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_C 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 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 2 L N 2.893 124.126 121.223 0.017 0.000 2.281 2 L HA 0.568 4.924 4.340 0.027 0.000 0.285 2 L C 0.760 177.639 176.870 0.015 0.000 1.074 2 L CA 0.137 54.993 54.840 0.028 0.000 0.817 2 L CB 1.643 43.733 42.059 0.051 0.000 1.168 2 L HN 0.978 nan 8.230 nan 0.000 0.434 3 S N 3.429 119.135 115.700 0.010 0.000 2.693 3 S HA 0.434 4.920 4.470 0.027 0.000 0.276 3 S C -1.983 172.617 174.600 -0.000 0.000 1.192 3 S CA -1.299 56.903 58.200 0.003 0.000 0.994 3 S CB 1.561 64.761 63.200 -0.001 0.000 1.012 3 S HN 0.365 nan 8.310 nan 0.000 0.550 4 P HA 0.077 nan 4.420 nan 0.000 0.222 4 P C 1.189 178.485 177.300 -0.008 0.000 1.147 4 P CA 1.388 64.485 63.100 -0.005 0.000 0.790 4 P CB -0.130 31.568 31.700 -0.003 0.000 0.780 5 A N -0.365 122.451 122.820 -0.007 0.000 1.898 5 A HA -0.133 4.203 4.320 0.027 0.000 0.214 5 A C 1.980 179.557 177.584 -0.011 0.000 1.183 5 A CA 1.420 53.452 52.037 -0.009 0.000 0.622 5 A CB -1.042 17.953 19.000 -0.008 0.000 0.824 5 A HN 0.056 nan 8.150 nan 0.000 0.444 6 D N 0.306 120.701 120.400 -0.008 0.000 2.097 6 D HA -0.138 4.518 4.640 0.027 0.000 0.195 6 D C 1.834 178.117 176.300 -0.029 0.000 0.989 6 D CA 1.428 55.424 54.000 -0.007 0.000 0.827 6 D CB -0.299 40.508 40.800 0.012 0.000 0.966 6 D HN 0.450 nan 8.370 nan 0.000 0.456 7 K N 0.281 120.662 120.400 -0.032 0.000 2.044 7 K HA -0.121 4.215 4.320 0.027 0.000 0.210 7 K C 2.244 178.807 176.600 -0.062 0.000 1.049 7 K CA 1.423 57.673 56.287 -0.061 0.000 0.927 7 K CB -0.293 32.184 32.500 -0.037 0.000 0.713 7 K HN 0.041 nan 8.250 nan 0.000 0.443 8 T N 1.158 115.692 114.554 -0.034 0.000 2.746 8 T HA -0.108 4.258 4.350 0.027 0.000 0.267 8 T C 1.501 176.189 174.700 -0.020 0.000 1.039 8 T CA 1.654 63.740 62.100 -0.023 0.000 1.142 8 T CB -0.296 68.564 68.868 -0.012 0.000 0.866 8 T HN 0.233 nan 8.240 nan 0.000 0.444 9 N N 0.564 119.252 118.700 -0.021 0.000 2.188 9 N HA -0.037 4.719 4.740 0.027 0.000 0.184 9 N C 1.799 177.303 175.510 -0.010 0.000 1.018 9 N CA 0.595 53.640 53.050 -0.008 0.000 0.858 9 N CB -0.576 37.907 38.487 -0.006 0.000 0.989 9 N HN 0.178 nan 8.380 nan 0.000 0.426 10 V N 0.925 120.796 119.914 -0.071 0.000 2.221 10 V HA -0.206 3.930 4.120 0.027 0.000 0.242 10 V C 2.109 178.163 176.094 -0.067 0.000 1.041 10 V CA 1.498 63.702 62.300 -0.159 0.000 0.995 10 V CB -0.515 31.030 31.823 -0.464 0.000 0.635 10 V HN 0.134 nan 8.190 nan 0.000 0.448 11 K N 0.597 120.945 120.400 -0.088 0.000 2.097 11 K HA -0.252 4.084 4.320 0.027 0.000 0.214 11 K C 2.089 178.721 176.600 0.052 0.000 1.052 11 K CA 1.998 58.277 56.287 -0.012 0.000 0.932 11 K CB -1.128 31.355 32.500 -0.027 0.000 0.716 11 K HN 0.522 nan 8.250 nan 0.000 0.455 12 A N 0.480 123.319 122.820 0.033 0.000 1.829 12 A HA -0.139 4.197 4.320 0.027 0.000 0.216 12 A C 2.364 179.993 177.584 0.074 0.000 1.207 12 A CA 2.619 54.682 52.037 0.043 0.000 0.622 12 A CB -1.476 17.543 19.000 0.030 0.000 0.846 12 A HN 0.337 nan 8.150 nan 0.000 0.447 13 A N -1.765 121.113 122.820 0.097 0.000 1.892 13 A HA -0.259 4.077 4.320 0.027 0.000 0.218 13 A C 2.192 179.869 177.584 0.155 0.000 1.188 13 A CA 1.732 53.849 52.037 0.135 0.000 0.631 13 A CB -1.168 17.941 19.000 0.181 0.000 0.822 13 A HN 0.840 nan 8.150 nan 0.000 0.447 14 W N 0.415 121.715 121.300 -0.001 0.000 2.333 14 W HA -0.191 4.467 4.660 -0.004 0.000 0.316 14 W C 2.266 178.789 176.519 0.006 0.000 1.215 14 W CA 1.808 59.155 57.345 0.004 0.000 1.278 14 W CB -0.637 28.787 29.460 -0.061 0.000 1.154 14 W HN 0.412 nan 8.180 nan 0.000 0.486 15 G N 0.618 109.471 108.800 0.087 0.000 2.475 15 G HA2 -0.375 3.601 3.960 0.027 0.000 0.220 15 G HA3 -0.375 3.601 3.960 0.027 0.000 0.220 15 G C 1.390 176.245 174.900 -0.075 0.000 1.125 15 G CA 1.499 46.596 45.100 -0.007 0.000 0.755 15 G HN 0.219 nan 8.290 nan 0.000 0.565 16 K N 0.222 120.594 120.400 -0.046 0.000 2.148 16 K HA 0.078 4.414 4.320 0.027 0.000 0.204 16 K C 2.421 178.981 176.600 -0.066 0.000 1.050 16 K CA 0.764 57.033 56.287 -0.029 0.000 0.942 16 K CB -0.394 32.122 32.500 0.025 0.000 0.724 16 K HN 0.162 nan 8.250 nan 0.000 0.446 17 V N 0.207 120.003 119.914 -0.197 0.000 2.407 17 V HA -0.100 4.036 4.120 0.027 0.000 0.248 17 V C 1.777 177.673 176.094 -0.331 0.000 1.055 17 V CA 1.476 63.608 62.300 -0.280 0.000 1.049 17 V CB -1.293 30.097 31.823 -0.721 0.000 0.662 17 V HN 0.694 nan 8.190 nan 0.000 0.455 18 G N 0.475 109.061 108.800 -0.356 0.000 2.690 18 G HA2 -0.393 3.583 3.960 0.027 0.000 0.334 18 G HA3 -0.393 3.583 3.960 0.027 0.000 0.334 18 G C 0.932 175.599 174.900 -0.389 0.000 1.250 18 G CA 0.816 45.731 45.100 -0.308 0.000 0.994 18 G HN 1.325 nan 8.290 nan 0.000 0.549 19 A N -0.029 122.500 122.820 -0.484 0.000 2.324 19 A HA 0.440 4.775 