 nan 0.000 0.266 139 P C -0.046 177.194 177.300 -0.100 0.000 1.195 139 P CA 0.337 63.360 63.100 -0.129 0.000 0.768 139 P CB 0.706 32.286 31.700 -0.200 0.000 0.838 140 L N 0.869 122.045 121.223 -0.079 0.000 2.093 140 L HA -0.018 4.322 4.340 0.000 0.000 0.208 140 L C 1.495 178.290 176.870 -0.125 0.000 1.085 140 L CA 1.262 56.060 54.840 -0.070 0.000 0.755 140 L CB -0.660 41.391 42.059 -0.013 0.000 0.904 140 L HN 0.508 nan 8.230 nan 0.000 0.435 141 H N -1.433 117.575 119.070 -0.104 0.000 2.928 141 H HA 0.354 4.910 4.556 0.000 0.000 0.371 141 H C -0.844 174.388 175.328 -0.160 0.000 1.186 141 H CA -1.166 54.819 56.048 -0.105 0.000 1.134 141 H CB 2.847 32.552 29.762 -0.094 0.000 1.824 141 H HN -0.141 nan 8.280 nan 0.000 0.554 142 I N 3.995 124.576 120.570 0.017 0.000 2.668 142 I HA 0.037 4.207 4.170 0.000 0.000 0.285 142 I C -1.960 174.016 176.117 -0.234 0.000 1.168 142 I CA -0.962 60.270 61.300 -0.113 0.000 1.424 142 I CB 0.486 38.495 38.000 0.015 0.000 1.377 142 I HN 0.287 nan 8.210 nan 0.000 0.560 143 P HA -0.039 nan 4.420 nan 0.000 0.259 143 P C -0.659 176.465 177.300 -0.292 0.000 1.163 143 P CA 0.122 62.902 63.100 -0.534 0.000 0.760 143 P CB 0.066 31.153 31.700 -1.021 0.000 0.762 144 T N 1.694 116.128 114.554 -0.200 0.000 2.899 144 T HA 0.200 4.550 4.350 0.000 0.000 0.295 144 T C -1.721 172.924 174.700 -0.092 0.000 1.033 144 T CA -1.675 60.352 62.100 -0.121 0.000 1.084 144 T CB 0.403 69.206 68.868 -0.108 0.000 0.979 144 T HN 0.141 nan 8.240 nan 0.000 0.532 145 P HA -0.099 nan 4.420 nan 0.000 0.217 145 P C 1.561 178.842 177.300 -0.032 0.000 1.148 145 P CA 1.520 64.607 63.100 -0.021 0.000 0.828 145 P CB -0.247 31.448 31.700 -0.010 0.000 0.783 146 A N 0.438 123.229 122.820 -0.048 0.000 1.897 146 A HA -0.216 4.104 4.320 0.000 0.000 0.215 146 A C 2.208 179.755 177.584 -0.060 0.000 1.181 146 A CA 1.562 53.570 52.037 -0.048 0.000 0.620 146 A CB -1.195 17.775 19.000 -0.051 0.000 0.821 146 A HN 0.360 nan 8.150 nan 0.000 0.443 147 Q N -0.586 119.162 119.800 -0.087 0.000 2.378 147 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 147 Q C 1.740 177.673 176.000 -0.111 0.000 0.954 147 Q CA 0.975 56.714 55.803 -0.108 0.000 0.901 147 Q CB -0.386 28.268 28.738 -0.140 0.000 0.981 147 Q HN 0.633 nan 8.270 nan 0.000 0.483 148 I N 1.845 122.359 120.570 -0.093 0.000 2.252 148 I HA -0.229 3.941 4.170 0.000 0.000 0.245 148 I C 1.344 177.454 176.117 -0.011 0.000 1.102 148 I CA 1.202 62.478 61.300 -0.041 0.000 1.385 148 I CB -0.173 37.841 38.000 0.024 0.000 1.064 148 I HN 0.124 nan 8.210 nan 0.000 0.414 149 D N 1.171 121.561 120.400 -0.016 0.000 2.144 149 D HA -0.132 4.508 4.640 0.000 0.000 0.199 149 D C 2.251 178.539 176.300 -0.020 0.000 0.984 149 D CA 1.454 55.449 54.000 -0.008 0.000 0.834 149 D CB -0.194 40.600 40.800 -0.010 0.000 0.955 149 D HN 0.325 nan 8.370 nan 0.000 0.465 150 A N 0.795 123.592 122.820 -0.038 0.000 1.933 150 A HA 0.001 4.321 4.320 0.000 0.000 0.218 150 A C 2.261 179.814 177.584 -0.051 0.000 1.175 150 A CA 1.996 54.005 52.037 -0.047 0.000 0.628 150 A CB -0.562 18.402 19.000 -0.060 0.000 0.814 150 A HN 0.236 nan 8.150 nan 0.000 0.444 151 A N -0.371 122.418 122.820 -0.053 0.000 1.929 151 A HA -0.051 4.269 4.320 0.000 0.000 0.216 151 A C 2.069 179.639 177.584 -0.024 0.000 1.176 151 A CA 1.538 53.544 52.037 -0.051 0.000 0.628 151 A CB -0.331 18.635 19.000 -0.057 0.000 0.816 151 A HN 0.500 nan 8.150 nan 0.000 0.444 152 K N -0.144 120.255 120.400 -0.003 0.000 2.147 152 K HA -0.041 4.279 4.320 0.000 0.000 0.205 152 K C 2.046 178.648 176.600 0.004 0.000 1.049 152 K CA 1.003 57.298 56.287 0.014 0.000 0.936 152 K CB -0.261 32.256 32.500 0.027 0.000 0.722 152 K HN 0.433 nan 8.250 nan 0.000 0.446 153 A N 1.319 124.131 122.820 -0.012 0.000 2.172 153 A HA -0.116 4.204 4.320 0.000 0.000 0.216 153 A C 1.274 178.819 177.584 -0.064 0.000 1.154 153 A CA 1.162 53.187 52.037 -0.020 0.000 0.701 153 A CB -0.074 18.912 19.000 -0.023 0.000 0.789 153 A HN 0.162 nan 8.150 nan 0.000 0.465 154 K N 0.062 120.417 120.400 -0.075 0.000 2.493 154 K HA 0.160 4.480 4.320 0.000 0.000 0.207 154 K C -0.703 175.829 176.600 -0.114 0.000 1.033 154 K CA 0.071 56.286 56.287 -0.120 0.000 1.161 154 K CB 0.407 32.854 32.500 -0.088 0.000 0.873 154 K HN 0.236 nan 8.250 nan 0.000 0.491 155 T N 0.256 114.768 114.554 -0.070 0.000 2.893 155 T HA 0.649 4.999 4.350 0.000 0.000 0.291 155 T C -0.553 174.214 174.700 0.110 0.000 1.028 155 T CA -0.769 61.337 62.100 0.009 0.000 0.995 155 T CB 2.042 70.930 68.868 0.034 0.000 1.051 155 T HN 0.320 nan 8.240 nan 0.000 0.470 156 G N 1.295 110.206 108.800 0.186 0.000 2.146 156 G HA2 0.242 4.202 3.960 0.000 0.000 0.261 156 G HA3 0.242 4.202 3.960 0.000 0.000 0.261 156 G C 0.147 175.171 174.900 0.207 0.000 1.745 156 G CA -0.889 44.376 45.100 0.276 0.000 0.905 156 G HN 0.714 nan 8.290 nan 0.000 0.746 157 L N 1.443 122.723 121.223 0.095 0.000 2.201 157 L HA -0.088 4.252 4.340 0.000 0.000 0.212 157 L C 3.092 179.981 176.870 0.031 0.000 1.105 157 L CA 1.550 56.424 54.840 0.056 0.000 0.775 157 L CB -0.031 42.041 42.059 0.021 0.000 0.913 157 L HN 0.771 nan 8.230 nan 0.000 0.440 158 Q N -0.711 119.074 119.800 -0.025 0.000 2.436 158 Q HA -0.187 4.153 4.340 0.000 0.000 0.209 158 Q C 1.303 177.208 176.000 -0.159 0.000 0.965 158 Q CA 1.313 57.049 55.803 -0.111 0.000 0.910 158 Q CB -0.444 28.187 28.738 -0.178 0.000 0.980 158 Q HN 0.595 nan 8.270 nan 0.000 0.491 159 H N -0.216 118.870 119.070 0.026 0.000 2.548 159 H HA 0.237 4.793 4.556 0.000 0.000 0.268 159 H C 0.081 175.439 175.328 0.050 0.000 0.975 159 H CA 0.139 56.206 56.048 0.031 0.000 1.195 159 H CB 0.654 30.431 29.762 0.024 0.000 1.397 159 H HN 0.153 nan 8.280 nan 0.000 0.572 160 L N 1.691 122.999 121.223 0.142 0.000 2.381 160 L HA 0.306 4.646 4.340 0.000 0.000 0.268 160 L C -0.712 176.205 176.870 0.078 0.000 0.997 160 L CA -0.594 54.324 54.840 0.129 0.000 0.818 160 L CB 2.112 44.249 42.059 0.130 0.000 1.310 160 L HN 0.156 nan 8.230 nan 0.000 0.416 161 Q N 2.748 122.595 119.800 0.077 0.000 2.462 161 Q HA 0.756 5.096 4.340 0.000 0.000 0.285 161 Q C -2.032 173.998 176.000 0.049 0.000 1.035 161 Q CA -1.068 54.767 55.803 0.053 0.000 0.799 161 Q CB 2.207 30.975 28.738 0.051 0.000 1.452 161 Q HN 0.377 nan 8.270 nan 0.000 0.404 162 V N 2.113 122.050 119.914 0.039 0.000 2.513 162 V HA 0.544 4.664 4.120 0.000 0.000 0.299 162 V C -0.536 175.601 176.094 0.072 0.000 1.035 162 V CA -0.625 61.700 62.300 0.042 0.000 0.889 162 V CB 1.525 33.355 31.823 0.011 0.000 0.988 162 V HN 0.683 nan 8.190 nan 0.000 0.440 163 I N 3.815 124.458 120.570 0.122 0.000 2.389 163 I HA 0.452 4.622 4.170 0.000 0.000 0.288 163 I C -0.803 175.414 176.117 0.167 0.000 0.999 163 I CA -0.362 61.033 61.300 0.158 0.000 1.129 163 I CB 1.690 39.816 38.000 0.210 0.000 1.288 163 I HN 0.507 nan 8.210 nan 0.000 0.444 164 D N 6.986 127.453 120.400 0.111 0.000 2.192 164 D HA 0.588 5.228 4.640 0.000 0.000 0.246 164 D C -0.284 176.075 176.300 0.098 0.000 1.042 164 D CA -0.434 53.613 54.000 0.078 0.000 0.847 164 D CB 2.316 43.138 40.800 0.038 0.000 1.186 164 D HN 0.414 nan 8.370 nan 0.000 0.461 165 R N 0.015 120.571 120.500 0.095 0.000 2.885 165 R HA 0.696 5.036 4.340 0.000 0.000 0.260 165 R C -0.907 175.432 176.300 0.065 0.000 1.107 165 R CA -1.025 55.141 56.100 0.111 0.000 0.978 165 R CB 1.500 31.922 30.300 0.203 0.000 1.227 165 R HN 0.399 nan 8.270 nan 