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 3lah_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VGLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVFEYKKN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 K N 1.631 122.037 120.400 0.009 0.000 2.230 2 K HA 0.504 4.827 4.320 0.005 0.000 0.253 2 K C 1.141 177.745 176.600 0.007 0.000 1.008 2 K CA 0.563 56.857 56.287 0.012 0.000 0.910 2 K CB 0.256 32.763 32.500 0.011 0.000 0.994 2 K HN 0.940 nan 8.250 nan 0.000 0.495 3 G N 0.354 109.173 108.800 0.032 0.000 2.408 3 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 3 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 3 G C 1.418 176.368 174.900 0.084 0.000 1.150 3 G CA 1.478 46.609 45.100 0.052 0.000 0.776 3 G HN 0.691 nan 8.290 nan 0.000 0.542 4 T N -0.246 114.373 114.554 0.108 0.000 2.684 4 T HA -0.097 4.256 4.350 0.005 0.000 0.267 4 T C 2.393 177.202 174.700 0.182 0.000 1.036 4 T CA 1.207 63.441 62.100 0.223 0.000 1.148 4 T CB -0.266 68.752 68.868 0.250 0.000 0.863 4 T HN 0.217 nan 8.240 nan 0.000 0.436 5 I N 0.963 121.529 120.570 -0.008 0.000 2.226 5 I HA -0.122 4.051 4.170 0.005 0.000 0.245 5 I C 2.442 178.176 176.117 -0.639 0.000 1.100 5 I CA 1.057 62.188 61.300 -0.281 0.000 1.374 5 I CB -0.142 37.598 38.000 -0.433 0.000 1.057 5 I HN 0.117 nan 8.210 nan 0.000 0.413 6 V N 1.313 120.966 119.914 -0.434 0.000 2.332 6 V HA -0.243 3.880 4.120 0.005 0.000 0.248 6 V C 2.610 178.793 176.094 0.148 0.000 1.055 6 V CA 2.002 64.234 62.300 -0.114 0.000 1.038 6 V CB -1.758 30.168 31.823 0.172 0.000 0.651 6 V HN 0.651 nan 8.190 nan 0.000 0.450 7 G N 0.495 109.401 108.800 0.176 0.000 2.469 7 G HA2 -0.337 3.626 3.960 0.005 0.000 0.219 7 G HA3 -0.337 3.626 3.960 0.005 0.000 0.219 7 G C 1.803 176.849 174.900 0.243 0.000 1.150 7 G CA 1.902 47.200 45.100 0.329 0.000 0.763 7 G HN 0.591 nan 8.290 nan 0.000 0.561 8 T N -2.729 111.815 114.554 -0.016 0.000 2.821 8 T HA -0.147 4.206 4.350 0.005 0.000 0.267 8 T C 2.026 176.792 174.700 0.110 0.000 1.046 8 T CA 1.257 63.180 62.100 -0.294 0.000 1.139 8 T CB -0.353 68.381 68.868 -0.224 0.000 0.871 8 T HN 0.327 nan 8.240 nan 0.000 0.454 9 W N 1.447 122.828 121.300 0.135 0.000 2.338 9 W HA 0.100 4.766 4.660 0.009 0.000 0.304 9 W C 2.236 178.814 176.519 0.098 0.000 1.212 9 W CA -0.600 56.846 57.345 0.169 0.000 1.264 9 W CB -1.118 28.513 29.460 0.285 0.000 1.142 9 W HN 0.231 nan 8.180 nan 0.000 0.512 10 I N 0.585 121.367 120.570 0.353 0.000 2.179 10 I HA -0.269 3.904 4.170 0.005 0.000 0.242 10 I C 2.349 178.561 176.117 0.159 0.000 1.088 10 I CA 1.503 62.944 61.300 0.235 0.000 1.357 10 I CB -1.634 36.529 38.000 0.270 0.000 1.051 10 I HN 0.041 nan 8.210 nan 0.000 0.409 11 K N 0.471 120.968 120.400 0.161 0.000 2.057 11 K HA -0.177 4.146 4.320 0.005 0.000 0.207 11 K C 2.056 178.688 176.600 0.053 0.000 1.049 11 K CA 2.015 58.371 56.287 0.116 0.000 0.931 11 K CB -0.046 32.535 32.500 0.134 0.000 0.714 11 K HN 0.233 nan 8.250 nan 0.000 0.440 12 T N 2.067 116.654 114.554 0.054 0.000 2.708 12 T HA -0.110 4.243 4.350 0.005 0.000 0.266 12 T C 1.825 176.507 174.700 -0.031 0.000 1.037 12 T CA 1.331 63.448 62.100 0.028 0.000 1.146 12 T CB -0.148 68.789 68.868 0.116 0.000 0.865 12 T HN 0.173 nan 8.240 nan 0.000 0.435 13 L N 0.350 121.572 121.223 -0.002 0.000 2.079 13 L HA -0.145 4.198 4.340 0.005 0.000 0.210 13 L C 2.908 179.766 176.870 -0.019 0.000 1.081 13 L CA 1.470 56.293 54.840 -0.028 0.000 0.752 13 L CB -0.441 41.555 42.059 -0.104 0.000 0.896 13 L HN 0.203 nan 8.230 nan 0.000 0.433 14 R N -0.267 120.229 120.500 -0.005 0.000 2.066 14 R HA -0.136 4.207 4.340 0.005 0.000 0.232 14 R C 1.879 178.151 176.300 -0.048 0.000 1.131 14 R CA 1.450 57.549 56.100 -0.002 0.000 0.955 14 R CB -0.359 29.960 30.300 0.031 0.000 0.851 14 R HN 0.342 nan 8.270 nan 0.000 0.432 15 D N 0.643 121.004 120.400 -0.065 0.000 2.218 15 D HA -0.120 4.523 4.640 0.005 0.000 0.204 15 D C 1.882 178.073 176.300 -0.182 0.000 0.976 15 D CA 1.047 54.993 54.000 -0.090 0.000 0.853 15 D CB 0.044 40.804 40.800 -0.066 0.000 0.939 15 D HN 0.227 nan 8.370 nan 0.000 0.481 16 L N -1.430 119.589 121.223 -0.339 0.000 2.168 16 L HA -0.017 4.326 4.340 0.005 0.000 0.203 16 L C 1.429 177.897 176.870 -0.671 0.000 1.078 16 L CA 0.729 55.166 54.840 -0.672 0.000 0.780 16 L CB -0.051 41.269 42.059 -1.232 0.000 0.939 16 L HN 0.040 nan 8.230 nan 0.000 0.451 17 Y N -0.686 119.570 120.300 -0.073 0.000 2.471 17 Y HA 0.477 5.026 4.550 -0.002 0.000 0.249 17 Y C 0.992 176.853 175.900 -0.065 0.000 1.116 17 Y CA -0.054 57.998 58.100 -0.081 0.000 1.240 17 Y CB 0.956 39.343 38.460 -0.122 0.000 1.251 17 Y HN 0.114 nan 8.280 nan 0.000 0.527 18 G N 1.011 109.836 108.800 0.041 0.000 2.675 18 G HA2 -0.255 3.708 3.960 0.005 0.000 0.686 18 G HA3 -0.255 3.708 3.960 0.005 0.000 0.686 18 G C -0.301 174.613 174.900 0.024 0.000 1.215 18 G CA -0.233 44.881 45.100 0.023 0.000 0.777 18 G HN 0.371 nan 8.290 nan 0.000 0.638 19 N N -0.253 118.457 118.700 0.017 0.000 2.166 19 N HA -0.086 4.656 4.740 0.005 0.000 0.186 19 N C 1.795 177.314 175.510 0.014 0.000 1.019 19 N CA 1.432 54.494 53.050 0.020 0.000 0.856 19 N CB -0.025 38.475 38.487 0.022 0.000 0.993 19 N HN 0.665 nan 8.380 nan 0.000 0.426 20 D N 0.104 120.509 120.400 0.009 0.000 2.117 20 D HA -0.087 4.556 4.640 0.005 0.000 0.197 20 D C 1.811 178.104 176.300 -0.011 0.000 0.987 20 D CA 0.611 54.612 54.000 0.001 0.000 0.829 20 D CB 0.123 40.922 40.800 -0.001 0.000 0.961 20 D HN -0.061 nan 8.370 nan 0.000 0.460 21 V N -0.264 119.641 119.914 -0.014 0.000 2.332 21 V HA -0.227 3.896 4.120 0.005 0.000 0.248 21 V C 2.392 178.450 176.094 -0.061 0.000 1.055 21 V CA 1.322 63.596 62.300 -0.043 0.000 1.038 21 V CB -0.253 31.549 31.823 -0.035 0.000 0.651 21 V HN 0.180 nan 8.190 nan 0.000 0.450 22 V N -0.265 119.628 119.914 -0.035 0.000 2.283 22 V HA -0.193 3.930 4.120 0.005 0.000 0.243 22 V C 2.272 178.354 176.094 -0.020 0.000 1.039 22 V CA 1.952 64.227 62.300 -0.042 0.000 1.016 22 V CB -0.756 31.064 31.823 -0.006 0.000 0.650 22 V HN 0.495 nan 8.190 nan 0.000 0.449 23 D N 0.148 120.552 120.400 0.007 0.000 2.133 23 D HA -0.194 4.449 4.640 0.005 0.000 0.192 23 D C 2.256 178.561 176.300 0.007 0.000 1.001 23 D CA 1.469 55.483 54.000 0.023 0.000 0.844 23 D CB -0.203 40.611 40.800 0.024 0.000 0.944 23 D HN 0.422 nan 8.370 nan 0.000 0.447 24 E N 0.160 120.350 120.200 -0.016 0.000 2.107 24 E HA -0.038 4.315 4.350 0.005 0.000 0.191 24 E C 2.231 178.799 176.600 -0.053 0.000 0.982 24 E CA 0.442 56.825 56.400 -0.027 0.000 