4.320 0.027 0.000 0.240 19 A C 1.224 178.360 177.584 -0.748 0.000 1.347 19 A CA 1.315 53.035 52.037 -0.528 0.000 1.036 19 A CB -0.507 18.217 19.000 -0.460 0.000 0.917 19 A HN 0.663 nan 8.150 nan 0.000 0.519 20 H N -1.711 117.052 119.070 -0.512 0.000 2.986 20 H HA 0.282 4.850 4.556 0.020 0.000 0.267 20 H C 2.193 177.086 175.328 -0.724 0.000 1.072 20 H CA 0.511 56.083 56.048 -0.794 0.000 1.202 20 H CB -0.078 28.775 29.762 -1.515 0.000 1.535 20 H HN 0.527 nan 8.280 nan 0.000 0.522 21 A N 1.344 123.927 122.820 -0.395 0.000 1.923 21 A HA -0.273 4.063 4.320 0.027 0.000 0.222 21 A C 2.685 180.238 177.584 -0.053 0.000 1.258 21 A CA 2.401 54.335 52.037 -0.170 0.000 0.670 21 A CB -1.333 17.648 19.000 -0.031 0.000 0.834 21 A HN 0.469 nan 8.150 nan 0.000 0.470 22 G N -1.150 107.612 108.800 -0.063 0.000 2.480 22 G HA2 -0.298 3.678 3.960 0.027 0.000 0.216 22 G HA3 -0.298 3.678 3.960 0.027 0.000 0.216 22 G C 1.510 176.423 174.900 0.022 0.000 1.200 22 G CA 1.235 46.333 45.100 -0.004 0.000 0.782 22 G HN 0.713 nan 8.290 nan 0.000 0.554 23 E N -0.477 119.714 120.200 -0.015 0.000 2.058 23 E HA -0.159 4.207 4.350 0.027 0.000 0.194 23 E C 2.212 178.929 176.600 0.194 0.000 0.997 23 E CA 1.010 57.448 56.400 0.064 0.000 0.801 23 E CB -0.305 29.414 29.700 0.032 0.000 0.746 23 E HN 0.729 nan 8.360 nan 0.000 0.450 24 Y N -0.359 119.889 120.300 -0.087 0.000 2.145 24 Y HA -0.135 4.408 4.550 -0.012 0.000 0.286 24 Y C 2.598 178.498 175.900 0.000 0.000 1.145 24 Y CA 0.196 58.242 58.100 -0.090 0.000 1.148 24 Y CB -0.409 37.960 38.460 -0.152 0.000 0.981 24 Y HN 0.238 nan 8.280 nan 0.000 0.507 25 G N 0.143 109.063 108.800 0.200 0.000 2.440 25 G HA2 -0.291 3.685 3.960 0.027 0.000 0.218 25 G HA3 -0.291 3.685 3.960 0.027 0.000 0.218 25 G C 1.817 176.772 174.900 0.092 0.000 1.154 25 G CA 1.046 46.232 45.100 0.143 0.000 0.767 25 G HN 0.457 nan 8.290 nan 0.000 0.552 26 A N 0.546 123.428 122.820 0.104 0.000 1.930 26 A HA 0.019 4.355 4.320 0.027 0.000 0.217 26 A C 2.150 179.792 177.584 0.096 0.000 1.175 26 A CA 1.943 54.045 52.037 0.109 0.000 0.627 26 A CB -0.427 18.648 19.000 0.124 0.000 0.815 26 A HN 0.498 nan 8.150 nan 0.000 0.443 27 E N 0.098 120.360 120.200 0.103 0.000 2.051 27 E HA -0.146 4.220 4.350 0.027 0.000 0.192 27 E C 2.121 178.729 176.600 0.012 0.000 0.991 27 E CA 1.114 57.559 56.400 0.075 0.000 0.799 27 E CB -0.290 29.464 29.700 0.090 0.000 0.748 27 E HN 0.509 nan 8.360 nan 0.000 0.449 28 A N 1.198 124.023 122.820 0.008 0.000 1.908 28 A HA -0.182 4.154 4.320 0.027 0.000 0.218 28 A C 2.232 179.743 177.584 -0.121 0.000 1.181 28 A CA 1.365 53.380 52.037 -0.036 0.000 0.627 28 A CB -0.705 18.296 19.000 0.002 0.000 0.818 28 A HN 0.340 nan 8.150 nan 0.000 0.445 29 L N -1.151 119.976 121.223 -0.161 0.000 2.046 29 L HA -0.192 4.164 4.340 0.027 0.000 0.208 29 L C 2.677 179.204 176.870 -0.573 0.000 1.077 29 L CA 1.778 56.344 54.840 -0.456 0.000 0.747 29 L CB -0.521 41.365 42.059 -0.288 0.000 0.896 29 L HN 0.553 nan 8.230 nan 0.000 0.432 30 E N 0.362 120.481 120.200 -0.135 0.000 2.077 30 E HA -0.230 4.136 4.350 0.027 0.000 0.193 30 E C 2.364 178.951 176.600 -0.022 0.000 0.989 30 E CA 1.090 57.515 56.400 0.042 0.000 0.800 30 E CB 0.120 29.870 29.700 0.083 0.000 0.746 30 E HN 0.357 nan 8.360 nan 0.000 0.452 31 R N -0.051 120.410 120.500 -0.065 0.000 2.096 31 R HA -0.137 4.219 4.340 0.027 0.000 0.235 31 R C 2.473 178.755 176.300 -0.030 0.000 1.127 31 R CA 1.584 57.652 56.100 -0.053 0.000 0.968 31 R CB -0.277 29.992 30.300 -0.052 0.000 0.861 31 R HN 0.324 nan 8.270 nan 0.000 0.440 32 M N 0.012 119.572 119.600 -0.067 0.000 2.077 32 M HA -0.149 4.347 4.480 0.027 0.000 0.261 32 M C 1.405 177.756 176.300 0.086 0.000 1.070 32 M CA 1.758 57.091 55.300 0.054 0.000 1.125 32 M CB -0.050 32.447 32.600 -0.171 0.000 1.339 32 M HN -0.011 nan 8.290 nan 0.000 0.409 33 F N 0.856 120.843 119.950 0.062 0.000 2.120 33 F HA -0.216 4.362 4.527 0.086 0.000 0.300 33 F C 2.132 177.935 175.800 0.006 0.000 1.095 33 F CA 1.381 59.399 58.000 0.030 0.000 1.249 33 F CB -1.202 37.786 39.000 -0.020 0.000 0.995 33 F HN 0.176 nan 8.300 nan 0.000 0.480 34 L N -1.470 119.836 121.223 0.139 0.000 2.131 34 L HA -0.122 4.234 4.340 0.027 0.000 0.206 34 L C 2.245 179.060 176.870 -0.092 0.000 1.087 34 L CA 1.093 55.945 54.840 0.020 0.000 0.767 34 L CB -0.574 41.475 42.059 -0.017 0.000 0.917 34 L HN 0.003 nan 8.230 nan 0.000 0.441 35 S N -1.070 114.499 115.700 -0.219 0.000 2.478 35 S HA 0.131 4.617 4.470 0.027 0.000 0.222 35 S C 0.226 174.280 174.600 -0.909 0.000 1.008 35 S CA 0.366 58.210 58.200 -0.592 0.000 0.928 35 S CB 0.137 62.853 63.200 -0.805 0.000 0.781 35 S HN 0.185 nan 8.310 nan 0.000 0.518 36 F N 0.650 120.638 119.950 0.062 0.000 2.686 36 F HA 0.380 4.912 4.527 0.008 0.000 0.365 36 F C -2.292 173.572 175.800 0.108 0.000 1.196 36 F CA -2.132 55.911 