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 1xtp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSXPXXXX XXRNLPISGR DTNGKTYRST DEXWKAELTG DLYDPEKGWY DATA SEQUENCE GKALEYWRTV PATVSGVLGG XDHVHDVDIE GSRNFIASLP GHGTSRALDC DATA SEQUENCE GAGIGRITKN LLTKLYATTD LLEPVKHXLE EAKRELAGXP VGKFILASXE DATA SEQUENCE TATLPPNTYD LIVIQWTAIY LTDADFVKFF KHCQQALTPN GYIFFKENCS DATA SEQUENCE XXDRFLVDKE DSSLTRSDIH YKRLFNESGV RVVKEAFQEE WPTDLFPLKX DATA SEQUENCE YALK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.439 3.960 -0.868 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 P HA 0.563 nan 4.420 nan 0.000 0.266 2 P C -0.039 177.264 177.300 0.004 0.000 1.195 2 P CA 0.236 63.338 63.100 0.003 0.000 0.768 2 P CB 1.126 32.827 31.700 0.002 0.000 0.838 3 G N 0.146 108.949 108.800 0.005 0.000 2.759 3 G HA2 0.420 3.859 3.960 -0.868 0.000 0.297 3 G HA3 0.420 3.859 3.960 -0.868 0.000 0.297 3 G C -0.584 174.320 174.900 0.007 0.000 1.434 3 G CA -0.497 44.607 45.100 0.006 0.000 0.980 3 G HN 0.491 nan 8.290 nan 0.000 0.531 14 N N 1.363 120.053 118.700 -0.018 0.000 2.644 14 N HA 0.294 4.513 4.740 -0.868 0.000 0.313 14 N C -1.135 174.354 175.510 -0.034 0.000 1.863 14 N CA -0.144 52.888 53.050 -0.029 0.000 0.918 14 N CB 0.414 38.886 38.487 -0.025 0.000 1.320 14 N HN 0.388 nan 8.380 nan 0.000 0.490 15 L N 0.863 122.065 121.223 -0.034 0.000 2.452 15 L HA 0.387 4.206 4.340 -0.868 0.000 0.267 15 L C -1.506 175.335 176.870 -0.049 0.000 1.188 15 L CA -1.528 53.291 54.840 -0.034 0.000 0.821 15 L CB 0.123 42.165 42.059 -0.028 0.000 1.102 15 L HN 0.206 nan 8.230 nan 0.000 0.470 16 P HA 0.097 nan 4.420 nan 0.000 0.265 16 P C -0.759 176.507 177.300 -0.057 0.000 1.193 16 P CA 0.218 63.289 63.100 -0.048 0.000 0.765 16 P CB 0.314 31.997 31.700 -0.028 0.000 0.823 17 I N 2.007 122.530 120.570 -0.077 0.000 2.304 17 I HA 0.129 3.778 4.170 -0.868 0.000 0.291 17 I C 1.023 177.153 176.117 0.021 0.000 1.018 17 I CA -0.233 61.029 61.300 -0.064 0.000 1.260 17 I CB 0.827 38.724 38.000 -0.172 0.000 1.390 17 I HN 0.377 nan 8.210 nan 0.000 0.475 18 S N 4.566 120.232 115.700 -0.056 0.000 2.713 18 S HA 0.941 4.891 4.470 -0.868 0.000 0.277 18 S C 0.138 174.408 174.600 -0.550 0.000 1.168 18 S CA -0.223 57.892 58.200 -0.143 0.000 0.994 18 S CB 2.125 65.251 63.200 -0.123 0.000 1.054 18 S HN 0.881 nan 8.310 nan 0.000 0.555 19 G N -0.322 107.985 108.800 -0.823 0.000 2.348 19 G HA2 0.600 4.039 3.960 -0.868 0.000 0.296 19 G HA3 0.600 4.039 3.960 -0.868 0.000 0.296 19 G C -1.682 172.824 174.900 -0.656 0.000 1.258 19 G CA -0.599 43.737 45.100 -1.272 0.000 0.868 19 G HN 1.126 nan 8.290 nan 0.000 0.488 20 R N -0.806 119.428 120.500 -0.444 0.000 2.728 20 R HA 0.649 4.469 4.340 -0.868 0.000 0.274 20 R C -1.805 174.566 176.300 0.118 0.000 1.030 20 R CA -0.591 55.468 56.100 -0.068 0.000 0.876 20 R CB 1.230 31.464 30.300 -0.111 0.000 1.259 20 R HN 0.701 nan 8.270 nan 0.000 0.468 21 D N -0.727 119.753 120.400 0.133 0.000 2.442 21 D HA 0.200 4.319 4.640 -0.868 0.000 0.254 21 D C 0.797 177.143 176.300 0.076 0.000 1.069 21 D CA -0.327 53.762 54.000 0.147 0.000 1.017 21 D CB 1.289 42.200 40.800 0.186 0.000 1.172 21 D HN 0.653 nan 8.370 nan 0.000 0.561 22 T N -2.668 111.932 114.554 0.076 0.000 3.072 22 T HA -0.060 3.769 4.350 -0.868 0.000 0.266 22 T C 0.893 175.611 174.700 0.031 0.000 1.127 22 T CA 0.395 62.526 62.100 0.052 0.000 1.107 22 T CB -0.409 68.490 68.868 0.052 0.000 0.910 22 T HN 0.310 nan 8.240 nan 0.000 0.513 23 N N 1.419 120.137 118.700 0.029 0.000 2.446 23 N HA 0.177 4.396 4.740 -0.868 0.000 0.179 23 N C 1.602 177.108 175.510 -0.006 0.000 1.054 23 N CA 0.942 53.999 53.050 0.012 0.000 0.905 23 N CB 0.177 38.673 38.487 0.016 0.000 0.973 23 N HN 0.702 nan 8.380 nan 0.000 0.448 24 G N 0.764 109.556 108.800 -0.013 0.000 2.168 24 G HA2 -0.244 3.195 3.960 -0.868 0.000 0.197 24 G HA3 -0.244 3.195 3.960 -0.868 0.000 0.197 24 G C 0.044 174.896 174.900 -0.081 0.000 0.997 24 G CA -0.252 44.824 45.100 -0.040 0.000 0.658 24 G HN 0.359 nan 8.290 nan 0.000 0.513 25 K N 1.633 121.976 120.400 -0.095 0.000 2.350 25 K HA 0.491 4.290 4.320 -0.868 0.000 0.279 25 K C 0.773 177.175 176.600 -0.329 0.000 1.027 25 K CA 0.628 56.791 56.287 -0.208 0.000 0.969 25 K CB 0.305 32.681 32.500 -0.207 0.000 0.954 25 K HN 0.357 nan 8.250 nan 0.000 0.474 26 T N 0.566 114.867 114.554 -0.422 0.000 2.940 26 T HA 0.457 4.286 4.350 -0.868 0.000 0.288 26 T C -1.006 173.333 174.700 -0.602 0.000 1.033 26 T CA -0.720 61.146 62.100 -0.390 0.000 1.033 26 T CB 0.759 69.497 68.868 -0.217 0.000 1.079 26 T HN 0.416 nan 8.240 nan 0.000 0.496 27 Y N -0.991 119.243 120.300 -0.111 0.000 2.477 27 Y HA 0.626 4.901 4.550 -0.457 0.000 0.347 27 Y C 1.588 177.437 175.900 -0.085 0.000 0.981 27 Y CA -0.992 57.071 58.100 -0.061 0.000 1.033 27 Y CB 1.570 40.054 38.460 0.041 0.000 1.245 27 Y HN 0.842 nan 8.280 nan 0.000 0.455 28 R N 1.063 121.634 120.500 0.119 0.000 2.148 28 R HA 0.233 4.052 4.340 -0.868 0.000 0.223 28 R C 0.595 176.925 176.300 0.051 0.000 1.088 28 R CA 1.518 57.645 56.100 0.046 0.000 0.985 28 R CB -0.733 29.586 30.300 0.031 0.000 0.880 28 R HN 0.722 nan 8.270 nan 0.000 0.451 29 S N -3.855 111.906 115.700 0.102 0.000 2.615 29 S HA 0.300 4.249 4.470 -0.868 0.000 0.269 29 S C 0.956 175.590 174.600 0.056 0.000 1.161 29 S CA 0.174 58.412 58.200 0.064 0.000 0.817 29 S CB 1.299 64.504 63.200 0.008 0.000 1.131 29 S HN 0.468 nan 8.310 nan 0.000 0.467 30 T N -1.386 113.135 114.554 -0.056 0.000 2.904 30 T HA -0.042 3.787 4.350 -0.868 0.000 0.267 30 T C 0.989 175.471 174.700 -0.364 0.000 1.059 30 T CA 1.496 63.354 62.100 -0.403 0.000 1.137 30 T CB -0.819 67.815 68.868 -0.390 0.000 0.879 30 T HN 0.617 nan 8.240 nan 0.000 0.467 31 D N 1.500 121.836 120.400 -0.107 0.000 2.123 31 D HA -0.049 4.070 4.640 -0.868 0.000 0.196 31 D C 1.252 177.520 176.300 -0.053 0.000 0.992 31 D CA 0.891 54.883 54.000 -0.014 0.000 0.833 31 D CB -0.212 40.587 40.800 -0.002 0.000 0.954 31 D HN 0.642 nan 8.370 nan 0.000 0.455 35 K N 1.069 121.477 120.400 0.014 0.000 2.148 35 K HA -0.004 3.795 4.320 -0.868 0.000 0.204 35 K C 2.037 178.648 176.600 0.018 0.000 1.050 35 K CA 1.586 57.883 56.287 0.017 0.000 0.942 35 K CB -0.152 32.359 32.500 0.018 0.000 0.724 35 K HN 0.163 nan 8.250 nan 0.000 0.446 36 A N 1.066 123.884 122.820 -0.003 0.000 1.898 36 A HA -0.085 3.715 4.320 -0.868 0.000 0.214 36 A C 1.763 179.377 177.584 0.050 0.000 1.183 36 A CA 1.097 53.166 52.037 0.053 0.000 0.622 36 A CB -0.006 19.085 19.000 0.152 0.000 0.824 36 A HN 0.093 nan 8.150 nan 0.000 0.444 37 E N -0.379 119.819 120.200 -0.003 0.000 2.340 37 E HA 0.132 3.962 4.350 -0.868 0.000 0.194 37 E C 0.517 177.170 176.600 0.087 0.000 0.996 37 E CA 0.292 56.728 56.400 0.060 0.000 0.869 37 E CB 0.150 29.830 29.700 -0.033 0.000 0.835 37 E HN 0.553 nan 8.360 nan 0.000 0.493 38 L N 2.384 123.625 121.223 0.030 0.000 3.073 38 L HA 0.159 3.978 4.340 -0.868 0.000 0.242 38 L C 0.477 177.363 176.870 0.027 0.000 1.317 38 L CA -0.264 54.576 54.840 -0.001 0.000 1.081 38 L CB -0.091 41.915 42.059 -0.089 0.000 1.456 38 L HN -0.060 nan 8.230 nan 0.000 0.525 39 T N -2.718 111.870 114.554 0.056 0.000 2.913 39 T HA 0.679 4.509 4.350 -0.868 0.000 0.287 39 T C 0.835 175.573 174.700 0.063 0.000 1.008 39 T CA 0.263 62.395 62.100 0.054 0.000 1.067 39 T CB 2.250 71.152 68.868 0.058 0.000 0.996 39 T HN 0.475 nan 8.240 nan 0.000 0.513 40 G N 1.925 110.759 108.800 0.057 0.000 2.601 40 G HA2 -0.209 3.230 3.960 -0.868 0.000 0.252 40 G HA3 -0.209 3.230 3.960 -0.868 0.000 0.252 40 G C -0.428 174.518 174.900 0.076 0.000 1.294 40 G CA 0.091 45.229 45.100 0.064 0.000 0.912 40 G HN 1.224 nan 8.290 nan 0.000 0.574 41 D N 0.696 121.149 120.400 0.089 0.000 2.346 41 D HA 0.321 4.440 4.640 -0.868 0.000 0.260 41 D