0.000 0.473 166 A N 0.728 123.590 122.820 0.069 0.000 2.410 166 A HA 0.463 4.783 4.320 0.000 0.000 0.292 166 A C 0.979 178.569 177.584 0.010 0.000 1.232 166 A CA 0.837 52.892 52.037 0.031 0.000 0.893 166 A CB -0.776 18.244 19.000 0.034 0.000 1.131 166 A HN 0.918 nan 8.150 nan 0.000 0.530 167 G N 1.835 110.580 108.800 -0.091 0.000 2.217 167 G HA2 -0.167 3.793 3.960 0.000 0.000 0.246 167 G HA3 -0.167 3.793 3.960 0.000 0.000 0.246 167 G C 0.144 174.699 174.900 -0.575 0.000 0.990 167 G CA 0.374 45.301 45.100 -0.289 0.000 0.627 167 G HN 1.020 nan 8.290 nan 0.000 0.522 168 H N -0.253 118.754 119.070 -0.105 0.000 2.851 168 H HA 0.674 5.230 4.556 0.000 0.000 0.372 168 H C -0.640 174.483 175.328 -0.342 0.000 1.158 168 H CA -0.330 55.564 56.048 -0.256 0.000 1.159 168 H CB 1.995 31.642 29.762 -0.193 0.000 1.757 168 H HN 0.315 nan 8.280 nan 0.000 0.546 169 Q N 1.090 120.585 119.800 -0.509 0.000 2.416 169 Q HA 0.577 4.917 4.340 0.000 0.000 0.281 169 Q C -1.472 174.080 176.000 -0.746 0.000 1.067 169 Q CA -0.562 54.991 55.803 -0.416 0.000 0.809 169 Q CB 2.583 31.197 28.738 -0.206 0.000 1.418 169 Q HN 0.388 nan 8.270 nan 0.000 0.411 170 F N 0.101 120.058 119.950 0.012 0.000 2.601 170 F HA 0.593 5.120 4.527 0.000 0.000 0.309 170 F C -0.846 174.951 175.800 -0.005 0.000 1.089 170 F CA -0.898 57.114 58.000 0.019 0.000 0.940 170 F CB 1.422 40.448 39.000 0.042 0.000 1.273 170 F HN 0.219 nan 8.300 nan 0.000 0.450 171 L N 2.009 123.330 121.223 0.162 0.000 2.322 171 L HA 0.625 4.965 4.340 0.000 0.000 0.279 171 L C -0.706 176.271 176.870 0.179 0.000 1.036 171 L CA -0.653 54.182 54.840 -0.009 0.000 0.807 171 L CB 1.957 43.717 42.059 -0.499 0.000 1.226 171 L HN 0.629 nan 8.230 nan 0.000 0.433 172 Q N 3.054 122.963 119.800 0.181 0.000 2.305 172 Q HA 0.425 4.765 4.340 0.000 0.000 0.271 172 Q C -1.590 174.561 176.000 0.251 0.000 1.046 172 Q CA -0.863 55.089 55.803 0.249 0.000 0.798 172 Q CB 2.497 31.327 28.738 0.155 0.000 1.286 172 Q HN 0.617 nan 8.270 nan 0.000 0.435 173 K N 1.203 121.764 120.400 0.269 0.000 2.267 173 K HA 0.438 4.758 4.320 0.000 0.000 0.246 173 K C -0.652 176.015 176.600 0.112 0.000 0.954 173 K CA -0.713 55.684 56.287 0.183 0.000 0.824 173 K CB 1.548 34.120 32.500 0.121 0.000 1.167 173 K HN 0.524 nan 8.250 nan 0.000 0.431 174 D N 1.411 121.885 120.400 0.124 0.000 2.440 174 D HA 0.122 4.762 4.640 0.000 0.000 0.216 174 D C -0.550 175.814 176.300 0.106 0.000 1.150 174 D CA -0.250 53.814 54.000 0.107 0.000 0.832 174 D CB 0.124 40.988 40.800 0.107 0.000 0.992 174 D HN 0.301 nan 8.370 nan 0.000 0.502 175 L N 0.622 121.873 121.223 0.047 0.000 2.446 175 L HA 0.415 4.755 4.340 0.000 0.000 0.268 175 L C -2.114 174.687 176.870 -0.113 0.000 0.975 175 L CA -1.898 52.906 54.840 -0.060 0.000 0.848 175 L CB 2.429 44.344 42.059 -0.241 0.000 1.225 175 L HN -0.334 nan 8.230 nan 0.000 0.410 176 P HA -0.142 nan 4.420 nan 0.000 0.216 176 P C 0.215 177.411 177.300 -0.174 0.000 1.153 176 P CA 1.308 64.323 63.100 -0.141 0.000 0.858 176 P CB 0.091 31.733 31.700 -0.097 0.000 0.789 177 D N -1.428 118.891 120.400 -0.136 0.000 2.370 177 D HA 0.042 4.682 4.640 0.000 0.000 0.230 177 D C 0.357 176.595 176.300 -0.104 0.000 1.143 177 D CA -0.421 53.512 54.000 -0.113 0.000 0.834 177 D CB -1.015 39.737 40.800 -0.080 0.000 0.944 177 D HN 0.056 nan 8.370 nan 0.000 0.504 178 L N 0.877 122.011 121.223 -0.147 0.000 2.485 178 L HA 0.198 4.538 4.340 0.000 0.000 0.275 178 L C -0.977 175.853 176.870 -0.066 0.000 1.207 178 L CA 0.058 54.833 54.840 -0.107 0.000 0.855 178 L CB 0.408 42.402 42.059 -0.110 0.000 1.114 178 L HN 0.117 nan 8.230 nan 0.000 0.485 179 Y N 4.466 124.693 120.300 -0.121 0.000 2.402 179 Y HA 0.475 5.025 4.550 0.000 0.000 0.325 179 Y C -0.818 175.053 175.900 -0.048 0.000 1.009 179 Y CA -0.883 57.150 58.100 -0.112 0.000 1.278 179 Y CB 1.223 39.616 38.460 -0.111 0.000 1.105 179 Y HN 0.324 nan 8.280 nan 0.000 0.476 180 V N 5.287 125.167 119.914 -0.057 0.000 2.488 180 V HA 0.194 4.314 4.120 0.000 0.000 0.277 180 V C -0.381 175.724 176.094 0.019 0.000 1.046 180 V CA -0.168 62.150 62.300 0.030 0.000 0.986 180 V CB 1.194 33.057 31.823 0.067 0.000 0.989 180 V HN 0.652 nan 8.190 nan 0.000 0.475 181 D N 4.117 124.573 120.400 0.094 0.000 2.481 181 D HA 0.404 5.044 4.640 0.000 0.000 0.246 181 D C 0.085 176.426 176.300 0.068 0.000 1.109 181 D CA -0.371 53.694 54.000 0.108 0.000 0.845 181 D CB 1.711 42.611 40.800 0.166 0.000 1.160 181 D HN 0.404 nan 8.370 nan 0.000 0.534 182 L N 2.632 123.885 121.223 0.051 0.000 2.818 182 L HA 0.153 4.493 4.340 0.000 0.000 0.243 182 L C 1.840 178.751 176.870 0.068 0.000 1.185 182 L CA -0.160 54.704 54.840 0.039 0.000 0.988 182 L CB 0.167 42.227 42.059 0.003 0.000 1.292 182 L HN 0.247 nan 8.230 nan 0.000 0.519 183 S N -0.255 115.504 115.700 0.098 0.000 2.374 183 S HA -0.227 4.243 4.470 0.000 0.000 0.227 183 S C 1.900 176.560 174.600 0.100 0.000 1.037 183 S CA 2.221 60.495 58.200 0.124 0.000 1.024 183 S CB -0.130 63.166 63.200 0.160 0.000 0.861 183 S HN 0.462 nan 8.310 nan 0.000 0.456 184 T N 0.119 114.722 114.554 0.081 0.000 3.219 184 T HA 0.253 4.603 4.350 0.000 0.000 0.249 184 T C 0.835 175.576 174.700 0.068 0.000 1.099 184 T CA 0.351 62.492 62.100 0.070 0.000 0.988 184 T CB -0.023 68.877 68.868 0.054 0.000 0.999 184 T HN 0.149 nan 8.240 nan 0.000 0.550 185 V N -1.076 118.882 119.914 0.073 0.000 3.356 185 V HA 0.362 4.482 4.120 0.000 0.000 0.274 185 V C 2.126 178.286 176.094 0.109 0.000 1.631 185 V CA 0.703 63.051 62.300 0.080 0.000 1.025 185 V CB 0.287 32.140 31.823 0.051 0.000 0.840 185 V HN 0.451 nan 8.190 nan 0.000 0.419 186 G N 0.260 109.124 108.800 0.106 0.000 2.421 186 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 186 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 186 G C 1.128 176.129 174.900 0.168 0.000 1.171 186 G CA 1.297 46.478 45.100 0.134 0.000 0.775 186 G HN 0.543 nan 8.290 nan 0.000 0.543 187 E N 0.358 120.634 120.200 0.127 0.000 2.077 187 E HA 0.013 4.363 4.350 0.000 0.000 0.193 187 E C 2.673 179.336 176.600 0.104 0.000 0.989 187 E CA 0.981 57.447 56.400 0.110 0.000 0.800 187 E CB -0.632 29.122 29.700 0.089 0.000 0.746 187 E HN 0.335 nan 8.360 nan 0.000 0.452 188 G N 0.236 109.105 108.800 0.114 0.000 2.491 188 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 188 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 188 G C 1.512 176.479 174.900 0.112 0.000 1.180 188 G CA 1.184 46.349 45.100 0.108 0.000 0.774 188 G HN 0.345 nan 8.290 nan 0.000 0.562 189 Y N 2.094 122.422 120.300 0.046 0.000 2.128 189 Y HA -0.044 4.506 4.550 0.000 0.000 0.284 189 Y C 2.948 178.885 175.900 0.062 0.000 1.154 189 Y CA 1.655 59.778 58.100 0.038 0.000 1.149 189 Y CB -0.592 37.877 38.460 0.016 0.000 0.976 189 Y HN 0.263 nan 8.280 nan 0.000 0.505 190 A N 0.721 123.553 122.820 0.021 0.000 1.917 190 A HA -0.206 4.114 4.320 0.000 0.000 0.219 190 A C 2.440 179.942 177.584 -0.137 0.000 1.182 190 A CA 2.338 54.343 52.037 -0.053 0.000 0.633 190 A CB -1.594 17.446 19.000 0.067 0.000 0.819 190 A HN 0.680 nan 8.150 nan 0.000 0.448 191 A N -0.190 122.584 122.820 -0.077 0.000 1.873 191 A HA -0.161 4.159 4.320 0.000 0.000 0.215 191 A C 1.826 179.343 177.584 -0.112 0.000 1.186 191 A CA 1.736 53.729 52.037 -0.074 0.000 0.616 191 A CB -0.596 18.396 19.000 -0.013 0.000 0.823 191 A HN 0.475 nan 8.150 nan 0.000 0.442 192 D N -1.216 119.114 120.400 -0.117 0.000 