58.000 0.071 0.000 1.198 36 F CB 1.229 40.267 39.000 0.063 0.000 1.454 36 F HN -0.102 nan 8.300 nan 0.000 0.539 37 P HA -0.251 nan 4.420 nan 0.000 0.216 37 P C 1.942 179.348 177.300 0.177 0.000 1.157 37 P CA 2.441 65.631 63.100 0.150 0.000 0.880 37 P CB -0.057 31.693 31.700 0.084 0.000 0.791 38 T N -3.483 111.178 114.554 0.178 0.000 2.822 38 T HA -0.225 4.141 4.350 0.027 0.000 0.270 38 T C 1.705 176.533 174.700 0.213 0.000 1.064 38 T CA 2.115 64.307 62.100 0.154 0.000 1.131 38 T CB -1.935 67.019 68.868 0.144 0.000 0.858 38 T HN 0.272 nan 8.240 nan 0.000 0.483 39 T N -0.275 114.468 114.554 0.314 0.000 3.007 39 T HA 0.035 4.401 4.350 0.027 0.000 0.270 39 T C 1.815 176.836 174.700 0.536 0.000 1.107 39 T CA 0.768 63.137 62.100 0.448 0.000 1.118 39 T CB -0.458 68.649 68.868 0.397 0.000 0.889 39 T HN 0.483 nan 8.240 nan 0.000 0.506 40 K N 1.237 121.850 120.400 0.355 0.000 2.147 40 K HA -0.079 4.257 4.320 0.027 0.000 0.205 40 K C 2.675 179.365 176.600 0.150 0.000 1.049 40 K CA 1.646 58.054 56.287 0.202 0.000 0.936 40 K CB -0.598 31.923 32.500 0.036 0.000 0.722 40 K HN 0.693 nan 8.250 nan 0.000 0.446 41 T N -1.369 113.217 114.554 0.052 0.000 2.918 41 T HA -0.205 4.161 4.350 0.027 0.000 0.271 41 T C 1.504 176.072 174.700 -0.220 0.000 1.104 41 T CA 1.186 63.208 62.100 -0.131 0.000 1.114 41 T CB -0.352 68.346 68.868 -0.283 0.000 0.855 41 T HN 0.201 nan 8.240 nan 0.000 0.518 42 Y N -0.049 120.296 120.300 0.075 0.000 2.503 42 Y HA 0.402 4.967 4.550 0.025 0.000 0.278 42 Y C 0.586 176.253 175.900 -0.388 0.000 1.111 42 Y CA -0.703 57.312 58.100 -0.141 0.000 1.270 42 Y CB 0.300 38.641 38.460 -0.199 0.000 1.063 42 Y HN 0.247 nan 8.280 nan 0.000 0.548 43 F N 0.925 120.824 119.950 -0.086 0.000 2.627 43 F HA 0.366 4.938 4.527 0.074 0.000 0.329 43 F C -1.804 173.769 175.800 -0.377 0.000 1.378 43 F CA -2.900 54.792 58.000 -0.513 0.000 1.134 43 F CB 0.337 38.852 39.000 -0.807 0.000 1.229 43 F HN -0.104 nan 8.300 nan 0.000 0.537 44 P HA -0.166 nan 4.420 nan 0.000 0.222 44 P C 1.096 178.453 177.300 0.095 0.000 1.153 44 P CA 1.463 64.594 63.100 0.051 0.000 0.798 44 P CB -0.110 31.631 31.700 0.069 0.000 0.796 45 H N -2.085 117.043 119.070 0.096 0.000 2.572 45 H HA 0.270 4.845 4.556 0.031 0.000 0.278 45 H C 0.125 175.715 175.328 0.437 0.000 1.050 45 H CA -0.365 55.800 56.048 0.195 0.000 1.168 45 H CB -1.277 28.588 29.762 0.171 0.000 1.316 45 H HN 0.160 nan 8.280 nan 0.000 0.610 46 F N 0.489 120.270 119.950 -0.282 0.000 2.639 46 F HA 0.207 4.736 4.527 0.003 0.000 0.339 46 F C 0.038 175.758 175.800 -0.134 0.000 1.071 46 F CA -1.408 56.464 58.000 -0.212 0.000 0.994 46 F CB 1.939 40.790 39.000 -0.249 0.000 1.341 46 F HN 0.007 nan 8.300 nan 0.000 0.498 47 D N 1.505 121.931 120.400 0.043 0.000 2.590 47 D HA 0.240 4.896 4.640 0.027 0.000 0.280 47 D C 0.563 176.859 176.300 -0.007 0.000 1.197 47 D CA -0.050 53.946 54.000 -0.006 0.000 0.967 47 D CB -0.023 40.756 40.800 -0.034 0.000 0.987 47 D HN 0.407 nan 8.370 nan 0.000 0.508 48 L N 0.907 122.095 121.223 -0.057 0.000 2.651 48 L HA -0.072 4.284 4.340 0.027 0.000 0.236 48 L C 1.312 178.172 176.870 -0.017 0.000 1.173 48 L CA 0.196 54.948 54.840 -0.147 0.000 0.843 48 L CB -1.184 40.580 42.059 -0.491 0.000 0.964 48 L HN 0.305 nan 8.230 nan 0.000 0.454 49 S N -1.296 114.410 115.700 0.009 0.000 2.560 49 S HA -0.115 4.371 4.470 0.027 0.000 0.276 49 S C 0.296 174.974 174.600 0.130 0.000 1.350 49 S CA -0.457 57.777 58.200 0.056 0.000 1.024 49 S CB 0.171 63.392 63.200 0.036 0.000 0.864 49 S HN 0.349 nan 8.310 nan 0.000 0.536 50 H N 0.513 119.600 119.070 0.029 0.000 2.871 50 H HA 0.328 4.891 4.556 0.011 0.000 0.355 50 H C 1.796 177.144 175.328 0.033 0.000 1.092 50 H CA 0.677 56.749 56.048 0.040 0.000 1.420 50 H CB -0.059 29.722 29.762 0.031 0.000 1.400 50 H HN 1.094 nan 8.280 nan 0.000 0.604 51 G N 2.517 111.226 108.800 -0.152 0.000 2.328 51 G HA2 -0.400 3.576 3.960 0.027 0.000 0.256 51 G HA3 -0.400 3.576 3.960 0.027 0.000 0.256 51 G C 0.541 175.415 174.900 -0.044 0.000 1.014 51 G CA 0.693 45.667 45.100 -0.210 0.000 0.620 51 G HN 0.860 nan 8.290 nan 0.000 0.530 52 S N 0.895 116.600 115.700 0.009 0.000 3.129 52 S HA 0.206 4.692 4.470 0.027 0.000 0.371 52 S C 1.893 176.495 174.600 0.004 0.000 1.196 52 S CA 0.973 59.178 58.200 0.007 0.000 0.989 52 S CB 0.355 63.574 63.200 0.032 0.000 0.695 52 S HN 1.871 nan 8.310 nan 0.000 0.499 53 A N 4.929 127.733 122.820 -0.027 0.000 1.969 53 A HA -0.102 4.234 4.320 0.027 0.000 0.218 53 A C 2.115 179.677 177.584 -0.036 0.000 1.169 53 A CA 1.567 53.589 52.037 -0.025 0.000 0.635 53 A CB -0.465 18.513 19.000 -0.037 0.000 0.810 53 A HN 0.961 nan 8.150 nan 0.000 0.445 54 Q N -0.606 119.126 119.800 -0.114 0.000 2.224 54 Q HA -0.055 4.300 4.340 0.027 0.000 0.203 54 Q C 1.914 177.911 176.000 -0.006 0.000 0.970 54 Q CA 1.329 56.982 55.803 -0.250 