C 1.904 178.276 176.300 0.119 0.000 1.252 41 D CA -0.158 53.914 54.000 0.120 0.000 0.895 41 D CB 0.228 41.105 40.800 0.128 0.000 1.097 41 D HN 0.450 nan 8.370 nan 0.000 0.489 42 L N 3.320 124.601 121.223 0.097 0.000 2.265 42 L HA -0.186 3.634 4.340 -0.868 0.000 0.215 42 L C 0.875 177.671 176.870 -0.124 0.000 1.117 42 L CA 0.863 55.702 54.840 -0.003 0.000 0.782 42 L CB -0.328 41.714 42.059 -0.028 0.000 0.914 42 L HN 0.577 nan 8.230 nan 0.000 0.441 43 Y N -1.545 118.873 120.300 0.196 0.000 2.468 43 Y HA 0.105 4.144 4.550 -0.852 0.000 0.268 43 Y C 0.984 176.951 175.900 0.112 0.000 1.177 43 Y CA -0.858 57.335 58.100 0.156 0.000 1.265 43 Y CB -0.107 38.415 38.460 0.103 0.000 1.103 43 Y HN 0.055 nan 8.280 nan 0.000 0.522 44 D N 2.799 123.311 120.400 0.187 0.000 2.450 44 D HA -0.026 4.094 4.640 -0.868 0.000 0.247 44 D C -1.681 174.689 176.300 0.116 0.000 1.162 44 D CA -1.158 52.923 54.000 0.135 0.000 0.879 44 D CB 1.630 42.493 40.800 0.106 0.000 1.163 44 D HN 0.095 nan 8.370 nan 0.000 0.472 45 P HA -0.076 nan 4.420 nan 0.000 0.223 45 P C 0.481 177.825 177.300 0.073 0.000 1.151 45 P CA 1.060 64.215 63.100 0.092 0.000 0.787 45 P CB 0.429 32.177 31.700 0.081 0.000 0.788 46 E N -0.646 119.595 120.200 0.068 0.000 2.340 46 E HA 0.093 3.922 4.350 -0.868 0.000 0.198 46 E C 1.578 178.215 176.600 0.062 0.000 0.961 46 E CA 0.358 56.792 56.400 0.058 0.000 0.905 46 E CB 0.238 29.968 29.700 0.051 0.000 0.884 46 E HN 0.242 nan 8.360 nan 0.000 0.491 47 K N 0.137 120.579 120.400 0.071 0.000 2.450 47 K HA 0.181 3.980 4.320 -0.868 0.000 0.206 47 K C 0.473 177.128 176.600 0.092 0.000 1.148 47 K CA -0.043 56.290 56.287 0.077 0.000 1.014 47 K CB 1.732 34.276 32.500 0.072 0.000 0.966 47 K HN -0.065 nan 8.250 nan 0.000 0.566 48 G N 0.607 109.461 108.800 0.091 0.000 2.332 48 G HA2 -0.011 3.428 3.960 -0.868 0.000 0.310 48 G HA3 -0.011 3.428 3.960 -0.868 0.000 0.310 48 G C 0.219 175.175 174.900 0.094 0.000 1.123 48 G CA -0.645 44.514 45.100 0.098 0.000 0.873 48 G HN 0.218 nan 8.290 nan 0.000 0.460 49 W N 2.698 123.947 121.300 -0.084 0.000 2.302 49 W HA -0.253 3.924 4.660 -0.806 0.000 0.320 49 W C 0.961 177.375 176.519 -0.176 0.000 1.241 49 W CA 1.592 58.847 57.345 -0.150 0.000 1.264 49 W CB -0.173 29.126 29.460 -0.267 0.000 1.154 49 W HN 0.651 nan 8.180 nan 0.000 0.483 50 Y N 0.521 120.749 120.300 -0.120 0.000 2.243 50 Y HA 0.023 4.072 4.550 -0.835 0.000 0.293 50 Y C 2.979 178.812 175.900 -0.112 0.000 1.124 50 Y CA 1.853 59.819 58.100 -0.224 0.000 1.159 50 Y CB -1.353 36.864 38.460 -0.404 0.000 1.008 50 Y HN -0.018 nan 8.280 nan 0.000 0.527 51 G N 0.054 108.913 108.800 0.097 0.000 2.440 51 G HA2 -0.253 3.187 3.960 -0.868 0.000 0.218 51 G HA3 -0.253 3.187 3.960 -0.868 0.000 0.218 51 G C 1.664 176.623 174.900 0.098 0.000 1.154 51 G CA 0.936 46.126 45.100 0.150 0.000 0.767 51 G HN 0.311 nan 8.290 nan 0.000 0.552 52 K N 0.474 120.898 120.400 0.040 0.000 2.147 52 K HA 0.078 3.877 4.320 -0.868 0.000 0.205 52 K C 2.872 179.502 176.600 0.048 0.000 1.049 52 K CA 0.882 57.188 56.287 0.032 0.000 0.936 52 K CB -0.122 32.371 32.500 -0.012 0.000 0.722 52 K HN 0.297 nan 8.250 nan 0.000 0.446 53 A N 1.238 124.061 122.820 0.005 0.000 1.898 53 A HA -0.050 3.749 4.320 -0.868 0.000 0.214 53 A C 2.065 179.775 177.584 0.209 0.000 1.183 53 A CA 0.894 52.968 52.037 0.061 0.000 0.622 53 A CB -0.453 18.513 19.000 -0.056 0.000 0.824 53 A HN 0.117 nan 8.150 nan 0.000 0.444 54 L N -0.671 120.642 121.223 0.151 0.000 2.093 54 L HA -0.171 3.648 4.340 -0.868 0.000 0.208 54 L C 2.633 179.620 176.870 0.194 0.000 1.085 54 L CA 1.709 56.655 54.840 0.176 0.000 0.755 54 L CB -0.432 41.717 42.059 0.150 0.000 0.904 54 L HN 0.468 nan 8.230 nan 0.000 0.435 55 E N -0.041 120.253 120.200 0.155 0.000 2.106 55 E HA -0.266 3.563 4.350 -0.868 0.000 0.192 55 E C 2.057 178.721 176.600 0.106 0.000 0.984 55 E CA 1.273 57.743 56.400 0.116 0.000 0.806 55 E CB -0.374 29.381 29.700 0.092 0.000 0.750 55 E HN 0.445 nan 8.360 nan 0.000 0.458 56 Y N -0.941 119.359 120.300 -0.001 0.000 2.181 56 Y HA -0.181 3.853 4.550 -0.859 0.000 0.288 56 Y C 1.557 177.365 175.900 -0.153 0.000 1.146 56 Y CA 2.094 60.127 58.100 -0.112 0.000 1.164 56 Y CB -0.443 37.906 38.460 -0.185 0.000 0.982 56 Y HN 0.103 nan 8.280 nan 0.000 0.515 57 W N 0.584 121.920 121.300 0.059 0.000 2.595 57 W HA 0.020 4.155 4.660 -0.876 0.000 0.257 57 W C 2.653 179.208 176.519 0.059 0.000 1.267 57 W CA 1.061 58.409 57.345 0.005 0.000 1.300 57 W CB -0.217 29.264 29.460 0.034 0.000 1.120 57 W HN -0.065 nan 8.180 nan 0.000 0.618 58 R N 0.414 121.044 120.500 0.216 0.000 2.105 58 R HA -0.167 3.652 4.340 -0.868 0.000 0.239 58 R C 1.622 177.905 176.300 -0.027 0.000 1.135 58 R CA 2.032 58.226 56.100 0.156 0.000 0.967 58 R CB -0.473 29.862 30.300 0.059 0.000 0.861 58 R HN 0.180 nan 8.270 nan 0.000 0.442 59 T N -2.314 112.175 114.554 -0.109 0.000 3.105 59 T HA 0.259 4.088 4.350 -0.868 0.000 0.253 59 T C 0.373 174.963 174.700 -0.183 0.000 1.047 59 T CA -0.461 61.528 62.100 -0.186 0.000 0.944 59 T CB 0.469 69.223 68.868 -0.189 0.000 1.016 59 T HN -0.125 nan 8.240 nan 0.000 0.544 60 V N 3.757 123.595 119.914 -0.126 0.000 2.555 60 V HA 0.269 3.868 4.120 -0.868 0.000 0.286 60 V C -2.098 174.096 176.094 0.168 0.000 1.044 60 V CA -1.931 60.312 62.300 -0.097 0.000 1.026 60 V CB 0.648 32.357 31.823 -0.190 0.000 0.981 60 V HN 0.256 nan 8.190 nan 0.000 0.480 61 P HA 0.087 nan 4.420 nan 0.000 0.266 61 P C -0.307 177.111 177.300 0.197 0.000 1.195 61 P CA -0.017 63.162 63.100 0.131 0.000 0.768 61 P CB 0.483 32.216 31.700 0.055 0.000 0.838 62 A N 2.400 125.345 122.820 0.208 0.000 3.063 62 A HA 0.429 4.228 4.320 -0.868 0.000 0.263 62 A C 0.536 178.171 177.584 0.085 0.000 1.736 62 A CA 0.185 52.294 52.037 0.120 0.000 1.408 62 A CB -1.174 17.883 19.000 0.094 0.000 1.108 62 A HN 0.567 nan 8.150 nan 0.000 0.621 63 T N -3.807 110.799 114.554 0.088 0.000 2.883 63 T HA 0.410 4.239 4.350 -0.868 0.000 0.296 63 T C 0.847 175.584 174.700 0.062 0.000 1.117 63 T CA -0.159 61.975 62.100 0.057 0.000 1.006 63 T CB 1.075 69.967 68.868 0.041 0.000 1.191 63 T HN 0.100 nan 8.240 nan 0.000 0.508 64 V N 1.398 121.329 119.914 0.028 0.000 2.392 64 V HA -0.146 3.454 4.120 -0.868 0.000 0.249 64 V C 2.948 179.066 176.094 0.040 0.000 1.059 64 V CA 2.492 64.805 62.300 0.022 0.000 1.051 64 V CB -0.908 30.879 31.823 -0.060 0.000 0.658 64 V HN 1.060 nan 8.190 nan 0.000 0.455 65 S N 0.203 115.912 115.700 0.016 0.000 2.368 65 S HA -0.131 3.818 4.470 -0.868 0.000 0.225 65 S C 2.090 176.719 174.600 0.048 0.000 1.030 65 S CA 1.661 59.866 58.200 0.007 0.000 0.999 65 S CB -0.566 62.625 63.200 -0.015 0.000 0.844 65 S HN 0.653 nan 8.310 nan 0.000 0.459 66 G N 0.980 109.827 108.800 0.079 0.000 2.421 66 G HA2 -0.176 3.263 3.960 -0.868 0.000 0.216 66 G HA3 -0.176 3.263 3.960 -0.868 0.000 0.216 66 G C 1.545 176.609 174.900 0.274 0.000 1.171 66 G CA 1.370 46.550 45.100 0.134 0.000 0.775 66 G HN 0.745 nan 8.290 nan 0.000 0.543 67 V N -1.569 118.512 119.914 0.279 0.000 2.871 67 V HA 0.255 3.854 4.120 -0.868 0.000 0.256 67 V C 2.131 178.382 176.094 0.261 0.000 1.082 67 V CA 0.929 63.441 62.300 0.353 0.000 1.105 67 V CB -0.275 31.681 31.823 0.221 0.000 0.713 67 V HN 0.278 nan 8.190 nan 0.000 0.473 68 L N 1.427 122.736 121.223 0.144 0.000 2.741 68 L HA 0.502 4.322 4.340 -0.868 0.000 0.237 68 L C 1.628 178.488 176.870 -0.017 0.000 1.178 68 L CA 0.404 55.258 54.840 0.024 0.000 0.973 68 L CB -0.419 41.678 42.059 0.063 0.000 1.255 68 L HN 0.582 nan 8.230 nan 0.000 0.498 69 G N 0.860 109.688 108.800 0.046 0.000 2.305 69 G HA2 -0.144 3.295 3.960 -0.868 0.000 0.287 69 G HA3 -0.144 3.295 3.960 -0.868 0.000 0.287 69 G C 0.758 175.655 174.900 -0.004 0.000 1.036 69 G CA 0.407 45.519 45.100 0.020 0.000 0.887 69 