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 2v2q_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIKVLSPAK INLGLWVLGR LPSGYHEILT LYQEIPFYDE IYIREGVLRV DATA SEQUENCE ETNIGIPQEE NLVYKGLREF ERITGIEINY SIFIQKNIPP GAGLGGGSSN DATA SEQUENCE LAVVLKKVNE LLGSPLSEEE LRELVGSISA DAPFFLLGKS AIGRGKGEVL DATA SEQUENCE EPVETEISGK ITLVIPQVSS STGRVYSSLR EEHFVTPEYA EEKIQRIISG DATA SEQUENCE EVEEIENVLG DIARELYPEI NEVYRFVEYL GFKPFVSGSG STVYFFGGAS DATA SEQUENCE EELKKAAKMR GWKVVELEL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.369 175.328 0.069 0.000 0.993 0 H CA 0.000 56.078 56.048 0.050 0.000 1.023 0 H CB 0.000 29.795 29.762 0.055 0.000 1.292 1 M N 2.594 122.275 119.600 0.135 0.000 2.239 1 M HA 0.313 4.797 4.480 0.007 0.000 0.348 1 M C -0.261 176.117 176.300 0.130 0.000 1.239 1 M CA -0.024 55.359 55.300 0.139 0.000 1.114 1 M CB 0.236 32.907 32.600 0.118 0.000 1.641 1 M HN 0.495 nan 8.290 nan 0.000 0.453 2 I N 1.402 122.040 120.570 0.113 0.000 2.846 2 I HA 0.626 4.800 4.170 0.007 0.000 0.307 2 I C -1.164 174.952 176.117 -0.001 0.000 1.053 2 I CA -1.051 60.281 61.300 0.052 0.000 1.050 2 I CB 1.981 39.983 38.000 0.003 0.000 1.239 2 I HN 0.615 nan 8.210 nan 0.000 0.439 3 K N 3.523 123.861 120.400 -0.103 0.000 2.244 3 K HA 0.719 5.043 4.320 0.007 0.000 0.260 3 K C -1.903 174.541 176.600 -0.261 0.000 0.951 3 K CA -0.727 55.352 56.287 -0.346 0.000 0.826 3 K CB 2.274 34.485 32.500 -0.482 0.000 1.108 3 K HN 0.640 nan 8.250 nan 0.000 0.433 4 V N 6.435 126.179 119.914 -0.284 0.000 2.588 4 V HA 0.406 4.530 4.120 0.007 0.000 0.304 4 V C -0.881 175.087 176.094 -0.211 0.000 1.042 4 V CA -0.953 61.223 62.300 -0.206 0.000 0.877 4 V CB 1.541 33.271 31.823 -0.155 0.000 0.996 4 V HN 0.779 nan 8.190 nan 0.000 0.425 5 L N 4.983 126.091 121.223 -0.193 0.000 2.349 5 L HA 0.478 4.822 4.340 0.007 0.000 0.275 5 L C 0.409 177.256 176.870 -0.039 0.000 1.115 5 L CA 0.167 54.908 54.840 -0.165 0.000 0.820 5 L CB 1.591 43.428 42.059 -0.370 0.000 1.135 5 L HN 0.657 nan 8.230 nan 0.000 0.445 6 S N 4.941 120.651 115.700 0.017 0.000 2.601 6 S HA 0.464 4.938 4.470 0.007 0.000 0.312 6 S C -2.360 172.250 174.600 0.016 0.000 1.107 6 S CA -1.518 56.664 58.200 -0.031 0.000 1.129 6 S CB 0.890 64.008 63.200 -0.135 0.000 0.982 6 S HN 0.313 nan 8.310 nan 0.000 0.469 7 P HA 0.373 nan 4.420 nan 0.000 0.276 7 P C -0.628 176.647 177.300 -0.042 0.000 1.244 7 P CA -0.441 62.652 63.100 -0.012 0.000 0.801 7 P CB 0.853 32.634 31.700 0.135 0.000 1.006 8 A N 2.109 124.902 122.820 -0.046 0.000 2.252 8 A HA 0.632 4.956 4.320 0.007 0.000 0.305 8 A C 0.117 177.924 177.584 0.372 0.000 1.097 8 A CA -0.161 51.951 52.037 0.125 0.000 0.849 8 A CB 0.181 19.239 19.000 0.096 0.000 1.142 8 A HN 0.610 nan 8.150 nan 0.000 0.499 9 K N -0.660 119.977 120.400 0.394 0.000 2.400 9 K HA 0.774 5.099 4.320 0.007 0.000 0.246 9 K C -0.802 175.842 176.600 0.073 0.000 0.995 9 K CA -0.444 55.971 56.287 0.214 0.000 0.840 9 K CB 1.134 33.680 32.500 0.077 0.000 1.293 9 K HN 0.809 nan 8.250 nan 0.000 0.445 10 I N -1.705 118.830 120.570 -0.059 0.000 2.740 10 I HA 0.537 4.711 4.170 0.007 0.000 0.303 10 I C -1.339 174.691 176.117 -0.144 0.000 1.044 10 I CA -1.279 59.931 61.300 -0.150 0.000 1.064 10 I CB 2.241 39.965 38.000 -0.460 0.000 1.249 10 I HN 0.513 nan 8.210 nan 0.000 0.433 11 N N 4.484 123.124 118.700 -0.100 0.000 2.422 11 N HA 0.408 5.153 4.740 0.007 0.000 0.264 11 N C -0.687 174.786 175.510 -0.061 0.000 1.063 11 N CA -0.424 52.542 53.050 -0.140 0.000 0.959 11 N CB 1.321 39.718 38.487 -0.150 0.000 1.087 11 N HN 0.530 nan 8.380 nan 0.000 0.483 12 L N 2.663 123.833 121.223 -0.089 0.000 2.583 12 L HA 0.402 4.746 4.340 0.007 0.000 0.239 12 L C 0.755 177.600 176.870 -0.041 0.000 1.347 12 L CA -0.440 54.392 54.840 -0.013 0.000 1.246 12 L CB -1.097 40.955 42.059 -0.012 0.000 1.496 12 L HN 0.768 nan 8.230 nan 0.000 0.413 13 G N 1.348 110.069 108.800 -0.132 0.000 2.784 13 G HA2 -0.057 3.907 3.960 0.007 0.000 0.686 13 G HA3 -0.057 3.907 3.960 0.007 0.000 0.686 13 G C -1.566 172.979 174.900 -0.591 0.000 1.156 13 G CA -0.876 43.969 45.100 -0.425 0.000 0.757 13 G HN 0.293 nan 8.290 nan 0.000 0.642 14 L N 1.345 121.946 121.223 -1.037 0.000 2.513 14 L HA 0.851 5.195 4.340 0.007 0.000 0.261 14 L C -1.088 175.296 176.870 -0.810 0.000 0.945 14 L CA -1.024 53.436 54.840 -0.634 0.000 0.848 14 L CB 1.588 43.451 42.059 -0.326 0.000 1.334 14 L HN 0.749 nan 8.230 nan 0.000 0.407 15 W N 4.418 125.741 121.300 0.038 0.000 2.915 15 W HA 0.594 5.260 4.660 0.011 0.000 0.337 15 W C -1.219 175.370 176.519 0.116 0.000 1.102 15 W CA -0.794 56.610 57.345 0.098 0.000 1.224 15 W CB 2.156 31.689 29.460 0.121 0.000 1.416 15 W HN 0.104 nan 8.180 nan 0.000 0.503 16 V N 4.438 124.559 119.914 0.346 0.000 2.370 16 V HA 0.188 4.312 4.120 0.007 0.000 0.283 16 V C 0.814 177.071 176.094 0.272 0.000 1.023 16 V CA -0.287 62.193 62.300 0.299 0.000 0.857 16 V CB 1.464 33.481 31.823 0.323 0.000 0.985 16 V HN 0.537 nan 8.190 nan 0.000 0.443 17 L N 3.487 124.794 121.223 0.140 0.000 2.249 17 L HA 0.474 4.818 4.340 0.007 0.000 0.207 17 L C 1.177 177.949 176.870 -0.165 0.000 1.090 17 L CA 1.135 56.013 54.840 0.063 0.000 0.802 17 L CB -0.090 42.006 42.059 0.062 0.000 0.947 17 L HN 0.868 nan 8.230 nan 0.000 0.453 18 G N -0.505 108.074 108.800 -0.368 0.000 2.323 18 G HA2 0.237 4.201 3.960 0.007 0.000 0.291 18 G HA3 0.237 4.201 3.960 0.007 0.000 0.291 18 G C -1.432 173.209 174.900 -0.432 0.000 1.278 18 G CA -0.981 43.651 45.100 -0.780 0.000 0.860 18 G HN -0.083 nan 8.290 nan 0.000 0.504 19 R N -0.677 119.597 120.500 -0.377 0.000 2.500 19 R HA 0.706 5.050 4.340 0.007 0.000 0.277 19 R C -0.369 175.806 176.300 -0.207 0.000 1.026 19 R CA -0.483 55.429 56.100 -0.313 0.000 1.058 19 R CB 1.185 31.375 30.300 -0.183 0.000 1.078 19 R HN 0.356 nan 8.270 nan 0.000 0.509 20 L N 2.468 123.564 121.223 -0.212 0.000 2.330 20 L HA 0.372 4.716 4.340 0.007 0.000 0.271 20 L C -1.551 175.269 176.870 -0.083 0.000 1.013 20 L CA -2.176 52.600 54.840 -0.107 0.000 0.816 20 L CB 1.784 43.802 42.059 -0.067 0.000 1.287 20 L HN 0.368 nan 8.230 nan 0.000 0.435 21 P HA -0.170 nan 4.420 nan 0.000 0.216 21 P C 1.376 178.667 177.300 -0.014 0.000 1.153 21 P CA 1.215 64.297 63.100 -0.029 0.000 0.858 21 P CB 0.094 31.781 31.700 -0.022 0.000 0.789 22 S N -1.972 113.721 115.700 -0.011 0.000 2.571 22 S HA 0.039 4.513 4.470 0.007 0.000 0.245 22 S C 1.795 176.464 174.600 0.115 0.000 0.976 22 S CA 1.020 59.232 58.200 0.020 0.000 0.954 22 S CB -1.409 61.764 63.200 -0.045 0.000 0.756 22 S HN 0.370 nan 8.310 nan 0.000 0.535 23 G N -0.390 108.443 108.800 0.054 0.000 2.317 23 G HA2 -0.289 3.676 3.960 0.007 0.000 0.227 23 G HA3 -0.289 3.676 3.960 0.007 0.000 0.227 23 G C 0.137 174.998 174.900 -0.065 0.000 1.042 23 G CA 0.120 45.234 45.100 0.023 0.000 0.623 23 G HN 0.497 nan 8.290 nan 0.000 0.509 24 Y N 0.917 121.107 120.300 -0.184 0.000 2.183 24 Y HA 0.587 5.140 4.550 0.005 0.000 0.380 24 Y C 1.270 176.932 175.900 -0.396 0.000 1.308 24 Y CA 0.505 58.483 58.100 -0.203 0.000 1.813 24 Y CB 0.253 38.636 38.460 -0.128 0.000 1.584 24 Y HN 0.382 nan 8.280 nan 0.000 0.665 25 H N -1.298 117.763 119.070 -0.015 0.000 2.806 25 H HA 0.276 4.836 4.556 0.006 0.000 0.367 25 H C -1.043 174.294 175.328 0.015 0.000 1.136 25 H CA -0.968 55.064 56.048 -0.027 0.000 1.178 25 H CB 1.383 31.151 29.762 0.009 0.000 1.718 25 H HN 0.444 nan 8.280 nan 0.000 0.540 26 E N 2.960 123.222 120.200 0.104 0.000 2.313 26 E HA 0.371 4.725 4.350 0.007 0.000 0.276 26 E C -0.606 176.078 176.600 0.140 0.000 1.031 26 E CA -0.438 56.017 56.400 0.091 0.000 0.857 26 E CB 0.804 30.526 29.700 0.037 0.000 1.040 26 E HN 0.543 nan 8.360 nan 0.000 0.408 27 I N 0.637 121.298 120.570 0.152 0.000 3.074 27 I HA 0.528 4.702 4.170 0.007 0.000 0.310 27 I C -1.542 174.670 176.117 0.159 0.000 1.153 27 I CA -1.140 60.272 61.300 0.186 0.000 0.993 27 I CB 1.722 39.851 38.000 0.214 0.000 1.237 27 I HN 0.333 nan 8.210 nan 0.000 0.443 28 L N 2.549 123.898 121.223 0.210 0.000 2.362 28 L HA 0.742 5.087 4.340 0.007 0.000 0.275 28 L C -0.397 176.616 176.870 0.239 0.000 0.998 28 L CA -0.334 54.622 54.840 0.194 0.000 0.820 28 L CB 2.144 44.307 42.059 0.174 0.000 1.270 28 L HN 0.821 nan 8.230 nan 0.000 0.415 29 T N 2.575 117.166 114.554 0.062 0.000 2.889 29 T HA 0.527 4.882 4.350 0.007 0.000 0.315 29 T C -1.866 172.721 174.700 -0.187 0.000 1.291 29 T CA -0.433 61.614 62.100 -0.089 0.000 1.028 29 T CB 1.625 70.272 68.868 -0.368 0.000 1.235 29 T HN 0.342 nan 8.240 nan 0.000 0.491 30 L N 4.825 125.950 121.223 -0.164 0.000 2.277 30 L HA 0.598 4.942 4.340 0.007 0.000 0.284 30 L C -1.400 175.290 176.870 -0.300 0.000 1.028 30 L CA -0.440 54.303 54.840 -0.162 0.000 0.835 30 L CB 0.030 42.075 42.059 -0.023 0.000 1.215 30 L HN 0.638 nan 8.230 nan 0.000 0.425 31 Y N 3.364 123.490 120.300 -0.289 0.000 2.359 31 Y HA 0.504 5.058 4.550 0.007 0.000 0.330 31 Y C 0.339 175.979 175.900 -0.433 0.000 1.143 31 Y CA 0.045 57.774 58.100 -0.617 0.000 1.318 31 Y CB 0.878 38.451 38.460 -1.478 0.000 1.234 31 Y HN 0.562 nan 8.280 nan 0.000 0.522 32 Q N 2.941 122.634 119.800 -0.179 0.000 2.309 32 Q HA 0.216 4.560 4.340 0.007 0.000 0.270 32 Q C -0.958 175.083 176.000 0.068 0.000 1.023 32 Q CA -0.645 55.149 55.803 -0.015 0.000 0.758 32 Q CB 1.247 29.962 28.738 -0.039 0.000 1.247 32 Q HN 0.691 nan 8.270 nan 0.000 0.455 33 E N 4.329 124.694 120.200 0.276 0.000 