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 1g0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKGNV KAAWGKVGGH AAEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGA KVAAALTKAV EHLDDLPGAL SELSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA SHLPSDFTPA VHASLDKFLA NVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 L N 5.727 126.957 121.223 0.012 0.000 2.350 2 L HA 0.742 5.083 4.340 0.001 0.000 0.275 2 L C 0.975 177.847 176.870 0.004 0.000 1.099 2 L CA 0.207 55.057 54.840 0.018 0.000 0.808 2 L CB 1.760 43.839 42.059 0.035 0.000 1.149 2 L HN 0.945 nan 8.230 nan 0.000 0.442 3 S N 1.408 117.109 115.700 0.001 0.000 2.713 3 S HA 0.505 4.976 4.470 0.001 0.000 0.277 3 S C 0.976 175.570 174.600 -0.009 0.000 1.168 3 S CA -0.183 58.014 58.200 -0.006 0.000 0.994 3 S CB 1.457 64.653 63.200 -0.007 0.000 1.054 3 S HN 0.656 nan 8.310 nan 0.000 0.555 4 A N 0.141 122.954 122.820 -0.011 0.000 2.014 4 A HA 0.316 4.636 4.320 0.001 0.000 0.218 4 A C 2.209 179.783 177.584 -0.017 0.000 1.163 4 A CA 1.264 53.292 52.037 -0.015 0.000 0.652 4 A CB -1.481 17.510 19.000 -0.014 0.000 0.808 4 A HN 1.190 nan 8.150 nan 0.000 0.449 5 A N 0.014 122.825 122.820 -0.015 0.000 1.929 5 A HA -0.101 4.220 4.320 0.001 0.000 0.216 5 A C 1.737 179.309 177.584 -0.020 0.000 1.176 5 A CA 1.574 53.601 52.037 -0.017 0.000 0.628 5 A CB -0.391 18.599 19.000 -0.016 0.000 0.816 5 A HN 0.421 nan 8.150 nan 0.000 0.444 6 D N 0.172 120.562 120.400 -0.016 0.000 2.097 6 D HA -0.136 4.504 4.640 0.001 0.000 0.195 6 D C 1.899 178.179 176.300 -0.034 0.000 0.989 6 D CA 1.485 55.477 54.000 -0.013 0.000 0.827 6 D CB -0.240 40.563 40.800 0.005 0.000 0.966 6 D HN 0.474 nan 8.370 nan 0.000 0.456 7 K N 0.267 120.645 120.400 -0.037 0.000 2.057 7 K HA -0.049 4.271 4.320 0.001 0.000 0.207 7 K C 2.195 178.755 176.600 -0.066 0.000 1.049 7 K CA 1.152 57.401 56.287 -0.063 0.000 0.931 7 K CB -0.330 32.141 32.500 -0.047 0.000 0.714 7 K HN 0.094 nan 8.250 nan 0.000 0.440 8 G N 1.670 110.444 108.800 -0.043 0.000 2.446 8 G HA2 -0.284 3.676 3.960 0.001 0.000 0.217 8 G HA3 -0.284 3.676 3.960 0.001 0.000 0.217 8 G C 1.356 176.238 174.900 -0.030 0.000 1.168 8 G CA 0.892 45.973 45.100 -0.032 0.000 0.771 8 G HN 0.188 nan 8.290 nan 0.000 0.551 9 N N 0.321 119.001 118.700 -0.032 0.000 2.120 9 N HA -0.099 4.641 4.740 0.001 0.000 0.188 9 N C 2.385 177.879 175.510 -0.027 0.000 1.024 9 N CA 1.228 54.262 53.050 -0.026 0.000 0.852 9 N CB -0.507 37.962 38.487 -0.030 0.000 1.003 9 N HN 0.205 nan 8.380 nan 0.000 0.424 10 V N 1.765 121.633 119.914 -0.077 0.000 2.270 10 V HA -0.199 3.922 4.120 0.001 0.000 0.245 10 V C 2.192 178.239 176.094 -0.078 0.000 1.043 10 V CA 1.513 63.720 62.300 -0.155 0.000 1.014 10 V CB -0.382 31.191 31.823 -0.417 0.000 0.645 10 V HN 0.300 nan 8.190 nan 0.000 0.447 11 K N 0.397 120.751 120.400 -0.078 0.000 2.063 11 K HA -0.160 4.160 4.320 0.001 0.000 0.208 11 K C 2.308 178.940 176.600 0.054 0.000 1.048 11 K CA 1.592 57.873 56.287 -0.011 0.000 0.928 11 K CB -0.460 32.022 32.500 -0.031 0.000 0.713 11 K HN 0.476 nan 8.250 nan 0.000 0.442 12 A N 1.498 124.338 122.820 0.033 0.000 1.873 12 A HA -0.087 4.233 4.320 0.001 0.000 0.215 12 A C 2.385 180.012 177.584 0.071 0.000 1.186 12 A CA 1.801 53.863 52.037 0.042 0.000 0.616 12 A CB -0.672 18.340 19.000 0.021 0.000 0.823 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 A N -1.759 121.118 122.820 0.095 0.000 1.898 13 A HA -0.155 4.166 4.320 0.001 0.000 0.216 13 A C 2.128 179.817 177.584 0.175 0.000 1.181 13 A CA 1.189 53.307 52.037 0.135 0.000 0.620 13 A CB -0.857 18.240 19.000 0.161 0.000 0.819 13 A HN 0.807 nan 8.150 nan 0.000 0.442 14 W N 0.730 122.035 121.300 0.008 0.000 2.425 14 W HA -0.110 4.550 4.660 0.001 0.000 0.277 14 W C 2.043 178.579 176.519 0.028 0.000 1.231 14 W CA 1.164 58.523 57.345 0.024 0.000 1.248 14 W CB -0.177 29.265 29.460 -0.029 0.000 1.117 14 W HN 0.427 nan 8.180 nan 0.000 0.568 15 G N 0.487 109.355 108.800 0.112 0.000 2.408 15 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 15 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 15 G C 1.587 176.476 174.900 -0.017 0.000 1.150 15 G CA 0.582 45.705 45.100 0.038 0.000 0.776 15 G HN -0.002 nan 8.290 nan 0.000 0.542 16 K N 0.354 120.754 120.400 -0.001 0.000 2.217 16 K HA 0.101 4.421 4.320 0.001 0.000 0.202 16 K C 2.578 179.177 176.600 -0.002 0.000 1.051 16 K CA 0.270 56.565 56.287 0.013 0.000 0.952 16 K CB -0.522 32.007 32.500 0.048 0.000 0.736 16 K HN 0.264 nan 8.250 nan 0.000 0.453 17 V N 0.668 120.519 119.914 -0.106 0.000 2.343 17 V HA -0.187 3.933 4.120 0.001 0.000 0.247 17 V C 1.812 177.764 176.094 -0.236 0.000 1.051 17 V CA 1.699 63.892 62.300 -0.178 0.000 1.036 17 V CB -1.107 30.348 31.823 -0.613 0.000 0.654 17 V HN 0.572 nan 8.190 nan 0.000 0.451 18 G N 0.331 108.967 108.800 -0.274 0.000 2.684 18 G HA2 -0.374 3.587 3.960 0.001 