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 2i20_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LALALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFXXXXXSMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.610 174.700 -0.149 0.000 1.109 5 T CA 0.000 61.810 62.100 -0.483 0.000 1.349 5 T CB 0.000 68.707 68.868 -0.269 0.000 0.612 6 G N 0.018 108.797 108.800 -0.035 0.000 2.448 6 G HA2 0.084 4.044 3.960 0.001 0.000 0.218 6 G HA3 0.084 4.044 3.960 0.001 0.000 0.218 6 G C 0.637 175.615 174.900 0.129 0.000 1.135 6 G CA -0.047 45.082 45.100 0.048 0.000 0.784 6 G HN 0.791 nan 8.290 nan 0.000 0.543 7 R N 1.116 121.715 120.500 0.166 0.000 2.345 7 R HA 0.153 4.493 4.340 0.001 0.000 0.331 7 R C -1.566 174.938 176.300 0.340 0.000 1.067 7 R CA -1.330 54.905 56.100 0.224 0.000 0.962 7 R CB 0.906 31.343 30.300 0.227 0.000 0.987 7 R HN 0.135 nan 8.270 nan 0.000 0.451 8 P HA -0.238 nan 4.420 nan 0.000 0.217 8 P C 0.838 178.114 177.300 -0.039 0.000 1.148 8 P CA 1.188 64.359 63.100 0.118 0.000 0.828 8 P CB 0.173 31.930 31.700 0.095 0.000 0.783 9 E N 0.106 120.370 120.200 0.106 0.000 2.516 9 E HA -0.146 4.205 4.350 0.001 0.000 0.199 9 E C 1.667 178.269 176.600 0.003 0.000 1.069 9 E CA 0.329 56.805 56.400 0.126 0.000 0.876 9 E CB -1.233 28.626 29.700 0.266 0.000 0.843 9 E HN 0.526 nan 8.360 nan 0.000 0.530 10 W N 0.964 122.245 121.300 -0.032 0.000 2.338 10 W HA -0.198 4.463 4.660 0.001 0.000 0.304 10 W C 1.588 178.046 176.519 -0.103 0.000 1.212 10 W CA 0.541 57.865 57.345 -0.037 0.000 1.264 10 W CB -0.988 28.453 29.460 -0.032 0.000 1.142 10 W HN 0.058 nan 8.180 nan 0.000 0.512 11 I N 1.154 120.923 120.570 -1.336 0.000 2.248 11 I HA -0.214 3.957 4.170 0.001 0.000 0.248 11 I C 2.161 177.892 176.117 -0.643 0.000 1.107 11 I CA 1.372 61.815 61.300 -1.428 0.000 1.373 11 I CB -0.889 36.016 38.000 -1.825 0.000 1.055 11 I HN 0.081 nan 8.210 nan 0.000 0.418 12 W N -0.048 121.120 121.300 -0.219 0.000 2.409 12 W HA -0.036 4.624 4.660 0.001 0.000 0.299 12 W C 2.331 178.867 176.519 0.028 0.000 1.203 12 W CA 0.299 57.596 57.345 -0.079 0.000 1.298 12 W CB -0.487 28.940 29.460 -0.055 0.000 1.127 12 W HN 0.046 nan 8.180 nan 0.000 0.528 13 L N 0.239 121.610 121.223 0.247 0.000 2.201 13 L HA -0.077 4.264 4.340 0.001 0.000 0.212 13 L C 2.581 179.601 176.870 0.250 0.000 1.105 13 L CA 1.039 56.039 54.840 0.268 0.000 0.775 13 L CB -1.047 41.084 42.059 0.121 0.000 0.913 13 L HN 0.004 nan 8.230 nan 0.000 0.440 14 A N -0.131 122.800 122.820 0.186 0.000 1.935 14 A HA -0.068 4.253 4.320 0.001 0.000 0.214 14 A C 2.290 179.954 177.584 0.133 0.000 1.178 14 A CA 0.697 52.846 52.037 0.188 0.000 0.640 14 A CB -0.430 18.732 19.000 0.269 0.000 0.825 14 A HN 0.307 nan 8.150 nan 0.000 0.447 15 L N -0.354 120.925 121.223 0.094 0.000 2.017 15 L HA -0.142 4.199 4.340 0.001 0.000 0.208 15 L C 2.550 179.457 176.870 0.061 0.000 1.073 15 L CA 1.873 56.764 54.840 0.086 0.000 0.745 15 L CB -0.834 41.303 42.059 0.130 0.000 0.894 15 L HN 0.459 nan 8.230 nan 0.000 0.432 16 G N -1.541 107.285 108.800 0.044 0.000 2.422 16 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 16 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 16 G C 1.453 176.253 174.900 -0.166 0.000 1.146 16 G CA 1.126 46.099 45.100 -0.212 0.000 0.769 16 G HN 0.345 nan 8.290 nan 0.000 0.547 17 T N 1.601 116.200 114.554 0.076 0.000 2.652 17 T HA -0.033 4.318 4.350 0.001 0.000 0.267 17 T C 2.848 177.693 174.700 0.242 0.000 1.039 17 T CA 1.708 63.924 62.100 0.193 0.000 1.153 17 T CB -0.445 68.540 68.868 0.195 0.000 0.863 17 T HN 0.372 nan 8.240 nan 0.000 0.428 18 A N 1.234 124.150 122.820 0.160 0.000 1.865 18 A HA -0.037 4.284 4.320 0.001 0.000 0.217 18 A C 2.320 179.950 177.584 0.076 0.000 1.191 18 A CA 1.430 53.540 52.037 0.121 0.000 0.623 18 A CB -0.945 18.107 19.000 0.087 0.000 0.826 18 A HN 0.494 nan 8.150 nan 0.000 0.444 19 L N -1.066 120.180 121.223 0.039 0.000 2.083 19 L HA -0.194 4.147 4.340 0.001 0.000 0.209 19 L C 2.749 179.640 176.870 0.035 0.000 1.083 19 L CA 0.986 55.834 54.840 0.014 0.000 0.752 19 L CB -0.534 41.517 42.059 -0.013 0.000 0.899 19 L HN 0.331 nan 8.230 nan 0.000 0.433 20 M N -0.351 119.284 119.600 0.059 0.000 2.175 20 M HA -0.050 4.431 4.480 0.001 0.000 0.264 20 M C 2.387 178.771 176.300 0.141 0.000 1.063 20 M CA 1.664 57.042 55.300 0.130 0.000 1.119 20 M CB -1.685 31.023 32.600 0.181 0.000 1.377 20 M HN 0.296 nan 8.290 nan 0.000 0.415 21 G N 0.366 109.241 108.800 0.126 0.000 2.404 21 G HA2 -0.120 3.841 3.960 0.001 0.000 0.215 21 G HA3 -0.120 3.841 3.960 0.001 0.000 0.215 21 G C 1.463 176.305 174.900 -0.096 0.000 1.174 21 G CA 0.410 45.425 45.100 -0.141 0.000 0.780 21 G HN 0.300 nan 8.290 nan 0.000 0.537 22 L N 1.612 122.819 121.223 -0.027 0.000 2.083 22 L HA 0.093 4.434 4.340 0.001 0.000 0.209 22 L C 3.014 179.873 176.870 -0.018 0.000 1.083 22 L CA 1.624 56.449 54.840 -0.024 0.000 0.752 22 L CB -1.053 40.992 42.059 -0.023 0.000 0.899 22 L HN 0.255 nan 8.230 nan 0.000 0.433 23 G N -1.940 106.859 108.800 -0.001 0.000 2.403 23 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 23 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 23 G C 1.565 176.514 174.900 0.081 0.000 1.154 23 G CA 1.121 46.214 45.100 -0.011 0.000 0.784 23 G HN 0.368 nan 8.290 nan 0.000 0.538 24 T N 1.731 116.361 114.554 0.126 0.000 2.708 24 T HA -0.076 4.275 4.350 0.001 0.000 0.266 24 T C 2.448 177.206 174.700 0.097 0.000 1.037 24 T CA 1.129 63.325 62.100 0.160 0.000 1.146 24 T CB -0.269 68.637 68.868 0.064 0.000 0.865 24 T HN 0.173 nan 8.240 nan 0.000 0.435 25 L N -0.323 120.911 121.223 0.018 0.000 2.079 25 L HA -0.099 4.242 4.340 0.001 0.000 0.210 25 L C 2.382 179.268 176.870 0.028 0.000 1.081 25 L CA 1.483 56.329 54.840 0.010 0.000 0.752 25 L CB -0.743 41.307 42.059 -0.015 0.000 0.896 25 L HN 0.231 nan 8.230 nan 0.000 0.433 26 Y N 0.257 120.484 120.300 -0.121 0.000 2.145 26 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 26 Y C 2.285 178.105 175.900 -0.133 0.000 1.145 26 Y CA 1.462 59.448 58.100 -0.190 0.000 1.148 26 Y CB -0.325 37.922 38.460 -0.356 0.000 0.981 26 Y HN -0.037 nan 8.280 nan 0.000 0.507 27 F N -0.389 119.611 119.950 0.084 0.000 2.234 27 F HA -0.151 4.376 4.527 0.001 0.000 0.299 27 F C 2.260 178.059 175.800 -0.002 0.000 1.087 27 F CA 0.974 58.987 58.000 0.023 0.000 1.340 27 F CB -0.902 38.181 39.000 0.138 0.000 1.031 27 F HN 0.078 nan 8.300 nan 0.000 0.500 28 L N -0.674 120.641 121.223 0.152 0.000 1.994 28 L HA -0.232 4.109 4.340 0.001 0.000 0.208 28 L C 2.382 179.252 176.870 0.000 0.000 1.071 28 L CA 1.039 55.925 54.840 0.076 0.000 0.745 28 L CB -0.626 41.462 42.059 0.048 0.000 0.892 28 L HN -0.042 nan 8.230 nan 0.000 0.431 29 V N -0.276 119.606 119.914 -0.054 0.000 2.261 29 V HA -0.346 3.775 4.120 0.001 0.000 0.246 29 V C 2.431 178.450 176.094 -0.124 0.000 1.047 29 V CA 2.093 64.339 62.300 -0.090 0.000 1.015 29 V CB -0.660 31.102 31.823 -0.102 0.000 0.642 29 V HN 0.421 nan 8.190 nan 0.000 0.446 30 K N 0.547 120.816 120.400 -0.218 0.000 2.113 30 K HA -0.166 4.154 4.320 0.001 0.000 0.208 30 K C 1.998 178.561 176.600 -0.061 0.000 1.047 30 K CA 1.563 57.759 56.287 -0.151 0.000 0.928 30 K CB -0.600 31.758 32.500 -0.236 0.000 0.716 30 K HN 0.546 nan 8.250 nan 0.000 0.446 31 G N 0.461 109.238 108.800 -0.039 0.000 2.679 31 G HA2 -0.074 3.887 3.960 0.001 0.000 0.212 31 G HA3 -0.074 3.887 3.960 0.001 0.000 0.212 31 G C 0.305 175.042 174.900 -0.272 0.000 1.137 31 G CA -0.115 44.823 45.100 -0.269 0.000 0.787 31 G HN 0.182 nan 8.290 nan 0.000 0.534 32 M N 0.503 120.013 119.600 -0.150 0.000 2.246 32 M HA 0.391 4.871 4.480 0.001 0.000 0.350 32 M C 1.457 177.683 