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 2igs_1_D DATA FIRST_RESID 4 DATA SEQUENCE INIYQNPGQS LANIYKGFAR QcNPGFVFPE AQTIEAWDIP LRLHPEFIPG DATA SEQUENCE GDISKADQQY STLLAQEIAN GVTIGFRXVN EKERVcNVEI LPLLTSXAQN DATA SEQUENCE LDRIKARFGS GYLDRFKGSP NVYPTDVGFS TDASGGISQE SGLLVSYGVN DATA SEQUENCE LRTLTPGTWQ AXTLPEDIKA LVGPGVGLRL DAPNFSDVFN TIKSGLRYTT DATA SEQUENCE AVTLLLAYFA AIG 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.149 176.117 0.053 0.000 1.063 4 I CA 0.000 61.334 61.300 0.056 0.000 1.566 4 I CB 0.000 38.032 38.000 0.054 0.000 1.214 5 N N 2.667 121.406 118.700 0.065 0.000 2.774 5 N HA 0.520 5.261 4.740 0.001 0.000 0.264 5 N C -0.056 175.437 175.510 -0.029 0.000 1.415 5 N CA -0.728 52.347 53.050 0.042 0.000 0.815 5 N CB 2.546 41.105 38.487 0.120 0.000 1.514 5 N HN 0.966 nan 8.380 nan 0.000 0.523 6 I N 1.010 121.448 120.570 -0.219 0.000 2.454 6 I HA -0.223 3.947 4.170 0.001 0.000 0.254 6 I C 0.839 176.665 176.117 -0.486 0.000 1.156 6 I CA 1.402 62.441 61.300 -0.435 0.000 1.433 6 I CB 0.038 37.677 38.000 -0.601 0.000 1.082 6 I HN 0.511 nan 8.210 nan 0.000 0.432 7 Y N 0.680 120.995 120.300 0.026 0.000 2.130 7 Y HA -0.213 4.338 4.550 0.001 0.000 0.287 7 Y C 2.659 178.734 175.900 0.290 0.000 1.124 7 Y CA 1.373 59.565 58.100 0.154 0.000 1.118 7 Y CB -0.875 37.666 38.460 0.136 0.000 0.994 7 Y HN 0.273 nan 8.280 nan 0.000 0.497 8 Q N -0.205 119.783 119.800 0.314 0.000 2.398 8 Q HA 0.028 4.368 4.340 0.001 0.000 0.204 8 Q C -0.375 175.739 176.000 0.190 0.000 0.932 8 Q CA 0.835 56.784 55.803 0.243 0.000 0.916 8 Q CB -0.080 28.768 28.738 0.183 0.000 1.024 8 Q HN 0.455 nan 8.270 nan 0.000 0.504 9 N N 2.108 120.896 118.700 0.147 0.000 2.696 9 N HA 0.181 4.921 4.740 0.001 0.000 0.308 9 N C -2.193 173.380 175.510 0.104 0.000 1.915 9 N CA -1.062 52.063 53.050 0.125 0.000 0.906 9 N CB 1.528 40.073 38.487 0.097 0.000 1.284 9 N HN 0.141 nan 8.380 nan 0.000 0.488 10 P HA -0.097 nan 4.420 nan 0.000 0.215 10 P C 1.570 178.982 177.300 0.186 0.000 1.157 10 P CA 1.196 64.337 63.100 0.068 0.000 0.863 10 P CB 0.325 32.115 31.700 0.149 0.000 0.787 11 G N 0.156 109.139 108.800 0.305 0.000 2.446 11 G HA2 -0.291 3.670 3.960 0.001 0.000 0.217 11 G HA3 -0.291 3.670 3.960 0.001 0.000 0.217 11 G C 1.811 176.904 174.900 0.322 0.000 1.168 11 G CA 0.970 46.306 45.100 0.393 0.000 0.771 11 G HN 0.321 nan 8.290 nan 0.000 0.551 12 Q N 0.205 120.136 119.800 0.218 0.000 2.046 12 Q HA -0.074 4.267 4.340 0.001 0.000 0.200 12 Q C 2.885 178.973 176.000 0.147 0.000 0.975 12 Q CA 1.750 57.658 55.803 0.175 0.000 0.836 12 Q CB -0.125 28.688 28.738 0.126 0.000 0.896 12 Q HN 0.443 nan 8.270 nan 0.000 0.428 13 S N 0.544 116.302 115.700 0.096 0.000 