2.384 33 E HA 0.254 4.608 4.350 0.007 0.000 0.266 33 E C -0.569 176.100 176.600 0.116 0.000 1.012 33 E CA -0.138 56.424 56.400 0.270 0.000 0.901 33 E CB 0.453 30.306 29.700 0.254 0.000 0.967 33 E HN 0.696 nan 8.360 nan 0.000 0.435 34 I N 1.526 122.139 120.570 0.072 0.000 2.646 34 I HA 0.468 4.643 4.170 0.007 0.000 0.299 34 I C -2.345 173.705 176.117 -0.113 0.000 1.036 34 I CA -2.933 58.361 61.300 -0.009 0.000 1.074 34 I CB 2.238 40.220 38.000 -0.031 0.000 1.258 34 I HN 0.292 nan 8.210 nan 0.000 0.430 35 P HA 0.142 nan 4.420 nan 0.000 0.226 35 P C -1.053 176.031 177.300 -0.360 0.000 1.783 35 P CA 0.417 63.382 63.100 -0.225 0.000 0.980 35 P CB -0.684 31.054 31.700 0.063 0.000 1.967 36 F N 3.012 122.429 119.950 -0.888 0.000 2.617 36 F HA 0.456 4.987 4.527 0.007 0.000 0.325 36 F C -1.779 173.676 175.800 -0.576 0.000 1.179 36 F CA -1.808 55.887 58.000 -0.508 0.000 0.965 36 F CB 1.153 40.008 39.000 -0.242 0.000 1.232 36 F HN -0.076 nan 8.300 nan 0.000 0.461 37 Y N 3.064 123.218 120.300 -0.243 0.000 2.462 37 Y HA 0.453 5.007 4.550 0.007 0.000 0.346 37 Y C -0.258 175.451 175.900 -0.318 0.000 0.976 37 Y CA -1.215 56.735 58.100 -0.251 0.000 1.044 37 Y CB 1.346 39.744 38.460 -0.103 0.000 1.230 37 Y HN 0.380 nan 8.280 nan 0.000 0.455 38 D N 2.249 122.572 120.400 -0.128 0.000 2.304 38 D HA 0.127 4.771 4.640 0.007 0.000 0.247 38 D C -0.314 175.960 176.300 -0.043 0.000 1.089 38 D CA -0.326 53.614 54.000 -0.100 0.000 0.910 38 D CB 1.041 41.759 40.800 -0.136 0.000 1.199 38 D HN 0.553 nan 8.370 nan 0.000 0.426 39 E N 1.773 121.957 120.200 -0.027 0.000 2.151 39 E HA 0.389 4.743 4.350 0.007 0.000 0.275 39 E C -0.469 176.062 176.600 -0.115 0.000 0.936 39 E CA -0.572 55.765 56.400 -0.106 0.000 0.777 39 E CB 1.398 31.036 29.700 -0.103 0.000 1.108 39 E HN 0.340 nan 8.360 nan 0.000 0.401 40 I N 3.250 123.679 120.570 -0.236 0.000 2.362 40 I HA 0.250 4.425 4.170 0.007 0.000 0.289 40 I C -0.888 175.077 176.117 -0.255 0.000 0.994 40 I CA -1.112 60.108 61.300 -0.133 0.000 1.158 40 I CB 0.737 38.675 38.000 -0.102 0.000 1.315 40 I HN 0.424 nan 8.210 nan 0.000 0.451 41 Y N 6.627 126.974 120.300 0.079 0.000 2.353 41 Y HA 0.524 5.078 4.550 0.008 0.000 0.340 41 Y C 0.127 176.070 175.900 0.071 0.000 0.972 41 Y CA -0.438 57.703 58.100 0.068 0.000 1.157 41 Y CB 1.143 39.649 38.460 0.077 0.000 1.157 41 Y HN 0.366 nan 8.280 nan 0.000 0.495 42 I N 4.769 125.422 120.570 0.139 0.000 2.404 42 I HA 0.526 4.700 4.170 0.007 0.000 0.293 42 I C -0.262 175.956 176.117 0.168 0.000 0.992 42 I CA -0.739 60.623 61.300 0.104 0.000 1.149 42 I CB 1.621 39.594 38.000 -0.045 0.000 1.315 42 I HN 0.501 nan 8.210 nan 0.000 0.446 43 R N 4.514 125.152 120.500 0.230 0.000 2.725 43 R HA 0.396 4.740 4.340 0.007 0.000 0.277 43 R C -1.069 175.396 176.300 0.275 0.000 0.987 43 R CA -0.800 55.435 56.100 0.225 0.000 0.901 43 R CB 2.239 32.627 30.300 0.146 0.000 1.207 43 R HN 0.611 nan 8.270 nan 0.000 0.463 44 E N 0.671 120.982 120.200 0.185 0.000 2.376 44 E HA 0.402 4.756 4.350 0.007 0.000 0.266 44 E C 0.149 176.730 176.600 -0.032 0.000 1.009 44 E CA 0.366 56.749 56.400 -0.028 0.000 0.902 44 E CB 1.139 30.823 29.700 -0.027 0.000 0.972 44 E HN 0.797 nan 8.360 nan 0.000 0.439 45 G N 0.695 109.435 108.800 -0.100 0.000 2.343 45 G HA2 0.038 4.002 3.960 0.007 0.000 0.289 45 G HA3 0.038 4.002 3.960 0.007 0.000 0.289 45 G C -0.990 173.889 174.900 -0.036 0.000 1.295 45 G CA -1.040 44.034 45.100 -0.043 0.000 0.869 45 G HN 0.377 nan 8.290 nan 0.000 0.522 46 V N 0.998 120.911 119.914 -0.003 0.000 2.617 46 V HA 0.187 4.312 4.120 0.007 0.000 0.304 46 V C 1.235 177.359 176.094 0.050 0.000 1.040 46 V CA -0.017 62.293 62.300 0.016 0.000 1.149 46 V CB 1.049 32.886 31.823 0.023 0.000 0.914 46 V HN 0.853 nan 8.190 nan 0.000 0.487 47 L N 7.066 128.330 121.223 0.069 0.000 2.737 47 L HA 0.092 4.436 4.340 0.007 0.000 0.275 47 L C 0.315 177.282 176.870 0.162 0.000 1.179 47 L CA 1.287 56.204 54.840 0.128 0.000 0.970 47 L CB -0.546 41.598 42.059 0.142 0.000 1.268 47 L HN 0.738 nan 8.230 nan 0.000 0.485 48 R N 3.285 123.875 120.500 0.150 0.000 2.584 48 R HA 0.709 5.053 4.340 0.007 0.000 0.276 48 R C -1.933 174.429 176.300 0.102 0.000 1.046 48 R CA -0.754 55.404 56.100 0.096 0.000 0.906 48 R CB 1.913 32.257 30.300 0.073 0.000 1.215 48 R HN 0.394 nan 8.270 nan 0.000 0.449 49 V N 3.608 123.540 119.914 0.030 0.000 2.447 49 V HA 0.439 4.564 4.120 0.007 0.000 0.292 49 V C -0.535 175.509 176.094 -0.084 0.000 1.021 49 V CA -0.731 61.575 62.300 0.010 0.000 0.850 49 V CB 1.565 33.431 31.823 0.070 0.000 1.005 49 V HN 0.675 nan 8.190 nan 0.000 0.426 50 E N 2.194 122.320 120.200 -0.124 0.000 2.312 50 E HA 0.750 5.105 4.350 0.007 0.000 0.267 50 E C -0.515 175.705 176.600 -0.633 0.000 0.894 50 E CA -0.249 55.994 56.400 -0.262 0.000 0.773 50 E CB 2.944 32.591 29.700 -0.089 0.000 1.241 50 E HN 0.826 nan 8.360 nan 0.000 0.432 51 T N -1.272 112.917 114.554 -0.608 0.000 2.907 51 T HA 0.307 4.661 4.350 0.007 0.000 0.290 51 T C 0.649 175.037 174.700 -0.520 0.000 1.066 51 T CA -0.812 60.882 62.100 -0.677 0.000 1.012 51 T CB 0.915 69.598 68.868 -0.308 0.000 1.184 51 T HN 0.419 nan 8.240 nan 0.000 0.522 52 N N 0.567 119.107 118.700 -0.267 0.000 2.383 52 N HA 0.062 4.806 4.740 0.007 0.000 0.192 52 N C 1.050 176.572 175.510 0.020 0.000 1.141 52 N CA 0.120 53.206 53.050 0.060 0.000 0.851 52 N CB -0.433 38.174 38.487 0.201 0.000 0.976 52 N HN 0.885 nan 8.380 nan 0.000 0.465 53 I N -6.071 114.474 120.570 -0.040 0.000 4.160 53 I HA 0.515 4.689 4.170 0.007 0.000 0.325 53 I C 0.701 176.800 176.117 -0.030 0.000 1.455 53 I CA -0.409 60.878 61.300 -0.021 0.000 1.142 53 I CB 0.426 38.413 38.000 -0.021 0.000 1.262 53 I HN -0.067 nan 8.210 nan 0.000 0.483 54 G N 2.666 111.439 108.800 -0.044 0.000 2.182 54 G HA2 -0.244 3.720 3.960 0.007 0.000 0.248 54 G HA3 -0.244 3.720 3.960 0.007 0.000 0.248 54 G C -0.052 174.822 174.900 -0.044 0.000 1.042 54 G CA 0.096 45.174 45.100 -0.037 0.000 0.775 54 G HN 0.494 nan 8.290 nan 0.000 0.501 55 I N 1.523 122.055 120.570 -0.063 0.000 2.452 55 I HA 0.236 4.410 4.170 0.007 0.000 0.287 55 I C -1.471 174.605 176.117 -0.067 0.000 1.079 55 I CA -1.904 59.362 61.300 -0.058 0.000 1.387 55 I CB 0.779 38.741 38.000 -0.063 0.000 1.404 55 I HN -0.069 nan 8.210 nan 0.000 0.522 56 P HA -0.001 nan 4.420 nan 0.000 0.268 56 P C 0.365 177.607 177.300 -0.097 0.000 1.204 56 P CA -0.205 62.854 63.100 -0.068 0.000 0.768 56 P CB 0.659 32.333 31.700 -0.044 0.000 0.842 57 Q N 2.128 121.829 119.800 -0.165 0.000 2.077 57 Q HA -0.275 4.070 4.340 0.007 0.000 0.206 57 Q C 1.403 177.238 176.000 -0.276 0.000 0.989 57 Q CA 1.608 57.230 55.803 -0.301 0.000 0.853 57 Q CB -0.070 28.371 28.738 -0.496 0.000 0.907 57 Q HN 0.385 nan 8.270 nan 0.000 0.418 58 E N 0.369 120.462 120.200 -0.178 0.000 2.209 58 E HA -0.189 4.166 4.350 0.007 0.000 0.196 58 E C 1.467 178.123 176.600 0.093 0.000 0.993 58 E CA 1.186 57.601 56.400 0.025 0.000 0.819 58 E CB 0.020 29.736 29.700 0.027 0.000 0.745 58 E HN 0.561 nan 8.360 nan 0.000 0.477 59 E N 0.355 120.575 120.200 0.034 0.000 2.447 59 E HA 0.006 4.360 4.350 0.007 0.000 0.195 59 E C 0.667 177.296 176.600 0.048 0.000 1.028 59 E CA -0.295 56.130 56.400 0.042 0.000 0.876 59 E CB 0.164 29.874 29.700 0.017 0.000 0.885 59 E HN 0.029 nan 8.360 nan 0.000 0.500 60 N N 1.668 120.399 118.700 0.052 0.000 2.442 60 N HA 0.013 4.758 4.740 0.007 0.000 0.265 60 N C 1.009 176.572 175.510 0.089 0.000 1.138 60 N CA 0.038 53.117 53.050 0.048 0.000 0.956 60 N CB 0.931 39.431 38.487 0.023 0.000 1.067 60 N HN 0.119 nan 8.380 nan 0.000 0.474 61 L N 3.408 124.661 121.223 0.051 0.000 2.129 61 L HA -0.205 4.139 4.340 0.007 0.000 0.212 61 L C 2.105 179.004 176.870 0.048 0.000 1.087 61 L CA 0.927 55.796 54.840 0.049 0.000 0.757 61 L CB -0.250 41.826 42.059 0.030 0.000 0.896 61 L HN 0.417 nan 8.230 nan 0.000 0.434 62 V N -1.108 118.831 119.914 0.042 0.000 2.358 62 V HA -0.322 3.802 4.120 0.007 0.000 0.246 62 V C 2.209 178.350 176.094 0.079 0.000 1.047 62 V CA 1.810 64.132 62.300 0.037 0.000 1.035 62 V CB -0.679 31.152 31.823 0.014 0.000 0.658 62 V HN 0.377 nan 8.190 nan 0.000 0.452 63 Y N 1.176 121.471 120.300 -0.008 0.000 2.200 63 Y HA -0.194 4.360 4.550 0.007 0.000 0.290 63 Y C 2.485 178.397 175.900 0.020 0.000 1.137 63 Y CA 1.683 59.786 58.100 0.005 0.000 1.163 63 Y CB -0.209 38.251 38.460 0.001 0.000 0.988 63 Y HN 0.163 nan 8.280 nan 0.000 0.518 64 K N -0.670 119.757 120.400 0.045 0.000 2.063 64 K HA -0.152 4.172 4.320 0.007 0.000 0.208 64 K C 2.337 178.909 176.600 -0.046 0.000 1.048 64 K CA 1.294 57.568 56.287 -0.021 0.000 0.928 64 K CB -0.694 31.834 32.500 0.047 0.000 0.713 64 K HN 0.476 nan 8.250 nan 0.000 0.442 65 G N 1.132 109.928 108.800 -0.007 0.000 2.408 65 G HA2 -0.192 3.772 3.960 0.007 0.000 0.217 65 G HA3 -0.192 3.772 3.960 0.007 0.000 0.217 65 G C 1.462 176.384 174.900 0.038 0.000 1.150 65 G CA 0.433 45.546 45.100 0.023 0.000 0.776 65 G HN 0.088 nan 8.290 nan 0.000 0.542 66 L N -0.280 120.925 121.223 -0.029 0.000 2.156 66 L HA 0.059 4.403 4.340 0.007 0.000 0.208 66 L C 3.111 179.951 176.870 -0.050 0.000 1.095 66 L CA 0.357 55.173 54.840 -0.040 0.000 0.770 66 L CB -0.227 41.782 42.059 -0.084 0.000 0.914 66 L HN 0.030 nan 8.230 nan 0.000 0.439 67 R N 0.144 120.529 120.500 -0.192 0.000 2.075 67 R HA -0.167 4.177 4.340 0.007 0.000 0.232 67 R C 2.109 178.381 176.300 -0.046 0.000 1.126 