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 1lfl_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK 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 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 1.700 122.940 121.223 0.028 0.000 2.470 2 L HA 0.672 5.012 4.340 -0.000 0.000 0.243 2 L C 0.664 177.545 176.870 0.018 0.000 1.227 2 L CA 0.303 55.164 54.840 0.035 0.000 0.824 2 L CB 0.894 42.987 42.059 0.057 0.000 1.175 2 L HN 0.969 nan 8.230 nan 0.000 0.503 3 S N -1.799 113.909 115.700 0.012 0.000 2.661 3 S HA 0.478 4.948 4.470 -0.000 0.000 0.285 3 S C -2.348 172.250 174.600 -0.002 0.000 1.138 3 S CA -1.279 56.923 58.200 0.003 0.000 0.855 3 S CB 1.887 65.087 63.200 0.000 0.000 1.136 3 S HN 0.282 nan 8.310 nan 0.000 0.484 4 P HA -0.074 nan 4.420 nan 0.000 0.217 4 P C 1.399 178.692 177.300 -0.012 0.000 1.151 4 P CA 2.274 65.369 63.100 -0.008 0.000 0.849 4 P CB -0.122 31.574 31.700 -0.006 0.000 0.787 5 A N -0.705 122.108 122.820 -0.011 0.000 1.898 5 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 5 A C 2.013 179.586 177.584 -0.018 0.000 1.183 5 A CA 1.517 53.545 52.037 -0.014 0.000 0.622 5 A CB -1.139 17.854 19.000 -0.012 0.000 0.824 5 A HN 0.067 nan 8.150 nan 0.000 0.444 6 D N 0.421 120.812 120.400 -0.014 0.000 2.092 6 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 6 D C 1.847 178.120 176.300 -0.045 0.000 0.994 6 D CA 1.558 55.549 54.000 -0.014 0.000 0.828 6 D CB -0.310 40.496 40.800 0.010 0.000 0.963 6 D HN 0.485 nan 8.370 nan 0.000 0.450 7 K N 0.158 120.531 120.400 -0.046 0.000 2.074 7 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 7 K C 2.232 178.782 176.600 -0.083 0.000 1.048 7 K CA 1.428 57.667 56.287 -0.079 0.000 0.926 7 K CB -0.285 32.187 32.500 -0.047 0.000 0.713 7 K HN 0.085 nan 8.250 nan 0.000 0.444 8 T N 1.369 115.893 114.554 -0.049 0.000 2.812 8 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 8 T C 1.574 176.254 174.700 -0.032 0.000 1.042 8 T CA 1.071 63.149 62.100 -0.036 0.000 1.140 8 T CB -0.207 68.649 68.868 -0.021 0.000 0.870 8 T HN 0.205 nan 8.240 nan 0.000 0.445 9 N N 1.074 119.756 118.700 -0.031 0.000 2.223 9 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 9 N C 1.942 177.440 175.510 -0.020 0.000 1.016 9 N CA 0.657 53.698 53.050 -0.016 0.000 0.863 9 N CB -0.453 38.025 38.487 -0.015 0.000 0.983 9 N HN 0.220 nan 8.380 nan 0.000 0.429 10 V N 1.843 121.707 119.914 -0.083 0.000 2.270 10 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 10 V C 2.133 178.169 176.094 -0.096 0.000 1.043 10 V CA 1.517 63.714 62.300 -0.172 0.000 1.014 10 V CB -0.351 31.193 31.823 -0.466 0.000 0.645 10 V HN 0.278 nan 8.190 nan 0.000 0.447 11 K N 0.345 120.685 120.400 -0.099 0.000 2.209 11 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 11 K C 2.223 178.852 176.600 0.049 0.000 1.048 11 K CA 1.362 57.634 56.287 -0.024 0.000 0.940 11 K CB -0.367 32.107 32.500 -0.042 0.000 0.729 11 K HN 0.491 nan 8.250 nan 0.000 0.451 12 A N 1.736 124.575 122.820 0.032 0.000 1.855 12 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 12 A C 2.439 180.073 177.584 0.083 0.000 1.191 12 A CA 1.704 53.769 52.037 0.046 0.000 0.613 12 A CB -0.779 18.238 19.000 0.028 0.000 0.829 12 A HN 0.299 nan 8.150 nan 0.000 0.442 13 A N -1.835 121.052 122.820 0.111 0.000 1.933 13 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 13 A C 2.141 179.835 177.584 0.183 0.000 1.175 13 A CA 1.312 53.442 52.037 0.155 0.000 0.628 13 A CB -0.824 18.297 19.000 0.201 0.000 0.814 13 A HN 0.814 nan 8.150 nan 0.000 0.444 14 W N 0.388 121.696 121.300 0.013 0.000 2.418 14 W HA -0.079 4.581 4.660 -0.000 0.000 0.292 14 W C 2.165 178.694 176.519 0.017 0.000 1.213 14 W CA 1.138 58.497 57.345 0.023 0.000 1.283 14 W CB -0.264 29.184 29.460 -0.020 0.000 1.119 14 W HN 0.440 nan 8.180 nan 0.000 0.542 15 G N 0.357 109.237 108.800 0.132 0.000 2.498 15 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 15 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 15 G C 1.386 176.274 174.900 -0.021 0.000 1.119 15 G CA 0.889 46.016 45.100 0.044 0.000 0.766 15 G HN 0.077 nan 8.290 nan 0.000 0.552 16 K N -0.056 120.333 120.400 -0.019 0.000 2.314 16 K HA 0.199 4.519 4.320 -0.000 0.000 0.198 16 K C 2.374 178.944 176.600 -0.049 0.000 1.045 16 K CA 0.213 56.494 56.287 -0.011 0.000 0.988 16 K CB -0.043 32.477 32.500 0.034 0.000 0.783 16 K HN 0.154 nan 8.250 nan 0.000 0.484 17 V N -0.169 119.626 119.914 -0.198 0.000 2.379 17 V HA -0.012 4.107 4.120 -0.000 0.000 0.245 17 V C 1.737 177.629 176.094 -0.337 0.000 1.044 17 V CA 1.338 63.442 62.300 -0.327 0.000 1.036 17 V CB -1.171 30.145 31.823 -0.846 0.000 0.664 17 V HN 0.585 nan 8.190 nan 0.000 0.453 18 G N 0.739 109.353 108.800 -0.311 0.000 2.690 18 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.334 18 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.334 18 G C 1.058 175.761 174.900 -0.329 0.000 1.250 18 G CA 0.994 45.938 45.100 -0.259 0.000 0.994 18 G HN 1.224 nan 