0.000 0.865 54 Q CB -0.181 28.125 28.738 -0.720 0.000 0.922 54 Q HN 0.516 nan 8.270 nan 0.000 0.445 55 V N 0.821 120.798 119.914 0.104 0.000 2.535 55 V HA -0.173 3.962 4.120 0.027 0.000 0.246 55 V C 1.910 178.132 176.094 0.214 0.000 1.045 55 V CA 1.441 63.897 62.300 0.260 0.000 1.058 55 V CB -0.225 31.750 31.823 0.253 0.000 0.689 55 V HN 0.238 nan 8.190 nan 0.000 0.461 56 K N 0.442 120.920 120.400 0.130 0.000 2.025 56 K HA -0.077 4.259 4.320 0.027 0.000 0.207 56 K C 2.247 178.914 176.600 0.110 0.000 1.049 56 K CA 1.493 57.842 56.287 0.103 0.000 0.933 56 K CB -0.644 31.892 32.500 0.059 0.000 0.714 56 K HN 0.522 nan 8.250 nan 0.000 0.438 57 G N 0.559 109.426 108.800 0.111 0.000 2.453 57 G HA2 -0.322 3.654 3.960 0.027 0.000 0.215 57 G HA3 -0.322 3.654 3.960 0.027 0.000 0.215 57 G C 1.342 176.358 174.900 0.194 0.000 1.201 57 G CA 1.354 46.528 45.100 0.123 0.000 0.784 57 G HN 0.340 nan 8.290 nan 0.000 0.545 58 H N 0.942 120.119 119.070 0.178 0.000 2.352 58 H HA -0.041 4.532 4.556 0.028 0.000 0.299 58 H C 2.700 178.156 175.328 0.213 0.000 1.097 58 H CA 2.061 58.266 56.048 0.263 0.000 1.311 58 H CB -0.705 29.326 29.762 0.450 0.000 1.377 58 H HN 0.256 nan 8.280 nan 0.000 0.504 59 G N 0.362 109.241 108.800 0.132 0.000 2.469 59 G HA2 -0.362 3.614 3.960 0.027 0.000 0.219 59 G HA3 -0.362 3.614 3.960 0.027 0.000 0.219 59 G C 1.735 176.654 174.900 0.033 0.000 1.150 59 G CA 0.959 46.087 45.100 0.047 0.000 0.763 59 G HN 0.470 nan 8.290 nan 0.000 0.561 60 K N 0.487 120.925 120.400 0.063 0.000 2.097 60 K HA -0.042 4.294 4.320 0.027 0.000 0.205 60 K C 2.435 179.073 176.600 0.063 0.000 1.050 60 K CA 1.087 57.412 56.287 0.064 0.000 0.938 60 K CB -0.128 32.410 32.500 0.063 0.000 0.718 60 K HN 0.221 nan 8.250 nan 0.000 0.442 61 K N 0.166 120.598 120.400 0.053 0.000 2.155 61 K HA -0.059 4.277 4.320 0.027 0.000 0.203 61 K C 1.953 178.575 176.600 0.036 0.000 1.052 61 K CA 1.021 57.347 56.287 0.066 0.000 0.948 61 K CB 0.104 32.674 32.500 0.118 0.000 0.728 61 K HN 0.003 nan 8.250 nan 0.000 0.448 62 V N 1.506 121.391 119.914 -0.047 0.000 2.427 62 V HA -0.217 3.919 4.120 0.027 0.000 0.248 62 V C 2.370 178.510 176.094 0.077 0.000 1.051 62 V CA 1.871 64.159 62.300 -0.019 0.000 1.048 62 V CB -0.613 31.155 31.823 -0.091 0.000 0.666 62 V HN 0.303 nan 8.190 nan 0.000 0.456 63 A N 0.252 123.141 122.820 0.115 0.000 1.845 63 A HA -0.247 4.089 4.320 0.027 0.000 0.215 63 A C 2.055 179.788 177.584 0.248 0.000 1.195 63 A CA 2.014 54.188 52.037 0.230 0.000 0.616 63 A CB -0.772 18.334 19.000 0.177 0.000 0.832 63 A HN 0.504 nan 8.150 nan 0.000 0.443 64 D N 0.148 120.645 120.400 0.161 0.000 2.116 64 D HA -0.145 4.511 4.640 0.027 0.000 0.193 64 D C 2.236 178.606 176.300 0.117 0.000 0.998 64 D CA 1.693 55.778 54.000 0.142 0.000 0.836 64 D CB -0.594 40.266 40.800 0.099 0.000 0.951 64 D HN 0.424 nan 8.370 nan 0.000 0.449 65 A N 0.916 123.792 122.820 0.092 0.000 1.948 65 A HA -0.187 4.149 4.320 0.027 0.000 0.220 65 A C 2.437 180.031 177.584 0.017 0.000 1.177 65 A CA 1.197 53.270 52.037 0.061 0.000 0.636 65 A CB -0.838 18.198 19.000 0.060 0.000 0.815 65 A HN 0.257 nan 8.150 nan 0.000 0.449 66 L N -1.052 120.170 121.223 -0.001 0.000 2.156 66 L HA -0.114 4.242 4.340 0.027 0.000 0.208 66 L C 2.689 179.387 176.870 -0.286 0.000 1.095 66 L CA 1.512 56.252 54.840 -0.167 0.000 0.770 66 L CB -0.889 40.984 42.059 -0.309 0.000 0.914 66 L HN 0.354 nan 8.230 nan 0.000 0.439 67 T N -0.564 113.974 114.554 -0.027 0.000 2.737 67 T HA -0.176 4.190 4.350 0.027 0.000 0.265 67 T C 1.684 176.358 174.700 -0.042 0.000 1.038 67 T CA 1.765 63.914 62.100 0.082 0.000 1.144 67 T CB -0.326 68.724 68.868 0.304 0.000 0.866 67 T HN 0.301 nan 8.240 nan 0.000 0.434 68 N N 1.600 120.291 118.700 -0.014 0.000 2.104 68 N HA -0.095 4.661 4.740 0.027 0.000 0.190 68 N C 1.906 177.373 175.510 -0.072 0.000 1.024 68 N CA 1.607 54.629 53.050 -0.047 0.000 0.853 68 N CB -0.447 38.073 38.487 0.055 0.000 1.008 68 N HN 0.346 nan 8.380 nan 0.000 0.424 69 A N -0.115 122.695 122.820 -0.017 0.000 1.902 69 A HA -0.067 4.269 4.320 0.027 0.000 0.217 69 A C 2.410 180.002 177.584 0.013 0.000 1.181 69 A CA 1.610 53.670 52.037 0.038 0.000 0.623 69 A CB -0.879 18.148 19.000 0.046 0.000 0.818 69 A HN 0.212 nan 8.150 nan 0.000 0.443 70 V N -0.391 119.447 119.914 -0.126 0.000 2.515 70 V HA -0.171 3.965 4.120 0.027 0.000 0.250 70 V C 2.845 178.831 176.094 -0.180 0.000 1.058 70 V CA 1.689 63.837 62.300 -0.254 0.000 1.064 70 V CB -0.849 30.703 31.823 -0.453 0.000 0.675 70 V HN 0.597 nan 8.190 nan 0.000 0.461 71 A N -1.685 121.001 122.820 -0.223 0.000 2.206 71 A HA -0.069 4.267 4.320 0.027 0.000 0.211 71 A C 1.145 178.483 177.584 -0.411 0.000 1.158 71 A CA 0.827 52.672 52.037 -0.321 0.000 0.761 71 A CB -0.321 18.426 19.000 -0.422 0.000 0.801 71 A HN 0.680 nan 8.150 nan 0.000 0.473 72 H N -1.523 