67 R CA 1.156 57.146 56.100 -0.184 0.000 0.963 67 R CB -0.405 29.702 30.300 -0.320 0.000 0.858 67 R HN 0.256 nan 8.270 nan 0.000 0.435 68 E N 0.111 120.300 120.200 -0.019 0.000 2.150 68 E HA -0.110 4.244 4.350 0.007 0.000 0.193 68 E C 1.693 178.320 176.600 0.046 0.000 0.985 68 E CA 0.748 57.152 56.400 0.008 0.000 0.814 68 E CB -0.323 29.379 29.700 0.003 0.000 0.752 68 E HN 0.236 nan 8.360 nan 0.000 0.466 69 F N 1.320 121.240 119.950 -0.050 0.000 2.046 69 F HA -0.224 4.307 4.527 0.007 0.000 0.297 69 F C 2.111 177.895 175.800 -0.027 0.000 1.123 69 F CA 2.085 60.066 58.000 -0.032 0.000 1.199 69 F CB -0.088 38.897 39.000 -0.027 0.000 0.972 69 F HN 0.054 nan 8.300 nan 0.000 0.474 70 E N -0.184 120.195 120.200 0.299 0.000 2.086 70 E HA -0.324 4.031 4.350 0.007 0.000 0.200 70 E C 2.381 179.017 176.600 0.059 0.000 1.012 70 E CA 1.597 58.096 56.400 0.165 0.000 0.812 70 E CB -0.318 29.433 29.700 0.085 0.000 0.743 70 E HN 0.363 nan 8.360 nan 0.000 0.453 71 R N 0.552 121.066 120.500 0.023 0.000 2.070 71 R HA -0.142 4.203 4.340 0.007 0.000 0.233 71 R C 2.386 178.667 176.300 -0.031 0.000 1.137 71 R CA 1.374 57.470 56.100 -0.007 0.000 0.945 71 R CB -0.235 30.057 30.300 -0.014 0.000 0.845 71 R HN 0.176 nan 8.270 nan 0.000 0.430 72 I N -0.751 119.781 120.570 -0.063 0.000 2.252 72 I HA -0.216 3.959 4.170 0.007 0.000 0.245 72 I C 2.241 178.286 176.117 -0.119 0.000 1.102 72 I CA 1.388 62.628 61.300 -0.101 0.000 1.385 72 I CB -0.127 37.785 38.000 -0.146 0.000 1.064 72 I HN 0.232 nan 8.210 nan 0.000 0.414 73 T N -1.235 113.231 114.554 -0.147 0.000 3.037 73 T HA 0.219 4.574 4.350 0.007 0.000 0.251 73 T C 1.341 176.015 174.700 -0.045 0.000 1.079 73 T CA 0.869 62.882 62.100 -0.146 0.000 1.067 73 T CB 0.194 68.881 68.868 -0.301 0.000 0.948 73 T HN 0.624 nan 8.240 nan 0.000 0.496 74 G N 1.358 110.151 108.800 -0.011 0.000 2.417 74 G HA2 -0.229 3.736 3.960 0.007 0.000 0.233 74 G HA3 -0.229 3.736 3.960 0.007 0.000 0.233 74 G C 0.233 175.159 174.900 0.043 0.000 1.103 74 G CA 0.131 45.238 45.100 0.012 0.000 0.647 74 G HN 0.591 nan 8.290 nan 0.000 0.512 75 I N 1.957 122.572 120.570 0.076 0.000 2.752 75 I HA 0.225 4.400 4.170 0.007 0.000 0.287 75 I C 0.817 177.003 176.117 0.116 0.000 1.188 75 I CA 0.212 61.577 61.300 0.108 0.000 1.427 75 I CB 0.777 38.880 38.000 0.172 0.000 1.365 75 I HN 0.228 nan 8.210 nan 0.000 0.585 76 E N 6.449 126.692 120.200 0.072 0.000 2.146 76 E HA 0.247 4.601 4.350 0.007 0.000 0.282 76 E C -0.887 175.734 176.600 0.036 0.000 0.989 76 E CA -0.845 55.585 56.400 0.050 0.000 0.799 76 E CB 0.886 30.600 29.700 0.024 0.000 1.088 76 E HN 0.335 nan 8.360 nan 0.000 0.397 77 I N 4.313 124.904 120.570 0.035 0.000 2.337 77 I HA 0.106 4.280 4.170 0.007 0.000 0.291 77 I C -0.156 175.950 176.117 -0.017 0.000 1.046 77 I CA -0.355 60.956 61.300 0.020 0.000 1.324 77 I CB 0.281 38.285 38.000 0.007 0.000 1.409 77 I HN 0.405 nan 8.210 nan 0.000 0.494 78 N N 6.645 125.260 118.700 -0.141 0.000 3.114 78 N HA 0.311 5.055 4.740 0.007 0.000 0.289 78 N C -1.417 173.810 175.510 -0.470 0.000 1.519 78 N CA -0.210 52.695 53.050 -0.242 0.000 1.026 78 N CB 0.208 38.544 38.487 -0.251 0.000 1.306 78 N HN 0.315 nan 8.380 nan 0.000 0.495 79 Y N -0.865 119.432 120.300 -0.004 0.000 2.406 79 Y HA 0.399 4.953 4.550 0.007 0.000 0.340 79 Y C 0.126 176.045 175.900 0.032 0.000 0.975 79 Y CA -1.071 57.032 58.100 0.005 0.000 1.056 79 Y CB 1.884 40.328 38.460 -0.026 0.000 1.210 79 Y HN 0.001 nan 8.280 nan 0.000 0.448 80 S N 4.735 120.557 115.700 0.203 0.000 2.422 80 S HA 0.605 5.080 4.470 0.007 0.000 0.298 80 S C -0.919 173.788 174.600 0.178 0.000 1.118 80 S CA -0.593 57.702 58.200 0.158 0.000 1.083 80 S CB -0.272 63.000 63.200 0.119 0.000 0.971 80 S HN 0.443 nan 8.310 nan 0.000 0.478 81 I N 5.595 126.259 120.570 0.156 0.000 2.339 81 I HA 0.434 4.608 4.170 0.007 0.000 0.290 81 I C -0.584 175.638 176.117 0.176 0.000 0.994 81 I CA -0.724 60.661 61.300 0.142 0.000 1.191 81 I CB 0.834 38.880 38.000 0.076 0.000 1.343 81 I HN 0.645 nan 8.210 nan 0.000 0.458 82 F N 7.219 127.221 119.950 0.087 0.000 2.493 82 F HA 0.602 5.134 4.527 0.008 0.000 0.329 82 F C -0.433 175.432 175.800 0.107 0.000 1.126 82 F CA -0.598 57.453 58.000 0.085 0.000 0.937 82 F CB 1.301 40.350 39.000 0.082 0.000 1.146 82 F HN 0.254 nan 8.300 nan 0.000 0.442 83 I N 5.718 126.152 120.570 -0.226 0.000 2.355 83 I HA 0.272 4.446 4.170 0.007 0.000 0.288 83 I C -0.750 175.314 176.117 -0.088 0.000 0.999 83 I CA -0.657 60.592 61.300 -0.085 0.000 1.163 83 I CB 1.676 39.591 38.000 -0.142 0.000 1.316 83 I HN 0.489 nan 8.210 nan 0.000 0.454 84 Q N 6.306 126.200 119.800 0.157 0.000 2.337 84 Q HA 0.235 4.580 4.340 0.007 0.000 0.255 84 Q C -0.640 175.382 176.000 0.036 0.000 0.997 84 Q CA -0.609 55.294 55.803 0.167 0.000 0.925 84 Q CB 1.018 29.917 28.738 0.269 0.000 1.212 84 Q HN 0.290 nan 8.270 nan 0.000 0.436 85 K N 3.150 123.545 120.400 -0.009 0.000 2.183 85 K HA 0.132 4.456 4.320 0.007 0.000 0.272 85 K C 0.074 176.651 176.600 -0.038 0.000 1.113 85 K CA -0.073 56.182 56.287 -0.054 0.000 0.949 85 K CB 0.322 32.783 32.500 -0.066 0.000 1.365 85 K HN 0.542 nan 8.250 nan 0.000 0.420 86 N N 1.344 119.994 118.700 -0.084 0.000 2.376 86 N HA 0.004 4.748 4.740 0.007 0.000 0.177 86 N C 0.518 175.932 175.510 -0.158 0.000 1.024 86 N CA 0.517 53.522 53.050 -0.075 0.000 0.893 86 N CB 0.437 38.863 38.487 -0.102 0.000 0.980 86 N HN 0.409 nan 8.380 nan 0.000 0.439 87 I N 3.201 123.577 120.570 -0.323 0.000 2.291 87 I HA 0.200 4.374 4.170 0.007 0.000 0.292 87 I C -2.325 173.749 176.117 -0.072 0.000 1.064 87 I CA -1.822 59.310 61.300 -0.280 0.000 1.269 87 I CB 1.028 38.800 38.000 -0.380 0.000 1.418 87 I HN -0.271 nan 8.210 nan 0.000 0.485 88 P HA 0.219 nan 4.420 nan 0.000 0.276 88 P C -2.463 174.839 177.300 0.004 0.000 1.230 88 P CA -1.257 61.858 63.100 0.024 0.000 0.776 88 P CB -0.033 31.701 31.700 0.057 0.000 0.888 89 P HA 0.163 nan 4.420 nan 0.000 0.271 89 P C 0.856 178.147 177.300 -0.015 0.000 1.216 89 P CA 0.626 63.717 63.100 -0.014 0.000 0.776 89 P CB 0.282 31.971 31.700 -0.018 0.000 0.881 90 G N 1.857 110.649 108.800 -0.013 0.000 2.143 90 G HA2 -0.221 3.743 3.960 0.007 0.000 0.248 90 G HA3 -0.221 3.743 3.960 0.007 0.000 0.248 90 G C 0.802 175.674 174.900 -0.046 0.000 0.991 90 G CA 0.213 45.290 45.100 -0.038 0.000 0.689 90 G HN 0.730 nan 8.290 nan 0.000 0.522 91 A N -0.342 122.475 122.820 -0.006 0.000 2.308 91 A HA 0.613 4.937 4.320 0.007 0.000 0.217 91 A C 2.411 180.014 177.584 0.032 0.000 1.216 91 A CA 1.612 53.654 52.037 0.009 0.000 0.864 91 A CB -0.245 18.783 19.000 0.047 0.000 0.902 91 A HN 2.384 nan 8.150 nan 0.000 0.499 92 G N -0.791 108.034 108.800 0.041 0.000 2.143 92 G HA2 -0.234 3.731 3.960 0.007 0.000 0.248 92 G HA3 -0.234 3.731 3.960 0.007 0.000 0.248 92 G C 0.493 175.451 174.900 0.097 0.000 0.991 92 G CA 0.557 45.695 45.100 0.064 0.000 0.689 92 G HN 0.561 nan 8.290 nan 0.000 0.522 93 L N -0.335 120.953 121.223 0.108 0.000 2.693 93 L HA 0.453 4.798 4.340 0.007 0.000 0.235 93 L C 2.023 179.009 176.870 0.194 0.000 1.127 93 L CA 0.330 55.256 54.840 0.143 0.000 0.914 93 L CB 0.233 42.382 42.059 0.151 0.000 1.193 93 L HN 0.859 nan 8.230 nan 0.000 0.502 94 G N 0.558 109.466 108.800 0.180 0.000 2.198 94 G HA2 -0.303 3.662 3.960 0.007 0.000 0.260 94 G HA3 -0.303 3.662 3.960 0.007 0.000 0.260 94 G C 1.028 175.915 174.900 -0.022 0.000 1.025 94 G CA 0.331 45.564 45.100 0.220 0.000 0.769 94 G HN 0.477 nan 8.290 nan 0.000 0.507 95 G N 0.418 109.177 108.800 -0.068 0.000 2.491 95 G HA2 0.031 3.995 3.960 0.007 0.000 0.218 95 G HA3 0.031 3.995 3.960 0.007 0.000 0.218 95 G C 1.846 176.623 174.900 -0.204 0.000 1.180 95 G CA 1.783 46.776 45.100 -0.178 0.000 0.774 95 G HN 1.484 nan 8.290 nan 0.000 0.562 96 G N 0.167 108.900 108.800 -0.112 0.000 2.408 96 G HA2 -0.071 3.894 3.960 0.007 0.000 0.217 96 G HA3 -0.071 3.894 3.960 0.007 0.000 0.217 96 G C 2.124 176.967 174.900 -0.096 0.000 1.150 96 G CA 1.392 46.439 45.100 -0.088 0.000 0.776 96 G HN 0.443 nan 8.290 nan 0.000 0.542 97 S N 0.397 116.052 115.700 -0.075 0.000 2.383 97 S HA -0.090 4.384 4.470 0.007 0.000 0.227 97 S C 2.524 176.998 174.600 -0.210 0.000 1.026 97 S CA 1.224 59.416 58.200 -0.015 0.000 0.981 97 S CB -0.220 63.097 63.200 0.196 0.000 0.818 97 S HN 0.396 nan 8.310 nan 0.000 0.472 98 S N 1.931 117.192 115.700 -0.731 0.000 2.356 98 S HA -0.123 4.351 4.470 0.007 0.000 0.223 98 S C 1.666 176.008 174.600 -0.429 0.000 1.032 98 S CA 1.398 58.940 58.200 -1.096 0.000 1.005 98 S CB -0.599 61.734 63.200 -1.446 0.000 0.867 98 S HN 0.600 nan 8.310 nan 0.000 0.449 99 N N 0.727 119.247 118.700 -0.300 0.000 2.069 99 N HA -0.152 4.592 4.740 0.007 0.000 0.191 99 N C 1.752 177.192 175.510 -0.117 0.000 1.031 99 N CA 1.475 54.420 53.050 -0.176 0.000 0.852 99 N CB -0.333 38.072 38.487 -0.137 0.000 1.018 99 N HN 0.286 nan 8.380 nan 0.000 0.423 100 L N 1.415 122.585 121.223 -0.088 0.000 1.970 100 L HA -0.140 4.205 4.340 0.007 0.000 0.212 100 L C 2.220 179.076 176.870 -0.024 0.000 1.071 100 L CA 1.802 56.621 54.840 -0.035 0.000 0.751 100 L CB -0.965 41.093 42.059 -0.002 0.000 0.889 100 L HN 0.126 nan 8.230 nan 0.000 0.432 101 A N -0.588 122.223 122.820 -0.016 0.000 1.865 101 A HA -0.205 4.120 4.320 0.007 0.000 0.217 101 A C 2.367 179.941 177.584 -0.016 0.000 1.191 101 A CA 3.054 55.100 52.037 0.016 0.000 0.623 101 A CB -1.555 17.498 19.000 0.088 