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 3qjd_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGLGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.001 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 3.647 124.886 121.223 0.027 0.000 2.369 2 L HA 0.579 4.919 4.340 0.000 0.000 0.279 2 L C 1.161 178.046 176.870 0.024 0.000 1.108 2 L CA 0.883 55.747 54.840 0.041 0.000 0.852 2 L CB 0.661 42.762 42.059 0.071 0.000 1.169 2 L HN 1.182 nan 8.230 nan 0.000 0.452 3 S N 5.047 120.758 115.700 0.017 0.000 2.600 3 S HA 0.327 4.797 4.470 0.000 0.000 0.265 3 S C -1.704 172.901 174.600 0.007 0.000 1.325 3 S CA -0.932 57.273 58.200 0.009 0.000 1.002 3 S CB 0.519 63.721 63.200 0.004 0.000 0.921 3 S HN 0.505 nan 8.310 nan 0.000 0.554 4 P HA -0.014 nan 4.420 nan 0.000 0.218 4 P C 1.488 178.786 177.300 -0.003 0.000 1.148 4 P CA 1.761 64.861 63.100 0.000 0.000 0.822 4 P CB -0.258 31.441 31.700 -0.001 0.000 0.784 5 A N -0.168 122.650 122.820 -0.003 0.000 1.930 5 A HA -0.200 4.121 4.320 0.000 0.000 0.217 5 A C 2.006 179.585 177.584 -0.007 0.000 1.175 5 A CA 1.799 53.833 52.037 -0.006 0.000 0.627 5 A CB -1.308 17.688 19.000 -0.007 0.000 0.815 5 A HN 0.080 nan 8.150 nan 0.000 0.443 6 D N 0.124 120.523 120.400 -0.001 0.000 2.104 6 D HA -0.150 4.491 4.640 0.000 0.000 0.194 6 D C 1.911 178.202 176.300 -0.015 0.000 0.994 6 D CA 1.526 55.528 54.000 0.003 0.000 0.830 6 D CB -0.257 40.558 40.800 0.025 0.000 0.959 6 D HN 0.520 nan 8.370 nan 0.000 0.452 7 K N 0.086 120.477 120.400 -0.015 0.000 2.057 7 K HA -0.072 4.248 4.320 0.000 0.000 0.207 7 K C 2.220 178.790 176.600 -0.049 0.000 1.049 7 K CA 1.237 57.500 56.287 -0.039 0.000 0.931 7 K CB -0.245 32.243 32.500 -0.019 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.440 8 T N 1.560 116.097 114.554 -0.028 0.000 2.746 8 T HA -0.109 4.241 4.350 0.000 0.000 0.267 8 T C 1.596 176.283 174.700 -0.022 0.000 1.039 8 T CA 1.405 63.491 62.100 -0.022 0.000 1.142 8 T CB -0.277 68.584 68.868 -0.013 0.000 0.866 8 T HN 0.192 nan 8.240 nan 0.000 0.444 9 N N 0.917 119.605 118.700 -0.021 0.000 2.084 9 N HA -0.063 4.677 4.740 0.000 0.000 0.190 9 N C 1.986 177.485 175.510 -0.018 0.000 1.030 9 N CA 0.794 53.836 53.050 -0.013 0.000 0.849 9 N CB -0.786 37.695 38.487 -0.011 0.000 1.012 9 N HN 0.218 nan 8.380 nan 0.000 0.423 10 V N 1.516 121.388 119.914 -0.069 0.000 2.358 10 V HA -0.179 3.941 4.120 0.000 0.000 0.246 10 V C 2.140 178.180 176.094 -0.090 0.000 1.047 10 V CA 1.462 63.673 62.300 -0.148 0.000 1.035 10 V CB -0.375 31.196 31.823 -0.421 0.000 0.658 10 V HN 0.301 nan 8.190 nan 0.000 0.452 11 K N 0.297 120.649 120.400 -0.080 0.000 2.097 11 K HA -0.101 4.219 4.320 0.000 0.000 0.206 11 K C 2.311 178.933 176.600 0.036 0.000 1.049 11 K CA 1.421 57.696 56.287 -0.020 0.000 0.933 11 K CB -0.387 32.093 32.500 -0.033 0.000 0.717 11 K HN 0.478 nan 8.250 nan 0.000 0.442 12 A N 1.564 124.398 122.820 0.024 0.000 1.873 12 A HA -0.095 4.226 4.320 0.000 0.000 0.215 12 A C 2.390 180.012 177.584 0.064 0.000 1.186 12 A CA 1.803 53.862 52.037 0.036 0.000 0.616 12 A CB -0.731 18.284 19.000 0.024 0.000 0.823 12 A HN 0.317 nan 8.150 nan 0.000 0.442 13 A N -1.570 121.302 122.820 0.087 0.000 1.877 13 A HA -0.187 4.133 4.320 0.000 0.000 0.216 13 A C 2.173 179.859 177.584 0.170 0.000 1.186 13 A CA 1.373 53.488 52.037 0.131 0.000 0.620 13 A CB -0.940 18.157 19.000 0.162 0.000 0.822 13 A HN 0.830 nan 8.150 nan 0.000 0.443 14 W N 0.797 122.093 121.300 -0.006 0.000 2.402 14 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 14 W C 2.034 178.560 176.519 0.012 0.000 1.221 14 W CA 1.217 58.566 57.345 0.007 0.000 1.257 14 W CB -0.277 29.152 29.460 -0.052 0.000 1.120 14 W HN 0.402 nan 8.180 nan 0.000 0.551 15 G N 0.927 109.782 108.800 0.092 0.000 2.450 15 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 15 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 15 G C 1.556 176.420 174.900 -0.061 0.000 1.130 15 G CA 0.651 45.755 45.100 0.007 0.000 0.760 15 G HN 0.121 nan 8.290 nan 0.000 0.557 16 K N 0.290 120.666 120.400 -0.040 0.000 2.296 16 K HA 0.095 4.415 4.320 0.000 0.000 0.200 16 K C 2.477 179.034 176.600 -0.071 0.000 1.048 16 K CA 0.255 56.525 56.287 -0.028 0.000 0.966 16 K CB -0.134 32.380 32.500 0.023 0.000 0.754 16 K HN 0.291 nan 8.250 nan 0.000 0.466 17 V N 0.978 120.760 119.914 -0.220 0.000 2.295 17 V HA -0.189 3.931 4.120 0.000 0.000 0.246 17 V C 1.900 177.780 176.094 -0.357 0.000 1.049 17 V CA 1.873 63.951 62.300 -0.370 0.000 1.024 17 V CB -1.163 30.119 31.823 -0.902 0.000 0.648 17 V HN 0.583 nan 8.190 nan 0.000 0.447 18 G N 0.400 108.986 108.800 -0.356 0.000 2.685 18 G HA2 -0.405 3.555 3.960 0.000 0.000 0.329 18 G HA3 -0.405 3.555 3.960 0.000 0.000 0.329 18 G C 1.175 175.891 174.900 -0.307 0.000 1.271 18 G CA 1.016 45.961 45.100 -0.259 0.000 1.003 18 G HN 1.204 nan 8.290 