2.123 192 D HA -0.190 4.450 4.640 0.000 0.000 0.196 192 D C 1.717 177.920 176.300 -0.161 0.000 0.992 192 D CA 1.598 55.531 54.000 -0.112 0.000 0.833 192 D CB -0.573 40.176 40.800 -0.085 0.000 0.954 192 D HN 0.764 nan 8.370 nan 0.000 0.455 193 H N -0.297 118.494 119.070 -0.464 0.000 2.457 193 H HA -0.064 4.492 4.556 0.000 0.000 0.294 193 H C 2.066 177.202 175.328 -0.321 0.000 1.064 193 H CA 0.262 56.028 56.048 -0.470 0.000 1.330 193 H CB 0.189 29.478 29.762 -0.787 0.000 1.395 193 H HN 0.003 nan 8.280 nan 0.000 0.541 194 L N 0.589 121.618 121.223 -0.323 0.000 2.240 194 L HA 0.022 4.362 4.340 0.000 0.000 0.211 194 L C 2.588 179.222 176.870 -0.392 0.000 1.106 194 L CA 1.393 56.006 54.840 -0.377 0.000 0.793 194 L CB -0.622 41.249 42.059 -0.313 0.000 0.927 194 L HN 0.286 nan 8.230 nan 0.000 0.446 195 A N -0.820 121.805 122.820 -0.325 0.000 1.930 195 A HA -0.191 4.129 4.320 0.000 0.000 0.217 195 A C 2.417 179.778 177.584 -0.371 0.000 1.175 195 A CA 1.422 53.203 52.037 -0.428 0.000 0.627 195 A CB -0.400 18.558 19.000 -0.070 0.000 0.815 195 A HN 0.343 nan 8.150 nan 0.000 0.443 196 R N -1.078 119.296 120.500 -0.209 0.000 2.096 196 R HA -0.072 4.268 4.340 0.000 0.000 0.235 196 R C 2.014 178.197 176.300 -0.194 0.000 1.127 196 R CA 1.281 57.299 56.100 -0.136 0.000 0.968 196 R CB -0.456 29.822 30.300 -0.036 0.000 0.861 196 R HN 0.505 nan 8.270 nan 0.000 0.440 197 L N 0.032 121.079 121.223 -0.293 0.000 2.046 197 L HA -0.156 4.184 4.340 0.000 0.000 0.208 197 L C 1.767 178.476 176.870 -0.268 0.000 1.077 197 L CA 1.745 56.410 54.840 -0.292 0.000 0.747 197 L CB -0.268 41.569 42.059 -0.371 0.000 0.896 197 L HN 0.158 nan 8.230 nan 0.000 0.432 198 M N -0.589 118.784 119.600 -0.378 0.000 2.082 198 M HA -0.253 4.227 4.480 0.000 0.000 0.258 198 M C 2.215 178.399 176.300 -0.194 0.000 1.069 198 M CA 1.802 56.876 55.300 -0.377 0.000 1.102 198 M CB -1.336 30.765 32.600 -0.831 0.000 1.336 198 M HN 0.334 nan 8.290 nan 0.000 0.404 199 E N -0.339 119.767 120.200 -0.158 0.000 2.150 199 E HA -0.172 4.178 4.350 0.000 0.000 0.193 199 E C 2.159 178.734 176.600 -0.041 0.000 0.985 199 E CA 0.771 57.150 56.400 -0.035 0.000 0.814 199 E CB -0.040 29.664 29.700 0.007 0.000 0.752 199 E HN 0.457 nan 8.360 nan 0.000 0.466 200 Q N 0.405 120.160 119.800 -0.074 0.000 2.226 200 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 200 Q C 1.176 177.143 176.000 -0.055 0.000 0.975 200 Q CA 0.929 56.695 55.803 -0.062 0.000 0.866 200 Q CB 0.145 28.835 28.738 -0.080 0.000 0.915 200 Q HN 0.317 nan 8.270 nan 0.000 0.440 201 E N -0.576 119.583 120.200 -0.068 0.000 2.444 201 E HA 0.157 4.507 4.350 0.000 0.000 0.191 201 E C 0.515 177.100 176.600 -0.025 0.000 1.041 201 E CA 0.315 56.684 56.400 -0.052 0.000 0.883 201 E CB 0.488 30.145 29.700 -0.072 0.000 1.024 201 E HN 0.427 nan 8.360 nan 0.000 0.470 202 G N 1.846 110.638 108.800 -0.012 0.000 2.182 202 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 202 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 202 G C 0.098 175.018 174.900 0.034 0.000 1.042 202 G CA 0.023 45.130 45.100 0.011 0.000 0.775 202 G HN 0.259 nan 8.290 nan 0.000 0.501 203 I N 0.149 120.746 120.570 0.046 0.000 2.382 203 I HA 0.565 4.735 4.170 0.000 0.000 0.286 203 I C 1.186 177.421 176.117 0.197 0.000 1.002 203 I CA -0.212 61.151 61.300 0.106 0.000 1.135 203 I CB 1.647 39.701 38.000 0.091 0.000 1.288 203 I HN 0.121 nan 8.210 nan 0.000 0.448 204 A N 6.903 129.834 122.820 0.185 0.000 1.997 204 A HA 0.182 4.502 4.320 0.000 0.000 0.212 204 A C 0.877 178.564 177.584 0.171 0.000 1.178 204 A CA 0.442 52.586 52.037 0.178 0.000 0.698 204 A CB 0.201 19.260 19.000 0.098 0.000 0.842 204 A HN 0.684 nan 8.150 nan 0.000 0.458 205 R N -0.133 120.489 120.500 0.204 0.000 2.360 205 R HA 0.604 4.944 4.340 0.000 0.000 0.318 205 R C -1.438 175.093 176.300 0.386 0.000 0.950 205 R CA -0.487 55.740 56.100 0.212 0.000 0.837 205 R CB 0.604 31.025 30.300 0.203 0.000 1.165 205 R HN 0.429 nan 8.270 nan 0.000 0.458 206 Y N 0.086 120.540 120.300 0.257 0.000 2.638 206 Y HA 0.701 5.251 4.550 0.000 0.000 0.335 206 Y C -1.890 173.477 175.900 -0.889 0.000 1.155 206 Y CA -1.680 56.329 58.100 -0.151 0.000 1.046 206 Y CB 1.530 39.915 38.460 -0.124 0.000 1.303 206 Y HN 0.487 nan 8.280 nan 0.000 0.460 207 L N 2.012 122.704 121.223 -0.884 0.000 2.410 207 L HA 0.886 5.226 4.340 0.000 0.000 0.270 207 L C -1.832 174.878 176.870 -0.267 0.000 0.983 207 L CA -0.652 53.696 54.840 -0.820 0.000 0.822 207 L CB 2.011 43.352 42.059 -1.198 0.000 1.285 207 L HN 0.712 nan 8.230 nan 0.000 0.409 208 V N 3.460 123.309 119.914 -0.109 0.000 2.656 208 V HA 0.804 4.924 4.120 0.000 0.000 0.307 208 V C -0.696 175.384 176.094 -0.022 0.000 1.051 208 V CA -0.372 61.898 62.300 -0.049 0.000 0.893 208 V CB 2.134 33.915 31.823 -0.069 0.000 0.999 208 V HN 0.795 nan 8.190 nan 0.000 0.426 209 S N 3.339 119.054 115.700 0.025 0.000 2.566 209 S HA 0.761 5.231 4.470 0.000 0.000 0.273 209 S C -1.607 173.057 174.600 0.107 0.000 1.157 209 S CA -0.396 57.834 58.200 0.049 0.000 0.938 209 S CB 1.725 64.949 63.200 0.040 0.000 1.087 209 S HN 0.492 nan 8.310 nan 0.000 0.474 210 V N 4.929 124.895 119.914 0.088 0.000 2.447 210 V HA 0.743 4.863 4.120 0.000 0.000 0.292 210 V C 1.144 177.293 176.094 0.091 0.000 1.021 210 V CA 0.384 62.756 62.300 0.120 0.000 0.850 210 V CB 0.442 32.321 31.823 0.094 0.000 1.005 210 V HN 1.450 nan 8.190 nan 0.000 0.426 211 G N 5.031 113.883 108.800 0.088 0.000 2.565 211 G HA2 -0.210 3.750 3.960 0.000 0.000 0.295 211 G HA3 -0.210 3.750 3.960 0.000 0.000 0.295 211 G C 0.961 175.891 174.900 0.050 0.000 1.165 211 G CA 0.507 45.642 45.100 0.059 0.000 0.977 211 G HN 1.556 nan 8.290 nan 0.000 0.546 212 G N 0.766 109.597 108.800 0.051 0.000 3.189 212 G HA2 0.657 4.617 3.960 0.000 0.000 0.225 212 G HA3 0.657 4.617 3.960 0.000 0.000 0.225 212 G C 0.471 175.406 174.900 0.059 0.000 1.159 212 G CA 1.403 46.534 45.100 0.052 0.000 0.763 212 G HN 1.750 nan 8.290 nan 0.000 0.549 213 A N 0.056 122.911 122.820 0.059 0.000 2.312 213 A HA 0.859 5.179 4.320 0.000 0.000 0.328 213 A C -1.061 176.549 177.584 0.043 0.000 1.158 213 A CA -0.559 51.512 52.037 0.057 0.000 0.821 213 A CB 1.491 20.530 19.000 0.064 0.000 1.170 213 A HN 0.453 nan 8.150 nan 0.000 0.490 214 L N 1.059 122.301 121.223 0.033 0.000 2.505 214 L HA 0.712 5.052 4.340 0.000 0.000 0.259 214 L C -0.563 176.312 176.870 0.008 0.000 0.952 214 L CA -0.061 54.788 54.840 0.015 0.000 0.840 214 L CB 2.209 44.275 42.059 0.012 0.000 1.358 214 L HN 0.830 nan 8.230 nan 0.000 0.409 215 S N 1.281 116.981 115.700 -0.001 0.000 2.556 215 S HA 0.926 5.396 4.470 0.000 0.000 0.271 215 S C -1.342 173.251 174.600 -0.012 0.000 1.135 215 S CA 0.138 58.347 58.200 0.015 0.000 0.858 215 S CB 1.873 65.101 63.200 0.048 0.000 1.114 215 S HN 0.917 nan 8.310 nan 0.000 0.468 216 S N 2.475 118.145 115.700 -0.051 0.000 2.671 216 S HA 0.842 5.312 4.470 0.000 0.000 0.277 216 S C -1.123 173.265 174.600 -0.353 0.000 1.165 216 S CA -0.962 57.078 58.200 -0.266 0.000 0.822 216 S CB 1.897 64.935 63.200 -0.271 0.000 1.150 216 S HN 0.937 nan 8.310 nan 0.000 0.479 217 R N -0.339 119.820 120.500 -0.569 0.000 2.561 217 R HA 0.555 4.895 4.340 0.000 0.000 0.266 217 R C 0.280 176.546 176.300 -0.056 0.000 1.091 217 R CA 0.546 56.407 56.100 -0.398 0.000 0.927 217 R CB 1.155 31.000 30.300 -0.759 0.000 1.240 217 R HN 1.991 nan 8.270 nan 0.000 