117.544 119.070 -0.004 0.000 2.779 72 H HA 0.172 4.744 4.556 0.027 0.000 0.230 72 H C 0.811 176.144 175.328 0.008 0.000 1.365 72 H CA -0.269 55.781 56.048 0.003 0.000 1.086 72 H CB 0.024 29.790 29.762 0.007 0.000 2.038 72 H HN 0.124 nan 8.280 nan 0.000 0.558 73 V N 0.341 120.299 119.914 0.074 0.000 3.241 73 V HA -0.128 4.008 4.120 0.027 0.000 0.269 73 V C 1.041 177.172 176.094 0.061 0.000 1.151 73 V CA 1.758 64.096 62.300 0.063 0.000 1.158 73 V CB 0.091 31.913 31.823 -0.003 0.000 0.764 73 V HN 0.413 nan 8.190 nan 0.000 0.508 74 D N -0.616 119.823 120.400 0.065 0.000 2.366 74 D HA 0.076 4.732 4.640 0.027 0.000 0.205 74 D C 0.211 176.532 176.300 0.036 0.000 1.022 74 D CA 0.403 54.429 54.000 0.044 0.000 0.868 74 D CB 0.455 41.279 40.800 0.039 0.000 0.953 74 D HN 0.415 nan 8.370 nan 0.000 0.514 75 D N 0.031 120.460 120.400 0.049 0.000 2.945 75 D HA 0.217 4.873 4.640 0.027 0.000 0.340 75 D C 1.220 177.533 176.300 0.022 0.000 1.240 75 D CA -0.097 53.911 54.000 0.014 0.000 0.749 75 D CB 0.507 41.290 40.800 -0.028 0.000 1.217 75 D HN -0.088 nan 8.370 nan 0.000 0.514 76 M N -0.154 119.466 119.600 0.034 0.000 2.175 76 M HA -0.007 4.489 4.480 0.027 0.000 0.264 76 M C -0.805 175.491 176.300 -0.006 0.000 1.063 76 M CA 1.357 56.674 55.300 0.029 0.000 1.119 76 M CB -0.863 31.749 32.600 0.019 0.000 1.377 76 M HN 0.015 nan 8.290 nan 0.000 0.415 77 P HA -0.137 nan 4.420 nan 0.000 0.216 77 P C 0.747 178.034 177.300 -0.021 0.000 1.150 77 P CA 1.201 64.284 63.100 -0.028 0.000 0.843 77 P CB -0.191 31.492 31.700 -0.027 0.000 0.787 78 N N -0.585 118.100 118.700 -0.024 0.000 2.132 78 N HA -0.060 4.696 4.740 0.027 0.000 0.187 78 N C 1.817 177.308 175.510 -0.031 0.000 1.038 78 N CA 1.363 54.393 53.050 -0.033 0.000 0.846 78 N CB -0.965 37.488 38.487 -0.057 0.000 1.012 78 N HN 0.010 nan 8.380 nan 0.000 0.429 79 A N 1.551 124.350 122.820 -0.035 0.000 1.958 79 A HA -0.103 4.233 4.320 0.027 0.000 0.221 79 A C 2.065 179.675 177.584 0.043 0.000 1.178 79 A CA 1.306 53.350 52.037 0.012 0.000 0.642 79 A CB -0.629 18.452 19.000 0.135 0.000 0.816 79 A HN 0.253 nan 8.150 nan 0.000 0.453 80 L N 0.055 121.291 121.223 0.022 0.000 2.640 80 L HA 0.021 4.377 4.340 0.027 0.000 0.230 80 L C 2.427 179.304 176.870 0.012 0.000 1.123 80 L CA 0.632 55.481 54.840 0.015 0.000 0.900 80 L CB -0.081 41.966 42.059 -0.019 0.000 1.146 80 L HN 0.539 nan 8.230 nan 0.000 0.484 81 S N 1.109 116.814 115.700 0.009 0.000 2.389 81 S HA -0.337 4.149 4.470 0.027 0.000 0.231 81 S C 2.150 176.771 174.600 0.035 0.000 1.052 81 S CA 1.380 59.589 58.200 0.014 0.000 1.053 81 S CB -0.393 62.814 63.200 0.012 0.000 0.886 81 S HN 0.408 nan 8.310 nan 0.000 0.456 82 A N 2.573 125.420 122.820 0.046 0.000 1.842 82 A HA 0.031 4.367 4.320 0.027 0.000 0.217 82 A C 2.430 180.070 177.584 0.092 0.000 1.206 82 A CA 1.772 53.849 52.037 0.066 0.000 0.630 82 A CB -1.229 17.812 19.000 0.069 0.000 0.839 82 A HN 0.564 nan 8.150 nan 0.000 0.447 83 L N -0.298 120.990 121.223 0.109 0.000 2.189 83 L HA -0.197 4.159 4.340 0.027 0.000 0.214 83 L C 2.863 179.852 176.870 0.199 0.000 1.097 83 L CA 1.360 56.314 54.840 0.190 0.000 0.764 83 L CB -0.461 41.680 42.059 0.138 0.000 0.900 83 L HN 0.536 nan 8.230 nan 0.000 0.436 84 S N -0.206 115.541 115.700 0.078 0.000 2.356 84 S HA -0.201 4.285 4.470 0.027 0.000 0.223 84 S C 1.602 176.219 174.600 0.027 0.000 1.032 84 S CA 1.589 59.813 58.200 0.040 0.000 1.005 84 S CB -0.083 63.112 63.200 -0.007 0.000 0.867 84 S HN 0.408 nan 8.310 nan 0.000 0.449 85 D N 0.790 121.201 120.400 0.019 0.000 2.117 85 D HA -0.059 4.597 4.640 0.027 0.000 0.197 85 D C 1.885 178.187 176.300 0.004 0.000 0.987 85 D CA 0.724 54.714 54.000 -0.016 0.000 0.829 85 D CB -0.465 40.412 40.800 0.128 0.000 0.961 85 D HN 0.304 nan 8.370 nan 0.000 0.460 86 L N 0.361 121.630 121.223 0.076 0.000 1.976 86 L HA -0.183 4.173 4.340 0.027 0.000 0.209 86 L C 1.959 178.816 176.870 -0.021 0.000 1.071 86 L CA 2.003 56.865 54.840 0.038 0.000 0.746 86 L CB -0.801 41.290 42.059 0.054 0.000 0.890 86 L HN 0.081 nan 8.230 nan 0.000 0.432 87 H N -0.775 118.314 119.070 0.031 0.000 2.421 87 H HA 0.019 4.587 4.556 0.019 0.000 0.298 87 H C 2.032 177.304 175.328 -0.093 0.000 1.087 87 H CA 1.462 57.552 56.048 0.071 0.000 1.330 87 H CB -0.308 29.621 29.762 0.279 0.000 1.388 87 H HN 0.529 nan 8.280 nan 0.000 0.526 88 A N 0.047 122.777 122.820 -0.149 0.000 1.861 88 A HA -0.080 4.256 4.320 0.027 0.000 0.212 88 A C 1.605 178.890 177.584 -0.499 0.000 1.199 88 A CA 1.058 52.687 52.037 -0.680 0.000 0.613 88 A CB -0.163 18.473 19.000 -0.606 0.000 0.846 88 A HN 0.398 nan 8.150 nan 0.000 0.446 89 H N -1.256 117.723 119.070 -0.151 0.000 2.525 89 H HA 0.151 4.724 4.556 0.028 0.000 0.275 89 H C 1.765 177.035 175.328 -0.096 0.000 0.984 89 H CA 1.528 57.510 56.048 -0.112 0.000 1.264 89 H CB 0.267 29.993 29.762 -0.060 