0.809 24 E CB -0.112 29.568 29.700 -0.034 0.000 0.756 24 E HN 0.165 nan 8.360 nan 0.000 0.459 25 S N 1.182 116.832 115.700 -0.085 0.000 2.383 25 S HA -0.035 4.438 4.470 0.005 0.000 0.227 25 S C 2.163 176.667 174.600 -0.161 0.000 1.026 25 S CA 0.598 58.717 58.200 -0.135 0.000 0.981 25 S CB -0.124 62.963 63.200 -0.187 0.000 0.818 25 S HN 0.187 nan 8.310 nan 0.000 0.472 26 L N 1.161 122.314 121.223 -0.117 0.000 2.027 26 L HA -0.085 4.258 4.340 0.005 0.000 0.206 26 L C 2.430 179.286 176.870 -0.023 0.000 1.074 26 L CA 1.267 56.039 54.840 -0.113 0.000 0.745 26 L CB -0.609 41.514 42.059 0.106 0.000 0.898 26 L HN 0.264 nan 8.230 nan 0.000 0.433 27 K N 0.412 120.829 120.400 0.027 0.000 2.103 27 K HA -0.177 4.146 4.320 0.005 0.000 0.207 27 K C 2.232 178.840 176.600 0.013 0.000 1.048 27 K CA 1.787 58.103 56.287 0.050 0.000 0.930 27 K CB -0.236 32.286 32.500 0.036 0.000 0.716 27 K HN 0.360 nan 8.250 nan 0.000 0.444 28 S N 0.461 116.139 115.700 -0.037 0.000 2.500 28 S HA -0.077 4.396 4.470 0.005 0.000 0.239 28 S C 1.593 176.162 174.600 -0.053 0.000 0.989 28 S CA 1.094 59.266 58.200 -0.046 0.000 0.951 28 S CB -0.322 62.836 63.200 -0.069 0.000 0.759 28 S HN 0.178 nan 8.310 nan 0.000 0.523 29 V N -3.601 116.262 119.914 -0.086 0.000 3.276 29 V HA 0.743 4.866 4.120 0.005 0.000 0.319 29 V C 1.222 177.376 176.094 0.099 0.000 1.427 29 V CA -0.148 62.107 62.300 -0.076 0.000 1.102 29 V CB -0.697 30.955 31.823 -0.285 0.000 1.020 29 V HN 0.690 nan 8.190 nan 0.000 0.456 30 G N -0.819 108.067 108.800 0.143 0.000 2.132 30 G HA2 -0.245 3.718 3.960 0.005 0.000 0.234 30 G HA3 -0.245 3.718 3.960 0.005 0.000 0.234 30 G C -0.433 174.689 174.900 0.370 0.000 0.989 30 G CA 0.068 45.300 45.100 0.219 0.000 0.676 30 G HN 0.515 nan 8.290 nan 0.000 0.522 31 W N 0.429 121.749 121.300 0.034 0.000 2.381 31 W HA 0.715 5.379 4.660 0.006 0.000 0.329 31 W C 0.395 176.933 176.519 0.032 0.000 1.157 31 W CA -1.602 55.766 57.345 0.038 0.000 1.240 31 W CB 0.738 30.228 29.460 0.049 0.000 1.199 31 W HN 0.013 nan 8.180 nan 0.000 0.579 32 E N 3.368 123.691 120.200 0.205 0.000 2.328 32 E HA 0.060 4.413 4.350 0.005 0.000 0.265 32 E C -1.376 175.326 176.600 0.170 0.000 1.057 32 E CA -1.758 54.722 56.400 0.133 0.000 0.916 32 E CB 0.543 30.279 29.700 0.059 0.000 0.993 32 E HN 0.017 nan 8.360 nan 0.000 0.446 33 P HA -0.170 nan 4.420 nan 0.000 0.217 33 P C 0.128 177.503 177.300 0.126 0.000 1.148 33 P CA 1.258 64.439 63.100 0.135 0.000 0.834 33 P CB 0.230 31.982 31.700 0.086 0.000 0.783 34 D N -2.132 118.327 120.400 0.097 0.000 2.427 34 D HA 0.011 4.654 4.640 0.005 0.000 0.224 34 D C 0.523 176.867 176.300 0.072 0.000 1.157 34 D CA -0.522 53.526 54.000 0.080 0.000 0.828 34 D CB -0.832 40.000 40.800 0.054 0.000 0.974 34 D HN 0.050 nan 8.370 nan 0.000 0.498 35 R N 0.420 120.973 120.500 0.087 0.000 2.587 35 R HA 0.050 4.393 4.340 0.005 0.000 0.268 35 R C -0.787 175.531 176.300 0.031 0.000 0.978 35 R CA 0.129 56.249 56.100 0.033 0.000 1.097 35 R CB 0.501 30.799 30.300 -0.003 0.000 0.917 35 R HN -0.085 nan 8.270 nan 0.000 0.414 36 V N 7.057 126.966 119.914 -0.008 0.000 2.350 36 V HA 0.267 4.390 4.120 0.005 0.000 0.276 36 V C 0.274 176.354 176.094 -0.023 0.000 1.028 36 V CA -0.542 61.757 62.300 -0.001 0.000 0.860 36 V CB 1.317 33.133 31.823 -0.012 0.000 0.990 36 V HN 0.579 nan 8.190 nan 0.000 0.453 37 I N 4.902 125.479 120.570 0.012 0.000 2.336 37 I HA 0.332 4.505 4.170 0.005 0.000 0.292 37 I C 0.714 176.844 176.117 0.023 0.000 0.991 37 I CA -0.095 61.207 61.300 0.003 0.000 1.227 37 I CB 1.783 39.816 38.000 0.054 0.000 1.366 37 I HN 0.643 nan 8.210 nan 0.000 0.466 38 T N 3.177 117.733 114.554 0.002 0.000 2.909 38 T HA 0.330 4.683 4.350 0.005 0.000 0.286 38 T C -1.841 172.879 174.700 0.034 0.000 1.002 38 T CA -1.781 60.326 62.100 0.013 0.000 1.074 38 T CB 1.763 70.628 68.868 -0.004 0.000 0.984 38 T HN 0.277 nan 8.240 nan 0.000 0.495 39 P HA -0.112 nan 4.420 nan 0.000 0.218 39 P C 1.031 178.357 177.300 0.044 0.000 1.154 39 P CA 1.123 64.264 63.100 0.067 0.000 0.872 39 P CB -0.120 31.621 31.700 0.068 0.000 0.790 40 L N -2.435 118.805 121.223 0.028 0.000 2.585 40 L HA 0.190 4.533 4.340 0.005 0.000 0.226 40 L C 0.965 177.843 176.870 0.014 0.000 1.113 40 L CA 0.243 55.095 54.840 0.020 0.000 0.876 40 L CB -1.229 40.839 42.059 0.015 0.000 1.072 40 L HN -0.119 nan 8.230 nan 0.000 0.468 41 E N 1.406 121.612 120.200 0.009 0.000 2.502 41 E HA -0.095 4.258 4.350 0.005 0.000 0.261 41 E C -0.539 176.068 176.600 0.013 0.000 0.974 41 E CA 0.308 56.708 56.400 -0.001 0.000 0.936 41 E CB 0.351 30.038 29.700 -0.020 0.000 0.926 41 E HN 0.147 nan 8.360 nan 0.000 0.459 42 D N 2.932 123.340 120.400 0.015 0.000 2.317 42 D HA 0.184 4.827 4.640 0.005 0.000 0.234 42 D C -0.768 175.563 176.300 0.051 0.000 1.112 42 D CA -0.455 53.565 54.000 0.033 0.000 0.840 42 D CB 0.542 41.360 40.800 0.030 0.000 1.078 42 D HN 0.156 nan 8.370 nan 0.000 0.486 43 I N 2.734 123.358 120.570 0.089 0.000 2.359 43 I HA 0.149 4.322 4.170 0.005 0.000 0.294 43 I C 0.357 176.589 176.117 0.192 0.000 0.987 43 I CA -0.730 60.666 61.300 0.160 0.000 1.225 43 I CB 1.256 39.401 38.000 0.240 0.000 1.366 43 I HN 0.415 nan 8.210 nan 0.000 0.466 44 D N 5.333 125.865 120.400 0.219 0.000 2.451 44 D HA -0.077 4.566 4.640 0.005 0.000 0.254 44 D C 0.921 177.342 176.300 0.203 0.000 1.204 44 D CA 0.323 54.436 54.000 0.188 0.000 0.896 44 D CB 0.824 41.741 40.800 0.196 0.000 1.136 44 D HN 0.337 nan 8.370 nan 0.000 0.499 45 D N 2.912 123.401 120.400 0.148 0.000 2.149 45 D HA -0.184 4.458 4.640 0.005 0.000 0.198 45 D C 1.256 177.625 176.300 0.115 0.000 0.990 45 D CA 1.007 55.090 54.000 0.139 0.000 0.839 45 D CB 0.041 40.892 40.800 0.085 0.000 0.948 45 D HN 0.613 nan 8.370 nan 0.000 0.460 46 D N 0.372 120.827 120.400 0.092 0.000 2.144 46 D HA -0.111 4.532 4.640 0.005 0.000 0.200 46 D C 1.816 178.159 176.300 0.071 0.000 0.978 46 D CA 0.836 54.876 54.000 0.067 0.000 0.833 46 D CB 0.196 41.029 40.800 0.054 0.000 0.961 46 D HN 0.197 nan 8.370 nan 0.000 0.470 47 E N -0.507 119.758 120.200 0.107 0.000 2.077 47 E HA -0.151 4.202 4.350 0.005 0.000 0.193 47 E C 2.257 178.851 176.600 -0.009 0.000 0.989 47 E CA 0.847 57.285 56.400 0.063 0.000 0.800 47 E CB 0.123 29.953 29.700 0.217 0.000 0.746 47 E HN 0.194 nan 8.360 nan 0.000 0.452 48 V N 1.320 121.302 119.914 0.114 0.000 2.295 48 V HA -0.289 3.834 4.120 0.005 0.000 0.246 48 V C 2.471 178.664 176.094 0.165 0.000 1.049 48 V CA 2.033 64.441 62.300 0.181 0.000 1.024 48 V CB -0.587 31.429 31.823 0.322 0.000 