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 2hbc_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 0.000 176.106 176.094 0.021 0.000 1.182 1 V CA 0.000 62.306 62.300 0.010 0.000 1.235 1 V CB 0.000 31.827 31.823 0.007 0.000 1.184 2 L N 2.121 123.359 121.223 0.026 0.000 2.648 2 L HA -0.071 4.269 4.340 0.001 0.000 0.643 2 L C 0.425 177.307 176.870 0.020 0.000 1.007 2 L CA 0.907 55.767 54.840 0.034 0.000 1.346 2 L CB -1.154 40.939 42.059 0.058 0.000 1.929 2 L HN 0.910 nan 8.230 nan 0.000 0.915 3 S N 3.040 118.748 115.700 0.013 0.000 2.626 3 S HA 0.599 5.069 4.470 0.001 0.000 0.257 3 S C -1.447 173.155 174.600 0.003 0.000 1.288 3 S CA -0.372 57.831 58.200 0.006 0.000 0.980 3 S CB 0.601 63.803 63.200 0.003 0.000 0.975 3 S HN 0.478 nan 8.310 nan 0.000 0.577 4 P HA 0.054 nan 4.420 nan 0.000 0.217 4 P C 1.530 178.826 177.300 -0.006 0.000 1.150 4 P CA 1.737 64.835 63.100 -0.004 0.000 0.832 4 P CB -0.325 31.372 31.700 -0.004 0.000 0.787 5 A N -0.086 122.731 122.820 -0.005 0.000 1.930 5 A HA -0.199 4.122 4.320 0.001 0.000 0.217 5 A C 1.952 179.532 177.584 -0.007 0.000 1.175 5 A CA 1.825 53.858 52.037 -0.006 0.000 0.627 5 A CB -1.271 17.726 19.000 -0.005 0.000 0.815 5 A HN 0.094 nan 8.150 nan 0.000 0.443 6 D N 0.064 120.463 120.400 -0.003 0.000 2.084 6 D HA -0.139 4.502 4.640 0.001 0.000 0.194 6 D C 1.860 178.147 176.300 -0.022 0.000 0.990 6 D CA 1.405 55.404 54.000 -0.001 0.000 0.826 6 D CB -0.343 40.467 40.800 0.017 0.000 0.971 6 D HN 0.452 nan 8.370 nan 0.000 0.453 7 K N 0.192 120.577 120.400 -0.024 0.000 2.044 7 K HA -0.132 4.188 4.320 0.001 0.000 0.210 7 K C 2.209 178.778 176.600 -0.052 0.000 1.049 7 K CA 1.579 57.837 56.287 -0.048 0.000 0.927 7 K CB -0.269 32.213 32.500 -0.030 0.000 0.713 7 K HN 0.099 nan 8.250 nan 0.000 0.443 8 T N 0.884 115.420 114.554 -0.029 0.000 2.720 8 T HA -0.153 4.198 4.350 0.001 0.000 0.268 8 T C 1.530 176.220 174.700 -0.016 0.000 1.037 8 T CA 1.720 63.809 62.100 -0.019 0.000 1.144 8 T CB -0.400 68.462 68.868 -0.010 0.000 0.864 8 T HN 0.361 nan 8.240 nan 0.000 0.444 9 N N 0.338 119.028 118.700 -0.016 0.000 2.058 9 N HA -0.084 4.657 4.740 0.001 0.000 0.191 9 N C 1.916 177.425 175.510 -0.002 0.000 1.037 9 N CA 1.032 54.081 53.050 -0.002 0.000 0.848 9 N CB -0.241 38.247 38.487 0.001 0.000 1.021 9 N HN 0.096 nan 8.380 nan 0.000 0.422 10 V N 1.716 121.594 119.914 -0.059 0.000 2.332 10 V HA -0.248 3.873 4.120 0.001 0.000 0.248 10 V C 2.010 178.062 176.094 -0.069 0.000 1.055 10 V CA 1.664 63.880 62.300 -0.140 0.000 1.038 10 V CB -0.417 31.148 31.823 -0.430 0.000 0.651 10 V HN 0.295 nan 8.190 nan 0.000 0.450 11 K N 0.251 120.611 120.400 -0.067 0.000 2.026 11 K HA -0.121 4.200 4.320 0.001 0.000 0.208 11 K C 2.342 178.977 176.600 0.058 0.000 1.048 11 K CA 1.483 57.771 56.287 0.001 0.000 0.929 11 K CB -0.468 32.019 32.500 -0.022 0.000 0.713 11 K HN 0.468 nan 8.250 nan 0.000 0.439 12 A N 1.671 124.514 122.820 0.040 0.000 1.883 12 A HA -0.154 4.167 4.320 0.001 0.000 0.217 12 A C 2.414 180.045 177.584 0.078 0.000 1.186 12 A CA 2.027 54.093 52.037 0.049 0.000 0.624 12 A CB -0.830 18.192 19.000 0.036 0.000 0.822 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 A N -1.961 120.922 122.820 0.105 0.000 1.930 13 A HA -0.156 4.164 4.320 0.001 0.000 0.217 13 A C 2.133 179.818 177.584 0.167 0.000 1.175 13 A CA 1.175 53.298 52.037 0.143 0.000 0.627 13 A CB -0.828 18.282 19.000 0.184 0.000 0.815 13 A HN 0.809 nan 8.150 nan 0.000 0.443 14 W N 0.610 121.910 121.300 -0.001 0.000 2.402 14 W HA -0.131 4.530 4.660 0.001 0.000 0.286 14 W C 2.186 178.715 176.519 0.016 0.000 1.221 14 W CA 1.190 58.541 57.345 0.009 0.000 1.257 14 W CB -0.300 29.136 29.460 -0.041 0.000 1.120 14 W HN 0.444 nan 8.180 nan 0.000 0.551 15 G N 1.073 109.927 108.800 0.090 0.000 2.480 15 G HA2 -0.320 3.640 3.960 0.001 0.000 0.216 15 G HA3 -0.320 3.640 3.960 0.001 0.000 0.216 15 G C 1.460 176.339 174.900 -0.036 0.000 1.200 15 G CA 1.196 46.306 45.100 0.017 0.000 0.782 15 G HN 0.008 nan 8.290 nan 0.000 0.554 16 K N 0.336 120.731 120.400 -0.007 0.000 2.173 16 K HA -0.054 4.267 4.320 0.001 0.000 0.207 16 K C 2.542 179.122 176.600 -0.034 0.000 1.046 16 K CA 0.688 56.975 56.287 0.001 0.000 0.929 16 K CB -1.042 31.482 32.500 0.040 0.000 0.720 16 K HN 0.327 nan 8.250 nan 0.000 0.453 17 V N -0.367 119.459 119.914 -0.146 0.000 2.323 17 V HA -0.073 4.048 4.120 0.001 0.000 0.244 17 V C 1.764 177.687 176.094 -0.285 0.000 1.041 17 V CA 1.496 63.643 62.300 -0.255 0.000 1.025 17 V CB -1.222 30.210 31.823 -0.651 0.000 0.656 17 V HN 0.551 nan 8.190 nan 0.000 0.451 18 G N 0.423 109.037 108.800 -0.309 0.000 2.634 18 G HA2 -0.338 3.623 3.960 0.001 0.000 0.309 18 G HA3 -0.338 3.623 3.960 0.001 0.000 0.309 18 G C 1.041 175.782 174.900 -0.264 0.000 1.265 18 G CA 0.703 45.669 45.100 -0.224 0.000 0.998 18 G HN 1.207 nan 8.290 nan 0.000 