176.300 -0.124 0.000 1.406 32 M CA 1.341 56.573 55.300 -0.113 0.000 1.089 32 M CB 1.089 33.647 32.600 -0.070 0.000 1.782 32 M HN 0.230 nan 8.290 nan 0.000 0.457 33 G N 1.689 110.426 108.800 -0.105 0.000 2.254 33 G HA2 -0.197 3.764 3.960 0.001 0.000 0.225 33 G HA3 -0.197 3.764 3.960 0.001 0.000 0.225 33 G C -0.071 174.783 174.900 -0.076 0.000 1.003 33 G CA -0.243 44.813 45.100 -0.073 0.000 0.622 33 G HN 0.607 nan 8.290 nan 0.000 0.507 34 V N 2.528 122.343 119.914 -0.165 0.000 2.509 34 V HA 0.380 4.501 4.120 0.001 0.000 0.297 34 V C 1.541 177.610 176.094 -0.041 0.000 1.014 34 V CA 1.350 63.573 62.300 -0.127 0.000 1.127 34 V CB 1.074 32.669 31.823 -0.380 0.000 0.925 34 V HN 0.852 nan 8.190 nan 0.000 0.480 35 S N 1.582 117.305 115.700 0.038 0.000 2.539 35 S HA 0.048 4.519 4.470 0.001 0.000 0.226 35 S C 0.689 175.324 174.600 0.058 0.000 1.054 35 S CA -0.199 58.023 58.200 0.035 0.000 0.910 35 S CB 0.001 63.223 63.200 0.037 0.000 0.818 35 S HN 0.782 nan 8.310 nan 0.000 0.490 36 D N 4.432 124.900 120.400 0.113 0.000 2.402 36 D HA 0.079 4.720 4.640 0.001 0.000 0.268 36 D C -1.350 174.983 176.300 0.055 0.000 1.294 36 D CA -1.231 52.842 54.000 0.122 0.000 0.945 36 D CB 1.045 41.991 40.800 0.243 0.000 1.112 36 D HN 0.008 nan 8.370 nan 0.000 0.517 37 P HA -0.241 nan 4.420 nan 0.000 0.224 37 P C 0.720 178.025 177.300 0.009 0.000 1.153 37 P CA 1.601 64.713 63.100 0.020 0.000 0.947 37 P CB 0.245 31.958 31.700 0.023 0.000 0.790 38 D N -1.048 119.369 120.400 0.028 0.000 2.097 38 D HA -0.075 4.566 4.640 0.001 0.000 0.197 38 D C 2.172 178.520 176.300 0.081 0.000 0.984 38 D CA 1.572 55.596 54.000 0.041 0.000 0.826 38 D CB -0.784 40.074 40.800 0.097 0.000 0.973 38 D HN 0.074 nan 8.370 nan 0.000 0.460 39 A N 0.700 123.518 122.820 -0.003 0.000 1.940 39 A HA -0.272 4.049 4.320 0.001 0.000 0.219 39 A C 1.967 179.642 177.584 0.152 0.000 1.176 39 A CA 1.609 53.582 52.037 -0.108 0.000 0.631 39 A CB -0.508 18.054 19.000 -0.730 0.000 0.814 39 A HN 0.077 nan 8.150 nan 0.000 0.446 40 K N -0.197 120.251 120.400 0.080 0.000 2.044 40 K HA -0.214 4.107 4.320 0.001 0.000 0.210 40 K C 2.111 178.744 176.600 0.055 0.000 1.049 40 K CA 2.119 58.453 56.287 0.079 0.000 0.927 40 K CB -0.168 32.341 32.500 0.015 0.000 0.713 40 K HN 0.524 nan 8.250 nan 0.000 0.443 41 K N -0.347 120.016 120.400 -0.061 0.000 2.002 41 K HA -0.144 4.177 4.320 0.001 0.000 0.209 41 K C 2.039 178.505 176.600 -0.224 0.000 1.048 41 K CA 1.822 57.991 56.287 -0.197 0.000 0.930 41 K CB -0.294 31.986 32.500 -0.367 0.000 0.714 41 K HN 0.031 nan 8.250 nan 0.000 0.438 42 F N 0.119 120.026 119.950 -0.072 0.000 2.120 42 F HA -0.233 4.294 4.527 0.001 0.000 0.300 42 F C 2.243 177.934 175.800 -0.181 0.000 1.095 42 F CA 1.353 59.265 58.000 -0.146 0.000 1.249 42 F CB -0.837 38.014 39.000 -0.248 0.000 0.995 42 F HN 0.035 nan 8.300 nan 0.000 0.480 43 Y N -0.177 120.157 120.300 0.056 0.000 2.181 43 Y HA -0.217 4.334 4.550 0.001 0.000 0.288 43 Y C 2.516 178.404 175.900 -0.019 0.000 1.146 43 Y CA 1.138 59.237 58.100 -0.001 0.000 1.164 43 Y CB -1.096 37.360 38.460 -0.007 0.000 0.982 43 Y HN 0.031 nan 8.280 nan 0.000 0.515 44 A N 0.133 123.026 122.820 0.122 0.000 1.883 44 A HA -0.208 4.112 4.320 0.001 0.000 0.217 44 A C 2.242 179.844 177.584 0.030 0.000 1.186 44 A CA 2.083 54.155 52.037 0.058 0.000 0.624 44 A CB -1.096 17.914 19.000 0.015 0.000 0.822 44 A HN 0.476 nan 8.150 nan 0.000 0.444 45 I N -0.664 119.906 120.570 0.000 0.000 2.202 45 I HA -0.203 3.968 4.170 0.001 0.000 0.242 45 I C 2.514 178.623 176.117 -0.014 0.000 1.091 45 I CA 1.765 63.069 61.300 0.006 0.000 1.368 45 I CB -0.601 37.405 38.000 0.010 0.000 1.058 45 I HN 0.233 nan 8.210 nan 0.000 0.410 46 T N -0.233 114.263 114.554 -0.096 0.000 2.881 46 T HA -0.134 4.216 4.350 0.001 0.000 0.270 46 T C 1.793 176.273 174.700 -0.367 0.000 1.068 46 T CA 1.837 63.738 62.100 -0.332 0.000 1.131 46 T CB -0.262 68.261 68.868 -0.575 0.000 0.871 46 T HN 0.396 nan 8.240 nan 0.000 0.479 47 T N 1.515 116.018 114.554 -0.085 0.000 2.976 47 T HA 0.262 4.613 4.350 0.001 0.000 0.257 47 T C 1.967 176.738 174.700 0.119 0.000 1.051 47 T CA 0.191 62.356 62.100 0.109 0.000 1.141 47 T CB -0.183 68.787 68.868 0.170 0.000 0.881 47 T HN 0.197 nan 8.240 nan 0.000 0.461 48 L N 0.956 122.227 121.223 0.079 0.000 2.046 48 L HA -0.092 4.249 4.340 0.001 0.000 0.208 48 L C 2.595 179.534 176.870 0.116 0.000 1.077 48 L CA 0.968 55.860 54.840 0.087 0.000 0.747 48 L CB -0.448 41.649 42.059 0.062 0.000 0.896 48 L HN 0.138 nan 8.230 nan 0.000 0.432 49 V N 0.600 120.579 119.914 0.110 0.000 2.261 49 V HA -0.171 3.950 4.120 0.001 0.000 0.246 49 V C -0.392 175.813 176.094 0.186 0.000 1.047 49 V CA 2.193 64.578 62.300 0.141 0.000 1.015 49 V CB -1.593 30.302 31.823 0.120 0.000 0.642 49 V HN 0.379 nan 8.190 nan 0.000 0.446 50 P HA -0.078 nan 4.420 nan 0.000 0.223 50 P C 1.443 178.900 177.300 0.262 0.000 1.151 50 P CA 1.796 65.049 63.100 0.255 0.000 0.787 50 P CB -0.019 31.874 31.700 0.321 0.000 0.788 51 A N 0.090 123.046 122.820 0.228 0.000 1.873 51 A HA -0.115 4.205 4.320 0.001 0.000 0.215 51 A C 2.280 180.026 177.584 0.270 0.000 1.186 51 A CA 1.189 53.363 52.037 0.229 0.000 0.616 51 A CB -1.507 17.587 19.000 0.156 0.000 0.823 51 A HN 0.091 nan 8.150 nan 0.000 0.442 52 I N 0.007 120.699 120.570 0.203 0.000 2.127 52 I HA -0.296 3.875 4.170 0.001 0.000 0.241 52 I C 2.964 179.211 176.117 0.217 0.000 1.075 52 I CA 1.256 62.666 61.300 0.183 0.000 1.334 52 I CB -0.306 37.794 38.000 0.167 0.000 1.040 52 I HN 0.334 nan 8.210 nan 0.000 0.405 53 A N 0.429 123.400 122.820 0.252 0.000 1.978 53 A HA -0.272 4.048 4.320 0.001 0.000 0.220 53 A C 2.244 180.026 177.584 0.329 0.000 1.170 53 A CA 1.624 53.840 52.037 0.299 0.000 0.636 53 A CB -1.059 18.127 19.000 0.311 0.000 0.810 53 A HN 0.508 nan 8.150 nan 0.000 0.448 54 F N 2.224 122.280 119.950 0.177 0.000 2.069 54 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 54 F C 2.647 178.536 175.800 0.149 0.000 1.113 54 F CA 2.677 60.769 58.000 0.153 0.000 1.214 54 F CB -0.925 38.142 39.000 0.111 0.000 0.978 54 F HN 0.320 nan 8.300 nan 0.000 0.474 55 T N -1.578 112.900 114.554 -0.127 0.000 2.833 55 T HA -0.181 4.170 4.350 0.001 0.000 0.269 55 T C 1.876 176.464 174.700 -0.187 0.000 1.054 55 T CA 1.453 63.383 62.100 -0.282 0.000 1.135 55 T CB -0.410 68.448 68.868 -0.016 0.000 0.869 55 T HN 0.266 nan 8.240 nan 0.000 0.466 56 M N -0.304 119.261 119.600 -0.058 0.000 2.236 56 M HA 0.174 4.655 4.480 0.001 0.000 0.266 56 M C 2.026 178.215 176.300 -0.186 0.000 1.070 56 M CA 1.008 56.243 55.300 -0.108 0.000 1.137 56 M CB -1.145 31.402 32.600 -0.088 0.000 1.378 56 M HN 0.274 nan 8.290 nan 0.000 0.426 57 Y N 0.623 120.831 120.300 -0.153 0.000 2.200 57 Y HA -0.199 4.351 4.550 0.001 0.000 0.290 57 Y C 2.358 178.163 175.900 -0.159 0.000 1.137 57 Y CA 1.250 59.272 58.100 -0.129 0.000 1.163 57 Y CB -0.451 37.983 38.460 -0.043 0.000 0.988 57 Y HN 0.114 nan 8.280 nan 0.000 0.518 58 L N -0.274 120.857 121.223 -0.154 0.000 2.141 58 L HA -0.165 4.176 4.340 0.001 0.000 0.209 58 L C 2.473 179.274 176.870 -0.116 0.000 1.094 58 L CA 2.074 56.806 54.840 -0.180 0.000 0.763 58 L CB -0.902 40.911 42.059 -0.410 0.000 0.908 58 L HN 0.247 nan 8.230 nan 0.000 0.437 59 S N -1.153 114.467 115.700 -0.132 0.000 2.402 59 S HA -0.196 4.275 4.470 0.001 0.000 0.229 59 S C 1.934 176.504 174.600 -0.050 0.000 1.021 59 S CA 1.287 59.458 58.200 -0.048 0.000 0.974 59 S CB -0.553 62.649 63.200 0.004 0.000 0.800 59 S HN 0.539 nan 8.310 nan 0.000 0.484 60 M N 0.447 119.968 119.600 -0.131 0.000 2.175 60 M HA 0.072 4.553 4.480 0.001 0.000 0.264 60 M C 2.216 178.549 176.300 0.054 0.000 1.063 60 M CA 