0.449 218 G N 2.837 111.654 108.800 0.028 0.000 2.598 218 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 218 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 218 G C -0.685 174.221 174.900 0.009 0.000 1.302 218 G CA 0.014 45.141 45.100 0.045 0.000 0.903 218 G HN 0.445 nan 8.290 nan 0.000 0.575 219 M N 1.403 120.924 119.600 -0.132 0.000 2.598 219 M HA 0.387 4.867 4.480 0.000 0.000 0.317 219 M C 0.755 176.637 176.300 -0.697 0.000 1.201 219 M CA -0.960 54.103 55.300 -0.394 0.000 0.971 219 M CB 1.313 33.765 32.600 -0.246 0.000 1.657 219 M HN 0.948 nan 8.290 nan 0.000 0.470 220 N N 1.231 119.255 118.700 -1.126 0.000 2.328 220 N HA 0.286 5.026 4.740 0.000 0.000 0.277 220 N C 0.836 176.060 175.510 -0.478 0.000 1.286 220 N CA 0.136 52.471 53.050 -1.193 0.000 0.949 220 N CB -0.225 37.506 38.487 -1.260 0.000 1.136 220 N HN 0.667 nan 8.380 nan 0.000 0.550 221 A N -1.223 121.416 122.820 -0.302 0.000 1.978 221 A HA -0.185 4.135 4.320 0.000 0.000 0.220 221 A C 1.838 179.342 177.584 -0.133 0.000 1.170 221 A CA 1.451 53.404 52.037 -0.140 0.000 0.636 221 A CB -0.870 18.091 19.000 -0.065 0.000 0.810 221 A HN 0.729 nan 8.150 nan 0.000 0.448 222 Q N -1.295 118.406 119.800 -0.165 0.000 2.444 222 Q HA 0.313 4.653 4.340 0.000 0.000 0.206 222 Q C 0.949 176.869 176.000 -0.134 0.000 0.948 222 Q CA 0.641 56.368 55.803 -0.126 0.000 0.946 222 Q CB 0.041 28.710 28.738 -0.114 0.000 1.027 222 Q HN 0.861 nan 8.270 nan 0.000 0.513 223 G N 0.769 109.466 108.800 -0.171 0.000 2.272 223 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 223 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 223 G C -0.290 174.511 174.900 -0.165 0.000 1.067 223 G CA 0.190 45.197 45.100 -0.154 0.000 0.902 223 G HN 0.268 nan 8.290 nan 0.000 0.500 224 Q N -0.792 118.868 119.800 -0.233 0.000 2.413 224 Q HA 0.644 4.984 4.340 0.000 0.000 0.276 224 Q C -2.552 173.282 176.000 -0.276 0.000 1.099 224 Q CA -1.997 53.683 55.803 -0.205 0.000 0.814 224 Q CB 2.628 31.262 28.738 -0.175 0.000 1.379 224 Q HN 0.128 nan 8.270 nan 0.000 0.436 225 P HA -0.024 nan 4.420 nan 0.000 0.268 225 P C -1.050 176.178 177.300 -0.119 0.000 1.204 225 P CA 0.087 63.107 63.100 -0.133 0.000 0.768 225 P CB 0.312 31.988 31.700 -0.040 0.000 0.842 226 W N 3.233 124.515 121.300 -0.030 0.000 2.385 226 W HA -0.008 4.652 4.660 0.000 0.000 0.336 226 W C 1.203 177.712 176.519 -0.016 0.000 1.351 226 W CA -0.016 57.317 57.345 -0.021 0.000 1.295 226 W CB -0.170 29.276 29.460 -0.023 0.000 1.239 226 W HN 0.103 nan 8.180 nan 0.000 0.565 227 R N 3.520 124.153 120.500 0.221 0.000 3.266 227 R HA 0.146 4.486 4.340 0.000 0.000 0.224 227 R C -0.709 175.656 176.300 0.109 0.000 1.525 227 R CA -0.364 55.806 56.100 0.116 0.000 1.364 227 R CB -0.344 29.997 30.300 0.069 0.000 1.276 227 R HN 0.201 nan 8.270 nan 0.000 0.660 228 V N 2.301 122.272 119.914 0.096 0.000 2.427 228 V HA 0.253 4.373 4.120 0.000 0.000 0.268 228 V C 0.617 176.732 176.094 0.036 0.000 1.046 228 V CA -0.417 61.920 62.300 0.061 0.000 0.970 228 V CB 1.061 32.909 31.823 0.042 0.000 1.001 228 V HN 0.582 nan 8.190 nan 0.000 0.476 229 A N 6.755 129.596 122.820 0.036 0.000 2.330 229 A HA 0.939 5.259 4.320 0.000 0.000 0.327 229 A C -0.712 176.884 177.584 0.021 0.000 1.155 229 A CA -0.582 51.468 52.037 0.022 0.000 0.803 229 A CB 0.916 19.932 19.000 0.027 0.000 1.208 229 A HN 0.900 nan 8.150 nan 0.000 0.477 230 I N 0.394 120.953 120.570 -0.017 0.000 2.478 230 I HA 0.442 4.612 4.170 0.000 0.000 0.287 230 I C -0.047 176.016 176.117 -0.092 0.000 1.042 230 I CA -0.740 60.534 61.300 -0.044 0.000 1.067 230 I CB 1.815 39.749 38.000 -0.110 0.000 1.233 230 I HN 0.648 nan 8.210 nan 0.000 0.431 231 Q N 4.592 124.412 119.800 0.034 0.000 2.259 231 Q HA 0.501 4.841 4.340 0.000 0.000 0.249 231 Q C -1.215 174.828 176.000 0.070 0.000 0.914 231 Q CA -0.568 55.277 55.803 0.070 0.000 0.904 231 Q CB 1.887 30.730 28.738 0.175 0.000 1.213 231 Q HN 0.681 nan 8.270 nan 0.000 0.428 232 K N 2.955 123.377 120.400 0.035 0.000 2.293 232 K HA 0.386 4.706 4.320 0.000 0.000 0.267 232 K C -2.429 174.154 176.600 -0.029 0.000 1.010 232 K CA -1.970 54.344 56.287 0.044 0.000 0.875 232 K CB 1.386 33.940 32.500 0.090 0.000 1.106 232 K HN 0.458 nan 8.250 nan 0.000 0.450 233 P HA -0.034 nan 4.420 nan 0.000 0.265 233 P C -0.106 177.242 177.300 0.081 0.000 1.222 233 P CA 0.140 63.193 63.100 -0.079 0.000 0.767 233 P CB 1.001 32.523 31.700 -0.297 0.000 0.801 234 T N 1.882 116.507 114.554 0.120 0.000 2.814 234 T HA -0.017 4.333 4.350 0.000 0.000 0.254 234 T C 0.668 175.464 174.700 0.160 0.000 1.037 234 T CA 1.397 63.564 62.100 0.112 0.000 1.143 234 T CB -0.111 68.805 68.868 0.081 0.000 0.866 234 T HN 0.576 nan 8.240 nan 0.000 0.431 235 D N -0.940 119.569 120.400 0.182 0.000 3.798 235 D HA 0.264 4.904 4.640 0.000 0.000 0.296 235 D C 0.977 177.342 176.300 0.109 0.000 1.489 235 D CA -0.720 53.415 54.000 0.224 0.000 0.988 235 D CB 0.369 41.246 40.800 0.128 0.000 1.360 235 D HN -0.080 nan 8.370 nan 0.000 0.641 236 R N -0.106 120.294 120.500 -0.167 0.000 2.112 236 R HA 0.114 4.455 4.340 0.000 0.000 0.216 236 R C 1.811 177.972 176.300 -0.232 0.000 1.080 236 R CA 0.816 56.576 56.100 -0.566 0.000 0.996 236 R CB 0.195 30.131 30.300 -0.607 0.000 0.902 236 R HN 0.424 nan 8.270 nan 0.000 0.449 237 E N 0.115 120.256 120.200 -0.100 0.000 2.021 237 E HA -0.059 4.291 4.350 0.000 0.000 0.189 237 E C -0.096 176.501 176.600 -0.006 0.000 0.980 237 E CA 0.784 57.157 56.400 -0.045 0.000 0.803 237 E CB 0.094 29.781 29.700 -0.022 0.000 0.766 237 E HN 0.247 nan 8.360 nan 0.000 0.449 238 N N -0.491 118.222 118.700 0.022 0.000 2.492 238 N HA 0.485 5.225 4.740 0.000 0.000 0.289 238 N C -1.210 174.347 175.510 0.079 0.000 1.133 238 N CA -0.192 52.885 53.050 0.044 0.000 0.961 238 N CB 1.925 40.435 38.487 0.038 0.000 1.186 238 N HN 0.080 nan 8.380 nan 0.000 0.493 239 A N 0.453 123.319 122.820 0.077 0.000 2.488 239 A HA 0.409 4.729 4.320 0.000 0.000 0.295 239 A C -1.265 176.354 177.584 0.058 0.000 1.045 239 A CA -0.661 51.431 52.037 0.092 0.000 0.703 239 A CB 0.826 19.916 19.000 0.149 0.000 1.271 239 A HN 0.406 nan 8.150 nan 0.000 0.400 240 V N 3.375 123.316 119.914 0.045 0.000 2.352 240 V HA 0.148 4.268 4.120 0.000 0.000 0.253 240 V C 0.694 176.794 176.094 0.010 0.000 1.083 240 V CA 0.192 62.507 62.300 0.025 0.000 0.993 240 V CB 0.271 32.107 31.823 0.021 0.000 1.111 240 V HN 0.911 nan 8.190 nan 0.000 0.490 241 Q N 3.255 123.061 119.800 0.010 0.000 2.314 241 Q HA 0.587 4.927 4.340 0.000 0.000 0.258 241 Q C -0.107 175.878 176.000 -0.026 0.000 0.954 241 Q CA -0.275 55.525 55.803 -0.004 0.000 0.890 241 Q CB 1.173 29.918 28.738 0.012 0.000 1.210 241 Q HN 0.858 nan 8.270 nan 0.000 0.410 242 A N 4.918 127.704 122.820 -0.056 0.000 2.331 242 A HA 0.575 4.895 4.320 0.000 0.000 0.320 242 A C -0.937 176.625 177.584 -0.038 0.000 1.138 242 A CA -0.712 51.292 52.037 -0.055 0.000 0.790 242 A CB 0.792 19.739 19.000 -0.089 0.000 1.206 242 A HN 0.810 nan 8.150 nan 0.000 0.470 243 I N 2.897 123.453 120.570 -0.022 0.000 2.353 243 I HA 0.441 4.611 4.170 0.000 0.000 0.293 243 I C -0.032 176.073 176.117 -0.020 0.000 0.992 243 I CA -0.625 60.668 61.300 -0.012 0.000 1.268 243 I CB 1.727 39.725 38.000 -0.005 0.000 1.387 243 I HN 0.533 nan 8.210 nan 0.000 0.478 244 V N 1.530 121.430 119.914 -0.023 0.000 2.919 244 V HA 0.599 4.720 4.120 0.000 0.000 0.316 244 V C -0.808 175.283 