0.551 19 A N -0.778 121.877 122.820 -0.276 0.000 2.239 19 A HA 0.211 4.532 4.320 0.001 0.000 0.209 19 A C 1.617 178.979 177.584 -0.369 0.000 1.171 19 A CA 1.687 53.550 52.037 -0.290 0.000 0.768 19 A CB -0.483 18.348 19.000 -0.282 0.000 0.790 19 A HN 0.694 nan 8.150 nan 0.000 0.478 20 H N -0.870 117.935 119.070 -0.443 0.000 2.539 20 H HA 0.244 4.801 4.556 0.001 0.000 0.267 20 H C 2.163 177.019 175.328 -0.787 0.000 0.982 20 H CA 0.639 56.271 56.048 -0.693 0.000 1.146 20 H CB -0.042 29.033 29.762 -1.146 0.000 1.382 20 H HN 0.568 nan 8.280 nan 0.000 0.577 21 A N 0.930 123.494 122.820 -0.426 0.000 1.902 21 A HA -0.096 4.224 4.320 0.001 0.000 0.217 21 A C 2.765 180.276 177.584 -0.121 0.000 1.181 21 A CA 1.502 53.331 52.037 -0.347 0.000 0.623 21 A CB -0.984 17.878 19.000 -0.229 0.000 0.818 21 A HN 0.443 nan 8.150 nan 0.000 0.443 22 G N -0.852 107.900 108.800 -0.080 0.000 2.432 22 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 22 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 22 G C 1.429 176.325 174.900 -0.006 0.000 1.135 22 G CA 1.047 46.144 45.100 -0.006 0.000 0.767 22 G HN 0.627 nan 8.290 nan 0.000 0.550 23 E N -0.881 119.274 120.200 -0.075 0.000 2.150 23 E HA -0.082 4.269 4.350 0.001 0.000 0.193 23 E C 2.045 178.703 176.600 0.096 0.000 0.985 23 E CA 0.647 57.035 56.400 -0.019 0.000 0.814 23 E CB -0.063 29.598 29.700 -0.066 0.000 0.752 23 E HN 0.502 nan 8.360 nan 0.000 0.466 24 Y N -0.592 119.636 120.300 -0.120 0.000 2.337 24 Y HA 0.084 4.635 4.550 0.001 0.000 0.293 24 Y C 2.325 178.201 175.900 -0.039 0.000 1.123 24 Y CA 0.912 58.916 58.100 -0.159 0.000 1.201 24 Y CB -1.007 37.314 38.460 -0.232 0.000 1.011 24 Y HN 0.085 nan 8.280 nan 0.000 0.545 25 G N -0.199 108.704 108.800 0.172 0.000 2.418 25 G HA2 -0.218 3.743 3.960 0.001 0.000 0.217 25 G HA3 -0.218 3.743 3.960 0.001 0.000 0.217 25 G C 1.920 176.880 174.900 0.100 0.000 1.158 25 G CA 1.162 46.343 45.100 0.136 0.000 0.771 25 G HN 0.425 nan 8.290 nan 0.000 0.545 26 A N 0.313 123.195 122.820 0.103 0.000 1.968 26 A HA 0.103 4.424 4.320 0.001 0.000 0.217 26 A C 2.109 179.753 177.584 0.100 0.000 1.169 26 A CA 1.810 53.912 52.037 0.108 0.000 0.638 26 A CB -0.309 18.754 19.000 0.105 0.000 0.812 26 A HN 0.483 nan 8.150 nan 0.000 0.446 27 E N 0.131 120.388 120.200 0.096 0.000 2.047 27 E HA -0.106 4.245 4.350 0.001 0.000 0.191 27 E C 2.156 178.769 176.600 0.023 0.000 0.987 27 E CA 0.960 57.407 56.400 0.078 0.000 0.799 27 E CB -0.255 29.498 29.700 0.089 0.000 0.752 27 E HN 0.508 nan 8.360 nan 0.000 0.449 28 A N 1.327 124.154 122.820 0.012 0.000 1.917 28 A HA -0.196 4.125 4.320 0.001 0.000 0.219 28 A C 2.225 179.748 177.584 -0.101 0.000 1.182 28 A CA 1.404 53.422 52.037 -0.032 0.000 0.633 28 A CB -0.748 18.254 19.000 0.003 0.000 0.819 28 A HN 0.322 nan 8.150 nan 0.000 0.448 29 L N -1.132 120.021 121.223 -0.116 0.000 2.027 29 L HA -0.200 4.140 4.340 0.001 0.000 0.206 29 L C 2.682 179.347 176.870 -0.342 0.000 1.074 29 L CA 1.867 56.502 54.840 -0.341 0.000 0.745 29 L CB -0.684 41.271 42.059 -0.174 0.000 0.898 29 L HN 0.607 nan 8.230 nan 0.000 0.433 30 E N 0.554 120.748 120.200 -0.010 0.000 2.130 30 E HA -0.261 4.090 4.350 0.001 0.000 0.196 30 E C 2.317 178.928 176.600 0.018 0.000 0.998 30 E CA 1.319 57.783 56.400 0.107 0.000 0.806 30 E CB 0.109 29.888 29.700 0.131 0.000 0.738 30 E HN 0.346 nan 8.360 nan 0.000 0.459 31 R N -0.130 120.341 120.500 -0.047 0.000 2.075 31 R HA -0.094 4.247 4.340 0.001 0.000 0.232 31 R C 2.548 178.807 176.300 -0.068 0.000 1.126 31 R CA 1.695 57.756 56.100 -0.064 0.000 0.963 31 R CB -0.309 29.946 30.300 -0.074 0.000 0.858 31 R HN 0.334 nan 8.270 nan 0.000 0.435 32 M N -0.014 119.516 119.600 -0.116 0.000 2.132 32 M HA -0.141 4.339 4.480 0.001 0.000 0.263 32 M C 1.219 177.514 176.300 -0.007 0.000 1.065 32 M CA 1.748 57.020 55.300 -0.046 0.000 1.122 32 M CB 0.011 32.472 32.600 -0.231 0.000 1.365 32 M HN 0.021 nan 8.290 nan 0.000 0.411 33 F N 0.737 120.695 119.950 0.013 0.000 2.186 33 F HA -0.116 4.411 4.527 0.001 0.000 0.299 33 F C 2.022 177.810 175.800 -0.020 0.000 1.090 33 F CA 1.210 59.211 58.000 0.000 0.000 1.307 33 F CB -0.999 37.982 39.000 -0.031 0.000 1.019 33 F HN 0.138 nan 8.300 nan 0.000 0.489 34 L N -1.516 119.779 121.223 0.120 0.000 2.109 34 L HA -0.125 4.215 4.340 0.001 0.000 0.207 34 L C 2.333 179.143 176.870 -0.100 0.000 1.086 34 L CA 1.044 55.891 54.840 0.012 0.000 0.760 34 L CB -0.642 41.404 42.059 -0.023 0.000 0.910 34 L HN -0.005 nan 8.230 nan 0.000 0.437 35 S N -1.057 114.502 115.700 -0.236 0.000 2.421 35 S HA 0.116 4.586 4.470 0.001 0.000 0.224 35 S C 0.256 174.368 174.600 -0.813 0.000 1.035 35 S CA 0.535 58.369 58.200 -0.610 0.000 0.953 35 S CB 0.147 62.785 63.200 -0.937 0.000 0.810 35 S HN 0.155 nan 8.310 nan 0.000 0.497 36 F N 0.943 120.934 119.950 0.068 0.000 2.550 36 F HA 0.414 4.941 4.527 0.001 