1.087 56.354 55.300 -0.055 0.000 1.119 60 M CB -0.531 31.896 32.600 -0.289 0.000 1.377 60 M HN 0.390 nan 8.290 nan 0.000 0.415 61 L N 0.823 122.057 121.223 0.019 0.000 2.042 61 L HA -0.133 4.208 4.340 0.001 0.000 0.210 61 L C 1.857 178.775 176.870 0.079 0.000 1.076 61 L CA 1.911 56.801 54.840 0.083 0.000 0.749 61 L CB -0.481 41.632 42.059 0.089 0.000 0.893 61 L HN 0.275 nan 8.230 nan 0.000 0.432 62 L N -0.996 120.258 121.223 0.051 0.000 2.558 62 L HA 0.238 4.579 4.340 0.001 0.000 0.225 62 L C 1.636 178.547 176.870 0.068 0.000 1.128 62 L CA 0.599 55.468 54.840 0.049 0.000 0.868 62 L CB -0.489 41.592 42.059 0.035 0.000 1.006 62 L HN 0.563 nan 8.230 nan 0.000 0.454 63 G N -0.912 107.936 108.800 0.079 0.000 2.176 63 G HA2 -0.399 3.561 3.960 0.001 0.000 0.232 63 G HA3 -0.399 3.561 3.960 0.001 0.000 0.232 63 G C 0.628 175.553 174.900 0.041 0.000 0.986 63 G CA 0.410 45.544 45.100 0.057 0.000 0.643 63 G HN 0.314 nan 8.290 nan 0.000 0.522 64 Y N 1.330 121.609 120.300 -0.035 0.000 2.163 64 Y HA 0.215 4.768 4.550 0.004 0.000 0.288 64 Y C 2.375 178.225 175.900 -0.083 0.000 1.136 64 Y CA 2.454 60.547 58.100 -0.011 0.000 1.147 64 Y CB -0.369 38.091 38.460 -0.000 0.000 0.987 64 Y HN 0.264 nan 8.280 nan 0.000 0.509 65 G N 0.646 109.231 108.800 -0.359 0.000 3.414 65 G HA2 0.280 4.241 3.960 0.001 0.000 0.258 65 G HA3 0.280 4.241 3.960 0.001 0.000 0.258 65 G C -0.861 173.446 174.900 -0.989 0.000 1.348 65 G CA 0.054 44.525 45.100 -1.048 0.000 1.319 65 G HN 0.259 nan 8.290 nan 0.000 0.555 66 L N -0.465 120.418 121.223 -0.567 0.000 2.436 66 L HA 0.810 5.151 4.340 0.001 0.000 0.268 66 L C -0.613 176.174 176.870 -0.138 0.000 0.974 66 L CA -0.393 54.180 54.840 -0.444 0.000 0.826 66 L CB 2.624 44.394 42.059 -0.482 0.000 1.291 66 L HN -0.034 nan 8.230 nan 0.000 0.406 67 T N 4.181 118.707 114.554 -0.046 0.000 2.887 67 T HA 0.671 5.021 4.350 0.001 0.000 0.292 67 T C -0.945 173.733 174.700 -0.037 0.000 1.087 67 T CA -0.742 61.378 62.100 0.034 0.000 1.009 67 T CB 1.056 70.022 68.868 0.163 0.000 1.203 67 T HN 0.549 nan 8.240 nan 0.000 0.518 68 M N 3.062 122.646 119.600 -0.027 0.000 2.238 68 M HA 0.506 4.986 4.480 0.001 0.000 0.350 68 M C -0.968 175.330 176.300 -0.004 0.000 1.138 68 M CA -0.757 54.518 55.300 -0.041 0.000 1.040 68 M CB 1.108 33.676 32.600 -0.054 0.000 1.639 68 M HN 0.268 nan 8.290 nan 0.000 0.451 69 V N 5.817 125.735 119.914 0.007 0.000 2.444 69 V HA 0.416 4.537 4.120 0.001 0.000 0.294 69 V C -2.232 173.857 176.094 -0.009 0.000 1.022 69 V CA -1.481 60.881 62.300 0.103 0.000 0.850 69 V CB 2.073 34.094 31.823 0.331 0.000 0.992 69 V HN 0.613 nan 8.190 nan 0.000 0.426 70 P HA 0.433 nan 4.420 nan 0.000 0.287 70 P C -1.194 176.180 177.300 0.124 0.000 1.307 70 P CA 0.022 63.103 63.100 -0.031 0.000 0.777 70 P CB 0.289 31.994 31.700 0.007 0.000 0.883 71 F N -1.424 118.539 119.950 0.020 0.000 2.654 71 F HA 0.663 5.191 4.527 0.001 0.000 0.308 71 F C 0.759 176.537 175.800 -0.037 0.000 1.108 71 F CA -0.955 57.069 58.000 0.041 0.000 0.957 71 F CB 0.522 39.601 39.000 0.131 0.000 1.309 71 F HN 0.462 nan 8.300 nan 0.000 0.446 72 G N 0.428 109.290 108.800 0.102 0.000 2.258 72 G HA2 0.189 4.150 3.960 0.001 0.000 0.274 72 G HA3 0.189 4.150 3.960 0.001 0.000 0.274 72 G C 1.095 175.943 174.900 -0.087 0.000 1.021 72 G CA 0.779 45.823 45.100 -0.094 0.000 0.798 72 G HN 2.682 nan 8.290 nan 0.000 0.507 73 G N -1.270 107.502 108.800 -0.047 0.000 2.249 73 G HA2 -0.066 3.895 3.960 0.001 0.000 0.273 73 G HA3 -0.066 3.895 3.960 0.001 0.000 0.273 73 G C 0.035 174.883 174.900 -0.087 0.000 1.036 73 G CA 1.233 46.301 45.100 -0.053 0.000 0.824 73 G HN 1.631 nan 8.290 nan 0.000 0.504 74 E N -0.736 119.379 120.200 -0.142 0.000 2.383 74 E HA 0.456 4.806 4.350 0.001 0.000 0.275 74 E C -0.833 175.629 176.600 -0.230 0.000 0.918 74 E CA -1.094 55.203 56.400 -0.172 0.000 0.764 74 E CB 1.134 30.721 29.700 -0.189 0.000 1.252 74 E HN 0.131 nan 8.360 nan 0.000 0.449 75 Q N 1.864 121.556 119.800 -0.180 0.000 2.337 75 Q HA 0.255 4.595 4.340 0.001 0.000 0.255 75 Q C -0.713 175.145 176.000 -0.237 0.000 0.997 75 Q CA -0.066 55.630 55.803 -0.180 0.000 0.925 75 Q CB 0.606 29.280 28.738 -0.107 0.000 1.212 75 Q HN 0.360 nan 8.270 nan 0.000 0.436 76 N N 4.623 123.114 118.700 -0.348 0.000 2.437 76 N HA 0.308 5.049 4.740 0.001 0.000 0.259 76 N C -2.636 172.784 175.510 -0.150 0.000 0.983 76 N CA -1.618 51.212 53.050 -0.366 0.000 0.937 76 N CB 1.471 39.410 38.487 -0.914 0.000 1.122 76 N HN 0.121 nan 8.380 nan 0.000 0.499 77 P HA 0.147 nan 4.420 nan 0.000 0.267 77 P C -0.436 176.806 177.300 -0.097 0.000 1.209 77 P CA 0.185 63.204 63.100 -0.135 0.000 0.763 77 P CB 0.575 32.186 31.700 -0.148 0.000 0.816 78 I N 4.605 125.105 120.570 -0.117 0.000 2.439 78 I HA 0.166 4.337 4.170 0.001 0.000 0.285 78 I C -0.289 175.755 176.117 -0.122 0.000 1.021 78 I CA -1.046 60.254 61.300 -0.000 0.000 1.091 78 I CB 1.022 39.109 38.000 0.144 0.000 1.242 78 I HN 0.315 nan 8.210 nan 0.000 0.439 79 Y N 6.098 126.397 120.300 -0.002 0.000 2.530 79 Y HA 0.014 4.564 4.550 0.001 0.000 0.340 79 Y C 1.454 177.279 175.900 -0.126 0.000 1.247 79 Y CA -0.217 57.772 58.100 -0.186 0.000 1.727 79 Y CB 0.096 38.405 38.460 -0.251 0.000 1.613 79 Y HN 0.627 nan 8.280 nan 0.000 0.464 80 W N 0.177 121.518 121.300 0.069 0.000 2.525 80 W HA -0.062 4.598 4.660 -0.000 0.000 0.259 80 W C 1.163 177.718 176.519 0.060 0.000 1.253 80 W CA 0.824 58.230 57.345 0.103 0.000 1.262 80 W CB -0.841 28.593 29.460 -0.043 0.000 1.122 80 W HN 0.510 nan 8.180 nan 0.000 0.607 81 A N 1.884 124.344 122.820 -0.601 0.000 2.070 81 A HA -0.150 4.171 4.320 0.001 0.000 0.220 81 A C 2.193 179.514 177.584 -0.439 0.000 1.159 81 A CA 1.218 52.914 52.037 -0.568 0.000 0.656 81 A CB -0.704 17.855 19.000 -0.734 0.000 0.800 81 A HN 0.337 nan 8.150 nan 0.000 0.453 82 R N -1.788 118.360 120.500 -0.586 0.000 2.115 82 R HA -0.124 4.217 4.340 0.001 0.000 0.230 82 R C 1.724 177.125 176.300 -1.498 0.000 1.111 82 R CA 1.650 57.054 56.100 -1.160 0.000 0.976 82 R CB -0.398 29.005 30.300 -1.495 0.000 0.870 82 R HN 0.725 nan 8.270 nan 0.000 0.445 83 Y N 0.284 120.153 120.300 -0.719 0.000 2.243 83 Y HA -0.006 4.545 4.550 0.001 0.000 0.293 83 Y C 2.592 178.373 175.900 -0.198 0.000 1.124 83 Y CA 0.788 58.657 58.100 -0.385 0.000 1.159 83 Y CB -0.422 37.960 38.460 -0.131 0.000 1.008 83 Y HN 0.051 nan 8.280 nan 0.000 0.527 84 A N 0.148 123.017 122.820 0.082 0.000 1.940 84 A HA -0.264 4.057 4.320 0.001 0.000 0.219 84 A C 1.943 179.579 177.584 0.087 0.000 1.176 84 A CA 2.173 54.279 52.037 0.116 0.000 0.631 84 A CB -0.787 18.424 19.000 0.353 0.000 0.814 84 A HN 0.461 nan 8.150 nan 0.000 0.446 85 D N -1.138 119.254 120.400 -0.014 0.000 2.077 85 D HA -0.168 4.473 4.640 0.001 0.000 0.196 85 D C 1.754 178.120 176.300 0.110 0.000 0.986 85 D CA 1.262 55.291 54.000 0.048 0.000 0.829 85 D CB -0.341 40.394 40.800 -0.107 0.000 0.983 85 D HN 0.559 nan 8.370 nan 0.000 0.453 86 W N 0.682 121.926 121.300 -0.093 0.000 2.392 86 W HA -0.026 4.635 4.660 0.002 0.000 0.279 86 W C 2.209 178.615 176.519 -0.188 0.000 1.225 86 W CA -0.018 57.211 57.345 -0.194 0.000 1.233 86 W CB -1.355 27.915 29.460 -0.317 0.000 1.122 86 W HN 0.131 nan 8.180 nan 0.000 0.561 87 L N -0.670 120.535 121.223 -0.030 0.000 2.083 87 L HA -0.146 4.194 4.340 0.001 0.000 0.209 87 L C 1.948 178.634 176.870 -0.307 0.000 1.083 87 L CA 1.988 56.669 54.840 -0.264 0.000 0.752 87 L CB -0.706 41.038 42.059 -0.524 0.000 0.899 87 L HN -0.222 nan 8.230 nan 0.000 0.433 88 F N -1.609 118.391 119.950 0.083 0.000 2.505 88 F HA 0.080 4.608 4.527 0.003 0.000 0.289 88 F C 2.462 178.303 175.800 0.069 0.000 1.101 88 F CA 0.933 58.976 58.000 0.071 