nan 0.000 0.549 19 A N -0.926 121.689 122.820 -0.341 0.000 2.209 19 A HA 0.174 4.495 4.320 0.000 0.000 0.212 19 A C 1.726 179.006 177.584 -0.506 0.000 1.158 19 A CA 1.816 53.626 52.037 -0.378 0.000 0.742 19 A CB -0.454 18.326 19.000 -0.368 0.000 0.790 19 A HN 0.700 nan 8.150 nan 0.000 0.472 20 H N -0.866 117.911 119.070 -0.489 0.000 2.539 20 H HA 0.257 4.813 4.556 0.000 0.000 0.267 20 H C 2.285 177.121 175.328 -0.820 0.000 0.982 20 H CA 0.571 56.152 56.048 -0.777 0.000 1.146 20 H CB -0.163 28.781 29.762 -1.362 0.000 1.382 20 H HN 0.550 nan 8.280 nan 0.000 0.577 21 A N 1.229 123.772 122.820 -0.461 0.000 1.881 21 A HA -0.240 4.080 4.320 0.000 0.000 0.219 21 A C 2.792 180.315 177.584 -0.103 0.000 1.215 21 A CA 2.119 53.991 52.037 -0.276 0.000 0.648 21 A CB -1.329 17.608 19.000 -0.105 0.000 0.832 21 A HN 0.469 nan 8.150 nan 0.000 0.455 22 G N -0.859 107.892 108.800 -0.082 0.000 2.491 22 G HA2 -0.332 3.629 3.960 0.000 0.000 0.218 22 G HA3 -0.332 3.629 3.960 0.000 0.000 0.218 22 G C 1.506 176.402 174.900 -0.007 0.000 1.180 22 G CA 1.323 46.412 45.100 -0.019 0.000 0.774 22 G HN 0.739 nan 8.290 nan 0.000 0.562 23 E N -0.410 119.757 120.200 -0.054 0.000 2.058 23 E HA -0.184 4.166 4.350 0.000 0.000 0.194 23 E C 2.181 178.872 176.600 0.151 0.000 0.997 23 E CA 1.075 57.488 56.400 0.022 0.000 0.801 23 E CB -0.359 29.347 29.700 0.010 0.000 0.746 23 E HN 0.742 nan 8.360 nan 0.000 0.450 24 Y N -0.379 119.863 120.300 -0.098 0.000 2.242 24 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 24 Y C 2.580 178.482 175.900 0.003 0.000 1.137 24 Y CA 0.083 58.121 58.100 -0.103 0.000 1.181 24 Y CB -0.240 38.118 38.460 -0.169 0.000 0.989 24 Y HN 0.240 nan 8.280 nan 0.000 0.527 25 G N 0.290 109.211 108.800 0.201 0.000 2.421 25 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 25 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 25 G C 1.843 176.796 174.900 0.088 0.000 1.171 25 G CA 1.007 46.203 45.100 0.160 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 A N 0.604 123.468 122.820 0.074 0.000 1.898 26 A HA -0.014 4.306 4.320 0.000 0.000 0.216 26 A C 2.158 179.755 177.584 0.021 0.000 1.181 26 A CA 2.009 54.069 52.037 0.038 0.000 0.620 26 A CB -0.455 18.560 19.000 0.024 0.000 0.819 26 A HN 0.500 nan 8.150 nan 0.000 0.442 27 E N -0.038 120.195 120.200 0.055 0.000 2.077 27 E HA -0.127 4.224 4.350 0.000 0.000 0.193 27 E C 2.111 178.709 176.600 -0.002 0.000 0.989 27 E CA 1.050 57.480 56.400 0.051 0.000 0.800 27 E CB -0.267 29.490 29.700 0.095 0.000 0.746 27 E HN 0.525 nan 8.360 nan 0.000 0.452 28 A N 1.065 123.885 122.820 -0.001 0.000 1.902 28 A HA -0.159 4.162 4.320 0.000 0.000 0.217 28 A C 2.206 179.703 177.584 -0.145 0.000 1.181 28 A CA 1.221 53.234 52.037 -0.040 0.000 0.623 28 A CB -0.676 18.332 19.000 0.013 0.000 0.818 28 A HN 0.315 nan 8.150 nan 0.000 0.443 29 L N -0.909 120.190 121.223 -0.207 0.000 2.017 29 L HA -0.225 4.116 4.340 0.000 0.000 0.208 29 L C 2.682 179.098 176.870 -0.757 0.000 1.073 29 L CA 1.949 56.463 54.840 -0.543 0.000 0.745 29 L CB -0.522 41.286 42.059 -0.417 0.000 0.894 29 L HN 0.611 nan 8.230 nan 0.000 0.432 30 E N 0.358 120.393 120.200 -0.274 0.000 2.085 30 E HA -0.249 4.101 4.350 0.000 0.000 0.194 30 E C 2.358 178.922 176.600 -0.059 0.000 0.994 30 E CA 1.187 57.558 56.400 -0.049 0.000 0.801 30 E CB 0.067 29.822 29.700 0.091 0.000 0.743 30 E HN 0.321 nan 8.360 nan 0.000 0.453 31 R N -0.001 120.453 120.500 -0.077 0.000 2.103 31 R HA -0.178 4.162 4.340 0.000 0.000 0.242 31 R C 2.579 178.858 176.300 -0.036 0.000 1.142 31 R CA 1.916 57.986 56.100 -0.050 0.000 0.960 31 R CB -0.404 29.866 30.300 -0.049 0.000 0.858 31 R HN 0.373 nan 8.270 nan 0.000 0.439 32 M N 0.062 119.611 119.600 -0.086 0.000 2.086 32 M HA -0.169 4.312 4.480 0.000 0.000 0.261 32 M C 1.476 177.836 176.300 0.100 0.000 1.067 32 M CA 1.781 57.108 55.300 0.045 0.000 1.116 32 M CB -0.055 32.470 32.600 -0.125 0.000 1.348 32 M HN 0.008 nan 8.290 nan 0.000 0.407 33 F N 0.777 120.776 119.950 0.081 0.000 2.161 33 F HA -0.187 4.342 4.527 0.002 0.000 0.300 33 F C 2.128 177.952 175.800 0.041 0.000 1.089 33 F CA 1.233 59.269 58.000 0.060 0.000 1.282 33 F CB -1.247 37.758 39.000 0.008 0.000 1.010 33 F HN 0.173 nan 8.300 nan 0.000 0.485 34 L N -1.460 119.865 121.223 0.170 0.000 2.095 34 L HA -0.128 4.212 4.340 0.000 0.000 0.204 34 L C 2.396 179.234 176.870 -0.053 0.000 1.080 34 L CA 1.152 56.028 54.840 0.059 0.000 0.759 34 L CB -0.759 41.317 42.059 0.029 0.000 0.914 34 L HN 0.008 nan 8.230 nan 0.000 0.439 35 S N -0.936 114.659 115.700 -0.175 0.000 2.414 35 S HA 0.057 4.527 4.470 0.000 0.000 0.227 35 S C 0.405 174.564 174.600 -0.735 0.000 1.022 35 S CA 0.793 58.663 58.200 -0.550 0.000 0.958 35 S CB 0.060 62.739 63.200 -0.869 0.000 0.797 35 S HN 0.219 nan 8.310 nan 0.000 0.493 36 F N 0.404 120.410 119.950 0.095 0.000 2.710 