G HN 0.792 nan 8.290 nan 0.000 0.505 73 H N 1.104 120.218 119.070 0.074 0.000 2.555 73 H HA 0.108 4.143 4.556 -0.868 0.000 0.269 73 H C 1.962 177.347 175.328 0.095 0.000 0.988 73 H CA 1.081 57.174 56.048 0.076 0.000 1.178 73 H CB 0.372 30.150 29.762 0.027 0.000 1.373 73 H HN 0.208 nan 8.280 nan 0.000 0.588 74 V N -1.492 118.538 119.914 0.194 0.000 3.541 74 V HA -0.061 3.538 4.120 -0.868 0.000 0.267 74 V C 2.149 178.475 176.094 0.387 0.000 1.213 74 V CA 0.981 63.412 62.300 0.219 0.000 1.149 74 V CB -0.508 31.388 31.823 0.123 0.000 0.822 74 V HN 0.219 nan 8.190 nan 0.000 0.462 75 H N 1.835 121.060 119.070 0.257 0.000 2.267 75 H HA -0.150 3.885 4.556 -0.869 0.000 0.297 75 H C 1.994 177.459 175.328 0.229 0.000 1.080 75 H CA 2.600 58.801 56.048 0.256 0.000 1.278 75 H CB -0.238 29.631 29.762 0.179 0.000 1.365 75 H HN 0.407 nan 8.280 nan 0.000 0.489 76 D N -0.178 120.301 120.400 0.132 0.000 2.104 76 D HA -0.169 3.951 4.640 -0.868 0.000 0.194 76 D C 2.430 178.759 176.300 0.048 0.000 0.994 76 D CA 1.409 55.438 54.000 0.049 0.000 0.830 76 D CB -0.752 40.133 40.800 0.141 0.000 0.959 76 D HN 0.335 nan 8.370 nan 0.000 0.452 77 V N 1.262 121.261 119.914 0.142 0.000 2.343 77 V HA -0.260 3.339 4.120 -0.868 0.000 0.247 77 V C 1.990 178.188 176.094 0.173 0.000 1.051 77 V CA 2.497 64.904 62.300 0.179 0.000 1.036 77 V CB -0.289 31.690 31.823 0.260 0.000 0.654 77 V HN 0.039 nan 8.190 nan 0.000 0.451 78 D N -0.440 120.097 120.400 0.229 0.000 2.104 78 D HA -0.191 3.928 4.640 -0.868 0.000 0.194 78 D C 1.978 178.265 176.300 -0.023 0.000 0.994 78 D CA 2.050 56.119 54.000 0.115 0.000 0.830 78 D CB -0.200 40.737 40.800 0.230 0.000 0.959 78 D HN 0.396 nan 8.370 nan 0.000 0.452 79 I N 0.463 120.977 120.570 -0.093 0.000 2.315 79 I HA -0.136 3.514 4.170 -0.868 0.000 0.248 79 I C 2.293 178.374 176.117 -0.060 0.000 1.117 79 I CA 1.050 62.279 61.300 -0.118 0.000 1.404 79 I CB -1.200 36.663 38.000 -0.229 0.000 1.071 79 I HN 0.189 nan 8.210 nan 0.000 0.419 80 E N 1.280 121.463 120.200 -0.028 0.000 2.072 80 E HA -0.128 3.701 4.350 -0.868 0.000 0.191 80 E C 2.282 178.885 176.600 0.005 0.000 0.985 80 E CA 1.523 57.921 56.400 -0.003 0.000 0.801 80 E CB -0.582 29.132 29.700 0.023 0.000 0.750 80 E HN 0.392 nan 8.360 nan 0.000 0.452 81 G N -0.372 108.437 108.800 0.014 0.000 2.440 81 G HA2 -0.286 3.153 3.960 -0.868 0.000 0.218 81 G HA3 -0.286 3.153 3.960 -0.868 0.000 0.218 81 G C 1.845 176.759 174.900 0.023 0.000 1.154 81 G CA 1.105 46.215 45.100 0.016 0.000 0.767 81 G HN 0.327 nan 8.290 nan 0.000 0.552 82 S N -0.243 115.449 115.700 -0.013 0.000 2.368 82 S HA -0.065 3.885 4.470 -0.868 0.000 0.224 82 S C 2.251 176.768 174.600 -0.138 0.000 1.029 82 S CA 1.092 59.258 58.200 -0.058 0.000 0.988 82 S CB -0.205 62.918 63.200 -0.128 0.000 0.838 82 S HN 0.458 nan 8.310 nan 0.000 0.462 83 R N 1.475 121.915 120.500 -0.101 0.000 2.073 83 R HA -0.092 3.727 4.340 -0.868 0.000 0.234 83 R C 1.738 177.992 176.300 -0.077 0.000 1.134 83 R CA 1.578 57.620 56.100 -0.098 0.000 0.952 83 R CB -0.300 29.964 30.300 -0.060 0.000 0.850 83 R HN 0.296 nan 8.270 nan 0.000 0.433 84 N N 0.153 118.836 118.700 -0.027 0.000 2.166 84 N HA -0.185 4.034 4.740 -0.868 0.000 0.186 84 N C 1.481 176.982 175.510 -0.016 0.000 1.019 84 N CA 1.183 54.224 53.050 -0.015 0.000 0.856 84 N CB -0.469 38.028 38.487 0.017 0.000 0.993 84 N HN 0.190 nan 8.380 nan 0.000 0.426 85 F N 1.623 121.501 119.950 -0.121 0.000 2.075 85 F HA -0.022 3.986 4.527 -0.866 0.000 0.297 85 F C 2.121 177.785 175.800 -0.225 0.000 1.113 85 F CA 1.084 59.011 58.000 -0.122 0.000 1.218 85 F CB -0.300 38.685 39.000 -0.025 0.000 0.984 85 F HN -0.103 nan 8.300 nan 0.000 0.472 86 I N 0.305 120.757 120.570 -0.197 0.000 2.286 86 I HA -0.311 3.338 4.170 -0.868 0.000 0.248 86 I C 2.660 178.387 176.117 -0.649 0.000 1.115 86 I CA 1.166 62.186 61.300 -0.466 0.000 1.392 86 I CB -0.933 36.818 38.000 -0.414 0.000 1.065 86 I HN 0.244 nan 8.210 nan 0.000 0.418 87 A N 0.645 123.247 122.820 -0.363 0.000 1.940 87 A HA -0.247 3.552 4.320 -0.868 0.000 0.219 87 A C 2.404 179.875 177.584 -0.188 0.000 1.176 87 A CA 2.259 54.170 52.037 -0.210 0.000 0.631 87 A CB -0.819 18.123 19.000 -0.097 0.000 0.814 87 A HN 0.545 nan 8.150 nan 0.000 0.446 88 S N -0.869 114.658 115.700 -0.289 0.000 2.603 88 S HA 0.256 4.205 4.470 -0.868 0.000 0.220 88 S C 0.452 174.872 174.600 -0.300 0.000 0.967 88 S CA -0.271 57.776 58.200 -0.253 0.000 0.920 88 S CB -0.607 62.422 63.200 -0.284 0.000 0.773 88 S HN 0.360 nan 8.310 nan 0.000 0.529 89 L N 2.603 123.563 121.223 -0.439 0.000 2.313 89 L HA 0.401 4.220 4.340 -0.868 0.000 0.282 89 L C -2.521 174.360 176.870 0.020 0.000 1.092 89 L CA -2.269 52.309 54.840 -0.436 0.000 0.831 89 L CB 0.308 41.818 42.059 -0.916 0.000 1.159 89 L HN -0.013 nan 8.230 nan 0.000 0.442 90 P HA 0.045 nan 4.420 nan 0.000 0.268 90 P C 0.671 178.111 177.300 0.234 0.000 1.204 90 P CA 0.143 63.327 63.100 0.140 0.000 0.768 90 P CB 0.778 32.538 31.700 0.100 0.000 0.842 91 G N 2.234 111.106 108.800 0.120 0.000 2.390 91 G HA2 -0.233 3.206 3.960 -0.868 0.000 0.299 91 G HA3 -0.233 3.206 3.960 -0.868 0.000 0.299 91 G C 0.340 175.329 174.900 0.148 0.000 1.002 91 G CA 0.056 45.195 45.100 0.066 0.000 0.979 91 G HN 0.886 nan 8.290 nan 0.000 0.513 92 H N -0.437 118.739 119.070 0.176 0.000 2.722 92 H HA 0.578 4.613 4.556 -0.867 0.000 0.328 92 H C 0.886 176.293 175.328 0.132 0.000 1.067 92 H CA -0.458 55.743 56.048 0.254 0.000 1.447 92 H CB 0.820 30.688 29.762 0.176 0.000 1.469 92 H HN 0.306 nan 8.280 nan 0.000 0.544 93 G N 1.199 110.102 108.800 0.171 0.000 2.599 93 G HA2 0.291 3.730 3.960 -0.868 0.000 0.264 93 G HA3 0.291 3.730 3.960 -0.868 0.000 0.264 93 G C 0.519 175.497 174.900 0.129 0.000 1.200 93 G CA -0.049 45.099 45.100 0.079 0.000 0.896 93 G HN 0.855 nan 8.290 nan 0.000 0.536 94 T N -3.081 111.492 114.554 0.032 0.000 3.275 94 T HA 0.308 4.138 4.350 -0.868 0.000 0.298 94 T C 1.394 176.143 174.700 0.082 0.000 0.988 94 T CA 0.259 62.299 62.100 -0.099 0.000 0.936 94 T CB 0.500 69.221 68.868 -0.245 0.000 1.159 94 T HN 0.258 nan 8.240 nan 0.000 0.519 95 S N 1.453 117.265 115.700 0.186 0.000 2.310 95 S HA 0.306 4.255 4.470 -0.868 0.000 0.205 95 S C 0.813 175.540 174.600 0.212 0.000 1.020 95 S CA 0.055 58.340 58.200 0.141 0.000 0.939 95 S CB 0.077 63.312 63.200 0.058 0.000 0.919 95 S HN 0.456 nan 8.310 nan 0.000 0.501 96 R N 0.642 121.253 120.500 0.184 0.000 2.494 96 R HA 0.669 4.489 4.340 -0.868 0.000 0.305 96 R C -1.327 175.053 176.300 0.132 0.000 0.959 96 R CA -0.297 55.884 56.100 0.136 0.000 0.864 96 R CB 1.484 31.778 30.300 -0.011 0.000 1.159 96 R HN 0.391 nan 8.270 nan 0.000 0.446 97 A N 3.519 126.343 122.820 0.006 0.000 2.350 97 A HA 0.708 4.507 4.320 -0.868 0.000 0.318 97 A C -1.754 175.712 177.584 -0.197 0.000 1.132 97 A CA -0.680 51.200 52.037 -0.262 0.000 0.811 97 A CB 1.608 20.194 19.000 -0.689 0.000 1.313 97 A HN 0.534 nan 8.150 nan 0.000 0.454 98 L N 0.734 121.665 121.223 -0.487 0.000 2.438 98 L HA 0.609 4.428 4.340 -0.868 0.000 0.270 98 L C -1.564 175.100 176.870 -0.343 0.000 0.972 98 L CA -0.223 54.272 54.840 -0.575 0.000 0.831 98 L CB 2.034 43.391 42.059 -1.170 0.000 1.273 98 L HN 0.639 nan 8.230 nan 0.000 0.405 99 D N 4.227 124.490 120.400 -0.228 0.000 2.454 99 D HA 0.325 4.444 4.640 -0.868 0.000 0.225 99 D C -0.979 175.258 176.300 -0.105 0.000 1.081 99 D CA -0.043 53.878 54.000 -0.132 0.000 0.864 99 D CB 0.582 41.325 40.800 -0.095 0.000 1.040 99 D HN 0.618 nan 8.370 nan 0.000 0.517 100 C N 2.270 121.523 119.300 -0.077 0.000 2.452 100 C HA 0.705 4.644 4.460 -0.868 0.000 0.379 100 C C 1.448 176.416 174.990 -0.037 0.000 1.275 100 C CA -0.194 58.794 59.018 -0.051 0.000 2.056 100 C CB 0.394 28.136 27.740 0.003 0.000 2.506 100 C HN 0.868 nan 