0.000 1.446 88 F CB -1.207 37.836 39.000 0.071 0.000 1.123 88 F HN 0.120 nan 8.300 nan 0.000 0.564 89 T N -3.058 111.634 114.554 0.230 0.000 2.978 89 T HA -0.097 4.254 4.350 0.001 0.000 0.262 89 T C 2.009 176.753 174.700 0.073 0.000 1.063 89 T CA 1.411 63.604 62.100 0.155 0.000 1.140 89 T CB -1.068 67.894 68.868 0.158 0.000 0.886 89 T HN 0.292 nan 8.240 nan 0.000 0.470 90 T N 0.777 115.332 114.554 0.001 0.000 2.777 90 T HA 0.021 4.371 4.350 0.001 0.000 0.266 90 T C -0.548 174.224 174.700 0.120 0.000 1.040 90 T CA 0.827 62.898 62.100 -0.048 0.000 1.141 90 T CB -1.720 66.984 68.868 -0.273 0.000 0.868 90 T HN 0.336 nan 8.240 nan 0.000 0.444 91 P HA 0.118 nan 4.420 nan 0.000 0.219 91 P C 1.656 179.024 177.300 0.113 0.000 1.150 91 P CA 0.619 63.791 63.100 0.119 0.000 0.814 91 P CB -0.263 31.496 31.700 0.099 0.000 0.787 92 L N -1.403 119.886 121.223 0.111 0.000 2.093 92 L HA -0.117 4.223 4.340 0.001 0.000 0.208 92 L C 2.529 179.456 176.870 0.094 0.000 1.085 92 L CA 1.092 55.987 54.840 0.092 0.000 0.755 92 L CB -0.856 41.260 42.059 0.096 0.000 0.904 92 L HN -0.069 nan 8.230 nan 0.000 0.435 93 L N -0.584 120.700 121.223 0.102 0.000 2.042 93 L HA -0.262 4.079 4.340 0.001 0.000 0.210 93 L C 2.502 179.434 176.870 0.103 0.000 1.076 93 L CA 1.307 56.191 54.840 0.074 0.000 0.749 93 L CB -0.406 41.681 42.059 0.046 0.000 0.893 93 L HN 0.271 nan 8.230 nan 0.000 0.432 94 L N -0.768 120.534 121.223 0.132 0.000 2.083 94 L HA -0.253 4.088 4.340 0.001 0.000 0.209 94 L C 2.532 179.457 176.870 0.091 0.000 1.083 94 L CA 1.011 55.910 54.840 0.098 0.000 0.752 94 L CB -0.342 41.791 42.059 0.123 0.000 0.899 94 L HN 0.321 nan 8.230 nan 0.000 0.433 95 L N -0.377 120.892 121.223 0.077 0.000 2.083 95 L HA -0.233 4.108 4.340 0.001 0.000 0.209 95 L C 2.706 179.592 176.870 0.027 0.000 1.083 95 L CA 1.489 56.348 54.840 0.031 0.000 0.752 95 L CB -0.325 41.737 42.059 0.005 0.000 0.899 95 L HN 0.278 nan 8.230 nan 0.000 0.433 96 A N -0.390 122.491 122.820 0.102 0.000 1.930 96 A HA -0.147 4.174 4.320 0.001 0.000 0.217 96 A C 2.129 179.912 177.584 0.333 0.000 1.175 96 A CA 1.043 53.210 52.037 0.217 0.000 0.627 96 A CB -0.466 18.751 19.000 0.361 0.000 0.815 96 A HN 0.433 nan 8.150 nan 0.000 0.443 97 L N -0.800 120.579 121.223 0.260 0.000 2.056 97 L HA -0.158 4.183 4.340 0.001 0.000 0.207 97 L C 3.058 179.940 176.870 0.020 0.000 1.078 97 L CA 1.081 56.066 54.840 0.242 0.000 0.749 97 L CB -0.457 41.787 42.059 0.308 0.000 0.901 97 L HN 0.413 nan 8.230 nan 0.000 0.433 98 A N -0.177 122.633 122.820 -0.018 0.000 1.969 98 A HA -0.116 4.205 4.320 0.001 0.000 0.218 98 A C 2.241 179.726 177.584 -0.166 0.000 1.169 98 A CA 1.215 53.154 52.037 -0.163 0.000 0.635 98 A CB -0.565 18.401 19.000 -0.056 0.000 0.810 98 A HN 0.344 nan 8.150 nan 0.000 0.445 99 L N -1.216 119.969 121.223 -0.064 0.000 2.056 99 L HA -0.147 4.194 4.340 0.001 0.000 0.207 99 L C 2.446 179.369 176.870 0.088 0.000 1.078 99 L CA 0.576 55.388 54.840 -0.047 0.000 0.749 99 L CB -0.513 41.416 42.059 -0.216 0.000 0.901 99 L HN 0.308 nan 8.230 nan 0.000 0.433 100 L N 0.068 121.420 121.223 0.215 0.000 1.978 100 L HA -0.217 4.123 4.340 0.001 0.000 0.218 100 L C 2.226 179.035 176.870 -0.102 0.000 1.075 100 L CA 2.170 57.079 54.840 0.115 0.000 0.767 100 L CB -0.600 41.505 42.059 0.076 0.000 0.890 100 L HN 0.273 nan 8.230 nan 0.000 0.434 101 V N -3.492 116.229 119.914 -0.321 0.000 3.514 101 V HA 0.238 4.359 4.120 0.001 0.000 0.301 101 V C 0.614 176.492 176.094 -0.361 0.000 1.346 101 V CA 0.433 62.460 62.300 -0.455 0.000 1.156 101 V CB -0.720 30.551 31.823 -0.920 0.000 1.029 101 V HN 0.613 nan 8.190 nan 0.000 0.428 102 D N 0.704 120.964 120.400 -0.234 0.000 2.689 102 D HA -0.176 4.465 4.640 0.001 0.000 0.237 102 D C 0.464 176.640 176.300 -0.207 0.000 1.148 102 D CA 0.896 54.795 54.000 -0.168 0.000 0.656 102 D CB -1.075 39.657 40.800 -0.114 0.000 1.050 102 D HN 1.171 nan 8.370 nan 0.000 0.426 103 A N 0.681 123.331 122.820 -0.283 0.000 2.406 103 A HA 0.334 4.655 4.320 0.001 0.000 0.243 103 A C 0.589 178.118 177.584 -0.092 0.000 1.082 103 A CA 0.048 51.945 52.037 -0.234 0.000 0.786 103 A CB 0.414 19.263 19.000 -0.252 0.000 1.029 103 A HN 0.327 nan 8.150 nan 0.000 0.495 104 D N 0.192 120.573 120.400 -0.032 0.000 2.362 104 D HA 0.144 4.785 4.640 0.001 0.000 0.242 104 D C 1.272 177.578 176.300 0.009 0.000 1.132 104 D CA 0.108 54.105 54.000 -0.005 0.000 0.907 104 D CB 0.757 41.567 40.800 0.017 0.000 1.195 104 D HN 0.609 nan 8.370 nan 0.000 0.429 105 Q N 1.002 120.806 119.800 0.007 0.000 2.030 105 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 105 Q C 2.103 178.123 176.000 0.032 0.000 0.986 105 Q CA 1.716 57.527 55.803 0.013 0.000 0.843 105 Q CB -0.309 28.434 28.738 0.009 0.000 0.904 105 Q HN 0.723 nan 8.270 nan 0.000 0.420 106 G N 0.028 108.849 108.800 0.036 0.000 2.547 106 G HA2 -0.343 3.618 3.960 0.001 0.000 0.221 106 G HA3 -0.343 3.618 3.960 0.001 0.000 0.221 106 G C 1.359 176.302 174.900 0.072 0.000 1.140 106 G CA 1.661 46.790 45.100 0.049 0.000 0.760 106 G HN 0.331 nan 8.290 nan 0.000 0.583 107 T N 1.200 115.802 114.554 0.080 0.000 2.737 107 T HA -0.012 4.339 4.350 0.001 0.000 0.265 107 T C 2.399 177.166 174.700 0.112 0.000 1.038 107 T CA 0.990 63.158 62.100 0.114 0.000 1.144 107 T CB -0.185 68.772 68.868 0.148 0.000 0.866 107 T HN 0.273 nan 8.240 nan 0.000 0.434 108 I N 0.864 121.484 120.570 0.083 0.000 2.145 108 I HA -0.207 3.964 4.170 0.001 0.000 0.244 108 I C 2.360 178.522 176.117 0.076 0.000 1.075 108 I CA 1.128 62.471 61.300 0.071 0.000 1.332 108 I CB -0.402 37.619 38.000 0.036 0.000 1.033 108 I HN 0.169 nan 8.210 nan 0.000 0.410 109 L N 0.992 122.255 121.223 0.067 0.000 2.093 109 L HA -0.096 4.245 4.340 0.001 0.000 0.208 109 L C 2.569 179.488 176.870 0.081 0.000 1.085 109 L CA 1.983 56.861 54.840 0.062 0.000 0.755 109 L CB -0.836 41.252 42.059 0.047 0.000 0.904 109 L HN 0.185 nan 8.230 nan 0.000 0.435 110 A N -0.128 122.756 122.820 0.107 0.000 1.873 110 A HA -0.243 4.078 4.320 0.001 0.000 0.218 110 A C 2.262 179.963 177.584 0.195 0.000 1.193 110 A CA 2.422 54.552 52.037 0.156 0.000 0.629 110 A CB -1.072 18.060 19.000 0.220 0.000 0.826 110 A HN 0.502 nan 8.150 nan 0.000 0.447 111 L N -0.744 120.588 121.223 0.182 0.000 1.994 111 L HA -0.168 4.173 4.340 0.001 0.000 0.208 111 L C 2.572 179.525 176.870 0.140 0.000 1.071 111 L CA 1.297 56.239 54.840 0.170 0.000 0.745 111 L CB -0.709 41.423 42.059 0.121 0.000 0.892 111 L HN 0.258 nan 8.230 nan 0.000 0.431 112 V N 0.308 120.287 119.914 0.108 0.000 2.287 112 V HA -0.245 3.876 4.120 0.001 0.000 0.248 112 V C 2.605 178.743 176.094 0.072 0.000 1.053 112 V CA 2.125 64.478 62.300 0.088 0.000 1.027 112 V CB -1.365 30.500 31.823 0.071 0.000 0.646 112 V HN 0.594 nan 8.190 nan 0.000 0.447 113 G N -0.588 108.252 108.800 0.066 0.000 2.402 113 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 113 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 113 G C 1.803 176.725 174.900 0.037 0.000 1.162 113 G CA 1.020 46.144 45.100 0.040 0.000 0.777 113 G HN 0.611 nan 8.290 nan 0.000 0.539 114 A N 0.807 123.670 122.820 0.071 0.000 1.892 114 A HA -0.188 4.132 4.320 0.001 0.000 0.218 114 A C 2.117 179.754 177.584 0.087 0.000 1.188 114 A CA 2.238 54.328 52.037 0.088 0.000 0.631 114 A CB -0.644 18.511 19.000 0.259 0.000 0.822 114 A HN 0.409 nan 8.150 nan 0.000 0.447 115 D N -0.922 119.540 120.400 0.102 0.000 2.117 115 D HA -0.081 4.559 4.640 0.001 0.000 0.198 115 D C 2.093 178.411 176.300 0.031 0.000 0.982 115 D CA 1.397 55.451 54.000 0.089 0.000 0.828 115 D CB -0.244 40.628 40.800 0.121 0.000 0.967 115 D HN 0.390 nan 8.370 nan 0.000 0.464 116 G N 0.969 109.780 