0.000 1.432 89 H HN 0.414 nan 8.280 nan 0.000 0.549 90 K N 0.406 120.806 120.400 -0.000 0.000 2.266 90 K HA 0.194 4.530 4.320 0.027 0.000 0.209 90 K C 2.130 178.683 176.600 -0.078 0.000 1.065 90 K CA 0.193 56.459 56.287 -0.034 0.000 0.946 90 K CB 0.036 32.514 32.500 -0.037 0.000 1.069 90 K HN 0.016 nan 8.250 nan 0.000 0.472 91 L N 0.463 121.615 121.223 -0.119 0.000 2.072 91 L HA 0.082 4.438 4.340 0.027 0.000 0.205 91 L C 0.232 177.065 176.870 -0.061 0.000 1.079 91 L CA 0.695 55.457 54.840 -0.129 0.000 0.752 91 L CB -0.317 41.598 42.059 -0.241 0.000 0.906 91 L HN 0.217 nan 8.230 nan 0.000 0.436 92 R N -0.601 119.839 120.500 -0.100 0.000 3.336 92 R HA -0.122 4.234 4.340 0.027 0.000 0.260 92 R C -0.627 175.728 176.300 0.091 0.000 1.032 92 R CA -0.158 55.883 56.100 -0.099 0.000 0.693 92 R CB -2.395 27.875 30.300 -0.051 0.000 1.134 92 R HN 0.088 nan 8.270 nan 0.000 0.433 93 V N 1.464 121.439 119.914 0.100 0.000 2.479 93 V HA -0.019 4.117 4.120 0.027 0.000 0.281 93 V C 1.241 177.473 176.094 0.229 0.000 1.031 93 V CA -0.038 62.216 62.300 -0.077 0.000 1.038 93 V CB 1.068 32.688 31.823 -0.339 0.000 0.981 93 V HN 0.226 nan 8.190 nan 0.000 0.478 94 D N 7.085 127.616 120.400 0.218 0.000 2.487 94 D HA 0.009 4.665 4.640 0.027 0.000 0.243 94 D C -1.438 174.967 176.300 0.176 0.000 1.154 94 D CA -1.097 53.055 54.000 0.253 0.000 0.876 94 D CB 1.698 42.645 40.800 0.244 0.000 1.161 94 D HN 0.276 nan 8.370 nan 0.000 0.478 95 P HA -0.228 nan 4.420 nan 0.000 0.219 95 P C 1.546 178.941 177.300 0.158 0.000 1.153 95 P CA 0.546 63.728 63.100 0.136 0.000 0.865 95 P CB 0.186 31.841 31.700 -0.075 0.000 0.788 96 V N 0.045 120.002 119.914 0.072 0.000 2.453 96 V HA -0.265 3.871 4.120 0.027 0.000 0.252 96 V C 1.832 177.915 176.094 -0.019 0.000 1.068 96 V CA 2.012 64.327 62.300 0.026 0.000 1.070 96 V CB -1.051 30.784 31.823 0.019 0.000 0.664 96 V HN 0.171 nan 8.190 nan 0.000 0.461 97 N N -0.609 118.056 118.700 -0.059 0.000 2.453 97 N HA -0.103 4.653 4.740 0.027 0.000 0.183 97 N C 1.565 176.918 175.510 -0.261 0.000 1.041 97 N CA 1.434 54.374 53.050 -0.182 0.000 0.900 97 N CB -0.247 38.093 38.487 -0.244 0.000 0.961 97 N HN 0.552 nan 8.380 nan 0.000 0.443 98 F N 1.999 121.881 119.950 -0.114 0.000 2.206 98 F HA -0.081 4.464 4.527 0.030 0.000 0.298 98 F C 2.454 178.182 175.800 -0.120 0.000 1.090 98 F CA 0.896 58.824 58.000 -0.121 0.000 1.323 98 F CB -0.135 38.775 39.000 -0.150 0.000 1.028 98 F HN 0.081 nan 8.300 nan 0.000 0.492 99 K N 0.752 121.182 120.400 0.050 0.000 2.148 99 K HA -0.108 4.228 4.320 0.027 0.000 0.204 99 K C 1.777 178.327 176.600 -0.084 0.000 1.050 99 K CA 1.449 57.728 56.287 -0.013 0.000 0.942 99 K CB -0.610 31.870 32.500 -0.034 0.000 0.724 99 K HN 0.303 nan 8.250 nan 0.000 0.446 100 L N 0.710 121.806 121.223 -0.211 0.000 2.027 100 L HA -0.123 4.232 4.340 0.027 0.000 0.206 100 L C 2.612 179.371 176.870 -0.186 0.000 1.074 100 L CA 0.557 55.138 54.840 -0.432 0.000 0.745 100 L CB -0.607 41.019 42.059 -0.723 0.000 0.898 100 L HN 0.192 nan 8.230 nan 0.000 0.433 101 L N -0.419 120.728 121.223 -0.126 0.000 2.083 101 L HA -0.145 4.211 4.340 0.027 0.000 0.209 101 L C 2.555 179.424 176.870 -0.002 0.000 1.083 101 L CA 1.674 56.477 54.840 -0.061 0.000 0.752 101 L CB -0.537 41.472 42.059 -0.084 0.000 0.899 101 L HN 0.073 nan 8.230 nan 0.000 0.433 102 S N -1.070 114.640 115.700 0.017 0.000 2.359 102 S HA -0.264 4.222 4.470 0.027 0.000 0.224 102 S C 1.976 176.622 174.600 0.076 0.000 1.035 102 S CA 1.329 59.554 58.200 0.041 0.000 1.018 102 S CB -0.719 62.503 63.200 0.037 0.000 0.876 102 S HN 0.713 nan 8.310 nan 0.000 0.448 103 H N 0.309 119.390 119.070 0.018 0.000 2.387 103 H HA -0.115 4.460 4.556 0.031 0.000 0.299 103 H C 1.948 177.320 175.328 0.073 0.000 1.099 103 H CA 1.751 57.836 56.048 0.062 0.000 1.315 103 H CB -0.400 29.401 29.762 0.065 0.000 1.380 103 H HN 0.406 nan 8.280 nan 0.000 0.513 104 C N 0.602 119.883 119.300 -0.032 0.000 2.446 104 C HA -0.054 4.422 4.460 0.027 0.000 0.279 104 C C 2.899 177.829 174.990 -0.100 0.000 1.366 104 C CA -0.086 58.883 59.018 -0.083 0.000 1.763 104 C CB -0.952 26.814 27.740 0.044 0.000 1.929 104 C HN 0.452 nan 8.230 nan 0.000 0.509 105 L N 0.160 121.363 121.223 -0.034 0.000 2.017 105 L HA -0.070 4.286 4.340 0.027 0.000 0.208 105 L C 2.355 179.216 176.870 -0.016 0.000 1.073 105 L CA 1.639 56.494 54.840 0.024 0.000 0.745 105 L CB -1.419 40.697 42.059 0.096 0.000 0.894 105 L HN 0.182 nan 8.230 nan 0.000 0.432 106 L N -0.734 120.466 121.223 -0.039 0.000 2.012 106 L HA -0.177 4.179 4.340 0.027 0.000 0.210 106 L C 2.669 179.347 176.870 -0.320 0.000 1.073 106 L CA 1.906 56.704 54.840 -0.070 0.000 0.748 106 L CB -0.959 41.110 42.059 0.017 0.000 0.891 106 L HN 0.298 nan 8.230 nan 0.000 0.431 107 V N -3.705 115.994 119.914 -0.358 0.000 2.548 107 V HA -0.179 3.957 4.120 0.027 