0.000 0.332 18 G HA3 -0.374 3.587 3.960 0.001 0.000 0.332 18 G C 1.111 175.817 174.900 -0.324 0.000 1.306 18 G CA 0.555 45.511 45.100 -0.240 0.000 1.002 18 G HN 0.977 nan 8.290 nan 0.000 0.545 19 G N -1.096 107.463 108.800 -0.401 0.000 2.625 19 G HA2 0.091 4.051 3.960 0.001 0.000 0.214 19 G HA3 0.091 4.051 3.960 0.001 0.000 0.214 19 G C 1.079 175.639 174.900 -0.567 0.000 1.132 19 G CA 1.421 46.256 45.100 -0.441 0.000 0.782 19 G HN 0.810 nan 8.290 nan 0.000 0.538 20 H N -0.058 118.749 119.070 -0.437 0.000 2.529 20 H HA 0.357 4.914 4.556 0.001 0.000 0.277 20 H C 2.408 177.200 175.328 -0.893 0.000 1.004 20 H CA 0.270 55.878 56.048 -0.734 0.000 1.167 20 H CB 0.069 29.147 29.762 -1.140 0.000 1.445 20 H HN 0.349 nan 8.280 nan 0.000 0.554 21 A N 1.647 124.176 122.820 -0.484 0.000 1.884 21 A HA -0.243 4.077 4.320 0.001 0.000 0.219 21 A C 2.685 180.188 177.584 -0.134 0.000 1.197 21 A CA 2.133 53.989 52.037 -0.303 0.000 0.637 21 A CB -0.822 18.102 19.000 -0.127 0.000 0.827 21 A HN 0.444 nan 8.150 nan 0.000 0.450 22 A N -0.636 122.115 122.820 -0.114 0.000 1.902 22 A HA -0.208 4.113 4.320 0.001 0.000 0.217 22 A C 2.092 179.656 177.584 -0.035 0.000 1.181 22 A CA 1.948 53.963 52.037 -0.037 0.000 0.623 22 A CB -0.601 18.377 19.000 -0.037 0.000 0.818 22 A HN 0.736 nan 8.150 nan 0.000 0.443 23 E N -1.323 118.806 120.200 -0.118 0.000 2.051 23 E HA -0.228 4.123 4.350 0.001 0.000 0.192 23 E C 1.804 178.432 176.600 0.047 0.000 0.991 23 E CA 1.498 57.853 56.400 -0.075 0.000 0.799 23 E CB -0.302 29.301 29.700 -0.162 0.000 0.748 23 E HN 0.663 nan 8.360 nan 0.000 0.449 24 Y N 0.237 120.474 120.300 -0.105 0.000 2.242 24 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 24 Y C 2.543 178.435 175.900 -0.013 0.000 1.137 24 Y CA 0.968 59.008 58.100 -0.100 0.000 1.181 24 Y CB -1.297 37.075 38.460 -0.145 0.000 0.989 24 Y HN 0.181 nan 8.280 nan 0.000 0.527 25 G N -0.354 108.545 108.800 0.166 0.000 2.422 25 G HA2 -0.178 3.782 3.960 0.001 0.000 0.218 25 G HA3 -0.178 3.782 3.960 0.001 0.000 0.218 25 G C 1.943 176.899 174.900 0.094 0.000 1.146 25 G CA 1.136 46.318 45.100 0.137 0.000 0.769 25 G HN 0.461 nan 8.290 nan 0.000 0.547 26 A N 0.489 123.360 122.820 0.085 0.000 1.929 26 A HA 0.053 4.373 4.320 0.001 0.000 0.216 26 A C 2.133 179.754 177.584 0.062 0.000 1.176 26 A CA 1.876 53.960 52.037 0.079 0.000 0.628 26 A CB -0.373 18.670 19.000 0.072 0.000 0.816 26 A HN 0.460 nan 8.150 nan 0.000 0.444 27 E N -0.067 120.176 120.200 0.071 0.000 2.106 27 E HA -0.089 4.261 4.350 0.001 0.000 0.192 27 E C 2.112 178.718 176.600 0.010 0.000 0.984 27 E CA 0.873 57.304 56.400 0.052 0.000 0.806 27 E CB -0.218 29.538 29.700 0.094 0.000 0.750 27 E HN 0.531 nan 8.360 nan 0.000 0.458 28 A N 1.096 123.926 122.820 0.017 0.000 1.902 28 A HA -0.161 4.159 4.320 0.001 0.000 0.217 28 A C 2.178 179.705 177.584 -0.095 0.000 1.181 28 A CA 1.093 53.116 52.037 -0.023 0.000 0.623 28 A CB -0.635 18.373 19.000 0.013 0.000 0.818 28 A HN 0.295 nan 8.150 nan 0.000 0.443 29 L N -0.951 120.200 121.223 -0.120 0.000 2.017 29 L HA -0.215 4.125 4.340 0.001 0.000 0.208 29 L C 2.710 179.381 176.870 -0.332 0.000 1.073 29 L CA 1.936 56.574 54.840 -0.336 0.000 0.745 29 L CB -0.538 41.395 42.059 -0.209 0.000 0.894 29 L HN 0.629 nan 8.230 nan 0.000 0.432 30 E N 0.421 120.586 120.200 -0.059 0.000 2.058 30 E HA -0.259 4.091 4.350 0.001 0.000 0.194 30 E C 2.345 178.943 176.600 -0.003 0.000 0.997 30 E CA 1.332 57.761 56.400 0.048 0.000 0.801 30 E CB 0.056 29.778 29.700 0.035 0.000 0.746 30 E HN 0.332 nan 8.360 nan 0.000 0.450 31 R N -0.073 120.397 120.500 -0.051 0.000 2.096 31 R HA -0.131 4.210 4.340 0.001 0.000 0.235 31 R C 2.560 178.830 176.300 -0.050 0.000 1.127 31 R CA 1.672 57.736 56.100 -0.061 0.000 0.968 31 R CB -0.353 29.905 30.300 -0.069 0.000 0.861 31 R HN 0.377 nan 8.270 nan 0.000 0.440 32 M N 0.045 119.607 119.600 -0.065 0.000 2.067 32 M HA -0.163 4.318 4.480 0.001 0.000 0.260 32 M C 1.400 177.746 176.300 0.077 0.000 1.069 32 M CA 1.825 57.140 55.300 0.025 0.000 1.117 32 M CB -0.046 32.451 32.600 -0.172 0.000 1.334 32 M HN 0.009 nan 8.290 nan 0.000 0.407 33 F N 0.518 120.501 119.950 0.055 0.000 2.216 33 F HA -0.134 4.394 4.527 0.001 0.000 0.300 33 F C 2.163 177.974 175.800 0.018 0.000 1.085 33 F CA 1.091 59.113 58.000 0.037 0.000 1.326 33 F CB -0.933 38.059 39.000 -0.013 0.000 1.027 33 F HN 0.175 nan 8.300 nan 0.000 0.497 34 L N -1.408 119.906 121.223 0.152 0.000 2.095 34 L HA -0.139 4.202 4.340 0.001 0.000 0.204 34 L C 2.349 179.173 176.870 -0.076 0.000 1.080 34 L CA 1.034 55.901 54.840 0.045 0.000 0.759 34 L CB -0.407 41.659 42.059 0.012 0.000 0.914 34 L HN 0.024 nan 8.230 nan 0.000 0.439 35 S N -0.730 114.828 115.700 -0.236 0.000 2.425 35 S HA 0.046 4.517 4.470 0.001 0.000 0.225 35 S C 0.172 174.332 174.600 -0.734 0.000 1.024 35 S CA 0.631 58.467 58.200 -0.606 0.000 0.951 35 S CB 0.075 