36 F HA 0.366 4.893 4.527 -0.000 0.000 0.345 36 F C -2.375 173.509 175.800 0.140 0.000 1.362 36 F CA -1.925 56.136 58.000 0.102 0.000 1.175 36 F CB 1.380 40.438 39.000 0.096 0.000 1.561 36 F HN -0.059 nan 8.300 nan 0.000 0.593 37 P HA -0.174 nan 4.420 nan 0.000 0.219 37 P C 1.819 179.238 177.300 0.199 0.000 1.146 37 P CA 1.613 64.827 63.100 0.189 0.000 0.808 37 P CB -0.100 31.667 31.700 0.111 0.000 0.779 38 T N -3.728 110.948 114.554 0.203 0.000 2.929 38 T HA -0.165 4.185 4.350 0.000 0.000 0.271 38 T C 1.669 176.505 174.700 0.227 0.000 1.085 38 T CA 1.862 64.062 62.100 0.168 0.000 1.125 38 T CB -1.769 67.188 68.868 0.148 0.000 0.874 38 T HN 0.243 nan 8.240 nan 0.000 0.494 39 T N 0.036 114.794 114.554 0.339 0.000 2.962 39 T HA 0.044 4.394 4.350 0.000 0.000 0.270 39 T C 1.754 176.799 174.700 0.575 0.000 1.088 39 T CA 0.608 63.001 62.100 0.489 0.000 1.127 39 T CB -0.461 68.689 68.868 0.470 0.000 0.883 39 T HN 0.475 nan 8.240 nan 0.000 0.493 40 K N 1.391 122.015 120.400 0.374 0.000 2.362 40 K HA -0.037 4.283 4.320 0.000 0.000 0.200 40 K C 2.544 179.229 176.600 0.141 0.000 1.046 40 K CA 1.418 57.833 56.287 0.214 0.000 0.952 40 K CB -0.441 32.081 32.500 0.037 0.000 0.753 40 K HN 0.680 nan 8.250 nan 0.000 0.466 41 T N -1.592 112.984 114.554 0.037 0.000 2.977 41 T HA -0.170 4.180 4.350 0.000 0.000 0.271 41 T C 1.417 175.911 174.700 -0.342 0.000 1.105 41 T CA 0.956 62.945 62.100 -0.185 0.000 1.116 41 T CB -0.318 68.354 68.868 -0.327 0.000 0.878 41 T HN 0.200 nan 8.240 nan 0.000 0.509 42 Y N -0.110 120.168 120.300 -0.037 0.000 2.466 42 Y HA 0.432 4.983 4.550 0.001 0.000 0.272 42 Y C 0.526 176.059 175.900 -0.612 0.000 1.169 42 Y CA -0.925 56.975 58.100 -0.333 0.000 1.285 42 Y CB 0.072 38.254 38.460 -0.463 0.000 1.078 42 Y HN 0.262 nan 8.280 nan 0.000 0.523 43 F N -0.063 119.897 119.950 0.015 0.000 2.818 43 F HA 0.336 4.863 4.527 0.000 0.000 0.369 43 F C -1.750 173.996 175.800 -0.090 0.000 1.327 43 F CA -1.876 56.012 58.000 -0.187 0.000 1.211 43 F CB 0.524 39.238 39.000 -0.477 0.000 1.036 43 F HN -0.119 nan 8.300 nan 0.000 0.510 44 P HA -0.185 nan 4.420 nan 0.000 0.226 44 P C 1.114 178.531 177.300 0.196 0.000 1.153 44 P CA 1.573 64.752 63.100 0.133 0.000 0.777 44 P CB -0.162 31.587 31.700 0.082 0.000 0.794 45 H N -2.642 116.490 119.070 0.102 0.000 2.539 45 H HA 0.237 4.793 4.556 -0.000 0.000 0.269 45 H C 0.174 175.730 175.328 0.379 0.000 0.980 45 H CA -0.671 55.486 56.048 0.181 0.000 1.152 45 H CB -1.025 28.830 29.762 0.156 0.000 1.407 45 H HN 0.124 nan 8.280 nan 0.000 0.564 46 F N 1.672 121.451 119.950 -0.285 0.000 2.422 46 F HA 0.166 4.692 4.527 -0.001 0.000 0.333 46 F C 0.390 176.116 175.800 -0.122 0.000 1.095 46 F CA -1.417 56.451 58.000 -0.220 0.000 1.038 46 F CB 1.534 40.399 39.000 -0.225 0.000 1.156 46 F HN -0.013 nan 8.300 nan 0.000 0.483 47 D N 3.890 124.289 120.400 -0.002 0.000 2.346 47 D HA 0.108 4.748 4.640 0.000 0.000 0.260 47 D C 0.311 176.594 176.300 -0.030 0.000 1.252 47 D CA 0.334 54.319 54.000 -0.024 0.000 0.895 47 D CB 0.722 41.490 40.800 -0.053 0.000 1.097 47 D HN 0.451 nan 8.370 nan 0.000 0.489 48 L N 2.312 123.514 121.223 -0.035 0.000 2.628 48 L HA 0.138 4.478 4.340 0.000 0.000 0.229 48 L C 0.856 177.727 176.870 0.002 0.000 1.137 48 L CA -0.264 54.532 54.840 -0.072 0.000 0.909 48 L CB -0.104 41.796 42.059 -0.265 0.000 1.137 48 L HN 0.206 nan 8.230 nan 0.000 0.470 49 S N -0.704 115.002 115.700 0.010 0.000 2.558 49 S HA -0.076 4.394 4.470 0.000 0.000 0.287 49 S C 0.189 174.835 174.600 0.076 0.000 1.321 49 S CA -0.144 58.085 58.200 0.048 0.000 1.048 49 S CB 0.127 63.346 63.200 0.032 0.000 0.844 49 S HN 0.301 nan 8.310 nan 0.000 0.512 50 H N 0.533 119.620 119.070 0.027 0.000 3.034 50 H HA 0.328 4.884 4.556 0.000 0.000 0.324 50 H C 1.389 176.729 175.328 0.020 0.000 1.015 50 H CA 1.548 57.615 56.048 0.032 0.000 1.429 50 H CB -0.197 29.581 29.762 0.026 0.000 1.429 50 H HN 0.828 nan 8.280 nan 0.000 0.585 51 G N 3.140 111.634 108.800 -0.509 0.000 2.176 51 G HA2 -0.330 3.631 3.960 0.000 0.000 0.253 51 G HA3 -0.330 3.631 3.960 0.000 0.000 0.253 51 G C 0.413 175.222 174.900 -0.150 0.000 0.979 51 G CA 0.440 45.338 45.100 -0.336 0.000 0.641 51 G HN 1.099 nan 8.290 nan 0.000 0.530 52 S N 0.166 115.798 115.700 -0.114 0.000 2.560 52 S HA 0.589 5.059 4.470 0.000 0.000 0.284 52 S C 1.830 176.362 174.600 -0.114 0.000 1.327 52 S CA 0.621 58.762 58.200 -0.097 0.000 1.055 52 S CB 1.556 64.700 63.200 -0.093 0.000 0.868 52 S HN 1.785 nan 8.310 nan 0.000 0.506 53 A N 3.296 126.045 122.820 -0.118 0.000 1.933 53 A HA -0.109 4.212 4.320 0.000 0.000 0.218 53 A C 2.305 179.789 177.584 -0.167 0.000 1.175 53 A CA 1.697 53.665 52.037 -0.115 0.000 0.628 53 A CB -0.908 18.033 19.000 -0.097 0.000 0.814 53 A HN 0.960 nan 8.150 nan 0.000 0.444 54 Q N -0.634 118.989 119.800 -0.295 0.000 2.084 54 