176.094 -0.005 0.000 1.077 244 V CA -0.731 61.540 62.300 -0.049 0.000 0.977 244 V CB 2.026 33.759 31.823 -0.150 0.000 1.039 244 V HN 0.673 nan 8.190 nan 0.000 0.441 245 D N 1.995 122.409 120.400 0.023 0.000 2.460 245 D HA 0.414 5.054 4.640 0.000 0.000 0.232 245 D C 0.356 176.722 176.300 0.110 0.000 1.079 245 D CA -0.567 53.474 54.000 0.069 0.000 0.864 245 D CB 0.970 41.803 40.800 0.054 0.000 1.048 245 D HN 0.435 nan 8.370 nan 0.000 0.523 246 I N 1.580 122.186 120.570 0.060 0.000 3.861 246 I HA 0.108 4.278 4.170 0.000 0.000 0.329 246 I C 0.204 176.398 176.117 0.128 0.000 1.321 246 I CA -0.405 60.910 61.300 0.024 0.000 1.126 246 I CB -1.455 36.515 38.000 -0.050 0.000 1.018 246 I HN 0.209 nan 8.210 nan 0.000 0.407 247 N N 2.639 121.426 118.700 0.146 0.000 2.365 247 N HA 0.124 4.864 4.740 0.000 0.000 0.265 247 N C 1.554 177.175 175.510 0.186 0.000 1.288 247 N CA 1.386 54.509 53.050 0.123 0.000 0.869 247 N CB 0.409 38.958 38.487 0.104 0.000 1.071 247 N HN 0.540 nan 8.380 nan 0.000 0.480 248 G N 0.705 109.554 108.800 0.082 0.000 2.234 248 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 248 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 248 G C 0.027 174.852 174.900 -0.125 0.000 0.987 248 G CA 0.500 45.602 45.100 0.004 0.000 0.625 248 G HN 0.717 nan 8.290 nan 0.000 0.532 249 H N -0.478 118.608 119.070 0.025 0.000 2.858 249 H HA 0.682 5.238 4.556 0.000 0.000 0.318 249 H C 0.672 175.982 175.328 -0.031 0.000 1.419 249 H CA 0.218 56.262 56.048 -0.007 0.000 1.373 249 H CB 1.497 31.226 29.762 -0.056 0.000 1.915 249 H HN 0.539 nan 8.280 nan 0.000 0.704 250 G N -0.058 108.797 108.800 0.092 0.000 2.566 250 G HA2 0.534 4.494 3.960 0.000 0.000 0.311 250 G HA3 0.534 4.494 3.960 0.000 0.000 0.311 250 G C -1.405 173.492 174.900 -0.005 0.000 1.322 250 G CA -0.458 44.664 45.100 0.037 0.000 0.969 250 G HN 0.563 nan 8.290 nan 0.000 0.490 251 I N 0.984 121.550 120.570 -0.007 0.000 2.569 251 I HA 0.788 4.958 4.170 0.000 0.000 0.296 251 I C -0.552 175.592 176.117 0.045 0.000 1.028 251 I CA -0.702 60.595 61.300 -0.005 0.000 1.082 251 I CB 2.262 40.241 38.000 -0.036 0.000 1.264 251 I HN 0.532 nan 8.210 nan 0.000 0.429 252 S N 3.617 119.362 115.700 0.076 0.000 2.537 252 S HA 0.638 5.108 4.470 0.000 0.000 0.270 252 S C -1.135 173.530 174.600 0.109 0.000 1.142 252 S CA -0.366 57.888 58.200 0.090 0.000 0.870 252 S CB 1.915 65.173 63.200 0.096 0.000 1.112 252 S HN 0.659 nan 8.310 nan 0.000 0.466 253 T N 2.441 117.054 114.554 0.098 0.000 2.841 253 T HA 0.632 4.982 4.350 0.000 0.000 0.283 253 T C -0.857 173.893 174.700 0.082 0.000 1.000 253 T CA -0.572 61.589 62.100 0.103 0.000 0.977 253 T CB 1.596 70.528 68.868 0.107 0.000 0.979 253 T HN 0.477 nan 8.240 nan 0.000 0.446 254 S N 1.908 117.655 115.700 0.079 0.000 2.473 254 S HA 0.778 5.248 4.470 0.000 0.000 0.307 254 S C 0.261 174.890 174.600 0.048 0.000 1.094 254 S CA 0.502 58.737 58.200 0.059 0.000 1.070 254 S CB 0.373 63.609 63.200 0.061 0.000 1.019 254 S HN 1.461 nan 8.310 nan 0.000 0.480 255 G N 2.297 111.119 108.800 0.036 0.000 2.781 255 G HA2 0.065 4.025 3.960 0.000 0.000 0.683 255 G HA3 0.065 4.025 3.960 0.000 0.000 0.683 255 G C -0.464 174.463 174.900 0.046 0.000 1.390 255 G CA -0.229 44.893 45.100 0.036 0.000 0.850 255 G HN 1.520 nan 8.290 nan 0.000 0.557 256 S N -0.727 115.004 115.700 0.051 0.000 2.668 256 S HA 0.568 5.038 4.470 0.000 0.000 0.277 256 S C 0.417 175.049 174.600 0.053 0.000 1.170 256 S CA 0.431 58.659 58.200 0.046 0.000 0.994 256 S CB 0.933 64.142 63.200 0.014 0.000 1.051 256 S HN 1.948 nan 8.310 nan 0.000 0.484 257 Y N 5.242 125.484 120.300 -0.097 0.000 2.420 257 Y HA 0.327 4.877 4.550 0.000 0.000 0.292 257 Y C 1.825 177.713 175.900 -0.020 0.000 1.119 257 Y CA 0.690 58.640 58.100 -0.250 0.000 1.229 257 Y CB -0.112 37.975 38.460 -0.622 0.000 1.026 257 Y HN 0.619 nan 8.280 nan 0.000 0.554 258 R N 0.723 120.815 120.500 -0.679 0.000 2.073 258 R HA -0.149 4.191 4.340 0.000 0.000 0.234 258 R C 1.706 177.941 176.300 -0.108 0.000 1.134 258 R CA 1.610 57.420 56.100 -0.484 0.000 0.952 258 R CB -0.375 29.717 30.300 -0.347 0.000 0.850 258 R HN 0.411 nan 8.270 nan 0.000 0.433 259 N N 0.145 118.817 118.700 -0.046 0.000 2.188 259 N HA -0.182 4.558 4.740 0.000 0.000 0.184 259 N C 1.547 177.108 175.510 0.083 0.000 1.018 259 N CA 1.081 54.141 53.050 0.018 0.000 0.858 259 N CB -0.379 38.113 38.487 0.009 0.000 0.989 259 N HN 0.283 nan 8.380 nan 0.000 0.426 260 Y N 0.362 120.679 120.300 0.029 0.000 2.181 260 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 260 Y C 2.190 178.182 175.900 0.153 0.000 1.146 260 Y CA 1.505 59.663 58.100 0.097 0.000 1.164 260 Y CB -0.360 38.195 38.460 0.158 0.000 0.982 260 Y HN 0.065 nan 8.280 nan 0.000 0.515 261 Y N 0.057 120.565 120.300 0.347 0.000 2.128 261 Y HA -0.315 4.235 4.550 0.000 0.000 0.284 261 Y C 2.683 178.647 175.900 0.107 0.000 1.154 261 Y CA 1.828 60.090 58.100 0.271 0.000 1.149 261 Y CB -0.148 38.426 38.460 0.189 0.000 0.976 261 Y HN 0.197 nan 8.280 nan 0.000 0.505 262 E N 0.012 120.342 120.200 0.216 0.000 2.107 262 E HA -0.151 4.199 4.350 0.000 0.000 0.191 262 E C 1.631 178.260 176.600 0.048 0.000 0.982 262 E CA 0.881 57.340 56.400 0.098 0.000 0.809 262 E CB -0.085 29.640 29.700 0.042 0.000 0.756 262 E HN 0.444 nan 8.360 nan 0.000 0.459 263 L N 0.244 121.472 121.223 0.008 0.000 2.592 263 L HA 0.083 4.423 4.340 0.000 0.000 0.227 263 L C 0.272 177.081 176.870 -0.103 0.000 1.127 263 L CA -0.081 54.728 54.840 -0.051 0.000 0.884 263 L CB 0.236 42.249 42.059 -0.078 0.000 1.065 263 L HN 0.084 nan 8.230 nan 0.000 0.457 264 D N 1.200 121.543 120.400 -0.096 0.000 2.689 264 D HA -0.101 4.539 4.640 0.000 0.000 0.237 264 D C 0.240 176.333 176.300 -0.346 0.000 1.148 264 D CA 1.106 55.027 54.000 -0.132 0.000 0.656 264 D CB -0.801 39.978 40.800 -0.035 0.000 1.050 264 D HN 0.605 nan 8.370 nan 0.000 0.426 265 G N -0.708 107.598 108.800 -0.823 0.000 2.350 265 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 265 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 265 G C -1.425 172.973 174.900 -0.838 0.000 1.314 265 G CA -0.143 44.355 45.100 -1.003 0.000 0.915 265 G HN 0.563 nan 8.290 nan 0.000 0.499 266 K N -0.968 119.229 120.400 -0.338 0.000 2.536 266 K HA 0.741 5.061 4.320 0.000 0.000 0.269 266 K C 0.152 176.735 176.600 -0.028 0.000 0.965 266 K CA -1.074 55.165 56.287 -0.081 0.000 0.860 266 K CB 2.160 34.746 32.500 0.143 0.000 1.423 266 K HN 0.998 nan 8.250 nan 0.000 0.438 267 R N 0.265 120.759 120.500 -0.010 0.000 2.707 267 R HA 0.234 4.574 4.340 0.000 0.000 0.270 267 R C -0.434 175.882 176.300 0.025 0.000 1.083 267 R CA -0.860 55.246 56.100 0.011 0.000 1.182 267 R CB 0.254 30.560 30.300 0.010 0.000 1.084 267 R HN 0.287 nan 8.270 nan 0.000 0.528 268 V N 2.280 122.224 119.914 0.051 0.000 2.509 268 V HA -0.084 4.036 4.120 0.000 0.000 0.297 268 V C 0.759 176.857 176.094 0.007 0.000 1.014 268 V CA 0.490 62.814 62.300 0.039 0.000 1.127 268 V CB 0.756 32.636 31.823 0.095 0.000 0.925 268 V HN 0.829 nan 8.190 nan 0.000 0.480 269 S N 4.374 120.036 115.700 -0.063 0.000 2.549 269 S HA 0.051 4.521 4.470 0.000 0.000 0.286 269 S C 1.092 175.492 174.600 -0.332 0.000 1.314 269 S CA -0.194 57.937 58.200 -0.115 0.000 1.062 269 S CB 0.076 63.222 63.200 -0.090 0.000 0.865 269 S HN 0.827 nan 8.310 nan 0.000 0.498 270 H N 2.384 121.062 119.070 -0.653 0.000 2.548 270 H HA 0.159 