0.000 0.826 101 A HN 0.648 nan 8.150 nan 0.000 0.444 102 V N -2.460 117.422 119.914 -0.052 0.000 2.548 102 V HA -0.112 4.012 4.120 0.007 0.000 0.249 102 V C 2.135 178.180 176.094 -0.081 0.000 1.055 102 V CA 2.072 64.334 62.300 -0.063 0.000 1.065 102 V CB -0.996 30.781 31.823 -0.076 0.000 0.681 102 V HN 0.201 nan 8.190 nan 0.000 0.462 103 V N 0.084 119.946 119.914 -0.087 0.000 2.270 103 V HA -0.137 3.988 4.120 0.007 0.000 0.245 103 V C 2.607 178.630 176.094 -0.118 0.000 1.043 103 V CA 2.216 64.451 62.300 -0.108 0.000 1.014 103 V CB -0.619 31.149 31.823 -0.092 0.000 0.645 103 V HN 0.479 nan 8.190 nan 0.000 0.447 104 L N 0.009 121.191 121.223 -0.069 0.000 2.191 104 L HA -0.140 4.204 4.340 0.007 0.000 0.212 104 L C 2.384 179.253 176.870 -0.002 0.000 1.103 104 L CA 1.799 56.619 54.840 -0.033 0.000 0.769 104 L CB -0.721 41.374 42.059 0.061 0.000 0.908 104 L HN 0.291 nan 8.230 nan 0.000 0.438 105 K N -0.410 119.981 120.400 -0.015 0.000 2.057 105 K HA -0.232 4.092 4.320 0.007 0.000 0.206 105 K C 2.235 178.806 176.600 -0.048 0.000 1.050 105 K CA 1.244 57.525 56.287 -0.010 0.000 0.935 105 K CB 0.117 32.606 32.500 -0.018 0.000 0.715 105 K HN -0.013 nan 8.250 nan 0.000 0.439 106 K N 0.504 120.846 120.400 -0.096 0.000 2.001 106 K HA -0.064 4.261 4.320 0.007 0.000 0.208 106 K C 1.839 178.318 176.600 -0.201 0.000 1.048 106 K CA 1.343 57.546 56.287 -0.140 0.000 0.932 106 K CB -0.356 32.044 32.500 -0.166 0.000 0.715 106 K HN -0.019 nan 8.250 nan 0.000 0.437 107 V N 1.554 121.300 119.914 -0.281 0.000 2.392 107 V HA -0.258 3.866 4.120 0.007 0.000 0.249 107 V C 2.138 178.064 176.094 -0.280 0.000 1.059 107 V CA 2.141 64.195 62.300 -0.409 0.000 1.051 107 V CB -0.802 30.715 31.823 -0.510 0.000 0.658 107 V HN 0.505 nan 8.190 nan 0.000 0.455 108 N N 0.321 118.943 118.700 -0.130 0.000 2.104 108 N HA -0.213 4.531 4.740 0.007 0.000 0.190 108 N C 1.812 177.367 175.510 0.076 0.000 1.024 108 N CA 2.016 55.152 53.050 0.142 0.000 0.853 108 N CB -0.133 38.517 38.487 0.271 0.000 1.008 108 N HN 0.587 nan 8.380 nan 0.000 0.424 109 E N -0.249 119.954 120.200 0.004 0.000 2.072 109 E HA -0.100 4.254 4.350 0.007 0.000 0.191 109 E C 1.959 178.551 176.600 -0.013 0.000 0.985 109 E CA 0.850 57.247 56.400 -0.005 0.000 0.801 109 E CB -0.144 29.539 29.700 -0.028 0.000 0.750 109 E HN 0.385 nan 8.360 nan 0.000 0.452 110 L N 0.502 121.693 121.223 -0.053 0.000 2.261 110 L HA -0.154 4.190 4.340 0.007 0.000 0.216 110 L C 1.539 178.434 176.870 0.041 0.000 1.114 110 L CA 0.732 55.553 54.840 -0.032 0.000 0.777 110 L CB -0.090 41.893 42.059 -0.127 0.000 0.910 110 L HN 0.141 nan 8.230 nan 0.000 0.440 111 L N -0.464 120.790 121.223 0.052 0.000 2.984 111 L HA 0.318 4.662 4.340 0.007 0.000 0.246 111 L C 1.130 178.053 176.870 0.088 0.000 1.268 111 L CA -0.015 54.882 54.840 0.095 0.000 1.054 111 L CB 0.063 42.204 42.059 0.137 0.000 1.393 111 L HN 0.279 nan 8.230 nan 0.000 0.532 112 G N -0.552 108.282 108.800 0.057 0.000 2.176 112 G HA2 -0.326 3.638 3.960 0.007 0.000 0.252 112 G HA3 -0.326 3.638 3.960 0.007 0.000 0.252 112 G C 0.525 175.454 174.900 0.048 0.000 1.024 112 G CA 0.272 45.398 45.100 0.044 0.000 0.755 112 G HN 0.370 nan 8.290 nan 0.000 0.507 113 S N -0.991 114.748 115.700 0.065 0.000 3.608 113 S HA -0.169 4.305 4.470 0.007 0.000 0.382 113 S C -0.034 174.598 174.600 0.052 0.000 0.945 113 S CA 0.801 59.039 58.200 0.063 0.000 1.256 113 S CB -0.561 62.658 63.200 0.032 0.000 0.913 113 S HN 0.748 nan 8.310 nan 0.000 0.518 114 P HA -0.022 nan 4.420 nan 0.000 0.218 114 P C 0.383 177.657 177.300 -0.042 0.000 1.149 114 P CA 0.998 64.108 63.100 0.017 0.000 0.817 114 P CB 0.088 31.804 31.700 0.027 0.000 0.785 115 L N -0.652 120.542 121.223 -0.049 0.000 2.325 115 L HA 0.308 4.653 4.340 0.007 0.000 0.278 115 L C 0.787 177.640 176.870 -0.029 0.000 1.023 115 L CA -0.805 53.987 54.840 -0.080 0.000 0.811 115 L CB 1.538 43.510 42.059 -0.146 0.000 1.249 115 L HN -0.223 nan 8.230 nan 0.000 0.431 116 S N 0.216 115.895 115.700 -0.034 0.000 2.624 116 S HA 0.041 4.516 4.470 0.007 0.000 0.263 116 S C 1.101 175.692 174.600 -0.015 0.000 1.287 116 S CA -0.577 57.611 58.200 -0.020 0.000 0.990 116 S CB 1.059 64.246 63.200 -0.022 0.000 0.950 116 S HN 0.789 nan 8.310 nan 0.000 0.561 117 E N 0.700 120.894 120.200 -0.010 0.000 2.268 117 E HA -0.215 4.139 4.350 0.007 0.000 0.195 117 E C 1.494 178.086 176.600 -0.012 0.000 0.995 117 E CA 1.274 57.669 56.400 -0.009 0.000 0.836 117 E CB -0.093 29.600 29.700 -0.011 0.000 0.763 117 E HN 0.658 nan 8.360 nan 0.000 0.491 118 E N 1.664 121.855 120.200 -0.016 0.000 2.072 118 E HA -0.187 4.167 4.350 0.007 0.000 0.191 118 E C 1.793 178.380 176.600 -0.022 0.000 0.985 118 E CA 1.630 58.020 56.400 -0.017 0.000 0.801 118 E CB 0.051 29.741 29.700 -0.018 0.000 0.750 118 E HN 0.442 nan 8.360 nan 0.000 0.452 119 E N -0.333 119.849 120.200 -0.031 0.000 2.112 119 E HA -0.103 4.251 4.350 0.007 0.000 0.190 119 E C 2.003 178.577 176.600 -0.043 0.000 0.979 119 E CA 0.713 57.086 56.400 -0.046 0.000 0.814 119 E CB -0.102 29.557 29.700 -0.067 0.000 0.762 119 E HN 0.209 nan 8.360 nan 0.000 0.460 120 L N 1.465 122.672 121.223 -0.026 0.000 2.046 120 L HA -0.176 4.168 4.340 0.007 0.000 0.208 120 L C 2.318 179.192 176.870 0.006 0.000 1.077 120 L CA 1.723 56.564 54.840 0.001 0.000 0.747 120 L CB -0.265 41.808 42.059 0.024 0.000 0.896 120 L HN -0.065 nan 8.230 nan 0.000 0.432 121 R N -0.822 119.677 120.500 -0.001 0.000 2.091 121 R HA -0.238 4.106 4.340 0.007 0.000 0.238 121 R C 2.264 178.565 176.300 0.001 0.000 1.136 121 R CA 1.725 57.826 56.100 0.001 0.000 0.959 121 R CB -0.154 30.144 30.300 -0.004 0.000 0.856 121 R HN 0.415 nan 8.270 nan 0.000 0.437 122 E N 0.661 120.855 120.200 -0.010 0.000 2.072 122 E HA -0.153 4.201 4.350 0.007 0.000 0.191 122 E C 1.880 178.472 176.600 -0.014 0.000 0.985 122 E CA 1.006 57.396 56.400 -0.016 0.000 0.801 122 E CB -0.290 29.394 29.700 -0.027 0.000 0.750 122 E HN 0.338 nan 8.360 nan 0.000 0.452 123 L N 0.064 121.278 121.223 -0.015 0.000 1.970 123 L HA -0.186 4.158 4.340 0.007 0.000 0.212 123 L C 2.496 179.376 176.870 0.017 0.000 1.071 123 L CA 2.013 56.849 54.840 -0.006 0.000 0.751 123 L CB -0.502 41.552 42.059 -0.008 0.000 0.889 123 L HN 0.311 nan 8.230 nan 0.000 0.432 124 V N -2.576 117.356 119.914 0.030 0.000 2.407 124 V HA -0.105 4.019 4.120 0.007 0.000 0.248 124 V C 2.333 178.452 176.094 0.042 0.000 1.055 124 V CA 1.727 64.052 62.300 0.042 0.000 1.049 124 V CB -1.879 29.974 31.823 0.051 0.000 0.662 124 V HN 0.494 nan 8.190 nan 0.000 0.455 125 G N 0.866 109.685 108.800 0.031 0.000 2.432 125 G HA2 -0.240 3.724 3.960 0.007 0.000 0.219 125 G HA3 -0.240 3.724 3.960 0.007 0.000 0.219 125 G C 1.806 176.715 174.900 0.014 0.000 1.135 125 G CA 1.416 46.533 45.100 0.029 0.000 0.767 125 G HN 0.840 nan 8.290 nan 0.000 0.550 126 S N 0.178 115.880 115.700 0.003 0.000 2.423 126 S HA 0.053 4.527 4.470 0.007 0.000 0.231 126 S C 2.179 176.783 174.600 0.006 0.000 1.014 126 S CA 0.913 59.105 58.200 -0.013 0.000 0.965 126 S CB -0.195 62.994 63.200 -0.017 0.000 0.785 126 S HN 0.359 nan 8.310 nan 0.000 0.495 127 I N 0.403 120.990 120.570 0.030 0.000 2.628 127 I HA 0.191 4.365 4.170 0.007 0.000 0.255 127 I C 1.039 177.202 176.117 0.077 0.000 1.119 127 I CA 0.386 61.716 61.300 0.050 0.000 1.448 127 I CB 0.217 38.245 38.000 0.047 0.000 1.133 127 I HN 0.280 nan 8.210 nan 0.000 0.438 128 S N -0.217 115.533 115.700 0.084 0.000 2.614 128 S HA 0.607 5.081 4.470 0.007 0.000 0.275 128 S C 0.477 175.150 174.600 0.122 0.000 1.161 128 S CA -0.307 57.964 58.200 0.118 0.000 0.969 128 S CB 1.658 64.932 63.200 0.123 0.000 1.059 128 S HN 0.186 nan 8.310 nan 0.000 0.482 129 A N 3.273 126.181 122.820 0.146 0.000 2.019 129 A HA -0.016 4.308 4.320 0.007 0.000 0.219 129 A C 1.413 179.091 177.584 0.157 0.000 1.164 129 A CA 1.648 53.770 52.037 0.143 0.000 0.644 129 A CB -0.396 18.709 19.000 0.175 0.000 0.805 129 A HN 0.821 nan 8.150 nan 0.000 0.449 130 D N -0.315 120.194 120.400 0.182 0.000 2.323 130 D HA 0.158 4.803 4.640 0.007 0.000 0.209 130 D C 2.076 178.482 176.300 0.177 0.000 0.973 130 D CA 0.956 55.047 54.000 0.153 0.000 0.874 130 D CB -0.120 40.834 40.800 0.257 0.000 0.930 130 D HN 0.425 nan 8.370 nan 0.000 0.521 131 A N 1.799 124.746 122.820 0.211 0.000 1.902 131 A HA -0.089 4.235 4.320 0.007 0.000 0.217 131 A C -0.215 177.472 177.584 0.172 0.000 1.181 131 A CA 1.075 53.264 52.037 0.254 0.000 0.623 131 A CB -1.377 17.711 19.000 0.147 0.000 0.818 131 A HN 0.152 nan 8.150 nan 0.000 0.443 132 P HA -0.183 nan 4.420 nan 0.000 0.216 132 P C 1.408 178.673 177.300 -0.058 0.000 1.150 132 P CA 1.076 64.186 63.100 0.018 0.000 0.843 132 P CB -0.187 31.526 31.700 0.022 0.000 0.787 133 F N -0.372 119.398 119.950 -0.299 0.000 2.154 133 F HA -0.201 4.330 4.527 0.007 0.000 0.301 133 F C 1.626 177.161 175.800 -0.442 0.000 1.087 133 F CA 1.490 59.174 58.000 -0.526 0.000 1.274 133 F CB -0.898 37.415 39.000 -1.144 0.000 1.009 133 F HN -0.197 nan 8.300 nan 0.000 0.485 134 F N 0.191 119.944 119.950 -0.328 0.000 2.604 134 F HA 0.010 4.542 4.527 0.008 0.000 0.298 134 F C 1.881 177.509 175.800 -0.288 0.000 1.131 134 F CA 0.551 58.344 58.000 -0.346 0.000 1.457 134 F CB -0.654 38.279 39.000 -0.110 0.000 1.095 134 F HN -0.019 nan 8.300 nan 0.000 0.574 135 L N -0.333 120.823 121.223 -0.111 0.000 2.395 135 L HA -0.099 4.246 4.340 0.007 0.000 0.218 135 L C 1.856 