62.700 63.200 -0.959 0.000 0.796 35 S HN 0.199 nan 8.310 nan 0.000 0.498 36 F N 1.182 121.181 119.950 0.082 0.000 2.550 36 F HA 0.400 4.927 4.527 0.001 0.000 0.348 36 F C -2.246 173.633 175.800 0.131 0.000 1.219 36 F CA -2.605 55.449 58.000 0.090 0.000 1.203 36 F CB 0.934 39.980 39.000 0.076 0.000 1.436 36 F HN -0.062 nan 8.300 nan 0.000 0.541 37 P HA -0.139 nan 4.420 nan 0.000 0.223 37 P C 1.455 178.880 177.300 0.207 0.000 1.144 37 P CA 1.375 64.590 63.100 0.192 0.000 0.783 37 P CB -0.267 31.501 31.700 0.113 0.000 0.771 38 T N -3.125 111.562 114.554 0.221 0.000 3.007 38 T HA -0.121 4.230 4.350 0.001 0.000 0.270 38 T C 1.727 176.595 174.700 0.280 0.000 1.107 38 T CA 1.720 63.940 62.100 0.199 0.000 1.118 38 T CB -1.624 67.347 68.868 0.172 0.000 0.889 38 T HN 0.278 nan 8.240 nan 0.000 0.506 39 T N 0.728 115.499 114.554 0.363 0.000 2.867 39 T HA -0.027 4.323 4.350 0.001 0.000 0.268 39 T C 1.841 176.922 174.700 0.634 0.000 1.057 39 T CA 0.834 63.227 62.100 0.487 0.000 1.136 39 T CB -0.466 68.634 68.868 0.386 0.000 0.874 39 T HN 0.386 nan 8.240 nan 0.000 0.466 40 K N 1.319 121.988 120.400 0.449 0.000 2.280 40 K HA -0.061 4.259 4.320 0.001 0.000 0.202 40 K C 2.536 179.244 176.600 0.180 0.000 1.047 40 K CA 1.586 57.985 56.287 0.187 0.000 0.942 40 K CB -0.440 32.060 32.500 0.000 0.000 0.739 40 K HN 0.687 nan 8.250 nan 0.000 0.457 41 T N -2.164 112.488 114.554 0.162 0.000 3.163 41 T HA -0.107 4.244 4.350 0.001 0.000 0.260 41 T C 1.269 175.911 174.700 -0.097 0.000 1.156 41 T CA 0.704 62.803 62.100 -0.002 0.000 1.072 41 T CB -0.219 68.596 68.868 -0.089 0.000 0.937 41 T HN 0.187 nan 8.240 nan 0.000 0.528 42 Y N -0.006 120.352 120.300 0.097 0.000 2.482 42 Y HA 0.426 4.977 4.550 0.001 0.000 0.270 42 Y C 0.190 175.853 175.900 -0.395 0.000 1.152 42 Y CA -0.768 57.255 58.100 -0.129 0.000 1.292 42 Y CB 0.372 38.709 38.460 -0.206 0.000 1.070 42 Y HN 0.260 nan 8.280 nan 0.000 0.528 43 F N 0.324 120.230 119.950 -0.073 0.000 2.577 43 F HA 0.344 4.872 4.527 0.001 0.000 0.342 43 F C -1.898 173.745 175.800 -0.262 0.000 1.479 43 F CA -2.488 55.279 58.000 -0.387 0.000 1.110 43 F CB 0.640 39.206 39.000 -0.723 0.000 1.306 43 F HN -0.138 nan 8.300 nan 0.000 0.554 44 P HA -0.165 nan 4.420 nan 0.000 0.221 44 P C 0.987 178.366 177.300 0.131 0.000 1.150 44 P CA 1.522 64.673 63.100 0.085 0.000 0.800 44 P CB -0.091 31.656 31.700 0.079 0.000 0.787 45 H N -2.907 116.237 119.070 0.123 0.000 2.538 45 H HA 0.278 4.834 4.556 0.001 0.000 0.286 45 H C -0.353 175.161 175.328 0.310 0.000 1.035 45 H CA -0.594 55.553 56.048 0.165 0.000 1.169 45 H CB -0.753 29.094 29.762 0.142 0.000 1.417 45 H HN 0.014 nan 8.280 nan 0.000 0.567 46 F N 1.666 121.456 119.950 -0.267 0.000 2.507 46 F HA 0.245 4.772 4.527 0.001 0.000 0.327 46 F C -0.062 175.653 175.800 -0.142 0.000 1.068 46 F CA -1.835 56.034 58.000 -0.218 0.000 0.965 46 F CB 1.932 40.781 39.000 -0.252 0.000 1.192 46 F HN 0.023 nan 8.300 nan 0.000 0.476 47 D N 2.846 123.224 120.400 -0.038 0.000 2.339 47 D HA 0.290 4.930 4.640 0.001 0.000 0.241 47 D C -0.029 176.246 176.300 -0.042 0.000 1.183 47 D CA 0.104 54.077 54.000 -0.046 0.000 0.859 47 D CB 0.408 41.166 40.800 -0.070 0.000 1.067 47 D HN 0.460 nan 8.370 nan 0.000 0.484 48 L N 2.506 123.690 121.223 -0.065 0.000 2.728 48 L HA 0.239 4.580 4.340 0.001 0.000 0.235 48 L C 0.863 177.716 176.870 -0.029 0.000 1.197 48 L CA -0.399 54.366 54.840 -0.124 0.000 0.992 48 L CB -0.222 41.611 42.059 -0.376 0.000 1.263 48 L HN 0.239 nan 8.230 nan 0.000 0.484 49 S N -0.987 114.710 115.700 -0.006 0.000 2.580 49 S HA 0.047 4.518 4.470 0.001 0.000 0.261 49 S C 0.380 175.056 174.600 0.127 0.000 1.366 49 S CA -0.315 57.900 58.200 0.025 0.000 0.996 49 S CB 0.118 63.314 63.200 -0.006 0.000 0.902 49 S HN 0.340 nan 8.310 nan 0.000 0.566 50 H N 0.135 119.207 119.070 0.004 0.000 2.964 50 H HA 0.220 4.777 4.556 0.001 0.000 0.328 50 H C 1.512 176.849 175.328 0.014 0.000 1.030 50 H CA 0.335 56.393 56.048 0.016 0.000 1.445 50 H CB 0.136 29.905 29.762 0.011 0.000 1.449 50 H HN 1.001 nan 8.280 nan 0.000 0.581 51 G N 3.287 112.163 108.800 0.126 0.000 2.233 51 G HA2 -0.345 3.615 3.960 0.001 0.000 0.270 51 G HA3 -0.345 3.615 3.960 0.001 0.000 0.270 51 G C 0.173 175.104 174.900 0.053 0.000 1.011 51 G CA 0.388 45.532 45.100 0.073 0.000 0.762 51 G HN 0.594 nan 8.290 nan 0.000 0.511 52 S N -0.191 115.539 115.700 0.050 0.000 2.558 52 S HA 0.379 4.849 4.470 0.001 0.000 0.293 52 S C 1.776 176.373 174.600 -0.004 0.000 1.292 52 S CA 0.388 58.591 58.200 0.005 0.000 1.063 52 S CB 1.488 64.674 63.200 -0.023 0.000 0.831 52 S HN 1.414 nan 8.310 nan 0.000 0.499 53 A N 2.456 125.259 122.820 -0.028 0.000 2.067 53 A HA -0.122 4.199 4.320 0.001 0.000 0.219 53 A C 2.118 179.672 177.584 -0.050 0.000 1.158 53 A CA 1.018 53.040 52.037 -0.025 0.000 0.661 53 A CB -0.383 18.601 19.000 -0.027 0.000 0.801 53 A HN 0.857 nan 