8.290 nan 0.000 0.549 19 A N -0.557 121.998 122.820 -0.442 0.000 2.278 19 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 19 A C 1.573 178.806 177.584 -0.585 0.000 1.213 19 A CA 1.406 53.172 52.037 -0.452 0.000 0.840 19 A CB -0.333 18.420 19.000 -0.412 0.000 0.866 19 A HN 0.676 nan 8.150 nan 0.000 0.489 20 H N -1.181 117.590 119.070 -0.499 0.000 2.595 20 H HA 0.234 4.789 4.556 -0.000 0.000 0.265 20 H C 2.371 177.215 175.328 -0.807 0.000 0.953 20 H CA 0.646 56.222 56.048 -0.786 0.000 1.197 20 H CB -0.195 28.752 29.762 -1.359 0.000 1.438 20 H HN 0.515 nan 8.280 nan 0.000 0.531 21 A N 1.279 123.801 122.820 -0.497 0.000 1.969 21 A HA -0.267 4.053 4.320 -0.000 0.000 0.223 21 A C 2.741 180.274 177.584 -0.086 0.000 1.218 21 A CA 2.167 54.048 52.037 -0.261 0.000 0.667 21 A CB -1.301 17.635 19.000 -0.105 0.000 0.826 21 A HN 0.485 nan 8.150 nan 0.000 0.472 22 G N -0.060 108.683 108.800 -0.096 0.000 2.404 22 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.215 22 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.215 22 G C 1.389 176.297 174.900 0.013 0.000 1.174 22 G CA 1.132 46.221 45.100 -0.019 0.000 0.780 22 G HN 0.858 nan 8.290 nan 0.000 0.537 23 E N -0.935 119.252 120.200 -0.021 0.000 2.358 23 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 23 E C 1.870 178.594 176.600 0.207 0.000 1.010 23 E CA 0.309 56.749 56.400 0.066 0.000 0.856 23 E CB -0.443 29.285 29.700 0.047 0.000 0.795 23 E HN 0.696 nan 8.360 nan 0.000 0.504 24 Y N 1.012 121.282 120.300 -0.050 0.000 2.286 24 Y HA 0.040 4.590 4.550 -0.000 0.000 0.293 24 Y C 2.706 178.618 175.900 0.019 0.000 1.124 24 Y CA 0.196 58.268 58.100 -0.046 0.000 1.178 24 Y CB 0.088 38.490 38.460 -0.097 0.000 1.010 24 Y HN 0.245 nan 8.280 nan 0.000 0.536 25 G N 0.103 109.025 108.800 0.203 0.000 2.402 25 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 25 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 25 G C 1.829 176.791 174.900 0.104 0.000 1.162 25 G CA 0.883 46.069 45.100 0.143 0.000 0.777 25 G HN 0.414 nan 8.290 nan 0.000 0.539 26 A N 0.932 123.821 122.820 0.114 0.000 1.858 26 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 26 A C 2.162 179.803 177.584 0.095 0.000 1.190 26 A CA 2.116 54.222 52.037 0.115 0.000 0.617 26 A CB -0.594 18.479 19.000 0.122 0.000 0.827 26 A HN 0.492 nan 8.150 nan 0.000 0.443 27 E N -0.068 120.194 120.200 0.103 0.000 2.058 27 E HA -0.155 4.194 4.350 -0.000 0.000 0.194 27 E C 2.141 178.749 176.600 0.012 0.000 0.997 27 E CA 1.311 57.751 56.400 0.067 0.000 0.801 27 E CB -0.358 29.399 29.700 0.095 0.000 0.746 27 E HN 0.496 nan 8.360 nan 0.000 0.450 28 A N 1.212 124.046 122.820 0.024 0.000 1.903 28 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 28 A C 2.265 179.798 177.584 -0.085 0.000 1.191 28 A CA 1.836 53.866 52.037 -0.013 0.000 0.638 28 A CB -0.883 18.139 19.000 0.037 0.000 0.823 28 A HN 0.371 nan 8.150 nan 0.000 0.451 29 L N -1.267 119.886 121.223 -0.118 0.000 2.027 29 L HA -0.189 4.151 4.340 -0.000 0.000 0.206 29 L C 2.685 179.286 176.870 -0.447 0.000 1.074 29 L CA 1.761 56.379 54.840 -0.371 0.000 0.745 29 L CB -0.589 41.311 42.059 -0.266 0.000 0.898 29 L HN 0.606 nan 8.230 nan 0.000 0.433 30 E N 0.579 120.717 120.200 -0.103 0.000 2.070 30 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 30 E C 2.354 178.937 176.600 -0.028 0.000 1.004 30 E CA 1.442 57.863 56.400 0.035 0.000 0.805 30 E CB 0.066 29.793 29.700 0.045 0.000 0.744 30 E HN 0.343 nan 8.360 nan 0.000 0.451 31 R N -0.053 120.407 120.500 -0.068 0.000 2.091 31 R HA -0.156 4.183 4.340 -0.000 0.000 0.238 31 R C 2.579 178.856 176.300 -0.039 0.000 1.136 31 R CA 1.869 57.934 56.100 -0.058 0.000 0.959 31 R CB -0.383 29.882 30.300 -0.058 0.000 0.856 31 R HN 0.361 nan 8.270 nan 0.000 0.437 32 M N -0.041 119.508 119.600 -0.086 0.000 2.159 32 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 32 M C 1.268 177.581 176.300 0.020 0.000 1.063 32 M CA 1.709 57.004 55.300 -0.009 0.000 1.110 32 M CB 0.035 32.529 32.600 -0.176 0.000 1.374 32 M HN 0.036 nan 8.290 nan 0.000 0.411 33 F N 0.476 120.471 119.950 0.075 0.000 2.234 33 F HA -0.094 4.432 4.527 -0.001 0.000 0.299 33 F C 2.015 177.830 175.800 0.024 0.000 1.087 33 F CA 1.071 59.105 58.000 0.056 0.000 1.340 33 F CB -0.858 38.151 39.000 0.015 0.000 1.031 33 F HN 0.141 nan 8.300 nan 0.000 0.500 34 L N -1.707 119.601 121.223 0.142 0.000 2.162 34 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 34 L C 2.342 179.164 176.870 -0.081 0.000 1.086 34 L CA 0.774 55.633 54.840 0.032 0.000 0.778 34 L CB -0.591 41.464 42.059 -0.006 0.000 0.928 34 L HN -0.035 nan 8.230 nan 0.000 0.446 35 S N -0.659 114.928 115.700 -0.188 0.000 2.395 35 S HA 0.056 4.526 4.470 -0.000 0.000 0.225 35 S C 0.398 174.488 174.600 -0.849 0.000 1.027 35 S CA 0.844 58.707 58.200 -0.562 0.000 0.965 35 S CB 0.056 62.806 63.200 -0.750 0.000 0.812 35 S HN 0.210 nan 8.310 nan 0.000 0.482 36 F N 1.276 121.262 119.950 0.061 0.000 2.660 36 F HA 0.350 