8.230 nan 0.000 0.560 101 G N 2.574 111.333 108.800 -0.067 0.000 2.366 101 G HA2 -0.091 3.349 3.960 -0.868 0.000 0.299 101 G HA3 -0.091 3.349 3.960 -0.868 0.000 0.299 101 G C 0.856 175.717 174.900 -0.064 0.000 1.020 101 G CA 0.490 45.543 45.100 -0.079 0.000 1.026 101 G HN 1.310 nan 8.290 nan 0.000 0.512 102 A N -0.594 122.190 122.820 -0.060 0.000 2.067 102 A HA 0.439 4.238 4.320 -0.868 0.000 0.219 102 A C 2.954 180.522 177.584 -0.026 0.000 1.158 102 A CA 2.025 54.046 52.037 -0.027 0.000 0.661 102 A CB -0.528 18.457 19.000 -0.026 0.000 0.801 102 A HN 2.684 nan 8.150 nan 0.000 0.452 103 G N 0.237 108.983 108.800 -0.091 0.000 2.596 103 G HA2 -0.399 3.040 3.960 -0.868 0.000 0.304 103 G HA3 -0.399 3.040 3.960 -0.868 0.000 0.304 103 G C 0.889 175.763 174.900 -0.044 0.000 1.189 103 G CA 1.042 46.073 45.100 -0.115 0.000 0.986 103 G HN 1.416 nan 8.290 nan 0.000 0.548 104 I N -0.426 120.144 120.570 -0.001 0.000 3.810 104 I HA 0.544 4.194 4.170 -0.868 0.000 0.322 104 I C 1.526 177.681 176.117 0.063 0.000 1.288 104 I CA 0.858 62.174 61.300 0.027 0.000 1.143 104 I CB -0.192 37.827 38.000 0.032 0.000 1.012 104 I HN 2.180 nan 8.210 nan 0.000 0.423 105 G N 2.331 111.171 108.800 0.067 0.000 2.149 105 G HA2 -0.316 3.123 3.960 -0.868 0.000 0.235 105 G HA3 -0.316 3.123 3.960 -0.868 0.000 0.235 105 G C 0.993 175.947 174.900 0.090 0.000 1.018 105 G CA 0.468 45.616 45.100 0.079 0.000 0.728 105 G HN 0.587 nan 8.290 nan 0.000 0.508 106 R N -0.190 120.375 120.500 0.108 0.000 2.083 106 R HA -0.003 3.816 4.340 -0.868 0.000 0.237 106 R C 2.526 178.935 176.300 0.181 0.000 1.137 106 R CA 1.899 58.090 56.100 0.152 0.000 0.951 106 R CB -0.272 30.146 30.300 0.196 0.000 0.851 106 R HN 0.578 nan 8.270 nan 0.000 0.434 107 I N 0.038 120.696 120.570 0.146 0.000 2.252 107 I HA -0.211 3.438 4.170 -0.868 0.000 0.245 107 I C 2.129 178.290 176.117 0.073 0.000 1.102 107 I CA 1.413 62.779 61.300 0.110 0.000 1.385 107 I CB -0.365 37.684 38.000 0.082 0.000 1.064 107 I HN 0.228 nan 8.210 nan 0.000 0.414 108 T N 0.559 115.146 114.554 0.055 0.000 2.708 108 T HA -0.242 3.587 4.350 -0.868 0.000 0.266 108 T C 1.936 176.675 174.700 0.064 0.000 1.037 108 T CA 1.551 63.674 62.100 0.038 0.000 1.146 108 T CB -0.195 68.677 68.868 0.007 0.000 0.865 108 T HN 0.277 nan 8.240 nan 0.000 0.435 109 K N 0.904 121.354 120.400 0.083 0.000 2.057 109 K HA -0.033 3.766 4.320 -0.868 0.000 0.207 109 K C 1.864 178.522 176.600 0.097 0.000 1.049 109 K CA 1.221 57.562 56.287 0.089 0.000 0.931 109 K CB 0.041 32.597 32.500 0.093 0.000 0.714 109 K HN 0.225 nan 8.250 nan 0.000 0.440 110 N N -0.247 118.526 118.700 0.121 0.000 2.282 110 N HA -0.016 4.203 4.740 -0.868 0.000 0.185 110 N C 1.021 176.579 175.510 0.080 0.000 1.099 110 N CA 0.394 53.523 53.050 0.130 0.000 0.878 110 N CB 0.755 39.382 38.487 0.233 0.000 0.993 110 N HN 0.149 nan 8.380 nan 0.000 0.481 111 L N -0.215 121.047 121.223 0.065 0.000 2.678 111 L HA 0.306 4.125 4.340 -0.868 0.000 0.187 111 L C 1.593 178.504 176.870 0.068 0.000 1.073 111 L CA 0.660 55.522 54.840 0.037 0.000 0.883 111 L CB -0.516 41.542 42.059 -0.002 0.000 1.501 111 L HN -0.157 nan 8.230 nan 0.000 0.488 112 L N 0.140 121.416 121.223 0.088 0.000 2.156 112 L HA -0.081 3.738 4.340 -0.868 0.000 0.208 112 L C 2.210 179.190 176.870 0.183 0.000 1.095 112 L CA 1.648 56.594 54.840 0.175 0.000 0.770 112 L CB -1.056 41.044 42.059 0.068 0.000 0.914 112 L HN 0.469 nan 8.230 nan 0.000 0.439 113 T N -3.159 111.457 114.554 0.103 0.000 3.007 113 T HA -0.130 3.699 4.350 -0.868 0.000 0.270 113 T C 1.665 176.402 174.700 0.062 0.000 1.107 113 T CA 0.808 62.958 62.100 0.083 0.000 1.118 113 T CB -0.149 68.757 68.868 0.065 0.000 0.889 113 T HN 0.311 nan 8.240 nan 0.000 0.506 114 K N 0.216 120.647 120.400 0.051 0.000 2.361 114 K HA 0.345 4.145 4.320 -0.868 0.000 0.196 114 K C 1.664 178.247 176.600 -0.028 0.000 1.039 114 K CA 0.371 56.666 56.287 0.014 0.000 1.001 114 K CB 0.127 32.634 32.500 0.011 0.000 0.795 114 K HN 0.346 nan 8.250 nan 0.000 0.495 115 L N -0.966 120.232 121.223 -0.041 0.000 2.642 115 L HA 0.202 4.021 4.340 -0.868 0.000 0.233 115 L C -0.193 176.373 176.870 -0.507 0.000 1.077 115 L CA -0.131 54.554 54.840 -0.258 0.000 0.879 115 L CB 0.455 42.328 42.059 -0.310 0.000 1.151 115 L HN -0.013 nan 8.230 nan 0.000 0.495 116 Y N -1.142 119.163 120.300 0.008 0.000 2.409 116 Y HA 0.494 4.523 4.550 -0.867 0.000 0.343 116 Y C 1.013 176.918 175.900 0.009 0.000 0.973 116 Y CA -0.549 57.559 58.100 0.014 0.000 1.064 116 Y CB 1.698 40.172 38.460 0.022 0.000 1.207 116 Y HN -0.149 nan 8.280 nan 0.000 0.452 117 A N 1.645 124.540 122.820 0.124 0.000 1.908 117 A HA -0.035 3.765 4.320 -0.868 0.000 0.218 117 A C 0.622 178.254 177.584 0.080 0.000 1.181 117 A CA 1.834 53.915 52.037 0.072 0.000 0.627 117 A CB -0.431 18.597 19.000 0.046 0.000 0.818 117 A HN 0.662 nan 8.150 nan 0.000 0.445 118 T N -0.629 113.988 114.554 0.105 0.000 2.916 118 T HA 0.541 4.371 4.350 -0.868 0.000 0.298 118 T C -0.999 173.745 174.700 0.073 0.000 1.031 118 T CA -0.398 61.742 62.100 0.068 0.000 0.993 118 T CB 1.894 70.785 68.868 0.038 0.000 1.045 118 T HN 0.055 nan 8.240 nan 0.000 0.454 119 T N 3.023 117.591 114.554 0.024 0.000 2.812 119 T HA 0.494 4.323 4.350 -0.868 0.000 0.282 119 T C -0.849 173.795 174.700 -0.094 0.000 0.990 119 T CA -0.833 61.251 62.100 -0.027 0.000 0.960 119 T CB 1.231 70.076 68.868 -0.038 0.000 0.948 119 T HN 0.440 nan 8.240 nan 0.000 0.438 120 D N 1.951 122.304 120.400 -0.078 0.000 2.277 120 D HA 0.611 4.730 4.640 -0.868 0.000 0.250 120 D C -0.497 175.667 176.300 -0.227 0.000 1.032 120 D CA -0.462 53.446 54.000 -0.152 0.000 0.947 120 D CB 1.452 42.251 40.800 -0.001 0.000 1.159 120 D HN 0.191 nan 8.370 nan 0.000 0.460 121 L N 0.943 121.992 121.223 -0.289 0.000 2.365 121 L HA 0.503 4.322 4.340 -0.868 0.000 0.273 121 L C -0.765 176.034 176.870 -0.119 0.000 1.000 121 L CA -0.580 54.132 54.840 -0.215 0.000 0.819 121 L CB 1.911 43.816 42.059 -0.257 0.000 1.284 121 L HN 0.182 nan 8.230 nan 0.000 0.418 122 L N 3.174 124.346 121.223 -0.085 0.000 2.372 122 L HA 0.796 4.616 4.340 -0.868 0.000 0.274 122 L C -1.334 175.502 176.870 -0.058 0.000 0.988 122 L CA -0.182 54.625 54.840 -0.055 0.000 0.833 122 L CB 1.510 43.537 42.059 -0.054 0.000 1.236 122 L HN 0.712 nan 8.230 nan 0.000 0.410 123 E N 6.740 126.912 120.200 -0.046 0.000 2.343 123 E HA 0.395 4.224 4.350 -0.868 0.000 0.286 123 E C -2.647 173.914 176.600 -0.066 0.000 0.915 123 E CA -1.477 54.879 56.400 -0.073 0.000 0.784 123 E CB 2.110 31.776 29.700 -0.056 0.000 1.251 123 E HN 0.266 nan 8.360 nan 0.000 0.407 124 P HA 0.058 nan 4.420 nan 0.000 0.230 124 P C -0.009 177.266 177.300 -0.041 0.000 1.168 124 P CA 0.122 63.182 63.100 -0.066 0.000 0.793 124 P CB 0.464 32.119 31.700 -0.076 0.000 0.851 125 V N 1.441 121.319 119.914 -0.061 0.000 2.406 125 V HA 0.078 3.678 4.120 -0.868 0.000 0.272 125 V C 1.977 178.058 176.094 -0.022 0.000 1.043 125 V CA 0.001 62.292 62.300 -0.014 0.000 0.915 125 V CB 1.176 32.990 31.823 -0.015 0.000 0.988 125 V HN -0.036 nan 8.190 nan 0.000 0.466 126 K N 4.427 124.857 120.400 0.049 0.000 2.026 126 K HA -0.106 3.693 4.320 -0.868 0.000 0.208 126 K C 1.183 177.816 176.600 0.055 0.000 1.048 126 K CA 1.582 57.898 56.287 0.048 0.000 0.929 126 K CB -0.419 32.121 32.500 0.066 0.000 0.713 126 K HN 0.982 nan 8.250 nan 0.000 0.439 130 E N 0.579 120.746 120.200 -0.054 0.000 2.077 130 E HA -0.234 3.595 4.350 -0.868 0.000 0.193 130 E C 1.666 178.221 176.600 -0.074 0.000 0.989 130 E CA 1.600 57.951 56.400 -0.081 0.000 0.800 130 E CB 0.134 29.816 29.700 -0.030 0.000 0.746 130 E HN 0.564 nan 8.360 nan 0.000 0.452 131 E N 1.004 121.184 120.200 -0.033 0.000 2.072 131 E HA -0.091 3.738 4.350 -0.868 0.000 0.191 131 E C 1.882 178.481 