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 1a8z_1_A DATA FIRST_RESID 3 DATA SEQUENCE LDTSWKEATL PQVKAMLQKD TGKVSGDTVT YSGKTVHVVA AAVLPGFPFP DATA SEQUENCE SFEVHDKKNP TLDIPAGATV DVTFINTNKG FGHSFDITQK TPPFAVMPVI DATA SEQUENCE DPIVAGTGFS PVPKDGKFGY TNFTWHPTAG TYYYVCQIPG HAATGMFGKI DATA SEQUENCE VVK 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.772 176.870 -0.164 0.000 1.165 3 L CA 0.000 54.737 54.840 -0.171 0.000 0.813 3 L CB 0.000 41.960 42.059 -0.166 0.000 0.961 4 D N 1.015 121.267 120.400 -0.246 0.000 2.339 4 D HA 0.257 4.925 4.640 0.048 0.000 0.256 4 D C 0.508 176.670 176.300 -0.229 0.000 1.214 4 D CA 0.313 54.166 54.000 -0.245 0.000 0.877 4 D CB 1.032 41.643 40.800 -0.316 0.000 1.111 4 D HN 0.595 nan 8.370 nan 0.000 0.478 5 T N -0.231 114.221 114.554 -0.170 0.000 3.339 5 T HA 0.271 4.650 4.350 0.048 0.000 0.292 5 T C -0.018 174.604 174.700 -0.129 0.000 1.012 5 T CA -0.622 61.460 62.100 -0.030 0.000 0.937 5 T CB -0.162 68.771 68.868 0.109 0.000 1.164 5 T HN 0.104 nan 8.240 nan 0.000 0.509 6 S N 1.770 117.234 115.700 -0.393 0.000 2.422 6 S HA 0.603 5.101 4.470 0.048 0.000 0.308 6 S C -1.193 173.102 174.600 -0.508 0.000 1.097 6 S CA -0.859 57.177 58.200 -0.274 0.000 1.099 6 S CB 0.398 63.493 63.200 -0.176 0.000 0.976 6 S HN 0.549 nan 8.310 nan 0.000 0.471 7 W N 2.277 123.552 121.300 -0.041 0.000 2.706 7 W HA 0.594 5.281 4.660 0.045 0.000 0.346 7 W C 0.215 176.628 176.519 -0.176 0.000 1.071 7 W CA -0.860 56.425 57.345 -0.100 0.000 1.206 7 W CB 1.049 30.495 29.460 -0.024 0.000 1.413 7 W HN 0.222 nan 8.180 nan 0.000 0.542 8 K N 1.262 121.589 120.400 -0.122 0.000 2.395 8 K HA 0.487 4.835 4.320 0.048 0.000 0.245 8 K C -0.808 175.765 176.600 -0.046 0.000 1.017 8 K CA -1.073 55.084 56.287 -0.217 0.000 0.852 8 K CB 2.171 34.333 32.500 -0.564 0.000 1.311 8 K HN 0.344 nan 8.250 nan 0.000 0.452 9 E N 0.525 120.811 120.200 0.143 0.000 2.199 9 E HA 0.596 4.975 4.350 0.048 0.000 0.269 9 E C -1.136 175.682 176.600 0.364 0.000 0.899 9 E CA -0.784 55.769 56.400 0.254 0.000 0.772 9 E CB 2.227 32.007 29.700 0.133 0.000 1.155 9 E HN 0.656 nan 8.360 nan 0.000 0.408 10 A N 1.617 124.660 122.820 0.372 0.000 2.414 10 A HA 0.644 4.992 4.320 0.048 0.000 0.306 10 A C 0.080 177.808 177.584 0.240 0.000 1.054 10 A CA -0.692 51.497 52.037 0.252 0.000 0.724 10 A CB 1.146 20.204 19.000 0.096 0.000 1.267 10 A HN 0.586 nan 8.150 nan 0.000 0.418 11 T N -0.266 114.387 114.554 0.164 0.000 2.816 11 T HA 0.375 4.753 4.350 0.048 0.000 0.282 11 T C 1.169 175.991 174.700 0.203 0.000 0.993 11 T CA -0.169 62.037 62.100 0.177 0.000 0.994 11 T CB 0.465 69.393 68.868 0.099 0.000 1.025 11 T HN 0.764 nan 8.240 nan 0.000 0.529 12 L N 1.846 123.212 121.223 0.238 0.000 2.043 12 L HA 0.050 4.419 4.340 0.048 0.000 0.212 12 L C -0.538 176.348 176.870 0.026 0.000 1.075 12 L CA 1.920 56.843 54.840 0.140 0.000 0.752 12 L CB -1.324 40.831 42.059 0.159 0.000 0.891 12 L HN 0.638 nan 8.230 nan 0.000 0.432 13 P HA -0.196 nan 4.420 nan 0.000 0.218 13 P C 1.325 178.607 177.300 -0.030 0.000 1.149 13 P CA 1.428 64.525 63.100 -0.004 0.000 0.817 13 P CB -0.003 31.701 31.700 0.006 0.000 0.785 14 Q N -0.305 119.481 119.800 -0.024 0.000 2.046 14 Q HA -0.067 4.302 4.340 0.048 0.000 0.200 14 Q C 2.388 178.312 176.000 -0.126 0.000 0.975 14 Q CA 1.140 56.903 55.803 -0.067 0.000 0.836 14 Q CB -0.675 28.034 28.738 -0.049 0.000 0.896 14 Q HN 0.063 nan 8.270 nan 0.000 0.428 15 V N 1.510 121.353 119.914 -0.119 0.000 2.287 15 V HA -0.307 3.841 4.120 0.048 0.000 0.248 15 V C 2.040 178.035 176.094 -0.165 0.000 1.053 15 V CA 1.935 64.126 62.300 -0.182 0.000 1.027 15 V CB -0.417 31.262 31.823 -0.240 0.000 0.646 15 V HN 0.307 nan 8.190 nan 0.000 0.447 16 K N -0.113 120.212 120.400 -0.124 0.000 2.147 16 K HA -0.091 4.258 4.320 0.048 0.000 0.205 16 K C 2.259 178.799 176.600 -0.101 0.000 1.049 16 K CA 1.341 57.566 56.287 -0.103 0.000 0.936 16 K CB -0.361 32.096 32.500 -0.072 0.000 0.722 16 K HN 0.497 nan 8.250 nan 0.000 0.446 17 A N 1.096 123.857 122.820 -0.098 0.000 1.898 17 A HA -0.131 4.217 4.320 0.048 0.000 0.216 17 A C 2.089 179.603 177.584 -0.117 0.000 1.181 17 A CA 1.305 53.285 52.037 -0.095 0.000 0.620 17 A CB -0.362 18.588 19.000 -0.083 0.000 0.819 17 A HN 0.162 nan 8.150 nan 0.000 0.442 18 M N -0.569 118.941 119.600 -0.149 0.000 2.132 18 M HA -0.059 4.450 4.480 0.048 0.000 0.263 18 M C 2.033 178.249 176.300 -0.140 0.000 1.065 18 M CA 1.203 56.405 55.300 -0.163 0.000 1.122 18 M CB -0.527 31.933 32.600 -0.234 0.000 1.365 18 M HN 0.353 nan 8.290 nan 0.000 0.411 19 L N -0.089 121.048 121.223 -0.143 0.000 2.129 19 L HA -0.254 4.115 4.340 0.048 0.000 0.212 19 L C 2.258 179.038 176.870 -0.151 0.000 1.087 19 L CA 1.365 56.122 54.840 -0.138 0.000 0.757 19 L CB -0.668 41.309 42.059 -0.135 0.000 0.896 19 L HN 0.414 nan 8.230 nan 0.000 0.434 20 Q N -0.476 119.241 119.800 -0.138 0.000 2.435 20 Q HA -0.121 4.248 4.340 0.048 0.000 0.207 20 Q C 1.446 177.379 176.000 -0.112 0.000 0.956 20 Q CA 0.590 56.309 55.803 -0.140 0.000 0.917 20 Q CB 0.161 28.835 28.738 -0.106 0.000 0.997 20 Q HN 0.184 nan 8.270 nan 0.000 0.497 21 K N 0.895 121.236 120.400 -0.098 0.000 2.458 21 K HA 0.022 4.371 4.320 0.048 0.000 0.194 21 K C -0.216 