2.370 13 S HA -0.162 4.309 4.470 0.001 0.000 0.226 13 S C 1.856 176.499 174.600 0.071 0.000 1.033 13 S CA 1.267 59.489 58.200 0.036 0.000 1.011 13 S CB -0.297 62.876 63.200 -0.046 0.000 0.852 13 S HN 0.335 nan 8.310 nan 0.000 0.457 14 L N 1.038 122.346 121.223 0.141 0.000 2.072 14 L HA -0.029 4.311 4.340 0.001 0.000 0.205 14 L C 2.827 180.015 176.870 0.531 0.000 1.079 14 L CA 1.036 56.018 54.840 0.236 0.000 0.752 14 L CB -0.709 41.389 42.059 0.066 0.000 0.906 14 L HN 0.319 nan 8.230 nan 0.000 0.436 15 A N 0.391 123.558 122.820 0.578 0.000 1.940 15 A HA -0.261 4.060 4.320 0.001 0.000 0.219 15 A C 2.000 179.782 177.584 0.330 0.000 1.176 15 A CA 2.235 54.645 52.037 0.622 0.000 0.631 15 A CB -0.906 18.402 19.000 0.513 0.000 0.814 15 A HN 0.541 nan 8.150 nan 0.000 0.446 16 N N -0.349 118.444 118.700 0.153 0.000 2.069 16 N HA -0.139 4.601 4.740 0.001 0.000 0.191 16 N C 1.649 177.067 175.510 -0.152 0.000 1.031 16 N CA 1.575 54.606 53.050 -0.031 0.000 0.852 16 N CB -0.332 38.140 38.487 -0.024 0.000 1.018 16 N HN 0.520 nan 8.380 nan 0.000 0.423 17 I N -0.057 120.435 120.570 -0.130 0.000 2.179 17 I HA -0.281 3.889 4.170 0.001 0.000 0.242 17 I C 1.562 177.270 176.117 -0.682 0.000 1.088 17 I CA 1.266 62.315 61.300 -0.419 0.000 1.357 17 I CB -0.285 37.501 38.000 -0.356 0.000 1.051 17 I HN 0.188 nan 8.210 nan 0.000 0.409 18 Y N 0.696 120.899 120.300 -0.162 0.000 2.373 18 Y HA -0.183 4.368 4.550 0.001 0.000 0.293 18 Y C 2.543 178.373 175.900 -0.116 0.000 1.129 18 Y CA 1.240 59.388 58.100 0.080 0.000 1.226 18 Y CB -0.298 38.481 38.460 0.533 0.000 1.000 18 Y HN 0.066 nan 8.280 nan 0.000 0.549 19 K N 0.093 120.189 120.400 -0.508 0.000 2.097 19 K HA -0.132 4.188 4.320 0.001 0.000 0.206 19 K C 2.316 178.665 176.600 -0.418 0.000 1.049 19 K CA 1.278 56.954 56.287 -1.017 0.000 0.933 19 K CB -0.517 31.299 32.500 -1.139 0.000 0.717 19 K HN 0.391 nan 8.250 nan 0.000 0.442 20 G N 0.590 109.166 108.800 -0.374 0.000 2.404 20 G HA2 -0.207 3.754 3.960 0.001 0.000 0.215 20 G HA3 -0.207 3.754 3.960 0.001 0.000 0.215 20 G C 1.181 175.999 174.900 -0.136 0.000 1.174 20 G CA 0.472 45.401 45.100 -0.286 0.000 0.780 20 G HN 0.200 nan 8.290 nan 0.000 0.537 21 F N 1.950 121.825 119.950 -0.125 0.000 2.095 21 F HA 0.010 4.537 4.527 0.001 0.000 0.298 21 F C 3.065 178.835 175.800 -0.051 0.000 1.104 21 F CA 0.426 58.366 58.000 -0.100 0.000 1.232 21 F CB -1.110 37.804 39.000 -0.144 0.000 0.987 21 F HN 0.261 nan 8.300 nan 0.000 0.475 22 A N -0.099 122.826 122.820 0.175 0.000 1.933 22 A HA -0.220 4.101 4.320 0.001 0.000 0.218 22 A C 2.337 179.983 177.584 0.103 0.000 1.175 22 A CA 1.804 53.903 52.037 0.103 0.000 0.628 22 A CB -0.846 18.296 19.000 0.238 0.000 0.814 22 