8.150 nan 0.000 0.452 54 Q N -0.611 119.109 119.800 -0.134 0.000 2.049 54 Q HA -0.094 4.246 4.340 0.001 0.000 0.198 54 Q C 2.167 178.110 176.000 -0.096 0.000 0.971 54 Q CA 1.620 57.241 55.803 -0.303 0.000 0.833 54 Q CB -0.227 28.076 28.738 -0.725 0.000 0.896 54 Q HN 0.499 nan 8.270 nan 0.000 0.434 55 V N 1.927 121.858 119.914 0.029 0.000 2.261 55 V HA -0.291 3.829 4.120 0.001 0.000 0.246 55 V C 2.421 178.636 176.094 0.200 0.000 1.047 55 V CA 1.899 64.339 62.300 0.233 0.000 1.015 55 V CB -0.737 31.221 31.823 0.225 0.000 0.642 55 V HN 0.371 nan 8.190 nan 0.000 0.446 56 K N 0.981 121.449 120.400 0.113 0.000 2.074 56 K HA -0.206 4.115 4.320 0.001 0.000 0.209 56 K C 2.094 178.755 176.600 0.100 0.000 1.048 56 K CA 2.258 58.598 56.287 0.089 0.000 0.926 56 K CB -0.886 31.645 32.500 0.052 0.000 0.713 56 K HN 0.495 nan 8.250 nan 0.000 0.444 57 G N -0.425 108.436 108.800 0.101 0.000 2.421 57 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 57 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 57 G C 1.446 176.461 174.900 0.191 0.000 1.143 57 G CA 0.906 46.074 45.100 0.112 0.000 0.784 57 G HN 0.467 nan 8.290 nan 0.000 0.541 58 H N 0.695 119.868 119.070 0.172 0.000 2.357 58 H HA 0.032 4.589 4.556 0.001 0.000 0.301 58 H C 2.755 178.198 175.328 0.192 0.000 1.082 58 H CA 1.555 57.763 56.048 0.266 0.000 1.342 58 H CB -0.485 29.555 29.762 0.465 0.000 1.389 58 H HN 0.233 nan 8.280 nan 0.000 0.511 59 G N -0.091 108.817 108.800 0.181 0.000 2.469 59 G HA2 -0.316 3.644 3.960 0.001 0.000 0.220 59 G HA3 -0.316 3.644 3.960 0.001 0.000 0.220 59 G C 1.883 176.821 174.900 0.064 0.000 1.136 59 G CA 1.059 46.219 45.100 0.101 0.000 0.759 59 G HN 0.581 nan 8.290 nan 0.000 0.562 60 A N 0.551 123.406 122.820 0.059 0.000 1.898 60 A HA 0.044 4.365 4.320 0.001 0.000 0.216 60 A C 2.313 179.921 177.584 0.040 0.000 1.181 60 A CA 2.024 54.089 52.037 0.047 0.000 0.620 60 A CB -0.319 18.708 19.000 0.045 0.000 0.819 60 A HN 0.370 nan 8.150 nan 0.000 0.442 61 K N -0.524 119.878 120.400 0.004 0.000 2.057 61 K HA -0.038 4.283 4.320 0.001 0.000 0.206 61 K C 1.838 178.429 176.600 -0.015 0.000 1.050 61 K CA 1.342 57.617 56.287 -0.020 0.000 0.935 61 K CB -0.300 32.144 32.500 -0.092 0.000 0.715 61 K HN 0.266 nan 8.250 nan 0.000 0.439 62 V N 1.183 121.065 119.914 -0.053 0.000 2.343 62 V HA -0.278 3.842 4.120 0.001 0.000 0.247 62 V C 2.269 178.424 176.094 0.101 0.000 1.051 62 V CA 2.100 64.409 62.300 0.015 0.000 1.036 62 V CB -0.740 31.093 31.823 0.018 0.000 0.654 62 V HN 0.384 nan 8.190 nan 0.000 0.451 63 A N 0.005 122.910 122.820 0.141 0.000 1.902 63 A HA -0.099 4.221 4.320 0.001 0.000 0.217 63 A C 2.409 180.143 177.584 0.250 0.000 1.181 63 A CA 2.045 54.237 52.037 0.260 0.000 0.623 63 A CB -0.752 18.375 19.000 0.211 0.000 0.818 63 A HN 0.579 nan 8.150 nan 0.000 0.443 64 A N -0.309 122.602 122.820 0.151 0.000 1.969 64 A HA 0.216 4.537 4.320 0.001 0.000 0.218 64 A C 2.427 180.079 177.584 0.113 0.000 1.169 64 A CA 1.848 53.964 52.037 0.131 0.000 0.635 64 A CB -0.806 18.248 19.000 0.089 0.000 0.810 64 A HN 0.997 nan 8.150 nan 0.000 0.445 65 A N -0.319 122.555 122.820 0.089 0.000 1.929 65 A HA 0.057 4.378 4.320 0.001 0.000 0.216 65 A C 2.113 179.721 177.584 0.041 0.000 1.176 65 A CA 1.250 53.324 52.037 0.062 0.000 0.628 65 A CB -0.480 18.555 19.000 0.058 0.000 0.816 65 A HN 0.458 nan 8.150 nan 0.000 0.444 66 L N -0.731 120.513 121.223 0.036 0.000 2.093 66 L HA -0.142 4.198 4.340 0.001 0.000 0.208 66 L C 2.758 179.501 176.870 -0.211 0.000 1.085 66 L CA 1.679 56.460 54.840 -0.098 0.000 0.755 66 L CB -0.845 41.117 42.059 -0.162 0.000 0.904 66 L HN 0.340 nan 8.230 nan 0.000 0.435 67 T N -0.573 113.986 114.554 0.008 0.000 2.708 67 T HA -0.247 4.104 4.350 0.001 0.000 0.266 67 T C 1.918 176.653 174.700 0.057 0.000 1.037 67 T CA 1.430 63.584 62.100 0.089 0.000 1.146 67 T CB -0.115 68.940 68.868 0.312 0.000 0.865 67 T HN 0.233 nan 8.240 nan 0.000 0.435 68 K N 1.006 121.463 120.400 0.094 0.000 2.032 68 K HA -0.103 4.218 4.320 0.001 0.000 0.209 68 K C 2.499 179.213 176.600 0.190 0.000 1.048 68 K CA 1.384 57.755 56.287 0.140 0.000 0.927 68 K CB -0.335 32.207 32.500 0.071 0.000 0.712 68 K HN 0.292 nan 8.250 nan 0.000 0.441 69 A N 0.559 123.441 122.820 0.103 0.000 1.902 69 A HA -0.098 4.222 4.320 0.001 0.000 0.217 69 A C 2.220 179.885 177.584 0.135 0.000 1.181 69 A CA 1.522 53.650 52.037 0.151 0.000 0.623 69 A CB -0.566 18.524 19.000 0.151 0.000 0.818 69 A HN 0.185 nan 8.150 nan 0.000 0.443 70 V N 0.326 120.214 119.914 -0.044 0.000 2.392 70 V HA -0.276 3.845 4.120 0.001 0.000 0.249 70 V C 2.255 178.292 176.094 -0.096 0.000 1.059 70 V CA 2.313 64.477 62.300 -0.226 0.000 1.051 70 V CB -0.853 30.723 31.823 -0.411 0.000 0.658 70 V HN 0.671 nan 8.190 nan 0.000 0.455 71 E N -0.931 119.261 120.200 -0.013 0.000 2.347 71 E HA -0.114 4.236 4.350 0.001 0.000 0.196 71 E C 0.744 177.133 