176.600 -0.002 0.000 0.985 131 E CA 1.347 57.740 56.400 -0.012 0.000 0.801 131 E CB -0.311 29.394 29.700 0.007 0.000 0.750 131 E HN 0.167 nan 8.360 nan 0.000 0.452 132 A N 1.026 123.859 122.820 0.021 0.000 1.892 132 A HA -0.292 3.507 4.320 -0.868 0.000 0.218 132 A C 2.115 179.761 177.584 0.104 0.000 1.188 132 A CA 2.138 54.239 52.037 0.107 0.000 0.631 132 A CB -0.593 18.531 19.000 0.207 0.000 0.822 132 A HN 0.264 nan 8.150 nan 0.000 0.447 133 K N -0.813 119.499 120.400 -0.146 0.000 2.074 133 K HA -0.174 3.625 4.320 -0.868 0.000 0.209 133 K C 2.338 178.852 176.600 -0.143 0.000 1.048 133 K CA 1.744 57.771 56.287 -0.433 0.000 0.926 133 K CB -0.203 31.891 32.500 -0.677 0.000 0.713 133 K HN 0.453 nan 8.250 nan 0.000 0.444 134 R N 0.466 120.916 120.500 -0.084 0.000 2.073 134 R HA -0.056 3.763 4.340 -0.868 0.000 0.229 134 R C 2.091 178.396 176.300 0.010 0.000 1.120 134 R CA 0.819 56.900 56.100 -0.032 0.000 0.967 134 R CB -0.030 30.255 30.300 -0.024 0.000 0.862 134 R HN 0.170 nan 8.270 nan 0.000 0.436 135 E N 0.670 120.888 120.200 0.030 0.000 2.274 135 E HA -0.057 3.772 4.350 -0.868 0.000 0.194 135 E C 1.384 178.026 176.600 0.071 0.000 0.996 135 E CA 0.778 57.207 56.400 0.048 0.000 0.840 135 E CB 0.275 30.006 29.700 0.052 0.000 0.772 135 E HN 0.329 nan 8.360 nan 0.000 0.491 136 L N 0.530 121.816 121.223 0.104 0.000 2.741 136 L HA 0.258 4.078 4.340 -0.868 0.000 0.237 136 L C 0.629 177.573 176.870 0.124 0.000 1.178 136 L CA -0.504 54.420 54.840 0.140 0.000 0.973 136 L CB 0.313 42.517 42.059 0.241 0.000 1.255 136 L HN -0.150 nan 8.230 nan 0.000 0.498 137 A N 0.570 123.436 122.820 0.077 0.000 2.520 137 A HA 0.485 4.285 4.320 -0.868 0.000 0.245 137 A C 1.081 178.700 177.584 0.058 0.000 1.072 137 A CA 0.767 52.839 52.037 0.058 0.000 0.761 137 A CB -0.341 18.676 19.000 0.027 0.000 1.004 137 A HN 0.466 nan 8.150 nan 0.000 0.499 141 V N -0.035 119.898 119.914 0.032 0.000 2.667 141 V HA 0.787 4.386 4.120 -0.868 0.000 0.308 141 V C 1.089 177.163 176.094 -0.034 0.000 1.048 141 V CA 0.534 62.816 62.300 -0.030 0.000 0.928 141 V CB 1.949 33.751 31.823 -0.035 0.000 1.004 141 V HN 0.500 nan 8.190 nan 0.000 0.444 142 G N 3.007 111.741 108.800 -0.109 0.000 2.766 142 G HA2 0.256 3.695 3.960 -0.868 0.000 0.206 142 G HA3 0.256 3.695 3.960 -0.868 0.000 0.206 142 G C -0.020 174.822 174.900 -0.096 0.000 2.072 142 G CA -0.375 44.689 45.100 -0.060 0.000 0.798 142 G HN 0.570 nan 8.290 nan 0.000 0.703 143 K N 0.009 120.337 120.400 -0.121 0.000 2.118 143 K HA 0.464 4.263 4.320 -0.868 0.000 0.267 143 K C -1.582 174.858 176.600 -0.267 0.000 0.991 143 K CA -0.239 56.008 56.287 -0.068 0.000 0.916 143 K CB 1.658 34.156 32.500 -0.002 0.000 1.041 143 K HN 0.162 nan 8.250 nan 0.000 0.455 144 F N 2.831 122.788 119.950 0.013 0.000 2.311 144 F HA 0.344 4.350 4.527 -0.869 0.000 0.371 144 F C -0.062 175.737 175.800 -0.002 0.000 1.083 144 F CA -0.694 57.307 58.000 0.002 0.000 1.113 144 F CB 0.479 39.479 39.000 -0.001 0.000 1.349 144 F HN 0.212 nan 8.300 nan 0.000 0.470 145 I N 4.724 125.348 120.570 0.089 0.000 2.297 145 I HA 0.171 3.820 4.170 -0.868 0.000 0.291 145 I C -0.433 175.709 176.117 0.043 0.000 1.033 145 I CA -0.714 60.620 61.300 0.056 0.000 1.253 145 I CB 1.142 39.156 38.000 0.023 0.000 1.396 145 I HN 0.353 nan 8.210 nan 0.000 0.476 146 L N 8.025 129.271 121.223 0.039 0.000 2.356 146 L HA 0.674 4.493 4.340 -0.868 0.000 0.282 146 L C 0.034 176.895 176.870 -0.014 0.000 1.132 146 L CA 0.435 55.283 54.840 0.013 0.000 0.923 146 L CB -0.417 41.651 42.059 0.015 0.000 1.278 146 L HN 0.758 nan 8.230 nan 0.000 0.436 147 A N 2.493 125.294 122.820 -0.032 0.000 2.608 147 A HA 0.748 4.547 4.320 -0.868 0.000 0.292 147 A C -0.426 177.108 177.584 -0.084 0.000 1.066 147 A CA -0.607 51.396 52.037 -0.057 0.000 0.676 147 A CB 0.953 19.928 19.000 -0.041 0.000 1.277 147 A HN 0.424 nan 8.150 nan 0.000 0.413 151 T N -1.238 113.244 114.554 -0.121 0.000 3.040 151 T HA 0.689 4.518 4.350 -0.868 0.000 0.266 151 T C 0.728 175.395 174.700 -0.055 0.000 1.005 151 T CA 0.329 62.370 62.100 -0.098 0.000 0.906 151 T CB 0.671 69.453 68.868 -0.144 0.000 1.082 151 T HN 0.400 nan 8.240 nan 0.000 0.531 152 A N 1.373 124.189 122.820 -0.007 0.000 2.327 152 A HA 0.627 4.426 4.320 -0.868 0.000 0.283 152 A C 0.142 177.797 177.584 0.118 0.000 1.127 152 A CA -0.386 51.690 52.037 0.066 0.000 0.810 152 A CB 0.387 19.461 19.000 0.123 0.000 1.066 152 A HN 0.318 nan 8.150 nan 0.000 0.492 153 T N 3.221 117.855 114.554 0.134 0.000 2.770 153 T HA 0.531 4.360 4.350 -0.868 0.000 0.283 153 T C -0.380 174.480 174.700 0.268 0.000 0.988 153 T CA 0.001 62.242 62.100 0.236 0.000 0.957 153 T CB 0.174 69.109 68.868 0.113 0.000 0.930 153 T HN 0.445 nan 8.240 nan 0.000 0.443 154 L N 6.092 127.536 121.223 0.369 0.000 2.329 154 L HA 0.524 4.343 4.340 -0.868 0.000 0.279 154 L C -1.985 174.867 176.870 -0.030 0.000 1.014 154 L CA -2.434 52.455 54.840 0.082 0.000 0.814 154 L CB 1.662 43.689 42.059 -0.054 0.000 1.257 154 L HN 0.359 nan 8.230 nan 0.000 0.424 155 P HA 0.222 nan 4.420 nan 0.000 0.275 155 P C -2.701 174.535 177.300 -0.106 0.000 1.228 155 P CA -1.561 61.506 63.100 -0.055 0.000 0.786 155 P CB 0.198 31.856 31.700 -0.069 0.000 0.927 156 P HA -0.012 nan 4.420 nan 0.000 0.272 156 P C 0.194 177.423 177.300 -0.119 0.000 1.223 156 P CA 0.102 63.135 63.100 -0.111 0.000 0.784 156 P CB 0.022 31.674 31.700 -0.079 0.000 0.923 157 N N 0.218 118.849 118.700 -0.115 0.000 2.714 157 N HA -0.145 4.074 4.740 -0.868 0.000 0.253 157 N C -0.089 175.329 175.510 -0.153 0.000 1.024 157 N CA 1.304 54.287 53.050 -0.111 0.000 0.726 157 N CB -1.489 36.944 38.487 -0.090 0.000 0.908 157 N HN 0.409 nan 8.380 nan 0.000 0.542 158 T N -1.126 113.300 114.554 -0.213 0.000 3.075 158 T HA 0.173 4.003 4.350 -0.868 0.000 0.251 158 T C -0.239 174.180 174.700 -0.469 0.000 0.979 158 T CA 0.306 62.160 62.100 -0.410 0.000 1.033 158 T CB 0.174 68.647 68.868 -0.657 0.000 1.104 158 T HN 0.234 nan 8.240 nan 0.000 0.473 159 Y N 2.291 122.536 120.300 -0.092 0.000 2.330 159 Y HA 0.393 4.423 4.550 -0.867 0.000 0.336 159 Y C 0.835 176.700 175.900 -0.059 0.000 1.036 159 Y CA -1.395 56.650 58.100 -0.091 0.000 1.125 159 Y CB 0.845 39.227 38.460 -0.130 0.000 1.194 159 Y HN 0.017 nan 8.280 nan 0.000 0.469 160 D N 1.757 122.245 120.400 0.146 0.000 2.289 160 D HA 0.044 4.164 4.640 -0.868 0.000 0.207 160 D C -0.353 176.050 176.300 0.171 0.000 0.966 160 D CA 1.019 55.124 54.000 0.175 0.000 0.868 160 D CB 0.564 41.529 40.800 0.275 0.000 0.943 160 D HN 0.266 nan 8.370 nan 0.000 0.514 161 L N 0.416 121.630 121.223 -0.016 0.000 2.455 161 L HA 0.415 4.234 4.340 -0.868 0.000 0.264 161 L C -1.633 175.125 176.870 -0.188 0.000 0.968 161 L CA -0.470 54.308 54.840 -0.102 0.000 0.827 161 L CB 2.509 44.380 42.059 -0.314 0.000 1.317 161 L HN -0.242 nan 8.230 nan 0.000 0.407 162 I N 5.233 125.726 120.570 -0.129 0.000 2.448 162 I HA 0.377 4.026 4.170 -0.868 0.000 0.281 162 I C -0.816 175.240 176.117 -0.102 0.000 1.027 162 I CA -0.844 60.321 61.300 -0.225 0.000 1.111 162 I CB 1.831 39.659 38.000 -0.288 0.000 1.236 162 I HN 0.176 nan 8.210 nan 0.000 0.452 163 V N 7.675 127.538 119.914 -0.084 0.000 2.406 163 V HA 0.369 3.968 4.120 -0.868 0.000 0.272 163 V C 0.202 176.307 176.094 0.019 0.000 1.043 163 V CA -0.121 62.215 62.300 0.061 0.000 0.915 163 V CB 1.267 33.125 31.823 0.058 0.000 0.988 163 V HN 0.480 nan 8.190 nan 0.000 0.466 164 I N 5.436 126.037 120.570 0.052 0.000 2.537 164 I HA 0.434 4.083 4.170 -0.868 0.000 0.276 164 I C -0.354 175.844 176.117 0.134 0.000 1.063 164 I CA -0.177 61.177 61.300 0.090 0.000 1.144 164 I CB 1.243 39.265 38.000 0.037 0.000 1.252 164 I HN 0.632 nan 8.210 nan 0.000 0.480 165 Q N 5.968 125.800 119.800 0.054 0.000 2.321 165 Q HA 0.269 4.088 4.340 -0.868 0.000 0.270 165 Q C -0.867 175.193 176.000 0.101 0.000 1.032 165 Q CA -0.380 55.362 55.803 -0.100 0.000 0.784 165 Q CB 1.334 29.949 28.738 -0.205 0.000 1.264 165 Q HN 0.501 nan 8.270 nan 0.000 0.448 166 W N 2.438 123.776 121.300 0.063 0.000 4.849 166 W HA -0.213 3.924 4.660 -0.872 0.000 0.358 166 W C 0.356 176.969 176.519 0.155 0.000 1.331 166 W CA 1.384 58.788 57.345 0.099 0.000 0.844 166 W CB -2.081 27.452 29.460 0.122 0.000 2.434 166 W HN 0.828 nan 8.180 nan 0.000 1.458 167 T N -2.737 112.028 114.554 0.353 0.000 3.100 167 T HA 0.357 4.186 4.350 -0.868 0.000 0.255 167 T C 1.544 176.448 174.700 0.340 0.000 0.893 167 T CA 0.916 63.232 62.100 0.361 0.000 0.882 167 T CB -0.110 68.894 68.868 0.227 0.000 1.266 167 T HN 0.061 nan 8.240 nan 0.000 0.528 168 A N 1.746 124.782 122.820 0.360 0.000 2.209 168 A HA 0.197 3.996 4.320 -0.868 0.000 0.212 168 A C 1.965 179.802 177.584 0.422 0.000 1.158 168 A CA 1.014 53.289 52.037 0.396 0.000 0.742 168 A CB -1.021 18.247 19.000 0.447 0.000 0.790 168 A HN 0.799 nan 8.150 nan 0.000 0.472 169 I N -4.571 116.139 120.570 0.234 0.000 2.567 169 I HA -0.211 3.439 4.170 -0.868 0.000 0.257 169 I C 1.781 177.879 176.117 -0.033 0.000 1.184 169 I CA 1.459 62.782 61.300 0.039 0.000 1.451 169 I CB -0.492 37.389 38.000 -0.198 0.000 1.089 169 I HN 0.251 nan 8.210 nan 0.000 0.441 170 Y N 1.588 122.062 120.300 0.290 0.000 2.523 170 Y HA 0.376 4.403 4.550 -0.871 0.000 0.279 170 Y C 1.100 177.272 175.900 0.453 0.000 1.139 170 Y CA -0.362 57.874 58.100 0.228 0.000 1.296 170 Y CB -0.343 38.213 38.460 0.160 0.000 1.045 170 Y HN 0.087 nan 8.280 nan 0.000 0.538 171 L N 1.117 122.695 121.223 0.593 0.000 2.380 171 L HA 0.180 4.000 4.340 -0.868 0.000 0.273 171 L C 0.999 178.120 176.870 0.419 0.000 1.138 171 L CA -0.594 54.591 54.840 0.576 0.000 0.832 171 L CB 0.650 42.967 42.059 0.431 0.000 1.124 171 L HN 0.137 nan 8.230 nan 0.000 0.454 172 T N -2.156 112.439 114.554 0.068 0.000 2.795 172 T HA -0.002 3.828 4.350 -0.868 0.000 0.314 172 T C 0.752 175.159 174.700 -0.488 0.000 1.069 172 T CA -0.634 60.999 62.100 -0.779 0.000 1.071 172 T CB 0.798 69.003 68.868 -1.105 0.000 0.988 172 T HN 0.526 nan 8.240 nan 0.000 0.543 173 D N 1.065 120.964 120.400 -0.834 0.000 2.117 173 D HA -0.022 4.098 4.640 -0.868 0.000 0.197 173 D C 2.389 178.554 176.300 -0.226 0.000 0.987 173 D CA 1.663 55.468 54.000 -0.325 0.000 0.829 173 D CB -0.857 39.839 40.800 -0.174 0.000 0.961 173 D HN 0.754 nan 8.370 nan 0.000 0.460 174 A N 1.068 123.655 122.820 -0.389 0.000 1.883 174 A HA -0.209 3.590 4.320 -0.868 0.000 0.217 174 A C 1.795 179.353 177.584 -0.043 0.000 1.186 174 A CA 1.890 53.805 52.037 -0.203 0.000 0.624 174 A CB -0.420 18.424 19.000 -0.259 0.000 0.822 174 A HN 0.057 nan 8.150 nan 0.000 0.444 175 D N -1.707 118.684 120.400 -0.014 0.000 2.234 175 D HA -0.024 4.095 4.640 -0.868 0.000 0.205 175 D C 1.520 177.969 176.300 0.247 0.000 0.962 175 D CA 0.602 54.676 54.000 0.123 0.000 0.855 175 D CB -0.337 40.571 40.800 0.180 0.000 0.951 175 D HN 0.432 nan 8.370 nan 0.000 0.500 176 F N 1.591 121.593 119.950 0.086 0.000 2.075 176 F HA -0.224 3.784 4.527 -0.865 0.000 0.297 176 F C 2.182 178.072 175.800 0.151 0.000 1.113 176 F CA 1.071 59.157 58.000 0.143 0.000 1.218 176 F CB -0.494 38.484 39.000 -0.035 0.000 0.984 176 F HN -0.225 nan 8.300 nan 0.000 0.472 177 V N 0.696 120.841 119.914 0.384 0.000 2.231 177 V HA -0.380 3.219 4.120 -0.868 0.000 0.248 177 V C 2.426 178.656 176.094 0.227 0.000 1.054 177 V CA 2.521 64.975 62.300 0.257 0.000 1.015 177 V CB -0.799 31.093 31.823 0.116 0.000 0.638 177 V HN 0.273 nan 8.190 nan 0.000 0.444 178 K N -0.879 119.630 120.400 0.182 0.000 2.044 178 K HA -0.240 3.559 4.320 -0.868 0.000 0.210 178 K C 2.048 178.776 176.600 0.213 0.000 1.049 178 K CA 2.209 58.589 56.287 0.156 0.000 0.927 178 K CB -0.424 32.143 32.500 0.111 0.000 0.713 178 K HN 0.417 nan 8.250 nan 0.000 0.443 179 F N 0.228 120.249 119.950 0.118 0.000 2.186 179 F HA -0.107 3.899 4.527 -0.867 0.000 0.299 179 F C 1.664 177.504 175.800 0.066 0.000 1.090 179 F CA 1.158 59.208 58.000 0.084 0.000 1.307 179 F CB -0.130 38.887 39.000 0.029 0.000 1.019 179 F HN -0.093 nan 8.300 nan 0.000 0.489 180 F N 0.727 120.581 119.950 -0.161 0.000 2.259 180 F HA -0.068 3.939 4.527 -0.866 0.000 0.298 180 F C 2.489 178.173 175.800 -0.192 0.000 1.088 180 F CA 1.511 59.354 58.000 -0.262 0.000 1.358 180 F CB -0.763 38.143 39.000 -0.157 0.000 1.040 180 F HN -0.097 nan 8.300 nan 0.000 0.505 181 K N -0.901 119.555 120.400 0.093 0.000 2.097 181 K HA -0.229 3.570 4.320 -0.868 0.000 0.205 181 K C 2.101 178.692 176.600 -0.015 0.000 1.050 181 K CA 1.437 57.750 56.287 0.044 0.000 0.938 181 K CB -0.236 32.312 32.500 0.080 0.000 0.718 181 K HN 0.227 nan 8.250 nan 0.000 0.442 182 H N -0.150 118.827 119.070 -0.155 0.000 2.389 182 H HA -0.051 3.984 4.556 -0.868 0.000 0.299 182 H C 1.803 176.948 175.328 -0.305 0.000 1.081 182 H CA 1.875 57.805 56.048 -0.196 0.000 1.345 182 H CB -0.361 29.301 29.762 -0.167 0.000 1.393 182 H HN 0.264 nan 8.280 nan 0.000 0.520 183 C N 0.323 119.299 119.300 -0.540 0.000 2.422 183 C HA -0.126 3.813 4.460 -0.868 0.000 0.279 183 C C 2.710 177.493 174.990 -0.344 0.000 1.305 183 C CA 1.325 59.999 59.018 -0.573 0.000 1.757 183 C CB -0.809 26.465 27.740 -0.776 0.000 1.962 183 C HN 0.707 nan 8.230 nan 0.000 0.499 184 Q N 0.975 120.623 119.800 -0.253 0.000 2.084 184 Q HA -0.287 3.532 4.340 -0.868 0.000 0.202 184 Q C 2.269 178.180 176.000 -0.148 0.000 0.978 184 Q CA 2.255 57.961 55.803 -0.161 0.000 0.844 184 Q CB -0.122 28.558 28.738 -0.096 0.000 0.898 184 Q HN 0.853 nan 8.270 nan 0.000 0.426 185 Q N -0.610 119.092 119.800 -0.163 0.000 2.297 185 Q HA 0.023 3.843 4.340 -0.868 0.000 0.204 185 Q C 1.534 177.435 176.000 -0.165 0.000 0.962 185 Q CA 1.430 57.147 55.803 -0.144 0.000 0.879 185 Q CB -0.454 28.211 28.738 -0.121 0.000 0.947 185 Q HN 0.341 nan 8.270 nan 0.000 0.462 186 A N 0.519 123.210 122.820 -0.215 0.000 2.167 186 A HA 0.213 4.012 4.320 -0.868 0.000 0.214 186 A C 0.588 178.140 177.584 -0.053 0.000 1.151 186 A CA -0.037 51.916 52.037 -0.140 0.000 0.735 186 A CB -0.284 18.637 19.000 -0.133 0.000 0.802 186 A HN 0.359 nan 8.150 nan 0.000 0.467 187 L N 1.084 122.259 121.223 -0.080 0.000 2.395 187 L HA 0.245 4.064 4.340 -0.868 0.000 0.269 187 L C 1.231 178.060 176.870 -0.068 0.000 1.133 187 L CA -0.436 54.374 54.840 -0.051 0.000 0.812 187 L CB 1.025 43.036 42.059 -0.081 0.000 1.125 187 L HN 0.378 nan 8.230 nan 0.000 0.452 188 T N -1.212 113.309 114.554 -0.054 0.000 2.788 188 T HA 0.186 4.016 4.350 -0.868 0.000 0.287 188 T C -1.792 172.864 174.700 -0.074 0.000 1.007 188 T CA -1.458 60.605 62.100 -0.062 0.000 1.005 188 T CB 0.838 69.679 68.868 -0.045 0.000 1.012 188 T HN 0.382 nan 8.240 nan 0.000 0.530 189 P HA -0.016 nan 4.420 nan 0.000 0.219 189 P C 0.678 177.916 177.300 -0.103 0.000 1.146 189 P CA 0.804 63.854 63.100 -0.084 0.000 0.808 189 P CB -0.024 31.639 31.700 -0.063 0.000 0.779 190 N N -0.795 117.863 118.700 -0.069 0.000 2.295 190 N HA 0.145 4.364 4.740 -0.868 0.000 0.221 190 N C 0.746 176.245 175.510 -0.019 0.000 1.129 190 N CA 0.181 53.203 53.050 -0.047 0.000 0.836 190 N CB 0.118 38.609 38.487 0.006 0.000 1.040 190 N HN 0.066 nan 8.380 nan 0.000 0.494 191 G N -0.468 108.274 108.800 -0.097 0.000 2.437 191 G HA2 0.555 3.994 3.960 -0.868 0.000 0.319 191 G HA3 0.555 3.994 3.960 -0.868 0.000 0.319 191 G C -1.274 173.525 174.900 -0.169 0.000 1.158 191 G CA -0.163 44.926 45.100 -0.019 0.000 0.899 191 G HN 0.056 nan 8.290 nan 0.000 0.502 192 Y N -0.690 119.639 120.300 0.048 0.000 2.524 192 Y HA 0.429 4.458 4.550 -0.869 0.000 0.347 192 Y C 0.271 176.179 175.900 0.013 0.000 1.005 192 Y CA -0.781 57.343 58.100 0.040 0.000 1.025 192 Y CB 