176.374 176.600 -0.018 0.000 1.024 21 K CA 0.109 56.346 56.287 -0.082 0.000 1.108 21 K CB 0.164 32.592 32.500 -0.120 0.000 0.846 21 K HN 0.135 nan 8.250 nan 0.000 0.518 22 D N 0.765 121.175 120.400 0.016 0.000 2.371 22 D HA -0.051 4.618 4.640 0.048 0.000 0.256 22 D C 0.292 176.725 176.300 0.221 0.000 1.193 22 D CA 0.423 54.521 54.000 0.163 0.000 0.881 22 D CB 1.127 42.046 40.800 0.198 0.000 1.143 22 D HN 0.225 nan 8.370 nan 0.000 0.473 23 T N 0.826 115.536 114.554 0.260 0.000 3.219 23 T HA 0.264 4.642 4.350 0.048 0.000 0.249 23 T C 0.930 175.604 174.700 -0.043 0.000 1.099 23 T CA -0.571 61.627 62.100 0.163 0.000 0.988 23 T CB 0.216 69.214 68.868 0.216 0.000 0.999 23 T HN 0.294 nan 8.240 nan 0.000 0.550 24 G N 0.690 109.275 108.800 -0.358 0.000 2.528 24 G HA2 0.537 4.526 3.960 0.048 0.000 0.289 24 G HA3 0.537 4.526 3.960 0.048 0.000 0.289 24 G C -0.927 173.550 174.900 -0.705 0.000 1.192 24 G CA -0.917 43.601 45.100 -0.971 0.000 0.921 24 G HN 0.365 nan 8.290 nan 0.000 0.512 25 K N 0.140 120.188 120.400 -0.586 0.000 2.323 25 K HA 0.515 4.864 4.320 0.048 0.000 0.259 25 K C -0.450 175.922 176.600 -0.380 0.000 0.947 25 K CA -0.510 55.536 56.287 -0.402 0.000 0.819 25 K CB 1.600 33.967 32.500 -0.222 0.000 1.109 25 K HN 0.225 nan 8.250 nan 0.000 0.429 26 V N 2.525 122.239 119.914 -0.334 0.000 2.686 26 V HA 0.551 4.700 4.120 0.048 0.000 0.295 26 V C -0.257 175.778 176.094 -0.098 0.000 1.057 26 V CA -0.589 61.594 62.300 -0.196 0.000 1.012 26 V CB 1.492 33.247 31.823 -0.114 0.000 1.006 26 V HN 0.807 nan 8.190 nan 0.000 0.477 27 S N 1.820 117.485 115.700 -0.057 0.000 2.461 27 S HA 0.571 5.070 4.470 0.048 0.000 0.245 27 S C 0.088 174.685 174.600 -0.005 0.000 1.039 27 S CA 0.522 58.705 58.200 -0.028 0.000 1.077 27 S CB 0.307 63.488 63.200 -0.032 0.000 1.171 27 S HN 1.864 nan 8.310 nan 0.000 0.433 28 G N 4.060 112.865 108.800 0.008 0.000 2.531 28 G HA2 -0.230 3.758 3.960 0.048 0.000 0.274 28 G HA3 -0.230 3.758 3.960 0.048 0.000 0.274 28 G C -0.249 174.669 174.900 0.031 0.000 1.159 28 G CA 0.502 45.614 45.100 0.021 0.000 0.969 28 G HN 0.655 nan 8.290 nan 0.000 0.554 29 D N 1.512 121.936 120.400 0.039 0.000 3.058 29 D HA 0.516 5.185 4.640 0.048 0.000 0.272 29 D C 0.002 176.337 176.300 0.059 0.000 1.350 29 D CA 0.433 54.466 54.000 0.054 0.000 0.863 29 D CB -0.192 40.644 40.800 0.060 0.000 1.064 29 D HN 0.419 nan 8.370 nan 0.000 0.488 30 T N -0.507 114.070 114.554 0.038 0.000 2.881 30 T HA 0.418 4.797 4.350 0.048 0.000 0.290 30 T C -0.503 174.193 174.700 -0.007 0.000 1.000 30 T CA -0.547 61.577 62.100 0.040 0.000 0.978 30 T CB 2.222 71.109 68.868 0.032 0.000 0.997 30 T HN -0.230 nan 8.240 nan 0.000 0.443 31 V N 3.304 123.220 119.914 0.003 0.000 2.409 31 V HA 0.485 4.633 4.120 0.048 0.000 0.291 31 V C 0.135 176.152 176.094 -0.127 0.000 1.020 31 V CA -0.702 61.513 62.300 -0.142 0.000 0.848 31 V CB 1.682 33.427 31.823 -0.129 0.000 0.990 31 V HN 0.970 nan 8.190 nan 0.000 0.430 32 T N 5.242 119.651 114.554 -0.242 0.000 2.749 32 T HA 0.611 4.989 4.350 0.048 0.000 0.287 32 T C -0.729 173.823 174.700 -0.248 0.000 0.970 32 T CA -0.084 61.941 62.100 -0.124 0.000 0.980 32 T CB 0.373 69.197 68.868 -0.074 0.000 0.924 32 T HN 0.416 nan 8.240 nan 0.000 0.456 33 Y N 1.484 121.764 120.300 -0.034 0.000 2.453 33 Y HA 0.638 5.213 4.550 0.041 0.000 0.326 33 Y C 0.929 176.810 175.900 -0.031 0.000 1.186 33 Y CA -0.770 57.310 58.100 -0.034 0.000 1.200 33 Y CB 1.564 40.004 38.460 -0.034 0.000 1.247 33 Y HN 0.705 nan 8.280 nan 0.000 0.482 34 S N -0.137 115.637 115.700 0.123 0.000 2.570 34 S HA 0.889 5.388 4.470 0.048 0.000 0.270 34 S C -0.490 174.139 174.600 0.048 0.000 1.149 34 S CA -0.293 57.941 58.200 0.057 0.000 0.837 34 S CB 1.705 64.918 63.200 0.022 0.000 1.124 34 S HN 1.731 nan 8.310 nan 0.000 0.465 35 G N 1.521 110.335 108.800 0.024 0.000 2.462 35 G HA2 -0.019 3.969 3.960 0.048 0.000 0.685 35 G HA3 -0.019 3.969 3.960 0.048 0.000 0.685 35 G C -0.131 174.767 174.900 -0.003 0.000 1.295 35 G CA -0.161 44.948 45.100 0.016 0.000 0.941 35 G HN 0.763 nan 8.290 nan 0.000 0.554 36 K N -0.742 119.654 120.400 -0.006 0.000 2.076 36 K HA 0.106 4.455 4.320 0.048 0.000 0.204 36 K C 0.809 177.378 176.600 -0.051 0.000 1.051 36 K CA 1.627 57.901 56.287 -0.022 0.000 0.949 36 K CB 0.016 32.511 32.500 -0.009 0.000 0.726 36 K HN 0.456 nan 8.250 nan 0.000 0.443 37 T N 2.052 116.576 114.554 -0.049 0.000 2.815 37 T HA 0.315 4.693 4.350 0.048 0.000 0.289 37 T C -0.529 174.094 174.700 -0.128 0.000 1.000 37 T CA -0.760 61.267 62.100 -0.121 0.000 0.958 37 T CB 1.693 70.502 68.868 -0.097 0.000 0.944 37 T HN 0.000 nan 8.240 nan 0.000 0.442 38 V N 1.428 121.216 119.914 -0.209 0.000 2.732 38 V HA 0.730 4.878 4.120 0.048 0.000 0.310 38 V C -1.050 174.840 176.094 -0.340 0.000 1.053 38 V CA -0.888 61.340 62.300 -0.121 0.000 0.957 38 V CB 1.341 33.132 31.823 -0.052 0.000 1.018 38 V HN 0.894 nan 8.190 nan 0.000 0.452 39 H N 1.566 120.639 119.070 0.005 0.000 2.646 39 H HA 0.706 5.290 4.556 0.046 0.000 0.328 39 H C -0.648 174.688 175.328 0.012 0.000 0.998 39 H CA -0.424 55.602 56.048 -0.036 0.000 1.225 39 H CB 1.783 31.539 29.762 -0.010 0.000 1.457 39 H HN 0.677 nan 8.280 nan 0.000 0.505 40 V N 4.940 124.809 119.914 -0.076 0.000 2.370 40 V HA 0.275 4.423 4.120 0.048 0.000 0.279 40 V C -0.348 175.678 176.094 -0.113 0.000 1.029 40 V CA -0.676 61.562 62.300 -0.103 0.000 0.870 40 V CB 1.560 33.178 31.823 -0.343 0.000 0.984 40 V HN 0.504 nan 8.190 nan 0.000 0.451 41 V N 4.843 124.733 119.914 -0.041 0.000 2.349 41 V HA 0.748 4.897 4.120 0.048 0.000 0.284 41 V C 0.313 176.341 176.094 -0.110 0.000 1.014 41 V CA -0.463 61.780 62.300 -0.096 0.000 0.826 41 V CB 1.374 33.158 31.823 -0.066 0.000 1.009 41 V HN 0.946 nan 8.190 nan 0.000 0.431 42 A N 4.069 126.780 122.820 -0.182 0.000 2.325 42 A HA 1.008 5.357 4.320 0.048 0.000 0.333 42 A C -0.053 177.553 177.584 0.037 0.000 1.155 42 A CA -0.236 51.734 52.037 -0.111 0.000 0.814 42 A CB 1.614 20.393 19.000 -0.367 0.000 1.206 42 A HN 1.328 nan 8.150 nan 0.000 0.482 43 A N 0.508 123.396 122.820 0.114 0.000 2.475 43 A HA 0.789 5.138 4.320 0.048 0.000 0.301 43 A C -0.155 177.558 177.584 0.216 0.000 1.059 43 A CA -0.012 52.051 52.037 0.044 0.000 0.710 43 A CB 1.315 20.264 19.000 -0.085 0.000 1.288 43 A HN 2.229 nan 8.150 nan 0.000 0.408 44 A N 1.201 124.108 122.820 0.145 0.000 2.269 44 A HA 0.554 4.902 4.320 0.048 0.000 0.302 44 A C 0.333 177.881 177.584 -0.060 0.000 1.266 44 A CA 0.052 52.124 52.037 0.058 0.000 0.894 44 A CB -0.749 18.307 19.000 0.094 0.000 1.147 44 A HN 2.111 nan 8.150 nan 0.000 0.537 45 V N 3.217 123.054 119.914 -0.127 0.000 5.702 45 V HA -0.219 3.930 4.120 0.048 0.000 0.268 45 V C 0.354 176.488 176.094 0.066 0.000 0.689 45 V CA 0.597 62.883 62.300 -0.023 0.000 0.965 45 V CB -2.112 29.739 31.823 0.047 0.000 1.107 45 V HN 0.736 nan 8.190 nan 0.000 0.434 46 L N 5.107 126.361 121.223 0.051 0.000 2.439 46 L HA 0.344 4.713 4.340 0.048 0.000 0.269 46 L C -1.515 175.514 176.870 0.265 0.000 1.179 46 L CA -1.551 53.360 54.840 0.118 0.000 0.828 46 L CB 0.767 42.889 42.059 0.105 0.000 1.106 46 L HN 0.306 nan 8.230 nan 0.000 0.467 47 P HA -0.030 nan 4.420 nan 0.000 0.260 47 P C 0.649 178.016 177.300 0.112 0.000 1.172 47 P CA 1.094 64.273 63.100 0.130 0.000 0.760 47 P CB 0.557 32.306 31.700 0.080 0.000 0.773 48 G N 1.621 110.458 108.800 0.062 0.000 2.234 48 G HA2 -0.251 3.738 3.960 0.048 0.000 0.235 48 G HA3 -0.251 3.738 3.960 0.048 0.000 0.235 48 G C 0.048 174.874 174.900 -0.123 0.000 0.997 48 G CA -0.545 44.518 45.100 -0.060 0.000 0.623 48 G HN 0.408 nan 8.290 nan 0.000 0.514 49 F N 1.982 121.946 119.950 0.024 0.000 2.380 49 F HA 0.596 5.149 4.527 0.042 0.000 0.321 49 F C -1.551 174.265 175.800 0.027 0.000 1.103 49 F CA -2.046 55.966 58.000 0.020 0.000 1.067 49 F CB 0.745 39.753 39.000 0.014 0.000 1.265 49 F HN -0.155 nan 8.300 nan 0.000 0.517 50 P HA 0.021 nan 4.420 nan 0.000 0.268 50 P C -1.091 176.266 177.300 0.096 0.000 1.205 50 P CA -0.031 63.147 63.100 0.130 0.000 0.771 50 P CB 0.286 32.037 31.700 0.086 0.000 0.858 51 F N 5.047 124.968 119.950 -0.048 0.000 2.408 51 F HA 0.544 5.102 4.527 0.051 0.000 0.344 51 F C -2.128 173.572 175.800 -0.165 0.000 1.112 51 F CA -2.171 55.747 58.000 -0.138 0.000 1.096 51 F CB 0.921 39.833 39.000 -0.146 0.000 1.129 51 F HN 0.232 nan 8.300 nan 0.000 0.486 52 P HA 0.533 nan 4.420 nan 0.000 0.299 52 P C -1.874 175.029 177.300 -0.662 0.000 1.323 52 P CA -0.497 61.807 63.100 -1.326 0.000 0.896 52 P CB 2.006 32.633 31.700 -1.790 0.000 1.081 53 S N 0.629 115.976 115.700 -0.589 0.000 2.611 53 S HA 0.692 5.191 4.470 0.048 0.000 0.268 53 S C -1.365 173.008 174.600 -0.379 0.000 1.156 53 S CA -0.749 57.220 58.200 -0.384 0.000 0.817 53 S CB 0.673 63.774 63.200 -0.164 0.000 1.122 53 S HN 0.145 nan 8.310 nan 0.000 0.466 54 F N 0.800 120.743 119.950 -0.012 0.000 2.458 54 F HA 0.747 5.298 4.527 0.042 0.000 0.330 54 F C 0.306 176.096 175.800 -0.016 0.000 1.082 54 F CA -0.431 57.625 58.000 0.094 0.000 0.995 54 F CB 1.871 41.090 39.000 0.365 0.000 1.170 54 F HN 0.615 nan 8.300 nan 0.000 0.478 55 E N 1.234 121.502 120.200 0.114 0.000 2.210 55 E HA 0.677 5.055 4.350 0.048 0.000 0.266 55 E C -1.413 175.172 176.600 -0.025 0.000 0.883 55 E CA -0.501 55.820 56.400 -0.131 0.000 0.761 55 E CB 2.146 31.537 29.700 -0.515 0.000 1.156 55 E HN 0.266 nan 8.360 nan 0.000 0.412 56 V N 4.128 124.047 119.914 0.008 0.000 2.525 56 V HA 0.266 4.415 4.120 0.048 0.000 0.299 56 V C 0.093 176.260 176.094 0.121 0.000 1.034 56 V CA -0.718 61.612 62.300 0.050 0.000 0.863 56 V CB 1.468 33.333 31.823 0.070 0.000 0.999 56 V HN 0.908 nan 8.190 nan 0.000 0.423 57 H N 2.951 122.009 119.070 -0.019 0.000 2.791 57 H HA -0.194 4.394 4.556 0.052 0.000 0.302 57 H C 0.909 176.232 175.328 -0.009 0.000 1.198 57 H CA 1.264 57.300 56.048 -0.019 0.000 1.145 57 H CB -0.617 29.127 29.762 -0.029 0.000 1.385 57 H HN 1.126 nan 8.280 nan 0.000 0.409 58 D N -1.101 119.300 120.400 0.000 0.000 3.041 58 D HA -0.153 4.516 4.640 0.048 0.000 0.220 58 D C -0.498 175.866 176.300 0.107 0.000 1.157 58 D CA 1.493 55.518 54.000 0.040 0.000 0.876 58 D CB -0.026 40.836 40.800 0.103 0.000 1.107 58 D HN 0.372 nan 8.370 nan 0.000 0.422 59 K N 0.392 120.816 120.400 0.040 0.000 2.328 59 K HA 0.400 4.748 4.320 0.048 0.000 0.246 59 K C -0.031 176.570 176.600 0.001 0.000 0.955 59 K CA -0.772 55.570 56.287 0.092 0.000 0.817 59 K CB 1.705 34.270 32.500 0.107 0.000 1.208 59 