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 54 Q C 2.123 177.917 176.000 -0.343 0.000 0.978 54 Q CA 1.713 57.181 55.803 -0.558 0.000 0.844 54 Q CB -0.299 27.703 28.738 -1.227 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.426 55 V N 1.177 120.994 119.914 -0.162 0.000 2.358 55 V HA -0.245 3.875 4.120 0.000 0.000 0.246 55 V C 1.974 178.093 176.094 0.042 0.000 1.047 55 V CA 1.688 64.028 62.300 0.067 0.000 1.035 55 V CB -0.416 31.477 31.823 0.118 0.000 0.658 55 V HN 0.294 nan 8.190 nan 0.000 0.452 56 K N 0.399 120.787 120.400 -0.020 0.000 2.057 56 K HA -0.120 4.200 4.320 0.000 0.000 0.207 56 K C 2.278 178.886 176.600 0.014 0.000 1.049 56 K CA 1.557 57.837 56.287 -0.011 0.000 0.931 56 K CB -0.663 31.814 32.500 -0.039 0.000 0.714 56 K HN 0.549 nan 8.250 nan 0.000 0.440 57 G N 1.674 110.476 108.800 0.002 0.000 2.421 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 57 G C 1.452 176.407 174.900 0.092 0.000 1.171 57 G CA 0.457 45.575 45.100 0.031 0.000 0.775 57 G HN 0.141 nan 8.290 nan 0.000 0.543 58 L N 1.714 123.024 121.223 0.146 0.000 2.046 58 L HA 0.157 4.497 4.340 0.000 0.000 0.208 58 L C 2.797 179.768 176.870 0.168 0.000 1.077 58 L CA 2.236 57.211 54.840 0.225 0.000 0.747 58 L CB -1.043 41.249 42.059 0.388 0.000 0.896 58 L HN 0.176 nan 8.230 nan 0.000 0.432 59 G N -0.640 108.237 108.800 0.128 0.000 2.476 59 G HA2 -0.376 3.584 3.960 0.000 0.000 0.218 59 G HA3 -0.376 3.584 3.960 0.000 0.000 0.218 59 G C 1.723 176.691 174.900 0.113 0.000 1.164 59 G CA 0.988 46.151 45.100 0.106 0.000 0.768 59 G HN 0.459 nan 8.290 nan 0.000 0.560 60 K N 0.605 121.059 120.400 0.090 0.000 2.063 60 K HA -0.113 4.207 4.320 0.000 0.000 0.208 60 K C 2.495 179.163 176.600 0.112 0.000 1.048 60 K CA 1.466 57.803 56.287 0.083 0.000 0.928 60 K CB -0.186 32.346 32.500 0.053 0.000 0.713 60 K HN 0.259 nan 8.250 nan 0.000 0.442 61 K N 0.196 120.668 120.400 0.120 0.000 2.057 61 K HA -0.075 4.245 4.320 0.000 0.000 0.206 61 K C 2.075 178.763 176.600 0.146 0.000 1.050 61 K CA 1.209 57.574 56.287 0.130 0.000 0.935 61 K CB -0.045 32.537 32.500 0.136 0.000 0.715 61 K HN -0.017 nan 8.250 nan 0.000 0.439 62 V N 1.682 121.690 119.914 0.156 0.000 2.332 62 V HA -0.282 3.838 4.120 0.000 0.000 0.248 62 V C 2.406 178.605 176.094 0.177 0.000 1.055 62 V CA 2.133 64.524 62.300 0.152 0.000 1.038 62 V CB -0.695 31.214 31.823 0.142 0.000 0.651 62 V HN 0.367 nan 8.190 nan 0.000 0.450 63 A N -0.104 122.854 122.820 0.230 0.000 1.902 63 A HA -0.234 4.086 4.320 0.000 0.000 0.217 63 A C 1.979 179.779 177.584 0.361 0.000 1.181 63 A CA 1.973 54.237 52.037 0.379 0.000 0.623 63 A CB -0.624 18.574 19.000 0.330 0.000 0.818 63 A HN 0.543 nan 8.150 nan 0.000 0.443 64 D N 0.175 120.714 120.400 0.232 0.000 2.144 64 D HA -0.028 4.612 4.640 0.000 0.000 0.199 64 D C 2.176 178.575 176.300 0.164 0.000 0.984 64 D CA 1.388 55.506 54.000 0.196 0.000 0.834 64 D CB -0.441 40.442 40.800 0.137 0.000 0.955 64 D HN 0.429 nan 8.370 nan 0.000 0.465 65 A N 0.712 123.613 122.820 0.134 0.000 1.902 65 A HA -0.129 4.191 4.320 0.000 0.000 0.217 65 A C 2.361 179.978 177.584 0.055 0.000 1.181 65 A CA 0.929 53.021 52.037 0.091 0.000 0.623 65 A CB -0.770 18.279 19.000 0.082 0.000 0.818 65 A HN 0.208 nan 8.150 nan 0.000 0.443 66 L N -0.847 120.386 121.223 0.018 0.000 2.046 66 L HA -0.156 4.184 4.340 0.000 0.000 0.208 66 L C 2.788 179.532 176.870 -0.210 0.000 1.077 66 L CA 1.704 56.447 54.840 -0.162 0.000 0.747 66 L CB -0.969 40.821 42.059 -0.448 0.000 0.896 66 L HN 0.335 nan 8.230 nan 0.000 0.432 67 T N -0.488 114.091 114.554 0.042 0.000 2.684 67 T HA -0.209 4.141 4.350 0.000 0.000 0.267 67 T C 1.734 176.515 174.700 0.136 0.000 1.036 67 T CA 1.780 64.006 62.100 0.210 0.000 1.148 67 T CB -0.367 68.751 68.868 0.417 0.000 0.863 67 T HN 0.296 nan 8.240 nan 0.000 0.436 68 N N 1.676 120.470 118.700 0.156 0.000 2.069 68 N HA -0.090 4.650 4.740 0.000 0.000 0.191 68 N C 1.925 177.592 175.510 0.261 0.000 1.031 68 N CA 1.873 55.056 53.050 0.222 0.000 0.852 68 N CB -0.601 37.976 38.487 0.150 0.000 1.018 68 N HN 0.378 nan 8.380 nan 0.000 0.423 69 A N 0.017 122.930 122.820 0.156 0.000 1.902 69 A HA -0.044 4.277 4.320 0.000 0.000 0.217 69 A C 2.521 180.223 177.584 0.197 0.000 1.181 69 A CA 1.625 53.772 52.037 0.183 0.000 0.623 69 A CB -0.851 18.237 19.000 0.147 0.000 0.818 69 A HN 0.186 nan 8.150 nan 0.000 0.443 70 V N -0.251 119.700 119.914 0.062 0.000 2.407 70 V HA -0.217 3.903 4.120 0.000 0.000 0.248 70 V C 2.958 179.012 176.094 -0.068 0.000 1.055 70 V CA 1.848 64.070 62.300 -0.130 0.000 1.049 70 V CB -1.025 30.618 31.823 -0.300 0.000 0.662 70 V HN 0.602 nan 8.190 nan 0.000 0.455 71 A N -0.987 121.803 122.820 -0.050 0.000 2.066 71 A HA -0.121 4.199 4.320 0.000 0.000 0.218 71 A C 1.352 178.668 177.584 -0.446 0.000 1.157 71 A CA 1.206 53.107 52.037 -0.226 0.000 0.670 71 A CB -0.469 18.376 