2.197 40.708 38.460 0.085 0.000 1.275 192 Y HN 0.356 nan 8.280 nan 0.000 0.460 193 I N 3.272 123.927 120.570 0.141 0.000 2.396 193 I HA 0.043 3.692 4.170 -0.868 0.000 0.289 193 I C -0.669 175.570 176.117 0.204 0.000 1.056 193 I CA 0.003 61.329 61.300 0.043 0.000 1.365 193 I CB 0.288 38.205 38.000 -0.138 0.000 1.407 193 I HN 0.412 nan 8.210 nan 0.000 0.509 194 F N 8.942 128.913 119.950 0.035 0.000 2.350 194 F HA 0.367 4.375 4.527 -0.865 0.000 0.365 194 F C -0.836 175.018 175.800 0.090 0.000 1.122 194 F CA -0.805 57.234 58.000 0.066 0.000 1.139 194 F CB 0.419 39.429 39.000 0.017 0.000 1.220 194 F HN 0.241 nan 8.300 nan 0.000 0.499 195 F N 7.527 127.196 119.950 -0.467 0.000 2.388 195 F HA 0.500 4.503 4.527 -0.873 0.000 0.358 195 F C -1.040 174.390 175.800 -0.617 0.000 1.122 195 F CA -1.108 56.681 58.000 -0.353 0.000 1.056 195 F CB 0.750 39.776 39.000 0.043 0.000 1.155 195 F HN 0.457 nan 8.300 nan 0.000 0.461 196 K N 4.833 124.671 120.400 -0.936 0.000 2.463 196 K HA 0.538 4.338 4.320 -0.868 0.000 0.255 196 K C -1.433 174.584 176.600 -0.972 0.000 0.942 196 K CA -0.412 55.223 56.287 -1.086 0.000 0.814 196 K CB 1.230 33.107 32.500 -1.039 0.000 1.122 196 K HN 0.653 nan 8.250 nan 0.000 0.425 197 E N 2.311 121.965 120.200 -0.911 0.000 2.407 197 E HA 0.296 4.125 4.350 -0.868 0.000 0.279 197 E C -1.523 174.945 176.600 -0.221 0.000 1.012 197 E CA -0.767 55.314 56.400 -0.531 0.000 0.800 197 E CB 1.046 30.373 29.700 -0.622 0.000 1.276 197 E HN 0.536 nan 8.360 nan 0.000 0.452 198 N N 0.615 119.381 118.700 0.111 0.000 2.454 198 N HA 0.141 4.360 4.740 -0.868 0.000 0.254 198 N C -0.848 174.760 175.510 0.163 0.000 1.228 198 N CA 0.176 53.326 53.050 0.168 0.000 0.900 198 N CB 0.511 39.054 38.487 0.094 0.000 1.089 198 N HN 0.361 nan 8.380 nan 0.000 0.449 199 C N 1.596 121.051 119.300 0.258 0.000 2.396 199 C HA 0.423 4.362 4.460 -0.868 0.000 0.321 199 C C 0.801 176.027 174.990 0.395 0.000 1.233 199 C CA -0.472 58.761 59.018 0.358 0.000 1.440 199 C CB 0.102 28.079 27.740 0.395 0.000 2.110 199 C HN 0.753 nan 8.230 nan 0.000 0.473 204 R N 0.167 120.674 120.500 0.012 0.000 2.778 204 R HA 0.761 4.581 4.340 -0.868 0.000 0.277 204 R C -0.414 175.890 176.300 0.006 0.000 0.977 204 R CA -0.817 55.245 56.100 -0.063 0.000 0.950 204 R CB 1.550 31.764 30.300 -0.144 0.000 1.165 204 R HN 0.247 nan 8.270 nan 0.000 0.474 205 F N 0.251 120.209 119.950 0.013 0.000 2.380 205 F HA 0.678 4.690 4.527 -0.859 0.000 0.321 205 F C -0.683 175.129 175.800 0.019 0.000 1.103 205 F CA -1.377 56.625 58.000 0.004 0.000 1.067 205 F CB 0.572 39.559 39.000 -0.023 0.000 1.265 205 F HN 0.197 nan 8.300 nan 0.000 0.517 206 L N 2.788 124.190 121.223 0.299 0.000 2.457 206 L HA 0.512 4.331 4.340 -0.868 0.000 0.266 206 L C -1.346 175.668 176.870 0.240 0.000 0.979 206 L CA -0.693 54.277 54.840 0.218 0.000 0.857 206 L CB 1.415 43.584 42.059 0.182 0.000 1.213 206 L HN 0.605 nan 8.230 nan 0.000 0.418 207 V N 4.145 124.234 119.914 0.291 0.000 2.470 207 V HA 0.169 3.768 4.120 -0.868 0.000 0.276 207 V C 0.188 176.366 176.094 0.139 0.000 1.040 207 V CA -0.274 62.153 62.300 0.212 0.000 1.008 207 V CB 0.874 32.838 31.823 0.235 0.000 0.990 207 V HN 0.694 nan 8.190 nan 0.000 0.477 208 D N 5.451 125.898 120.400 0.079 0.000 2.339 208 D HA 0.134 4.253 4.640 -0.868 0.000 0.241 208 D C 0.869 177.165 176.300 -0.007 0.000 1.183 208 D CA -0.392 53.621 54.000 0.021 0.000 0.859 208 D CB 1.123 41.905 40.800 -0.031 0.000 1.067 208 D HN 0.345 nan 8.370 nan 0.000 0.484 209 K N 2.781 123.189 120.400 0.014 0.000 2.487 209 K HA -0.032 3.767 4.320 -0.868 0.000 0.192 209 K C 1.299 177.877 176.600 -0.038 0.000 1.027 209 K CA 0.144 56.437 56.287 0.010 0.000 1.054 209 K CB 0.532 33.057 32.500 0.042 0.000 0.824 209 K HN 0.595 nan 8.250 nan 0.000 0.510 210 E N 1.454 121.604 120.200 -0.085 0.000 2.042 210 E HA -0.132 3.697 4.350 -0.868 0.000 0.189 210 E C 0.746 177.162 176.600 -0.306 0.000 0.974 210 E CA 1.214 57.532 56.400 -0.137 0.000 0.806 210 E CB 0.301 29.920 29.700 -0.136 0.000 0.769 210 E HN 0.268 nan 8.360 nan 0.000 0.451 211 D N -0.784 119.348 120.400 -0.447 0.000 2.363 211 D HA 0.003 4.122 4.640 -0.868 0.000 0.214 211 D C -0.166 176.025 176.300 -0.182 0.000 1.093 211 D CA 0.120 53.773 54.000 -0.579 0.000 0.837 211 D CB 0.483 40.798 40.800 -0.808 0.000 0.948 211 D HN -0.016 nan 8.370 nan 0.000 0.507 212 S N -0.527 115.042 115.700 -0.217 0.000 3.727 212 S HA -0.131 3.818 4.470 -0.868 0.000 0.444 212 S C -0.310 173.901 174.600 -0.648 0.000 0.867 212 S CA 0.633 58.585 58.200 -0.414 0.000 1.324 212 S CB -1.922 61.009 63.200 -0.448 0.000 0.890 212 S HN 0.908 nan 8.310 nan 0.000 0.599 213 S N 1.815 117.295 115.700 -0.366 0.000 2.656 213 S HA 0.902 4.851 4.470 -0.868 0.000 0.273 213 S C -0.744 173.893 174.600 0.062 0.000 1.168 213 S CA -0.555 57.511 58.200 -0.224 0.000 0.817 213 S CB 2.118 65.081 63.200 -0.395 0.000 1.146 213 S HN 1.634 nan 8.310 nan 0.000 0.475 214 L N -1.227 120.075 121.223 0.132 0.000 2.434 214 L HA 0.870 4.689 4.340 -0.868 0.000 0.260 214 L C -1.270 175.609 176.870 0.015 0.000 0.983 214 L CA -0.703 54.196 54.840 0.097 0.000 0.820 214 L CB 2.001 44.117 42.059 0.095 0.000 1.361 214 L HN 0.647 nan 8.230 nan 0.000 0.410 215 T N 1.887 116.423 114.554 -0.030 0.000 2.799 215 T HA 0.595 4.424 4.350 -0.868 0.000 0.286 215 T C -0.218 174.436 174.700 -0.077 0.000 0.973 215 T CA -0.493 61.542 62.100 -0.107 0.000 1.035 215 T CB 1.138 69.785 68.868 -0.369 0.000 0.932 215 T HN 0.608 nan 8.240 nan 0.000 0.469 216 R N 1.086 121.466 120.500 -0.200 0.000 2.873 216 R HA 0.665 4.484 4.340 -0.868 0.000 0.264 216 R C 0.149 176.235 176.300 -0.358 0.000 1.026 216 R CA -0.915 54.923 56.100 -0.435 0.000 1.002 216 R CB 1.409 30.983 30.300 -1.210 0.000 1.174 216 R HN 0.745 nan 8.270 nan 0.000 0.488 217 S N -0.803 114.778 115.700 -0.198 0.000 2.632 217 S HA 0.016 3.965 4.470 -0.868 0.000 0.267 217 S C 0.687 175.256 174.600 -0.051 0.000 1.276 217 S CA -0.534 57.653 58.200 -0.022 0.000 0.998 217 S CB 1.427 64.663 63.200 0.061 0.000 0.953 217 S HN 0.759 nan 8.310 nan 0.000 0.547 218 D N 0.790 121.322 120.400 0.221 0.000 2.133 218 D HA -0.173 3.947 4.640 -0.868 0.000 0.195 218 D C 1.462 177.860 176.300 0.165 0.000 0.997 218 D CA 1.790 55.996 54.000 0.344 0.000 0.840 218 D CB -0.278 40.719 40.800 0.328 0.000 0.947 218 D HN 0.647 nan 8.370 nan 0.000 0.452 219 I N -0.717 119.907 120.570 0.091 0.000 2.286 219 I HA -0.229 3.420 4.170 -0.868 0.000 0.248 219 I C 2.275 178.370 176.117 -0.037 0.000 1.115 219 I CA 1.180 62.499 61.300 0.033 0.000 1.392 219 I CB -0.393 37.625 38.000 0.030 0.000 1.065 219 I HN 0.269 nan 8.210 nan 0.000 0.418 220 H N -0.132 118.806 119.070 -0.221 0.000 2.293 220 H HA -0.235 3.789 4.556 -0.888 0.000 0.300 220 H C 2.312 177.318 175.328 -0.535 0.000 1.082 220 H CA 1.784 57.617 56.048 -0.359 0.000 1.308 220 H CB 0.050 29.567 29.762 -0.407 0.000 1.375 220 H HN 0.165 nan 8.280 nan 0.000 0.495 221 Y N 1.094 121.175 120.300 -0.365 0.000 2.151 221 Y HA -0.225 3.808 4.550 -0.860 0.000 0.284 221 Y C 2.567 177.683 175.900 -1.307 0.000 1.166 221 Y CA 1.454 59.013 58.100 -0.902 0.000 1.163 221 Y CB -0.346 37.687 38.460 -0.711 0.000 0.974 221 Y HN 0.171 nan 8.280 nan 0.000 0.511 222 K N -0.390 119.685 120.400 -0.541 0.000 2.155 222 K HA -0.133 3.666 4.320 -0.868 0.000 0.203 222 K C 2.281 178.784 176.600 -0.161 0.000 1.052 222 K CA 0.889 57.014 56.287 -0.270 0.000 0.948 222 K CB -0.141 32.379 32.500 0.033 0.000 0.728 222 K HN 0.155 nan 8.250 nan 0.000 0.448 223 R N 1.154 121.550 120.500 -0.172 0.000 2.083 223 R HA -0.132 3.688 4.340 -0.868 0.000 0.237 223 R C 2.074 178.288 176.300 -0.144 0.000 1.137 223 R CA 1.384 57.411 56.100 -0.121 0.000 0.951 223 R CB -0.235 29.990 30.300 -0.125 0.000 0.851 223 