A HN 0.348 nan 8.150 nan 0.000 0.444 23 R N -0.320 120.225 120.500 0.076 0.000 2.115 23 R HA -0.124 4.216 4.340 0.001 0.000 0.230 23 R C 2.172 178.504 176.300 0.055 0.000 1.111 23 R CA 1.681 57.820 56.100 0.065 0.000 0.976 23 R CB -0.323 29.986 30.300 0.014 0.000 0.870 23 R HN 0.669 nan 8.270 nan 0.000 0.445 24 Q N -0.476 119.357 119.800 0.055 0.000 2.079 24 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 24 Q C 2.363 178.384 176.000 0.035 0.000 0.974 24 Q CA 1.658 57.490 55.803 0.048 0.000 0.840 24 Q CB -0.064 28.718 28.738 0.072 0.000 0.898 24 Q HN 0.430 nan 8.270 nan 0.000 0.430 25 c N 0.294 118.914 118.600 0.033 0.000 2.436 25 c HA -0.069 4.502 4.570 0.001 0.000 0.277 25 c C 1.138 175.242 174.090 0.023 0.000 1.241 25 c CA 0.499 56.829 56.329 0.003 0.000 1.721 25 c CB -0.807 41.675 42.510 -0.045 0.000 2.043 25 c HN 0.489 nan 8.230 nan 0.000 0.472 26 N N -1.186 117.551 118.700 0.061 0.000 2.616 26 N HA 0.203 4.944 4.740 0.001 0.000 0.281 26 N C -2.590 173.014 175.510 0.156 0.000 1.145 26 N CA -0.799 52.316 53.050 0.109 0.000 0.919 26 N CB 1.668 40.246 38.487 0.150 0.000 1.509 26 N HN -0.133 nan 8.380 nan 0.000 0.537 27 P HA 0.033 nan 4.420 nan 0.000 0.225 27 P C 1.020 178.392 177.300 0.120 0.000 1.148 27 P CA 0.789 63.952 63.100 0.105 0.000 0.779 27 P CB 0.248 31.987 31.700 0.065 0.000 0.780 28 G N -1.565 107.312 108.800 0.129 0.000 2.838 28 G HA2 -0.073 3.888 3.960 0.001 0.000 0.210 28 G HA3 -0.073 3.888 3.960 0.001 0.000 0.210 28 G C 0.070 175.053 174.900 0.139 0.000 1.153 28 G CA -0.288 44.877 45.100 0.109 0.000 0.778 28 G HN 0.206 nan 8.290 nan 0.000 0.539 29 F N 2.349 122.339 119.950 0.067 0.000 2.571 29 F HA 0.318 4.845 4.527 0.001 0.000 0.384 29 F C 0.304 176.168 175.800 0.108 0.000 1.058 29 F CA -0.591 57.460 58.000 0.085 0.000 1.200 29 F CB 0.866 39.931 39.000 0.108 0.000 1.077 29 F HN -0.197 nan 8.300 nan 0.000 0.558 30 V N 9.228 128.820 119.914 -0.537 0.000 2.387 30 V HA -0.035 4.086 4.120 0.001 0.000 0.260 30 V C 0.094 175.907 176.094 -0.469 0.000 1.054 30 V CA -0.389 61.702 62.300 -0.350 0.000 0.967 30 V CB -0.378 31.285 31.823 -0.267 0.000 1.036 30 V HN 0.645 nan 8.190 nan 0.000 0.481 31 F N 9.173 129.038 119.950 -0.141 0.000 2.533 31 F HA 0.317 4.844 4.527 0.001 0.000 0.378 31 F C -1.359 174.429 175.800 -0.019 0.000 1.070 31 F CA -1.855 56.182 58.000 0.062 0.000 1.172 31 F CB 0.897 40.003 39.000 0.178 0.000 1.085 31 F HN 0.380 nan 8.300 nan 0.000 0.552 32 P HA 0.066 nan 4.420 nan 0.000 0.247 32 P C 0.049 177.027 177.300 -0.537 0.000 1.756 32 P CA 0.106 62.946 63.100 -0.435 0.000 1.117 32 P CB 0.851 32.332 31.700 -0.365 0.000 1.869 33 E N 2.558 122.612 120.200 -0.243 0.000 2.046 33 E HA -0.132 