0.648 48 V HN 0.246 nan 8.190 nan 0.000 0.447 49 R N 0.130 120.692 120.500 0.103 0.000 2.103 49 R HA -0.216 4.127 4.340 0.005 0.000 0.242 49 R C 2.508 178.858 176.300 0.082 0.000 1.142 49 R CA 1.965 58.117 56.100 0.088 0.000 0.960 49 R CB -0.179 30.149 30.300 0.046 0.000 0.858 49 R HN 0.445 nan 8.270 nan 0.000 0.439 50 R N -0.002 120.516 120.500 0.030 0.000 2.090 50 R HA -0.004 4.338 4.340 0.005 0.000 0.228 50 R C 2.389 178.657 176.300 -0.053 0.000 1.110 50 R CA 1.466 57.557 56.100 -0.016 0.000 0.973 50 R CB -0.265 30.012 30.300 -0.038 0.000 0.869 50 R HN 0.280 nan 8.270 nan 0.000 0.440 51 I N -0.028 120.493 120.570 -0.082 0.000 2.163 51 I HA -0.301 3.872 4.170 0.005 0.000 0.243 51 I C 1.725 177.758 176.117 -0.139 0.000 1.085 51 I CA 1.491 62.697 61.300 -0.156 0.000 1.347 51 I CB -0.233 37.636 38.000 -0.219 0.000 1.044 51 I HN 0.070 nan 8.210 nan 0.000 0.408 52 F N 0.818 120.634 119.950 -0.223 0.000 2.234 52 F HA -0.123 4.405 4.527 0.001 0.000 0.299 52 F C 2.565 178.229 175.800 -0.227 0.000 1.087 52 F CA 1.174 58.994 58.000 -0.300 0.000 1.340 52 F CB -0.799 37.969 39.000 -0.387 0.000 1.031 52 F HN -0.007 nan 8.300 nan 0.000 0.500 53 A N -0.524 122.310 122.820 0.023 0.000 1.933 53 A HA -0.225 4.098 4.320 0.005 0.000 0.218 53 A C 2.158 179.691 177.584 -0.085 0.000 1.175 53 A CA 1.775 53.798 52.037 -0.024 0.000 0.628 53 A CB -0.532 18.464 19.000 -0.007 0.000 0.814 53 A HN 0.187 nan 8.150 nan 0.000 0.444 54 K N -0.362 119.971 120.400 -0.112 0.000 2.103 54 K HA 0.018 4.341 4.320 0.005 0.000 0.204 54 K C 1.692 178.182 176.600 -0.184 0.000 1.052 54 K CA 1.303 57.511 56.287 -0.132 0.000 0.945 54 K CB -0.520 31.901 32.500 -0.133 0.000 0.722 54 K HN 0.215 nan 8.250 nan 0.000 0.443 55 V N 0.214 119.969 119.914 -0.265 0.000 2.427 55 V HA -0.216 3.907 4.120 0.005 0.000 0.248 55 V C 2.307 178.189 176.094 -0.352 0.000 1.051 55 V CA 1.959 64.039 62.300 -0.367 0.000 1.048 55 V CB -0.543 30.941 31.823 -0.565 0.000 0.666 55 V HN 0.433 nan 8.190 nan 0.000 0.456 56 S N -0.424 115.112 115.700 -0.272 0.000 2.351 56 S HA -0.304 4.169 4.470 0.005 0.000 0.220 56 S C 2.096 176.599 174.600 -0.160 0.000 1.035 56 S CA 2.242 60.319 58.200 -0.206 0.000 1.031 56 S CB -0.321 62.806 63.200 -0.122 0.000 0.928 56 S HN 0.708 nan 8.310 nan 0.000 0.433 57 E N 0.340 120.463 120.200 -0.127 0.000 2.049 57 E HA -0.230 4.123 4.350 0.005 0.000 0.198 57 E C 2.105 178.642 176.600 -0.105 0.000 1.007 57 E CA 1.526 57.868 56.400 -0.097 0.000 0.809 57 E CB -0.121 29.530 29.700 -0.081 0.000 0.749 57 E HN 0.533 nan 8.360 nan 0.000 0.450 58 K N -0.703 119.618 120.400 -0.130 0.000 2.148 58 K HA -0.087 4.236 4.320 0.005 0.000 0.204 58 K C 2.269 178.793 176.600 -0.127 0.000 1.050 58 K CA 1.640 57.855 56.287 -0.119 0.000 0.942 58 K CB -0.032 32.393 32.500 -0.126 0.000 0.724 58 K HN 0.302 nan 8.250 nan 0.000 0.446 59 T N -3.558 110.886 114.554 -0.183 0.000 3.051 59 T HA 0.164 4.517 4.350 0.005 0.000 0.255 59 T C 1.477 176.104 174.700 -0.122 0.000 1.085 59 T CA 0.544 62.536 62.100 -0.180 0.000 1.109 59 T CB 0.470 69.130 68.868 -0.346 0.000 0.921 59 T HN 0.307 nan 8.240 nan 0.000 0.488 60 G N 1.415 110.145 108.800 -0.116 0.000 2.141 60 G HA2 -0.220 3.743 3.960 0.005 0.000 0.242 60 G HA3 -0.220 3.743 3.960 0.005 0.000 0.242 60 G C -0.110 174.748 174.900 -0.070 0.000 0.982 60 G CA 0.167 45.221 45.100 -0.077 0.000 0.662 60 G HN 0.689 nan 8.290 nan 0.000 0.527 61 K N 0.476 120.815 120.400 -0.101 0.000 2.098 61 K HA 0.376 4.699 4.320 0.005 0.000 0.258 61 K C 0.428 176.989 176.600 -0.066 0.000 0.973 61 K CA -0.809 55.433 56.287 -0.075 0.000 0.898 61 K CB 0.954 33.400 32.500 -0.090 0.000 1.057 61 K HN 0.200 nan 8.250 nan 0.000 0.447 62 N N 1.256 119.940 118.700 -0.027 0.000 2.479 62 N HA -0.054 4.689 4.740 0.005 0.000 0.257 62 N C 0.840 176.352 175.510 0.003 0.000 1.232 62 N CA 0.034 53.080 53.050 -0.007 0.000 0.920 62 N CB 1.138 39.635 38.487 0.017 0.000 1.105 62 N HN 0.231 nan 8.380 nan 0.000 0.444 63 V N 3.313 123.241 119.914 0.024 0.000 2.407 63 V HA -0.225 3.898 4.120 0.005 0.000 0.248 63 V C 1.952 178.146 176.094 0.166 0.000 1.055 63 V CA 1.454 63.791 62.300 0.062 0.000 1.049 63 V CB -0.658 31.226 31.823 0.101 0.000 0.662 63 V HN 0.682 nan 8.190 nan 0.000 0.455 64 N N -0.162 118.638 118.700 0.167 0.000 2.166 64 N HA -0.190 4.552 4.740 0.005 0.000 0.186 64 N C 1.866 177.485 175.510 0.181 0.000 1.019 64 N CA 1.462 54.631 53.050 0.199 0.000 0.856 64 N CB -0.239 38.327 38.487 0.131 0.000 0.993 64 N HN 0.602 nan 8.380 nan 0.000 0.426 65 E N 0.526 120.794 120.200 0.113 0.000 2.051 65 E HA -0.099 4.254 4.350 0.005 0.000 0.192 65 E C 1.991 178.655 176.600 0.107 0.000 0.991 65 E CA 0.746 57.202 56.400 0.092 0.000 0.799 65 E CB -0.038 29.692 29.700 0.049 0.000 0.748 65 E HN 0.279 nan 8.360 nan 0.000 0.449 66 I N -0.411 120.193 120.570 0.058 0.000 2.163 66 I HA -0.279 3.894 4.170 0.005 0.000 0.243 66 I C 2.022 178.185 176.117 0.077 0.000 1.085 66 I CA 1.287 62.597 61.300 0.017 0.000 1.347 66 I CB -0.336 37.553 38.000 -0.186 0.000 1.044 66 I HN 0.311 nan 8.210 nan 0.000 0.408 67 W N 0.663 122.038 121.300 0.125 0.000 2.342 67 W HA -0.235 4.425 4.660 0.000 0.000 0.297 67 W C 2.845 179.451 176.519 0.146 0.000 1.213 67 W CA 0.758 58.151 57.345 0.080 0.000 1.251 67 W CB -0.163 29.269 29.460 -0.047 0.000 1.136 67 W HN 0.019 nan 8.180 nan 0.000 0.526 68 R N 1.026 121.730 120.500 0.339 0.000 2.075 68 R HA -0.134 4.209 4.340 0.005 0.000 0.232 68 R C 1.719 178.131 176.300 0.187 0.000 1.126 68 R CA 1.941 58.176 56.100 0.224 0.000 0.963 68 R CB -0.554 29.834 30.300 0.147 0.000 0.858 68 R HN 0.188 nan 8.270 nan 0.000 0.435 69 E N -0.782 119.522 120.200 0.172 0.000 2.107 69 E HA -0.101 4.251 4.350 0.005 0.000 0.191 69 E C 1.868 178.548 176.600 0.133 0.000 0.982 69 E CA 1.296 57.772 56.400 0.126 0.000 0.809 69 E CB 0.077 29.856 29.700 0.132 0.000 0.756 69 E HN 0.111 nan 8.360 nan 0.000 0.459 70 V N 0.940 120.971 119.914 0.194 0.000 2.427 70 V HA -0.174 3.949 4.120 0.005 0.000 0.248 70 V C 2.328 178.656 176.094 0.389 0.000 1.051 70 V CA 1.921 64.356 62.300 0.226 0.000 1.048 70 V CB -0.892 31.014 31.823 0.138 0.000 0.666 70 V HN 0.394 nan 8.190 nan 0.000 0.456 71 G N -0.047 109.038 108.800 0.474 0.000 2.446 71 G HA2 -0.264 3.699 3.960 0.005 0.000 0.217 71 G HA3 -0.264 3.699 3.960 0.005 0.000 0.217 71 G C 1.750 176.723 174.900 0.122 0.000 1.168 71 G CA 0.872 46.145 45.100 0.288 0.000 0.771 71 G HN 0.427 nan 8.290 nan 0.000 0.551 72 R N -0.449 120.112 120.500 0.102 0.000 2.073 72 R