178.631 176.870 -0.159 0.000 1.130 135 L CA 0.827 55.611 54.840 -0.094 0.000 0.826 135 L CB -0.319 41.709 42.059 -0.053 0.000 0.941 135 L HN 0.259 nan 8.230 nan 0.000 0.451 136 L N -4.246 116.799 121.223 -0.297 0.000 2.526 136 L HA 0.638 4.982 4.340 0.007 0.000 0.210 136 L C 1.276 177.920 176.870 -0.378 0.000 1.048 136 L CA 0.310 54.982 54.840 -0.280 0.000 0.852 136 L CB -0.805 41.126 42.059 -0.213 0.000 1.128 136 L HN 0.049 nan 8.230 nan 0.000 0.482 137 G N 1.001 109.321 108.800 -0.800 0.000 2.598 137 G HA2 -0.273 3.692 3.960 0.007 0.000 0.244 137 G HA3 -0.273 3.692 3.960 0.007 0.000 0.244 137 G C 0.065 174.765 174.900 -0.332 0.000 1.302 137 G CA 0.343 44.998 45.100 -0.741 0.000 0.903 137 G HN 0.668 nan 8.290 nan 0.000 0.575 138 K N -2.517 117.860 120.400 -0.038 0.000 1.791 138 K HA -0.192 4.132 4.320 0.007 0.000 0.140 138 K C 0.526 177.273 176.600 0.244 0.000 1.312 138 K CA 1.889 58.231 56.287 0.092 0.000 0.382 138 K CB -1.736 30.790 32.500 0.042 0.000 0.635 138 K HN 1.472 nan 8.250 nan 0.000 0.838 139 S N 0.311 116.133 115.700 0.203 0.000 2.502 139 S HA 0.749 5.224 4.470 0.007 0.000 0.304 139 S C -1.097 173.649 174.600 0.244 0.000 1.097 139 S CA -0.374 57.956 58.200 0.216 0.000 1.045 139 S CB 2.076 65.341 63.200 0.109 0.000 1.019 139 S HN 0.674 nan 8.310 nan 0.000 0.481 140 A N 2.606 125.597 122.820 0.285 0.000 2.517 140 A HA 0.700 5.024 4.320 0.007 0.000 0.297 140 A C -0.835 176.865 177.584 0.192 0.000 1.050 140 A CA -0.754 51.441 52.037 0.262 0.000 0.694 140 A CB 0.740 19.983 19.000 0.406 0.000 1.277 140 A HN 0.797 nan 8.150 nan 0.000 0.400 141 I N 1.979 122.626 120.570 0.129 0.000 2.471 141 I HA 0.389 4.563 4.170 0.007 0.000 0.286 141 I C 1.048 177.246 176.117 0.136 0.000 1.079 141 I CA 0.256 61.605 61.300 0.081 0.000 1.398 141 I CB 1.277 39.306 38.000 0.047 0.000 1.403 141 I HN 0.716 nan 8.210 nan 0.000 0.530 142 G N 6.751 115.601 108.800 0.083 0.000 2.370 142 G HA2 0.638 4.602 3.960 0.007 0.000 0.317 142 G HA3 0.638 4.602 3.960 0.007 0.000 0.317 142 G C -0.389 174.571 174.900 0.100 0.000 1.162 142 G CA -0.591 44.618 45.100 0.182 0.000 0.922 142 G HN 0.584 nan 8.290 nan 0.000 0.454 143 R N 0.994 121.564 120.500 0.117 0.000 2.960 143 R HA 0.806 5.151 4.340 0.007 0.000 0.249 143 R C 0.898 177.253 176.300 0.092 0.000 1.192 143 R CA -0.058 56.095 56.100 0.088 0.000 1.035 143 R CB 1.688 32.026 30.300 0.063 0.000 1.234 143 R HN 0.970 nan 8.270 nan 0.000 0.493 144 G N 1.079 109.923 108.800 0.073 0.000 2.609 144 G HA2 -0.373 3.591 3.960 0.007 0.000 0.288 144 G HA3 -0.373 3.591 3.960 0.007 0.000 0.288 144 G C 0.325 175.273 174.900 0.081 0.000 1.211 144 G CA 0.476 45.613 45.100 0.062 0.000 0.963 144 G HN 0.524 nan 8.290 nan 0.000 0.541 145 K N 1.629 122.081 120.400 0.087 0.000 2.358 145 K HA 0.439 4.763 4.320 0.007 0.000 0.197 145 K C 1.574 178.274 176.600 0.167 0.000 1.025 145 K CA 0.894 57.253 56.287 0.120 0.000 1.104 145 K CB 0.696 33.253 32.500 0.095 0.000 0.855 145 K HN 1.664 nan 8.250 nan 0.000 0.531 146 G N 1.583 110.488 108.800 0.176 0.000 2.421 146 G HA2 -0.216 3.749 3.960 0.007 0.000 0.188 146 G HA3 -0.216 3.749 3.960 0.007 0.000 0.188 146 G C 0.791 175.852 174.900 0.268 0.000 1.001 146 G CA 0.179 45.445 45.100 0.277 0.000 0.693 146 G HN 0.324 nan 8.290 nan 0.000 0.479 147 E N 1.222 121.517 120.200 0.158 0.000 2.371 147 E HA 0.134 4.489 4.350 0.007 0.000 0.194 147 E C 0.684 177.339 176.600 0.092 0.000 1.012 147 E CA 0.778 57.242 56.400 0.106 0.000 0.860 147 E CB -0.110 29.629 29.700 0.065 0.000 0.811 147 E HN 0.444 nan 8.360 nan 0.000 0.502 148 V N 2.775 122.747 119.914 0.096 0.000 2.372 148 V HA 0.249 4.373 4.120 0.007 0.000 0.261 148 V C 0.174 176.329 176.094 0.102 0.000 1.055 148 V CA -0.196 62.149 62.300 0.076 0.000 0.930 148 V CB 0.281 32.139 31.823 0.057 0.000 1.031 148 V HN 0.113 nan 8.190 nan 0.000 0.479 149 L N 4.460 125.739 121.223 0.094 0.000 2.346 149 L HA 0.642 4.987 4.340 0.007 0.000 0.276 149 L C 0.015 176.940 176.870 0.091 0.000 1.006 149 L CA -0.255 54.659 54.840 0.124 0.000 0.817 149 L CB 2.150 44.289 42.059 0.134 0.000 1.272 149 L HN 0.601 nan 8.230 nan 0.000 0.421 150 E N 4.359 124.620 120.200 0.101 0.000 2.220 150 E HA 0.395 4.750 4.350 0.007 0.000 0.256 150 E C -2.592 174.058 176.600 0.083 0.000 0.881 150 E CA -1.956 54.487 56.400 0.071 0.000 0.766 150 E CB 2.019 31.750 29.700 0.052 0.000 1.187 150 E HN 0.217 nan 8.360 nan 0.000 0.419 151 P HA 0.012 nan 4.420 nan 0.000 0.268 151 P C -0.805 176.528 177.300 0.055 0.000 1.205 151 P CA -0.134 63.009 63.100 0.071 0.000 0.771 151 P CB 0.845 32.571 31.700 0.043 0.000 0.858 152 V N -0.600 119.350 119.914 0.060 0.000 3.181 152 V HA 0.616 4.740 4.120 0.007 0.000 0.308 152 V C -0.781 175.336 176.094 0.038 0.000 1.214 152 V CA -0.946 61.379 62.300 0.041 0.000 1.053 152 V CB 2.566 34.410 31.823 0.036 0.000 1.069 152 V HN 0.226 nan 8.190 nan 0.000 0.441 153 E N 2.101 122.315 120.200 0.024 0.000 2.151 153 E HA 0.549 4.903 4.350 0.007 0.000 0.275 153 E C -0.344 176.264 176.600 0.013 0.000 0.936 153 E CA -0.124 56.288 56.400 0.020 0.000 0.777 153 E CB 2.092 31.800 29.700 0.013 0.000 1.108 153 E HN 1.071 nan 8.360 nan 0.000 0.401 154 T N -0.163 114.399 114.554 0.013 0.000 2.944 154 T HA 0.354 4.709 4.350 0.007 0.000 0.284 154 T C 0.561 175.257 174.700 -0.007 0.000 1.010 154 T CA -0.743 61.357 62.100 0.001 0.000 1.025 154 T CB 1.360 70.229 68.868 0.001 0.000 1.079 154 T HN 0.142 nan 8.240 nan 0.000 0.516 155 E N 0.904 121.091 120.200 -0.021 0.000 2.419 155 E HA 0.283 4.637 4.350 0.007 0.000 0.190 155 E C -0.101 176.474 176.600 -0.041 0.000 1.040 155 E CA -0.137 56.248 56.400 -0.026 0.000 0.900 155 E CB -0.098 29.585 29.700 -0.028 0.000 1.054 155 E HN 0.648 nan 8.360 nan 0.000 0.462 156 I N 1.896 122.440 120.570 -0.044 0.000 2.312 156 I HA 0.064 4.238 4.170 0.007 0.000 0.291 156 I C 0.596 176.704 176.117 -0.016 0.000 1.031 156 I CA -0.172 61.087 61.300 -0.067 0.000 1.293 156 I CB 0.747 38.699 38.000 -0.080 0.000 1.403 156 I HN -0.097 nan 8.210 nan 0.000 0.484 157 S N 4.150 119.841 115.700 -0.014 0.000 2.720 157 S HA 1.000 5.474 4.470 0.007 0.000 0.287 157 S C -0.167 174.463 174.600 0.048 0.000 1.168 157 S CA -0.220 57.995 58.200 0.025 0.000 0.832 157 S CB 1.945 65.156 63.200 0.018 0.000 1.166 157 S HN 1.200 nan 8.310 nan 0.000 0.493 158 G N 0.584 109.420 108.800 0.060 0.000 2.582 158 G HA2 -0.028 3.937 3.960 0.007 0.000 0.222 158 G HA3 -0.028 3.937 3.960 0.007 0.000 0.222 158 G C -1.217 173.736 174.900 0.088 0.000 1.311 158 G CA -0.687 44.457 45.100 0.072 0.000 0.915 158 G HN 0.872 nan 8.290 nan 0.000 0.528 159 K N -0.299 120.149 120.400 0.080 0.000 2.412 159 K HA 0.480 4.804 4.320 0.007 0.000 0.281 159 K C 0.124 176.728 176.600 0.006 0.000 1.027 159 K CA 0.269 56.567 56.287 0.019 0.000 0.989 159 K CB 1.064 33.561 32.500 -0.004 0.000 0.935 159 K HN 0.564 nan 8.250 nan 0.000 0.475 160 I N 1.774 122.261 120.570 -0.138 0.000 2.533 160 I HA 0.211 4.385 4.170 0.007 0.000 0.290 160 I C -1.158 174.683 176.117 -0.459 0.000 1.056 160 I CA -0.321 60.776 61.300 -0.339 0.000 1.057 160 I CB 2.112 39.912 38.000 -0.333 0.000 1.240 160 I HN 0.480 nan 8.210 nan 0.000 0.423 161 T N 7.800 121.900 114.554 -0.757 0.000 2.792 161 T HA 0.518 4.873 4.350 0.007 0.000 0.280 161 T C -0.332 174.020 174.700 -0.580 0.000 0.990 161 T CA -0.443 61.205 62.100 -0.753 0.000 0.960 161 T CB 1.165 69.378 68.868 -1.092 0.000 0.939 161 T HN 0.331 nan 8.240 nan 0.000 0.439 162 L N 3.029 124.040 121.223 -0.352 0.000 2.312 162 L HA 0.689 5.033 4.340 0.007 0.000 0.281 162 L C -0.483 176.312 176.870 -0.124 0.000 1.070 162 L CA -1.071 53.647 54.840 -0.204 0.000 0.805 162 L CB 1.232 43.144 42.059 -0.246 0.000 1.174 162 L HN 0.307 nan 8.230 nan 0.000 0.434 163 V N 4.748 124.630 119.914 -0.053 0.000 2.380 163 V HA 0.405 4.530 4.120 0.007 0.000 0.286 163 V C -0.096 175.920 176.094 -0.130 0.000 1.015 163 V CA -0.245 62.022 62.300 -0.054 0.000 0.834 163 V CB 1.575 33.372 31.823 -0.043 0.000 1.009 163 V HN 0.522 nan 8.190 nan 0.000 0.428 164 I N 7.972 128.496 120.570 -0.077 0.000 2.328 164 I HA 0.407 4.581 4.170 0.007 0.000 0.287 164 I C -2.144 173.935 176.117 -0.064 0.000 1.012 164 I CA -1.879 59.382 61.300 -0.066 0.000 1.195 164 I CB 2.116 40.122 38.000 0.010 0.000 1.350 164 I HN 0.394 nan 8.210 nan 0.000 0.464 165 P HA 0.127 nan 4.420 nan 0.000 0.276 165 P C -0.132 177.204 177.300 0.059 0.000 1.261 165 P CA -0.373 62.696 63.100 -0.052 0.000 0.800 165 P CB 0.983 32.576 31.700 -0.179 0.000 1.066 166 Q N -0.507 119.376 119.800 0.138 0.000 2.488 166 Q HA 0.043 4.387 4.340 0.007 0.000 0.211 166 Q C 0.697 176.708 176.000 0.019 0.000 0.967 166 Q CA 0.183 56.032 55.803 0.077 0.000 0.926 166 Q CB -0.040 28.750 28.738 0.087 0.000 0.992 166 Q HN 0.196 nan 8.270 nan 0.000 0.506 167 V N 0.524 120.434 119.914 -0.008 0.000 2.637 167 V HA 0.052 4.177 4.120 0.007 0.000 0.296 167 V C -0.290 175.701 176.094 -0.171 0.000 1.046 167 V CA 0.151 62.400 62.300 -0.085 0.000 1.066 167 V CB 1.598 33.365 31.823 -0.092 0.000 0.968 167 V HN 0.055 nan 8.190 nan 0.000 0.483 168 S N 5.078 120.655 115.700 -0.205 0.000 2.420 168 S HA 0.350 4.825 4.470 0.007 0.000 0.313 168 S C -0.105 174.244 174.600 -0.418 0.000 1.079 168 S CA -0.327 57.744 58.200 -0.215 0.000 1.104 168 S CB 0.870 64.007 63.200 -0.106 0.000 0.969 168 S HN 1.025 nan 8.310 nan 0.000 0.471 169 S N 4.021 119.455 115.700 -0.442 0.000 2.499 169 S HA 0.308 4.782 4.470 0.007 0.000 0.275 169 S C 0.097 174.618 174.600 -0.130 0.000 1.257 169 S CA -0.405 57.484 58.200 -0.518 0.000 1.050 169 S CB 0.554 63.574 63.200 -0.299 0.000 0.937 169 S HN 0.752 nan 8.310 nan 0.000 0.490 170 S N 4.327 120.054 115.700 0.045 0.000 2.422 170 S HA 0.176 4.651 4.470 0.007 0.000 0.283 170 S C 1.414 176.091 174.600 0.128 0.000 1.163 170 S CA -0.563 57.703 58.200 0.109 0.000 1.054 170 S CB 0.205 63.498 63.200 0.154 0.000 0.967 170 S HN 0.862 nan 8.310 nan 0.000 0.499 171 T N 4.965 119.582 114.554 0.105 0.000 2.699 171 T HA -0.097 4.257 4.350 0.007 0.000 0.268 171 T C 2.010 176.835 174.700 0.209 0.000 1.036 171 T CA 1.752 63.942 62.100 0.149 0.000 1.147 171 T CB -0.739 68.235 68.868 0.176 0.000 0.862 171 T HN 0.786 nan 8.240 nan 0.000 0.446 172 G N 1.063 109.948 108.800 0.141 0.000 2.418 172 G HA2 -0.243 3.721 3.960 0.007 0.000 0.217 172 G HA3 -0.243 3.721 3.960 0.007 0.000 0.217 172 G C 1.560 176.528 174.900 0.113 0.000 1.158 172 G CA 0.882 46.047 45.100 0.108 0.000 0.771 172 G HN 0.462 nan 8.290 nan 0.000 0.545 173 R N -0.114 120.446 120.500 0.101 0.000 2.092 173 R HA 0.003 4.347 4.340 0.007 0.000 0.231 173 R C 2.487 178.812 176.300 0.041 0.000 1.119 173 R CA 1.307 57.450 56.100 0.072 0.000 0.970 173 R CB -0.302 30.045 30.300 0.079 0.000 0.864 173 R HN 0.237 nan 8.270 nan 0.000 0.440 174 V N -0.000 119.941 119.914 0.046 0.000 2.307 174 V HA -0.226 3.898 4.120 0.007 0.000 0.245 174 V C 1.791 177.824 176.094 -0.102 0.000 1.045 174 V CA 1.703 63.970 62.300 -0.054 0.000 1.024 174 V CB -0.683 31.088 31.823 -0.087 0.000 0.651 174 V HN 0.344 nan 8.190 nan 0.000 0.449 175 Y N 0.737 120.989 120.300 -0.079 0.000 2.315 175 Y HA -0.198 4.355 4.550 0.005 0.000 0.288 175 Y C 2.704 178.567 175.900 -0.061 0.000 1.154 175 Y CA 1.570 59.575 58.100 -0.158 0.000 1.229 175 Y CB -0.167 38.192 38.460 -0.168 0.000 0.980 175 Y HN 0.210 nan 8.280 nan 0.000 0.540 176 S N -1.516 114.274 115.700 0.150 0.000 2.522 176 S HA -0.078 4.397 4.470 0.007 0.000 0.227 176 S C 1.738 176.394 174.600 0.094 0.000 0.986 176 S CA 0.869 59.151 58.200 0.138 0.000 0.929 176 S CB -0.035 63.223 63.200 0.097 0.000 0.769 176 S HN 0.260 nan 8.310 nan 0.000 0.529 177 S N 1.185 116.910 115.700 0.042 0.000 2.575 177 S HA 0.277 4.751 4.470 0.007 0.000 0.215 177 S C 0.221 174.853 174.600 0.054 0.000 0.966 177 S CA -0.234 57.976 58.200 0.017 0.000 0.911 177 S CB -0.076 63.095 63.200 -0.047 0.000 0.780 177 S HN 0.202 nan 8.310 nan 0.000 0.514 178 L N 3.017 124.295 121.223 0.091 0.000 2.490 178 L HA 0.235 4.580 4.340 0.007 0.000 0.274 178 L C 0.691 177.680 176.870 0.198 0.000 1.201 178 L CA 0.941 55.904 54.840 0.204 0.000 0.869 178 L CB 0.008 42.227 42.059 0.267 0.000 1.123 178 L HN 0.152 nan 8.230 nan 0.000 0.484 179 R N 2.415 122.986 120.500 0.118 0.000 2.939 179 R HA 0.323 4.667 4.340 0.007 0.000 0.254 179 R C 0.777 176.590 176.300 -0.811 0.000 1.123 179 R CA -0.875 55.050 56.100 -0.292 0.000 1.020 179 R CB 1.012 31.104 30.300 -0.347 0.000 1.206 179 R HN 0.554 nan 8.270 nan 0.000 0.491 180 E N 1.423 121.251 120.200 -0.619 0.000 2.118 180 E HA -0.248 4.107 4.350 0.007 0.000 0.195 180 E C 1.407 177.632 176.600 -0.625 0.000 0.992 180 E CA 1.870 57.882 56.400 -0.646 0.000 0.804 180 E CB 0.109 29.698 29.700 -0.186 0.000 0.741 180 E HN 0.592 nan 8.360 nan 0.000 0.458 181 E N 0.046 119.927 120.200 -0.531 0.000 2.265 181 E HA -0.225 4.129 4.350 0.007 0.000 0.196 181 E C 1.268 177.649 176.600 -0.365 0.000 0.996 181 E CA 1.297 57.452 56.400 -0.408 0.000 0.832 181 E CB -0.350 29.109 29.700 -0.401 0.000 0.756 181 E HN 0.544 nan 8.360 nan 0.000 0.491 182 H N -0.588 118.274 119.070 -0.347 0.000 2.535 182 H HA 0.107 4.666 4.556 0.006 0.000 0.273 182 H C -0.100 175.255 175.328 0.045 0.000 0.983 182 H CA -0.384 55.557 56.048 -0.178 0.000 1.238 182 H CB 0.127 29.777 29.762 -0.187 0.000 1.412 182 H HN 0.053 nan 8.280 nan 0.000 0.562 183 F N 1.418 121.459 119.950 0.151 0.000 2.389 183 F HA 0.289 4.822 4.527 0.010 0.000 0.337 183 F C 0.732 176.605 175.800 0.121 0.000 1.112 183 F CA -1.662 56.428 58.000 0.150 0.000 1.192 183 F CB 0.447 39.524 39.000 0.129 0.000 1.185 183 F HN -0.195 nan 8.300 nan 0.000 0.552 184 V N -1.865 118.267 119.914 0.364 0.000 3.126 184 V HA 0.789 4.914 4.120 0.007 0.000 0.314 184 V C -0.131 176.081 176.094 0.198 0.000 1.138 184 V CA -1.118 61.322 62.300 0.232 0.000 1.034 184 V CB 1.220 33.229 31.823 0.310 0.000 1.075 184 V HN 0.857 nan 8.190 nan 0.000 0.442 185 T N -0.651 113.987 114.554 0.141 0.000 2.899 185 T HA 0.393 4.747 4.350 0.007 0.000 0.295 185 T C -1.373 173.391 174.700 0.107 0.000 1.033 185 T CA -0.933 61.234 62.100 0.111 0.000 1.084 185 T CB 0.977 69.894 68.868 0.081 0.000 0.979 185 T HN 0.721 nan 8.240 nan 0.000 0.532 186 P HA -0.049 nan 4.420 nan 0.000 0.220 186 P C 0.978 178.261 177.300 -0.029 0.000 1.148 186 P CA 0.931 64.043 63.100 0.020 0.000 0.803 186 P CB 0.206 31.916 31.700 0.017 0.000 0.782 187 E N -0.712 119.487 120.200 -0.002 0.000 2.047 187 E HA -0.196 4.158 4.350 0.007 0.000 0.191 187 E C 2.114 178.682 176.600 -0.055 0.000 0.987 187 E CA 1.045 57.431 56.400 -0.024 0.000 0.799 187 E CB -1.278 28.427 29.700 0.009 0.000 0.752 187 E HN 0.264 nan 8.360 nan 0.000 0.449 188 Y N 1.107 121.335 120.300 -0.121 0.000 2.081 188 Y HA -0.299 4.251 4.550 0.001 0.000 0.280 188 Y C 2.185 177.878 175.900 -0.344 0.000 1.163 188 Y CA 1.917 59.918 58.100 -0.164 0.000 1.135 188 Y CB -0.686 37.714 38.460 -0.100 0.000 0.970 188 Y HN 0.034 nan 8.280 nan 0.000 0.498 189 A N 0.418 122.910 122.820 -0.547 0.000 1.902 189 A HA -0.176 4.149 4.320 0.007 0.000 0.217 189 A C 2.102 179.191 177.584 -0.825 0.000 1.181 189 A CA 1.830 53.226 52.037 -1.068 0.000 0.623 189 A CB -0.655 17.968 19.000 -0.627 0.000 0.818 189 A HN 0.593 nan 8.150 nan 0.000 0.443 190 E N -0.389 119.554 120.200 -0.427 0.000 2.110 190 E HA -0.216 4.138 4.350 0.007 0.000 0.193 190 E C 1.952 178.374 176.600 -0.297 0.000 0.988 190 E CA 1.519 57.746 56.400 -0.289 0.000 0.804 190 E CB -0.229 29.375 29.700 -0.159 0.000 0.745 190 E HN 0.765 nan 8.360 nan 0.000 0.458 191 E N 1.471 121.476 120.200 -0.326 0.000 2.077 191 E HA -0.160 4.194 4.350 0.007 0.000 0.193 191 E C 1.846 178.249 176.600 -0.328 0.000 0.989 191 E CA 1.274 57.511 56.400 -0.272 0.000 0.800 191 E CB 0.053 29.614 29.700 -0.231 0.000 0.746 191 E HN -0.043 nan 8.360 nan 0.000 0.452 192 K N 0.354 120.425 120.400 -0.547 0.000 2.032 192 K HA -0.131 4.193 4.320 0.007 0.000 0.209 192 K C 2.366 178.788 176.600 -0.297 0.000 1.048 192 K CA 1.538 57.530 56.287 -0.491 0.000 0.927 192 K CB -0.627 31.360 32.500 -0.856 0.000 0.712 192 K HN 0.320 nan 8.250 nan 0.000 0.441 193 I N 1.517 121.859 120.570 -0.379 0.000 2.208 193 I HA -0.287 3.888 4.170 0.007 0.000 0.245 193 I C 2.555 178.618 176.117 -0.090 0.000 1.097 193 I CA 1.132 62.345 61.300 -0.144 0.000 1.363 193 I CB -0.247 37.673 38.000 -0.133 0.000 1.051 193 I HN 0.166 nan 8.210 nan 0.000 0.413 194 Q N 0.656 120.384 119.800 -0.121 0.000 2.124 194 Q HA -0.169 4.176 4.340 0.007 0.000 0.202 194 Q C 2.313 178.275 176.000 -0.064 0.000 0.977 194 Q CA 1.530 57.285 55.803 -0.080 0.000 0.850 194 Q CB -0.316 28.371 28.738 -0.084 0.000 0.901 194 Q HN 0.524 nan 8.270 nan 0.000 0.429 195 R N -0.095 120.360 120.500 -0.075 0.000 2.075 195 R HA -0.029 4.315 4.340 0.007 0.000 0.232 195 R C 2.440 178.717 176.300 -0.037 0.000 1.126 195 R CA 1.103 57.172 56.100 -0.052 0.000 0.963 195 R CB -0.364 29.905 30.300 -0.051 0.000 0.858 195 R HN 0.239 nan 8.270 nan 0.000 0.435 196 I N 0.702 121.257 120.570 -0.026 0.000 2.226 196 I HA -0.276 3.898 4.170 0.007 0.000 0.245 196 I C 2.258 178.354 176.117 -0.034 0.000 1.100 196 I CA 1.348 62.635 61.300 -0.022 0.000 1.374 196 I CB -0.318 37.695 38.000 0.022 0.000 1.057 196 I HN 0.108 nan 8.210 nan 0.000 0.413 197 I N 0.805 121.360 120.570 -0.025 0.000 2.248 197 I HA -0.308 3.866 4.170 0.007 0.000 0.248 197 I C 2.535 178.635 176.117 -0.028 0.000 1.107 197 I CA 1.865 63.152 61.300 -0.022 0.000 1.373 197 I CB -0.391 37.599 38.000 -0.017 0.000 1.055 197 I HN 0.348 nan 8.210 nan 0.000 0.418 198 S N 0.110 115.790 115.700 -0.033 0.000 2.607 198 S HA 0.152 4.627 4.470 0.007 0.000 0.224 198 S C 1.492 176.067 174.600 -0.042 0.000 0.969 198 S CA 0.478 58.659 58.200 -0.032 0.000 0.927 198 S CB 0.223 63.405 63.200 -0.030 0.000 0.772 198 S HN 0.662 nan 8.310 nan 0.000 0.533 199 G N 0.531 109.296 108.800 -0.058 0.000 2.168 199 G HA2 -0.192 3.773 3.960 0.007 0.000 0.197 199 G HA3 -0.192 3.773 3.960 0.007 0.000 0.197 199 G C -0.291 174.549 174.900 -0.100 0.000 0.997 199 G CA -0.145 44.904 45.100 -0.087 0.000 0.658 199 G HN 0.572 nan 8.290 nan 0.000 0.513 200 E N 1.333 121.490 120.200 -0.071 0.000 1.892 200 E HA 0.352 4.706 4.350 0.007 0.000 0.271 200 E C 1.881 178.444 176.600 -0.062 0.000 1.146 200 E CA 0.087 56.456 56.400 -0.051 0.000 1.096 200 E CB 0.669 30.357 29.700 -0.021 0.000 1.155 200 E HN 0.600 nan 8.360 nan 0.000 0.458 201 V N 0.401 120.238 119.914 -0.129 0.000 2.626 201 V HA -0.270 3.854 4.120 0.007 0.000 0.252 201 V C 1.840 177.925 176.094 -0.015 0.000 1.067 201 V CA 1.726 63.909 62.300 -0.195 0.000 1.081 201 V CB -0.580 30.932 31.823 -0.519 0.000 0.686 201 V HN 0.534 nan 8.190 nan 0.000 0.468 202 E N 0.975 121.242 120.200 0.112 0.000 2.267 202 E HA -0.220 4.134 4.350 0.007 0.000 0.197 202 