4.877 4.527 0.000 0.000 0.352 36 F C -1.885 173.984 175.800 0.115 0.000 1.257 36 F CA -2.123 55.919 58.000 0.068 0.000 1.200 36 F CB 1.227 40.258 39.000 0.051 0.000 1.473 36 F HN -0.037 nan 8.300 nan 0.000 0.561 37 P HA -0.272 nan 4.420 nan 0.000 0.218 37 P C 1.677 179.099 177.300 0.203 0.000 1.154 37 P CA 2.304 65.512 63.100 0.180 0.000 0.872 37 P CB -0.294 31.465 31.700 0.099 0.000 0.790 38 T N -2.154 112.515 114.554 0.191 0.000 2.802 38 T HA -0.203 4.146 4.350 -0.000 0.000 0.269 38 T C 1.733 176.572 174.700 0.232 0.000 1.062 38 T CA 2.307 64.508 62.100 0.169 0.000 1.133 38 T CB -2.011 66.946 68.868 0.147 0.000 0.852 38 T HN 0.340 nan 8.240 nan 0.000 0.485 39 T N 0.029 114.773 114.554 0.316 0.000 2.962 39 T HA 0.026 4.376 4.350 -0.000 0.000 0.270 39 T C 1.752 176.776 174.700 0.539 0.000 1.088 39 T CA 0.828 63.182 62.100 0.423 0.000 1.127 39 T CB -0.443 68.655 68.868 0.384 0.000 0.883 39 T HN 0.466 nan 8.240 nan 0.000 0.493 40 K N 1.476 122.115 120.400 0.399 0.000 2.209 40 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 40 K C 2.660 179.337 176.600 0.128 0.000 1.048 40 K CA 1.615 58.038 56.287 0.226 0.000 0.940 40 K CB -0.612 31.915 32.500 0.046 0.000 0.729 40 K HN 0.690 nan 8.250 nan 0.000 0.451 41 T N -1.376 113.216 114.554 0.063 0.000 2.822 41 T HA -0.226 4.124 4.350 -0.000 0.000 0.270 41 T C 1.628 176.171 174.700 -0.261 0.000 1.064 41 T CA 1.202 63.227 62.100 -0.126 0.000 1.131 41 T CB -0.464 68.258 68.868 -0.243 0.000 0.858 41 T HN 0.233 nan 8.240 nan 0.000 0.483 42 Y N 0.353 120.556 120.300 -0.162 0.000 2.516 42 Y HA 0.338 4.887 4.550 -0.001 0.000 0.291 42 Y C 0.682 176.165 175.900 -0.695 0.000 1.131 42 Y CA -0.241 57.603 58.100 -0.428 0.000 1.281 42 Y CB -0.066 38.030 38.460 -0.607 0.000 1.013 42 Y HN 0.246 nan 8.280 nan 0.000 0.554 43 F N 1.256 121.097 119.950 -0.182 0.000 2.550 43 F HA 0.316 4.842 4.527 -0.000 0.000 0.312 43 F C -1.678 173.893 175.800 -0.382 0.000 1.256 43 F CA -2.397 55.253 58.000 -0.583 0.000 1.182 43 F CB 0.413 38.906 39.000 -0.845 0.000 1.383 43 F HN -0.082 nan 8.300 nan 0.000 0.541 44 P HA -0.180 nan 4.420 nan 0.000 0.219 44 P C 0.928 178.324 177.300 0.161 0.000 1.150 44 P CA 1.507 64.659 63.100 0.086 0.000 0.814 44 P CB -0.047 31.726 31.700 0.122 0.000 0.787 45 H N -2.156 117.009 119.070 0.159 0.000 2.555 45 H HA 0.315 4.870 4.556 -0.001 0.000 0.283 45 H C 0.045 175.642 175.328 0.448 0.000 1.037 45 H CA -0.598 55.596 56.048 0.244 0.000 1.169 45 H CB -1.372 28.527 29.762 0.229 0.000 1.375 45 H HN 0.156 nan 8.280 nan 0.000 0.582 46 F N 0.781 120.632 119.950 -0.165 0.000 2.538 46 F HA 0.195 4.723 4.527 0.000 0.000 0.325 46 F C 0.007 175.740 175.800 -0.112 0.000 1.066 46 F CA -1.451 56.462 58.000 -0.144 0.000 0.946 46 F CB 2.077 40.947 39.000 -0.217 0.000 1.199 46 F HN 0.002 nan 8.300 nan 0.000 0.473 47 D N 2.724 123.144 120.400 0.033 0.000 2.456 47 D HA 0.239 4.879 4.640 -0.000 0.000 0.219 47 D C 0.312 176.609 176.300 -0.004 0.000 1.126 47 D CA -0.043 53.955 54.000 -0.003 0.000 0.890 47 D CB 0.448 41.230 40.800 -0.029 0.000 1.025 47 D HN 0.422 nan 8.370 nan 0.000 0.511 48 L N 2.461 123.657 121.223 -0.045 0.000 2.675 48 L HA 0.070 4.410 4.340 -0.000 0.000 0.239 48 L C 0.931 177.803 176.870 0.004 0.000 1.151 48 L CA -0.207 54.571 54.840 -0.102 0.000 0.905 48 L CB -0.956 40.909 42.059 -0.323 0.000 1.057 48 L HN 0.372 nan 8.230 nan 0.000 0.435 49 S N -1.958 113.759 115.700 0.029 0.000 2.593 49 S HA 0.045 4.515 4.470 -0.000 0.000 0.269 49 S C 0.141 174.821 174.600 0.134 0.000 1.334 49 S CA -0.645 57.597 58.200 0.069 0.000 1.015 49 S CB 0.605 63.832 63.200 0.044 0.000 0.912 49 S HN 0.325 nan 8.310 nan 0.000 0.541 50 H N 0.329 119.419 119.070 0.033 0.000 2.972 50 H HA 0.283 4.839 4.556 -0.000 0.000 0.343 50 H C 1.702 177.048 175.328 0.030 0.000 1.054 50 H CA 0.804 56.875 56.048 0.039 0.000 1.412 50 H CB -0.161 29.619 29.762 0.030 0.000 1.385 50 H HN 1.149 nan 8.280 nan 0.000 0.600 51 G N 3.032 111.846 108.800 0.023 0.000 2.212 51 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.266 51 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.266 51 G C 0.471 175.354 174.900 -0.030 0.000 0.978 51 G CA 0.626 45.642 45.100 -0.139 0.000 0.632 51 G HN 0.815 nan 8.290 nan 0.000 0.537 52 S N 0.516 116.227 115.700 0.020 0.000 2.558 52 S HA 0.461 4.930 4.470 -0.000 0.000 0.293 52 S C 1.896 176.495 174.600 -0.001 0.000 1.292 52 S CA 0.715 58.917 58.200 0.003 0.000 1.063 52 S CB 0.891 64.099 63.200 0.013 0.000 0.831 52 S HN 1.695 nan 8.310 nan 0.000 0.499 53 A N 4.614 127.415 122.820 -0.031 0.000 2.015 53 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 53 A C 2.170 179.721 177.584 -0.055 0.000 1.163 53 A CA 1.450 53.467 52.037 -0.033 0.000 0.646 53 A CB -0.506 18.468 19.000 -0.043 0.000 0.806 53 A HN 0.958 nan 8.150 nan 0.000 0.448 54 Q N -0.459 119.263 119.800 -0.130 0.000 2.046 54 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 54 Q C 2.196 178.164 176.000 -0.054 0.000 