0.000 0.348 36 F C -2.386 173.482 175.800 0.114 0.000 1.219 36 F CA -2.552 55.493 58.000 0.075 0.000 1.203 36 F CB 1.050 40.084 39.000 0.058 0.000 1.436 36 F HN -0.038 nan 8.300 nan 0.000 0.541 37 P HA -0.143 nan 4.420 nan 0.000 0.221 37 P C 1.897 179.311 177.300 0.189 0.000 1.145 37 P CA 1.324 64.523 63.100 0.166 0.000 0.795 37 P CB 0.244 32.001 31.700 0.095 0.000 0.775 38 T N -1.302 113.375 114.554 0.206 0.000 3.007 38 T HA -0.092 4.259 4.350 0.001 0.000 0.270 38 T C 1.561 176.413 174.700 0.254 0.000 1.107 38 T CA 1.876 64.088 62.100 0.188 0.000 1.118 38 T CB -0.793 68.177 68.868 0.169 0.000 0.889 38 T HN 0.286 nan 8.240 nan 0.000 0.506 39 T N -1.175 113.574 114.554 0.325 0.000 3.067 39 T HA 0.152 4.503 4.350 0.001 0.000 0.261 39 T C 1.805 176.845 174.700 0.566 0.000 1.110 39 T CA 0.394 62.747 62.100 0.421 0.000 1.113 39 T CB -0.096 68.968 68.868 0.326 0.000 0.917 39 T HN 0.349 nan 8.240 nan 0.000 0.499 40 K N 0.854 121.500 120.400 0.411 0.000 2.097 40 K HA -0.044 4.276 4.320 0.001 0.000 0.205 40 K C 2.438 179.160 176.600 0.202 0.000 1.050 40 K CA 1.318 57.757 56.287 0.254 0.000 0.938 40 K CB -0.677 31.875 32.500 0.085 0.000 0.718 40 K HN 0.250 nan 8.250 nan 0.000 0.442 41 T N 0.565 115.202 114.554 0.139 0.000 2.812 41 T HA -0.229 4.122 4.350 0.001 0.000 0.261 41 T C 1.147 175.782 174.700 -0.109 0.000 1.031 41 T CA 1.690 63.785 62.100 -0.008 0.000 1.158 41 T CB -0.291 68.541 68.868 -0.059 0.000 0.836 41 T HN 0.277 nan 8.240 nan 0.000 0.488 42 Y N -1.520 118.800 120.300 0.033 0.000 2.457 42 Y HA 0.328 4.878 4.550 0.001 0.000 0.263 42 Y C 0.287 175.813 175.900 -0.623 0.000 1.164 42 Y CA -0.264 57.704 58.100 -0.220 0.000 1.274 42 Y CB 0.516 38.857 38.460 -0.198 0.000 1.097 42 Y HN 0.151 nan 8.280 nan 0.000 0.523 43 F N -0.449 119.461 119.950 -0.067 0.000 2.577 43 F HA 0.357 4.884 4.527 0.001 0.000 0.342 43 F C -2.087 173.573 175.800 -0.234 0.000 1.479 43 F CA -2.345 55.433 58.000 -0.370 0.000 1.110 43 F CB 0.689 39.290 39.000 -0.666 0.000 1.306 43 F HN -0.092 nan 8.300 nan 0.000 0.554 44 P HA -0.145 nan 4.420 nan 0.000 0.220 44 P C 1.511 178.904 177.300 0.155 0.000 1.152 44 P CA 1.393 64.544 63.100 0.086 0.000 0.812 44 P CB -0.104 31.644 31.700 0.079 0.000 0.792 45 H N -2.719 116.410 119.070 0.098 0.000 2.556 45 H HA 0.121 4.677 4.556 0.001 0.000 0.268 45 H C 0.080 175.594 175.328 0.309 0.000 0.996 45 H CA -0.136 56.013 56.048 0.168 0.000 1.157 45 H CB -0.920 28.938 29.762 0.160 0.000 1.355 45 H HN 0.056 nan 8.280 nan 0.000 0.597 46 F N 2.143 121.927 119.950 -0.276 0.000 2.397 46 F HA 0.227 4.754 4.527 0.001 0.000 0.331 46 F C 0.419 176.139 175.800 -0.134 0.000 1.090 46 F CA -1.603 56.269 58.000 -0.213 0.000 1.065 46 F CB 1.260 40.121 39.000 -0.232 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 2.160 122.572 120.400 0.020 0.000 2.312 47 D HA 0.252 4.892 4.640 0.001 0.000 0.252 47 D C -0.220 176.068 176.300 -0.019 0.000 1.150 47 D CA -0.010 53.983 54.000 -0.011 0.000 0.870 47 D CB 0.728 41.508 40.800 -0.034 0.000 1.153 47 D HN 0.212 nan 8.370 nan 0.000 0.457 48 L N 3.018 124.210 121.223 -0.052 0.000 3.017 48 L HA 0.230 4.571 4.340 0.001 0.000 0.255 48 L C 0.202 177.070 176.870 -0.005 0.000 1.247 48 L CA -0.139 54.642 54.840 -0.099 0.000 1.038 48 L CB -0.852 41.030 42.059 -0.295 0.000 1.380 48 L HN 0.362 nan 8.230 nan 0.000 0.548 49 S N -2.913 112.798 115.700 0.020 0.000 2.617 49 S HA 0.139 4.609 4.470 0.001 0.000 0.269 49 S C 1.341 176.011 174.600 0.117 0.000 1.292 49 S CA -0.333 57.901 58.200 0.057 0.000 1.010 49 S CB 0.977 64.198 63.200 0.035 0.000 0.944 49 S HN 0.367 nan 8.310 nan 0.000 0.536 50 H N 1.902 120.984 119.070 0.019 0.000 2.431 50 H HA -0.100 4.457 4.556 0.001 0.000 0.297 50 H C 1.705 177.049 175.328 0.027 0.000 1.115 50 H CA 1.943 58.007 56.048 0.027 0.000 1.277 50 H CB -0.738 29.036 29.762 0.019 0.000 1.372 50 H HN 0.764 nan 8.280 nan 0.000 0.516 51 G N -0.842 107.899 108.800 -0.098 0.000 3.233 51 G HA2 0.012 3.972 3.960 0.001 0.000 0.234 51 G HA3 0.012 3.972 3.960 0.001 0.000 0.234 51 G C 0.071 174.921 174.900 -0.082 0.000 1.137 51 G CA 0.282 45.267 45.100 -0.191 0.000 0.763 51 G HN 0.455 nan 8.290 nan 0.000 0.549 52 S N 0.808 116.491 115.700 -0.028 0.000 2.629 52 S HA 0.281 4.752 4.470 0.001 0.000 0.302 52 S C 1.925 176.501 174.600 -0.040 0.000 1.244 52 S CA 0.327 58.508 58.200 -0.031 0.000 1.098 52 S CB 0.652 63.843 63.200 -0.015 0.000 0.858 52 S HN 0.533 nan 8.310 nan 0.000 0.502 53 A N 4.963 127.748 122.820 -0.057 0.000 2.024 53 A HA -0.169 4.152 4.320 0.001 0.000 0.220 53 A C 2.095 179.633 177.584 -0.077 0.000 1.164 53 A CA 1.833 53.838 52.037 -0.054 0.000 0.643 53 A CB -0.512 18.456 19.000 -0.053 0.000 0.806 53 A HN 0.946 nan 8.150 nan 0.000 0.451 54 Q N -0.721 118.984 119.800 -0.159 0.000 2.079 54 Q HA -0.091 4.250 4.340 0.001 0.000 0.200 54 Q C 2.126 178.057 