176.600 -0.351 0.000 1.008 71 E CA 0.734 57.067 56.400 -0.112 0.000 0.852 71 E CB -0.014 29.650 29.700 -0.061 0.000 0.783 71 E HN 0.760 nan 8.360 nan 0.000 0.505 72 H N -0.522 118.547 119.070 -0.002 0.000 2.528 72 H HA 0.222 4.779 4.556 0.001 0.000 0.256 72 H C 0.918 176.255 175.328 0.015 0.000 1.204 72 H CA -0.197 55.856 56.048 0.008 0.000 0.955 72 H CB 0.106 29.878 29.762 0.016 0.000 1.817 72 H HN -0.006 nan 8.280 nan 0.000 0.579 73 L N 0.041 121.293 121.223 0.048 0.000 2.263 73 L HA -0.192 4.149 4.340 0.001 0.000 0.216 73 L C 0.987 177.886 176.870 0.048 0.000 1.111 73 L CA 1.397 56.270 54.840 0.056 0.000 0.773 73 L CB 0.043 42.093 42.059 -0.014 0.000 0.906 73 L HN 0.495 nan 8.230 nan 0.000 0.439 74 D N -1.015 119.405 120.400 0.032 0.000 2.339 74 D HA -0.035 4.605 4.640 0.001 0.000 0.217 74 D C 0.179 176.498 176.300 0.032 0.000 1.050 74 D CA 0.547 54.559 54.000 0.021 0.000 0.856 74 D CB 0.398 41.201 40.800 0.005 0.000 0.922 74 D HN 0.248 nan 8.370 nan 0.000 0.518 75 D N 0.314 120.751 120.400 0.061 0.000 3.285 75 D HA 0.088 4.728 4.640 0.001 0.000 0.273 75 D C 1.155 177.482 176.300 0.045 0.000 1.295 75 D CA -0.193 53.835 54.000 0.047 0.000 0.762 75 D CB -0.046 40.794 40.800 0.067 0.000 1.379 75 D HN -0.144 nan 8.370 nan 0.000 0.612 76 L N 0.774 122.005 121.223 0.015 0.000 1.994 76 L HA 0.017 4.357 4.340 0.001 0.000 0.208 76 L C -0.535 176.311 176.870 -0.039 0.000 1.071 76 L CA 1.240 56.078 54.840 -0.005 0.000 0.745 76 L CB -1.372 40.671 42.059 -0.026 0.000 0.892 76 L HN 0.281 nan 8.230 nan 0.000 0.431 77 P HA -0.178 nan 4.420 nan 0.000 0.216 77 P C 1.555 178.897 177.300 0.069 0.000 1.153 77 P CA 2.037 65.011 63.100 -0.211 0.000 0.858 77 P CB -0.272 31.123 31.700 -0.509 0.000 0.789 78 G N -0.082 108.741 108.800 0.038 0.000 2.402 78 G HA2 -0.189 3.772 3.960 0.001 0.000 0.216 78 G HA3 -0.189 3.772 3.960 0.001 0.000 0.216 78 G C 1.716 176.627 174.900 0.018 0.000 1.162 78 G CA 0.983 46.120 45.100 0.061 0.000 0.777 78 G HN 0.362 nan 8.290 nan 0.000 0.539 79 A N 0.174 122.977 122.820 -0.027 0.000 1.969 79 A HA 0.249 4.569 4.320 0.001 0.000 0.218 79 A C 2.050 179.603 177.584 -0.052 0.000 1.169 79 A CA 0.925 52.885 52.037 -0.127 0.000 0.635 79 A CB -0.184 18.726 19.000 -0.150 0.000 0.810 79 A HN 0.354 nan 8.150 nan 0.000 0.445 80 L N -1.165 120.073 121.223 0.025 0.000 2.857 80 L HA 0.182 4.522 4.340 0.001 0.000 0.249 80 L C 2.000 178.944 176.870 0.124 0.000 1.172 80 L CA 0.204 55.080 54.840 0.060 0.000 0.980 80 L CB 0.194 42.278 42.059 0.042 0.000 1.299 80 L HN 0.296 nan 8.230 nan 0.000 0.535 81 S N 0.932 116.720 115.700 0.147 0.000 2.380 81 S HA -0.294 4.176 4.470 0.001 0.000 0.229 81 S C 1.915 176.510 174.600 -0.007 0.000 1.043 81 S CA 2.272 60.525 58.200 0.088 0.000 1.038 81 S CB 0.059 63.283 63.200 0.040 0.000 0.872 81 S HN 0.615 nan 8.310 nan 0.000 0.456 82 E N -0.101 120.109 120.200 0.017 0.000 2.106 82 E HA -0.071 4.279 4.350 0.001 0.000 0.192 82 E C 1.980 178.615 176.600 0.059 0.000 0.984 82 E CA 0.926 57.336 56.400 0.016 0.000 0.806 82 E CB -0.100 29.611 29.700 0.020 0.000 0.750 82 E HN 0.529 nan 8.360 nan 0.000 0.458 83 L N 0.352 121.641 121.223 0.109 0.000 2.240 83 L HA -0.072 4.269 4.340 0.001 0.000 0.211 83 L C 2.447 179.490 176.870 0.287 0.000 1.106 83 L CA 0.667 55.641 54.840 0.224 0.000 0.793 83 L CB -0.100 42.091 42.059 0.219 0.000 0.927 83 L HN 0.118 nan 8.230 nan 0.000 0.446 84 S N -0.430 115.370 115.700 0.166 0.000 2.368 84 S HA -0.204 4.267 4.470 0.001 0.000 0.224 84 S C 1.594 176.253 174.600 0.099 0.000 1.029 84 S CA 1.310 59.596 58.200 0.144 0.000 0.988 84 S CB -0.305 62.971 63.200 0.126 0.000 0.838 84 S HN 0.421 nan 8.310 nan 0.000 0.462 85 D N 1.512 121.925 120.400 0.021 0.000 2.104 85 D HA -0.113 4.527 4.640 0.001 0.000 0.194 85 D C 1.886 178.224 176.300 0.064 0.000 0.994 85 D CA 0.850 54.853 54.000 0.004 0.000 0.830 85 D CB -0.399 40.366 40.800 -0.059 0.000 0.959 85 D HN 0.256 nan 8.370 nan 0.000 0.452 86 L N 0.086 121.341 121.223 0.053 0.000 1.976 86 L HA -0.136 4.204 4.340 0.001 0.000 0.209 86 L C 2.196 179.051 176.870 -0.026 0.000 1.071 86 L CA 2.063 56.891 54.840 -0.020 0.000 0.746 86 L CB -1.011 40.991 42.059 -0.095 0.000 0.890 86 L HN 0.110 nan 8.230 nan 0.000 0.432 87 H N -0.782 118.349 119.070 0.101 0.000 2.363 87 H HA 0.123 4.679 4.556 0.001 0.000 0.301 87 H C 2.031 177.436 175.328 0.127 0.000 1.074 87 H CA 1.395 57.526 56.048 0.138 0.000 1.354 87 H CB -0.353 29.571 29.762 0.271 0.000 1.397 87 H HN 0.508 nan 8.280 nan 0.000 0.516 88 A N 0.231 123.183 122.820 0.220 0.000 1.835 88 A HA -0.140 4.180 4.320 0.001 0.000 0.213 88 A C 2.081 179.723 177.584 0.097 0.000 1.210 88 A CA 1.334 53.456 52.037 0.141 0.000 0.605 88 A CB -0.685 18.385 19.000 0.117 0.000 0.860 88 A HN 0.459 nan 8.150 nan 0.000 0.447 89 H N -0.151 118.936 119.070 0.027 0.000 2.307 89 H HA -0.020 4.537 4.556 0.001 