0.975 54 Q CA 1.661 57.294 55.803 -0.283 0.000 0.836 54 Q CB -0.384 27.942 28.738 -0.687 0.000 0.896 54 Q HN 0.506 nan 8.270 nan 0.000 0.428 55 V N 1.519 121.479 119.914 0.077 0.000 2.295 55 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 55 V C 2.174 178.383 176.094 0.191 0.000 1.049 55 V CA 1.762 64.203 62.300 0.235 0.000 1.024 55 V CB -0.540 31.426 31.823 0.238 0.000 0.648 55 V HN 0.287 nan 8.190 nan 0.000 0.447 56 K N 0.110 120.581 120.400 0.118 0.000 2.113 56 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 56 K C 2.176 178.834 176.600 0.096 0.000 1.047 56 K CA 1.576 57.920 56.287 0.095 0.000 0.928 56 K CB -0.614 31.920 32.500 0.057 0.000 0.716 56 K HN 0.589 nan 8.250 nan 0.000 0.446 57 G N -0.047 108.809 108.800 0.093 0.000 2.464 57 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.214 57 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.214 57 G C 1.276 176.281 174.900 0.174 0.000 1.218 57 G CA 1.234 46.395 45.100 0.103 0.000 0.794 57 G HN 0.371 nan 8.290 nan 0.000 0.542 58 H N 0.880 120.054 119.070 0.173 0.000 2.353 58 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 58 H C 2.660 178.101 175.328 0.189 0.000 1.103 58 H CA 2.165 58.363 56.048 0.250 0.000 1.293 58 H CB -0.651 29.360 29.762 0.415 0.000 1.372 58 H HN 0.271 nan 8.280 nan 0.000 0.501 59 G N 0.293 109.181 108.800 0.147 0.000 2.469 59 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.220 59 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.220 59 G C 1.720 176.641 174.900 0.035 0.000 1.136 59 G CA 0.978 46.116 45.100 0.064 0.000 0.759 59 G HN 0.490 nan 8.290 nan 0.000 0.562 60 K N 0.306 120.737 120.400 0.052 0.000 2.097 60 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 60 K C 2.450 179.074 176.600 0.040 0.000 1.050 60 K CA 0.924 57.240 56.287 0.049 0.000 0.938 60 K CB -0.025 32.503 32.500 0.047 0.000 0.718 60 K HN 0.071 nan 8.250 nan 0.000 0.442 61 K N 0.478 120.886 120.400 0.014 0.000 2.026 61 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 61 K C 2.148 178.740 176.600 -0.015 0.000 1.048 61 K CA 1.080 57.373 56.287 0.011 0.000 0.929 61 K CB -0.508 32.004 32.500 0.021 0.000 0.713 61 K HN 0.044 nan 8.250 nan 0.000 0.439 62 V N 1.808 121.654 119.914 -0.113 0.000 2.307 62 V HA -0.217 3.902 4.120 -0.000 0.000 0.245 62 V C 2.537 178.674 176.094 0.072 0.000 1.045 62 V CA 1.949 64.219 62.300 -0.051 0.000 1.024 62 V CB -0.797 30.960 31.823 -0.110 0.000 0.651 62 V HN 0.308 nan 8.190 nan 0.000 0.449 63 A N -0.159 122.732 122.820 0.118 0.000 1.902 63 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 63 A C 1.977 179.709 177.584 0.248 0.000 1.181 63 A CA 1.968 54.154 52.037 0.248 0.000 0.623 63 A CB -0.608 18.526 19.000 0.224 0.000 0.818 63 A HN 0.548 nan 8.150 nan 0.000 0.443 64 D N 0.275 120.766 120.400 0.153 0.000 2.117 64 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 64 D C 2.258 178.625 176.300 0.113 0.000 0.987 64 D CA 1.566 55.646 54.000 0.133 0.000 0.829 64 D CB -0.546 40.309 40.800 0.092 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.460 65 A N 0.874 123.749 122.820 0.092 0.000 1.883 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 65 A C 2.438 180.045 177.584 0.039 0.000 1.186 65 A CA 1.143 53.223 52.037 0.072 0.000 0.624 65 A CB -0.875 18.168 19.000 0.072 0.000 0.822 65 A HN 0.214 nan 8.150 nan 0.000 0.444 66 L N -1.033 120.205 121.223 0.025 0.000 2.017 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 66 L C 2.838 179.579 176.870 -0.215 0.000 1.073 66 L CA 1.805 56.583 54.840 -0.104 0.000 0.745 66 L CB -1.026 40.947 42.059 -0.143 0.000 0.894 66 L HN 0.351 nan 8.230 nan 0.000 0.432 67 T N -0.555 113.975 114.554 -0.040 0.000 2.699 67 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 67 T C 1.665 176.333 174.700 -0.054 0.000 1.036 67 T CA 1.965 64.071 62.100 0.010 0.000 1.147 67 T CB -0.363 68.695 68.868 0.315 0.000 0.862 67 T HN 0.292 nan 8.240 nan 0.000 0.446 68 N N 0.996 119.700 118.700 0.007 0.000 2.043 68 N HA -0.075 4.665 4.740 -0.000 0.000 0.193 68 N C 1.959 177.475 175.510 0.011 0.000 1.037 68 N CA 1.541 54.601 53.050 0.018 0.000 0.851 68 N CB -0.460 38.088 38.487 0.103 0.000 1.027 68 N HN 0.369 nan 8.380 nan 0.000 0.422 69 A N -0.072 122.774 122.820 0.043 0.000 1.908 69 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 69 A C 2.428 180.064 177.584 0.087 0.000 1.181 69 A CA 1.640 53.738 52.037 0.103 0.000 0.627 69 A CB -1.019 18.029 19.000 0.080 0.000 0.818 69 A HN 0.191 nan 8.150 nan 0.000 0.445 70 V N -0.223 119.648 119.914 -0.072 0.000 2.282 70 V HA -0.304 3.815 4.120 -0.000 0.000 0.249 70 V C 2.974 178.961 176.094 -0.178 0.000 1.057 70 V CA 2.134 64.274 62.300 -0.267 0.000 1.032 70 V CB -1.101 30.438 31.823 -0.474 0.000 0.645 70 V HN 0.630 nan 8.190 nan 0.000 0.447 71 A N -1.940 120.767 122.820 -0.190 0.000 2.172 71 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 71 A C 1.570 178.976 177.584 -0.297 0.000 1.154 71 A CA 1.120 53.005 52.037 -0.253 0.000 0.701 71 A CB -0.440 18.361 19.000 -0.331 0.000 0.789 71 A HN 0.717 nan 8.150 nan 0.000 0.465 72 H N -1.550 117.518 119.070 -0.004 0.000 2.510 72 H HA 0.158 4.714 4.556 -0.000 0.000 0.266 72 H C 1.453 176.793 175.328 0.020 0.000 1.146 72 H CA 0.159 56.212 56.048 0.008 0.000 0.993 72 H CB 0.071 29.841 29.762 0.012 0.000 1.727 72 H HN 0.203 nan 8.280 nan 0.000 0.590 73 V N 0.667 120.633 119.914 0.087 0.000 2.764 73 V HA -0.201 3.919 4.120 -0.000 0.000 0.261 73 V C 0.943 177.084 176.094 0.078 0.000 1.108 73 V CA 2.070 64.419 62.300 0.082 0.000 1.129 73 V CB 0.067 31.872 31.823 -0.031 0.000 0.701 73 V HN 0.370 nan 8.190 nan 0.000 0.495 74 D N -0.643 119.799 120.400 0.070 0.000 2.402 74 D HA 0.152 4.792 4.640 -0.000 0.000 0.216 74 D C 0.158 176.489 176.300 0.051 0.000 1.128 74 D CA 0.433 54.464 54.000 0.051 0.000 0.833 74 D CB 0.620 41.443 40.800 0.038 0.000 0.971 74 D HN 0.621 nan 8.370 nan 0.000 0.503 75 D N 0.014 120.455 120.400 0.068 0.000 3.671 75 D HA 0.103 4.743 4.640 -0.000 0.000 0.291 75 D C 1.190 177.502 176.300 0.019 0.000 1.373 75 D CA -0.036 53.982 54.000 0.029 0.000 0.753 75 D CB 0.040 40.844 40.800 0.008 0.000 1.338 75 D HN -0.208 nan 8.370 nan 0.000 0.690 76 M N -0.117 119.505 119.600 0.037 0.000 2.156 76 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 76 M C -0.849 175.442 176.300 -0.016 0.000 1.067 76 M CA 1.252 56.568 55.300 0.025 0.000 1.131 76 M CB -1.043 31.571 32.600 0.023 0.000 1.368 76 M HN 0.104 nan 8.290 nan 0.000 0.416 77 P HA -0.193 nan 4.420 nan 0.000 0.220 77 P C 0.332 177.613 177.300 -0.031 0.000 1.155 77 P CA 1.643 64.725 63.100 -0.030 0.000 0.880 77 P CB -0.263 31.421 31.700 -0.025 0.000 0.790 78 N N -1.533 117.141 118.700 -0.043 0.000 2.405 78 N HA 0.082 4.822 4.740 -0.000 0.000 0.175 78 N C 1.539 177.000 175.510 -0.082 0.000 1.051 78 N CA 0.727 53.743 53.050 -0.056 0.000 0.899 78 N CB -0.669 37.778 38.487 -0.066 0.000 1.000 78 N HN 0.042 nan 8.380 nan 0.000 0.451 79 A N 0.219 122.976 122.820 -0.105 0.000 2.119 79 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 79 A C 1.258 178.835 177.584 -0.011 0.000 1.153 79 A CA 0.787 52.752 52.037 -0.120 0.000 0.692 79 A CB -0.165 18.772 19.000 -0.104 0.000 0.799 79 A HN 0.248 nan 8.150 nan 0.000 0.458 80 L N -0.578 120.643 121.223 -0.004 0.000 3.298 80 L HA 0.081 4.421 4.340 -0.000 0.000 0.296 80 L C 1.995 178.878 176.870 0.022 0.000 1.237 80 L CA 0.625 55.476 54.840 0.018 0.000 1.038 80 L CB 0.197 42.257 42.059 0.002 0.000 1.423 80 L HN 0.391 nan 8.230 nan 0.000 0.605 81 S N 1.019 116.726 115.700 0.011 0.000 2.387 81 S HA -0.253 4.217 4.470 -0.000 0.000 0.230 81 S C 2.115 176.743 174.600 0.048 0.000 1.035 81 S CA 1.308 59.520 58.200 0.021 0.000 1.014 81 S CB -0.175 63.031 63.200 0.010 0.000 0.836 81 S HN 0.398 nan 8.310 nan 0.000 0.466 82 A N 1.790 124.641 122.820 0.052 0.000 1.902 82 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 82 A C 2.366 180.012 177.584 0.102 0.000 1.181 82 A CA 1.388 53.466 52.037 0.069 0.000 0.623 82 A CB -0.823 18.213 19.000 0.061 0.000 0.818 82 A HN 0.552 nan 8.150 nan 0.000 0.443 83 L N 0.469 121.765 121.223 0.121 0.000 2.201 83 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 83 L C 2.892 179.915 176.870 0.256 0.000 1.105 83 L CA 1.398 56.365 54.840 0.212 0.000 0.775 83 L CB -0.292 41.883 42.059 0.192 0.000 0.913 83 L HN 0.626 nan 8.230 nan 0.000 0.440 84 S N -1.939 113.838 115.700 0.127 0.000 2.428 84 S HA -0.191 4.279 4.470 -0.000 0.000 0.230 84 S C 1.670 176.318 174.600 0.080 0.000 1.014 84 S CA 0.953 59.207 58.200 0.090 0.000 0.957 84 S CB -0.186 63.030 63.200 0.025 0.000 0.784 84 S HN 0.432 nan 8.310 nan 0.000 0.499 85 D N 1.068 121.523 120.400 0.092 0.000 2.162 85 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 85 D C 1.921 178.271 176.300 0.085 0.000 0.964 85 D CA 0.654 54.719 54.000 0.108 0.000 0.847 85 D CB -0.119 40.779 40.800 0.163 0.000 0.988 85 D HN 0.360 nan 8.370 nan 0.000 0.480 86 L N 0.936 122.220 121.223 0.101 0.000 2.012 86 L HA -0.178 4.161 4.340 -0.000 0.000 0.210 86 L C 2.015 178.863 176.870 -0.036 0.000 1.073 86 L CA 2.031 56.891 54.840 0.034 0.000 0.748 86 L CB -0.815 41.249 42.059 0.009 0.000 0.891 86 L HN 0.060 nan 8.230 nan 0.000 0.431 87 H N -1.108 117.987 119.070 0.041 0.000 2.470 87 H HA 0.177 4.733 4.556 -0.000 0.000 0.289 87 H C 2.056 177.278 175.328 -0.178 0.000 1.033 87 H CA 1.024 57.115 56.048 0.072 0.000 1.331 87 H CB -0.162 29.787 29.762 0.311 0.000 1.414 87 H HN 0.496 nan 8.280 nan 0.000 0.545 88 A N 0.216 122.843 122.820 -0.321 0.000 1.874 88 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 88 A C 1.591 178.728 177.584 -0.746 0.000 1.189 88 A CA 1.191 52.611 52.037 -1.028 0.000 0.615 88 A CB -0.120 18.318 19.000 -0.937 0.000 0.830 88 A HN 0.390 nan 8.150 nan 0.000 0.443 89 H N -0.507 118.445 119.070 -0.197 0.000 2.361 89 H HA 0.131 4.687 4.556 -0.000 0.000 0.308 89 H C 1.715 176.989 175.328 -0.089 0.000 1.053 89 H CA 