K HN 0.017 nan 8.250 nan 0.000 0.432 60 K N 2.462 122.905 120.400 0.073 0.000 2.276 60 K HA 0.076 4.424 4.320 0.048 0.000 0.285 60 K C -0.511 176.139 176.600 0.083 0.000 1.062 60 K CA -0.067 56.247 56.287 0.044 0.000 0.918 60 K CB 0.232 32.814 32.500 0.136 0.000 1.055 60 K HN 0.458 nan 8.250 nan 0.000 0.477 61 N N 2.856 121.639 118.700 0.138 0.000 2.699 61 N HA -0.143 4.626 4.740 0.048 0.000 0.256 61 N C -2.511 173.106 175.510 0.178 0.000 0.993 61 N CA 0.640 53.804 53.050 0.191 0.000 0.759 61 N CB -1.067 37.409 38.487 -0.017 0.000 0.906 61 N HN 0.583 nan 8.380 nan 0.000 0.541 62 P HA 0.130 nan 4.420 nan 0.000 0.276 62 P C -0.081 177.370 177.300 0.252 0.000 1.252 62 P CA -0.096 63.117 63.100 0.189 0.000 0.802 62 P CB 0.724 32.518 31.700 0.156 0.000 1.035 63 T N 2.049 116.711 114.554 0.180 0.000 2.794 63 T HA 0.305 4.683 4.350 0.048 0.000 0.296 63 T C 0.247 175.072 174.700 0.208 0.000 0.949 63 T CA -0.159 62.053 62.100 0.187 0.000 1.101 63 T CB -0.272 68.670 68.868 0.123 0.000 0.905 63 T HN 0.159 nan 8.240 nan 0.000 0.516 64 L N 3.799 125.175 121.223 0.256 0.000 2.275 64 L HA 0.439 4.808 4.340 0.048 0.000 0.288 64 L C -0.204 176.795 176.870 0.215 0.000 1.046 64 L CA -0.852 54.150 54.840 0.269 0.000 0.805 64 L CB 0.828 43.028 42.059 0.235 0.000 1.193 64 L HN 0.491 nan 8.230 nan 0.000 0.426 65 D N 4.284 124.821 120.400 0.230 0.000 2.427 65 D HA 0.450 5.118 4.640 0.048 0.000 0.226 65 D C -0.226 176.184 176.300 0.183 0.000 1.076 65 D CA -0.104 53.992 54.000 0.160 0.000 0.849 65 D CB 1.507 42.371 40.800 0.107 0.000 1.052 65 D HN 0.151 nan 8.370 nan 0.000 0.515 66 I N 3.823 124.450 120.570 0.095 0.000 2.412 66 I HA 0.321 4.520 4.170 0.048 0.000 0.296 66 I C -2.225 173.887 176.117 -0.008 0.000 0.987 66 I CA -2.462 58.850 61.300 0.020 0.000 1.180 66 I CB 1.695 39.638 38.000 -0.095 0.000 1.340 66 I HN 0.020 nan 8.210 nan 0.000 0.455 67 P HA 0.194 nan 4.420 nan 0.000 0.280 67 P C -0.490 176.770 177.300 -0.067 0.000 1.244 67 P CA -0.343 62.742 63.100 -0.025 0.000 0.784 67 P CB 1.047 32.740 31.700 -0.012 0.000 0.913 68 A N 2.787 125.575 122.820 -0.053 0.000 2.511 68 A HA 0.427 4.776 4.320 0.048 0.000 0.242 68 A C 1.511 179.052 177.584 -0.071 0.000 1.069 68 A CA 0.874 52.869 52.037 -0.070 0.000 0.763 68 A CB -1.280 17.698 19.000 -0.037 0.000 1.001 68 A HN 0.876 nan 8.150 nan 0.000 0.498 69 G N 0.673 109.417 108.800 -0.093 0.000 2.234 69 G HA2 0.149 4.138 3.960 0.048 0.000 0.235 69 G HA3 0.149 4.138 3.960 0.048 0.000 0.235 69 G C 0.626 175.484 174.900 -0.069 0.000 0.997 69 G CA 0.392 45.453 45.100 -0.065 0.000 0.623 69 G HN 2.193 nan 8.290 nan 0.000 0.514 70 A N 0.457 123.208 122.820 -0.115 0.000 2.371 70 A HA 0.659 5.008 4.320 0.048 0.000 0.257 70 A C 0.658 178.112 177.584 -0.217 0.000 1.089 70 A CA 1.075 53.032 52.037 -0.134 0.000 0.794 70 A CB 0.372 19.290 19.000 -0.137 0.000 1.029 70 A HN 0.726 nan 8.150 nan 0.000 0.488 71 T N 1.916 116.335 114.554 -0.225 0.000 2.794 71 T HA 0.410 4.789 4.350 0.048 0.000 0.296 71 T C -0.136 174.331 174.700 -0.389 0.000 0.949 71 T CA -0.064 61.787 62.100 -0.416 0.000 1.101 71 T CB 0.498 69.186 68.868 -0.301 0.000 0.905 71 T HN 0.388 nan 8.240 nan 0.000 0.516 72 V N 4.799 124.461 119.914 -0.419 0.000 2.311 72 V HA 0.249 4.398 4.120 0.048 0.000 0.275 72 V C -0.180 175.731 176.094 -0.306 0.000 1.022 72 V CA -0.940 61.168 62.300 -0.319 0.000 0.830 72 V CB 1.058 32.776 31.823 -0.175 0.000 1.012 72 V HN 0.780 nan 8.190 nan 0.000 0.452 73 D N 4.086 124.241 120.400 -0.407 0.000 2.313 73 D HA 0.405 5.074 4.640 0.048 0.000 0.239 73 D C -0.281 175.786 176.300 -0.387 0.000 1.142 73 D CA 0.063 53.834 54.000 -0.381 0.000 0.847 73 D CB 2.014 42.548 40.800 -0.442 0.000 1.082 73 D HN 0.266 nan 8.370 nan 0.000 0.480 74 V N 2.651 122.235 119.914 -0.550 0.000 2.435 74 V HA 0.420 4.569 4.120 0.048 0.000 0.290 74 V C 0.405 176.158 176.094 -0.569 0.000 1.030 74 V CA -0.487 61.391 62.300 -0.705 0.000 0.881 74 V CB 1.985 33.034 31.823 -1.291 0.000 0.983 74 V HN 0.453 nan 8.190 nan 0.000 0.445 75 T N 5.657 120.010 114.554 -0.335 0.000 2.792 75 T HA 0.566 4.945 4.350 0.048 0.000 0.280 75 T C -0.958 173.685 174.700 -0.094 0.000 0.990 75 T CA -0.180 61.843 62.100 -0.128 0.000 0.960 75 T CB 0.968 69.812 68.868 -0.041 0.000 0.939 75 T HN 0.453 nan 8.240 nan 0.000 0.439 76 F N 4.436 124.318 119.950 -0.113 0.000 2.482 76 F HA 0.756 5.310 4.527 0.045 0.000 0.331 76 F C -1.416 174.519 175.800 0.226 0.000 1.115 76 F CA -1.619 56.343 58.000 -0.062 0.000 0.955 76 F CB 0.739 39.718 39.000 -0.034 0.000 1.136 76 F HN 0.437 nan 8.300 nan 0.000 0.452 77 I N 5.537 125.793 120.570 -0.522 0.000 2.465 77 I HA 0.280 4.478 4.170 0.048 0.000 0.291 77 I C -0.707 175.075 176.117 -0.558 0.000 1.014 77 I CA -0.713 60.393 61.300 -0.323 0.000 1.093 77 I CB 1.982 39.888 38.000 -0.157 0.000 1.267 77 I HN 0.620 nan 8.210 nan 0.000 0.431 78 N N 4.216 122.755 118.700 -0.269 0.000 2.485 78 N HA 0.170 4.938 4.740 0.048 0.000 0.243 78 N C 0.363 175.964 175.510 0.153 0.000 0.987 78 N CA -0.222 52.792 53.050 -0.060 0.000 0.940 78 N CB 0.956 39.494 38.487 0.084 0.000 1.122 78 N HN 0.787 nan 8.380 nan 0.000 0.509 79 T N -0.376 114.228 114.554 0.083 0.000 3.105 79 T HA 0.091 4.470 4.350 