HA -0.074 4.269 4.340 0.005 0.000 0.234 72 R C 2.666 179.002 176.300 0.060 0.000 1.134 72 R CA 1.633 57.766 56.100 0.055 0.000 0.952 72 R CB -0.296 30.028 30.300 0.039 0.000 0.850 72 R HN 0.392 nan 8.270 nan 0.000 0.433 73 Q N 0.537 120.379 119.800 0.071 0.000 2.245 73 Q HA -0.086 4.257 4.340 0.005 0.000 0.201 73 Q C 1.431 177.478 176.000 0.079 0.000 0.955 73 Q CA 1.366 57.196 55.803 0.045 0.000 0.870 73 Q CB -0.086 28.652 28.738 0.001 0.000 0.945 73 Q HN 0.122 nan 8.270 nan 0.000 0.461 74 N N -0.432 118.368 118.700 0.166 0.000 2.396 74 N HA -0.053 4.690 4.740 0.005 0.000 0.180 74 N C 1.139 176.760 175.510 0.185 0.000 1.028 74 N CA 0.624 53.810 53.050 0.227 0.000 0.893 74 N CB -0.024 38.741 38.487 0.464 0.000 0.967 74 N HN 0.267 nan 8.380 nan 0.000 0.440 75 I N 1.011 121.655 120.570 0.123 0.000 2.179 75 I HA -0.257 3.916 4.170 0.005 0.000 0.242 75 I C 2.256 178.346 176.117 -0.044 0.000 1.088 75 I CA 1.157 62.505 61.300 0.081 0.000 1.357 75 I CB -0.953 37.075 38.000 0.048 0.000 1.051 75 I HN 0.336 nan 8.210 nan 0.000 0.409 76 K N 0.670 121.054 120.400 -0.025 0.000 2.032 76 K HA -0.189 4.134 4.320 0.005 0.000 0.209 76 K C 2.054 178.615 176.600 -0.064 0.000 1.048 76 K CA 2.159 58.417 56.287 -0.048 0.000 0.927 76 K CB -0.064 32.426 32.500 -0.017 0.000 0.712 76 K HN 0.216 nan 8.250 nan 0.000 0.441 77 T N 0.750 115.272 114.554 -0.054 0.000 2.684 77 T HA -0.158 4.195 4.350 0.005 0.000 0.267 77 T C 1.486 176.037 174.700 -0.247 0.000 1.036 77 T CA 1.554 63.541 62.100 -0.189 0.000 1.148 77 T CB -0.392 68.330 68.868 -0.242 0.000 0.863 77 T HN 0.246 nan 8.240 nan 0.000 0.436 78 F N 2.115 121.974 119.950 -0.152 0.000 2.171 78 F HA -0.132 4.398 4.527 0.005 0.000 0.300 78 F C 2.687 178.599 175.800 0.187 0.000 1.090 78 F CA 1.450 59.505 58.000 0.091 0.000 1.293 78 F CB -0.270 38.901 39.000 0.285 0.000 1.013 78 F HN 0.195 nan 8.300 nan 0.000 0.486 79 S N -1.041 114.653 115.700 -0.009 0.000 2.453 79 S HA -0.129 4.344 4.470 0.005 0.000 0.231 79 S C 1.697 176.260 174.600 -0.063 0.000 1.005 79 S CA 1.105 59.070 58.200 -0.393 0.000 0.949 79 S CB -0.503 61.892 63.200 -1.341 0.000 0.774 79 S HN 0.553 nan 8.310 nan 0.000 0.510 80 E N -0.098 120.093 120.200 -0.015 0.000 2.122 80 E HA -0.003 4.350 4.350 0.005 0.000 0.190 80 E C 1.457 178.127 176.600 0.116 0.000 0.977 80 E CA 0.869 57.312 56.400 0.071 0.000 0.820 80 E CB -0.107 29.657 29.700 0.106 0.000 0.770 80 E HN 0.624 nan 8.360 nan 0.000 0.462 81 W N -0.141 120.939 121.300 -0.368 0.000 2.453 81 W HA 0.066 4.731 4.660 0.008 0.000 0.289 81 W C 0.459 176.360 176.519 -1.030 0.000 1.215 81 W CA 0.426 57.274 57.345 -0.828 0.000 1.297 81 W CB -0.087 28.614 29.460 -1.264 0.000 1.113 81 W HN -0.086 nan 8.180 nan 0.000 0.551 82 F N -0.583 119.472 119.950 0.175 0.000 2.646 82 F HA 0.278 4.807 4.527 0.004 0.000 0.336 82 F C -1.840 174.194 175.800 0.390 0.000 1.437 82 F CA -1.770 56.365 58.000 0.224 0.000 1.142 82 F CB 0.745 39.865 39.000 0.201 0.000 1.530 82 F HN -0.300 nan 8.300 nan 0.000 0.591 83 P HA -0.168 nan 4.420 nan 0.000 0.222 83 P C 1.733 179.272 177.300 0.399 0.000 1.147 83 P CA 1.444 64.763 63.100 0.366 0.000 0.790 83 P CB 0.116 31.938 31.700 0.204 0.000 0.780 84 S N -1.719 114.139 115.700 0.264 0.000 2.382 84 S HA -0.226 4.247 4.470 0.005 0.000 0.228 84 S C 1.843 176.504 174.600 0.100 0.000 1.027 84 S CA 1.058 59.320 58.200 0.105 0.000 0.991 84 S CB -1.902 61.254 63.200 -0.073 0.000 0.823 84 S HN 0.175 nan 8.310 nan 0.000 0.469 85 Y N 0.614 121.059 120.300 0.242 0.000 2.497 85 Y HA 0.120 4.673 4.550 0.005 0.000 0.292 85 Y C 1.267 177.151 175.900 -0.026 0.000 1.137 85 Y CA 0.680 58.819 58.100 0.066 0.000 1.285 85 Y CB -0.392 38.053 38.460 -0.024 0.000 0.991 85 Y HN 0.302 nan 8.280 nan 0.000 0.556 86 F N -2.206 117.957 119.950 0.355 0.000 2.678 86 F HA 0.311 4.840 4.527 0.004 0.000 0.305 86 F C 1.920 177.935 175.800 0.359 0.000 1.090 86 F CA 0.137 58.277 58.000 0.232 0.000 1.272 86 F CB -0.120 38.666 39.000 -0.357 0.000 1.060 86 F HN -0.082 nan 8.300 nan 0.000 0.576 87 A N 0.275 123.341 122.820 0.409 0.000 2.168 87 A HA 0.186 4.509 4.320 0.005 0.000 0.215 87 A C 1.820 179.575 177.584 0.285 0.000 1.152 87 A CA 0.933 53.159 52.037 0.315 0.000 0.716 87 A CB -0.898 18.228 19.000 0.210 0.000 0.794 87 A HN 0.261 nan 8.150 nan 0.000 0.465 88 G N 0.809 109.791 108.800 0.303 0.000 3.058 88 G HA2 0.397 4.360 3.960 0.005 0.000 0.316 88 G HA3 0.397 4.360 3.960 0.005 0.000 0.316 88 G C 0.407 175.466 174.900 0.265 0.000 0.951 88 G CA -0.717 44.520 45.100 0.229 0.000 1.535 88 G HN 0.559 nan 8.290 nan 0.000 0.500 89 R N 1.874 122.554 120.500 0.299 0.000 4.980 89 R HA 0.155 4.498 4.340 0.005 0.000 0.190 89 R C -0.350 176.067 176.300 0.194 0.000 2.095 89 R CA -0.044 56.333 56.100 0.461 0.000 1.717 89 R CB -0.154 30.386 30.300 0.400 0.000 1.337 89 R HN 0.289 nan 8.270 nan 0.000 0.820 90 R N 1.076 121.502 120.500 -0.124 0.000 2.502 90 R HA 0.128 4.470 4.340 0.005 0.000 0.300 90 R C 0.551 176.466 176.300 -0.640 0.000 0.984 90 R CA -0.770 55.160 56.100 -0.284 0.000 0.882 90 R CB 1.696 31.910 30.300 -0.143 0.000 1.180 90 R HN 0.098 nan 8.270 nan 0.000 0.444 91 L N 3.891 124.698 121.223 -0.693 0.000 2.013 91 L HA -0.187 4.156 4.340 0.005 0.000 0.212 91 L C 1.919 178.736 176.870 -0.088 0.000 1.073 91 L CA 1.929 56.456 54.840 -0.522 0.000 0.753 91 L CB -0.358 41.724 42.059 0.039 0.000 0.890 91 L HN 0.583 nan 8.230 nan 0.000 0.432 92 V N 0.246 120.088 119.914 -0.120 0.000 2.295 92 V HA -0.325 3.798 4.120 0.005 0.000 0.246 92 V C 2.320 178.393 176.094 -0.036 0.000 1.049 92 V CA 2.440 64.665 62.300 -0.124 0.000 1.024 92 V CB -0.561 30.904 31.823 -0.598 0.000 0.648 92 V HN 0.680 nan 8.190 nan 0.000 0.447 93 N N -0.731 117.923 118.700 -0.077 0.000 2.104 93 N HA -0.218 4.525 4.740 0.005 0.000 0.190 93 N C 1.899 177.427 175.510 0.029 0.000 1.024 93 N CA 1.845 54.889 53.050 -0.012 0.000 0.853 93 N CB -0.342 38.137 38.487 -0.014 0.000 1.008 93 N HN 0.585 nan 8.380 nan 0.000 0.424 94 F N 2.430 122.295 119.950 -0.143 0.000 2.046 94 F HA -0.131 4.398 4.527 0.004 0.000 0.297 94 F C 2.174 177.962 175.800 -0.021 0.000 1.123 94 F CA 1.289 59.237 58.000 -0.087 0.000 1.199 94 F CB -0.474 38.432 39.000 -0.157 0.000 0.972 94 F HN -0.087 nan 8.300 nan 0.000 0.474 95 L N -0.378 120.875 121.223 0.050 0.000 2.083 95 L HA -0.249 4.094 4.340 0.005 0.000 0.209 95 L C 2.492 179.332 176.870 -0.050 0.000 1.083 95 L CA 1.402 56.233 54.840 -0.015 0.000 0.752 95 L CB -0.600 41.561 42.059 0.169 0.000 0.899 95 L HN 0.267 nan 