4.218 4.350 0.001 0.000 0.190 33 E C 1.875 178.462 176.600 -0.021 0.000 0.982 33 E CA 0.980 57.373 56.400 -0.011 0.000 0.800 33 E CB -0.104 29.766 29.700 0.284 0.000 0.756 33 E HN 0.364 nan 8.360 nan 0.000 0.449 34 A N 0.812 123.616 122.820 -0.026 0.000 1.892 34 A HA -0.289 4.032 4.320 0.001 0.000 0.218 34 A C 2.078 179.629 177.584 -0.055 0.000 1.188 34 A CA 1.983 54.010 52.037 -0.016 0.000 0.631 34 A CB -0.645 18.347 19.000 -0.013 0.000 0.822 34 A HN 0.253 nan 8.150 nan 0.000 0.447 35 Q N -0.850 118.875 119.800 -0.125 0.000 2.119 35 Q HA -0.060 4.280 4.340 0.001 0.000 0.201 35 Q C 2.200 178.056 176.000 -0.240 0.000 0.972 35 Q CA 1.996 57.703 55.803 -0.161 0.000 0.847 35 Q CB -0.544 28.080 28.738 -0.190 0.000 0.903 35 Q HN 0.686 nan 8.270 nan 0.000 0.433 36 T N 0.603 114.961 114.554 -0.327 0.000 2.737 36 T HA -0.073 4.278 4.350 0.001 0.000 0.265 36 T C 1.793 176.333 174.700 -0.267 0.000 1.038 36 T CA 1.110 62.911 62.100 -0.498 0.000 1.144 36 T CB -0.241 68.336 68.868 -0.485 0.000 0.866 36 T HN 0.176 nan 8.240 nan 0.000 0.434 37 I N 0.996 121.555 120.570 -0.019 0.000 2.127 37 I HA -0.194 3.976 4.170 0.001 0.000 0.241 37 I C 2.763 178.955 176.117 0.125 0.000 1.075 37 I CA 1.551 62.929 61.300 0.130 0.000 1.334 37 I CB -0.444 37.637 38.000 0.135 0.000 1.040 37 I HN 0.326 nan 8.210 nan 0.000 0.405 38 E N 1.234 121.474 120.200 0.066 0.000 2.070 38 E HA -0.287 4.064 4.350 0.001 0.000 0.197 38 E C 2.230 178.911 176.600 0.134 0.000 1.004 38 E CA 1.660 58.123 56.400 0.105 0.000 0.805 38 E CB -0.076 29.677 29.700 0.088 0.000 0.744 38 E HN 0.500 nan 8.360 nan 0.000 0.451 39 A N 0.276 123.106 122.820 0.017 0.000 1.930 39 A HA -0.149 4.172 4.320 0.001 0.000 0.217 39 A C 1.625 179.327 177.584 0.196 0.000 1.175 39 A CA 1.139 53.182 52.037 0.010 0.000 0.627 39 A CB -0.728 18.126 19.000 -0.245 0.000 0.815 39 A HN 0.502 nan 8.150 nan 0.000 0.443 40 W N 0.151 121.553 121.300 0.170 0.000 3.139 40 W HA 0.156 4.816 4.660 0.001 0.000 0.260 40 W C 0.578 177.305 176.519 0.348 0.000 1.312 40 W CA 0.173 57.680 57.345 0.270 0.000 1.606 40 W CB -0.412 29.213 29.460 0.275 0.000 1.118 40 W HN 0.351 nan 8.180 nan 0.000 0.675 41 D N -0.193 120.474 120.400 0.445 0.000 2.348 41 D HA 0.004 4.644 4.640 0.001 0.000 0.211 41 D C 2.217 178.699 176.300 0.304 0.000 0.998 41 D CA 0.399 54.614 54.000 0.359 0.000 0.873 41 D CB -0.027 40.923 40.800 0.250 0.000 0.925 41 D HN 0.099 nan 8.370 nan 0.000 0.524 42 I N 1.603 122.347 120.570 0.289 0.000 2.091 42 I HA -0.283 3.887 4.170 0.001 0.000 0.240 42 I C -0.643 175.584 176.117 0.184 0.000 1.046 42 I CA 1.612 63.048 61.300 0.226 0.000 1.306 42 I CB -1.149 37.000 38.000 0.249 0.000 1.018 42 I HN 0.041 nan 8.210 nan 