19.000 -0.257 0.000 0.804 71 A HN 0.750 nan 8.150 nan 0.000 0.453 72 H N -2.136 116.952 119.070 0.030 0.000 2.587 72 H HA 0.291 4.847 4.556 0.000 0.000 0.245 72 H C 0.881 176.232 175.328 0.038 0.000 1.238 72 H CA 0.023 56.089 56.048 0.030 0.000 0.963 72 H CB 0.569 30.348 29.762 0.029 0.000 1.904 72 H HN 0.102 nan 8.280 nan 0.000 0.584 73 V N 0.087 120.055 119.914 0.091 0.000 2.867 73 V HA -0.194 3.926 4.120 0.000 0.000 0.260 73 V C 1.038 177.181 176.094 0.082 0.000 1.099 73 V CA 1.958 64.320 62.300 0.103 0.000 1.122 73 V CB 0.043 31.901 31.823 0.057 0.000 0.708 73 V HN 0.513 nan 8.190 nan 0.000 0.490 74 D N -0.131 120.309 120.400 0.066 0.000 2.317 74 D HA 0.025 4.665 4.640 0.000 0.000 0.211 74 D C 0.719 177.051 176.300 0.054 0.000 0.966 74 D CA 0.968 54.999 54.000 0.051 0.000 0.876 74 D CB 0.093 40.917 40.800 0.039 0.000 0.927 74 D HN 0.532 nan 8.370 nan 0.000 0.519 75 D N -0.419 120.026 120.400 0.075 0.000 2.968 75 D HA 0.135 4.775 4.640 0.000 0.000 0.301 75 D C 1.120 177.450 176.300 0.050 0.000 1.226 75 D CA -0.115 53.917 54.000 0.054 0.000 0.746 75 D CB 0.012 40.840 40.800 0.048 0.000 1.278 75 D HN -0.154 nan 8.370 nan 0.000 0.544 76 M N 0.070 119.698 119.600 0.046 0.000 2.159 76 M HA -0.011 4.469 4.480 0.000 0.000 0.263 76 M C -0.842 175.452 176.300 -0.010 0.000 1.063 76 M CA 1.375 56.692 55.300 0.027 0.000 1.110 76 M CB -1.087 31.522 32.600 0.015 0.000 1.374 76 M HN 0.124 nan 8.290 nan 0.000 0.411 77 P HA -0.119 nan 4.420 nan 0.000 0.215 77 P C 0.964 178.251 177.300 -0.022 0.000 1.153 77 P CA 1.265 64.349 63.100 -0.026 0.000 0.853 77 P CB -0.170 31.517 31.700 -0.023 0.000 0.788 78 N N -0.764 117.925 118.700 -0.018 0.000 2.171 78 N HA -0.064 4.676 4.740 0.000 0.000 0.184 78 N C 1.722 177.202 175.510 -0.051 0.000 1.021 78 N CA 1.412 54.446 53.050 -0.028 0.000 0.854 78 N CB -0.900 37.572 38.487 -0.024 0.000 0.994 78 N HN 0.012 nan 8.380 nan 0.000 0.426 79 A N 0.730 123.511 122.820 -0.065 0.000 1.933 79 A HA -0.028 4.293 4.320 0.000 0.000 0.218 79 A C 1.842 179.391 177.584 -0.058 0.000 1.175 79 A CA 0.989 52.957 52.037 -0.114 0.000 0.628 79 A CB -0.397 18.541 19.000 -0.102 0.000 0.814 79 A HN 0.260 nan 8.150 nan 0.000 0.444 80 L N -0.777 120.427 121.223 -0.031 0.000 2.818 80 L HA 0.139 4.480 4.340 0.000 0.000 0.243 80 L C 2.086 178.952 176.870 -0.006 0.000 1.185 80 L CA 0.296 55.127 54.840 -0.016 0.000 0.988 80 L CB 0.118 42.159 42.059 -0.030 0.000 1.292 80 L HN 0.387 nan 8.230 nan 0.000 0.519 81 S N 1.108 116.802 115.700 -0.010 0.000 2.359 81 S HA -0.242 4.229 4.470 0.000 0.000 0.224 81 S C 2.203 176.814 174.600 0.019 0.000 1.035 81 S CA 1.824 60.024 58.200 0.000 0.000 1.018 81 S CB 0.132 63.331 63.200 -0.002 0.000 0.876 81 S HN 0.544 nan 8.310 nan 0.000 0.448 82 A N 0.908 123.743 122.820 0.025 0.000 1.933 82 A HA 0.076 4.397 4.320 0.000 0.000 0.218 82 A C 2.208 179.831 177.584 0.065 0.000 1.175 82 A CA 1.254 53.316 52.037 0.042 0.000 0.628 82 A CB -0.631 18.392 19.000 0.038 0.000 0.814 82 A HN 0.576 nan 8.150 nan 0.000 0.444 83 L N 0.213 121.485 121.223 0.082 0.000 2.109 83 L HA -0.131 4.209 4.340 0.000 0.000 0.207 83 L C 2.992 179.987 176.870 0.208 0.000 1.086 83 L CA 1.408 56.348 54.840 0.167 0.000 0.760 83 L CB -0.326 41.821 42.059 0.147 0.000 0.910 83 L HN 0.615 nan 8.230 nan 0.000 0.437 84 S N -1.308 114.439 115.700 0.079 0.000 2.402 84 S HA -0.163 4.308 4.470 0.000 0.000 0.229 84 S C 1.525 176.109 174.600 -0.026 0.000 1.021 84 S CA 0.984 59.206 58.200 0.036 0.000 0.974 84 S CB -0.325 62.862 63.200 -0.022 0.000 0.800 84 S HN 0.328 nan 8.310 nan 0.000 0.484 85 D N 1.718 122.099 120.400 -0.032 0.000 2.097 85 D HA -0.041 4.600 4.640 0.000 0.000 0.195 85 D C 1.894 178.130 176.300 -0.107 0.000 0.989 85 D CA 1.025 54.965 54.000 -0.099 0.000 0.827 85 D CB -0.568 40.279 40.800 0.078 0.000 0.966 85 D HN 0.378 nan 8.370 nan 0.000 0.456 86 L N 0.324 121.550 121.223 0.005 0.000 2.046 86 L HA -0.171 4.169 4.340 0.000 0.000 0.208 86 L C 1.969 178.767 176.870 -0.120 0.000 1.077 86 L CA 1.952 56.770 54.840 -0.037 0.000 0.747 86 L CB -0.567 41.471 42.059 -0.035 0.000 0.896 86 L HN 0.044 nan 8.230 nan 0.000 0.432 87 H N -0.796 118.251 119.070 -0.038 0.000 2.395 87 H HA 0.116 4.673 4.556 0.001 0.000 0.299 87 H C 2.164 177.316 175.328 -0.292 0.000 1.070 87 H CA 1.343 57.395 56.048 0.006 0.000 1.356 87 H CB -0.335 29.582 29.762 0.259 0.000 1.401 87 H HN 0.489 nan 8.280 nan 0.000 0.524 88 A N 0.340 122.949 122.820 -0.353 0.000 1.898 88 A HA -0.161 4.159 4.320 0.000 0.000 0.216 88 A C 1.452 178.687 177.584 -0.581 0.000 1.181 88 A CA 1.663 53.188 52.037 -0.853 0.000 0.620 88 A CB -0.206 18.394 19.000 -0.666 0.000 0.819 88 A HN 0.442 nan 8.150 nan 0.000 0.442 89 H N -1.198 117.747 119.070 -0.208 0.000 2.639 89 H HA 0.230 4.786 4.556 -0.000 0.000 0.267 89 H C 1.452 176.702 175.328 -0.130 0.000 0.958 89 