8.230 nan 0.000 0.433 96 M N -1.562 118.040 119.600 0.002 0.000 2.476 96 M HA -0.112 4.370 4.480 0.005 0.000 0.262 96 M C 1.924 178.199 176.300 -0.041 0.000 1.079 96 M CA 0.989 56.296 55.300 0.012 0.000 1.104 96 M CB -0.026 32.613 32.600 0.065 0.000 1.409 96 M HN 0.253 nan 8.290 nan 0.000 0.467 97 M N -0.455 119.088 119.600 -0.096 0.000 2.447 97 M HA -0.007 4.476 4.480 0.005 0.000 0.264 97 M C 1.905 178.115 176.300 -0.149 0.000 1.095 97 M CA 0.965 56.202 55.300 -0.104 0.000 1.125 97 M CB -0.542 32.000 32.600 -0.096 0.000 1.389 97 M HN 0.276 nan 8.290 nan 0.000 0.459 98 M N -0.049 119.415 119.600 -0.226 0.000 2.159 98 M HA -0.203 4.280 4.480 0.005 0.000 0.263 98 M C 1.605 177.820 176.300 -0.141 0.000 1.063 98 M CA 1.584 56.735 55.300 -0.249 0.000 1.110 98 M CB -1.448 30.977 32.600 -0.292 0.000 1.374 98 M HN 0.221 nan 8.290 nan 0.000 0.411 99 D N 0.199 120.543 120.400 -0.093 0.000 2.097 99 D HA -0.212 4.431 4.640 0.005 0.000 0.195 99 D C 1.881 178.141 176.300 -0.066 0.000 0.989 99 D CA 1.579 55.536 54.000 -0.071 0.000 0.827 99 D CB 0.084 40.850 40.800 -0.057 0.000 0.966 99 D HN 0.266 nan 8.370 nan 0.000 0.456 100 E N -0.047 120.119 120.200 -0.058 0.000 2.038 100 E HA -0.155 4.198 4.350 0.005 0.000 0.195 100 E C 2.153 178.732 176.600 -0.035 0.000 1.000 100 E CA 1.304 57.681 56.400 -0.039 0.000 0.803 100 E CB -0.648 29.035 29.700 -0.028 0.000 0.750 100 E HN 0.192 nan 8.360 nan 0.000 0.448 101 V N 0.449 120.336 119.914 -0.045 0.000 2.278 101 V HA -0.315 3.808 4.120 0.005 0.000 0.251 101 V C 2.315 178.377 176.094 -0.054 0.000 1.062 101 V CA 2.226 64.505 62.300 -0.036 0.000 1.038 101 V CB -1.246 30.519 31.823 -0.097 0.000 0.646 101 V HN 0.539 nan 8.190 nan 0.000 0.447 102 G N -0.950 107.804 108.800 -0.078 0.000 2.408 102 G HA2 -0.163 3.800 3.960 0.005 0.000 0.217 102 G HA3 -0.163 3.800 3.960 0.005 0.000 0.217 102 G C 1.564 176.438 174.900 -0.043 0.000 1.150 102 G CA 0.737 45.797 45.100 -0.067 0.000 0.776 102 G HN 0.470 nan 8.290 nan 0.000 0.542 103 L N -0.269 120.930 121.223 -0.040 0.000 2.093 103 L HA -0.072 4.270 4.340 0.005 0.000 0.208 103 L C 2.897 179.757 176.870 -0.018 0.000 1.085 103 L CA 1.251 56.072 54.840 -0.031 0.000 0.755 103 L CB -0.272 41.767 42.059 -0.033 0.000 0.904 103 L HN 0.252 nan 8.230 nan 0.000 0.435 104 Q N 0.280 120.074 119.800 -0.011 0.000 2.224 104 Q HA -0.115 4.228 4.340 0.005 0.000 0.203 104 Q C 2.060 178.063 176.000 0.006 0.000 0.970 104 Q CA 1.359 57.163 55.803 0.003 0.000 0.865 104 Q CB -0.053 28.695 28.738 0.016 0.000 0.922 104 Q HN 0.465 nan 8.270 nan 0.000 0.445 105 L N -0.298 120.924 121.223 -0.002 0.000 2.179 105 L HA -0.051 4.292 4.340 0.005 0.000 0.208 105 L C 2.077 178.946 176.870 -0.002 0.000 1.096 105 L CA 1.475 56.314 54.840 -0.001 0.000 0.779 105 L CB -0.716 41.334 42.059 -0.014 0.000 0.922 105 L HN 0.363 nan 8.230 nan 0.000 0.443 106 T N -3.481 111.069 114.554 -0.007 0.000 3.155 106 T HA -0.120 4.233 4.350 0.005 0.000 0.264 106 T C 1.530 176.229 174.700 -0.001 0.000 1.160 106 T CA 0.869 62.967 62.100 -0.004 0.000 1.075 106 T CB -0.006 68.857 68.868 -0.008 0.000 0.921 106 T HN 0.302 nan 8.240 nan 0.000 0.533 107 K N -0.272 120.128 120.400 0.001 0.000 2.273 107 K HA 0.328 4.651 4.320 0.005 0.000 0.206 107 K C 2.114 178.718 176.600 0.006 0.000 1.072 107 K CA 0.203 56.492 56.287 0.003 0.000 0.953 107 K CB 0.086 32.587 32.500 0.002 0.000 1.043 107 K HN 0.162 nan 8.250 nan 0.000 0.477 108 M N 0.891 120.497 119.600 0.009 0.000 2.419 108 M HA 0.078 4.561 4.480 0.005 0.000 0.264 108 M C 0.386 176.693 176.300 0.012 0.000 1.082 108 M CA 0.978 56.286 55.300 0.012 0.000 1.119 108 M CB -0.079 32.532 32.600 0.018 0.000 1.398 108 M HN -0.019 nan 8.290 nan 0.000 0.453 109 I N 1.572 122.149 120.570 0.011 0.000 2.405 109 I HA 0.240 4.413 4.170 0.005 0.000 0.280 109 I C 0.362 176.484 176.117 0.009 0.000 1.027 109 I CA -0.886 60.421 61.300 0.011 0.000 1.161 109 I CB 0.737 38.743 38.000 0.011 0.000 1.300 109 I HN 0.163 nan 8.210 nan 0.000 0.463 110 K N 4.541 124.946 120.400 0.009 0.000 2.511 110 K HA 0.145 4.468 4.320 0.005 0.000 0.280 110 K C 1.227 177.832 176.600 0.010 0.000 1.008 110 K CA 1.342 57.634 56.287 0.009 0.000 1.050 110 K CB 0.360 32.865 32.500 0.008 0.000 0.889 110 K HN 0.901 nan 8.250 nan 0.000 0.484 111 G N 1.985 110.791 108.800 0.009 0.000 2.234 111 G HA2 -0.332 3.631 3.960 0.005 0.000 0.260 111 G HA3 -0.332 3.631 3.960 0.005 0.000 0.260 111 G C 0.180 175.087 174.900 0.012 0.000 0.987 111 G CA 0.185 45.292 45.100 0.011 0.000 0.625 111 G HN 0.993 nan 8.290 nan 0.000 0.532 112 A N 0.738 123.563 122.820 0.010 0.000 2.488 112 A HA 0.613 4.936 4.320 0.005 0.000 0.249 112 A C 1.044 178.632 177.584 0.007 0.000 1.083 112 A CA 1.577 53.619 52.037 0.008 0.000 0.768 112 A CB 0.145 19.147 19.000 0.004 0.000 1.017 112 A HN 1.701 nan 8.150 nan 0.000 0.496 113 T N 1.028 115.588 114.554 0.010 0.000 3.658 113 T HA 0.500 4.853 4.350 0.005 0.000 0.245 113 T C -2.662 172.043 174.700 0.009 0.000 1.292 113 T CA -1.165 60.941 62.100 0.010 0.000 1.598 113 T CB -0.033 68.844 68.868 0.015 0.000 0.861 113 T HN 0.430 nan 8.240 nan 0.000 0.663 114 P HA 0.319 nan 4.420 nan 0.000 0.267 114 P C -2.364 174.923 177.300 -0.022 0.000 1.200 114 P CA -0.806 62.292 63.100 -0.002 0.000 0.772 114 P CB -0.213 31.472 31.700 -0.025 0.000 0.855 115 P HA 0.124 nan 4.420 nan 0.000 0.270 115 P C -0.232 176.993 177.300 -0.125 0.000 1.223 115 P CA -0.034 62.995 63.100 -0.119 0.000 0.785 115 P CB 0.489 32.126 31.700 -0.104 0.000 0.923 116 R N 1.610 121.994 120.500 -0.194 0.000 2.441 116 R HA 0.330 4.673 4.340 0.005 0.000 0.284 116 R C 0.070 176.282 176.300 -0.146 0.000 1.070 116 R CA -0.182 55.822 56.100 -0.160 0.000 1.047 116 R CB -0.012 30.175 30.300 -0.189 0.000 1.016 116 R HN 0.530 nan 8.270 nan 0.000 0.477 117 L N 3.960 125.136 121.223 -0.079 0.000 3.193 117 L HA 0.390 4.733 4.340 0.005 0.000 0.305 117 L C 0.103 176.968 176.870 -0.008 0.000 1.299 117 L CA -0.285 54.545 54.840 -0.017 0.000 0.904 117 L CB 0.315 42.400 42.059 0.043 0.000 1.331 117 L HN 0.459 nan 8.230 nan 0.000 0.588 118 I N 1.708 122.254 120.570 -0.040 0.000 2.741 118 I HA 0.047 4.220 4.170 0.005 0.000 0.288 118 I C 0.847 176.966 176.117 0.004 0.000 1.192 118 I CA 0.552 61.834 61.300 -0.030 0.000 1.426 118 I CB 0.672 38.641 38.000 -0.051 0.000 1.367 118 I HN 0.323 nan 8.210 nan 0.000 0.563 119 A N 7.865 130.693 122.820 0.013 0.000 2.365 119 A HA 0.798 5.121 4.320 0.005 0.000 0.318 119 A C -0.686 176.908 177.584 0.016 0.000 1.091 119 A CA -0.727 51.336 52.037 0.042 0.000 0.763 119 A CB 1.310 20.355 19.000 0.076 0.000 1.248 119 A HN 0.746 nan 8.150 nan 0.000 0.442 120 K N 1.474 121.884 120.400 0.015 0.000 2.464 120 K HA 0.713 5.036 4.320 0.005 0.000 0.253 120 K C -3.304 173.259 176.600 -0.062 0.000 0.933 120 K CA -1.977 54.285 56.287 -0.042 0.000 0.801 120 K CB 2.158 34.630 32.500 -0.047 0.000 1.271 120 K HN 0.269 nan 8.250 nan 0.000 0.430 121 P HA -0.045 nan 4.420 nan 0.000 0.271 121 P C 0.280 177.480 177.300 -0.168 0.000 1.216 121 P CA -0.540 62.332 63.100 -0.379 0.000 0.776 121 P CB 0.940 32.031 31.700 -1.015 0.000 0.881 122 V N -0.563 119.325 119.914 -0.042 0.000 3.426 122 V HA 0.735 4.858 4.120 0.005 0.000 0.279 122 V C 0.229 176.337 176.094 0.023 0.000 1.544 122 V CA 0.428 62.727 62.300 -0.001 0.000 1.017 122 V CB -0.174 31.670 31.823 0.035 0.000 0.821 122 V HN 0.572 nan 8.190 nan 0.000 0.432 123 A N 0.099 122.948 122.820 0.047 0.000 2.581 123 A HA 0.637 4.959 4.320 0.005 0.000 0.290 123 A C 0.337 177.980 177.584 0.099 0.000 1.119 123 A CA -0.160 51.909 52.037 0.053 0.000 0.670 123 A CB 0.984 20.036 19.000 0.087 0.000 1.280 123 A HN -0.016 nan 8.150 nan 0.000 0.425 124 K N 0.093 120.516 120.400 0.039 0.000 2.280 124 K HA -0.100 4.223 4.320 0.005 0.000 0.202 124 K C -0.079 176.573 176.600 0.086 0.000 1.047 124 K CA 1.733 58.054 56.287 0.057 0.000 0.942 124 K CB 0.022 32.518 32.500 -0.007 0.000 0.739 124 K HN 0.727 nan 8.250 nan 0.000 0.457 125 D N -0.875 119.592 120.400 0.112 0.000 2.571 125 D HA 0.237 4.880 4.640 0.005 0.000 0.239 125 D C -0.386 176.083 176.300 0.282 0.000 1.267 125 D CA -0.424 53.649 54.000 0.121 0.000 0.823 125 D CB 0.471 41.332 40.800 0.103 0.000 1.056 125 D HN 0.037 nan 8.370 nan 0.000 0.494 126 A N 0.524 123.538 122.820 0.322 0.000 2.574 126 A HA 0.694 5.017 4.320 0.005 0.000 0.297 126 A C -0.882 176.947 177.584 0.408 0.000 1.062 126 A CA -1.038 51.214 52.037 0.358 0.000 0.686 126 A CB 1.292 20.409 19.000 0.194 0.000 1.285 126 A HN 0.340 nan 8.150 nan 0.000 0.403 127 I N -1.712 119.091 120.570 0.389 0.000 2.740 127 I HA 0.752 4.925 4.170 0.005 0.000 0.303 127 I C -0.417 175.801 176.117 0.167 0.000 1.044 127 I CA -0.665 60.806 61.300 0.286 0.000 1.064 127 I CB 2.093 40.303 38.000 0.349 0.000 1.249 127 I HN 0.615 nan 8.210 nan 0.000 0.433 128 E N 4.496 124.763 120.200 0.112 0.000 2.204 128 E HA 0.528 4.880 4.350 0.005 0.000 0.276 128 E C -1.144 175.516 176.600 0.099 0.000 0.974 128 E CA -0.826 55.627 56.400 0.089 0.000 0.815 128 E CB 2.467 32.200 29.700 0.055 0.000 1.119 128 E HN 0.577 nan 8.360 nan 0.000 0.393 129 M N 2.403 122.077 119.600 0.124 0.000 2.393 129 M HA 0.265 4.748 4.480 0.005 0.000 0.299 129 M C -1.510 174.877 176.300 0.145 0.000 1.103 129 M CA -0.479 54.910 55.300 0.149 0.000 0.910 129 M CB 2.003 34.740 32.600 0.229 0.000 1.659 129 M HN 0.446 nan 8.290 nan 0.000 0.445 130 E N 3.629 123.866 120.200 0.062 0.000 2.145 130 E HA 0.188 4.541 4.350 0.005 0.000 0.262 130 E C -1.951 174.585 176.600 -0.107 0.000 0.883 130 E CA -0.592 55.802 56.400 -0.010 0.000 0.748 130 E CB 1.243 30.920 29.700 -0.039 0.000 1.140 130 E HN 0.669 nan 8.360 nan 0.000 0.417 131 Y N 4.723 124.756 120.300 -0.446 0.000 2.496 131 Y HA 0.278 4.834 4.550 0.009 0.000 0.334 131 Y C -1.249 174.481 175.900 -0.283 0.000 1.080 131 Y CA 0.030 57.760 58.100 -0.618 0.000 1.355 131 Y CB 0.531 38.230 38.460 -1.269 0.000 1.193 131 Y HN 0.191 nan 8.280 nan 0.000 0.523 132 V N 6.433 125.934 119.914 -0.688 0.000 2.525 132 V HA 0.562 4.685 4.120 0.005 0.000 0.299 132 V C -0.629 175.100 176.094 -0.608 0.000 1.034 132 V CA -0.554 61.414 62.300 -0.553 0.000 0.863 132 V CB 1.372 32.972 31.823 -0.370 0.000 0.999 132 V HN 0.805 nan 8.190 nan 0.000 0.423 133 S N 3.097 118.526 115.700 -0.453 0.000 2.588 133 S HA 0.483 4.955 4.470 0.005 0.000 0.269 133 S C -0.007 174.610 174.600 0.029 0.000 1.157 133 S CA -0.678 57.372 58.200 -0.251 0.000 0.824 133 S CB 2.240 65.143 63.200 -0.496 0.000 1.126 133 S HN 0.606 nan 8.310 nan 0.000 0.464 134 K N 1.185 121.588 120.400 0.005 0.000 2.444 134 K HA 0.242 4.565 4.320 0.005 0.000 0.193 134 K C 1.114 177.654 176.600 -0.100 0.000 1.024 134 K CA 0.122 56.338 56.287 -0.118 0.000 1.077 134 K CB 0.065 32.462 32.500 -0.171 0.000 0.833 134 K HN 0.456 nan 8.250 nan 0.000 0.517 135 R N 0.163 120.623 120.500 -0.068 0.000 2.335 135 R HA 0.088 4.431 4.340 0.005 0.000 0.210 135 R C -0.001 176.222 176.300 -0.128 0.000 0.892 135 R CA -0.133 55.923 56.100 -0.073 0.000 1.048 135 R CB 0.324 30.606 30.300 -0.029 0.000 1.067 135 R HN -0.016 nan 8.270 nan 0.000 0.524 136 K N 1.524 121.846 120.400 -0.130 0.000 3.689 136 K HA -0.164 4.159 4.320 0.005 0.000 0.276 136 K C -0.598 175.707 176.600 -0.491 0.000 0.932 136 K CA 0.541 56.587 56.287 -0.401 0.000 0.758 136 K CB -0.660 31.589 32.500 -0.419 0.000 1.500 136 K HN 0.206 nan 8.250 nan 0.000 0.448 137 M N 2.651 122.039 119.600 -0.354 0.000 3.231 137 M HA 0.107 4.590 4.480 0.005 0.000 0.231 137 M C 0.349 176.392 176.300 -0.428 0.000 1.136 137 M CA -0.426 54.592 55.300 -0.471 0.000 0.990 137 M CB 0.254 32.611 32.600 -0.405 0.000 1.291 137 M HN 0.272 nan 8.290 nan 0.000 0.565 138 Y N 0.436 120.562 120.300 -0.289 0.000 2.128 138 Y HA -0.269 4.283 4.550 0.003 0.000 0.284 138 Y C 2.077 177.927 175.900 -0.084 0.000 1.154 138 Y CA 0.771 58.733 58.100 -0.230 0.000 1.149 138 Y CB 0.020 38.430 38.460 -0.084 0.000 0.976 138 Y HN 0.501 nan 8.280 nan 0.000 0.505 139 D N -1.028 119.438 120.400 0.111 0.000 2.183 139 D HA -0.174 4.469 4.640 0.005 0.000 0.203 139 D C 1.720 178.122 176.300 0.170 0.000 0.969 139 D CA 0.991 55.075 54.000 0.140 0.000 0.842 139 D CB -0.322 40.586 40.800 0.180 0.000 0.957 139 D HN 0.343 nan 8.370 nan 0.000 0.484 140 Y N 1.313 121.595 120.300 -0.031 0.000 2.114 140 Y HA -0.238 4.313 4.550 0.002 0.000 0.284 140 Y C 2.125 178.040 175.900 0.026 0.000 1.143 140 Y CA 0.975 59.087 58.100 0.019 0.000 1.135 140 Y CB -0.827 37.511 38.460 -0.204 0.000 0.980 140 Y HN -0.110 nan 8.280 nan 0.000 0.499 141 F N 0.328 120.138 119.950 -0.233 0.000 2.091 141 F HA -0.289 4.242 4.527 0.007 0.000 0.299 141 F C 1.955 177.650 175.800 -0.176 0.000 1.103 141 F CA 2.033 59.854 58.000 -0.299 0.000 1.228 141 F CB -0.839 37.868 39.000 -0.487 0.000 0.984 141 F HN 0.074 nan 8.300 nan 0.000 0.477 142 L N -0.025 121.017 121.223 -0.302 0.000 2.046 142 L HA -0.119 4.224 4.340 0.005 0.000 0.208 142 L C 2.847 179.577 176.870 -0.234 0.000 1.077 142 L CA 1.324 55.962 54.840 -0.336 0.000 0.747 142 L CB -1.564 40.437 