4.715 4.556 0.000 0.000 0.265 270 H C 0.117 175.180 175.328 -0.442 0.000 0.969 270 H CA -0.059 55.332 56.048 -1.095 0.000 1.155 270 H CB 0.420 29.694 29.762 -0.815 0.000 1.394 270 H HN 0.264 nan 8.280 nan 0.000 0.570 271 V N 2.731 122.563 119.914 -0.136 0.000 2.488 271 V HA 0.077 4.197 4.120 0.000 0.000 0.277 271 V C 0.341 176.407 176.094 -0.047 0.000 1.046 271 V CA 0.075 62.350 62.300 -0.042 0.000 0.986 271 V CB 1.179 32.994 31.823 -0.012 0.000 0.989 271 V HN 0.166 nan 8.190 nan 0.000 0.475 272 I N 3.855 124.424 120.570 -0.001 0.000 2.412 272 I HA 0.321 4.491 4.170 0.000 0.000 0.296 272 I C 0.016 176.135 176.117 0.002 0.000 0.987 272 I CA -0.490 60.800 61.300 -0.018 0.000 1.180 272 I CB 1.700 39.717 38.000 0.029 0.000 1.340 272 I HN 0.505 nan 8.210 nan 0.000 0.455 273 D N 8.245 128.638 120.400 -0.011 0.000 2.325 273 D HA 0.164 4.804 4.640 0.000 0.000 0.251 273 D C -1.821 174.496 176.300 0.029 0.000 1.196 273 D CA -1.990 52.021 54.000 0.018 0.000 0.866 273 D CB 1.738 42.548 40.800 0.015 0.000 1.101 273 D HN 0.181 nan 8.370 nan 0.000 0.476 274 P HA -0.064 nan 4.420 nan 0.000 0.221 274 P C 1.114 178.439 177.300 0.043 0.000 1.150 274 P CA 0.890 64.015 63.100 0.042 0.000 0.800 274 P CB 0.381 32.102 31.700 0.035 0.000 0.787 275 Q N -1.137 118.685 119.800 0.038 0.000 2.187 275 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 275 Q C 1.881 177.905 176.000 0.039 0.000 0.957 275 Q CA 1.945 57.770 55.803 0.036 0.000 0.857 275 Q CB -0.414 28.343 28.738 0.032 0.000 0.929 275 Q HN 0.370 nan 8.270 nan 0.000 0.453 276 T N -4.475 110.104 114.554 0.041 0.000 3.037 276 T HA 0.220 4.571 4.350 0.000 0.000 0.252 276 T C 1.413 176.159 174.700 0.078 0.000 1.073 276 T CA 0.689 62.818 62.100 0.047 0.000 1.091 276 T CB 0.528 69.414 68.868 0.030 0.000 0.935 276 T HN 0.368 nan 8.240 nan 0.000 0.488 277 G N 1.540 110.390 108.800 0.084 0.000 2.143 277 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 277 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 277 G C 0.075 175.113 174.900 0.231 0.000 0.991 277 G CA 0.194 45.383 45.100 0.149 0.000 0.689 277 G HN 0.734 nan 8.290 nan 0.000 0.522 278 R N -0.174 120.363 120.500 0.062 0.000 2.854 278 R HA 0.532 4.872 4.340 0.000 0.000 0.271 278 R C -2.677 173.430 176.300 -0.321 0.000 0.996 278 R CA -2.278 53.736 56.100 -0.143 0.000 0.961 278 R CB 1.630 31.912 30.300 -0.030 0.000 1.182 278 R HN -0.022 nan 8.270 nan 0.000 0.479 279 P HA -0.025 nan 4.420 nan 0.000 0.266 279 P C -0.415 176.746 177.300 -0.232 0.000 1.195 279 P CA 0.128 63.013 63.100 -0.358 0.000 0.768 279 P CB 0.248 31.713 31.700 -0.391 0.000 0.838 280 I N -1.022 119.449 120.570 -0.165 0.000 2.692 280 I HA 0.278 4.448 4.170 0.000 0.000 0.284 280 I C 0.242 176.207 176.117 -0.253 0.000 1.159 280 I CA 0.076 61.261 61.300 -0.192 0.000 1.423 280 I CB 0.401 38.383 38.000 -0.031 0.000 1.380 280 I HN 0.268 nan 8.210 nan 0.000 0.580 281 E N 4.842 124.770 120.200 -0.454 0.000 2.402 281 E HA 0.403 4.753 4.350 0.000 0.000 0.244 281 E C -1.419 174.903 176.600 -0.464 0.000 0.945 281 E CA -0.518 55.688 56.400 -0.323 0.000 0.774 281 E CB 0.573 30.154 29.700 -0.198 0.000 1.296 281 E HN 0.665 nan 8.360 nan 0.000 0.414 282 H N 1.749 120.814 119.070 -0.009 0.000 2.894 282 H HA 0.294 4.850 4.556 0.000 0.000 0.368 282 H C 0.350 175.668 175.328 -0.016 0.000 1.181 282 H CA -0.851 55.187 56.048 -0.018 0.000 1.146 282 H CB 1.653 31.399 29.762 -0.026 0.000 1.839 282 H HN 0.459 nan 8.280 nan 0.000 0.557 283 N N 0.570 119.338 118.700 0.113 0.000 2.494 283 N HA -0.069 4.671 4.740 0.000 0.000 0.182 283 N C 0.464 175.973 175.510 -0.001 0.000 1.076 283 N CA 0.106 53.171 53.050 0.025 0.000 0.908 283 N CB 0.505 38.985 38.487 -0.011 0.000 0.967 283 N HN 0.228 nan 8.380 nan 0.000 0.449 284 L N 1.922 123.153 121.223 0.013 0.000 2.597 284 L HA -0.005 4.335 4.340 0.000 0.000 0.271 284 L C 1.006 177.873 176.870 -0.006 0.000 1.157 284 L CA 0.380 55.203 54.840 -0.028 0.000 0.928 284 L CB 0.795 42.817 42.059 -0.062 0.000 1.216 284 L HN -0.213 nan 8.230 nan 0.000 0.481 285 V N 2.871 122.761 119.914 -0.041 0.000 2.672 285 V HA 0.205 4.325 4.120 0.000 0.000 0.242 285 V C 0.937 177.016 176.094 -0.026 0.000 1.059 285 V CA 0.762 63.039 62.300 -0.039 0.000 1.081 285 V CB 0.129 31.886 31.823 -0.109 0.000 0.752 285 V HN 0.789 nan 8.190 nan 0.000 0.472 286 S N -0.935 114.729 115.700 -0.061 0.000 2.549 286 S HA 0.721 5.191 4.470 0.000 0.000 0.280 286 S C -1.070 173.499 174.600 -0.052 0.000 1.109 286 S CA -0.345 57.836 58.200 -0.031 0.000 0.905 286 S CB 2.460 65.655 63.200 -0.009 0.000 1.081 286 S HN -0.007 nan 8.310 nan 0.000 0.477 287 V N 2.641 122.559 119.914 0.007 0.000 2.577 287 V HA 0.554 4.674 4.120 0.000 0.000 0.303 287 V C -0.592 175.556 176.094 0.090 0.000 1.042 287 V CA -0.564 61.750 62.300 0.024 0.000 0.872 287 V CB 2.085 33.938 31.823 0.049 0.000 0.998 287 V HN 0.910 nan 8.190 nan 0.000 0.423 288 T N 4.321 118.950 114.554 0.124 0.000 2.786 288 T HA 0.637 4.987 4.350 0.000 0.000 0.283 288 T C -0.475 174.364 174.700 0.231 0.000 0.992 288 T CA -0.425 61.797 62.100 0.203 0.000 0.954 288 T CB 1.590 70.639 68.868 0.301 0.000 0.934 288 T HN 0.345 nan 8.240 nan 0.000 0.440 289 V N 4.805 124.843 119.914 0.207 0.000 2.495 289 V HA 0.531 4.651 4.120 0.000 0.000 0.298 289 V C -0.243 175.911 176.094 0.100 0.000 1.031 289 V CA -0.902 61.503 62.300 0.175 0.000 0.871 289 V CB 1.664 33.579 31.823 0.153 0.000 0.988 289 V HN 0.809 nan 8.190 nan 0.000 0.432 290 I N 4.051 124.623 120.570 0.002 0.000 2.354 290 I HA 0.800 4.970 4.170 0.000 0.000 0.292 290 I C 0.278 176.268 176.117 -0.211 0.000 0.989 290 I CA -0.175 60.968 61.300 -0.261 0.000 1.188 290 I CB 1.607 39.136 38.000 -0.786 0.000 1.342 290 I HN 0.747 nan 8.210 nan 0.000 0.457 291 A N 7.681 130.440 122.820 -0.102 0.000 2.527 291 A HA 0.744 5.064 4.320 0.000 0.000 0.293 291 A C -2.226 175.441 177.584 0.139 0.000 1.117 291 A CA -1.470 50.575 52.037 0.013 0.000 0.723 291 A CB 1.295 20.324 19.000 0.048 0.000 1.313 291 A HN 0.437 nan 8.150 nan 0.000 0.411 292 P HA -0.133 nan 4.420 nan 0.000 0.218 292 P C 0.804 178.113 177.300 0.015 0.000 1.154 292 P CA 2.499 65.654 63.100 0.093 0.000 0.872 292 P CB -0.210 31.528 31.700 0.063 0.000 0.790 293 T N -6.085 108.507 114.554 0.063 0.000 2.916 293 T HA 0.712 5.062 4.350 0.000 0.000 0.292 293 T C 1.064 175.811 174.700 0.079 0.000 1.055 293 T CA -0.327 61.808 62.100 0.058 0.000 1.009 293 T CB 2.003 70.912 68.868 0.067 0.000 1.118 293 T HN -0.030 nan 8.240 nan 0.000 0.497 294 A N 1.132 123.991 122.820 0.065 0.000 1.969 294 A HA 0.103 4.423 4.320 0.000 0.000 0.218 294 A C 2.120 179.765 177.584 0.101 0.000 1.169 294 A CA 1.209 53.289 52.037 0.071 0.000 0.635 294 A CB -0.987 18.042 19.000 0.048 0.000 0.810 294 A HN 0.920 nan 8.150 nan 0.000 0.445 295 L N -0.481 120.810 121.223 0.113 0.000 2.012 295 L HA -0.223 4.117 4.340 0.000 0.000 0.210 295 L C 2.429 179.389 176.870 0.151 0.000 1.073 295 L CA 2.151 57.074 54.840 0.138 0.000 0.748 295 L CB -0.305 41.849 42.059 0.159 0.000 0.891 295 L HN 0.490 nan 8.230 nan 0.000 0.431 296 E N -0.373 119.934 120.200 0.177 0.000 2.072 296 E HA -0.206 4.144 4.350 0.000 0.000 0.191 296 E C 2.199 179.013 176.600 0.357 0.000 0.985 296 E CA 1.017 57.585 56.400 0.280 0.000 0.801 296 E CB -0.215 29.659 29.700 0.290 0.000 0.750 296 E HN 0.666 nan 8.360 nan 0.000 0.452 297 A N 1.612 124.570 122.820 