H CA 1.105 57.065 56.048 -0.148 0.000 1.221 89 H CB 0.300 30.008 29.762 -0.089 0.000 1.446 89 H HN 0.540 nan 8.280 nan 0.000 0.512 90 K N -0.186 120.189 120.400 -0.041 0.000 2.448 90 K HA 0.226 4.547 4.320 0.000 0.000 0.220 90 K C 2.051 178.590 176.600 -0.101 0.000 1.259 90 K CA -0.056 56.195 56.287 -0.060 0.000 0.810 90 K CB 0.378 32.846 32.500 -0.053 0.000 1.540 90 K HN -0.073 nan 8.250 nan 0.000 0.434 91 L N 1.192 122.326 121.223 -0.149 0.000 2.017 91 L HA -0.029 4.312 4.340 0.000 0.000 0.208 91 L C 0.493 177.323 176.870 -0.068 0.000 1.073 91 L CA 0.959 55.710 54.840 -0.149 0.000 0.745 91 L CB -0.420 41.477 42.059 -0.271 0.000 0.894 91 L HN 0.277 nan 8.230 nan 0.000 0.432 92 R N -0.804 119.642 120.500 -0.091 0.000 3.422 92 R HA -0.135 4.205 4.340 0.000 0.000 0.267 92 R C -0.508 175.886 176.300 0.157 0.000 1.074 92 R CA -0.147 55.912 56.100 -0.069 0.000 0.718 92 R CB -2.207 28.049 30.300 -0.073 0.000 1.157 92 R HN 0.099 nan 8.270 nan 0.000 0.440 93 V N 1.414 121.420 119.914 0.154 0.000 2.529 93 V HA -0.045 4.075 4.120 0.000 0.000 0.292 93 V C 1.284 177.522 176.094 0.240 0.000 1.028 93 V CA 0.165 62.393 62.300 -0.119 0.000 1.074 93 V CB 0.916 32.508 31.823 -0.386 0.000 0.958 93 V HN 0.203 nan 8.190 nan 0.000 0.481 94 D N 6.732 127.256 120.400 0.207 0.000 2.488 94 D HA 0.018 4.658 4.640 0.000 0.000 0.238 94 D C -1.563 174.848 176.300 0.186 0.000 1.138 94 D CA -1.122 53.025 54.000 0.245 0.000 0.873 94 D CB 1.791 42.734 40.800 0.237 0.000 1.183 94 D HN 0.277 nan 8.370 nan 0.000 0.458 95 P HA -0.163 nan 4.420 nan 0.000 0.218 95 P C 1.503 178.874 177.300 0.118 0.000 1.146 95 P CA 0.834 63.928 63.100 -0.010 0.000 0.813 95 P CB 0.057 31.601 31.700 -0.259 0.000 0.778 96 V N -2.725 117.232 119.914 0.071 0.000 2.594 96 V HA -0.207 3.913 4.120 0.000 0.000 0.253 96 V C 1.756 177.865 176.094 0.025 0.000 1.069 96 V CA 1.852 64.174 62.300 0.036 0.000 1.082 96 V CB -1.449 30.390 31.823 0.026 0.000 0.680 96 V HN 0.117 nan 8.190 nan 0.000 0.469 97 N N 0.154 118.874 118.700 0.033 0.000 2.459 97 N HA -0.004 4.737 4.740 0.000 0.000 0.181 97 N C 1.585 176.995 175.510 -0.167 0.000 1.046 97 N CA 1.573 54.570 53.050 -0.088 0.000 0.904 97 N CB -0.278 38.116 38.487 -0.155 0.000 0.964 97 N HN 0.609 nan 8.380 nan 0.000 0.444 98 F N 1.860 121.734 119.950 -0.126 0.000 2.234 98 F HA -0.039 4.488 4.527 0.000 0.000 0.299 98 F C 2.347 178.077 175.800 -0.116 0.000 1.087 98 F CA 0.924 58.844 58.000 -0.132 0.000 1.340 98 F CB 0.001 38.897 39.000 -0.174 0.000 1.031 98 F HN -0.088 nan 8.300 nan 0.000 0.500 99 K N 0.273 120.697 120.400 0.040 0.000 2.148 99 K HA -0.116 4.204 4.320 0.000 0.000 0.204 99 K C 1.956 178.510 176.600 -0.077 0.000 1.050 99 K CA 1.063 57.338 56.287 -0.021 0.000 0.942 99 K CB -0.275 32.193 32.500 -0.053 0.000 0.724 99 K HN 0.306 nan 8.250 nan 0.000 0.446 100 L N 0.352 121.465 121.223 -0.184 0.000 2.005 100 L HA -0.172 4.169 4.340 0.000 0.000 0.207 100 L C 2.392 179.199 176.870 -0.105 0.000 1.072 100 L CA 0.588 55.220 54.840 -0.348 0.000 0.744 100 L CB -0.485 41.261 42.059 -0.523 0.000 0.895 100 L HN 0.156 nan 8.230 nan 0.000 0.433 101 L N -0.337 120.833 121.223 -0.089 0.000 2.046 101 L HA -0.161 4.179 4.340 0.000 0.000 0.208 101 L C 2.614 179.487 176.870 0.005 0.000 1.077 101 L CA 1.693 56.502 54.840 -0.051 0.000 0.747 101 L CB -0.549 41.444 42.059 -0.111 0.000 0.896 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.303 114.409 115.700 0.020 0.000 2.370 102 S HA -0.296 4.174 4.470 0.000 0.000 0.226 102 S C 1.951 176.613 174.600 0.103 0.000 1.033 102 S CA 1.547 59.780 58.200 0.056 0.000 1.011 102 S CB -0.640 62.591 63.200 0.051 0.000 0.852 102 S HN 0.772 nan 8.310 nan 0.000 0.457 103 H N 0.465 119.553 119.070 0.029 0.000 2.353 103 H HA -0.058 4.498 4.556 0.000 0.000 0.300 103 H C 2.096 177.477 175.328 0.088 0.000 1.090 103 H CA 1.792 57.883 56.048 0.072 0.000 1.327 103 H CB -0.700 29.103 29.762 0.068 0.000 1.383 103 H HN 0.377 nan 8.280 nan 0.000 0.508 104 C N 0.038 119.342 119.300 0.006 0.000 2.435 104 C HA -0.017 4.443 4.460 0.000 0.000 0.279 104 C C 2.923 177.874 174.990 -0.066 0.000 1.321 104 C CA 0.660 59.643 59.018 -0.058 0.000 1.752 104 C CB -1.090 26.676 27.740 0.043 0.000 1.959 104 C HN 0.552 nan 8.230 nan 0.000 0.500 105 L N 0.143 121.366 121.223 -0.001 0.000 2.046 105 L HA -0.157 4.183 4.340 0.000 0.000 0.208 105 L C 2.598 179.493 176.870 0.042 0.000 1.077 105 L CA 1.363 56.238 54.840 0.058 0.000 0.747 105 L CB -0.551 41.579 42.059 0.118 0.000 0.896 105 L HN 0.364 nan 8.230 nan 0.000 0.432 106 L N -0.998 120.238 121.223 0.022 0.000 2.012 106 L HA -0.231 4.109 4.340 0.000 0.000 0.210 106 L C 2.549 179.308 176.870 -0.186 0.000 1.073 106 L CA 1.099 55.953 54.840 0.023 0.000 0.748 106 L CB -0.522 41.590 42.059 0.089 0.000 0.891 106 L HN 0.078 nan 8.230 nan 0.000 0.431 107 V N -0.532 