42.059 -0.096 0.000 0.896 142 L HN 0.372 nan 8.230 nan 0.000 0.432 143 G N 0.015 108.746 108.800 -0.115 0.000 2.422 143 G HA2 -0.197 3.766 3.960 0.005 0.000 0.218 143 G HA3 -0.197 3.766 3.960 0.005 0.000 0.218 143 G C 1.636 176.473 174.900 -0.104 0.000 1.146 143 G CA 0.468 45.537 45.100 -0.050 0.000 0.769 143 G HN 0.218 nan 8.290 nan 0.000 0.547 144 L N 0.470 121.562 121.223 -0.219 0.000 2.046 144 L HA -0.094 4.248 4.340 0.005 0.000 0.208 144 L C 2.787 179.588 176.870 -0.115 0.000 1.077 144 L CA 0.436 55.158 54.840 -0.195 0.000 0.747 144 L CB -0.388 41.480 42.059 -0.318 0.000 0.896 144 L HN 0.113 nan 8.230 nan 0.000 0.432 145 I N 0.125 120.557 120.570 -0.230 0.000 2.163 145 I HA -0.281 3.892 4.170 0.005 0.000 0.243 145 I C 2.471 178.551 176.117 -0.062 0.000 1.085 145 I CA 1.640 62.843 61.300 -0.161 0.000 1.347 145 I CB -1.179 36.639 38.000 -0.304 0.000 1.044 145 I HN 0.355 nan 8.210 nan 0.000 0.408 146 E N 0.637 120.787 120.200 -0.083 0.000 2.077 146 E HA -0.164 4.189 4.350 0.005 0.000 0.193 146 E C 2.328 178.934 176.600 0.010 0.000 0.989 146 E CA 1.221 57.599 56.400 -0.036 0.000 0.800 146 E CB -0.397 29.280 29.700 -0.040 0.000 0.746 146 E HN 0.596 nan 8.360 nan 0.000 0.452 147 G N 0.546 109.356 108.800 0.017 0.000 2.418 147 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 147 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 147 G C 1.686 176.641 174.900 0.091 0.000 1.158 147 G CA 0.859 45.986 45.100 0.045 0.000 0.771 147 G HN 0.160 nan 8.290 nan 0.000 0.545 148 S N 0.569 116.348 115.700 0.131 0.000 2.368 148 S HA -0.159 4.314 4.470 0.005 0.000 0.225 148 S C 2.562 177.347 174.600 0.307 0.000 1.030 148 S CA 1.457 59.798 58.200 0.235 0.000 0.999 148 S CB -0.392 63.019 63.200 0.352 0.000 0.844 148 S HN 0.460 nan 8.310 nan 0.000 0.459 149 S N 1.394 117.210 115.700 0.194 0.000 2.370 149 S HA -0.174 4.299 4.470 0.005 0.000 0.226 149 S C 1.909 176.596 174.600 0.144 0.000 1.033 149 S CA 1.620 59.918 58.200 0.164 0.000 1.011 149 S CB -0.296 62.934 63.200 0.051 0.000 0.852 149 S HN 0.509 nan 8.310 nan 0.000 0.457 150 K N -0.655 119.801 120.400 0.093 0.000 2.025 150 K HA -0.116 4.207 4.320 0.005 0.000 0.207 150 K C 1.984 178.595 176.600 0.018 0.000 1.049 150 K CA 1.565 57.879 56.287 0.044 0.000 0.933 150 K CB -0.458 32.054 32.500 0.021 0.000 0.714 150 K HN 0.472 nan 8.250 nan 0.000 0.438 151 F N 0.597 120.467 119.950 -0.134 0.000 2.069 151 F HA -0.198 4.330 4.527 0.003 0.000 0.298 151 F C 1.474 177.076 175.800 -0.331 0.000 1.113 151 F CA 1.700 59.508 58.000 -0.320 0.000 1.214 151 F CB -0.221 38.442 39.000 -0.562 0.000 0.978 151 F HN -0.018 nan 8.300 nan 0.000 0.474 152 F N 0.493 120.536 119.950 0.155 0.000 2.811 152 F HA 0.134 4.663 4.527 0.003 0.000 0.301 152 F C 0.986 176.785 175.800 -0.002 0.000 1.151 152 F CA 0.359 58.409 58.000 0.084 0.000 1.412 152 F CB -0.449 38.659 39.000 0.180 0.000 1.113 152 F HN -0.165 nan 8.300 nan 0.000 0.579 153 K N 1.271 121.729 120.400 0.097 0.000 3.077 153 K HA -0.236 4.087 4.320 0.005 0.000 0.264 153 K C -0.780 175.880 176.600 0.100 0.000 1.008 153 K CA 0.600 56.918 56.287 0.052 0.000 0.740 153 K CB -1.695 30.801 32.500 -0.007 0.000 1.273 153 K HN 0.462 nan 8.250 nan 0.000 0.477 154 E N 1.103 121.393 120.200 0.150 0.000 2.182 154 E HA 0.155 4.508 4.350 0.005 0.000 0.258 154 E C -0.621 176.038 176.600 0.098 0.000 0.879 154 E CA -0.594 55.893 56.400 0.145 0.000 0.754 154 E CB 1.410 31.240 29.700 0.217 0.000 1.162 154 E HN 0.123 nan 8.360 nan 0.000 0.419 155 E N 3.349 123.586 120.200 0.060 0.000 2.465 155 E HA 0.097 4.450 4.350 0.005 0.000 0.260 155 E C -0.111 176.464 176.600 -0.041 0.000 0.980 155 E CA 0.466 56.873 56.400 0.013 0.000 0.927 155 E CB 0.490 30.198 29.700 0.013 0.000 0.934 155 E HN 0.425 nan 8.360 nan 0.000 0.459 156 I N -0.805 119.702 120.570 -0.106 0.000 3.074 156 I HA 0.511 4.684 4.170 0.005 0.000 0.310 156 I C -0.559 175.469 176.117 -0.148 0.000 1.153 156 I CA -1.005 60.160 61.300 -0.224 0.000 0.993 156 I CB 2.269 40.029 38.000 -0.401 0.000 1.237 156 I HN 0.309 nan 8.210 nan 0.000 0.443 157 S N 2.328 117.936 115.700 -0.153 0.000 2.503 157 S HA 0.810 5.283 4.470 0.005 0.000 0.301 157 S C -0.803 173.729 174.600 -0.113 0.000 1.087 157 S CA -0.627 57.513 58.200 -0.101 0.000 1.042 157 S CB 1.882 65.044 63.200 -0.062 0.000 1.043 157 S HN 0.567 nan 8.310 nan 0.000 0.489 158 V N 2.742 122.604 119.914 -0.087 0.000 2.357 158 V HA 0.500 4.623 4.120 0.005 0.000 0.284 158 V C -0.041 176.027 176.094 -0.044 0.000 1.018 158 V CA -0.536 61.717 62.300 -0.078 0.000 0.841 158 V CB 1.095 32.862 31.823 -0.093 0.000 0.991 158 V HN 1.018 nan 8.190 nan 0.000 0.437 159 E N 3.875 124.059 120.200 -0.027 0.000 2.151 159 E HA 0.396 4.748 4.350 0.005 0.000 0.275 159 E C -0.648 175.952 176.600 0.000 0.000 0.936 159 E CA -0.586 55.807 56.400 -0.011 0.000 0.777 159 E CB 1.257 30.954 29.700 -0.005 0.000 1.108 159 E HN 0.737 nan 8.360 nan 0.000 0.401 160 E N 3.028 123.226 120.200 -0.003 0.000 2.229 160 E HA 0.122 4.475 4.350 0.005 0.000 0.283 160 E C 0.182 176.779 176.600 -0.006 0.000 1.030 160 E CA -0.347 56.052 56.400 -0.002 0.000 0.836 160 E CB 1.881 31.569 29.700 -0.019 0.000 1.068 160 E HN 0.348 nan 8.360 nan 0.000 0.401 161 V N 2.771 122.684 119.914 -0.002 0.000 3.013 161 V HA 0.057 4.180 4.120 0.005 0.000 0.238 161 V C 0.070 176.156 176.094 -0.014 0.000 1.161 161 V CA 0.703 63.001 62.300 -0.003 0.000 1.170 161 V CB 0.275 32.103 31.823 0.009 0.000 0.917 161 V HN 0.590 nan 8.190 nan 0.000 0.478 162 E N -0.005 120.181 120.200 -0.023 0.000 2.331 162 E HA 0.653 5.006 4.350 0.005 0.000 0.275 162 E C -0.812 175.743 176.600 -0.076 0.000 0.895 162 E CA -0.627 55.751 56.400 -0.036 0.000 0.753 162 E CB 3.029 32.716 29.700 -0.021 0.000 1.216 162 E HN 0.128 nan 8.360 nan 0.000 0.434 163 R N 1.355 121.797 120.500 -0.096 0.000 2.604 163 R HA 0.753 5.096 4.340 0.005 0.000 0.281 163 R C -1.193 175.060 176.300 -0.078 0.000 1.020 163 R CA -0.462 55.529 56.100 -0.183 0.000 0.899 163 R CB 1.906 32.021 30.300 -0.309 0.000 1.205 163 R HN 0.720 nan 8.270 nan 0.000 0.450 164 G N 2.096 110.893 108.800 -0.004 0.000 2.325 164 G HA2 0.247 4.210 3.960 0.005 0.000 0.297 164 G HA3 0.247 4.210 3.960 0.005 0.000 0.297 164 G C -1.987 173.004 174.900 0.150 0.000 1.448 164 G CA -0.817 44.329 45.100 0.077 0.000 0.838 164 G HN 0.435 nan 8.290 nan 0.000 0.579 165 E N 0.140 120.414 120.200 0.123 0.000 2.191 165 E HA 0.614 4.967 4.350 0.005 0.000 0.263 165 E C -0.465 176.182 176.600 0.078 0.000 0.881 165 E CA -0.754 55.715 56.400 0.114 0.000 0.757 165 E CB 2.555 32.311 29.700 0.094 0.000 1.147 165 E HN 0.544 nan 8.360 nan 0.000 0.414 166 K N 2.688 123.143 120.400 0.092 0.000 2.535 166 K HA 0.246 4.568 4.320 0.005 0.000 0.250 166 K C -1.096 175.567 176.600 0.105 0.000 0.948 166 K CA -0.486 55.848 56.287 0.078 0.000 0.796 166 K CB 0.920 33.462 32.500 0.070 0.000 1.216 166 K HN 0.449 nan 8.250 nan 0.000 0.432 167 D N 3.112 123.543 120.400 0.051 0.000 2.907 167 D HA -0.172 4.471 4.640 0.005 0.000 0.226 167 D C 0.613 176.855 176.300 -0.096 0.000 1.141 167 D CA 1.716 55.734 54.000 0.031 0.000 0.779 167 D CB -1.241 39.635 40.800 0.127 0.000 1.095 167 D HN 1.119 nan 8.370 nan 0.000 0.430 168 G N -0.907 107.818 108.800 -0.126 0.000 2.179 168 G HA2 -0.343 3.620 3.960 0.005 0.000 0.260 168 G HA3 -0.343 3.620 3.960 0.005 0.000 0.260 168 G C 0.157 174.827 174.900 -0.384 0.000 0.977 168 G CA 0.298 45.238 45.100 -0.267 0.000 0.641 168 G HN 0.438 nan 8.290 nan 0.000 0.533 169 F N 2.055 121.979 119.950 -0.043 0.000 2.404 169 F HA 0.591 5.120 4.527 0.004 0.000 0.354 169 F C 0.877 176.656 175.800 -0.036 0.000 1.122 169 F CA -0.686 57.276 58.000 -0.064 0.000 1.080 169 F CB 1.901 40.856 39.000 -0.075 0.000 1.131 169 F HN -0.002 nan 8.300 nan 0.000 0.471 170 S N 4.455 120.240 115.700 0.141 0.000 2.545 170 S HA 0.518 4.991 4.470 0.005 0.000 0.275 170 S C -0.146 174.574 174.600 0.199 0.000 1.299 170 S CA -0.700 57.608 58.200 0.180 0.000 1.048 170 S CB 0.642 63.886 63.200 0.075 0.000 0.938 170 S HN 0.499 nan 8.310 nan 0.000 0.496 171 R N 2.020 122.686 120.500 0.276 0.000 2.575 171 R HA 0.517 4.860 4.340 0.005 0.000 0.293 171 R C -1.484 174.898 176.300 0.137 0.000 0.983 171 R CA -0.625 55.566 56.100 0.152 0.000 0.887 171 R CB 1.642 31.965 30.300 0.038 0.000 1.184 171 R HN 0.467 nan 8.270 nan 0.000 0.445 172 L N 3.075 124.364 121.223 0.109 0.000 2.446 172 L HA 0.410 4.753 4.340 0.005 0.000 0.268 172 L C -1.016 175.856 176.870 0.004 0.000 0.975 172 L CA -0.599 54.218 54.840 -0.038 0.000 0.848 172 L CB 1.729 43.737 42.059 -0.086 0.000 1.225 172 L HN 0.561 nan 8.230 nan 0.000 0.410 173 K N 4.797 125.201 120.400 0.007 0.000 2.213 173 K HA 0.631 4.954 4.320 0.005 0.000 0.270 173 K C -0.987 175.656 176.600 0.072 0.000 1.002 173 K CA -0.542 55.770 56.287 0.042 0.000 0.868 173 K CB 1.572 34.081 32.500 0.015 0.000 1.093 173 K HN 0.433 nan 8.250 nan 0.000 0.454 174 V N 0.991 120.982 119.914 0.128 0.000 2.864 174 V HA 0.630 4.753 4.120 0.005 0.000 0.314 174 V C -0.870 175.272 176.094 0.080 0.000 1.073 174 V CA -1.185 61.179 62.300 0.106 0.000 0.956 174 V CB 1.706 33.614 31.823 0.142 0.000 1.023 174 V HN 0.864 nan 8.190 nan 0.000 0.435 175 R N 2.523 123.051 120.500 0.047 0.000 2.343 175 R HA 0.713 5.056 4.340 0.005 0.000 0.320 175 R C -1.315 174.993 176.300 0.013 0.000 0.956 175 R CA -0.678 55.448 56.100 0.043 0.000 0.836 175 R CB 1.314 31.635 30.300 0.036 0.000 1.151 175 R HN 0.888 nan 8.270 nan 0.000 0.450 176 I N 4.466 125.046 120.570 0.015 0.000 2.355 176 I HA 0.280 4.453 4.170 0.005 0.000 0.288 176 I C -0.197 175.849 176.117 -0.118 0.000 0.999 176 I CA -0.524 60.720 61.300 -0.094 0.000 1.163 176 I CB 1.665 39.590 38.000 -0.124 0.000 1.316 176 I HN 0.386 nan 8.210 nan 0.000 0.454 177 K N 6.805 127.098 120.400 -0.178 0.000 2.274 177 K HA 0.530 4.852 4.320 0.005 0.000 0.262 177 K C -1.290 175.193 176.600 -0.195 0.000 0.961 177 K CA -0.514 55.729 56.287 -0.074 0.000 0.833 177 K CB 1.070 33.566 32.500 -0.007 0.000 1.102 177 K HN 0.241 nan 8.250 nan 0.000 0.436 178 F N 2.820 122.761 119.950 -0.014 0.000 2.379 178 F HA 0.293 4.826 4.527 0.010 0.000 0.332 178 F C 1.609 177.394 175.800 -0.025 0.000 1.096 178 F CA -0.532 57.450 58.000 -0.031 0.000 1.105 178 F CB 1.197 40.153 39.000 -0.073 0.000 1.189 178 F HN 0.498 nan 8.300 nan 0.000 0.515 179 K N 0.631 121.113 120.400 0.138 0.000 2.097 179 K HA -0.064 4.259 4.320 0.005 0.000 0.206 179 K C -0.031 176.612 176.600 0.072 0.000 1.049 179 K CA 1.040 57.373 56.287 0.077 0.000 0.933 179 K CB -0.074 32.457 32.500 0.051 0.000 0.717 179 K HN 0.538 nan 8.250 nan 0.000 0.442 180 N N 0.723 119.472 118.700 0.081 0.000 2.370 180 N HA 0.276 5.019 4.740 0.005 0.000 0.303 180 N C -2.740 172.761 175.510 -0.014 0.000 1.103 180 N CA -1.784 51.281 53.050 0.025 0.000 0.848 180 N CB 1.241 39.728 38.487 -0.000 0.000 1.235 180 N HN -0.181 nan 8.380 nan 0.000 0.496 181 P HA -0.038 nan 4.420 nan 0.000 0.265 181 P C 0.789 177.949 177.300 -0.233 0.000 1.187 181 P CA 0.013 63.055 63.100 -0.097 0.000 0.766 181 P CB 0.618 32.284 31.700 -0.056 0.000 0.820 182 V N -1.289 118.365 119.914 -0.434 0.000 3.451 182 V HA 0.435 4.558 4.120 0.005 0.000 0.288 182 V C -0.087 175.550 176.094 -0.763 0.000 1.502 182 V CA 0.130 62.005 62.300 -0.707 0.000 1.026 182 V CB -0.835 30.277 31.823 -1.184 0.000 0.840 182 V HN 0.216 nan 8.190 nan 0.000 0.437 183 F N 1.577 121.423 119.950 -0.174 0.000 2.577 183 F HA 0.805 5.334 4.527 0.005 0.000 0.318 183 F C 0.056 175.762 175.800 -0.156 0.000 1.065 183 F CA -0.801 57.101 58.000 -0.164 0.000 0.929 183 F CB 2.061 40.947 39.000 -0.191 0.000 1.237 183 F HN 0.171 nan 8.300 nan 0.000 0.468 184 E N 0.350 120.596 120.200 0.077 0.000 2.369 184 E HA 0.382 4.735 4.350 0.005 0.000 0.270 184 E C -1.981 174.606 176.600 -0.021 0.000 0.909 184 E CA -0.990 55.411 56.400 0.001 0.000 0.775 184 E CB 2.108 31.828 29.700 0.034 0.000 1.270 184 E HN 0.580 nan 8.360 nan 0.000 0.445 185 Y N 1.087 121.411 120.300 0.040 0.000 2.442 185 Y HA 0.189 4.743 4.550 0.005 0.000 0.330 185 Y C 0.300 176.206 175.900 0.011 0.000 1.129 185 Y CA -0.007 58.102 58.100 0.016 0.000 1.365 185 Y CB 0.821 39.287 38.460 0.010 0.000 1.233 185 Y HN 0.155 nan 8.280 nan 0.000 0.529 186 K N 2.644 123.160 120.400 0.193 0.000 2.375 186 K HA 0.250 4.573 4.320 0.005 0.000 0.249 186 K C -0.958 175.688 176.600 0.077 0.000 0.942 186 K CA -1.516 54.833 56.287 0.103 0.000 0.806 186 K CB 1.938 34.477 32.500 0.065 0.000 1.227 186 K HN 0.367 nan 8.250 nan 0.000 0.430 187 K N 2.490 122.916 120.400 0.044 0.000 2.472 187 K HA -0.035 4.288 4.320 0.005 0.000 0.280 187 K C 0.216 176.827 176.600 0.019 0.000 1.028 187 K CA 0.500 56.800 56.287 0.021 0.000 1.045 187 K CB -0.144 32.363 32.500 0.012 0.000 0.902 187 K HN 0.691 nan 8.250 nan 0.000 0.478 188 N N 0.000 118.707 118.700 0.011 0.000 1.763 188 N HA 0.000 4.743 4.740 0.005 0.000 0.220 188 N CA 0.000 53.054 53.050 0.007 0.000 0.885 188 N CB 0.000 38.490 38.487 0.005 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667