108.800 0.018 0.000 2.422 116 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 116 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 116 G C 1.901 176.789 174.900 -0.021 0.000 1.140 116 G CA 0.185 45.276 45.100 -0.015 0.000 0.775 116 G HN 0.301 nan 8.290 nan 0.000 0.545 117 I N 0.227 120.792 120.570 -0.009 0.000 2.252 117 I HA -0.168 4.003 4.170 0.001 0.000 0.245 117 I C 2.747 178.854 176.117 -0.015 0.000 1.102 117 I CA 1.098 62.389 61.300 -0.015 0.000 1.385 117 I CB -0.161 37.830 38.000 -0.014 0.000 1.064 117 I HN 0.248 nan 8.210 nan 0.000 0.414 118 M N 0.829 120.424 119.600 -0.009 0.000 2.115 118 M HA -0.266 4.215 4.480 0.001 0.000 0.258 118 M C 2.247 178.532 176.300 -0.024 0.000 1.071 118 M CA 2.165 57.450 55.300 -0.026 0.000 1.100 118 M CB -0.042 32.547 32.600 -0.017 0.000 1.292 118 M HN 0.060 nan 8.290 nan 0.000 0.415 119 I N 0.501 121.068 120.570 -0.005 0.000 2.226 119 I HA -0.143 4.027 4.170 0.001 0.000 0.245 119 I C 2.720 178.862 176.117 0.041 0.000 1.100 119 I CA 1.577 62.921 61.300 0.073 0.000 1.374 119 I CB -2.534 35.510 38.000 0.074 0.000 1.057 119 I HN 0.484 nan 8.210 nan 0.000 0.413 120 G N 1.124 109.902 108.800 -0.037 0.000 2.476 120 G HA2 -0.317 3.644 3.960 0.001 0.000 0.218 120 G HA3 -0.317 3.644 3.960 0.001 0.000 0.218 120 G C 1.680 176.477 174.900 -0.172 0.000 1.164 120 G CA 1.947 46.984 45.100 -0.105 0.000 0.768 120 G HN 0.495 nan 8.290 nan 0.000 0.560 121 T N -1.616 112.867 114.554 -0.119 0.000 2.985 121 T HA 0.176 4.527 4.350 0.001 0.000 0.266 121 T C 2.404 177.016 174.700 -0.148 0.000 1.076 121 T CA 1.354 63.374 62.100 -0.135 0.000 1.135 121 T CB -0.223 68.716 68.868 0.118 0.000 0.890 121 T HN 0.249 nan 8.240 nan 0.000 0.480 122 G N 1.648 110.385 108.800 -0.106 0.000 2.402 122 G HA2 -0.060 3.901 3.960 0.001 0.000 0.216 122 G HA3 -0.060 3.901 3.960 0.001 0.000 0.216 122 G C 1.414 176.168 174.900 -0.244 0.000 1.162 122 G CA 0.829 45.861 45.100 -0.114 0.000 0.777 122 G HN 0.448 nan 8.290 nan 0.000 0.539 123 L N 0.866 121.860 121.223 -0.381 0.000 2.046 123 L HA 0.018 4.359 4.340 0.001 0.000 0.208 123 L C 2.853 179.428 176.870 -0.492 0.000 1.077 123 L CA 1.388 55.785 54.840 -0.739 0.000 0.747 123 L CB -0.638 41.129 42.059 -0.487 0.000 0.896 123 L HN 0.083 nan 8.230 nan 0.000 0.432 124 V N 0.050 119.675 119.914 -0.482 0.000 2.307 124 V HA -0.188 3.933 4.120 0.001 0.000 0.245 124 V C 2.623 178.415 176.094 -0.504 0.000 1.045 124 V CA 1.761 63.688 62.300 -0.622 0.000 1.024 124 V CB -1.413 29.734 31.823 -1.127 0.000 0.651 124 V HN 0.626 nan 8.190 nan 0.000 0.449 125 G N -0.421 108.166 108.800 -0.355 0.000 2.469 125 G HA2 -0.271 3.690 3.960 0.001 0.000 0.220 125 G HA3 -0.271 3.690 3.960 0.001 0.000 0.220 125 G C 1.737 176.705 174.900 0.114 0.000 1.136 125 G CA 1.137 46.259 45.100 0.037 0.000 0.759 125 G HN 0.626 nan 8.290 nan 0.000 0.562 126 A N 0.261 123.134 122.820 0.088 0.000 1.969 126 A HA 0.188 4.509 4.320 0.001 0.000 0.218 126 A C 2.232 179.838 177.584 0.038 0.000 1.169 126 A CA 1.033 53.182 52.037 0.187 0.000 0.635 126 A CB -0.224 18.836 19.000 0.101 0.000 0.810 126 A HN 0.369 nan 8.150 nan 0.000 0.445 127 L N -0.389 120.798 121.223 -0.059 0.000 2.592 127 L HA 0.079 4.419 4.340 0.001 0.000 0.227 127 L C 0.244 177.113 176.870 -0.002 0.000 1.127 127 L CA -0.149 54.673 54.840 -0.031 0.000 0.884 127 L CB -0.182 41.807 42.059 -0.116 0.000 1.065 127 L HN 0.090 nan 8.230 nan 0.000 0.457 128 T N 0.507 115.058 114.554 -0.005 0.000 2.814 128 T HA 0.090 4.440 4.350 0.001 0.000 0.297 128 T C 1.134 175.895 174.700 0.101 0.000 0.956 128 T CA 0.007 62.151 62.100 0.073 0.000 1.123 128 T CB 1.193 70.167 68.868 0.177 0.000 0.902 128 T HN 0.178 nan 8.240 nan 0.000 0.528 129 K N 1.932 122.423 120.400 0.150 0.000 2.305 129 K HA 0.104 4.425 4.320 0.001 0.000 0.199 129 K C 0.437 177.152 176.600 0.191 0.000 1.047 129 K CA 0.262 56.671 56.287 0.204 0.000 0.976 129 K CB 0.413 33.015 32.500 0.169 0.000 0.765 129 K HN 0.327 nan 8.250 nan 0.000 0.474 130 V N 2.920 122.919 119.914 0.142 0.000 2.387 130 V HA -0.068 4.052 4.120 0.001 0.000 0.260 130 V C 0.853 176.993 176.094 0.077 0.000 1.054 130 V CA -0.116 62.209 62.300 0.042 0.000 0.967 130 V CB -0.138 31.581 31.823 -0.173 0.000 1.036 130 V HN 0.223 nan 8.190 nan 0.000 0.481 131 Y N 4.678 124.995 120.300 0.028 0.000 2.062 131 Y HA -0.349 4.202 4.550 0.001 0.000 0.276 131 Y C 2.550 178.570 175.900 0.200 0.000 1.189 131 Y CA 2.451 60.607 58.100 0.094 0.000 1.130 131 Y CB -0.264 38.292 38.460 0.159 0.000 0.959 131 Y HN 0.589 nan 8.280 nan 0.000 0.499 132 S N -0.909 114.812 115.700 0.035 0.000 2.370 132 S HA -0.214 4.257 4.470 0.001 0.000 0.226 132 S C 1.740 176.479 174.600 0.233 0.000 1.033 132 S CA 1.498 59.723 58.200 0.041 0.000 1.011 132 S CB -0.586 62.578 63.200 -0.059 0.000 0.852 132 S HN 0.561 nan 8.310 nan 0.000 0.457 133 Y N 1.843 122.211 120.300 0.112 0.000 2.352 133 Y HA 0.080 4.631 4.550 0.001 0.000 0.292 133 Y C 2.221 178.213 175.900 0.153 0.000 1.136 133 Y CA -0.012 58.136 58.100 0.081 0.000 1.227 133 Y CB -0.796 37.733 38.460 0.115 0.000 0.991 133 Y HN 0.196 nan 8.280 nan 0.000 0.545 134 R N -0.424 120.240 120.500 0.273 0.000 2.115 134 R HA -0.232 4.109 4.340 0.001 0.000 0.239 134 R C 2.051 178.426 176.300 0.124 0.000 1.133 134 R CA 2.345 58.523 56.100 0.130 0.000 0.935 134 R CB -0.978 29.165 30.300 -0.262 0.000 0.853 134 R HN 0.264 nan 8.270 nan 0.000 0.433 135 F N 0.260 120.313 119.950 0.172 0.000 2.269 135 F HA -0.152 4.376 4.527 0.002 0.000 0.301 135 F C 2.382 178.310 175.800 0.214 0.000 1.082 135 F CA 0.668 58.782 58.000 0.190 0.000 1.360 135 F CB -0.497 38.498 39.000 -0.008 0.000 1.041 135 F HN -0.167 nan 8.300 nan 0.000 0.512 136 V N -1.142 118.921 119.914 0.249 0.000 2.343 136 V HA -0.314 3.806 4.120 0.001 0.000 0.247 136 V C 2.003 178.056 176.094 -0.068 0.000 1.051 136 V CA 1.727 64.034 62.300 0.012 0.000 1.036 136 V CB -0.934 30.746 31.823 -0.238 0.000 0.654 136 V HN 0.426 nan 8.190 nan 0.000 0.451 137 W N -1.283 120.062 121.300 0.075 0.000 2.388 137 W HA -0.123 4.538 4.660 0.002 0.000 0.294 137 W C 2.444 178.921 176.519 -0.070 0.000 1.212 137 W CA 0.835 58.166 57.345 -0.022 0.000 1.271 137 W CB -0.522 28.907 29.460 -0.052 0.000 1.126 137 W HN 0.323 nan 8.180 nan 0.000 0.535 138 W N 1.355 122.624 121.300 -0.053 0.000 2.317 138 W HA -0.339 4.322 4.660 0.001 0.000 0.318 138 W C 2.408 178.886 176.519 -0.068 0.000 1.227 138 W CA 3.346 60.555 57.345 -0.226 0.000 1.269 138 W CB -0.751 28.586 29.460 -0.206 0.000 1.155 138 W HN -0.132 nan 8.180 nan 0.000 0.484 139 A N -0.009 122.925 122.820 0.190 0.000 1.933 139 A HA -0.170 4.151 4.320 0.001 0.000 0.218 139 A C 1.950 179.418 177.584 -0.195 0.000 1.175 139 A CA 1.995 53.996 52.037 -0.060 0.000 0.628 139 A CB -0.981 18.140 19.000 0.202 0.000 0.814 139 A HN 0.410 nan 8.150 nan 0.000 0.444 140 I N -0.862 119.646 120.570 -0.103 0.000 2.252 140 I HA -0.202 3.968 4.170 0.001 0.000 0.245 140 I C 2.812 178.861 176.117 -0.114 0.000 1.102 140 I CA 1.422 62.671 61.300 -0.085 0.000 1.385 140 I CB -0.246 37.742 38.000 -0.020 0.000 1.064 140 I HN 0.372 nan 8.210 nan 0.000 0.414 141 S N 0.106 115.718 115.700 -0.146 0.000 2.353 141 S HA -0.237 4.233 4.470 0.001 0.000 0.222 141 S C 2.158 176.595 174.600 -0.271 0.000 1.035 141 S CA 2.451 60.535 58.200 -0.192 0.000 1.025 141 S CB -0.441 62.612 63.200 -0.244 0.000 0.902 141 S HN 0.460 nan 8.310 nan 0.000 0.440 142 T N 2.069 116.323 114.554 -0.500 0.000 2.720 142 T HA -0.031 4.320 4.350 0.001 0.000 0.268 142 T C 2.050 176.607 174.700 -0.239 0.000 1.037 142 T CA 1.371 63.178 62.100 -0.489 0.000 1.144 142 T CB -0.753 67.548 68.868 -0.944 0.000 0.864 142 