119.218 119.914 -0.273 0.000 2.332 107 V HA -0.308 3.813 4.120 0.000 0.000 0.248 107 V C 2.539 178.448 176.094 -0.309 0.000 1.055 107 V CA 2.356 64.452 62.300 -0.339 0.000 1.038 107 V CB -0.766 30.853 31.823 -0.340 0.000 0.651 107 V HN 0.506 nan 8.190 nan 0.000 0.450 108 T N 0.341 114.771 114.554 -0.207 0.000 2.708 108 T HA -0.120 4.230 4.350 0.000 0.000 0.266 108 T C 1.880 176.445 174.700 -0.224 0.000 1.037 108 T CA 1.529 63.529 62.100 -0.167 0.000 1.146 108 T CB -0.284 68.537 68.868 -0.079 0.000 0.865 108 T HN 0.308 nan 8.240 nan 0.000 0.435 109 L N 0.764 121.874 121.223 -0.188 0.000 2.046 109 L HA -0.097 4.244 4.340 0.000 0.000 0.208 109 L C 3.076 179.712 176.870 -0.390 0.000 1.077 109 L CA 1.245 55.987 54.840 -0.163 0.000 0.747 109 L CB -0.725 41.380 42.059 0.077 0.000 0.896 109 L HN 0.244 nan 8.230 nan 0.000 0.432 110 A N 0.123 122.461 122.820 -0.804 0.000 1.908 110 A HA -0.186 4.134 4.320 0.000 0.000 0.218 110 A C 2.471 179.697 177.584 -0.596 0.000 1.181 110 A CA 1.807 53.108 52.037 -1.227 0.000 0.627 110 A CB -0.691 17.428 19.000 -1.468 0.000 0.818 110 A HN 0.413 nan 8.150 nan 0.000 0.445 111 A N -2.266 120.261 122.820 -0.489 0.000 2.119 111 A HA -0.086 4.234 4.320 0.000 0.000 0.217 111 A C 1.869 179.126 177.584 -0.543 0.000 1.153 111 A CA 1.383 53.140 52.037 -0.466 0.000 0.692 111 A CB -0.543 18.165 19.000 -0.487 0.000 0.799 111 A HN 0.670 nan 8.150 nan 0.000 0.458 112 H N -1.869 116.977 119.070 -0.373 0.000 2.874 112 H HA 0.336 4.892 4.556 0.000 0.000 0.264 112 H C -0.172 175.039 175.328 -0.194 0.000 1.007 112 H CA 0.209 56.046 56.048 -0.351 0.000 1.207 112 H CB 0.534 29.872 29.762 -0.707 0.000 1.487 112 H HN 0.311 nan 8.280 nan 0.000 0.505 113 L N 2.995 124.181 121.223 -0.062 0.000 2.784 113 L HA 0.206 4.546 4.340 0.000 0.000 0.241 113 L C -1.640 175.251 176.870 0.035 0.000 1.352 113 L CA -1.289 53.564 54.840 0.022 0.000 0.911 113 L CB 1.308 43.420 42.059 0.089 0.000 1.227 113 L HN -0.070 nan 8.230 nan 0.000 0.501 114 P HA -0.224 nan 4.420 nan 0.000 0.216 114 P C 1.405 178.741 177.300 0.059 0.000 1.150 114 P CA 1.522 64.630 63.100 0.014 0.000 0.843 114 P CB 0.483 32.174 31.700 -0.015 0.000 0.787 115 A N 0.016 122.868 122.820 0.053 0.000 1.970 115 A HA -0.106 4.214 4.320 0.000 0.000 0.216 115 A C 2.214 179.842 177.584 0.075 0.000 1.170 115 A CA 1.118 53.188 52.037 0.055 0.000 0.645 115 A CB -0.668 18.356 19.000 0.040 0.000 0.816 115 A HN 0.067 nan 8.150 nan 0.000 0.447 116 E N -1.177 119.084 120.200 0.102 0.000 2.140 116 E HA 0.005 4.355 4.350 0.000 0.000 0.191 116 E C 0.083 176.770 176.600 0.146 0.000 0.973 116 E CA 0.174 56.641 56.400 0.112 0.000 0.829 116 E CB -0.196 29.579 29.700 0.125 0.000 0.781 116 E HN 0.557 nan 8.360 nan 0.000 0.466 117 F N 3.774 123.736 119.950 0.021 0.000 2.651 117 F HA -0.006 4.521 4.527 0.000 0.000 0.369 117 F C 0.696 176.524 175.800 0.047 0.000 1.187 117 F CA -0.168 57.846 58.000 0.024 0.000 1.335 117 F CB -0.564 38.425 39.000 -0.019 0.000 1.707 117 F HN -0.223 nan 8.300 nan 0.000 0.637 118 T N 0.264 114.784 114.554 -0.056 0.000 2.766 118 T HA 0.195 4.545 4.350 0.000 0.000 0.295 118 T C -1.486 173.128 174.700 -0.144 0.000 1.024 118 T CA -1.459 60.608 62.100 -0.056 0.000 1.018 118 T CB 1.033 69.883 68.868 -0.030 0.000 1.002 118 T HN 0.066 nan 8.240 nan 0.000 0.532 119 P HA -0.071 nan 4.420 nan 0.000 0.215 119 P C 1.726 178.954 177.300 -0.120 0.000 1.157 119 P CA 1.716 64.764 63.100 -0.086 0.000 0.874 119 P CB -0.385 31.285 31.700 -0.051 0.000 0.790 120 A N -0.802 121.967 122.820 -0.086 0.000 1.902 120 A HA -0.153 4.167 4.320 0.000 0.000 0.217 120 A C 2.351 179.889 177.584 -0.077 0.000 1.181 120 A CA 1.813 53.807 52.037 -0.072 0.000 0.623 120 A CB -1.659 17.314 19.000 -0.045 0.000 0.818 120 A HN 0.041 nan 8.150 nan 0.000 0.443 121 V N -0.529 119.327 119.914 -0.098 0.000 2.358 121 V HA -0.273 3.848 4.120 0.000 0.000 0.246 121 V C 2.384 178.396 176.094 -0.137 0.000 1.047 121 V CA 2.164 64.408 62.300 -0.093 0.000 1.035 121 V CB -1.046 30.733 31.823 -0.074 0.000 0.658 121 V HN 0.858 nan 8.190 nan 0.000 0.452 122 H N 0.370 119.136 119.070 -0.507 0.000 2.319 122 H HA -0.237 4.319 4.556 0.000 0.000 0.297 122 H C 2.259 177.478 175.328 -0.181 0.000 1.097 122 H CA 1.617 57.308 56.048 -0.596 0.000 1.285 122 H CB 0.080 29.354 29.762 -0.812 0.000 1.368 122 H HN 0.419 nan 8.280 nan 0.000 0.495 123 A N 0.152 122.921 122.820 -0.084 0.000 1.883 123 A HA -0.186 4.135 4.320 0.000 0.000 0.217 123 A C 2.617 180.212 177.584 0.019 0.000 1.186 123 A CA 1.908 53.904 52.037 -0.069 0.000 0.624 123 A CB -0.817 18.125 19.000 -0.096 0.000 0.822 123 A HN 0.517 nan 8.150 nan 0.000 0.444 124 S N -0.177 115.534 115.700 0.019 0.000 2.368 124 S HA -0.068 4.403 4.470 0.000 0.000 0.224 124 S C 1.833 176.503 174.600 0.118 0.000 1.029 124 S CA 1.382 59.612 58.200 0.050 0.000 0.988 124 S