0.000 0.249 107 V C 2.189 178.067 176.094 -0.360 0.000 1.055 107 V CA 2.001 64.064 62.300 -0.395 0.000 1.065 107 V CB -0.715 30.909 31.823 -0.332 0.000 0.681 107 V HN 0.448 nan 8.190 nan 0.000 0.462 108 T N 1.379 115.777 114.554 -0.259 0.000 2.708 108 T HA -0.094 4.272 4.350 0.027 0.000 0.266 108 T C 1.835 176.374 174.700 -0.268 0.000 1.037 108 T CA 2.188 64.162 62.100 -0.210 0.000 1.146 108 T CB -0.391 68.411 68.868 -0.111 0.000 0.865 108 T HN 0.375 nan 8.240 nan 0.000 0.435 109 L N 1.278 122.351 121.223 -0.251 0.000 1.994 109 L HA 0.047 4.403 4.340 0.027 0.000 0.208 109 L C 2.838 179.437 176.870 -0.453 0.000 1.071 109 L CA 1.784 56.483 54.840 -0.234 0.000 0.745 109 L CB -1.416 40.624 42.059 -0.032 0.000 0.892 109 L HN 0.259 nan 8.230 nan 0.000 0.431 110 A N -0.973 121.306 122.820 -0.902 0.000 2.032 110 A HA -0.164 4.172 4.320 0.027 0.000 0.221 110 A C 2.312 179.534 177.584 -0.603 0.000 1.165 110 A CA 1.794 53.060 52.037 -1.285 0.000 0.645 110 A CB -0.785 17.228 19.000 -1.646 0.000 0.807 110 A HN 0.423 nan 8.150 nan 0.000 0.453 111 A N -2.532 119.987 122.820 -0.501 0.000 2.169 111 A HA 0.061 4.396 4.320 0.027 0.000 0.212 111 A C 1.767 179.015 177.584 -0.559 0.000 1.153 111 A CA 0.914 52.668 52.037 -0.472 0.000 0.756 111 A CB -0.414 18.288 19.000 -0.496 0.000 0.813 111 A HN 0.641 nan 8.150 nan 0.000 0.471 112 H N -1.280 117.573 119.070 -0.361 0.000 2.885 112 H HA 0.318 4.883 4.556 0.016 0.000 0.260 112 H C -0.121 175.112 175.328 -0.159 0.000 0.985 112 H CA 0.287 56.147 56.048 -0.313 0.000 1.210 112 H CB 0.522 29.920 29.762 -0.607 0.000 1.466 112 H HN 0.288 nan 8.280 nan 0.000 0.493 113 L N 3.445 124.645 121.223 -0.038 0.000 2.679 113 L HA 0.205 4.561 4.340 0.027 0.000 0.238 113 L C -1.584 175.315 176.870 0.047 0.000 1.330 113 L CA -1.314 53.547 54.840 0.036 0.000 0.935 113 L CB 1.120 43.236 42.059 0.094 0.000 1.243 113 L HN -0.064 nan 8.230 nan 0.000 0.484 114 P HA -0.279 nan 4.420 nan 0.000 0.214 114 P C 1.466 178.811 177.300 0.075 0.000 1.169 114 P CA 1.978 65.095 63.100 0.029 0.000 0.908 114 P CB 0.484 32.183 31.700 -0.001 0.000 0.791 115 A N -0.229 122.627 122.820 0.060 0.000 1.933 115 A HA -0.182 4.154 4.320 0.027 0.000 0.218 115 A C 2.130 179.761 177.584 0.077 0.000 1.175 115 A CA 1.853 53.926 52.037 0.060 0.000 0.628 115 A CB -1.006 18.020 19.000 0.043 0.000 0.814 115 A HN 0.152 nan 8.150 nan 0.000 0.444 116 E N -1.040 119.221 120.200 0.101 0.000 2.086 116 E HA 0.048 4.414 4.350 0.027 0.000 0.190 116 E C 0.479 177.169 176.600 0.150 0.000 0.975 116 E CA 0.201 56.668 56.400 0.113 0.000 0.813 116 E CB -0.314 29.459 29.700 0.121 0.000 0.768 116 E HN 0.496 nan 8.360 nan 0.000 0.457 117 F N 3.080 123.043 119.950 0.022 0.000 2.624 117 F HA 0.010 4.559 4.527 0.036 0.000 0.352 117 F C 0.218 176.044 175.800 0.044 0.000 1.275 117 F CA -0.071 57.943 58.000 0.023 0.000 1.220 117 F CB -0.804 38.180 39.000 -0.026 0.000 1.674 117 F HN -0.186 nan 8.300 nan 0.000 0.683 118 T N 1.418 115.924 114.554 -0.080 0.000 2.918 118 T HA 0.293 4.659 4.350 0.027 0.000 0.283 118 T C -1.551 173.056 174.700 -0.156 0.000 1.001 118 T CA -1.932 60.127 62.100 -0.068 0.000 1.041 118 T CB 1.489 70.340 68.868 -0.028 0.000 1.028 118 T HN 0.053 nan 8.240 nan 0.000 0.511 119 P HA -0.176 nan 4.420 nan 0.000 0.218 119 P C 1.532 178.755 177.300 -0.128 0.000 1.152 119 P CA 1.749 64.793 63.100 -0.093 0.000 0.857 119 P CB -0.207 31.462 31.700 -0.052 0.000 0.787 120 A N -1.100 121.663 122.820 -0.094 0.000 1.854 120 A HA -0.115 4.221 4.320 0.027 0.000 0.214 120 A C 2.356 179.893 177.584 -0.079 0.000 1.192 120 A CA 1.539 53.530 52.037 -0.077 0.000 0.611 120 A CB -1.509 17.463 19.000 -0.047 0.000 0.832 120 A HN 0.010 nan 8.150 nan 0.000 0.442 121 V N -0.076 119.785 119.914 -0.089 0.000 2.343 121 V HA -0.319 3.816 4.120 0.027 0.000 0.247 121 V C 2.406 178.439 176.094 -0.102 0.000 1.051 121 V CA 2.407 64.666 62.300 -0.068 0.000 1.036 121 V CB -1.042 30.756 31.823 -0.042 0.000 0.654 121 V HN 0.850 nan 8.190 nan 0.000 0.451 122 H N 0.297 119.071 119.070 -0.494 0.000 2.252 122 H HA -0.268 4.306 4.556 0.031 0.000 0.292 122 H C 2.284 177.493 175.328 -0.198 0.000 1.082 122 H CA 1.826 57.484 56.048 -0.649 0.000 1.229 122 H CB -0.064 29.158 29.762 -0.900 0.000 1.353 122 H HN 0.402 nan 8.280 nan 0.000 0.488 123 A N 0.021 122.761 122.820 -0.133 0.000 1.927 123 A HA -0.240 4.096 4.320 0.027 0.000 0.220 123 A C 2.627 180.206 177.584 -0.008 0.000 1.185 123 A CA 2.164 54.126 52.037 -0.126 0.000 0.639 123 A CB -0.999 17.920 19.000 -0.135 0.000 0.820 123 A HN 0.526 nan 8.150 nan 0.000 0.451 124 S N -0.753 114.955 115.700 0.012 0.000 2.357 124 S HA 0.000 4.486 4.470 0.027 0.000 0.221 124 S C 1.841 176.520 174.600 0.131 0.000 1.031 124 S CA 1.129 59.359 58.200 0.051 0.000 0.982 124 S CB -0.389 62.825 63.200 0.024 0.000 0.853 124 S HN 0.515 