0.048 0.000 0.253 79 T C 0.354 175.215 174.700 0.269 0.000 1.047 79 T CA -0.352 61.777 62.100 0.048 0.000 0.944 79 T CB -0.279 68.414 68.868 -0.292 0.000 1.016 79 T HN 0.313 nan 8.240 nan 0.000 0.544 80 N N 2.360 121.265 118.700 0.342 0.000 2.462 80 N HA 0.201 4.969 4.740 0.048 0.000 0.242 80 N C -0.391 175.371 175.510 0.420 0.000 1.010 80 N CA -0.387 52.913 53.050 0.416 0.000 0.939 80 N CB 0.539 39.373 38.487 0.578 0.000 1.127 80 N HN 0.018 nan 8.380 nan 0.000 0.509 81 K N 2.275 122.874 120.400 0.332 0.000 2.484 81 K HA 0.124 4.472 4.320 0.048 0.000 0.280 81 K C 0.976 177.674 176.600 0.163 0.000 1.013 81 K CA 1.111 57.520 56.287 0.204 0.000 1.029 81 K CB 0.257 32.845 32.500 0.147 0.000 0.902 81 K HN 0.875 nan 8.250 nan 0.000 0.481 82 G N 3.013 111.797 108.800 -0.027 0.000 2.217 82 G HA2 -0.260 3.728 3.960 0.048 0.000 0.246 82 G HA3 -0.260 3.728 3.960 0.048 0.000 0.246 82 G C -0.221 174.265 174.900 -0.689 0.000 0.990 82 G CA -0.164 44.725 45.100 -0.351 0.000 0.627 82 G HN 0.469 nan 8.290 nan 0.000 0.522 83 F N 0.130 120.071 119.950 -0.016 0.000 2.565 83 F HA 0.653 5.211 4.527 0.051 0.000 0.313 83 F C 0.687 176.380 175.800 -0.178 0.000 1.091 83 F CA -0.456 57.463 58.000 -0.136 0.000 0.915 83 F CB 2.290 41.150 39.000 -0.234 0.000 1.208 83 F HN 0.184 nan 8.300 nan 0.000 0.453 84 G N 2.026 110.816 108.800 -0.017 0.000 3.963 84 G HA2 0.210 4.199 3.960 0.048 0.000 0.315 84 G HA3 0.210 4.199 3.960 0.048 0.000 0.315 84 G C -0.235 174.804 174.900 0.233 0.000 1.254 84 G CA -0.370 44.761 45.100 0.052 0.000 1.395 84 G HN 0.590 nan 8.290 nan 0.000 0.538 85 H N 0.718 120.052 119.070 0.441 0.000 2.801 85 H HA 0.227 4.814 4.556 0.051 0.000 0.377 85 H C 0.736 176.448 175.328 0.639 0.000 1.304 85 H CA 0.925 57.294 56.048 0.535 0.000 1.451 85 H CB 1.246 31.319 29.762 0.519 0.000 1.474 85 H HN 0.513 nan 8.280 nan 0.000 0.620 86 S N 0.331 116.420 115.700 0.648 0.000 2.634 86 S HA 0.538 5.036 4.470 0.048 0.000 0.296 86 S C -1.018 173.663 174.600 0.135 0.000 1.104 86 S CA -0.953 57.457 58.200 0.349 0.000 0.920 86 S CB 2.022 65.242 63.200 0.034 0.000 1.111 86 S HN 0.478 nan 8.310 nan 0.000 0.493 87 F N 1.508 121.216 119.950 -0.404 0.000 2.500 87 F HA 0.526 5.077 4.527 0.041 0.000 0.349 87 F C -1.355 174.241 175.800 -0.340 0.000 1.127 87 F CA -0.450 57.216 58.000 -0.556 0.000 0.998 87 F CB 0.999 39.323 39.000 -1.127 0.000 1.237 87 F HN 0.643 nan 8.300 nan 0.000 0.439 88 D N 7.193 127.293 120.400 -0.501 0.000 2.780 88 D HA 0.409 5.078 4.640 0.048 0.000 0.242 88 D C -0.494 175.535 176.300 -0.452 0.000 1.135 88 D CA -0.207 53.545 54.000 -0.413 0.000 0.859 88 D CB 2.993 43.618 40.800 -0.292 0.000 1.530 88 D HN 0.370 nan 8.370 nan 0.000 0.493 89 I N 1.087 121.406 120.570 -0.418 0.000 2.353 89 I HA 0.297 4.496 4.170 0.048 0.000 0.293 89 I C 0.658 176.687 176.117 -0.147 0.000 0.992 89 I CA -0.084 61.007 61.300 -0.348 0.000 1.268 89 I CB 1.826 39.435 38.000 -0.650 0.000 1.387 89 I HN 0.123 nan 8.210 nan 0.000 0.478 90 T N 3.527 118.096 114.554 0.026 0.000 2.841 90 T HA 0.279 4.657 4.350 0.048 0.000 0.296 90 T C -0.004 174.847 174.700 0.251 0.000 1.166 90 T CA -0.428 61.742 62.100 0.115 0.000 1.007 90 T CB 1.956 70.860 68.868 0.060 0.000 1.253 90 T HN 0.659 nan 8.240 nan 0.000 0.511 91 Q N 0.438 120.350 119.800 0.187 0.000 2.282 91 Q HA 0.193 4.562 4.340 0.048 0.000 0.206 91 Q C 0.038 176.136 176.000 0.162 0.000 0.878 91 Q CA -0.167 55.707 55.803 0.119 0.000 0.944 91 Q CB 0.467 29.190 28.738 -0.026 0.000 1.100 91 Q HN 0.256 nan 8.270 nan 0.000 0.509 92 K N 1.647 122.149 120.400 0.169 0.000 2.326 92 K HA 0.118 4.467 4.320 0.048 0.000 0.275 92 K C 0.187 176.826 176.600 0.065 0.000 1.018 92 K CA 0.261 56.613 56.287 0.109 0.000 0.962 92 K CB 1.091 33.672 32.500 0.135 0.000 0.953 92 K HN -0.064 nan 8.250 nan 0.000 0.475 93 T N 2.596 117.008 114.554 -0.237 0.000 2.945 93 T HA 0.473 4.851 4.350 0.048 0.000 0.286 93 T C -2.388 171.556 174.700 -1.260 0.000 1.025 93 T CA -2.088 59.589 62.100 -0.705 0.000 1.039 93 T CB 1.203 69.850 68.868 -0.367 0.000 1.068 93 T HN 0.293 nan 8.240 nan 0.000 0.497 94 P HA 0.358 nan 4.420 nan 0.000 0.276 94 P C -2.560 174.239 177.300 -0.835 0.000 1.261 94 P CA -1.360 60.713 63.100 -1.712 0.000 0.800 94 P CB -0.544 30.320 31.700 -1.393 0.000 1.066 95 P HA 0.244 nan 4.420 nan 0.000 0.275 95 P C -0.854 176.048 177.300 -0.663 0.000 1.227 95 P CA 0.069 62.827 63.100 -0.570 0.000 0.781 95 P CB 0.259 31.807 31.700 -0.253 0.000 0.906 96 F N 0.992 120.758 119.950 -0.306 0.000 2.385 96 F HA 0.469 5.020 4.527 0.041 0.000 0.336 96 F C 1.313 177.043 175.800 -0.116 0.000 1.100 96 F CA -0.445 57.420 58.000 -0.226 0.000 1.116 96 F CB 0.683 39.528 39.000 -0.258 0.000 1.166 96 F HN 0.361 nan 8.300 nan 0.000 0.511 97 A N 2.244 125.118 122.820 0.089 0.000 2.327 97 A HA 0.372 4.721 4.320 0.048 0.000 0.255 97 A C 1.193 178.821 177.584 0.073 0.000 1.099 97 A CA -0.504 51.564 52.037 0.051 0.000 0.801 97 A CB 0.160 19.178 19.000 0.031 0.000 1.062 97 A HN 0.702 nan 8.150 nan 0.000 0.496 98 V N 0.200 120.147 119.914 0.054 0.000 2.332 98 V HA -0.179 3.970 4.120 0.048 0.000 0.248 98 V C 1.114 177.237 176.094 0.047 0.000 1.055 98 V CA 1.464 63.797 62.300 0.055 0.000 1.038 98 V CB -0.565 