176.000 -0.115 0.000 0.974 54 Q CA 1.605 57.210 55.803 -0.330 0.000 0.840 54 Q CB -0.323 27.946 28.738 -0.783 0.000 0.898 54 Q HN 0.501 nan 8.270 nan 0.000 0.430 55 V N 1.325 121.261 119.914 0.037 0.000 2.295 55 V HA -0.264 3.857 4.120 0.001 0.000 0.246 55 V C 2.130 178.332 176.094 0.180 0.000 1.049 55 V CA 1.521 63.951 62.300 0.216 0.000 1.024 55 V CB -0.521 31.438 31.823 0.227 0.000 0.648 55 V HN 0.263 nan 8.190 nan 0.000 0.447 56 K N 0.759 121.216 120.400 0.096 0.000 2.044 56 K HA -0.183 4.138 4.320 0.001 0.000 0.210 56 K C 2.242 178.897 176.600 0.092 0.000 1.049 56 K CA 1.893 58.225 56.287 0.076 0.000 0.927 56 K CB -1.206 31.312 32.500 0.030 0.000 0.713 56 K HN 0.559 nan 8.250 nan 0.000 0.443 57 G N -0.207 108.645 108.800 0.086 0.000 2.408 57 G HA2 -0.262 3.699 3.960 0.001 0.000 0.217 57 G HA3 -0.262 3.699 3.960 0.001 0.000 0.217 57 G C 1.528 176.535 174.900 0.179 0.000 1.150 57 G CA 0.920 46.078 45.100 0.097 0.000 0.776 57 G HN 0.383 nan 8.290 nan 0.000 0.542 58 H N 0.506 119.673 119.070 0.162 0.000 2.428 58 H HA 0.071 4.628 4.556 0.001 0.000 0.296 58 H C 2.709 178.149 175.328 0.187 0.000 1.062 58 H CA 1.393 57.592 56.048 0.252 0.000 1.350 58 H CB -0.339 29.695 29.762 0.453 0.000 1.403 58 H HN 0.249 nan 8.280 nan 0.000 0.533 59 G N 0.369 109.289 108.800 0.200 0.000 2.450 59 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 59 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 59 G C 1.575 176.523 174.900 0.080 0.000 1.130 59 G CA 0.819 45.992 45.100 0.122 0.000 0.760 59 G HN 0.373 nan 8.290 nan 0.000 0.557 60 K N 0.315 120.756 120.400 0.068 0.000 2.057 60 K HA -0.017 4.304 4.320 0.001 0.000 0.206 60 K C 2.561 179.186 176.600 0.041 0.000 1.050 60 K CA 1.169 57.488 56.287 0.053 0.000 0.935 60 K CB -0.132 32.396 32.500 0.046 0.000 0.715 60 K HN 0.185 nan 8.250 nan 0.000 0.439 61 K N 0.630 121.029 120.400 -0.002 0.000 2.063 61 K HA -0.133 4.188 4.320 0.001 0.000 0.208 61 K C 2.075 178.658 176.600 -0.028 0.000 1.048 61 K CA 1.324 57.588 56.287 -0.038 0.000 0.928 61 K CB -0.187 32.233 32.500 -0.134 0.000 0.713 61 K HN -0.073 nan 8.250 nan 0.000 0.442 62 V N 1.222 121.103 119.914 -0.055 0.000 2.295 62 V HA -0.271 3.850 4.120 0.001 0.000 0.246 62 V C 2.314 178.465 176.094 0.096 0.000 1.049 62 V CA 2.087 64.396 62.300 0.017 0.000 1.024 62 V CB -0.699 31.141 31.823 0.029 0.000 0.648 62 V HN 0.396 nan 8.190 nan 0.000 0.447 63 A N -0.242 122.662 122.820 0.140 0.000 1.933 63 A HA -0.252 4.068 4.320 0.001 0.000 0.218 63 A C 1.965 179.700 177.584 0.251 0.000 1.175 63 A CA 2.080 54.275 52.037 0.262 0.000 0.628 63 A CB -0.580 18.551 19.000 0.218 0.000 0.814 63 A HN 0.549 nan 8.150 nan 0.000 0.444 64 D N -0.068 120.422 120.400 0.150 0.000 2.123 64 D HA 0.017 4.658 4.640 0.001 0.000 0.200 64 D C 2.241 178.607 176.300 0.109 0.000 0.976 64 D CA 1.415 55.494 54.000 0.131 0.000 0.831 64 D CB -0.428 40.424 40.800 0.086 0.000 0.974 64 D HN 0.404 nan 8.370 nan 0.000 0.469 65 A N 0.507 123.374 122.820 0.078 0.000 1.933 65 A HA -0.111 4.209 4.320 0.001 0.000 0.218 65 A C 2.324 179.922 177.584 0.024 0.000 1.175 65 A CA 0.904 52.970 52.037 0.047 0.000 0.628 65 A CB -0.666 18.355 19.000 0.036 0.000 0.814 65 A HN 0.211 nan 8.150 nan 0.000 0.444 66 L N -1.084 120.153 121.223 0.022 0.000 2.109 66 L HA -0.110 4.231 4.340 0.001 0.000 0.207 66 L C 2.751 179.521 176.870 -0.166 0.000 1.086 66 L CA 1.525 56.313 54.840 -0.086 0.000 0.760 66 L CB -0.821 41.146 42.059 -0.153 0.000 0.910 66 L HN 0.326 nan 8.230 nan 0.000 0.437 67 T N -0.521 114.023 114.554 -0.017 0.000 2.684 67 T HA -0.246 4.105 4.350 0.001 0.000 0.267 67 T C 1.747 176.489 174.700 0.070 0.000 1.036 67 T CA 1.778 63.922 62.100 0.073 0.000 1.148 67 T CB -0.416 68.650 68.868 0.330 0.000 0.863 67 T HN 0.386 nan 8.240 nan 0.000 0.436 68 N N 0.912 119.673 118.700 0.102 0.000 2.104 68 N HA -0.164 4.576 4.740 0.001 0.000 0.190 68 N C 2.130 177.757 175.510 0.194 0.000 1.024 68 N CA 1.404 54.548 53.050 0.157 0.000 0.853 68 N CB -0.185 38.355 38.487 0.089 0.000 1.008 68 N HN 0.401 nan 8.380 nan 0.000 0.424 69 A N 0.938 123.821 122.820 0.106 0.000 1.877 69 A HA -0.084 4.237 4.320 0.001 0.000 0.216 69 A C 2.500 180.188 177.584 0.173 0.000 1.186 69 A CA 1.459 53.579 52.037 0.138 0.000 0.620 69 A CB -0.891 18.155 19.000 0.077 0.000 0.822 69 A HN 0.200 nan 8.150 nan 0.000 0.443 70 V N -0.014 119.932 119.914 0.053 0.000 2.287 70 V HA -0.304 3.817 4.120 0.001 0.000 0.248 70 V C 3.046 179.091 176.094 -0.081 0.000 1.053 70 V CA 2.124 64.332 62.300 -0.154 0.000 1.027 70 V CB -1.340 30.255 31.823 -0.379 0.000 0.646 70 V HN 0.625 nan 8.190 nan 0.000 0.447 71 A N -1.012 121.783 122.820 -0.042 0.000 2.019 71 A HA -0.192 4.129 4.320 0.001 0.000 0.219 71 A C 1.423 178.777 177.584 -0.383 0.000 1.164 71 A CA 1.706 53.652 52.037 -0.151 0.000 0.644 71 A CB -0.545 18.409 19.000 -0.077 