1.188 57.160 56.048 -0.126 0.000 1.377 89 H CB -0.130 29.585 29.762 -0.078 0.000 1.434 89 H HN 0.278 nan 8.280 nan 0.000 0.548 90 K N 0.978 121.403 120.400 0.042 0.000 2.005 90 K HA 0.059 4.379 4.320 -0.000 0.000 0.206 90 K C 2.500 179.087 176.600 -0.023 0.000 1.044 90 K CA 0.458 56.747 56.287 0.003 0.000 0.942 90 K CB -0.524 31.972 32.500 -0.006 0.000 0.727 90 K HN 0.159 nan 8.250 nan 0.000 0.439 91 L N 0.430 121.623 121.223 -0.050 0.000 2.044 91 L HA 0.025 4.365 4.340 -0.000 0.000 0.205 91 L C 0.442 177.336 176.870 0.039 0.000 1.075 91 L CA 0.435 55.257 54.840 -0.029 0.000 0.747 91 L CB -0.396 41.600 42.059 -0.106 0.000 0.903 91 L HN 0.236 nan 8.230 nan 0.000 0.435 92 R N 0.015 120.511 120.500 -0.006 0.000 3.209 92 R HA -0.117 4.223 4.340 -0.000 0.000 0.252 92 R C -0.905 175.532 176.300 0.229 0.000 0.958 92 R CA -0.173 55.932 56.100 0.008 0.000 0.651 92 R CB -2.090 28.218 30.300 0.014 0.000 1.142 92 R HN 0.116 nan 8.270 nan 0.000 0.441 93 V N 1.227 121.298 119.914 0.261 0.000 2.498 93 V HA 0.059 4.179 4.120 -0.000 0.000 0.279 93 V C 1.098 177.370 176.094 0.297 0.000 1.048 93 V CA -0.330 62.011 62.300 0.069 0.000 0.967 93 V CB 1.486 33.083 31.823 -0.377 0.000 0.988 93 V HN 0.222 nan 8.190 nan 0.000 0.473 94 D N 6.114 126.659 120.400 0.242 0.000 2.458 94 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 94 D C -1.566 174.800 176.300 0.111 0.000 1.146 94 D CA -1.255 52.876 54.000 0.219 0.000 0.877 94 D CB 2.007 42.923 40.800 0.194 0.000 1.176 94 D HN 0.249 nan 8.370 nan 0.000 0.461 95 P HA -0.180 nan 4.420 nan 0.000 0.217 95 P C 1.528 178.920 177.300 0.152 0.000 1.151 95 P CA 0.444 63.605 63.100 0.102 0.000 0.849 95 P CB 0.238 31.825 31.700 -0.189 0.000 0.787 96 V N -0.128 119.807 119.914 0.035 0.000 2.828 96 V HA -0.225 3.894 4.120 -0.000 0.000 0.260 96 V C 1.777 177.840 176.094 -0.052 0.000 1.101 96 V CA 1.820 64.115 62.300 -0.008 0.000 1.123 96 V CB -1.070 30.744 31.823 -0.014 0.000 0.704 96 V HN 0.163 nan 8.190 nan 0.000 0.493 97 N N -0.573 118.068 118.700 -0.098 0.000 2.354 97 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 97 N C 1.565 176.891 175.510 -0.307 0.000 1.021 97 N CA 1.203 54.107 53.050 -0.244 0.000 0.887 97 N CB -0.200 38.055 38.487 -0.386 0.000 0.974 97 N HN 0.540 nan 8.380 nan 0.000 0.437 98 F N 2.122 121.981 119.950 -0.152 0.000 2.186 98 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 98 F C 2.399 178.122 175.800 -0.129 0.000 1.090 98 F CA 0.944 58.856 58.000 -0.147 0.000 1.307 98 F CB -0.172 38.719 39.000 -0.180 0.000 1.019 98 F HN 0.098 nan 8.300 nan 0.000 0.489 99 K N 0.692 121.115 120.400 0.039 0.000 2.211 99 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 99 K C 1.717 178.266 176.600 -0.086 0.000 1.050 99 K CA 1.339 57.613 56.287 -0.021 0.000 0.945 99 K CB -0.549 31.922 32.500 -0.048 0.000 0.732 99 K HN 0.317 nan 8.250 nan 0.000 0.451 100 L N 0.607 121.716 121.223 -0.190 0.000 2.072 100 L HA -0.088 4.252 4.340 -0.000 0.000 0.205 100 L C 2.516 179.318 176.870 -0.113 0.000 1.079 100 L CA 0.475 55.107 54.840 -0.347 0.000 0.752 100 L CB -0.450 41.298 42.059 -0.518 0.000 0.906 100 L HN 0.199 nan 8.230 nan 0.000 0.436 101 L N -0.679 120.498 121.223 -0.077 0.000 2.109 101 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 101 L C 2.541 179.426 176.870 0.024 0.000 1.086 101 L CA 1.540 56.365 54.840 -0.026 0.000 0.760 101 L CB -0.382 41.641 42.059 -0.059 0.000 0.910 101 L HN 0.048 nan 8.230 nan 0.000 0.437 102 S N -0.943 114.778 115.700 0.035 0.000 2.359 102 S HA -0.273 4.197 4.470 -0.000 0.000 0.224 102 S C 1.996 176.644 174.600 0.081 0.000 1.035 102 S CA 1.423 59.656 58.200 0.055 0.000 1.018 102 S CB -0.779 62.450 63.200 0.048 0.000 0.876 102 S HN 0.681 nan 8.310 nan 0.000 0.448 103 H N 0.300 119.381 119.070 0.017 0.000 2.422 103 H HA -0.097 4.460 4.556 0.000 0.000 0.298 103 H C 1.849 177.210 175.328 0.055 0.000 1.098 103 H CA 1.640 57.716 56.048 0.047 0.000 1.315 103 H CB -0.287 29.501 29.762 0.044 0.000 1.382 103 H HN 0.416 nan 8.280 nan 0.000 0.523 104 C N 0.598 119.913 119.300 0.026 0.000 2.464 104 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 104 C C 2.885 177.832 174.990 -0.071 0.000 1.375 104 C CA -0.277 58.720 59.018 -0.035 0.000 1.761 104 C CB -0.812 26.960 27.740 0.054 0.000 1.944 104 C HN 0.463 nan 8.230 nan 0.000 0.509 105 L N 0.412 121.628 121.223 -0.011 0.000 2.017 105 L HA -0.095 4.244 4.340 -0.000 0.000 0.208 105 L C 2.429 179.293 176.870 -0.010 0.000 1.073 105 L CA 1.735 56.599 54.840 0.040 0.000 0.745 105 L CB -1.586 40.547 42.059 0.125 0.000 0.894 105 L HN 0.216 nan 8.230 nan 0.000 0.432 106 L N -1.050 120.150 121.223 -0.039 0.000 2.013 106 L HA -0.213 4.126 4.340 -0.000 0.000 0.212 106 L C 2.610 179.291 176.870 -0.316 0.000 1.073 106 L CA 1.301 56.088 54.840 -0.089 0.000 0.753 106 L CB -0.904 41.115 42.059 -0.067 0.000 0.890 106 L HN -0.007 nan 8.230 nan 0.000 0.432 107 V N -0.989 118.713 119.914 -0.353 0.000 2.255 107 V HA -0.344 