T HN 0.546 nan 8.240 nan 0.000 0.444 143 A N 1.407 124.109 122.820 -0.198 0.000 1.933 143 A HA 0.137 4.457 4.320 0.001 0.000 0.218 143 A C 2.636 180.213 177.584 -0.012 0.000 1.175 143 A CA 1.808 53.796 52.037 -0.081 0.000 0.628 143 A CB -1.030 17.926 19.000 -0.073 0.000 0.814 143 A HN 0.519 nan 8.150 nan 0.000 0.444 144 A N -0.766 122.039 122.820 -0.024 0.000 1.969 144 A HA -0.090 4.231 4.320 0.001 0.000 0.218 144 A C 2.231 179.884 177.584 0.114 0.000 1.169 144 A CA 1.712 53.779 52.037 0.050 0.000 0.635 144 A CB -0.506 18.503 19.000 0.014 0.000 0.810 144 A HN 0.615 nan 8.150 nan 0.000 0.445 145 M N -0.537 119.088 119.600 0.042 0.000 2.159 145 M HA -0.089 4.392 4.480 0.001 0.000 0.263 145 M C 1.752 178.110 176.300 0.097 0.000 1.063 145 M CA 1.561 56.910 55.300 0.083 0.000 1.110 145 M CB -0.260 32.361 32.600 0.034 0.000 1.374 145 M HN 0.419 nan 8.290 nan 0.000 0.411 146 L N -0.989 120.283 121.223 0.082 0.000 2.093 146 L HA -0.205 4.136 4.340 0.001 0.000 0.208 146 L C 2.502 179.463 176.870 0.152 0.000 1.085 146 L CA 1.135 56.040 54.840 0.108 0.000 0.755 146 L CB -1.040 41.066 42.059 0.078 0.000 0.904 146 L HN 0.329 nan 8.230 nan 0.000 0.435 147 Y N 1.111 121.442 120.300 0.051 0.000 2.081 147 Y HA -0.319 4.232 4.550 0.001 0.000 0.280 147 Y C 2.373 178.344 175.900 0.118 0.000 1.163 147 Y CA 1.765 59.908 58.100 0.072 0.000 1.135 147 Y CB -0.314 38.161 38.460 0.026 0.000 0.970 147 Y HN -0.008 nan 8.280 nan 0.000 0.498 148 I N -0.205 120.377 120.570 0.020 0.000 2.179 148 I HA -0.357 3.814 4.170 0.001 0.000 0.242 148 I C 2.401 178.403 176.117 -0.192 0.000 1.088 148 I CA 1.510 62.749 61.300 -0.102 0.000 1.357 148 I CB -0.469 37.551 38.000 0.033 0.000 1.051 148 I HN 0.269 nan 8.210 nan 0.000 0.409 149 L N -0.914 120.243 121.223 -0.111 0.000 2.093 149 L HA -0.246 4.095 4.340 0.001 0.000 0.208 149 L C 2.654 179.494 176.870 -0.050 0.000 1.085 149 L CA 1.313 56.056 54.840 -0.161 0.000 0.755 149 L CB -0.841 41.183 42.059 -0.058 0.000 0.904 149 L HN 0.266 nan 8.230 nan 0.000 0.435 150 Y N 0.730 121.003 120.300 -0.046 0.000 2.128 150 Y HA -0.266 4.285 4.550 0.001 0.000 0.284 150 Y C 2.426 178.295 175.900 -0.053 0.000 1.154 150 Y CA 1.804 59.945 58.100 0.069 0.000 1.149 150 Y CB -0.305 38.160 38.460 0.009 0.000 0.976 150 Y HN -0.158 nan 8.280 nan 0.000 0.505 151 V N 0.375 120.118 119.914 -0.284 0.000 2.427 151 V HA -0.306 3.815 4.120 0.001 0.000 0.248 151 V C 2.378 178.055 176.094 -0.694 0.000 1.051 151 V CA 1.967 63.996 62.300 -0.451 0.000 1.048 151 V CB -0.713 30.854 31.823 -0.427 0.000 0.666 151 V HN 0.437 nan 8.190 nan 0.000 0.456 152 L N -1.840 119.039 121.223 -0.573 0.000 2.141 152 L HA -0.096 4.245 4.340 0.001 0.000 0.209 152 L C 2.365 178.977 176.870 -0.430 0.000 1.094 152 L CA 1.301 55.795 54.840 -0.576 0.000 0.763 152 L CB -0.528 41.325 42.059 -0.342 0.000 0.908 152 L HN 0.240 nan 8.230 nan 0.000 0.437 153 F N -0.454 119.185 119.950 -0.519 0.000 2.118 153 F HA -0.015 4.513 4.527 0.002 0.000 0.293 153 F C 1.525 176.835 175.800 -0.817 0.000 1.102 153 F CA 0.916 58.507 58.000 -0.682 0.000 1.247 153 F CB -0.222 38.210 39.000 -0.948 0.000 1.017 153 F HN -0.111 nan 8.300 nan 0.000 0.475 154 F N -0.994 118.760 119.950 -0.328 0.000 2.850 154 F HA 0.410 4.938 4.527 0.001 0.000 0.306 154 F C 1.399 176.966 175.800 -0.388 0.000 1.162 154 F CA -0.101 57.654 58.000 -0.410 0.000 1.327 154 F CB 0.135 38.702 39.000 -0.721 0.000 0.953 154 F HN -0.034 nan 8.300 nan 0.000 0.507 155 G N -1.221 107.394 108.800 -0.308 0.000 3.314 155 G HA2 0.165 4.126 3.960 0.001 0.000 0.230 155 G HA3 0.165 4.126 3.960 0.001 0.000 0.230 155 G C 0.114 175.037 174.900 0.039 0.000 1.058 155 G CA 0.165 45.136 45.100 -0.215 0.000 0.926 155 G HN -0.019 nan 8.290 nan 0.000 0.564 163 M N 1.789 121.378 119.600 -0.018 0.000 2.283 163 M HA 0.589 5.070 4.480 0.001 0.000 0.314 163 M C 0.399 176.693 176.300 -0.009 0.000 1.153 163 M CA -0.615 54.670 55.300 -0.025 0.000 1.084 163 M CB 0.097 32.670 32.600 -0.045 0.000 1.468 163 M HN 0.315 nan 8.290 nan 0.000 0.474 164 R N 0.607 121.102 120.500 -0.008 0.000 2.698 164 R HA 0.167 4.508 4.340 0.001 0.000 0.266 164 R C -1.919 174.383 176.300 0.003 0.000 1.026 164 R CA -1.256 54.844 56.100 -0.001 0.000 1.102 164 R CB -0.503 29.798 30.300 0.002 0.000 0.978 164 R HN 0.453 nan 8.270 nan 0.000 0.436 165 P HA -0.204 nan 4.420 nan 0.000 0.218 165 P C 0.444 177.749 177.300 0.008 0.000 1.148 165 P CA 1.478 64.584 63.100 0.009 0.000 0.822 165 P CB 0.102 31.805 31.700 0.007 0.000 0.784 166 E N -0.351 119.851 120.200 0.002 0.000 2.118 166 E HA -0.114 4.237 4.350 0.001 0.000 0.195 166 E C 2.082 178.678 176.600 -0.006 0.000 0.992 166 E CA 0.871 57.269 56.400 -0.003 0.000 0.804 166 E CB -1.159 28.539 29.700 -0.004 0.000 0.741 166 E HN 0.043 nan 8.360 nan 0.000 0.458 167 V N 1.192 121.104 119.914 -0.004 0.000 2.323 167 V HA -0.212 3.908 4.120 0.001 0.000 0.244 167 V C 2.363 178.485 176.094 0.047 0.000 1.041 167 V CA 1.625 63.923 62.300 -0.004 0.000 1.025 167 V CB -0.585 31.224 31.823 -0.024 0.000 0.656 167 V HN 0.420 nan 8.190 nan 0.000 0.451 168 A N -0.437 122.412 122.820 0.049 0.000 1.884 168 A HA -0.323 3.998 4.320 0.001 0.000 0.219 168 A C 2.587 180.233 177.584 0.105 0.000 1.197 168 A CA 2.816 54.911 52.037 0.095 0.000 0.637 168 A CB -1.111 17.925 19.000 0.060 0.000 0.827 168 A HN 0.552 nan 8.150 nan 0.000 0.450 169 S N -1.330 114.398 115.700 0.047 0.000 2.348 169 S HA -0.161 4.309 4.470 0.001 0.000 0.221 169 S C 2.036 176.635 174.600 -0.002 0.000 1.033 169 S CA 2.338 60.547 58.200 0.016 0.000 1.010 169 S CB -0.801 62.399 63.200 0.000 0.000 0.891 169 S HN 0.605 nan 8.310 nan 0.000 0.442 170 T N 1.229 115.781 114.554 -0.003 0.000 2.867 170 T HA -0.005 4.346 4.350 0.001 0.000 0.268 170 T C 1.338 176.030 174.700 -0.014 0.000 1.057 170 T CA 1.357 63.434 62.100 -0.039 0.000 1.136 170 T CB -0.468 68.359 68.868 -0.069 0.000 0.874 170 T HN 0.576 nan 8.240 nan 0.000 0.466 171 F N 1.790 121.699 119.950 -0.069 0.000 2.293 171 F HA 0.186 4.713 4.527 0.001 0.000 0.297 171 F C 2.090 177.871 175.800 -0.033 0.000 1.089 171 F CA 0.791 58.763 58.000 -0.047 0.000 1.377 171 F CB -0.172 38.812 39.000 -0.025 0.000 1.051 171 F HN -0.095 nan 8.300 nan 0.000 0.511 172 K N 0.215 120.489 120.400 -0.210 0.000 2.044 172 K HA -0.169 4.152 4.320 0.001 0.000 0.210 172 K C 1.961 178.370 176.600 -0.317 0.000 1.049 172 K CA 1.952 58.061 56.287 -0.297 0.000 0.927 172 K CB -0.402 32.048 32.500 -0.084 0.000 0.713 172 K HN 0.243 nan 8.250 nan 0.000 0.443 173 V N 1.523 121.310 119.914 -0.212 0.000 2.237 173 V HA -0.278 3.843 4.120 0.001 0.000 0.245 173 V C 2.267 178.238 176.094 -0.205 0.000 1.046 173 V CA 1.787 63.984 62.300 -0.172 0.000 1.007 173 V CB -0.518 31.228 31.823 -0.128 0.000 0.638 173 V HN 0.293 nan 8.190 nan 0.000 0.445 174 L N -0.295 120.789 121.223 -0.230 0.000 2.083 174 L HA -0.178 4.162 4.340 0.001 0.000 0.209 174 L C 2.768 179.531 176.870 -0.178 0.000 1.083 174 L CA 1.769 56.526 54.840 -0.140 0.000 0.752 174 L CB -0.648 41.342 42.059 -0.115 0.000 0.899 174 L HN 0.285 nan 8.230 nan 0.000 0.433 175 R N 0.384 120.570 120.500 -0.522 0.000 2.096 175 R HA -0.160 4.181 4.340 0.001 0.000 0.235 175 R C 1.914 177.907 176.300 -0.513 0.000 1.127 175 R CA 1.570 57.260 56.100 -0.683 0.000 0.968 175 R CB -0.074 29.525 30.300 -1.168 0.000 0.861 175 R HN 0.430 nan 8.270 nan 0.000 0.440 176 N N -0.049 118.446 118.700 -0.341 0.000 2.354 176 N HA -0.086 4.655 4.740 0.001 0.000 0.179 176 N C 1.739 177.178 175.510 -0.118 0.000 1.021 176 N CA 0.855 53.791 53.050 -0.191 0.000 0.887 176 N CB -0.033 38.395 38.487 -0.099 0.000 0.974 176 N HN 0.050 nan 8.380 nan 0.000 0.437 