0.000 0.805 71 A HN 0.771 nan 8.150 nan 0.000 0.449 72 H N -2.166 116.911 119.070 0.011 0.000 2.551 72 H HA 0.334 4.891 4.556 0.001 0.000 0.238 72 H C 0.745 176.088 175.328 0.025 0.000 1.345 72 H CA 0.038 56.095 56.048 0.015 0.000 1.105 72 H CB 0.760 30.530 29.762 0.013 0.000 1.805 72 H HN 0.102 nan 8.280 nan 0.000 0.553 73 V N -0.183 119.764 119.914 0.055 0.000 3.217 73 V HA -0.111 4.010 4.120 0.001 0.000 0.264 73 V C 0.941 177.075 176.094 0.065 0.000 1.135 73 V CA 1.724 64.072 62.300 0.080 0.000 1.142 73 V CB 0.164 32.006 31.823 0.032 0.000 0.754 73 V HN 0.540 nan 8.190 nan 0.000 0.484 74 D N -0.351 120.076 120.400 0.046 0.000 2.360 74 D HA 0.114 4.755 4.640 0.001 0.000 0.210 74 D C 0.185 176.511 176.300 0.044 0.000 1.047 74 D CA 0.435 54.457 54.000 0.036 0.000 0.854 74 D CB 0.506 41.318 40.800 0.020 0.000 0.936 74 D HN 0.505 nan 8.370 nan 0.000 0.514 75 D N 0.092 120.533 120.400 0.069 0.000 2.656 75 D HA 0.193 4.833 4.640 0.001 0.000 0.303 75 D C 1.046 177.383 176.300 0.061 0.000 1.199 75 D CA -0.104 53.932 54.000 0.060 0.000 0.797 75 D CB 0.242 41.081 40.800 0.064 0.000 1.170 75 D HN -0.194 nan 8.370 nan 0.000 0.509 76 M N 0.464 120.091 119.600 0.045 0.000 2.156 76 M HA 0.046 4.526 4.480 0.001 0.000 0.264 76 M C -0.914 175.377 176.300 -0.015 0.000 1.067 76 M CA 1.337 56.651 55.300 0.023 0.000 1.131 76 M CB -0.450 32.156 32.600 0.011 0.000 1.368 76 M HN 0.151 nan 8.290 nan 0.000 0.416 77 P HA -0.157 nan 4.420 nan 0.000 0.216 77 P C 0.937 178.217 177.300 -0.034 0.000 1.150 77 P CA 1.219 64.297 63.100 -0.037 0.000 0.837 77 P CB -0.283 31.397 31.700 -0.032 0.000 0.786 78 N N -0.414 118.271 118.700 -0.025 0.000 2.109 78 N HA -0.113 4.627 4.740 0.001 0.000 0.188 78 N C 1.718 177.196 175.510 -0.054 0.000 1.034 78 N CA 1.419 54.449 53.050 -0.033 0.000 0.846 78 N CB -0.510 37.962 38.487 -0.025 0.000 1.010 78 N HN -0.088 nan 8.380 nan 0.000 0.425 79 A N 1.309 124.090 122.820 -0.066 0.000 1.940 79 A HA -0.148 4.173 4.320 0.001 0.000 0.221 79 A C 2.081 179.624 177.584 -0.068 0.000 1.190 79 A CA 1.362 53.334 52.037 -0.108 0.000 0.647 79 A CB -0.704 18.256 19.000 -0.067 0.000 0.821 79 A HN 0.388 nan 8.150 nan 0.000 0.457 80 L N -0.276 120.919 121.223 -0.048 0.000 2.700 80 L HA 0.072 4.412 4.340 0.001 0.000 0.234 80 L C 2.040 178.891 176.870 -0.032 0.000 1.156 80 L CA 0.181 54.996 54.840 -0.040 0.000 0.946 80 L CB 0.160 42.184 42.059 -0.060 0.000 1.216 80 L HN 0.282 nan 8.230 nan 0.000 0.493 81 S N 1.100 116.780 115.700 -0.033 0.000 2.359 81 S HA -0.301 4.170 4.470 0.001 0.000 0.222 81 S C 2.339 176.932 174.600 -0.011 0.000 1.038 81 S CA 1.650 59.835 58.200 -0.026 0.000 1.051 81 S CB -0.358 62.828 63.200 -0.024 0.000 0.944 81 S HN 0.551 nan 8.310 nan 0.000 0.433 82 A N 1.688 124.505 122.820 -0.005 0.000 1.873 82 A HA -0.117 4.203 4.320 0.001 0.000 0.218 82 A C 2.217 179.820 177.584 0.031 0.000 1.193 82 A CA 1.627 53.668 52.037 0.007 0.000 0.629 82 A CB -0.993 18.009 19.000 0.004 0.000 0.826 82 A HN 0.457 nan 8.150 nan 0.000 0.447 83 L N -0.565 120.693 121.223 0.058 0.000 2.083 83 L HA -0.176 4.165 4.340 0.001 0.000 0.209 83 L C 2.892 179.879 176.870 0.195 0.000 1.083 83 L CA 1.372 56.307 54.840 0.159 0.000 0.752 83 L CB -0.529 41.624 42.059 0.156 0.000 0.899 83 L HN 0.388 nan 8.230 nan 0.000 0.433 84 S N 0.103 115.836 115.700 0.055 0.000 2.359 84 S HA -0.234 4.237 4.470 0.001 0.000 0.222 84 S C 1.500 176.101 174.600 0.001 0.000 1.038 84 S CA 1.865 60.058 58.200 -0.011 0.000 1.051 84 S CB -0.351 62.813 63.200 -0.060 0.000 0.944 84 S HN 0.461 nan 8.310 nan 0.000 0.433 85 D N 1.284 121.690 120.400 0.010 0.000 2.133 85 D HA -0.094 4.547 4.640 0.001 0.000 0.195 85 D C 1.833 178.139 176.300 0.009 0.000 0.997 85 D CA 0.583 54.600 54.000 0.027 0.000 0.840 85 D CB -0.479 40.334 40.800 0.022 0.000 0.947 85 D HN 0.196 nan 8.370 nan 0.000 0.452 86 L N -0.102 121.117 121.223 -0.008 0.000 2.046 86 L HA -0.210 4.131 4.340 0.001 0.000 0.208 86 L C 1.716 178.519 176.870 -0.112 0.000 1.077 86 L CA 1.922 56.712 54.840 -0.084 0.000 0.747 86 L CB -0.244 41.744 42.059 -0.119 0.000 0.896 86 L HN 0.155 nan 8.230 nan 0.000 0.432 87 H N -1.054 118.030 119.070 0.023 0.000 2.399 87 H HA 0.124 4.680 4.556 0.001 0.000 0.300 87 H C 2.149 177.488 175.328 0.017 0.000 1.048 87 H CA 1.230 57.321 56.048 0.072 0.000 1.370 87 H CB 0.179 30.039 29.762 0.162 0.000 1.428 87 H HN 0.426 nan 8.280 nan 0.000 0.534 88 A N -0.301 122.482 122.820 -0.062 0.000 1.935 88 A HA -0.115 4.206 4.320 0.001 0.000 0.214 88 A C 1.840 179.319 177.584 -0.176 0.000 1.178 88 A CA 1.531 53.257 52.037 -0.519 0.000 0.640 88 A CB -0.189 18.313 19.000 -0.831 0.000 0.825 88 A HN 0.405 nan 8.150 nan 0.000 0.447 89 H N -1.121 117.868 119.070 -0.134 0.000 2.553 89 H HA 0.242 4.798 4.556 0.001 0.000 0.276 89 H C 1.830 177.159 175.328 0.003 0.000 0.979 89 H CA 1.279 57.300 