R HN 0.120 nan 8.270 nan 0.000 0.434 224 L N -0.329 120.718 121.223 -0.293 0.000 2.056 224 L HA -0.135 3.684 4.340 -0.868 0.000 0.207 224 L C 2.252 179.084 176.870 -0.064 0.000 1.078 224 L CA 0.871 55.542 54.840 -0.280 0.000 0.749 224 L CB -0.495 41.150 42.059 -0.690 0.000 0.901 224 L HN 0.136 nan 8.230 nan 0.000 0.433 225 F N 0.221 120.129 119.950 -0.070 0.000 2.134 225 F HA -0.222 3.788 4.527 -0.861 0.000 0.299 225 F C 2.538 178.341 175.800 0.005 0.000 1.097 225 F CA 1.094 59.077 58.000 -0.029 0.000 1.264 225 F CB -1.322 37.659 39.000 -0.031 0.000 1.001 225 F HN 0.243 nan 8.300 nan 0.000 0.479 226 N N 0.637 119.445 118.700 0.180 0.000 2.084 226 N HA -0.234 3.985 4.740 -0.868 0.000 0.190 226 N C 1.969 177.526 175.510 0.079 0.000 1.030 226 N CA 1.441 54.557 53.050 0.111 0.000 0.849 226 N CB -0.211 38.316 38.487 0.067 0.000 1.012 226 N HN 0.436 nan 8.380 nan 0.000 0.423 227 E N 0.009 120.242 120.200 0.054 0.000 2.153 227 E HA -0.083 3.747 4.350 -0.868 0.000 0.194 227 E C 1.683 178.324 176.600 0.069 0.000 0.988 227 E CA 0.737 57.162 56.400 0.042 0.000 0.811 227 E CB 0.056 29.764 29.700 0.013 0.000 0.746 227 E HN 0.252 nan 8.360 nan 0.000 0.466 228 S N -1.049 114.717 115.700 0.110 0.000 2.447 228 S HA -0.017 3.932 4.470 -0.868 0.000 0.233 228 S C 1.259 175.919 174.600 0.100 0.000 1.006 228 S CA 0.829 59.108 58.200 0.132 0.000 0.957 228 S CB 0.111 63.436 63.200 0.209 0.000 0.773 228 S HN 0.613 nan 8.310 nan 0.000 0.507 229 G N 0.626 109.480 108.800 0.090 0.000 2.137 229 G HA2 -0.213 3.226 3.960 -0.868 0.000 0.237 229 G HA3 -0.213 3.226 3.960 -0.868 0.000 0.237 229 G C -0.000 174.935 174.900 0.059 0.000 1.002 229 G CA 0.284 45.422 45.100 0.064 0.000 0.702 229 G HN 0.518 nan 8.290 nan 0.000 0.515 230 V N 1.069 121.034 119.914 0.085 0.000 2.547 230 V HA 0.862 4.461 4.120 -0.868 0.000 0.299 230 V C 0.601 176.714 176.094 0.031 0.000 1.040 230 V CA -0.449 61.879 62.300 0.047 0.000 0.913 230 V CB 1.472 33.333 31.823 0.062 0.000 0.992 230 V HN 0.699 nan 8.190 nan 0.000 0.449 231 R N 4.576 125.074 120.500 -0.002 0.000 2.637 231 R HA 0.742 4.561 4.340 -0.868 0.000 0.291 231 R C -1.762 174.536 176.300 -0.003 0.000 0.963 231 R CA -0.745 55.366 56.100 0.019 0.000 0.901 231 R CB 1.841 32.162 30.300 0.036 0.000 1.160 231 R HN 0.403 nan 8.270 nan 0.000 0.457 232 V N 4.249 124.185 119.914 0.037 0.000 2.427 232 V HA 0.046 3.645 4.120 -0.868 0.000 0.268 232 V C 1.026 177.192 176.094 0.119 0.000 1.046 232 V CA -0.272 62.074 62.300 0.077 0.000 0.970 232 V CB 1.256 33.182 31.823 0.171 0.000 1.001 232 V HN 0.774 nan 8.190 nan 0.000 0.476 233 V N 4.013 124.017 119.914 0.149 0.000 2.685 233 V HA 0.165 3.765 4.120 -0.868 0.000 0.244 233 V C 0.721 176.888 176.094 0.122 0.000 1.054 233 V CA 1.057 63.450 62.300 0.154 0.000 1.076 233 V CB -0.091 31.887 31.823 0.259 0.000 0.725 233 V HN 0.835 nan 8.190 nan 0.000 0.467 234 K N 0.487 120.974 120.400 0.145 0.000 2.532 234 K HA 0.507 4.306 4.320 -0.868 0.000 0.265 234 K C -1.588 175.172 176.600 0.266 0.000 0.948 234 K CA -0.632 55.731 56.287 0.127 0.000 0.842 234 K CB 2.319 34.774 32.500 -0.074 0.000 1.392 234 K HN 0.412 nan 8.250 nan 0.000 0.436 235 E N 1.357 121.680 120.200 0.205 0.000 2.372 235 E HA 0.746 4.575 4.350 -0.868 0.000 0.279 235 E C -1.877 174.693 176.600 -0.049 0.000 0.946 235 E CA -1.289 55.119 56.400 0.014 0.000 0.769 235 E CB 2.034 31.677 29.700 -0.095 0.000 1.230 235 E HN 0.612 nan 8.360 nan 0.000 0.442 236 A N 1.871 124.498 122.820 -0.322 0.000 2.594 236 A HA 0.558 4.357 4.320 -0.868 0.000 0.296 236 A C -1.770 175.534 177.584 -0.466 0.000 1.061 236 A CA -0.874 51.016 52.037 -0.245 0.000 0.689 236 A CB 0.772 19.796 19.000 0.039 0.000 1.280 236 A HN 0.441 nan 8.150 nan 0.000 0.406 237 F N 1.018 120.863 119.950 -0.175 0.000 2.429 237 F HA 0.443 4.447 4.527 -0.870 0.000 0.348 237 F C 1.138 176.833 175.800 -0.176 0.000 1.109 237 F CA 0.431 58.316 58.000 -0.192 0.000 1.232 237 F CB 1.184 40.130 39.000 -0.090 0.000 1.157 237 F HN 0.696 nan 8.300 nan 0.000 0.564 238 Q N 3.882 123.635 119.800 -0.078 0.000 2.239 238 Q HA -0.002 3.817 4.340 -0.868 0.000 0.286 238 Q C -0.206 175.843 176.000 0.083 0.000 1.102 238 Q CA 0.081 55.825 55.803 -0.100 0.000 0.936 238 Q CB 0.047 28.567 28.738 -0.364 0.000 1.127 238 Q HN 0.659 nan 8.270 nan 0.000 0.380 239 E N 2.864 123.127 120.200 0.105 0.000 2.392 239 E HA 0.031 3.860 4.350 -0.868 0.000 0.256 239 E C -0.457 176.263 176.600 0.200 0.000 1.145 239 E CA -0.081 56.404 56.400 0.142 0.000 0.929 239 E CB 0.477 30.240 29.700 0.105 0.000 0.998 239 E HN 0.790 nan 8.360 nan 0.000 0.442 240 E N 0.078 120.388 120.200 0.182 0.000 2.586 240 E HA -0.211 3.618 4.350 -0.868 0.000 0.259 240 E C -1.367 175.398 176.600 0.274 0.000 1.107 240 E CA 0.218 56.726 56.400 0.179 0.000 0.754 240 E CB -0.626 29.160 29.700 0.144 0.000 1.335 240 E HN 0.635 nan 8.360 nan 0.000 0.411 241 W N 1.176 122.514 121.300 0.064 0.000 2.351 241 W HA 0.343 4.481 4.660 -0.870 0.000 0.311 241 W C -2.105 174.455 176.519 0.068 0.000 1.168 241 W CA -2.058 55.339 57.345 0.086 0.000 1.200 241 W CB 0.685 30.209 29.460 0.107 0.000 1.221 241 W HN -0.035 nan 8.180 nan 0.000 0.519 242 P HA -0.066 nan 4.420 nan 0.000 0.264 242 P C 0.641 177.831 177.300 -0.183 0.000 1.183 242 P CA 0.643 63.559 63.100 -0.306 0.000 0.763 242 P CB 0.828 32.271 31.700 -0.427 0.000 0.807 243 T N 0.665 115.170 114.554 -0.081 0.000 2.951 243 T HA -0.103 3.726 4.350 -0.868 0.000 0.268 243 T C 1.129 175.804 174.700 -0.041 0.000 1.073 243 T CA 1.455 63.539 62.100 -0.028 0.000 1.134 243 T CB -0.467 68.386 68.868 -0.025 0.000 0.884 243 T HN 0.541 nan 8.240 nan 0.000 0.479 244 D N 0.414 120.770 120.400 -0.073 0.000 2.347 244 D HA 0.025 4.144 4.640 -0.868 0.000 0.215 244 D C 0.809 177.062 176.300 -0.078 0.000 0.976 244 D CA 0.175 54.128 54.000 -0.078 0.000 0.884 244 D CB -0.390 40.364 40.800 -0.077 0.000 0.915 244 D HN 0.401 nan 8.370 nan 0.000 0.526 245 L N -0.352 120.840 121.223 -0.051 0.000 2.416 245 L HA 0.300 4.119 4.340 -0.868 0.000 0.262 245 L C 0.301 177.287 176.870 0.192 0.000 1.093 245 L CA -1.197 53.684 54.840 0.069 0.000 0.801 245 L CB 0.437 42.539 42.059 0.071 0.000 1.191 245 L HN -0.233 nan 8.230 nan 0.000 0.459 246 F N 1.208 121.313 119.950 0.258 0.000 2.607 246 F HA 0.059 4.066 4.527 -0.866 0.000 0.374 246 F C -1.609 174.431 175.800 0.399 0.000 1.104 246 F CA -0.774 57.393 58.000 0.277 0.000 1.296 246 F CB -0.328 38.828 39.000 0.261 0.000 1.085 246 F HN 0.196 nan 8.300 nan 0.000 0.584 247 P HA -0.010 nan 4.420 nan 0.000 0.266 247 P C -0.884 176.583 177.300 0.278 0.000 1.193 247 P CA -0.035 63.297 63.100 0.387 0.000 0.770 247 P CB 0.516 32.379 31.700 0.272 0.000 0.836 248 L N 3.316 124.509 121.223 -0.051 0.000 2.294 248 L HA 0.434 4.253 4.340 -0.868 0.000 0.283 248 L C 0.057 176.724 176.870 -0.338 0.000 1.015 248 L CA -0.205 54.441 54.840 -0.323 0.000 0.831 248 L CB 0.419 41.914 42.059 -0.940 0.000 1.217 248 L HN 0.187 nan 8.230 nan 0.000 0.420 252 A N 4.461 127.549 122.820 0.447 0.000 2.260 252 A HA 0.885 4.684 4.320 -0.868 0.000 0.314 252 A C -1.191 176.570 177.584 0.295 0.000 1.257 252 A CA -0.444 51.823 52.037 0.384 0.000 0.871 252 A CB 0.260 19.375 19.000 0.193 0.000 1.166 252 A HN 0.648 nan 8.150 nan 0.000 0.522 253 L N 2.251 123.622 121.223 0.247 0.000 2.362 253 L HA 0.639 4.459 4.340 -0.868 0.000 0.271 253 L C 0.184 177.104 176.870 0.082 0.000 1.002 253 L CA -0.548 54.338 54.840 0.077 0.000 0.818 253 L CB 2.179 44.170 42.059 -0.114 0.000 1.298 253 L HN 0.705 nan 8.230 nan 0.000 0.420 254 K N 0.000 120.399 120.400 -0.001 0.000 2.780 254 K HA 0.000 3.799 4.320 -0.868 0.000 0.191 254 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 254 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543