CB -0.450 62.761 63.200 0.019 0.000 0.838 124 S HN 0.489 nan 8.310 nan 0.000 0.462 125 L N 1.141 122.446 121.223 0.137 0.000 2.046 125 L HA -0.161 4.179 4.340 0.000 0.000 0.208 125 L C 2.410 179.436 176.870 0.261 0.000 1.077 125 L CA 1.404 56.384 54.840 0.233 0.000 0.747 125 L CB -0.530 41.684 42.059 0.260 0.000 0.896 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 D N 0.168 120.700 120.400 0.221 0.000 2.097 126 D HA -0.181 4.459 4.640 0.000 0.000 0.195 126 D C 2.162 178.536 176.300 0.122 0.000 0.989 126 D CA 1.329 55.442 54.000 0.189 0.000 0.827 126 D CB 0.155 41.071 40.800 0.193 0.000 0.966 126 D HN 0.100 nan 8.370 nan 0.000 0.456 127 K N -0.776 119.689 120.400 0.107 0.000 2.063 127 K HA -0.148 4.172 4.320 0.000 0.000 0.208 127 K C 2.111 178.766 176.600 0.092 0.000 1.048 127 K CA 1.064 57.396 56.287 0.076 0.000 0.928 127 K CB -0.374 32.165 32.500 0.065 0.000 0.713 127 K HN 0.210 nan 8.250 nan 0.000 0.442 128 F N 1.879 121.829 119.950 -0.000 0.000 2.102 128 F HA -0.144 4.383 4.527 0.001 0.000 0.298 128 F C 1.719 177.498 175.800 -0.034 0.000 1.105 128 F CA 1.307 59.293 58.000 -0.024 0.000 1.239 128 F CB -0.280 38.703 39.000 -0.028 0.000 0.991 128 F HN -0.126 nan 8.300 nan 0.000 0.474 129 L N 0.119 121.247 121.223 -0.157 0.000 2.083 129 L HA -0.164 4.177 4.340 0.000 0.000 0.209 129 L C 2.814 179.562 176.870 -0.203 0.000 1.083 129 L CA 1.081 55.766 54.840 -0.259 0.000 0.752 129 L CB -1.272 40.773 42.059 -0.025 0.000 0.899 129 L HN 0.280 nan 8.230 nan 0.000 0.433 130 A N -0.898 121.857 122.820 -0.107 0.000 1.933 130 A HA -0.224 4.097 4.320 0.000 0.000 0.218 130 A C 2.559 180.051 177.584 -0.152 0.000 1.175 130 A CA 2.033 54.012 52.037 -0.097 0.000 0.628 130 A CB -0.628 18.344 19.000 -0.046 0.000 0.814 130 A HN 0.347 nan 8.150 nan 0.000 0.444 131 S N -0.722 114.875 115.700 -0.172 0.000 2.368 131 S HA -0.112 4.358 4.470 0.000 0.000 0.224 131 S C 1.914 176.362 174.600 -0.253 0.000 1.029 131 S CA 1.503 59.597 58.200 -0.176 0.000 0.988 131 S CB -0.445 62.684 63.200 -0.117 0.000 0.838 131 S HN 0.289 nan 8.310 nan 0.000 0.462 132 V N 1.430 121.107 119.914 -0.395 0.000 2.343 132 V HA -0.131 3.989 4.120 0.000 0.000 0.247 132 V C 2.629 178.549 176.094 -0.290 0.000 1.051 132 V CA 2.173 64.239 62.300 -0.389 0.000 1.036 132 V CB -0.983 30.503 31.823 -0.561 0.000 0.654 132 V HN 0.477 nan 8.190 nan 0.000 0.451 133 S N -0.431 115.112 115.700 -0.262 0.000 2.368 133 S HA -0.218 4.252 4.470 0.000 0.000 0.225 133 S C 2.081 176.414 174.600 -0.445 0.000 1.030 133 S CA 1.981 59.997 58.200 -0.306 0.000 0.999 133 S CB -0.456 62.649 63.200 -0.158 0.000 0.844 133 S HN 0.688 nan 8.310 nan 0.000 0.459 134 T N 2.192 116.561 114.554 -0.308 0.000 2.684 134 T HA -0.089 4.261 4.350 0.000 0.000 0.267 134 T C 1.949 176.490 174.700 -0.266 0.000 1.036 134 T CA 1.417 63.352 62.100 -0.275 0.000 1.148 134 T CB -0.510 68.247 68.868 -0.184 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.436 135 V N 1.573 121.351 119.914 -0.226 0.000 2.332 135 V HA -0.125 3.995 4.120 0.000 0.000 0.248 135 V C 2.462 178.433 176.094 -0.206 0.000 1.055 135 V CA 1.500 63.693 62.300 -0.179 0.000 1.038 135 V CB -0.689 31.050 31.823 -0.141 0.000 0.651 135 V HN 0.460 nan 8.190 nan 0.000 0.450 136 L N 0.604 121.651 121.223 -0.294 0.000 2.275 136 L HA -0.106 4.234 4.340 0.000 0.000 0.215 136 L C 2.220 178.875 176.870 -0.360 0.000 1.119 136 L CA 1.811 56.460 54.840 -0.318 0.000 0.790 136 L CB -0.747 41.075 42.059 -0.395 0.000 0.919 136 L HN 0.597 nan 8.230 nan 0.000 0.443 137 T N -5.490 108.742 114.554 -0.537 0.000 3.092 137 T HA 0.043 4.393 4.350 0.000 0.000 0.258 137 T C 1.700 176.256 174.700 -0.241 0.000 1.031 137 T CA 0.370 62.093 62.100 -0.629 0.000 0.925 137 T CB 0.147 68.395 68.868 -1.033 0.000 1.036 137 T HN 0.293 nan 8.240 nan 0.000 0.544 138 S N 1.911 117.524 115.700 -0.145 0.000 2.447 138 S HA 0.031 4.501 4.470 0.000 0.000 0.233 138 S C 1.557 176.155 174.600 -0.004 0.000 1.006 138 S CA 0.274 58.425 58.200 -0.081 0.000 0.957 138 S CB -0.405 62.745 63.200 -0.082 0.000 0.773 138 S HN 0.569 nan 8.310 nan 0.000 0.507 139 K N -0.499 119.928 120.400 0.045 0.000 2.373 139 K HA 0.298 4.618 4.320 0.000 0.000 0.202 139 K C 0.578 177.219 176.600 0.070 0.000 1.025 139 K CA -0.210 56.097 56.287 0.032 0.000 1.115 139 K CB -0.030 32.433 32.500 -0.060 0.000 0.858 139 K HN 0.379 nan 8.250 nan 0.000 0.525 140 Y N 2.009 122.255 120.300 -0.090 0.000 2.274 140 Y HA -0.229 4.322 4.550 0.001 0.000 0.290 140 Y C 1.121 177.020 175.900 -0.002 0.000 1.145 140 Y CA 0.815 58.883 58.100 -0.053 0.000 1.203 140 Y CB 0.278 38.702 38.460 -0.059 0.000 0.984 140 Y HN 0.128 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.584 120.500 0.141 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.153 56.100 0.088 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535