E C 1.823 178.552 176.600 0.215 0.000 0.998 202 E CA 1.599 58.140 56.400 0.234 0.000 0.830 202 E CB -0.498 29.294 29.700 0.153 0.000 0.751 202 E HN 0.642 nan 8.360 nan 0.000 0.491 203 E N 0.628 120.903 120.200 0.125 0.000 2.435 203 E HA 0.058 4.412 4.350 0.007 0.000 0.195 203 E C 0.501 177.220 176.600 0.198 0.000 1.029 203 E CA 0.086 56.571 56.400 0.141 0.000 0.865 203 E CB -0.005 29.741 29.700 0.078 0.000 0.833 203 E HN 0.438 nan 8.360 nan 0.000 0.510 204 I N 2.939 123.573 120.570 0.107 0.000 2.683 204 I HA -0.122 4.052 4.170 0.007 0.000 0.286 204 I C 0.831 177.057 176.117 0.181 0.000 1.175 204 I CA 0.752 62.075 61.300 0.039 0.000 1.429 204 I CB 0.176 37.944 38.000 -0.386 0.000 1.371 204 I HN 0.028 nan 8.210 nan 0.000 0.569 205 E N 5.364 125.582 120.200 0.031 0.000 2.449 205 E HA 0.566 4.920 4.350 0.007 0.000 0.278 205 E C -1.232 175.142 176.600 -0.377 0.000 0.992 205 E CA -1.147 55.241 56.400 -0.021 0.000 0.807 205 E CB 2.081 31.856 29.700 0.125 0.000 1.350 205 E HN 0.409 nan 8.360 nan 0.000 0.462 206 N N 1.126 119.659 118.700 -0.278 0.000 2.976 206 N HA 0.010 4.754 4.740 0.007 0.000 0.249 206 N C -0.743 174.624 175.510 -0.239 0.000 1.258 206 N CA -0.343 52.496 53.050 -0.352 0.000 0.864 206 N CB 1.773 40.108 38.487 -0.253 0.000 1.551 206 N HN 0.421 nan 8.380 nan 0.000 0.607 207 V N 4.447 124.216 119.914 -0.241 0.000 2.594 207 V HA -0.092 4.032 4.120 0.007 0.000 0.253 207 V C 1.851 177.777 176.094 -0.279 0.000 1.069 207 V CA 1.687 63.864 62.300 -0.204 0.000 1.082 207 V CB -0.334 31.415 31.823 -0.122 0.000 0.680 207 V HN 0.662 nan 8.190 nan 0.000 0.469 208 L N 0.058 121.105 121.223 -0.292 0.000 2.141 208 L HA -0.009 4.335 4.340 0.007 0.000 0.209 208 L C 2.624 179.357 176.870 -0.228 0.000 1.094 208 L CA 1.444 56.090 54.840 -0.323 0.000 0.763 208 L CB -1.203 40.615 42.059 -0.401 0.000 0.908 208 L HN 0.464 nan 8.230 nan 0.000 0.437 209 G N -0.133 108.555 108.800 -0.186 0.000 2.402 209 G HA2 -0.234 3.730 3.960 0.007 0.000 0.216 209 G HA3 -0.234 3.730 3.960 0.007 0.000 0.216 209 G C 1.107 175.902 174.900 -0.175 0.000 1.162 209 G CA 0.720 45.736 45.100 -0.139 0.000 0.777 209 G HN 0.279 nan 8.290 nan 0.000 0.539 210 D N 0.784 121.064 120.400 -0.201 0.000 2.116 210 D HA -0.114 4.531 4.640 0.007 0.000 0.193 210 D C 2.492 178.668 176.300 -0.207 0.000 0.998 210 D CA 0.734 54.605 54.000 -0.215 0.000 0.836 210 D CB -0.230 40.459 40.800 -0.185 0.000 0.951 210 D HN 0.386 nan 8.370 nan 0.000 0.449 211 I N 0.952 121.381 120.570 -0.235 0.000 2.233 211 I HA -0.196 3.979 4.170 0.007 0.000 0.243 211 I C 2.484 178.506 176.117 -0.158 0.000 1.093 211 I CA 0.877 62.043 61.300 -0.223 0.000 1.380 211 I CB -0.222 37.602 38.000 -0.293 0.000 1.067 211 I HN -0.085 nan 8.210 nan 0.000 0.413 212 A N 0.937 123.690 122.820 -0.111 0.000 1.940 212 A HA -0.234 4.090 4.320 0.007 0.000 0.219 212 A C 2.361 179.960 177.584 0.026 0.000 1.176 212 A CA 1.636 53.686 52.037 0.021 0.000 0.631 212 A CB -0.623 18.408 19.000 0.052 0.000 0.814 212 A HN 0.333 nan 8.150 nan 0.000 0.446 213 R N -0.533 119.925 120.500 -0.069 0.000 2.120 213 R HA -0.112 4.233 4.340 0.007 0.000 0.234 213 R C 2.066 178.315 176.300 -0.084 0.000 1.123 213 R CA 1.544 57.591 56.100 -0.088 0.000 0.975 213 R CB -0.205 29.974 30.300 -0.202 0.000 0.866 213 R HN 0.709 nan 8.270 nan 0.000 0.446 214 E N 0.415 120.547 120.200 -0.113 0.000 2.033 214 E HA -0.090 4.264 4.350 0.007 0.000 0.189 214 E C 2.006 178.516 176.600 -0.150 0.000 0.979 214 E CA 0.792 57.123 56.400 -0.115 0.000 0.802 214 E CB 0.028 29.658 29.700 -0.116 0.000 0.763 214 E HN 0.230 nan 8.360 nan 0.000 0.449 215 L N -0.058 121.022 121.223 -0.238 0.000 2.083 215 L HA -0.125 4.220 4.340 0.007 0.000 0.209 215 L C 0.354 176.880 176.870 -0.574 0.000 1.083 215 L CA 0.899 55.460 54.840 -0.465 0.000 0.752 215 L CB -0.046 41.600 42.059 -0.687 0.000 0.899 215 L HN 0.156 nan 8.230 nan 0.000 0.433 216 Y N -1.593 118.682 120.300 -0.041 0.000 2.686 216 Y HA 0.295 4.849 4.550 0.007 0.000 0.331 216 Y C -1.746 174.138 175.900 -0.026 0.000 0.996 216 Y CA -2.585 55.499 58.100 -0.027 0.000 1.293 216 Y CB 0.350 38.794 38.460 -0.026 0.000 1.092 216 Y HN -0.130 nan 8.280 nan 0.000 0.524 217 P HA -0.232 nan 4.420 nan 0.000 0.217 217 P C 1.500 178.846 177.300 0.077 0.000 1.148 217 P CA 1.497 64.630 63.100 0.055 0.000 0.828 217 P CB 0.498 32.224 31.700 0.043 0.000 0.783 218 E N -0.452 119.810 120.200 0.103 0.000 2.153 218 E HA -0.156 4.198 4.350 0.007 0.000 0.194 218 E C 1.858 178.477 176.600 0.032 0.000 0.988 218 E CA 0.781 57.243 56.400 0.104 0.000 0.811 218 E CB -0.407 29.369 29.700 0.128 0.000 0.746 218 E HN 0.209 nan 8.360 nan 0.000 0.466 219 I N 1.073 121.658 120.570 0.025 0.000 2.208 219 I HA -0.285 3.889 4.170 0.007 0.000 0.245 219 I C 2.380 178.495 176.117 -0.004 0.000 1.097 219 I CA 1.127 62.413 61.300 -0.023 0.000 1.363 219 I CB -0.394 37.614 38.000 0.013 0.000 1.051 219 I HN 0.131 nan 8.210 nan 0.000 0.413 220 N N 0.913 119.622 118.700 0.014 0.000 2.166 220 N HA -0.239 4.505 4.740 0.007 0.000 0.186 220 N C 1.791 177.358 175.510 0.094 0.000 1.019 220 N CA 1.312 54.376 53.050 0.023 0.000 0.856 220 N CB -0.057 38.419 38.487 -0.019 0.000 0.993 220 N HN 0.323 nan 8.380 nan 0.000 0.426 221 E N -0.419 119.836 120.200 0.092 0.000 2.058 221 E HA -0.165 4.189 4.350 0.007 0.000 0.194 221 E C 1.701 178.389 176.600 0.146 0.000 0.997 221 E CA 1.448 57.944 56.400 0.158 0.000 0.801 221 E CB -0.005 29.824 29.700 0.215 0.000 0.746 221 E HN 0.172 nan 8.360 nan 0.000 0.450 222 V N 0.461 120.316 119.914 -0.098 0.000 2.343 222 V HA -0.263 3.861 4.120 0.007 0.000 0.247 222 V C 2.104 178.146 176.094 -0.087 0.000 1.051 222 V CA 2.099 64.151 62.300 -0.415 0.000 1.036 222 V CB -0.766 30.619 31.823 -0.731 0.000 0.654 222 V HN 0.409 nan 8.190 nan 0.000 0.451 223 Y N 1.204 121.430 120.300 -0.124 0.000 2.097 223 Y HA -0.257 4.298 4.550 0.007 0.000 0.282 223 Y C 2.807 178.687 175.900 -0.034 0.000 1.152 223 Y CA 1.839 59.885 58.100 -0.091 0.000 1.136 223 Y CB -0.093 38.312 38.460 -0.092 0.000 0.975 223 Y HN 0.038 nan 8.280 nan 0.000 0.498 224 R N -0.529 120.113 120.500 0.237 0.000 2.120 224 R HA -0.186 4.158 4.340 0.007 0.000 0.234 224 R C 2.216 178.598 176.300 0.136 0.000 1.123 224 R CA 1.432 57.632 56.100 0.166 0.000 0.975 224 R CB -1.540 28.862 30.300 0.170 0.000 0.866 224 R HN 0.445 nan 8.270 nan 0.000 0.446 225 F N 0.993 120.981 119.950 0.064 0.000 2.134 225 F HA -0.178 4.353 4.527 0.007 0.000 0.299 225 F C 2.239 178.094 175.800 0.092 0.000 1.097 225 F CA 1.072 59.153 58.000 0.135 0.000 1.264 225 F CB -0.074 39.090 39.000 0.274 0.000 1.001 225 F HN -0.281 nan 8.300 nan 0.000 0.479 226 V N 0.184 120.132 119.914 0.057 0.000 2.407 226 V HA -0.289 3.835 4.120 0.007 0.000 0.248 226 V C 2.171 178.115 176.094 -0.250 0.000 1.055 226 V CA 2.174 64.353 62.300 -0.202 0.000 1.049 226 V CB -0.700 30.916 31.823 -0.344 0.000 0.662 226 V HN 0.345 nan 8.190 nan 0.000 0.455 227 E N -0.539 119.521 120.200 -0.234 0.000 2.051 227 E HA -0.279 4.076 4.350 0.007 0.000 0.192 227 E C 2.145 178.643 176.600 -0.169 0.000 0.991 227 E CA 1.825 58.101 56.400 -0.208 0.000 0.799 227 E CB -0.359 29.249 29.700 -0.153 0.000 0.748 227 E HN 0.778 nan 8.360 nan 0.000 0.449 228 Y N 1.650 121.796 120.300 -0.257 0.000 2.193 228 Y HA -0.209 4.345 4.550 0.007 0.000 0.285 228 Y C 1.858 177.556 175.900 -0.336 0.000 1.166 228 Y CA 1.315 59.236 58.100 -0.299 0.000 1.181 228 Y CB -0.218 38.012 38.460 -0.383 0.000 0.976 228 Y HN -0.048 nan 8.280 nan 0.000 0.520 229 L N 0.032 120.985 121.223 -0.450 0.000 2.456 229 L HA 0.036 4.380 4.340 0.007 0.000 0.224 229 L C 1.773 178.351 176.870 -0.487 0.000 1.148 229 L CA 0.970 55.546 54.840 -0.439 0.000 0.825 229 L CB -0.782 41.193 42.059 -0.141 0.000 0.937 229 L HN 0.601 nan 8.230 nan 0.000 0.450 230 G N -0.781 107.726 108.800 -0.489 0.000 2.130 230 G HA2 -0.252 3.713 3.960 0.007 0.000 0.216 230 G HA3 -0.252 3.713 3.960 0.007 0.000 0.216 230 G C -0.134 174.309 174.900 -0.761 0.000 0.999 230 G CA -0.528 44.220 45.100 -0.588 0.000 0.686 230 G HN 0.159 nan 8.290 nan 0.000 0.515 231 F N -0.423 119.350 119.950 -0.295 0.000 2.556 231 F HA 0.731 5.262 4.527 0.007 0.000 0.327 231 F C 0.446 176.073 175.800 -0.289 0.000 1.059 231 F CA -1.466 56.387 58.000 -0.244 0.000 0.953 231 F CB 1.677 40.470 39.000 -0.345 0.000 1.227 231 F HN -0.049 nan 8.300 nan 0.000 0.478 232 K N 4.038 124.422 120.400 -0.027 0.000 2.316 232 K HA 0.358 4.683 4.320 0.007 0.000 0.289 232 K C -2.793 173.446 176.600 -0.602 0.000 1.070 232 K CA -1.933 54.163 56.287 -0.317 0.000 0.928 232 K CB 0.471 32.819 32.500 -0.254 0.000 1.039 232 K HN 0.096 nan 8.250 nan 0.000 0.480 233 P HA 0.327 nan 4.420 nan 0.000 0.281 233 P C -1.090 175.579 177.300 -1.053 0.000 1.249 233 P CA -0.304 62.301 63.100 -0.824 0.000 0.810 233 P CB 0.587 31.680 31.700 -1.012 0.000 1.008 234 F N -0.740 118.935 119.950 -0.460 0.000 2.599 234 F HA 0.465 4.997 4.527 0.007 0.000 0.311 234 F C -0.328 175.120 175.800 -0.585 0.000 1.076 234 F CA -1.051 56.615 58.000 -0.556 0.000 0.937 234 F CB 1.611 40.053 39.000 -0.929 0.000 1.282 234 F HN -0.080 nan 8.300 nan 0.000 0.460 235 V N 1.232 121.099 119.914 -0.078 0.000 2.417 235 V HA 0.445 4.569 4.120 0.007 0.000 0.291 235 V C -0.164 176.012 176.094 0.136 0.000 1.024 235 V CA -0.749 61.559 62.300 0.013 0.000 0.861 235 V CB 1.545 33.377 31.823 0.015 0.000 0.985 235 