177 V N 1.051 120.914 119.914 -0.085 0.000 2.307 177 V HA -0.175 3.946 4.120 0.001 0.000 0.245 177 V C 2.212 178.322 176.094 0.027 0.000 1.045 177 V CA 1.679 63.993 62.300 0.023 0.000 1.024 177 V CB -0.872 31.021 31.823 0.116 0.000 0.651 177 V HN 0.299 nan 8.190 nan 0.000 0.449 178 T N 0.135 114.634 114.554 -0.091 0.000 2.708 178 T HA -0.172 4.179 4.350 0.001 0.000 0.266 178 T C 1.966 176.485 174.700 -0.303 0.000 1.037 178 T CA 1.720 63.631 62.100 -0.315 0.000 1.146 178 T CB -0.235 68.254 68.868 -0.631 0.000 0.865 178 T HN 0.270 nan 8.240 nan 0.000 0.435 179 V N 0.877 120.604 119.914 -0.312 0.000 2.255 179 V HA -0.153 3.968 4.120 0.001 0.000 0.247 179 V C 2.588 178.694 176.094 0.021 0.000 1.051 179 V CA 1.493 63.681 62.300 -0.186 0.000 1.018 179 V CB -0.757 30.942 31.823 -0.207 0.000 0.641 179 V HN 0.288 nan 8.190 nan 0.000 0.445 180 V N -0.739 119.198 119.914 0.040 0.000 2.453 180 V HA -0.170 3.951 4.120 0.001 0.000 0.247 180 V C 2.163 178.337 176.094 0.132 0.000 1.048 180 V CA 1.706 64.056 62.300 0.083 0.000 1.049 180 V CB -0.140 31.718 31.823 0.058 0.000 0.672 180 V HN 0.414 nan 8.190 nan 0.000 0.457 181 L N -1.943 119.397 121.223 0.195 0.000 1.988 181 L HA -0.153 4.187 4.340 0.001 0.000 0.207 181 L C 2.444 179.560 176.870 0.411 0.000 1.071 181 L CA 1.969 56.975 54.840 0.276 0.000 0.744 181 L CB -0.684 41.602 42.059 0.378 0.000 0.893 181 L HN 0.375 nan 8.230 nan 0.000 0.433 182 W N 0.394 121.763 121.300 0.115 0.000 2.338 182 W HA -0.173 4.488 4.660 0.001 0.000 0.304 182 W C 2.922 179.528 176.519 0.144 0.000 1.212 182 W CA 1.208 58.612 57.345 0.099 0.000 1.264 182 W CB -1.180 28.231 29.460 -0.082 0.000 1.142 182 W HN 0.044 nan 8.180 nan 0.000 0.512 183 S N 0.015 115.906 115.700 0.318 0.000 2.400 183 S HA -0.181 4.289 4.470 0.001 0.000 0.232 183 S C 2.006 176.721 174.600 0.192 0.000 1.025 183 S CA 1.432 59.759 58.200 0.212 0.000 0.993 183 S CB -0.745 62.550 63.200 0.158 0.000 0.808 183 S HN 0.276 nan 8.310 nan 0.000 0.478 184 A N 0.242 123.159 122.820 0.162 0.000 1.969 184 A HA -0.033 4.288 4.320 0.001 0.000 0.218 184 A C 1.773 179.377 177.584 0.033 0.000 1.169 184 A CA 1.038 53.102 52.037 0.044 0.000 0.635 184 A CB -0.802 18.158 19.000 -0.067 0.000 0.810 184 A HN 0.515 nan 8.150 nan 0.000 0.445 185 Y N 0.668 120.998 120.300 0.050 0.000 2.081 185 Y HA -0.164 4.387 4.550 0.001 0.000 0.280 185 Y C -0.042 176.016 175.900 0.264 0.000 1.163 185 Y CA 2.422 60.585 58.100 0.106 0.000 1.135 185 Y CB -1.281 37.081 38.460 -0.163 0.000 0.970 185 Y HN 0.331 nan 8.280 nan 0.000 0.498 186 P HA -0.100 nan 4.420 nan 0.000 0.222 186 P C 1.540 179.238 177.300 0.663 0.000 1.147 186 P CA 1.373 64.785 63.100 0.519 0.000 0.790 186 P CB -0.016 31.837 31.700 0.255 0.000 0.780 187 V N -0.122 120.035 119.914 0.405 0.000 2.488 187 V HA -0.142 3.979 4.120 0.001 0.000 0.246 187 V C 2.745 178.969 176.094 0.216 0.000 1.046 187 V CA 1.385 63.863 62.300 0.297 0.000 1.053 187 V CB -0.998 30.928 31.823 0.172 0.000 0.679 187 V HN -0.051 nan 8.190 nan 0.000 0.458 188 V N -1.193 118.795 119.914 0.122 0.000 2.358 188 V HA -0.267 3.854 4.120 0.001 0.000 0.246 188 V C 2.022 178.230 176.094 0.189 0.000 1.047 188 V CA 2.159 64.419 62.300 -0.068 0.000 1.035 188 V CB -0.799 30.648 31.823 -0.625 0.000 0.658 188 V HN 0.729 nan 8.190 nan 0.000 0.452 189 W N 0.329 121.849 121.300 0.368 0.000 2.318 189 W HA -0.265 4.396 4.660 0.001 0.000 0.313 189 W C 2.268 178.950 176.519 0.271 0.000 1.221 189 W CA 2.025 59.670 57.345 0.501 0.000 1.266 189 W CB -0.329 29.496 29.460 0.608 0.000 1.150 189 W HN 0.178 nan 8.180 nan 0.000 0.496 190 L N 1.278 122.861 121.223 0.600 0.000 2.046 190 L HA -0.185 4.155 4.340 0.001 0.000 0.208 190 L C 2.378 179.320 176.870 0.121 0.000 1.077 190 L CA 2.399 57.402 54.840 0.273 0.000 0.747 190 L CB -1.118 40.997 42.059 0.093 0.000 0.896 190 L HN 0.327 nan 8.230 nan 0.000 0.432 191 I N -3.558 117.074 120.570 0.104 0.000 2.876 191 I HA 0.223 4.393 4.170 0.001 0.000 0.264 191 I C 1.390 177.522 176.117 0.026 0.000 1.204 191 I CA 0.463 61.794 61.300 0.051 0.000 1.485 191 I CB -1.228 36.790 38.000 0.029 0.000 1.103 191 I HN 0.163 nan 8.210 nan 0.000 0.446 192 G N 1.403 110.208 108.800 0.009 0.000 2.611 192 G HA2 0.119 4.080 3.960 0.001 0.000 0.273 192 G HA3 0.119 4.080 3.960 0.001 0.000 0.273 192 G C 1.050 175.938 174.900 -0.020 0.000 1.305 192 G CA 0.355 45.457 45.100 0.004 0.000 1.010 192 G HN 0.416 nan 8.290 nan 0.000 0.509 193 S N -1.579 114.134 115.700 0.022 0.000 2.474 193 S HA -0.077 4.394 4.470 0.001 0.000 0.235 193 S C 1.717 176.354 174.600 0.063 0.000 0.997 193 S CA 1.594 59.832 58.200 0.064 0.000 0.949 193 S CB -0.114 63.141 63.200 0.092 0.000 0.766 193 S HN 0.641 nan 8.310 nan 0.000 0.517 194 E N 1.298 121.379 120.200 -0.199 0.000 2.208 194 E HA 0.153 4.504 4.350 0.001 0.000 0.193 194 E C 1.640 177.713 176.600 -0.879 0.000 0.988 194 E CA 0.887 56.977 56.400 -0.515 0.000 0.828 194 E CB -0.227 28.844 29.700 -1.048 0.000 0.763 194 E HN 0.692 nan 8.360 nan 0.000 0.478 195 G N -0.320 108.043 108.800 -0.729 0.000 3.198 195 G HA2 0.305 4.266 3.960 0.001 0.000 0.203 195 G HA3 0.305 4.266 3.960 0.001 0.000 0.203 195 G C 0.993 176.043 174.900 0.251 0.000 1.950 195 G CA 0.247 45.049 45.100 -0.496 0.000 0.798 195 G HN 0.203 nan 8.290 nan 0.000 0.720 196 A N -0.694 122.327 122.820 0.335 0.000 2.169 196 A HA 0.448 4.769 4.320 0.001 0.000 0.212 196 A C 1.760 179.482 177.584 0.230 0.000 1.153 196 A CA 1.407 53.664 52.037 0.367 0.000 0.756 196 A CB -0.701 18.416 19.000 0.196 0.000 0.813 196 A HN 2.162 nan 8.150 nan 0.000 0.471 197 G N -0.437 108.454 108.800 0.152 0.000 2.333 197 G HA2 -0.241 3.719 3.960 0.001 0.000 0.296 197 G HA3 -0.241 3.719 3.960 0.001 0.000 0.296 197 G C 0.465 175.406 174.900 0.068 0.000 1.059 197 G CA 0.537 45.697 45.100 0.101 0.000 1.050 197 G HN 0.452 nan 8.290 nan 0.000 0.508 198 I N -1.306 119.297 120.570 0.055 0.000 3.035 198 I HA 0.112 4.283 4.170 0.001 0.000 0.271 198 I C 0.860 176.990 176.117 0.022 0.000 1.190 198 I CA 0.596 61.917 61.300 0.035 0.000 1.472 198 I CB 0.443 38.461 38.000 0.030 0.000 1.116 198 I HN 0.147 nan 8.210 nan 0.000 0.443 199 V N 2.074 121.999 119.914 0.020 0.000 2.540 199 V HA 0.357 4.478 4.120 0.001 0.000 0.302 199 V C -2.322 173.786 176.094 0.024 0.000 1.035 199 V CA -1.754 60.551 62.300 0.009 0.000 0.873 199 V CB 1.394 33.208 31.823 -0.014 0.000 0.992 199 V HN -0.058 nan 8.190 nan 0.000 0.428 200 P HA 0.139 nan 4.420 nan 0.000 0.272 200 P C 0.791 178.132 177.300 0.068 0.000 1.240 200 P CA -0.440 62.688 63.100 0.048 0.000 0.791 200 P CB 0.674 32.403 31.700 0.049 0.000 0.978 201 L N 2.775 124.053 121.223 0.093 0.000 2.089 201 L HA -0.257 4.084 4.340 0.001 0.000 0.213 201 L C 1.630 178.597 176.870 0.161 0.000 1.079 201 L CA 2.409 57.333 54.840 0.140 0.000 0.758 201 L CB -1.625 40.527 42.059 0.155 0.000 0.891 201 L HN 0.513 nan 8.230 nan 0.000 0.433 202 N N -1.607 117.186 118.700 0.156 0.000 2.300 202 N HA -0.148 4.593 4.740 0.001 0.000 0.179 202 N C 1.583 177.189 175.510 0.161 0.000 1.016 202 N CA 1.283 54.469 53.050 0.226 0.000 0.876 202 N CB -0.315 38.309 38.487 0.228 0.000 0.979 202 N HN 0.259 nan 8.380 nan 0.000 0.432 203 I N 1.211 121.816 120.570 0.058 0.000 2.406 203 I HA -0.084 4.086 4.170 0.001 0.000 0.249 203 I C 2.457 178.506 176.117 -0.114 0.000 1.122 203 I CA 0.851 62.111 61.300 -0.067 0.000 1.431 203 I CB -1.362 36.608 38.000 -0.051 0.000 1.087 203 I HN 0.399 nan 8.210 nan 0.000 0.424 204 E N 1.084 121.268 120.200 -0.028 0.000 2.070 204 E HA -0.238 4.112 4.350 0.001 0.000 0.197 204 E C 1.960 178.594 176.600 0.056 0.000 1.004 204 E CA 2.351 58.744 56.400 -0.012 0.000 0.805 