nan 8.310 nan 0.000 0.458 125 L N 1.074 122.398 121.223 0.169 0.000 2.042 125 L HA -0.204 4.152 4.340 0.027 0.000 0.210 125 L C 2.280 179.331 176.870 0.302 0.000 1.076 125 L CA 1.707 56.722 54.840 0.291 0.000 0.749 125 L CB -0.573 41.685 42.059 0.333 0.000 0.893 125 L HN 0.364 nan 8.230 nan 0.000 0.432 126 D N -0.023 120.520 120.400 0.239 0.000 2.084 126 D HA -0.213 4.443 4.640 0.027 0.000 0.194 126 D C 2.166 178.533 176.300 0.111 0.000 0.990 126 D CA 1.410 55.520 54.000 0.182 0.000 0.826 126 D CB 0.158 41.061 40.800 0.171 0.000 0.971 126 D HN 0.107 nan 8.370 nan 0.000 0.453 127 K N -0.677 119.784 120.400 0.100 0.000 2.074 127 K HA -0.173 4.163 4.320 0.027 0.000 0.209 127 K C 2.054 178.705 176.600 0.085 0.000 1.048 127 K CA 1.132 57.460 56.287 0.068 0.000 0.926 127 K CB -0.403 32.134 32.500 0.061 0.000 0.713 127 K HN 0.218 nan 8.250 nan 0.000 0.444 128 F N 2.052 121.998 119.950 -0.006 0.000 2.026 128 F HA -0.211 4.328 4.527 0.020 0.000 0.296 128 F C 1.778 177.552 175.800 -0.043 0.000 1.133 128 F CA 1.518 59.500 58.000 -0.030 0.000 1.188 128 F CB -0.638 38.344 39.000 -0.028 0.000 0.968 128 F HN -0.126 nan 8.300 nan 0.000 0.476 129 L N 0.194 121.178 121.223 -0.398 0.000 2.127 129 L HA -0.193 4.163 4.340 0.027 0.000 0.211 129 L C 2.779 179.475 176.870 -0.290 0.000 1.089 129 L CA 1.070 55.628 54.840 -0.470 0.000 0.757 129 L CB -1.324 40.635 42.059 -0.167 0.000 0.899 129 L HN 0.326 nan 8.230 nan 0.000 0.434 130 A N -0.574 122.150 122.820 -0.159 0.000 1.883 130 A HA -0.218 4.118 4.320 0.027 0.000 0.217 130 A C 2.540 180.020 177.584 -0.173 0.000 1.186 130 A CA 2.259 54.223 52.037 -0.121 0.000 0.624 130 A CB -0.664 18.300 19.000 -0.059 0.000 0.822 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 S N -0.761 114.831 115.700 -0.179 0.000 2.402 131 S HA -0.084 4.402 4.470 0.027 0.000 0.229 131 S C 1.800 176.252 174.600 -0.246 0.000 1.021 131 S CA 1.203 59.300 58.200 -0.171 0.000 0.974 131 S CB -0.276 62.869 63.200 -0.092 0.000 0.800 131 S HN 0.320 nan 8.310 nan 0.000 0.484 132 V N 1.614 121.304 119.914 -0.373 0.000 2.626 132 V HA -0.109 4.027 4.120 0.027 0.000 0.252 132 V C 2.218 178.105 176.094 -0.346 0.000 1.067 132 V CA 1.620 63.698 62.300 -0.370 0.000 1.081 132 V CB -0.605 30.914 31.823 -0.507 0.000 0.686 132 V HN 0.434 nan 8.190 nan 0.000 0.468 133 S N -0.512 114.979 115.700 -0.349 0.000 2.357 133 S HA -0.168 4.318 4.470 0.027 0.000 0.221 133 S C 2.080 176.359 174.600 -0.534 0.000 1.031 133 S CA 1.711 59.618 58.200 -0.488 0.000 0.982 133 S CB -0.407 62.603 63.200 -0.315 0.000 0.853 133 S HN 0.628 nan 8.310 nan 0.000 0.458 134 T N 2.322 116.668 114.554 -0.347 0.000 2.720 134 T HA -0.063 4.303 4.350 0.027 0.000 0.268 134 T C 1.887 176.425 174.700 -0.271 0.000 1.037 134 T CA 1.218 63.148 62.100 -0.284 0.000 1.144 134 T CB -0.394 68.362 68.868 -0.187 0.000 0.864 134 T HN 0.168 nan 8.240 nan 0.000 0.444 135 V N 1.136 120.902 119.914 -0.246 0.000 2.548 135 V HA 0.040 4.176 4.120 0.027 0.000 0.249 135 V C 2.181 178.139 176.094 -0.227 0.000 1.055 135 V CA 1.130 63.314 62.300 -0.192 0.000 1.065 135 V CB -0.447 31.291 31.823 -0.142 0.000 0.681 135 V HN 0.464 nan 8.190 nan 0.000 0.462 136 L N -0.552 120.461 121.223 -0.350 0.000 2.599 136 L HA 0.008 4.364 4.340 0.027 0.000 0.230 136 L C 1.871 178.482 176.870 -0.432 0.000 1.141 136 L CA 0.874 55.487 54.840 -0.378 0.000 0.877 136 L CB -0.270 41.481 42.059 -0.512 0.000 1.009 136 L HN 0.320 nan 8.230 nan 0.000 0.447 137 T N -2.095 112.149 114.554 -0.517 0.000 2.975 137 T HA -0.013 4.353 4.350 0.027 0.000 0.257 137 T C 1.823 176.329 174.700 -0.324 0.000 1.003 137 T CA 0.706 62.414 62.100 -0.653 0.000 0.932 137 T CB 0.367 68.713 68.868 -0.869 0.000 1.087 137 T HN 0.387 nan 8.240 nan 0.000 0.512 138 S N 1.233 116.827 115.700 -0.178 0.000 2.507 138 S HA 0.022 4.507 4.470 0.027 0.000 0.235 138 S C 1.535 176.146 174.600 0.019 0.000 0.988 138 S CA 0.638 58.792 58.200 -0.077 0.000 0.944 138 S CB -0.199 62.953 63.200 -0.080 0.000 0.762 138 S HN 0.127 nan 8.310 nan 0.000 0.526 139 K N 0.413 120.861 120.400 0.079 0.000 2.410 139 K HA 0.275 4.611 4.320 0.027 0.000 0.200 139 K C 0.498 177.139 176.600 0.068 0.000 1.023 139 K CA -0.087 56.222 56.287 0.037 0.000 1.149 139 K CB -0.388 32.048 32.500 -0.107 0.000 0.859 139 K HN 0.589 nan 8.250 nan 0.000 0.514 140 Y N 1.586 121.836 120.300 -0.084 0.000 2.163 140 Y HA -0.196 4.368 4.550 0.024 0.000 0.288 140 Y C 1.325 177.238 175.900 0.021 0.000 1.136 140 Y CA 0.688 58.767 58.100 -0.036 0.000 1.147 140 Y CB 0.363 38.812 38.460 -0.019 0.000 0.987 140 Y HN 0.111 nan 8.280 nan 0.000 0.509 141 R N 0.000 120.603 120.500 0.171 0.000 2.786 141 R HA 0.000 4.356 4.340 0.027 0.000 0.208 141 R CA 0.000 56.168 56.100 0.113 0.000 0.921 141 R CB 0.000 30.361 30.300 0.102 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535