31.285 31.823 0.044 0.000 0.651 98 V HN 0.687 nan 8.190 nan 0.000 0.450 99 M N 1.908 121.534 119.600 0.042 0.000 2.480 99 M HA 0.335 4.843 4.480 0.048 0.000 0.320 99 M C -2.608 173.718 176.300 0.043 0.000 1.141 99 M CA -1.722 53.602 55.300 0.039 0.000 1.102 99 M CB 0.785 33.404 32.600 0.032 0.000 1.249 99 M HN 0.135 nan 8.290 nan 0.000 0.446 100 P HA 0.148 nan 4.420 nan 0.000 0.271 100 P C -0.381 176.950 177.300 0.052 0.000 1.216 100 P CA -0.179 62.967 63.100 0.076 0.000 0.771 100 P CB 1.180 32.932 31.700 0.087 0.000 0.864 101 V N 5.666 125.616 119.914 0.060 0.000 2.353 101 V HA 0.111 4.260 4.120 0.048 0.000 0.264 101 V C 1.426 177.552 176.094 0.052 0.000 1.049 101 V CA 0.041 62.363 62.300 0.037 0.000 0.896 101 V CB 0.143 31.979 31.823 0.021 0.000 1.025 101 V HN 0.537 nan 8.190 nan 0.000 0.475 102 I N -0.436 120.150 120.570 0.026 0.000 4.225 102 I HA 0.432 4.631 4.170 0.048 0.000 0.327 102 I C 0.093 176.216 176.117 0.009 0.000 1.422 102 I CA -0.308 61.008 61.300 0.028 0.000 1.150 102 I CB 0.502 38.484 38.000 -0.030 0.000 1.192 102 I HN 0.344 nan 8.210 nan 0.000 0.440 103 D N 6.153 126.555 120.400 0.004 0.000 2.382 103 D HA 0.226 4.894 4.640 0.048 0.000 0.245 103 D C -2.158 174.150 176.300 0.014 0.000 1.120 103 D CA -0.684 53.316 54.000 -0.000 0.000 0.890 103 D CB 1.119 41.918 40.800 -0.003 0.000 1.201 103 D HN 0.208 nan 8.370 nan 0.000 0.433 104 P HA 0.315 nan 4.420 nan 0.000 0.286 104 P C -0.317 176.987 177.300 0.006 0.000 1.261 104 P CA -0.457 62.649 63.100 0.010 0.000 0.821 104 P CB 1.326 33.038 31.700 0.021 0.000 1.013 105 I N 3.004 123.556 120.570 -0.030 0.000 2.337 105 I HA -0.001 4.197 4.170 0.048 0.000 0.291 105 I C 1.935 178.013 176.117 -0.064 0.000 1.046 105 I CA -0.436 60.822 61.300 -0.070 0.000 1.324 105 I CB 1.413 39.337 38.000 -0.126 0.000 1.409 105 I HN 0.189 nan 8.210 nan 0.000 0.494 106 V N 3.822 123.712 119.914 -0.040 0.000 2.667 106 V HA 0.263 4.412 4.120 0.048 0.000 0.252 106 V C 0.807 176.841 176.094 -0.100 0.000 1.065 106 V CA 1.019 63.325 62.300 0.009 0.000 1.083 106 V CB -0.632 31.302 31.823 0.186 0.000 0.692 106 V HN 0.776 nan 8.190 nan 0.000 0.468 107 A N -1.854 120.783 122.820 -0.304 0.000 2.594 107 A HA 0.834 5.182 4.320 0.048 0.000 0.296 107 A C -0.307 176.907 177.584 -0.616 0.000 1.056 107 A CA 0.070 51.847 52.037 -0.434 0.000 0.693 107 A CB 0.883 19.571 19.000 -0.521 0.000 1.278 107 A HN 1.648 nan 8.150 nan 0.000 0.408 108 G N -0.614 107.641 108.800 -0.910 0.000 2.321 108 G HA2 0.614 4.603 3.960 0.048 0.000 0.296 108 G HA3 0.614 4.603 3.960 0.048 0.000 0.296 108 G C -1.003 173.402 174.900 -0.825 0.000 1.287 108 G CA 0.307 44.879 45.100 -0.879 0.000 0.846 108 G HN 1.084 nan 8.290 nan 0.000 0.508 109 T N -0.611 113.679 114.554 -0.440 0.000 2.912 109 T HA 0.703 5.082 4.350 0.048 0.000 0.288 109 T C 0.865 175.527 174.700 -0.062 0.000 1.030 109 T CA 0.481 62.468 62.100 -0.188 0.000 1.020 109 T CB 1.454 70.369 68.868 0.079 0.000 1.056 109 T HN 1.119 nan 8.240 nan 0.000 0.480 110 G N 0.599 109.456 108.800 0.095 0.000 2.508 110 G HA2 0.517 4.505 3.960 0.048 0.000 0.278 110 G HA3 0.517 4.505 3.960 0.048 0.000 0.278 110 G C -0.731 174.282 174.900 0.189 0.000 1.389 110 G CA -0.540 44.589 45.100 0.049 0.000 1.050 110 G HN 0.526 nan 8.290 nan 0.000 0.522 111 F N 0.826 120.930 119.950 0.258 0.000 2.495 111 F HA 0.303 4.858 4.527 0.047 0.000 0.365 111 F C 1.489 177.321 175.800 0.053 0.000 1.090 111 F CA -0.550 57.562 58.000 0.186 0.000 1.235 111 F CB 0.872 39.922 39.000 0.083 0.000 1.119 111 F HN 0.363 nan 8.300 nan 0.000 0.562 112 S N 4.617 120.367 115.700 0.082 0.000 2.603 112 S HA 0.502 5.001 4.470 0.048 0.000 0.268 112 S C -2.593 171.685 174.600 -0.537 0.000 1.317 112 S CA -1.354 56.356 58.200 -0.816 0.000 1.012 112 S CB 0.726 63.588 63.200 -0.564 0.000 0.926 112 S HN 0.372 nan 8.310 nan 0.000 0.539 113 P HA 0.222 nan 4.420 nan 0.000 0.274 113 P C 0.133 177.323 177.300 -0.184 0.000 1.231 113 P CA -0.558 62.337 63.100 -0.341 0.000 0.790 113 P CB 0.623 32.138 31.700 -0.308 0.000 0.951 114 V N -0.299 119.545 119.914 -0.116 0.000 2.775 114 V HA 0.326 4.475 4.120 0.048 0.000 0.299 114 V C -2.404 173.651 176.094 -0.065 0.000 1.062 114 V CA -2.141 60.122 62.300 -0.062 0.000 1.063 114 V CB -0.694 31.075 31.823 -0.090 0.000 0.994 114 V HN 0.382 nan 8.190 nan 0.000 0.483 115 P HA 0.294 nan 4.420 nan 0.000 0.266 115 P C -0.752 176.427 177.300 -0.201 0.000 1.195 115 P CA 0.169 63.167 63.100 -0.170 0.000 0.768 115 P CB 0.322 31.932 31.700 -0.149 0.000 0.838 116 K N 1.710 121.959 120.400 -0.251 0.000 2.578 116 K HA 0.224 4.573 4.320 0.048 0.000 0.269 116 K C -1.113 175.386 176.600 -0.167 0.000 0.941 116 K CA -0.540 55.642 56.287 -0.174 0.000 0.847 116 K CB 1.144 33.575 32.500 -0.115 0.000 1.397 116 K HN 0.280 nan 8.250 nan 0.000 0.422 117 D N 2.062 122.388 120.400 -0.124 0.000 2.811 117 D HA -0.177 4.492 4.640 0.048 0.000 0.231 117 D C 0.559 176.795 176.300 -0.107 0.000 1.157 117 D CA 2.141 56.085 54.000 -0.092 0.000 0.716 117 D CB -1.335 39.427 40.800 -0.064 0.000 1.077 117 D HN 1.099 nan 8.370 nan 0.000 0.428 118 G N -0.830 107.874 108.800 -0.160 0.000 2.153 118 G HA2 -0.367 3.622 3.960 0.048 0.000 0.252 118 G HA3 -0.367 3.622 3.960 