V HN 0.789 nan 8.190 nan 0.000 0.436 236 S N 3.892 119.740 115.700 0.246 0.000 2.545 236 S HA 0.611 5.086 4.470 0.007 0.000 0.275 236 S C 0.950 175.595 174.600 0.075 0.000 1.299 236 S CA 0.633 58.961 58.200 0.214 0.000 1.048 236 S CB 0.663 63.977 63.200 0.191 0.000 0.938 236 S HN 1.766 nan 8.310 nan 0.000 0.496 237 G N 3.682 112.500 108.800 0.031 0.000 2.634 237 G HA2 -0.315 3.649 3.960 0.007 0.000 0.309 237 G HA3 -0.315 3.649 3.960 0.007 0.000 0.309 237 G C 0.723 175.594 174.900 -0.050 0.000 1.265 237 G CA 0.700 45.803 45.100 0.005 0.000 0.998 237 G HN 1.813 nan 8.290 nan 0.000 0.551 238 S N 0.917 116.592 115.700 -0.042 0.000 2.622 238 S HA 0.545 5.019 4.470 0.007 0.000 0.236 238 S C 1.319 175.899 174.600 -0.033 0.000 0.956 238 S CA 0.815 58.965 58.200 -0.084 0.000 0.971 238 S CB -0.126 63.021 63.200 -0.088 0.000 0.782 238 S HN 2.755 nan 8.310 nan 0.000 0.468 239 G N 1.718 110.506 108.800 -0.021 0.000 2.728 239 G HA2 -0.197 3.767 3.960 0.007 0.000 0.294 239 G HA3 -0.197 3.767 3.960 0.007 0.000 0.294 239 G C 0.462 175.340 174.900 -0.038 0.000 1.342 239 G CA -0.206 44.880 45.100 -0.022 0.000 0.866 239 G HN 1.100 nan 8.290 nan 0.000 0.534 240 S N -1.659 114.001 115.700 -0.067 0.000 2.528 240 S HA 0.233 4.707 4.470 0.007 0.000 0.219 240 S C 1.144 175.713 174.600 -0.052 0.000 0.985 240 S CA 1.417 59.566 58.200 -0.085 0.000 0.914 240 S CB 0.004 63.125 63.200 -0.132 0.000 0.776 240 S HN 1.249 nan 8.310 nan 0.000 0.526 241 T N 3.073 117.620 114.554 -0.010 0.000 2.902 241 T HA 0.352 4.706 4.350 0.007 0.000 0.301 241 T C -0.242 174.483 174.700 0.041 0.000 1.012 241 T CA -0.115 61.993 62.100 0.014 0.000 1.151 241 T CB 0.915 69.818 68.868 0.058 0.000 0.946 241 T HN 0.116 nan 8.240 nan 0.000 0.542 242 V N 5.239 125.151 119.914 -0.004 0.000 2.435 242 V HA 0.544 4.668 4.120 0.007 0.000 0.290 242 V C -0.523 175.599 176.094 0.047 0.000 1.030 242 V CA -0.901 61.390 62.300 -0.016 0.000 0.881 242 V CB 0.684 32.464 31.823 -0.071 0.000 0.983 242 V HN 0.869 nan 8.190 nan 0.000 0.445 243 Y N 3.937 124.232 120.300 -0.009 0.000 2.570 243 Y HA 0.928 5.481 4.550 0.006 0.000 0.345 243 Y C -0.898 175.003 175.900 0.001 0.000 1.014 243 Y CA -1.984 56.053 58.100 -0.106 0.000 1.063 243 Y CB 1.751 40.070 38.460 -0.234 0.000 1.272 243 Y HN 0.573 nan 8.280 nan 0.000 0.477 244 F N -1.062 118.797 119.950 -0.152 0.000 2.662 244 F HA 0.714 5.245 4.527 0.007 0.000 0.312 244 F C -2.090 173.515 175.800 -0.326 0.000 1.113 244 F CA -2.125 55.749 58.000 -0.211 0.000 0.951 244 F CB 1.235 40.091 39.000 -0.240 0.000 1.344 244 F HN 0.304 nan 8.300 nan 0.000 0.462 245 F N 1.953 122.051 119.950 0.246 0.000 2.425 245 F HA 0.722 5.253 4.527 0.006 0.000 0.354 245 F C 0.631 176.476 175.800 0.074 0.000 1.162 245 F CA -0.332 57.734 58.000 0.110 0.000 1.250 245 F CB 0.683 39.806 39.000 0.204 0.000 1.579 245 F HN 0.958 nan 8.300 nan 0.000 0.589 246 G N 0.153 108.887 108.800 -0.109 0.000 2.349 246 G HA2 0.471 4.435 3.960 0.007 0.000 0.294 246 G HA3 0.471 4.435 3.960 0.007 0.000 0.294 246 G C -0.963 173.778 174.900 -0.266 0.000 1.380 246 G CA -0.390 44.636 45.100 -0.123 0.000 0.811 246 G HN 0.631 nan 8.290 nan 0.000 0.519 247 G N -1.096 107.677 108.800 -0.044 0.000 2.502 247 G HA2 0.725 4.689 3.960 0.007 0.000 0.305 247 G HA3 0.725 4.689 3.960 0.007 0.000 0.305 247 G C 0.191 175.146 174.900 0.092 0.000 1.190 247 G CA 0.454 45.544 45.100 -0.016 0.000 0.933 247 G HN 1.612 nan 8.290 nan 0.000 0.503 248 A N 0.660 123.529 122.820 0.080 0.000 2.309 248 A HA 0.594 4.919 4.320 0.007 0.000 0.290 248 A C 0.884 178.568 177.584 0.166 0.000 1.206 248 A CA -0.045 52.097 52.037 0.175 0.000 0.850 248 A CB 0.029 19.098 19.000 0.115 0.000 1.118 248 A HN 1.416 nan 8.150 nan 0.000 0.523 249 S N 2.183 118.008 115.700 0.207 0.000 2.624 249 S HA 0.224 4.698 4.470 0.007 0.000 0.263 249 S C 0.675 175.365 174.600 0.150 0.000 1.287 249 S CA -0.358 57.942 58.200 0.167 0.000 0.990 249 S CB 0.674 63.977 63.200 0.172 0.000 0.950 249 S HN 0.634 nan 8.310 nan 0.000 0.561 250 E N 0.848 121.118 120.200 0.117 0.000 2.160 250 E HA -0.188 4.166 4.350 0.007 0.000 0.195 250 E C 1.811 178.485 176.600 0.124 0.000 0.991 250 E CA 1.467 57.928 56.400 0.101 0.000 0.810 250 E CB -0.408 29.337 29.700 0.075 0.000 0.742 250 E HN 0.925 nan 8.360 nan 0.000 0.466 251 E N 0.377 120.673 120.200 0.160 0.000 2.051 251 E HA -0.182 4.173 4.350 0.007 0.000 0.192 251 E C 2.167 178.951 176.600 0.307 0.000 0.991 251 E CA 0.694 57.226 56.400 0.221 0.000 0.799 251 E CB -0.065 29.783 29.700 0.247 0.000 0.748 251 E HN 0.106 nan 8.360 nan 0.000 0.449 252 L N 1.585 123.024 121.223 0.360 0.000 2.012 252 L HA -0.188 4.157 4.340 0.007 0.000 0.210 252 L C 2.023 179.017 176.870 0.207 0.000 1.073 252 L CA 1.974 57.056 54.840 0.403 0.000 0.748 252 L CB -0.374 41.932 42.059 0.413 0.000 0.891 252 L HN -0.010 nan 8.230 nan 0.000 0.431 253 K N -0.528 119.966 120.400 0.158 0.000 2.103 253 K HA -0.254 4.071 4.320 0.007 0.000 0.207 253 K C 2.163 178.780 176.600 0.028 0.000 1.048 253 K CA 1.705 58.046 56.287 0.089 0.000 0.930 253 K CB -0.215 32.331 32.500 0.077 0.000 0.716 253 K HN 0.168 nan 8.250 nan 0.000 0.444 254 K N 1.386 121.803 120.400 0.029 0.000 2.002 254 K HA -0.096 4.228 4.320 0.007 0.000 0.209 254 K C 1.946 178.471 176.600 -0.125 0.000 1.048 254 K CA 1.670 57.944 56.287 -0.022 0.000 0.930 254 K CB -0.539 31.970 32.500 0.016 0.000 0.714 254 K HN 0.098 nan 8.250 nan 0.000 0.438 255 A N 0.739 123.455 122.820 -0.173 0.000 1.892 255 A HA -0.140 4.184 4.320 0.007 0.000 0.218 255 A C 2.423 179.588 177.584 -0.699 0.000 1.188 255 A CA 2.479 54.212 52.037 -0.506 0.000 0.631 255 A CB -1.300 17.199 19.000 -0.834 0.000 0.822 255 A HN 0.490 nan 8.150 nan 0.000 0.447 256 A N -0.700 121.888 122.820 -0.387 0.000 1.883 256 A HA -0.182 4.142 4.320 0.007 0.000 0.217 256 A C 2.191 179.637 177.584 -0.230 0.000 1.186 256 A CA 1.990 53.888 52.037 -0.232 0.000 0.624 256 A CB -0.467 18.604 19.000 0.119 0.000 0.822 256 A HN 0.360 nan 8.150 nan 0.000 0.444 257 K N -0.917 119.395 120.400 -0.147 0.000 2.063 257 K HA -0.120 4.204 4.320 0.007 0.000 0.208 257 K C 2.011 178.515 176.600 -0.160 0.000 1.048 257 K CA 1.589 57.810 56.287 -0.109 0.000 0.928 257 K CB -0.345 32.115 32.500 -0.067 0.000 0.713 257 K HN 0.415 nan 8.250 nan 0.000 0.442 258 M N -0.074 119.389 119.600 -0.228 0.000 2.175 258 M HA -0.111 4.373 4.480 0.007 0.000 0.264 258 M C 1.793 177.916 176.300 -0.295 0.000 1.063 258 M CA 1.522 56.682 55.300 -0.234 0.000 1.119 258 M CB -0.576 31.878 32.600 -0.243 0.000 1.377 258 M HN 0.067 nan 8.290 nan 0.000 0.415 259 R N -0.938 119.270 120.500 -0.487 0.000 2.308 259 R HA 0.259 4.603 4.340 0.007 0.000 0.202 259 R C 1.005 177.094 176.300 -0.353 0.000 0.898 259 R CA 0.583 56.341 56.100 -0.570 0.000 1.046 259 R CB 0.307 29.902 30.300 -1.176 0.000 1.026 259 R HN 0.519 nan 8.270 nan 0.000 0.512 260 G N 0.366 109.022 108.800 -0.240 0.000 2.149 260 G HA2 -0.182 3.782 3.960 0.007 0.000 0.235 260 G HA3 -0.182 3.782 3.960 0.007 0.000 0.235 260 G C -0.567 174.417 174.900 0.141 0.000 1.018 260 G CA -0.420 44.660 45.100 -0.033 0.000 0.728 260 G HN 0.085 nan 8.290 nan 0.000 0.508 261 W N 0.400 121.675 121.300 -0.042 0.000 2.251 261 W HA 0.638 5.304 4.660 0.009 0.000 0.329 261 W C 0.667 177.173 176.519 -0.022 0.000 1.234 261 W CA -1.558 55.766 57.345 -0.035 0.000 1.228 261 W CB 0.704 30.133 29.460 -0.053 0.000 1.135 261 W HN 0.174 nan 8.180 nan 0.000 0.576 262 K N 1.588 122.116 120.400 0.212 0.000 2.211 262 K HA 0.492 4.816 4.320 0.007 0.000 0.275 262 K C -1.183 175.460 176.600 0.070 0.000 1.024 262 K CA -0.381 55.975 56.287 0.114 0.000 0.887 262 K CB 1.038 33.590 32.500 0.088 0.000 1.084 262 K HN 0.248 nan 8.250 nan 0.000 0.463 263 V N 5.144 125.086 119.914 0.046 0.000 2.370 263 V HA 0.302 4.426 4.120 0.007 0.000 0.283 263 V C -0.727 175.310 176.094 -0.096 0.000 1.023 263 V CA -0.821 61.482 62.300 0.004 0.000 0.857 263 V CB 1.590 33.453 31.823 0.067 0.000 0.985 263 V HN 0.514 nan 8.190 nan 0.000 0.443 264 V N 4.748 124.536 119.914 -0.209 0.000 2.376 264 V HA 0.407 4.532 4.120 0.007 0.000 0.287 264 V C -0.088 175.825 176.094 -0.302 0.000 1.015 264 V CA -0.710 61.386 62.300 -0.338 0.000 0.834 264 V CB 1.561 32.953 31.823 -0.718 0.000 1.001 264 V HN 0.871 nan 8.190 nan 0.000 0.428 265 E N 5.419 125.492 120.200 -0.212 0.000 2.115 265 E HA 0.613 4.967 4.350 0.007 0.000 0.282 265 E C -1.003 175.502 176.600 -0.158 0.000 0.987 265 E CA -0.259 56.029 56.400 -0.186 0.000 0.797 265 E CB 1.575 31.208 29.700 -0.112 0.000 1.086 265 E HN 0.534 nan 8.360 nan 0.000 0.397 266 L N 2.099 123.215 121.223 -0.178 0.000 2.279 266 L HA 0.545 4.889 4.340 0.007 0.000 0.262 266 L C -0.361 176.461 176.870 -0.080 0.000 1.019 266 L CA -1.024 53.743 54.840 -0.121 0.000 0.823 266 L CB 1.886 43.857 42.059 -0.148 0.000 1.358 266 L HN 0.385 nan 8.230 nan 0.000 0.432 267 E N 0.767 120.947 120.200 -0.033 0.000 2.218 267 E HA 0.544 4.899 4.350 0.007 0.000 0.263 267 E C -1.312 175.296 176.600 0.013 0.000 0.879 267 E CA -0.325 56.073 56.400 -0.004 0.000 0.762 267 E CB 1.513 31.220 29.700 0.012 0.000 1.166 267 E HN 0.367 nan 8.360 nan 0.000 0.415 268 L N 0.000 121.240 121.223 0.029 0.000 2.949 268 L HA 0.000 4.344 4.340 0.007 0.000 0.249 268 L CA 0.000 54.864 54.840 0.040 0.000 0.813 268 L CB 0.000 42.098 42.059 0.065 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502