0.000 0.303 89 H C 1.895 177.226 175.328 0.005 0.000 1.073 89 H CA 1.736 57.787 56.048 0.005 0.000 1.338 89 H CB 0.134 29.883 29.762 -0.021 0.000 1.389 89 H HN 0.324 nan 8.280 nan 0.000 0.503 90 K N 0.450 120.905 120.400 0.092 0.000 2.005 90 K HA -0.021 4.299 4.320 0.001 0.000 0.206 90 K C 2.472 179.071 176.600 -0.001 0.000 1.044 90 K CA 0.586 56.891 56.287 0.030 0.000 0.942 90 K CB -0.287 32.221 32.500 0.014 0.000 0.727 90 K HN 0.236 nan 8.250 nan 0.000 0.439 91 L N 0.566 121.793 121.223 0.007 0.000 2.179 91 L HA 0.055 4.395 4.340 0.001 0.000 0.208 91 L C 0.363 177.297 176.870 0.107 0.000 1.096 91 L CA 0.230 55.090 54.840 0.034 0.000 0.779 91 L CB -0.232 41.821 42.059 -0.009 0.000 0.922 91 L HN 0.208 nan 8.230 nan 0.000 0.443 92 R N -0.002 120.558 120.500 0.100 0.000 3.267 92 R HA -0.126 4.215 4.340 0.001 0.000 0.254 92 R C -0.573 175.859 176.300 0.220 0.000 0.993 92 R CA -0.070 56.098 56.100 0.113 0.000 0.670 92 R CB -2.462 27.868 30.300 0.050 0.000 1.125 92 R HN 0.110 nan 8.270 nan 0.000 0.434 93 V N 1.512 121.566 119.914 0.233 0.000 2.521 93 V HA -0.014 4.107 4.120 0.001 0.000 0.286 93 V C 1.213 177.435 176.094 0.214 0.000 1.034 93 V CA -0.026 62.369 62.300 0.158 0.000 1.045 93 V CB 1.105 32.876 31.823 -0.087 0.000 0.974 93 V HN 0.186 nan 8.190 nan 0.000 0.480 94 D N 7.072 127.612 120.400 0.234 0.000 2.458 94 D HA 0.070 4.711 4.640 0.001 0.000 0.243 94 D C -1.592 174.821 176.300 0.188 0.000 1.146 94 D CA -1.545 52.565 54.000 0.185 0.000 0.877 94 D CB 1.914 42.826 40.800 0.186 0.000 1.176 94 D HN 0.257 nan 8.370 nan 0.000 0.461 95 P HA -0.137 nan 4.420 nan 0.000 0.223 95 P C 1.392 178.792 177.300 0.168 0.000 1.144 95 P CA 0.691 63.911 63.100 0.200 0.000 0.783 95 P CB 0.089 31.819 31.700 0.049 0.000 0.771 96 V N -3.422 116.547 119.914 0.092 0.000 2.759 96 V HA -0.139 3.981 4.120 0.001 0.000 0.256 96 V C 1.814 177.900 176.094 -0.015 0.000 1.080 96 V CA 1.623 63.939 62.300 0.026 0.000 1.101 96 V CB -1.326 30.503 31.823 0.010 0.000 0.698 96 V HN 0.071 nan 8.190 nan 0.000 0.477 97 N N 0.541 119.237 118.700 -0.005 0.000 2.244 97 N HA -0.031 4.709 4.740 0.001 0.000 0.183 97 N C 1.599 176.989 175.510 -0.199 0.000 1.016 97 N CA 1.697 54.660 53.050 -0.146 0.000 0.866 97 N CB -0.383 37.949 38.487 -0.259 0.000 0.980 97 N HN 0.596 nan 8.380 nan 0.000 0.430 98 F N 1.871 121.749 119.950 -0.120 0.000 2.234 98 F HA -0.016 4.511 4.527 0.001 0.000 0.299 98 F C 2.303 178.042 175.800 -0.102 0.000 1.087 98 F CA 0.944 58.874 58.000 -0.117 0.000 1.340 98 F CB 0.040 38.967 39.000 -0.122 0.000 1.031 98 F HN -0.062 nan 8.300 nan 0.000 0.500 99 K N 0.191 120.624 120.400 0.054 0.000 2.057 99 K HA -0.098 4.222 4.320 0.001 0.000 0.206 99 K C 2.007 178.563 176.600 -0.073 0.000 1.050 99 K CA 1.150 57.431 56.287 -0.010 0.000 0.935 99 K CB -0.387 32.086 32.500 -0.045 0.000 0.715 99 K HN 0.295 nan 8.250 nan 0.000 0.439 100 L N 0.704 121.804 121.223 -0.205 0.000 2.046 100 L HA -0.180 4.160 4.340 0.001 0.000 0.208 100 L C 2.449 179.265 176.870 -0.090 0.000 1.077 100 L CA 0.555 55.167 54.840 -0.380 0.000 0.747 100 L CB -0.460 41.204 42.059 -0.657 0.000 0.896 100 L HN 0.165 nan 8.230 nan 0.000 0.432 101 L N -0.568 120.602 121.223 -0.088 0.000 2.072 101 L HA -0.100 4.240 4.340 0.001 0.000 0.205 101 L C 2.577 179.456 176.870 0.016 0.000 1.079 101 L CA 1.691 56.497 54.840 -0.057 0.000 0.752 101 L CB -0.555 41.420 42.059 -0.140 0.000 0.906 101 L HN 0.059 nan 8.230 nan 0.000 0.436 102 S N -1.048 114.678 115.700 0.042 0.000 2.359 102 S HA -0.282 4.189 4.470 0.001 0.000 0.224 102 S C 1.947 176.622 174.600 0.125 0.000 1.035 102 S CA 1.525 59.775 58.200 0.084 0.000 1.018 102 S CB -0.718 62.533 63.200 0.085 0.000 0.876 102 S HN 0.746 nan 8.310 nan 0.000 0.448 103 H N 1.801 120.896 119.070 0.042 0.000 2.290 103 H HA -0.011 4.546 4.556 0.000 0.000 0.298 103 H C 2.200 177.571 175.328 0.071 0.000 1.087 103 H CA 1.970 58.060 56.048 0.071 0.000 1.291 103 H CB -0.644 29.166 29.762 0.080 0.000 1.369 103 H HN 0.228 nan 8.280 nan 0.000 0.492 104 S N 0.436 116.150 115.700 0.023 0.000 2.387 104 S HA -0.144 4.327 4.470 0.001 0.000 0.230 104 S C 2.265 176.813 174.600 -0.086 0.000 1.035 104 S CA 1.190 59.364 58.200 -0.043 0.000 1.014 104 S CB -0.408 62.821 63.200 0.048 0.000 0.836 104 S HN 0.408 nan 8.310 nan 0.000 0.466 105 L N 1.178 122.387 121.223 -0.022 0.000 2.044 105 L HA -0.014 4.326 4.340 0.001 0.000 0.205 105 L C 2.035 178.882 176.870 -0.038 0.000 1.075 105 L CA 1.450 56.302 54.840 0.021 0.000 0.747 105 L CB -0.632 41.494 42.059 0.112 0.000 0.903 105 L HN 0.360 nan 8.230 nan 0.000 0.435 106 L N -1.024 120.169 121.223 -0.049 0.000 2.083 106 L HA -0.222 4.118 4.340 0.001 0.000 0.209 106 L C 2.533 179.148 176.870 -0.427 0.000 1.083 106 L CA 0.790 55.544 54.840 -0.144 0.000 0.752 106 L CB -0.626 41.444 42.059 0.018 0.000 0.899 106 L HN 0.097 nan 8.230 nan 0.000 0.433 