3.776 4.120 -0.000 0.000 0.247 107 V C 2.431 178.297 176.094 -0.380 0.000 1.051 107 V CA 2.289 64.355 62.300 -0.391 0.000 1.018 107 V CB -0.880 30.749 31.823 -0.324 0.000 0.641 107 V HN 0.518 nan 8.190 nan 0.000 0.445 108 T N 0.218 114.605 114.554 -0.278 0.000 2.720 108 T HA -0.208 4.141 4.350 -0.000 0.000 0.268 108 T C 1.853 176.336 174.700 -0.362 0.000 1.037 108 T CA 1.586 63.518 62.100 -0.279 0.000 1.144 108 T CB -0.357 68.426 68.868 -0.143 0.000 0.864 108 T HN 0.168 nan 8.240 nan 0.000 0.444 109 L N 1.069 122.117 121.223 -0.293 0.000 2.056 109 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 109 L C 2.707 179.311 176.870 -0.443 0.000 1.078 109 L CA 1.557 56.245 54.840 -0.254 0.000 0.749 109 L CB -1.148 40.889 42.059 -0.036 0.000 0.901 109 L HN 0.262 nan 8.230 nan 0.000 0.433 110 A N -1.131 121.199 122.820 -0.815 0.000 2.015 110 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 110 A C 2.307 179.518 177.584 -0.622 0.000 1.163 110 A CA 1.381 52.718 52.037 -1.166 0.000 0.646 110 A CB -0.753 17.308 19.000 -1.565 0.000 0.806 110 A HN 0.408 nan 8.150 nan 0.000 0.448 111 A N -1.981 120.483 122.820 -0.593 0.000 2.167 111 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 111 A C 1.751 178.907 177.584 -0.713 0.000 1.151 111 A CA 1.134 52.807 52.037 -0.606 0.000 0.735 111 A CB -0.459 18.140 19.000 -0.669 0.000 0.802 111 A HN 0.629 nan 8.150 nan 0.000 0.467 112 H N -1.612 117.251 119.070 -0.344 0.000 3.017 112 H HA 0.317 4.872 4.556 -0.000 0.000 0.255 112 H C -0.097 175.145 175.328 -0.142 0.000 0.990 112 H CA 0.098 55.977 56.048 -0.281 0.000 1.205 112 H CB 0.375 29.831 29.762 -0.510 0.000 1.460 112 H HN 0.278 nan 8.280 nan 0.000 0.478 113 L N 4.358 125.557 121.223 -0.039 0.000 2.494 113 L HA 0.186 4.526 4.340 -0.000 0.000 0.251 113 L C -1.420 175.475 176.870 0.041 0.000 1.119 113 L CA -1.388 53.475 54.840 0.038 0.000 1.026 113 L CB 1.331 43.451 42.059 0.103 0.000 1.370 113 L HN -0.026 nan 8.230 nan 0.000 0.426 114 P HA -0.184 nan 4.420 nan 0.000 0.215 114 P C 1.276 178.617 177.300 0.067 0.000 1.157 114 P CA 1.320 64.436 63.100 0.025 0.000 0.863 114 P CB 0.535 32.235 31.700 0.001 0.000 0.787 115 A N -0.224 122.632 122.820 0.060 0.000 2.016 115 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 115 A C 1.949 179.578 177.584 0.076 0.000 1.162 115 A CA 1.162 53.235 52.037 0.060 0.000 0.662 115 A CB -0.767 18.258 19.000 0.042 0.000 0.812 115 A HN 0.134 nan 8.150 nan 0.000 0.450 116 E N -1.258 119.001 120.200 0.098 0.000 2.250 116 E HA 0.099 4.449 4.350 -0.000 0.000 0.192 116 E C 0.197 176.881 176.600 0.139 0.000 0.986 116 E CA 0.043 56.505 56.400 0.103 0.000 0.849 116 E CB -0.164 29.599 29.700 0.105 0.000 0.797 116 E HN 0.508 nan 8.360 nan 0.000 0.482 117 F N 3.062 123.025 119.950 0.023 0.000 2.679 117 F HA 0.100 4.627 4.527 -0.001 0.000 0.351 117 F C 0.126 175.958 175.800 0.053 0.000 1.279 117 F CA -0.306 57.712 58.000 0.029 0.000 1.227 117 F CB -0.432 38.559 39.000 -0.014 0.000 1.623 117 F HN -0.186 nan 8.300 nan 0.000 0.666 118 T N 1.866 116.359 114.554 -0.101 0.000 2.927 118 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 118 T C -1.711 172.893 174.700 -0.159 0.000 0.998 118 T CA -2.074 59.982 62.100 -0.073 0.000 1.019 118 T CB 1.575 70.424 68.868 -0.031 0.000 1.061 118 T HN 0.065 nan 8.240 nan 0.000 0.518 119 P HA -0.144 nan 4.420 nan 0.000 0.217 119 P C 1.493 178.707 177.300 -0.144 0.000 1.151 119 P CA 1.630 64.654 63.100 -0.126 0.000 0.849 119 P CB -0.197 31.456 31.700 -0.078 0.000 0.787 120 A N -1.157 121.601 122.820 -0.102 0.000 1.898 120 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 120 A C 2.271 179.805 177.584 -0.083 0.000 1.183 120 A CA 1.353 53.342 52.037 -0.081 0.000 0.622 120 A CB -1.410 17.560 19.000 -0.051 0.000 0.824 120 A HN 0.020 nan 8.150 nan 0.000 0.444 121 V N -0.258 119.593 119.914 -0.105 0.000 2.427 121 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 121 V C 2.414 178.430 176.094 -0.130 0.000 1.051 121 V CA 2.202 64.445 62.300 -0.095 0.000 1.048 121 V CB -1.094 30.677 31.823 -0.087 0.000 0.666 121 V HN 0.865 nan 8.190 nan 0.000 0.456 122 H N 0.173 118.952 119.070 -0.484 0.000 2.387 122 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 122 H C 2.203 177.414 175.328 -0.194 0.000 1.090 122 H CA 1.214 56.897 56.048 -0.608 0.000 1.332 122 H CB 0.157 29.351 29.762 -0.946 0.000 1.386 122 H HN 0.424 nan 8.280 nan 0.000 0.516 123 A N -0.006 122.784 122.820 -0.050 0.000 1.929 123 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 123 A C 2.545 180.149 177.584 0.033 0.000 1.176 123 A CA 1.387 53.398 52.037 -0.042 0.000 0.628 123 A CB -0.559 18.390 19.000 -0.086 0.000 0.816 123 A HN 0.456 nan 8.150 nan 0.000 0.444 124 S N 0.008 115.723 115.700 0.026 0.000 2.355 124 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 124 S C 1.843 176.519 174.600 0.127 0.000 1.031 124 S CA 1.390 59.622 58.200 0.052 0.000 0.993 124 S CB -0.463 62.746 63.200 0.016 0.000 0.859 