204 E CB 0.149 29.923 29.700 0.123 0.000 0.744 204 E HN 0.386 nan 8.360 nan 0.000 0.451 205 T N 1.723 116.351 114.554 0.123 0.000 2.833 205 T HA -0.159 4.192 4.350 0.001 0.000 0.269 205 T C 1.791 176.505 174.700 0.024 0.000 1.054 205 T CA 1.100 63.290 62.100 0.149 0.000 1.135 205 T CB -0.246 68.713 68.868 0.152 0.000 0.869 205 T HN 0.149 nan 8.240 nan 0.000 0.466 206 L N 0.991 122.052 121.223 -0.270 0.000 2.046 206 L HA 0.063 4.404 4.340 0.001 0.000 0.208 206 L C 2.080 178.725 176.870 -0.375 0.000 1.077 206 L CA 1.610 56.059 54.840 -0.651 0.000 0.747 206 L CB -0.746 40.629 42.059 -1.140 0.000 0.896 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 L N -1.668 119.364 121.223 -0.319 0.000 2.056 207 L HA -0.190 4.151 4.340 0.001 0.000 0.207 207 L C 2.456 179.166 176.870 -0.268 0.000 1.078 207 L CA 1.180 55.822 54.840 -0.331 0.000 0.749 207 L CB -0.645 41.155 42.059 -0.432 0.000 0.901 207 L HN 0.203 nan 8.230 nan 0.000 0.433 208 F N -0.888 119.029 119.950 -0.055 0.000 2.186 208 F HA -0.226 4.302 4.527 0.001 0.000 0.299 208 F C 2.564 178.441 175.800 0.128 0.000 1.090 208 F CA 1.174 59.202 58.000 0.046 0.000 1.307 208 F CB -0.484 38.628 39.000 0.186 0.000 1.019 208 F HN 0.041 nan 8.300 nan 0.000 0.489 209 M N -0.330 119.441 119.600 0.285 0.000 2.117 209 M HA -0.161 4.320 4.480 0.001 0.000 0.262 209 M C 2.140 178.478 176.300 0.063 0.000 1.065 209 M CA 1.506 56.937 55.300 0.218 0.000 1.114 209 M CB -0.472 32.229 32.600 0.167 0.000 1.361 209 M HN 0.025 nan 8.290 nan 0.000 0.408 210 V N 1.107 121.004 119.914 -0.029 0.000 2.407 210 V HA -0.289 3.832 4.120 0.001 0.000 0.248 210 V C 2.461 178.546 176.094 -0.016 0.000 1.055 210 V CA 1.463 63.730 62.300 -0.055 0.000 1.049 210 V CB -0.641 31.108 31.823 -0.123 0.000 0.662 210 V HN 0.472 nan 8.190 nan 0.000 0.455 211 L N -0.540 120.663 121.223 -0.035 0.000 2.027 211 L HA -0.154 4.186 4.340 0.001 0.000 0.206 211 L C 2.385 179.347 176.870 0.153 0.000 1.074 211 L CA 1.564 56.384 54.840 -0.033 0.000 0.745 211 L CB -0.755 41.087 42.059 -0.363 0.000 0.898 211 L HN 0.284 nan 8.230 nan 0.000 0.433 212 D N -0.179 120.380 120.400 0.265 0.000 2.104 212 D HA -0.165 4.475 4.640 0.001 0.000 0.194 212 D C 2.303 178.715 176.300 0.187 0.000 0.994 212 D CA 1.306 55.506 54.000 0.333 0.000 0.830 212 D CB -0.200 40.870 40.800 0.450 0.000 0.959 212 D HN 0.093 nan 8.370 nan 0.000 0.452 213 V N 0.636 120.608 119.914 0.096 0.000 2.515 213 V HA -0.169 3.952 4.120 0.001 0.000 0.250 213 V C 2.440 178.602 176.094 0.113 0.000 1.058 213 V CA 1.437 63.777 62.300 0.068 0.000 1.064 213 V CB -0.392 31.437 31.823 0.010 0.000 0.675 213 V HN 0.119 nan 8.190 nan 0.000 0.461 214 S N 0.556 116.322 115.700 0.110 0.000 2.368 214 S HA -0.115 4.356 4.470 0.001 0.000 0.224 214 S C 2.176 176.896 174.600 0.199 0.000 1.029 214 S CA 1.432 59.710 58.200 0.130 0.000 0.988 214 S CB -0.374 62.885 63.200 0.099 0.000 0.838 214 S HN 0.651 nan 8.310 nan 0.000 0.462 215 A N 1.269 124.211 122.820 0.202 0.000 1.970 215 A HA 0.059 4.380 4.320 0.001 0.000 0.216 215 A C 1.976 179.683 177.584 0.205 0.000 1.170 215 A CA 0.921 53.082 52.037 0.206 0.000 0.645 215 A CB -0.148 18.947 19.000 0.158 0.000 0.816 215 A HN 0.378 nan 8.150 nan 0.000 0.447 216 K N -0.542 119.982 120.400 0.208 0.000 2.035 216 K HA 0.064 4.385 4.320 0.001 0.000 0.213 216 K C 1.885 178.664 176.600 0.297 0.000 1.027 216 K CA 1.173 57.595 56.287 0.225 0.000 0.950 216 K CB -0.499 32.129 32.500 0.213 0.000 0.790 216 K HN 0.140 nan 8.250 nan 0.000 0.448 217 V N 1.225 121.317 119.914 0.297 0.000 2.295 217 V HA -0.181 3.940 4.120 0.001 0.000 0.246 217 V C 2.350 178.650 176.094 0.343 0.000 1.049 217 V CA 2.243 64.777 62.300 0.389 0.000 1.024 217 V CB -1.207 30.759 31.823 0.239 0.000 0.648 217 V HN 0.646 nan 8.190 nan 0.000 0.447 218 G N -0.621 108.323 108.800 0.240 0.000 2.446 218 G HA2 -0.339 3.622 3.960 0.001 0.000 0.217 218 G HA3 -0.339 3.622 3.960 0.001 0.000 0.217 218 G C 1.593 176.631 174.900 0.229 0.000 1.168 218 G CA 1.148 46.366 45.100 0.197 0.000 0.771 218 G HN 0.488 nan 8.290 nan 0.000 0.551 219 F N 2.297 122.322 119.950 0.124 0.000 2.134 219 F HA 0.022 4.550 4.527 0.001 0.000 0.299 219 F C 2.571 178.415 175.800 0.074 0.000 1.097 219 F CA 1.762 59.819 58.000 0.096 0.000 1.264 219 F CB -0.339 38.731 39.000 0.117 0.000 1.001 219 F HN 0.118 nan 8.300 nan 0.000 0.479 220 G N 0.478 109.419 108.800 0.235 0.000 2.422 220 G HA2 -0.177 3.784 3.960 0.001 0.000 0.218 220 G HA3 -0.177 3.784 3.960 0.001 0.000 0.218 220 G C 1.750 176.707 174.900 0.095 0.000 1.140 220 G CA 0.859 45.961 45.100 0.003 0.000 0.775 220 G HN 0.429 nan 8.290 nan 0.000 0.545 221 L N 0.106 121.516 121.223 0.312 0.000 2.093 221 L HA -0.006 4.335 4.340 0.001 0.000 0.208 221 L C 2.838 179.761 176.870 0.088 0.000 1.085 221 L CA 0.574 55.590 54.840 0.294 0.000 0.755 221 L CB -0.329 41.856 42.059 0.209 0.000 0.904 221 L HN 0.227 nan 8.230 nan 0.000 0.435 222 I N -0.304 120.252 120.570 -0.024 0.000 2.076 222 I HA -0.350 3.821 4.170 0.001 0.000 0.237 222 I C 2.564 178.565 176.117 -0.193 0.000 1.059 222 I CA 1.344 62.567 61.300 -0.128 0.000 1.317 222 I CB -0.398 37.464 38.000 -0.230 0.000 1.037 222 I HN 0.235 nan 8.210 nan 0.000 0.398 223 L N 1.012 122.038 121.223 -0.327 0.000 2.042 223 L HA -0.174 4.166 4.340 0.001 0.000 0.210 223 L C 2.105 178.816 176.870 -0.265 0.000 1.076 223 L CA 1.894 56.523 54.840 -0.352 0.000 0.749 223 L CB -0.507 41.300 42.059 -0.420 0.000 0.893 223 L HN 0.173 nan 8.230 nan 0.000 0.432 224 L N -0.763 120.348 121.223 -0.186 0.000 2.599 224 L HA 0.039 4.380 4.340 0.001 0.000 0.230 224 L C 2.062 178.912 176.870 -0.032 0.000 1.141 224 L CA -0.123 54.605 54.840 -0.187 0.000 0.877 224 L CB -0.489 41.462 42.059 -0.181 0.000 1.009 224 L HN 0.192 nan 8.230 nan 0.000 0.447 225 R N -0.199 120.289 120.500 -0.020 0.000 2.246 225 R HA 0.103 4.444 4.340 0.001 0.000 0.199 225 R C 1.140 177.440 176.300 0.001 0.000 0.984 225 R CA 0.140 56.252 56.100 0.021 0.000 1.015 225 R CB -0.095 30.214 30.300 0.014 0.000 0.930 225 R HN 0.229 nan 8.270 nan 0.000 0.475 226 S N 0.223 115.892 115.700 -0.052 0.000 2.586 226 S HA 0.210 4.680 4.470 0.001 0.000 0.274 226 S C 0.800 175.409 174.600 0.015 0.000 1.281 226 S CA -0.531 57.640 58.200 -0.050 0.000 1.035 226 S CB 1.977 65.106 63.200 -0.117 0.000 0.962 226 S HN 0.085 nan 8.310 nan 0.000 0.512 227 R N 2.410 122.937 120.500 0.045 0.000 2.334 227 R HA 0.388 4.729 4.340 0.001 0.000 0.220 227 R C 1.783 178.143 176.300 0.101 0.000 0.917 227 R CA 0.677 56.867 56.100 0.151 0.000 1.073 227 R CB -0.657 29.683 30.300 0.066 0.000 1.056 227 R HN 0.791 nan 8.270 nan 0.000 0.506 228 A N 0.752 123.560 122.820 -0.020 0.000 2.125 228 A HA -0.117 4.204 4.320 0.001 0.000 0.219 228 A C 1.875 179.361 177.584 -0.164 0.000 1.156 228 A CA 1.272 53.264 52.037 -0.075 0.000 0.671 228 A CB -0.644 18.289 19.000 -0.112 0.000 0.794 228 A HN 0.585 nan 8.150 nan 0.000 0.459 229 I N -5.245 115.163 120.570 -0.270 0.000 2.876 229 I HA 0.211 4.382 4.170 0.001 0.000 0.264 229 I C 0.361 176.356 176.117 -0.203 0.000 1.204 229 I CA -0.030 60.941 61.300 -0.548 0.000 1.485 229 I CB -0.139 37.385 38.000 -0.794 0.000 1.103 229 I HN 0.034 nan 8.210 nan 0.000 0.446 230 F N 2.511 122.450 119.950 -0.018 0.000 2.389 230 F HA 0.576 5.104 4.527 0.001 0.000 0.337 230 F C 1.550 177.379 175.800 0.048 0.000 1.112 230 F CA -0.078 57.954 58.000 0.052 0.000 1.192 230 F CB 0.760 39.784 39.000 0.039 0.000 1.185 230 F HN -0.041 nan 8.300 nan 0.000 0.552 231 G N 0.000 108.947 108.800 0.245 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.190 45.100 0.150 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925