107 V N -0.592 119.090 119.914 -0.388 0.000 2.407 107 V HA -0.262 3.858 4.120 0.001 0.000 0.248 107 V C 2.534 178.409 176.094 -0.364 0.000 1.055 107 V CA 2.257 64.314 62.300 -0.406 0.000 1.049 107 V CB -0.694 30.890 31.823 -0.398 0.000 0.662 107 V HN 0.482 nan 8.190 nan 0.000 0.455 108 T N 0.444 114.829 114.554 -0.281 0.000 2.701 108 T HA -0.095 4.256 4.350 0.001 0.000 0.263 108 T C 1.901 176.409 174.700 -0.319 0.000 1.040 108 T CA 1.503 63.470 62.100 -0.221 0.000 1.147 108 T CB -0.277 68.525 68.868 -0.110 0.000 0.865 108 T HN 0.286 nan 8.240 nan 0.000 0.426 109 L N 0.806 121.812 121.223 -0.362 0.000 2.046 109 L HA -0.085 4.256 4.340 0.001 0.000 0.208 109 L C 3.083 179.627 176.870 -0.545 0.000 1.077 109 L CA 1.264 55.869 54.840 -0.392 0.000 0.747 109 L CB -0.734 41.231 42.059 -0.157 0.000 0.896 109 L HN 0.249 nan 8.230 nan 0.000 0.432 110 A N -0.115 122.156 122.820 -0.916 0.000 1.933 110 A HA -0.234 4.086 4.320 0.001 0.000 0.218 110 A C 2.542 179.867 177.584 -0.431 0.000 1.175 110 A CA 2.034 53.537 52.037 -0.891 0.000 0.628 110 A CB -0.667 17.756 19.000 -0.962 0.000 0.814 110 A HN 0.493 nan 8.150 nan 0.000 0.444 111 S N -1.344 114.100 115.700 -0.427 0.000 2.428 111 S HA -0.157 4.314 4.470 0.001 0.000 0.230 111 S C 1.768 176.100 174.600 -0.446 0.000 1.014 111 S CA 1.255 59.214 58.200 -0.401 0.000 0.957 111 S CB -0.603 62.338 63.200 -0.432 0.000 0.784 111 S HN 0.703 nan 8.310 nan 0.000 0.499 112 H N 0.136 118.999 119.070 -0.345 0.000 2.553 112 H HA 0.392 4.949 4.556 0.001 0.000 0.276 112 H C 0.204 175.409 175.328 -0.205 0.000 0.979 112 H CA 0.533 56.384 56.048 -0.329 0.000 1.268 112 H CB 0.377 29.760 29.762 -0.631 0.000 1.450 112 H HN 0.368 nan 8.280 nan 0.000 0.527 113 L N 2.760 123.940 121.223 -0.073 0.000 2.732 113 L HA 0.204 4.545 4.340 0.001 0.000 0.246 113 L C -1.721 175.175 176.870 0.043 0.000 1.407 113 L CA -1.237 53.611 54.840 0.013 0.000 0.861 113 L CB 1.483 43.578 42.059 0.060 0.000 1.161 113 L HN -0.054 nan 8.230 nan 0.000 0.510 114 P HA -0.115 nan 4.420 nan 0.000 0.218 114 P C 1.121 178.464 177.300 0.071 0.000 1.149 114 P CA 1.183 64.300 63.100 0.028 0.000 0.817 114 P CB 0.366 32.054 31.700 -0.020 0.000 0.785 115 S N -0.572 115.161 115.700 0.055 0.000 2.501 115 S HA 0.005 4.475 4.470 0.001 0.000 0.220 115 S C 1.427 176.065 174.600 0.064 0.000 0.997 115 S CA 0.596 58.827 58.200 0.052 0.000 0.919 115 S CB -0.442 62.778 63.200 0.034 0.000 0.778 115 S HN 0.196 nan 8.310 nan 0.000 0.523 116 D N 0.468 120.920 120.400 0.087 0.000 2.327 116 D HA 0.126 4.767 4.640 0.001 0.000 0.205 116 D C -0.084 176.282 176.300 0.110 0.000 0.989 116 D CA 0.261 54.313 54.000 0.087 0.000 0.873 116 D CB -0.004 40.849 40.800 0.089 0.000 0.955 116 D HN 0.358 nan 8.370 nan 0.000 0.515 117 F N 3.276 123.230 119.950 0.007 0.000 2.659 117 F HA 0.066 4.594 4.527 0.000 0.000 0.360 117 F C 0.896 176.716 175.800 0.032 0.000 1.218 117 F CA -0.422 57.583 58.000 0.008 0.000 1.317 117 F CB -0.282 38.694 39.000 -0.039 0.000 1.697 117 F HN -0.277 nan 8.300 nan 0.000 0.637 118 T N 0.982 115.469 114.554 -0.113 0.000 2.849 118 T HA 0.268 4.618 4.350 0.001 0.000 0.284 118 T C -1.627 172.997 174.700 -0.127 0.000 1.004 118 T CA -1.688 60.372 62.100 -0.067 0.000 1.021 118 T CB 1.383 70.226 68.868 -0.042 0.000 1.013 118 T HN 0.120 nan 8.240 nan 0.000 0.527 119 P HA -0.053 nan 4.420 nan 0.000 0.215 119 P C 1.634 178.886 177.300 -0.080 0.000 1.153 119 P CA 1.572 64.656 63.100 -0.026 0.000 0.853 119 P CB -0.302 31.393 31.700 -0.008 0.000 0.788 120 A N -0.678 122.097 122.820 -0.076 0.000 1.873 120 A HA -0.148 4.173 4.320 0.001 0.000 0.215 120 A C 2.374 179.899 177.584 -0.098 0.000 1.186 120 A CA 1.788 53.781 52.037 -0.073 0.000 0.616 120 A CB -1.668 17.301 19.000 -0.051 0.000 0.823 120 A HN 0.025 nan 8.150 nan 0.000 0.442 121 V N -0.287 119.539 119.914 -0.148 0.000 2.343 121 V HA -0.316 3.805 4.120 0.001 0.000 0.247 121 V C 2.430 178.365 176.094 -0.265 0.000 1.051 121 V CA 2.364 64.550 62.300 -0.189 0.000 1.036 121 V CB -1.042 30.657 31.823 -0.206 0.000 0.654 121 V HN 0.850 nan 8.190 nan 0.000 0.451 122 H N 0.015 118.711 119.070 -0.624 0.000 2.319 122 H HA -0.216 4.340 4.556 0.000 0.000 0.299 122 H C 2.259 177.502 175.328 -0.142 0.000 1.092 122 H CA 1.525 57.223 56.048 -0.583 0.000 1.302 122 H CB 0.083 29.541 29.762 -0.506 0.000 1.373 122 H HN 0.432 nan 8.280 nan 0.000 0.497 123 A N 0.163 122.949 122.820 -0.056 0.000 1.858 123 A HA -0.183 4.138 4.320 0.001 0.000 0.216 123 A C 2.626 180.221 177.584 0.019 0.000 1.190 123 A CA 1.869 53.871 52.037 -0.058 0.000 0.617 123 A CB -0.885 18.065 19.000 -0.082 0.000 0.827 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 S N -0.190 115.517 115.700 0.012 0.000 2.368 124 S HA -0.103 4.367 4.470 0.001 0.000 0.225 124 S C 1.840 176.510 174.600 0.117 0.000 1.030 124 S CA 1.540 59.765 58.200 0.041 0.000 0.999 124 S