124 S HN 0.498 nan 8.310 nan 0.000 0.453 125 L N 1.159 122.475 121.223 0.154 0.000 2.042 125 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 125 L C 2.359 179.389 176.870 0.265 0.000 1.076 125 L CA 1.586 56.583 54.840 0.261 0.000 0.749 125 L CB -0.593 41.633 42.059 0.279 0.000 0.893 125 L HN 0.305 nan 8.230 nan 0.000 0.432 126 D N -0.008 120.522 120.400 0.218 0.000 2.123 126 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 126 D C 2.183 178.554 176.300 0.118 0.000 0.992 126 D CA 1.357 55.462 54.000 0.176 0.000 0.833 126 D CB 0.176 41.088 40.800 0.188 0.000 0.954 126 D HN 0.131 nan 8.370 nan 0.000 0.455 127 K N -0.849 119.621 120.400 0.116 0.000 2.097 127 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 127 K C 1.978 178.643 176.600 0.109 0.000 1.050 127 K CA 0.748 57.085 56.287 0.084 0.000 0.938 127 K CB -0.282 32.262 32.500 0.074 0.000 0.718 127 K HN 0.190 nan 8.250 nan 0.000 0.442 128 F N 2.076 122.028 119.950 0.003 0.000 2.075 128 F HA -0.172 4.355 4.527 0.000 0.000 0.297 128 F C 1.720 177.503 175.800 -0.029 0.000 1.113 128 F CA 1.408 59.396 58.000 -0.020 0.000 1.218 128 F CB -0.460 38.527 39.000 -0.022 0.000 0.984 128 F HN -0.123 nan 8.300 nan 0.000 0.472 129 L N -0.062 121.043 121.223 -0.196 0.000 2.131 129 L HA -0.184 4.155 4.340 -0.000 0.000 0.210 129 L C 2.719 179.463 176.870 -0.210 0.000 1.092 129 L CA 1.066 55.732 54.840 -0.290 0.000 0.759 129 L CB -1.162 40.864 42.059 -0.056 0.000 0.903 129 L HN 0.296 nan 8.230 nan 0.000 0.435 130 A N -1.178 121.573 122.820 -0.114 0.000 1.930 130 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 130 A C 2.540 180.036 177.584 -0.146 0.000 1.175 130 A CA 1.856 53.835 52.037 -0.098 0.000 0.627 130 A CB -0.482 18.492 19.000 -0.044 0.000 0.815 130 A HN 0.324 nan 8.150 nan 0.000 0.443 131 S N -0.695 114.911 115.700 -0.157 0.000 2.368 131 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 131 S C 1.929 176.390 174.600 -0.232 0.000 1.029 131 S CA 1.408 59.515 58.200 -0.156 0.000 0.988 131 S CB -0.419 62.728 63.200 -0.088 0.000 0.838 131 S HN 0.284 nan 8.310 nan 0.000 0.462 132 V N 1.412 121.109 119.914 -0.362 0.000 2.287 132 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 132 V C 2.609 178.519 176.094 -0.307 0.000 1.053 132 V CA 2.270 64.350 62.300 -0.366 0.000 1.027 132 V CB -0.989 30.533 31.823 -0.501 0.000 0.646 132 V HN 0.471 nan 8.190 nan 0.000 0.447 133 S N -0.627 114.892 115.700 -0.302 0.000 2.382 133 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 133 S C 2.050 176.366 174.600 -0.473 0.000 1.027 133 S CA 1.884 59.837 58.200 -0.411 0.000 0.991 133 S CB -0.406 62.637 63.200 -0.262 0.000 0.823 133 S HN 0.697 nan 8.310 nan 0.000 0.469 134 T N 1.975 116.343 114.554 -0.310 0.000 2.788 134 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 134 T C 1.903 176.457 174.700 -0.244 0.000 1.044 134 T CA 1.173 63.117 62.100 -0.258 0.000 1.139 134 T CB -0.325 68.440 68.868 -0.170 0.000 0.867 134 T HN 0.198 nan 8.240 nan 0.000 0.454 135 V N 1.654 121.435 119.914 -0.222 0.000 2.229 135 V HA -0.069 4.051 4.120 -0.000 0.000 0.243 135 V C 2.428 178.408 176.094 -0.190 0.000 1.042 135 V CA 1.396 63.596 62.300 -0.166 0.000 1.000 135 V CB -0.762 30.983 31.823 -0.131 0.000 0.637 135 V HN 0.439 nan 8.190 nan 0.000 0.446 136 L N -0.009 121.054 121.223 -0.266 0.000 2.450 136 L HA -0.179 4.161 4.340 -0.000 0.000 0.225 136 L C 2.124 178.818 176.870 -0.294 0.000 1.145 136 L CA 1.474 56.149 54.840 -0.275 0.000 0.801 136 L CB -0.808 41.009 42.059 -0.404 0.000 0.924 136 L HN 0.394 nan 8.230 nan 0.000 0.447 137 T N -2.046 112.259 114.554 -0.415 0.000 3.001 137 T HA -0.008 4.342 4.350 -0.000 0.000 0.251 137 T C 1.930 176.561 174.700 -0.116 0.000 1.040 137 T CA 0.759 62.590 62.100 -0.449 0.000 0.985 137 T CB 0.268 68.676 68.868 -0.766 0.000 1.011 137 T HN 0.497 nan 8.240 nan 0.000 0.509 138 S N 1.951 117.597 115.700 -0.091 0.000 2.419 138 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 138 S C 1.686 176.305 174.600 0.032 0.000 1.019 138 S CA 0.823 59.002 58.200 -0.034 0.000 0.982 138 S CB -0.240 62.931 63.200 -0.048 0.000 0.789 138 S HN 0.258 nan 8.310 nan 0.000 0.490 139 K N 0.266 120.703 120.400 0.062 0.000 2.404 139 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 139 K C 1.047 177.629 176.600 -0.031 0.000 1.023 139 K CA 0.066 56.367 56.287 0.022 0.000 1.094 139 K CB -0.698 31.791 32.500 -0.018 0.000 0.841 139 K HN 0.536 nan 8.250 nan 0.000 0.523 140 Y N 2.160 122.380 120.300 -0.133 0.000 2.241 140 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 140 Y C 1.158 177.029 175.900 -0.049 0.000 1.166 140 Y CA 1.218 59.250 58.100 -0.113 0.000 1.203 140 Y CB 0.172 38.591 38.460 -0.069 0.000 0.977 140 Y HN 0.224 nan 8.280 nan 0.000 0.529 141 R N 0.000 120.567 120.500 0.111 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.151 56.100 0.085 0.000 0.921 141 R CB 0.000 30.353 30.300 0.089 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535