56.048 -0.044 0.000 1.268 89 H CB 0.230 29.962 29.762 -0.050 0.000 1.450 89 H HN 0.290 nan 8.280 nan 0.000 0.527 90 K N 0.417 120.818 120.400 0.001 0.000 2.161 90 K HA 0.101 4.422 4.320 0.001 0.000 0.205 90 K C 1.890 178.498 176.600 0.014 0.000 1.035 90 K CA 0.527 56.772 56.287 -0.070 0.000 0.970 90 K CB 0.003 32.435 32.500 -0.113 0.000 0.866 90 K HN 0.275 nan 8.250 nan 0.000 0.461 91 L N 2.034 123.277 121.223 0.033 0.000 2.554 91 L HA 0.136 4.477 4.340 0.001 0.000 0.226 91 L C -0.015 176.993 176.870 0.230 0.000 1.137 91 L CA -0.008 54.887 54.840 0.091 0.000 0.863 91 L CB -0.193 41.889 42.059 0.038 0.000 0.985 91 L HN 0.123 nan 8.230 nan 0.000 0.451 92 R N 0.017 120.671 120.500 0.256 0.000 2.884 92 R HA -0.151 4.189 4.340 0.001 0.000 0.251 92 R C -0.654 175.934 176.300 0.480 0.000 0.870 92 R CA 0.087 56.431 56.100 0.408 0.000 0.647 92 R CB -2.547 27.952 30.300 0.332 0.000 1.415 92 R HN 0.102 nan 8.270 nan 0.000 0.513 93 V N 2.279 122.461 119.914 0.447 0.000 2.461 93 V HA 0.024 4.145 4.120 0.001 0.000 0.275 93 V C 1.120 177.437 176.094 0.372 0.000 1.047 93 V CA -0.426 61.998 62.300 0.207 0.000 0.955 93 V CB 1.469 33.283 31.823 -0.015 0.000 0.988 93 V HN 0.348 nan 8.190 nan 0.000 0.471 94 D N 8.236 128.785 120.400 0.248 0.000 2.531 94 D HA 0.015 4.656 4.640 0.001 0.000 0.239 94 D C -1.220 175.209 176.300 0.216 0.000 1.144 94 D CA -1.383 52.731 54.000 0.190 0.000 0.869 94 D CB 1.660 42.574 40.800 0.191 0.000 1.160 94 D HN 0.271 nan 8.370 nan 0.000 0.484 95 P HA -0.133 nan 4.420 nan 0.000 0.223 95 P C 1.560 179.034 177.300 0.291 0.000 1.151 95 P CA 0.237 63.584 63.100 0.412 0.000 0.787 95 P CB 0.264 32.089 31.700 0.208 0.000 0.788 96 V N 0.698 120.681 119.914 0.116 0.000 2.594 96 V HA -0.220 3.900 4.120 0.001 0.000 0.253 96 V C 1.804 177.883 176.094 -0.025 0.000 1.069 96 V CA 1.988 64.310 62.300 0.037 0.000 1.082 96 V CB -1.486 30.338 31.823 0.002 0.000 0.680 96 V HN 0.088 nan 8.190 nan 0.000 0.469 97 N N -0.684 117.972 118.700 -0.073 0.000 2.309 97 N HA -0.097 4.643 4.740 0.001 0.000 0.182 97 N C 1.564 176.873 175.510 -0.335 0.000 1.018 97 N CA 1.342 54.252 53.050 -0.233 0.000 0.876 97 N CB -0.224 38.065 38.487 -0.330 0.000 0.972 97 N HN 0.547 nan 8.380 nan 0.000 0.434 98 F N 1.686 121.594 119.950 -0.069 0.000 2.234 98 F HA -0.030 4.498 4.527 0.001 0.000 0.299 98 F C 2.135 177.892 175.800 -0.073 0.000 1.087 98 F CA 0.835 58.788 58.000 -0.078 0.000 1.340 98 F CB -0.055 38.899 39.000 -0.076 0.000 1.031 98 F HN -0.068 nan 8.300 nan 0.000 0.500 99 K N 0.373 120.810 120.400 0.061 0.000 2.057 99 K HA -0.090 4.231 4.320 0.001 0.000 0.206 99 K C 2.012 178.582 176.600 -0.051 0.000 1.050 99 K CA 1.267 57.558 56.287 0.006 0.000 0.935 99 K CB -0.559 31.923 32.500 -0.031 0.000 0.715 99 K HN 0.306 nan 8.250 nan 0.000 0.439 100 L N 0.844 121.965 121.223 -0.170 0.000 2.083 100 L HA -0.175 4.166 4.340 0.001 0.000 0.209 100 L C 2.489 179.307 176.870 -0.087 0.000 1.083 100 L CA 0.560 55.229 54.840 -0.286 0.000 0.752 100 L CB -0.495 41.248 42.059 -0.527 0.000 0.899 100 L HN 0.130 nan 8.230 nan 0.000 0.433 101 L N -0.786 120.382 121.223 -0.092 0.000 2.109 101 L HA -0.075 4.265 4.340 0.001 0.000 0.207 101 L C 2.528 179.401 176.870 0.004 0.000 1.086 101 L CA 1.597 56.399 54.840 -0.063 0.000 0.760 101 L CB -0.459 41.528 42.059 -0.120 0.000 0.910 101 L HN 0.043 nan 8.230 nan 0.000 0.437 102 S N -1.101 114.620 115.700 0.035 0.000 2.382 102 S HA -0.244 4.226 4.470 0.001 0.000 0.228 102 S C 1.948 176.615 174.600 0.112 0.000 1.027 102 S CA 1.299 59.544 58.200 0.074 0.000 0.991 102 S CB -0.696 62.552 63.200 0.080 0.000 0.823 102 S HN 0.695 nan 8.310 nan 0.000 0.469 103 H N 0.058 119.149 119.070 0.036 0.000 2.357 103 H HA -0.083 4.473 4.556 0.001 0.000 0.301 103 H C 1.947 177.321 175.328 0.077 0.000 1.082 103 H CA 1.645 57.734 56.048 0.069 0.000 1.342 103 H CB -0.265 29.532 29.762 0.059 0.000 1.389 103 H HN 0.393 nan 8.280 nan 0.000 0.511 104 C N 0.833 120.082 119.300 -0.085 0.000 2.435 104 C HA -0.085 4.376 4.460 0.001 0.000 0.279 104 C C 2.876 177.793 174.990 -0.121 0.000 1.321 104 C CA 0.031 58.962 59.018 -0.145 0.000 1.752 104 C CB -0.984 26.742 27.740 -0.022 0.000 1.959 104 C HN 0.493 nan 8.230 nan 0.000 0.500 105 L N 0.436 121.635 121.223 -0.040 0.000 2.056 105 L HA -0.065 4.276 4.340 0.001 0.000 0.207 105 L C 2.376 179.241 176.870 -0.008 0.000 1.078 105 L CA 1.682 56.534 54.840 0.019 0.000 0.749 105 L CB -1.301 40.816 42.059 0.097 0.000 0.901 105 L HN 0.334 nan 8.230 nan 0.000 0.433 106 L N -1.696 119.523 121.223 -0.007 0.000 2.046 106 L HA -0.217 4.124 4.340 0.001 0.000 0.208 106 L C 2.463 179.179 176.870 -0.257 0.000 1.077 106 L CA 0.774 55.609 54.840 -0.009 0.000 0.747 106 L CB -0.569 41.560 42.059 0.116 0.000 0.896 106 L HN 0.058 nan 8.230 nan 0.000 0.432 107 V N -0.525 119.211 119.914 -0.295 0.000 2.469 107 V HA -0.291 3.830 4.120 0.001 0.000 0.251 107 V C 2.487 178.383 176.094 -0.331 0.000 1.064 107 V CA 2.285 64.380 62.300 -0.342 0.000 1.066 107 V CB -0.696 30.922 31.823 -0.342 0.000 0.667 107 V HN 0.500 nan 8.190 nan 0.000 0.461 108 T N -0.086 114.318 114.554 -0.250 0.000 2.851 108 T HA -0.037 4.314 4.350 0.001 0.000 0.262 108 T C 1.839 176.366 174.700 -0.288 0.000 1.043 108 T CA 0.882 62.855 62.100 -0.212 0.000 1.140 108 T CB -0.193 68.586 68.868 -0.149 0.000 0.872 108 T HN 0.149 nan 8.240 nan 0.000 0.446 109 L N 1.499 122.537 121.223 -0.309 0.000 2.046 109 L HA 0.076 4.417 4.340 0.001 0.000 0.208 109 L C 2.789 179.322 176.870 -0.561 0.000 1.077 109 L CA 1.428 56.077 54.840 -0.320 0.000 0.747 109 L CB -1.480 40.521 42.059 -0.096 0.000 0.896 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N -0.768 121.471 122.820 -0.968 0.000 1.933 110 A HA -0.100 4.221 4.320 0.001 0.000 0.218 110 A C 2.404 179.665 177.584 -0.537 0.000 1.175 110 A CA 1.515 52.905 52.037 -1.078 0.000 0.628 110 A CB -0.726 17.589 19.000 -1.142 0.000 0.814 110 A HN 0.373 nan 8.150 nan 0.000 0.444 111 A N -2.142 120.392 122.820 -0.475 0.000 2.121 111 A HA -0.096 4.225 4.320 0.001 0.000 0.218 111 A C 1.822 179.025 177.584 -0.634 0.000 1.154 111 A CA 1.446 53.190 52.037 -0.488 0.000 0.679 111 A CB -0.528 18.173 19.000 -0.498 0.000 0.795 111 A HN 0.678 nan 8.150 nan 0.000 0.458 112 H N -2.036 116.806 119.070 -0.381 0.000 3.255 112 H HA 0.320 4.876 4.556 0.001 0.000 0.256 112 H C -0.278 174.937 175.328 -0.188 0.000 1.049 112 H CA 0.161 56.004 56.048 -0.343 0.000 1.202 112 H CB 0.557 29.913 29.762 -0.676 0.000 1.497 112 H HN 0.317 nan 8.280 nan 0.000 0.503 113 L N 2.087 123.263 121.223 -0.079 0.000 2.637 113 L HA 0.266 4.606 4.340 0.001 0.000 0.241 113 L C -2.025 174.859 176.870 0.023 0.000 1.398 113 L CA -1.433 53.413 54.840 0.009 0.000 0.895 113 L CB 1.529 43.625 42.059 0.062 0.000 1.183 113 L HN -0.154 nan 8.230 nan 0.000 0.497 114 P HA -0.215 nan 4.420 nan 0.000 0.215 114 P C 1.595 178.934 177.300 0.064 0.000 1.157 114 P CA 1.600 64.709 63.100 0.016 0.000 0.874 114 P CB 0.464 32.160 31.700 -0.008 0.000 0.790 115 A N 0.124 122.980 122.820 0.059 0.000 1.930 115 A HA -0.124 4.196 4.320 0.001 0.000 0.215 115 A C 1.897 179.532 177.584 0.086 0.000 1.176 115 A CA 1.227 53.301 52.037 0.062 0.000 0.632 115 A CB -0.705 18.323 19.000 0.047 0.000 0.819 115 A HN 0.201 nan 8.150 nan 0.000 0.445 116 E N -1.179 119.087 120.200 0.110 0.000 2.447 116 E HA 0.035 4.386 4.350 0.001 0.000 0.195 116 E C -0.074 176.633 176.600 0.179 0.000 1.028 116 E CA -0.165 56.308 56.400 0.121 0.000 0.876 116 E CB -0.384 29.383 29.700 0.112 0.000 0.885 116 E HN 0.482 nan 8.360 nan 0.000 0.500 117 F N 4.331 124.294 119.950 0.022 0.000 2.640 117 F HA 0.112 4.639 4.527 0.001 0.000 0.354 117 F C 0.435 176.263 175.800 0.046 0.000 1.213 117 F CA -0.519 57.496 58.000 0.025 0.000 1.314 117 F CB -0.293 38.695 39.000 -0.020 0.000 1.679 117 F HN -0.202 nan 8.300 nan 0.000 0.622 118 T N 0.911 115.440 114.554 -0.041 0.000 2.816 118 T HA 0.269 4.620 4.350 0.001 0.000 0.282 118 T C -1.530 173.073 174.700 -0.161 0.000 0.993 118 T CA -1.593 60.471 62.100 -0.059 0.000 0.994 118 T CB 1.090 69.945 68.868 -0.022 0.000 1.025 118 T HN 0.100 nan 8.240 nan 0.000 0.529 119 P HA -0.100 nan 4.420 nan 0.000 0.216 119 P C 1.650 178.874 177.300 -0.126 0.000 1.153 119 P CA 1.714 64.750 63.100 -0.107 0.000 0.858 119 P CB -0.366 31.294 31.700 -0.065 0.000 0.789 120 A N -0.811 121.957 122.820 -0.085 0.000 1.898 120 A HA -0.133 4.187 4.320 0.001 0.000 0.216 120 A C 2.314 179.861 177.584 -0.061 0.000 1.181 120 A CA 1.794 53.793 52.037 -0.064 0.000 0.620 120 A CB -1.592 17.385 19.000 -0.038 0.000 0.819 120 A HN 0.052 nan 8.150 nan 0.000 0.442 121 V N -0.462 119.410 119.914 -0.070 0.000 2.548 121 V HA -0.254 3.867 4.120 0.001 0.000 0.249 121 V C 2.350 178.407 176.094 -0.062 0.000 1.055 121 V CA 2.076 64.350 62.300 -0.044 0.000 1.065 121 V CB -1.144 30.672 31.823 -0.013 0.000 0.681 121 V HN 0.840 nan 8.190 nan 0.000 0.462 122 H N 0.341 119.170 119.070 -0.401 0.000 2.352 122 H HA -0.189 4.367 4.556 0.001 0.000 0.299 122 H C 2.250 177.484 175.328 -0.156 0.000 1.097 122 H CA 1.417 57.160 56.048 -0.509 0.000 1.311 122 H CB 0.165 29.453 29.762 -0.788 0.000 1.377 122 H HN 0.434 nan 8.280 nan 0.000 0.504 123 A N 0.119 122.903 122.820 -0.061 0.000 1.855 123 A HA -0.146 4.174 4.320 0.001 0.000 0.215 123 A C 2.599 180.199 177.584 0.028 0.000 1.191 123 A CA 1.504 53.504 52.037 -0.061 0.000 0.613 123 A CB -0.846 18.102 19.000 -0.086 0.000 0.829 123 A HN 0.477 nan 8.150 nan 0.000 0.442 124 S N -0.115 115.603 115.700 0.030 0.000 2.369 124 S HA -0.191 4.279 4.470 0.001 0.000 0.225 124 S C 1.842 176.519 174.600 0.129 0.000 1.043 124 S CA 1.695 59.931 58.200 0.060 0.000 1.074 124 S CB -0.498 62.721 63.200 0.032 0.000 