CB -0.463 62.739 63.200 0.005 0.000 0.844 124 S HN 0.480 nan 8.310 nan 0.000 0.459 125 L N 1.035 122.346 121.223 0.148 0.000 2.093 125 L HA -0.135 4.205 4.340 0.001 0.000 0.208 125 L C 2.350 179.398 176.870 0.297 0.000 1.085 125 L CA 1.401 56.409 54.840 0.279 0.000 0.755 125 L CB -0.528 41.718 42.059 0.310 0.000 0.904 125 L HN 0.295 nan 8.230 nan 0.000 0.435 126 D N 0.122 120.668 120.400 0.243 0.000 2.117 126 D HA -0.206 4.434 4.640 0.001 0.000 0.197 126 D C 2.149 178.525 176.300 0.127 0.000 0.987 126 D CA 1.414 55.535 54.000 0.201 0.000 0.829 126 D CB 0.191 41.107 40.800 0.193 0.000 0.961 126 D HN 0.122 nan 8.370 nan 0.000 0.460 127 K N -0.803 119.666 120.400 0.115 0.000 2.025 127 K HA -0.099 4.222 4.320 0.001 0.000 0.207 127 K C 2.056 178.715 176.600 0.097 0.000 1.049 127 K CA 1.016 57.350 56.287 0.079 0.000 0.933 127 K CB -0.394 32.147 32.500 0.067 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.438 128 F N 2.123 122.075 119.950 0.002 0.000 2.095 128 F HA -0.187 4.340 4.527 0.001 0.000 0.298 128 F C 1.673 177.459 175.800 -0.023 0.000 1.104 128 F CA 1.408 59.396 58.000 -0.020 0.000 1.232 128 F CB -0.344 38.641 39.000 -0.024 0.000 0.987 128 F HN -0.106 nan 8.300 nan 0.000 0.475 129 L N -0.037 121.067 121.223 -0.199 0.000 2.141 129 L HA -0.143 4.198 4.340 0.001 0.000 0.209 129 L C 2.771 179.519 176.870 -0.205 0.000 1.094 129 L CA 1.027 55.691 54.840 -0.294 0.000 0.763 129 L CB -1.129 40.900 42.059 -0.050 0.000 0.908 129 L HN 0.296 nan 8.230 nan 0.000 0.437 130 A N 0.131 122.884 122.820 -0.112 0.000 1.968 130 A HA -0.175 4.145 4.320 0.001 0.000 0.217 130 A C 2.001 179.494 177.584 -0.151 0.000 1.169 130 A CA 1.602 53.580 52.037 -0.099 0.000 0.638 130 A CB -0.613 18.359 19.000 -0.046 0.000 0.812 130 A HN 0.504 nan 8.150 nan 0.000 0.446 131 N N -0.082 118.521 118.700 -0.162 0.000 2.106 131 N HA -0.112 4.629 4.740 0.001 0.000 0.188 131 N C 1.617 176.985 175.510 -0.236 0.000 1.029 131 N CA 1.310 54.261 53.050 -0.165 0.000 0.848 131 N CB -0.202 38.227 38.487 -0.097 0.000 1.007 131 N HN 0.252 nan 8.380 nan 0.000 0.423 132 V N 1.104 120.809 119.914 -0.348 0.000 2.287 132 V HA -0.229 3.891 4.120 0.001 0.000 0.248 132 V C 2.239 178.146 176.094 -0.311 0.000 1.053 132 V CA 1.619 63.710 62.300 -0.348 0.000 1.027 132 V CB -0.547 30.971 31.823 -0.509 0.000 0.646 132 V HN 0.275 nan 8.190 nan 0.000 0.447 133 S N -0.413 115.095 115.700 -0.320 0.000 2.370 133 S HA -0.220 4.250 4.470 0.001 0.000 0.226 133 S C 2.071 176.339 174.600 -0.553 0.000 1.033 133 S CA 1.992 59.901 58.200 -0.486 0.000 1.011 133 S CB -0.448 62.593 63.200 -0.265 0.000 0.852 133 S HN 0.700 nan 8.310 nan 0.000 0.457 134 T N 2.080 116.436 114.554 -0.330 0.000 2.708 134 T HA -0.066 4.285 4.350 0.001 0.000 0.266 134 T C 1.962 176.519 174.700 -0.237 0.000 1.037 134 T CA 1.301 63.249 62.100 -0.254 0.000 1.146 134 T CB -0.462 68.301 68.868 -0.176 0.000 0.865 134 T HN 0.188 nan 8.240 nan 0.000 0.435 135 V N 1.737 121.516 119.914 -0.225 0.000 2.255 135 V HA -0.120 4.000 4.120 0.001 0.000 0.247 135 V C 2.472 178.529 176.094 -0.062 0.000 1.051 135 V CA 1.519 63.727 62.300 -0.153 0.000 1.018 135 V CB -0.681 31.052 31.823 -0.150 0.000 0.641 135 V HN 0.463 nan 8.190 nan 0.000 0.445 136 L N 0.642 121.740 121.223 -0.208 0.000 2.362 136 L HA -0.092 4.249 4.340 0.001 0.000 0.219 136 L C 2.139 178.862 176.870 -0.246 0.000 1.134 136 L CA 1.810 56.524 54.840 -0.210 0.000 0.807 136 L CB -0.846 41.017 42.059 -0.326 0.000 0.927 136 L HN 0.613 nan 8.230 nan 0.000 0.447 137 T N -5.988 108.359 114.554 -0.344 0.000 3.092 137 T HA 0.174 4.524 4.350 0.001 0.000 0.258 137 T C 0.658 175.328 174.700 -0.051 0.000 1.031 137 T CA -0.263 61.711 62.100 -0.210 0.000 0.925 137 T CB 0.387 69.067 68.868 -0.313 0.000 1.036 137 T HN -0.045 nan 8.240 nan 0.000 0.544 138 S N 1.971 117.681 115.700 0.018 0.000 2.489 138 S HA 0.421 4.892 4.470 0.001 0.000 0.291 138 S C -0.103 174.627 174.600 0.217 0.000 1.151 138 S CA -0.909 57.363 58.200 0.119 0.000 1.082 138 S CB 1.000 64.274 63.200 0.123 0.000 1.019 138 S HN 0.319 nan 8.310 nan 0.000 0.492 139 K N 3.349 123.843 120.400 0.156 0.000 2.291 139 K HA 0.164 4.484 4.320 0.001 0.000 0.242 139 K C -0.434 176.222 176.600 0.093 0.000 1.098 139 K CA -0.250 56.091 56.287 0.090 0.000 1.036 139 K CB 0.042 32.617 32.500 0.124 0.000 1.655 139 K HN 0.792 nan 8.250 nan 0.000 0.432 140 Y N 1.191 121.493 120.300 0.003 0.000 2.458 140 Y HA 0.125 4.676 4.550 0.001 0.000 0.256 140 Y C 0.518 176.410 175.900 -0.014 0.000 1.159 140 Y CA -1.105 56.990 58.100 -0.008 0.000 1.261 140 Y CB -0.056 38.395 38.460 -0.015 0.000 1.119 140 Y HN 0.339 nan 8.280 nan 0.000 0.524 141 R N 0.000 120.239 120.500 -0.435 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 55.871 56.100 -0.382 0.000 0.921 141 R CB 0.000 30.166 30.300 -0.223 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535