0.048 0.000 0.252 118 G C 0.276 175.043 174.900 -0.222 0.000 0.994 118 G CA 0.966 45.969 45.100 -0.162 0.000 0.698 118 G HN 0.544 nan 8.290 nan 0.000 0.521 119 K N -1.431 118.759 120.400 -0.349 0.000 2.395 119 K HA 0.822 5.171 4.320 0.048 0.000 0.245 119 K C -0.992 175.266 176.600 -0.570 0.000 1.017 119 K CA -0.951 55.170 56.287 -0.276 0.000 0.852 119 K CB 1.472 33.933 32.500 -0.064 0.000 1.311 119 K HN 0.032 nan 8.250 nan 0.000 0.452 120 F N -0.248 119.748 119.950 0.077 0.000 2.556 120 F HA 0.407 4.964 4.527 0.050 0.000 0.314 120 F C 0.601 176.493 175.800 0.153 0.000 1.106 120 F CA -0.907 57.142 58.000 0.082 0.000 0.911 120 F CB 2.042 41.080 39.000 0.064 0.000 1.190 120 F HN 0.547 nan 8.300 nan 0.000 0.448 121 G N 1.541 110.498 108.800 0.261 0.000 2.415 121 G HA2 0.444 4.433 3.960 0.048 0.000 0.269 121 G HA3 0.444 4.433 3.960 0.048 0.000 0.269 121 G C -1.699 173.472 174.900 0.452 0.000 1.209 121 G CA -0.197 45.061 45.100 0.264 0.000 0.835 121 G HN 0.694 nan 8.290 nan 0.000 0.534 122 Y N -1.034 119.526 120.300 0.433 0.000 2.625 122 Y HA 0.831 5.409 4.550 0.047 0.000 0.338 122 Y C -0.505 175.606 175.900 0.353 0.000 1.123 122 Y CA -1.359 56.968 58.100 0.380 0.000 1.046 122 Y CB 1.643 40.191 38.460 0.146 0.000 1.299 122 Y HN 0.683 nan 8.280 nan 0.000 0.464 123 T N 1.153 115.807 114.554 0.166 0.000 2.843 123 T HA 0.552 4.931 4.350 0.048 0.000 0.302 123 T C -1.957 172.764 174.700 0.034 0.000 1.232 123 T CA -0.893 61.102 62.100 -0.174 0.000 1.009 123 T CB 1.416 69.853 68.868 -0.719 0.000 1.254 123 T HN 0.826 nan 8.240 nan 0.000 0.504 124 N N 1.069 119.760 118.700 -0.015 0.000 2.284 124 N HA 0.781 5.549 4.740 0.048 0.000 0.300 124 N C -1.363 174.183 175.510 0.060 0.000 1.047 124 N CA -0.662 52.387 53.050 -0.000 0.000 0.821 124 N CB 1.547 40.047 38.487 0.020 0.000 1.337 124 N HN 0.570 nan 8.380 nan 0.000 0.482 125 F N -1.661 118.243 119.950 -0.076 0.000 2.631 125 F HA 0.695 5.250 4.527 0.046 0.000 0.308 125 F C -0.387 175.384 175.800 -0.048 0.000 1.097 125 F CA -0.987 56.969 58.000 -0.073 0.000 0.952 125 F CB 1.350 40.294 39.000 -0.094 0.000 1.307 125 F HN 0.221 nan 8.300 nan 0.000 0.450 126 T N 1.317 115.986 114.554 0.192 0.000 2.902 126 T HA 0.578 4.956 4.350 0.048 0.000 0.283 126 T C -2.062 172.797 174.700 0.264 0.000 1.009 126 T CA -0.158 61.989 62.100 0.078 0.000 1.051 126 T CB 0.925 69.802 68.868 0.014 0.000 0.999 126 T HN 0.764 nan 8.240 nan 0.000 0.474 127 W N 3.559 124.773 121.300 -0.143 0.000 3.129 127 W HA 0.525 5.209 4.660 0.040 0.000 0.333 127 W C -1.887 174.470 176.519 -0.270 0.000 1.141 127 W CA -0.986 56.308 57.345 -0.085 0.000 1.224 127 W CB 0.984 30.424 29.460 -0.035 0.000 1.393 127 W HN 0.834 nan 8.180 nan 0.000 0.499 128 H N 5.517 124.423 119.070 -0.274 0.000 2.675 128 H HA 0.344 4.929 4.556 0.049 0.000 0.258 128 H C -1.977 172.975 175.328 -0.627 0.000 1.271 128 H CA -1.302 54.505 56.048 -0.401 0.000 1.462 128 H CB 0.782 30.443 29.762 -0.168 0.000 1.467 128 H HN 0.049 nan 8.280 nan 0.000 0.501 129 P HA 0.138 nan 4.420 nan 0.000 0.276 129 P C -0.218 176.886 177.300 -0.327 0.000 1.244 129 P CA -0.459 62.089 63.100 -0.919 0.000 0.801 129 P CB 1.619 32.297 31.700 -1.705 0.000 1.006 130 T N 0.591 115.107 114.554 -0.064 0.000 2.902 130 T HA 0.513 4.892 4.350 0.048 0.000 0.283 130 T C 0.222 174.985 174.700 0.105 0.000 1.009 130 T CA -0.217 61.901 62.100 0.031 0.000 1.051 130 T CB 1.022 69.944 68.868 0.090 0.000 0.999 130 T HN 0.590 nan 8.240 nan 0.000 0.474 131 A N 1.539 124.391 122.820 0.052 0.000 2.583 131 A HA 0.547 4.896 4.320 0.048 0.000 0.231 131 A C 1.031 178.670 177.584 0.090 0.000 1.065 131 A CA 0.683 52.759 52.037 0.064 0.000 0.760 131 A CB -0.816 18.198 19.000 0.024 0.000 1.001 131 A HN 1.567 nan 8.150 nan 0.000 0.509 132 G N -0.928 107.917 108.800 0.076 0.000 2.347 132 G HA2 0.497 4.485 3.960 0.048 0.000 0.341 132 G HA3 0.497 4.485 3.960 0.048 0.000 0.341 132 G C -0.295 174.579 174.900 -0.044 0.000 1.287 132 G CA 0.246 45.327 45.100 -0.032 0.000 0.984 132 G HN 2.259 nan 8.290 nan 0.000 0.526 133 T N -1.411 113.020 114.554 -0.204 0.000 2.855 133 T HA 0.818 5.196 4.350 0.048 0.000 0.281 133 T C -0.684 173.784 174.700 -0.386 0.000 1.007 133 T CA -0.400 61.602 62.100 -0.163 0.000 1.009 133 T CB 1.465 70.257 68.868 -0.126 0.000 0.983 133 T HN 0.846 nan 8.240 nan 0.000 0.455 134 Y N 0.987 121.221 120.300 -0.109 0.000 2.693 134 Y HA 0.717 5.292 4.550 0.042 0.000 0.331 134 Y C -0.968 174.704 175.900 -0.381 0.000 1.092 134 Y CA -1.374 56.687 58.100 -0.065 0.000 1.131 134 Y CB 1.622 40.157 38.460 0.124 0.000 1.318 134 Y HN 0.682 nan 8.280 nan 0.000 0.510 135 Y N -0.127 120.321 120.300 0.246 0.000 2.433 135 Y HA 0.378 4.954 4.550 0.043 0.000 0.337 135 Y C -1.209 174.672 175.900 -0.032 0.000 1.026 135 Y CA -1.598 56.572 58.100 0.117 0.000 1.037 135 Y CB 1.379 39.949 38.460 0.182 0.000 1.245 135 Y HN 0.442 nan 8.280 nan 0.000 0.443 136 Y N 2.083 122.348 120.300 -0.059 0.000 2.323 136 Y HA 0.797 5.367 4.550 0.034 0.000 0.331 136 Y C -0.583 175.118 175.900 -0.332 0.000 1.092 136 Y CA -1.562 56.227 58.100 -0.519 0.000 1.150 136 Y CB 0.764 38.601 38.460 -1.039 0.000 1.200 136 Y HN 0.371 nan 8.280 nan 0.000 0.472 137 V N 0.503 120.245 119.914 -0.287 0.000 3.159 137 V HA 0.654 4.802 4.120 0.048 0.000 0.308 137 V C -0.913 175.235 176.094 0.090 0.000 1.190 137 V CA -1.384 60.865 62.300 -0.086 0.000 1.037 137 V CB 1.414 32.965 31.823 -0.454 0.000 1.060 137 V HN 1.186 nan 8.190 nan 0.000 0.437 138 C N 1.465 120.889 119.300 0.207 0.000 2.341 138 C HA 0.508 4.997 4.460 0.048 0.000 0.338 138 C C 1.211 176.266 174.990 0.109 0.000 1.257 138 C CA -0.102 59.060 59.018 0.240 0.000 1.883 138 C CB 1.208 29.096 27.740 0.248 0.000 2.334 138 C HN 1.033 nan 8.230 nan 0.000 0.524 139 Q N 2.835 122.718 119.800 0.140 0.000 2.403 139 Q HA 0.210 4.578 4.340 0.048 0.000 0.203 139 Q C 0.113 176.288 176.000 0.292 0.000 0.932 139 Q CA 0.345 56.232 55.803 0.140 0.000 0.945 139 Q CB 0.213 28.947 28.738 -0.007 0.000 1.045 139 Q HN 0.744 nan 8.270 nan 0.000 0.511 140 I N 3.271 123.992 120.570 0.252 0.000 2.598 140 I HA 0.009 4.208 4.170 0.048 0.000 0.284 140 I C -2.078 173.922 176.117 -0.195 0.000 1.140 140 I CA -1.820 59.430 61.300 -0.084 0.000 1.420 140 I CB 0.360 38.082 38.000 -0.464 0.000 1.387 140 I HN -0.173 nan 8.210 nan 0.000 0.553 141 P HA -0.086 nan 4.420 nan 0.000 0.257 141 P C 0.833 178.112 177.300 -0.035 0.000 1.162 141 P CA 1.050 64.122 63.100 -0.046 0.000 0.762 141 P CB 0.356 32.039 31.700 -0.028 0.000 0.753 142 G N 2.223 111.047 108.800 0.040 0.000 2.253 142 G HA2 -0.342 3.647 3.960 0.048 0.000 0.251 142 G HA3 -0.342 3.647 3.960 0.048 0.000 0.251 142 G C 1.110 176.130 174.900 0.199 0.000 0.998 142 G CA 0.388 45.555 45.100 0.112 0.000 0.621 142 G HN 0.646 nan 8.290 nan 0.000 0.524 143 H N 0.348 119.438 119.070 0.034 0.000 2.326 143 H HA 0.183 4.767 4.556 0.048 0.000 0.301 143 H C 3.068 178.397 175.328 0.002 0.000 1.081 143 H CA 1.206 57.236 56.048 -0.029 0.000 1.334 143 H CB 0.060 29.796 29.762 -0.045 0.000 1.385 143 H HN 0.563 nan 8.280 nan 0.000 0.504 144 A N 1.204 124.120 122.820 0.159 0.000 1.930 144 A HA -0.075 4.273 4.320 0.048 0.000 0.217 144 A C 2.531 180.276 177.584 0.268 0.000 1.175 144 A CA 1.205 53.336 52.037 0.156 0.000 0.627 144 A CB -0.718 18.196 19.000 -0.143 0.000 0.815 144 A HN 0.457 nan 8.150 nan 0.000 0.443 145 A N -0.216 122.720 122.820 0.193 0.000 1.972 145 A HA -0.071 4.278 4.320 0.048 0.000 0.219 145 A C 2.161 179.847 177.584 0.170 0.000 1.169 145 A CA 2.162 54.301 52.037 0.170 0.000 0.635 145 A CB -1.109 17.962 19.000 0.117 0.000 0.810 145 A HN 0.799 nan 8.150 nan 0.000 0.446 146 T N -4.726 109.918 114.554 0.151 0.000 3.235 146 T HA 0.451 4.829 4.350 0.048 0.000 0.251 146 T C 1.105 175.858 174.700 0.088 0.000 1.060 146 T CA 0.953 63.115 62.100 0.103 0.000 0.949 146 T CB 0.144 69.049 68.868 0.062 0.000 1.020 146 T HN 1.610 nan 8.240 nan 0.000 0.564 147 G N 1.432 110.353 108.800 0.202 0.000 2.184 147 G HA2 -0.211 3.777 3.960 0.048 0.000 0.206 147 G HA3 -0.211 3.777 3.960 0.048 0.000 0.206 147 G C 0.086 174.956 174.900 -0.051 0.000 0.995 147 G CA -0.082 45.082 45.100 0.106 0.000 0.651 147 G HN 0.580 nan 8.290 nan 0.000 0.511 148 M N 1.383 120.998 119.600 0.026 0.000 3.237 148 M HA 0.582 5.091 4.480 0.048 0.000 0.266 148 M C -0.167 176.248 176.300 0.191 0.000 1.456 148 M CA -0.275 54.964 55.300 -0.102 0.000 1.593 148 M CB -0.727 31.691 32.600 -0.304 0.000 1.129 148 M HN 0.495 nan 8.290 nan 0.000 0.547 149 F N -0.214 119.781 119.950 0.075 0.000 2.719 149 F HA 0.890 5.450 4.527 0.055 0.000 0.309 149 F C -0.850 174.804 175.800 -0.242 0.000 1.138 149 F CA -0.891 57.079 58.000 -0.050 0.000 0.943 149 F CB 0.456 39.413 39.000 -0.071 0.000 1.304 149 F HN 0.147 nan 8.300 nan 0.000 0.445 150 G N 1.049 109.367 108.800 -0.804 0.000 2.694 150 G HA2 0.545 4.534 3.960 0.048 0.000 0.290 150 G HA3 0.545 4.534 3.960 0.048 0.000 0.290 150 G C -2.420 172.275 174.900 -0.341 0.000 1.386 150 G CA -1.201 43.422 45.100 -0.795 0.000 0.872 150 G HN 0.810 nan 8.290 nan 0.000 0.475 151 K N 0.031 120.438 120.400 0.011 0.000 2.123 151 K HA 0.661 5.009 4.320 0.048 0.000 0.259 151 K C -0.955 175.699 176.600 0.090 0.000 0.960 151 K CA -0.635 55.628 56.287 -0.040 0.000 0.872 151 K CB 1.283 33.778 32.500 -0.009 0.000 1.079 151 K HN 0.367 nan 8.250 nan 0.000 0.440 152 I N 3.493 124.079 120.570 0.027 0.000 2.466 152 I HA 0.222 4.420 4.170 0.048 0.000 0.289 152 I C -0.857 175.353 176.117 0.154 0.000 1.026 152 I CA -1.150 60.260 61.300 0.184 0.000 1.078 152 I CB 2.139 40.318 38.000 0.299 0.000 1.249 152 I HN 0.206 nan 8.210 nan 0.000 0.429 153 V N 7.190 127.188 119.914 0.140 0.000 2.334 153 V HA 0.307 4.456 4.120 0.048 0.000 0.281 153 V C -0.039 176.128 176.094 0.122 0.000 1.016 153 V CA -0.655 61.714 62.300 0.115 0.000 0.832 153 V CB 1.820 33.685 31.823 0.069 0.000 0.999 153 V HN 0.397 nan 8.190 nan 0.000 0.439 154 V N 5.837 125.843 119.914 0.153 0.000 2.333 154 V HA 0.592 4.740 4.120 0.048 0.000 0.274 154 V C 0.085 176.212 176.094 0.054 0.000 1.028 154 V CA -0.364 61.981 62.300 0.076 0.000 0.851 154 V CB 1.201 33.060 31.823 0.060 0.000 1.000 154 V HN 0.821 nan 8.190 nan 0.000 0.456 155 K N 0.000 120.415 120.400 0.025 0.000 2.780 155 K HA 0.000 4.349 4.320 0.048 0.000 0.191 155 K CA 0.000 56.298 56.287 0.018 0.000 0.838 155 K CB 0.000 32.514 32.500 0.023 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543