0.230 0.000 1.883 297 A HA -0.269 4.051 4.320 0.000 0.000 0.217 297 A C 1.976 179.683 177.584 0.205 0.000 1.186 297 A CA 1.969 54.127 52.037 0.201 0.000 0.624 297 A CB -0.580 18.489 19.000 0.116 0.000 0.822 297 A HN 0.181 nan 8.150 nan 0.000 0.444 298 D N -0.643 119.852 120.400 0.158 0.000 2.123 298 D HA -0.067 4.573 4.640 0.000 0.000 0.196 298 D C 2.026 178.399 176.300 0.122 0.000 0.992 298 D CA 1.613 55.690 54.000 0.128 0.000 0.833 298 D CB -0.537 40.329 40.800 0.109 0.000 0.954 298 D HN 0.329 nan 8.370 nan 0.000 0.455 299 G N -0.776 108.095 108.800 0.120 0.000 2.404 299 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 299 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 299 G C 1.538 176.440 174.900 0.003 0.000 1.174 299 G CA 0.500 45.619 45.100 0.030 0.000 0.780 299 G HN 0.315 nan 8.290 nan 0.000 0.537 300 W N 1.176 122.508 121.300 0.054 0.000 2.402 300 W HA 0.075 4.736 4.660 0.000 0.000 0.286 300 W C 2.254 178.803 176.519 0.049 0.000 1.221 300 W CA 0.675 58.052 57.345 0.053 0.000 1.257 300 W CB 0.054 29.551 29.460 0.061 0.000 1.120 300 W HN 0.115 nan 8.180 nan 0.000 0.551 301 D N -0.448 120.107 120.400 0.258 0.000 2.160 301 D HA -0.207 4.434 4.640 0.000 0.000 0.189 301 D C 2.015 178.385 176.300 0.115 0.000 1.003 301 D CA 2.503 56.602 54.000 0.166 0.000 0.846 301 D CB -0.846 40.031 40.800 0.128 0.000 0.949 301 D HN 0.066 nan 8.370 nan 0.000 0.446 302 T N -0.286 114.316 114.554 0.081 0.000 2.770 302 T HA -0.031 4.319 4.350 0.000 0.000 0.263 302 T C 1.934 176.652 174.700 0.031 0.000 1.039 302 T CA 1.384 63.512 62.100 0.047 0.000 1.142 302 T CB -0.690 68.196 68.868 0.031 0.000 0.868 302 T HN 0.264 nan 8.240 nan 0.000 0.435 303 G N 1.764 110.565 108.800 0.001 0.000 2.491 303 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 303 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 303 G C 1.469 176.391 174.900 0.037 0.000 1.180 303 G CA 0.745 45.825 45.100 -0.034 0.000 0.774 303 G HN 0.452 nan 8.290 nan 0.000 0.562 304 L N -0.742 120.552 121.223 0.118 0.000 2.141 304 L HA 0.004 4.344 4.340 0.000 0.000 0.209 304 L C 2.838 179.721 176.870 0.021 0.000 1.094 304 L CA 0.966 55.870 54.840 0.107 0.000 0.763 304 L CB -0.302 41.858 42.059 0.169 0.000 0.908 304 L HN 0.225 nan 8.230 nan 0.000 0.437 305 M N -0.580 119.041 119.600 0.035 0.000 2.159 305 M HA -0.138 4.342 4.480 0.000 0.000 0.263 305 M C 2.000 178.317 176.300 0.029 0.000 1.063 305 M CA 1.595 56.909 55.300 0.023 0.000 1.110 305 M CB -0.146 32.482 32.600 0.047 0.000 1.374 305 M HN -0.042 nan 8.290 nan 0.000 0.411 306 V N -0.402 119.533 119.914 0.034 0.000 2.323 306 V HA -0.232 3.888 4.120 0.000 0.000 0.244 306 V C 2.239 178.336 176.094 0.005 0.000 1.041 306 V CA 1.543 63.886 62.300 0.071 0.000 1.025 306 V CB -0.690 31.161 31.823 0.047 0.000 0.656 306 V HN 0.455 nan 8.190 nan 0.000 0.451 307 L N 0.065 121.251 121.223 -0.062 0.000 2.127 307 L HA 0.134 4.474 4.340 0.000 0.000 0.211 307 L C 1.274 177.973 176.870 -0.284 0.000 1.089 307 L CA 1.265 56.042 54.840 -0.104 0.000 0.757 307 L CB -0.893 41.136 42.059 -0.050 0.000 0.899 307 L HN 0.595 nan 8.230 nan 0.000 0.434 308 G N -1.598 106.924 108.800 -0.462 0.000 2.707 308 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 308 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 308 G C 0.334 175.041 174.900 -0.322 0.000 1.315 308 G CA -0.340 44.373 45.100 -0.646 0.000 0.832 308 G HN -0.015 nan 8.290 nan 0.000 0.573 309 T N 0.586 114.977 114.554 -0.272 0.000 2.607 309 T HA -0.200 4.150 4.350 0.000 0.000 0.267 309 T C 2.441 176.982 174.700 -0.265 0.000 1.049 309 T CA 2.264 64.219 62.100 -0.241 0.000 1.162 309 T CB -0.287 68.458 68.868 -0.205 0.000 0.863 309 T HN 0.572 nan 8.240 nan 0.000 0.424 310 Q N 0.985 120.656 119.800 -0.215 0.000 2.020 310 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 310 Q C 2.453 178.351 176.000 -0.171 0.000 0.982 310 Q CA 1.462 57.149 55.803 -0.195 0.000 0.838 310 Q CB -0.327 28.330 28.738 -0.134 0.000 0.899 310 Q HN 0.534 nan 8.270 nan 0.000 0.423 311 K N 0.349 120.668 120.400 -0.135 0.000 2.057 311 K HA -0.058 4.262 4.320 0.000 0.000 0.206 311 K C 2.130 178.685 176.600 -0.075 0.000 1.050 311 K CA 1.000 57.234 56.287 -0.088 0.000 0.935 311 K CB -0.163 32.296 32.500 -0.068 0.000 0.715 311 K HN 0.139 nan 8.250 nan 0.000 0.439 312 A N 1.609 124.367 122.820 -0.103 0.000 1.883 312 A HA -0.274 4.046 4.320 0.000 0.000 0.217 312 A C 2.088 179.623 177.584 -0.082 0.000 1.186 312 A CA 1.580 53.584 52.037 -0.056 0.000 0.624 312 A CB -0.601 18.353 19.000 -0.076 0.000 0.822 312 A HN 0.317 nan 8.150 nan 0.000 0.444 313 Q N -0.699 118.956 119.800 -0.241 0.000 2.096 313 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 313 Q C 2.049 177.963 176.000 -0.143 0.000 0.982 313 Q CA 1.780 57.357 55.803 -0.377 0.000 0.850 313 Q CB -0.196 28.100 28.738 -0.737 0.000 0.901 313 Q HN 0.787 nan 8.270 nan 0.000 0.422 314 E N -0.359 119.779 120.200 -0.103 0.000 2.077 314 E HA -0.166 4.184 4.350 0.000 0.000 0.193 314 E C 2.040 178.652 176.600 0.020 0.000 0.989 314 E CA 1.372 57.752 56.400 -0.033 0.000 0.800 314 E CB 0.082 29.762 29.700 -0.033 0.000 0.746 314 E HN 0.150 nan 8.360 nan 0.000 0.452 315 V N 0.754 120.694 119.914 0.042 0.000 2.358 315 V HA -0.206 3.914 4.120 0.000 0.000 0.246 315 V C 2.330 178.468 176.094 0.073 0.000 1.047 315 V CA 1.152 63.511 62.300 0.098 0.000 1.035 315 V CB -0.331 31.606 31.823 0.189 0.000 0.658 315 V HN 0.123 nan 8.190 nan 0.000 0.452 316 V N 0.000 119.955 119.914 0.068 0.000 2.287 316 V HA -0.283 3.837 4.120 0.000 0.000 0.248 316 V C 2.630 178.784 176.094 0.100 0.000 1.053 316 V CA 2.178 64.522 62.300 0.073 0.000 1.027 316 V CB -0.779 31.164 31.823 0.201 0.000 0.646 316 V HN 0.460 nan 8.190 nan 0.000 0.447 317 R N -0.635 119.943 120.500 0.130 0.000 2.081 317 R HA -0.146 4.194 4.340 0.000 0.000 0.235 317 R C 2.584 178.926 176.300 0.071 0.000 1.131 317 R CA 1.558 57.730 56.100 0.121 0.000 0.960 317 R CB -0.369 30.000 30.300 0.116 0.000 0.856 317 R HN 0.416 nan 8.270 nan 0.000 0.436 318 R N 1.250 121.784 120.500 0.057 0.000 2.070 318 R HA -0.135 4.205 4.340 0.000 0.000 0.233 318 R C 1.017 177.342 176.300 0.041 0.000 1.137 318 R CA 1.647 57.776 56.100 0.049 0.000 0.945 318 R CB 0.066 30.398 30.300 0.054 0.000 0.845 318 R HN 0.253 nan 8.270 nan 0.000 0.430 319 E N -0.945 119.272 120.200 0.029 0.000 2.463 319 E HA 0.117 4.467 4.350 0.000 0.000 0.193 319 E C 0.103 176.687 176.600 -0.027 0.000 1.041 319 E CA 0.264 56.667 56.400 0.006 0.000 0.879 319 E CB 0.732 30.433 29.700 0.001 0.000 0.997 319 E HN 0.599 nan 8.360 nan 0.000 0.478 320 G N 2.192 110.990 108.800 -0.004 0.000 2.372 320 G HA2 -0.289 3.671 3.960 0.000 0.000 0.297 320 G HA3 -0.289 3.671 3.960 0.000 0.000 0.297 320 G C -0.061 174.823 174.900 -0.025 0.000 1.005 320 G CA 0.150 45.252 45.100 0.004 0.000 1.173 320 G HN 0.165 nan 8.290 nan 0.000 0.511 321 L N -0.191 120.996 121.223 -0.060 0.000 2.357 321 L HA 0.679 5.019 4.340 0.000 0.000 0.273 321 L C 1.010 177.885 176.870 0.007 0.000 1.080 321 L CA -0.530 54.239 54.840 -0.118 0.000 0.803 321 L CB 1.692 43.571 42.059 -0.300 0.000 1.174 321 L HN 0.369 nan 8.230 nan 0.000 0.443 322 A N 3.404 126.244 122.820 0.034 0.000 2.415 322 A HA 0.593 4.913 4.320 0.000 0.000 0.309 322 A C -0.532 177.241 177.584 0.315 0.000 1.356 322 A CA -0.281 51.863 52.037 0.178 0.000 0.998 322 A CB -0.103 18.941 