0.962 124 S HN 0.350 nan 8.310 nan 0.000 0.433 125 L N 1.848 123.167 121.223 0.159 0.000 2.013 125 L HA -0.151 4.190 4.340 0.001 0.000 0.212 125 L C 2.163 179.207 176.870 0.290 0.000 1.073 125 L CA 1.875 56.872 54.840 0.261 0.000 0.753 125 L CB -1.390 40.845 42.059 0.292 0.000 0.890 125 L HN 0.319 nan 8.230 nan 0.000 0.432 126 D N -0.836 119.708 120.400 0.240 0.000 2.123 126 D HA -0.231 4.409 4.640 0.001 0.000 0.196 126 D C 2.150 178.530 176.300 0.133 0.000 0.992 126 D CA 1.433 55.547 54.000 0.190 0.000 0.833 126 D CB 0.150 41.048 40.800 0.164 0.000 0.954 126 D HN 0.169 nan 8.370 nan 0.000 0.455 127 K N -1.157 119.319 120.400 0.126 0.000 2.148 127 K HA -0.044 4.277 4.320 0.001 0.000 0.204 127 K C 1.779 178.457 176.600 0.131 0.000 1.050 127 K CA 0.753 57.097 56.287 0.095 0.000 0.942 127 K CB -0.243 32.304 32.500 0.077 0.000 0.724 127 K HN 0.208 nan 8.250 nan 0.000 0.446 128 F N 1.001 120.958 119.950 0.011 0.000 2.128 128 F HA -0.049 4.478 4.527 0.001 0.000 0.295 128 F C 1.411 177.199 175.800 -0.020 0.000 1.100 128 F CA 1.220 59.212 58.000 -0.014 0.000 1.260 128 F CB -0.178 38.810 39.000 -0.021 0.000 1.009 128 F HN -0.138 nan 8.300 nan 0.000 0.476 129 L N 0.106 121.268 121.223 -0.100 0.000 2.141 129 L HA -0.100 4.241 4.340 0.001 0.000 0.209 129 L C 2.751 179.524 176.870 -0.161 0.000 1.094 129 L CA 0.965 55.665 54.840 -0.233 0.000 0.763 129 L CB -1.098 40.950 42.059 -0.018 0.000 0.908 129 L HN 0.277 nan 8.230 nan 0.000 0.437 130 A N -0.636 122.140 122.820 -0.072 0.000 1.898 130 A HA -0.154 4.166 4.320 0.001 0.000 0.216 130 A C 2.507 180.026 177.584 -0.108 0.000 1.181 130 A CA 1.782 53.781 52.037 -0.063 0.000 0.620 130 A CB -0.517 18.473 19.000 -0.018 0.000 0.819 130 A HN 0.337 nan 8.150 nan 0.000 0.442 131 S N -0.299 115.331 115.700 -0.115 0.000 2.383 131 S HA -0.148 4.322 4.470 0.001 0.000 0.229 131 S C 1.844 176.315 174.600 -0.214 0.000 1.030 131 S CA 1.506 59.628 58.200 -0.130 0.000 1.002 131 S CB -0.438 62.716 63.200 -0.077 0.000 0.829 131 S HN 0.342 nan 8.310 nan 0.000 0.467 132 V N 1.490 121.201 119.914 -0.338 0.000 2.427 132 V HA -0.119 4.002 4.120 0.001 0.000 0.248 132 V C 2.322 178.241 176.094 -0.292 0.000 1.051 132 V CA 1.796 63.880 62.300 -0.360 0.000 1.048 132 V CB -0.712 30.813 31.823 -0.498 0.000 0.666 132 V HN 0.438 nan 8.190 nan 0.000 0.456 133 S N -0.488 115.057 115.700 -0.259 0.000 2.387 133 S HA -0.161 4.310 4.470 0.001 0.000 0.226 133 S C 2.060 176.440 174.600 -0.367 0.000 1.026 133 S CA 1.623 59.621 58.200 -0.337 0.000 0.972 133 S CB -0.345 62.764 63.200 -0.150 0.000 0.814 133 S HN 0.658 nan 8.310 nan 0.000 0.477 134 T N 2.361 116.780 114.554 -0.225 0.000 2.720 134 T HA -0.075 4.276 4.350 0.001 0.000 0.268 134 T C 1.926 176.509 174.700 -0.194 0.000 1.037 134 T CA 1.300 63.295 62.100 -0.175 0.000 1.144 134 T CB -0.431 68.371 68.868 -0.111 0.000 0.864 134 T HN 0.201 nan 8.240 nan 0.000 0.444 135 V N 1.358 121.152 119.914 -0.201 0.000 2.358 135 V HA -0.019 4.102 4.120 0.001 0.000 0.246 135 V C 2.345 178.303 176.094 -0.227 0.000 1.047 135 V CA 1.240 63.434 62.300 -0.177 0.000 1.035 135 V CB -0.558 31.179 31.823 -0.144 0.000 0.658 135 V HN 0.460 nan 8.190 nan 0.000 0.452 136 L N 0.716 121.738 121.223 -0.334 0.000 2.551 136 L HA -0.038 4.302 4.340 0.001 0.000 0.228 136 L C 2.033 178.594 176.870 -0.514 0.000 1.153 136 L CA 1.592 56.188 54.840 -0.407 0.000 0.851 136 L CB -0.668 41.071 42.059 -0.533 0.000 0.959 136 L HN 0.589 nan 8.230 nan 0.000 0.451 137 T N -5.961 108.307 114.554 -0.476 0.000 3.044 137 T HA 0.021 4.371 4.350 0.001 0.000 0.260 137 T C 1.700 176.278 174.700 -0.203 0.000 1.019 137 T CA 0.419 62.319 62.100 -0.334 0.000 0.921 137 T CB 0.247 69.015 68.868 -0.166 0.000 1.053 137 T HN 0.257 nan 8.240 nan 0.000 0.533 138 S N 1.178 116.761 115.700 -0.194 0.000 2.481 138 S HA 0.041 4.511 4.470 0.001 0.000 0.231 138 S C 1.891 176.431 174.600 -0.099 0.000 0.996 138 S CA 0.392 58.525 58.200 -0.110 0.000 0.942 138 S CB -0.288 62.850 63.200 -0.103 0.000 0.768 138 S HN 0.336 nan 8.310 nan 0.000 0.520 139 K N 0.518 120.817 120.400 -0.168 0.000 2.147 139 K HA -0.003 4.318 4.320 0.001 0.000 0.205 139 K C 1.471 178.012 176.600 -0.098 0.000 1.049 139 K CA 1.260 57.455 56.287 -0.155 0.000 0.936 139 K CB -0.543 31.838 32.500 -0.199 0.000 0.722 139 K HN 0.438 nan 8.250 nan 0.000 0.446 140 Y N 0.224 120.502 120.300 -0.038 0.000 2.256 140 Y HA -0.091 4.460 4.550 0.001 0.000 0.288 140 Y C 1.200 177.078 175.900 -0.036 0.000 1.155 140 Y CA 0.931 59.012 58.100 -0.031 0.000 1.203 140 Y CB -0.157 38.292 38.460 -0.018 0.000 0.980 140 Y HN -0.044 nan 8.280 nan 0.000 0.530 141 R N 0.000 120.560 120.500 0.099 0.000 2.786 141 R HA 0.000 4.341 4.340 0.001 0.000 0.208 141 R CA 0.000 56.128 56.100 0.047 0.000 0.921 141 R CB 0.000 30.317 30.300 0.029 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535