19.000 0.074 0.000 1.145 322 A HN 0.399 nan 8.150 nan 0.000 0.545 323 V N 3.154 123.249 119.914 0.301 0.000 2.686 323 V HA 0.469 4.589 4.120 0.000 0.000 0.306 323 V C -1.072 174.917 176.094 -0.176 0.000 1.065 323 V CA -0.474 61.920 62.300 0.157 0.000 0.894 323 V CB 1.719 33.642 31.823 0.166 0.000 1.004 323 V HN 0.778 nan 8.190 nan 0.000 0.424 324 F N 7.119 126.712 119.950 -0.594 0.000 2.467 324 F HA 0.870 5.397 4.527 0.000 0.000 0.336 324 F C -0.271 175.386 175.800 -0.238 0.000 1.123 324 F CA -0.770 56.801 58.000 -0.714 0.000 0.964 324 F CB 1.625 39.848 39.000 -1.294 0.000 1.136 324 F HN 0.577 nan 8.300 nan 0.000 0.447 325 M N 6.827 125.954 119.600 -0.788 0.000 2.446 325 M HA 0.657 5.137 4.480 0.000 0.000 0.294 325 M C -2.081 173.826 176.300 -0.656 0.000 1.158 325 M CA -0.723 54.262 55.300 -0.525 0.000 0.899 325 M CB 2.592 35.102 32.600 -0.148 0.000 1.687 325 M HN 0.444 nan 8.290 nan 0.000 0.455 326 I N 4.901 125.199 120.570 -0.453 0.000 2.406 326 I HA 0.522 4.692 4.170 0.000 0.000 0.290 326 I C -0.422 175.591 176.117 -0.173 0.000 0.999 326 I CA -0.836 60.259 61.300 -0.341 0.000 1.124 326 I CB 2.031 39.811 38.000 -0.367 0.000 1.289 326 I HN 0.774 nan 8.210 nan 0.000 0.441 327 M N 3.822 123.369 119.600 -0.089 0.000 2.535 327 M HA 0.553 5.033 4.480 0.000 0.000 0.314 327 M C -0.762 175.577 176.300 0.065 0.000 1.153 327 M CA -1.210 54.071 55.300 -0.031 0.000 0.924 327 M CB 1.617 34.175 32.600 -0.071 0.000 1.710 327 M HN 0.328 nan 8.290 nan 0.000 0.451 328 K N 1.900 122.302 120.400 0.003 0.000 2.412 328 K HA 0.150 4.470 4.320 0.000 0.000 0.284 328 K C -0.942 175.551 176.600 -0.179 0.000 1.046 328 K CA 0.780 56.965 56.287 -0.171 0.000 0.999 328 K CB 0.390 32.737 32.500 -0.255 0.000 0.941 328 K HN 0.818 nan 8.250 nan 0.000 0.474 329 E N 3.848 123.896 120.200 -0.254 0.000 2.281 329 E HA 0.377 4.727 4.350 0.000 0.000 0.266 329 E C -0.031 176.453 176.600 -0.194 0.000 0.893 329 E CA -0.093 56.206 56.400 -0.168 0.000 0.798 329 E CB 0.728 30.367 29.700 -0.101 0.000 1.245 329 E HN 0.871 nan 8.360 nan 0.000 0.410 330 G N 4.116 112.830 108.800 -0.144 0.000 2.574 330 G HA2 -0.334 3.626 3.960 0.000 0.000 0.286 330 G HA3 -0.334 3.626 3.960 0.000 0.000 0.286 330 G C 0.603 175.401 174.900 -0.170 0.000 1.212 330 G CA 0.381 45.408 45.100 -0.122 0.000 0.979 330 G HN 0.619 nan 8.290 nan 0.000 0.557 331 E N 1.915 122.030 120.200 -0.142 0.000 2.478 331 E HA 0.235 4.585 4.350 0.000 0.000 0.194 331 E C 1.449 177.892 176.600 -0.262 0.000 1.045 331 E CA 1.040 57.351 56.400 -0.148 0.000 0.868 331 E CB 0.297 29.967 29.700 -0.050 0.000 0.885 331 E HN 0.712 nan 8.360 nan 0.000 0.505 332 G N -0.396 108.209 108.800 -0.326 0.000 3.135 332 G HA2 0.569 4.529 3.960 0.000 0.000 0.159 332 G HA3 0.569 4.529 3.960 0.000 0.000 0.159 332 G C -0.818 173.606 174.900 -0.794 0.000 1.244 332 G CA -0.475 44.388 45.100 -0.397 0.000 0.965 332 G HN -0.001 nan 8.290 nan 0.000 0.599 333 F N -1.026 118.869 119.950 -0.092 0.000 2.643 333 F HA 0.667 5.194 4.527 0.000 0.000 0.314 333 F C 0.058 175.791 175.800 -0.110 0.000 1.096 333 F CA -0.812 57.099 58.000 -0.147 0.000 0.953 333 F CB 2.743 41.614 39.000 -0.214 0.000 1.345 333 F HN 0.300 nan 8.300 nan 0.000 0.468 334 K N 0.504 120.958 120.400 0.089 0.000 2.426 334 K HA 0.681 5.001 4.320 0.000 0.000 0.251 334 K C -1.352 175.227 176.600 -0.035 0.000 0.941 334 K CA -0.560 55.739 56.287 0.020 0.000 0.808 334 K CB 2.122 34.622 32.500 -0.001 0.000 1.265 334 K HN 0.810 nan 8.250 nan 0.000 0.432 335 T N -0.752 113.782 114.554 -0.034 0.000 2.885 335 T HA 0.593 4.943 4.350 0.000 0.000 0.285 335 T C -1.228 173.469 174.700 -0.004 0.000 1.019 335 T CA -0.759 61.266 62.100 -0.125 0.000 1.010 335 T CB 1.043 69.887 68.868 -0.039 0.000 1.022 335 T HN 0.684 nan 8.240 nan 0.000 0.466 336 W N 5.000 126.100 121.300 -0.333 0.000 3.097 336 W HA 0.645 5.305 4.660 0.000 0.000 0.335 336 W C -1.551 174.836 176.519 -0.219 0.000 1.114 336 W CA -1.201 56.022 57.345 -0.202 0.000 1.231 336 W CB 1.872 31.227 29.460 -0.174 0.000 1.388 336 W HN 1.017 nan 8.180 nan 0.000 0.485 337 M N 4.620 123.737 119.600 -0.805 0.000 2.393 337 M HA 0.663 5.143 4.480 0.000 0.000 0.299 337 M C -0.458 175.114 176.300 -1.214 0.000 1.103 337 M CA -0.704 54.105 55.300 -0.818 0.000 0.910 337 M CB 2.035 34.469 32.600 -0.277 0.000 1.659 337 M HN 0.357 nan 8.290 nan 0.000 0.445 338 S N 1.621 116.720 115.700 -1.001 0.000 2.593 338 S HA 0.400 4.870 4.470 0.000 0.000 0.269 338 S C -2.132 172.333 174.600 -0.224 0.000 1.334 338 S CA -0.821 57.008 58.200 -0.618 0.000 1.015 338 S CB 0.106 63.183 63.200 -0.205 0.000 0.912 338 S HN 0.675 nan 8.310 nan 0.000 0.541 339 P HA -0.144 nan 4.420 nan 0.000 0.216 339 P C 1.530 178.831 177.300 0.000 0.000 1.150 339 P CA 1.243 64.315 63.100 -0.047 0.000 0.843 339 P CB -0.017 31.671 31.700 -0.021 0.000 0.787 340 Q N -1.760 118.062 119.800 0.036 0.000 2.119 340 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 340 Q C 2.124 178.237 176.000 0.188 0.000 0.972 340 Q CA 1.169 57.021 55.803 0.081 0.000 0.847 340 Q CB -1.190 27.608 28.738 0.101 0.000 0.903 340 Q HN 0.325 nan 8.270 nan 0.000 0.433 341 F N 2.207 122.189 119.950 0.053 0.000 2.186 341 F HA -0.128 4.399 4.527 0.000 0.000 0.299 341 F C 2.005 177.860 175.800 0.092 0.000 1.090 341 F CA 1.248 59.309 58.000 0.102 0.000 1.307 341 F CB 0.135 39.134 39.000 -0.002 0.000 1.019 341 F HN -0.054 nan 8.300 nan 0.000 0.489 342 K N -0.589 119.924 120.400 0.189 0.000 2.211 342 K HA -0.147 4.173 4.320 0.000 0.000 0.204 342 K C 1.772 178.348 176.600 -0.040 0.000 1.047 342 K CA 1.776 58.105 56.287 0.070 0.000 0.935 342 K CB -0.500 32.010 32.500 0.017 0.000 0.728 342 K HN 0.280 nan 8.250 nan 0.000 0.452 343 T N 0.629 115.116 114.554 -0.112 0.000 2.833 343 T HA -0.119 4.231 4.350 0.000 0.000 0.269 343 T C 1.335 175.777 174.700 -0.430 0.000 1.054 343 T CA 1.185 63.100 62.100 -0.308 0.000 1.135 343 T CB -0.230 68.344 68.868 -0.491 0.000 0.869 343 T HN 0.132 nan 8.240 nan 0.000 0.466 344 F N 0.773 120.566 119.950 -0.261 0.000 2.789 344 F HA 0.363 4.890 4.527 0.000 0.000 0.300 344 F C 0.857 176.507 175.800 -0.250 0.000 1.132 344 F CA -0.444 57.371 58.000 -0.307 0.000 1.404 344 F CB -0.518 38.198 39.000 -0.474 0.000 1.114 344 F HN 0.040 nan 8.300 nan 0.000 0.584 345 L N 0.864 122.048 121.223 -0.065 0.000 2.456 345 L HA 0.131 4.471 4.340 0.000 0.000 0.272 345 L C -0.148 176.693 176.870 -0.048 0.000 1.189 345 L CA -0.329 54.483 54.840 -0.047 0.000 0.846 345 L CB 0.531 42.577 42.059 -0.021 0.000 1.111 345 L HN -0.276 nan 8.230 nan 0.000 0.475 346 V N 2.207 122.099 119.914 -0.035 0.000 2.384 346 V HA 0.320 4.440 4.120 0.000 0.000 0.287 346 V C 0.294 176.370 176.094 -0.030 0.000 1.020 346 V CA -0.526 61.754 62.300 -0.034 0.000 0.850 346 V CB 1.434 33.241 31.823 -0.026 0.000 0.987 346 V HN 0.959 nan 8.190 nan 0.000 0.436 347 S N 3.551 119.231 115.700 -0.032 0.000 2.690 347 S HA 0.635 5.105 4.470 0.000 0.000 0.285 347 S C -0.656 173.928 174.600 -0.026 0.000 1.135 347 S CA -0.707 57.477 58.200 -0.027 0.000 1.020 347 S CB 1.878 65.061 63.200 -0.027 0.000 1.159 347 S HN 0.683 nan 8.310 nan 0.000 0.534 348 D N 0.000 120.386 120.400 -0.023 0.000 6.856 348 D HA 0.000 4.640 4.640 0.000 0.000 0.175 348 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 348 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 348 D HN 0.000 nan 8.370 nan 0.000 0.683