0.000 0.404 43 P HA -0.189 nan 4.420 nan 0.000 0.215 43 P C 1.784 179.263 177.300 0.299 0.000 1.153 43 P CA 1.258 64.590 63.100 0.386 0.000 0.853 43 P CB 0.025 32.041 31.700 0.528 0.000 0.788 44 L N -0.926 120.494 121.223 0.329 0.000 2.109 44 L HA -0.061 4.280 4.340 0.001 0.000 0.207 44 L C 2.314 179.181 176.870 -0.005 0.000 1.086 44 L CA 1.740 56.679 54.840 0.165 0.000 0.760 44 L CB -0.669 41.546 42.059 0.260 0.000 0.910 44 L HN -0.221 nan 8.230 nan 0.000 0.437 45 R N -0.327 120.181 120.500 0.013 0.000 2.083 45 R HA -0.120 4.221 4.340 0.001 0.000 0.237 45 R C 2.235 178.410 176.300 -0.208 0.000 1.137 45 R CA 1.764 57.819 56.100 -0.074 0.000 0.951 45 R CB -1.029 29.241 30.300 -0.050 0.000 0.851 45 R HN 0.410 nan 8.270 nan 0.000 0.434 46 L N -0.227 120.827 121.223 -0.282 0.000 2.201 46 L HA -0.117 4.224 4.340 0.001 0.000 0.212 46 L C 0.588 176.936 176.870 -0.871 0.000 1.105 46 L CA 1.030 55.538 54.840 -0.553 0.000 0.775 46 L CB -0.187 41.474 42.059 -0.663 0.000 0.913 46 L HN 0.196 nan 8.230 nan 0.000 0.440 47 H N -1.441 117.318 119.070 -0.518 0.000 2.488 47 H HA 0.199 4.756 4.556 0.001 0.000 0.237 47 H C -1.867 173.072 175.328 -0.649 0.000 1.395 47 H CA -1.493 54.080 56.048 -0.792 0.000 1.491 47 H CB 1.067 29.838 29.762 -1.651 0.000 1.567 47 H HN -0.042 nan 8.280 nan 0.000 0.508 48 P HA -0.124 nan 4.420 nan 0.000 0.220 48 P C 1.079 178.326 177.300 -0.088 0.000 1.148 48 P CA 0.984 63.999 63.100 -0.142 0.000 0.803 48 P CB 0.469 32.107 31.700 -0.103 0.000 0.782 49 E N -1.213 118.922 120.200 -0.109 0.000 2.331 49 E HA -0.175 4.175 4.350 0.001 0.000 0.199 49 E C 1.366 178.037 176.600 0.118 0.000 1.008 49 E CA 0.805 57.201 56.400 -0.007 0.000 0.843 49 E CB -1.223 28.474 29.700 -0.005 0.000 0.761 49 E HN 0.197 nan 8.360 nan 0.000 0.507 50 F N 0.729 120.652 119.950 -0.045 0.000 2.192 50 F HA -0.087 4.440 4.527 0.001 0.000 0.301 50 F C 0.979 176.775 175.800 -0.006 0.000 1.079 50 F CA 0.460 58.403 58.000 -0.095 0.000 1.303 50 F CB -0.104 38.602 39.000 -0.490 0.000 1.024 50 F HN 0.018 nan 8.300 nan 0.000 0.494 51 I N 1.492 122.173 120.570 0.186 0.000 2.555 51 I HA 0.241 4.411 4.170 0.001 0.000 0.275 51 I C -2.556 173.621 176.117 0.100 0.000 1.082 51 I CA -2.316 59.078 61.300 0.158 0.000 1.167 51 I CB 0.347 38.452 38.000 0.176 0.000 1.312 51 I HN -0.307 nan 8.210 nan 0.000 0.493 52 P HA 0.106 nan 4.420 nan 0.000 0.263 52 P C 1.075 178.403 177.300 0.047 0.000 1.195 52 P CA 0.531 63.667 63.100 0.060 0.000 0.762 52 P CB 0.552 32.287 31.700 0.059 0.000 0.799 53 G N 3.516 112.337 108.800 0.035 0.000 2.321 53 G HA2 -0.159 3.801 3.960 0.001 0.000 0.287 53 G HA3 -0.159 3.801 3.960 0.001 0.000 0.287 53 G C 0.957 175.879 174.900 0.035 0.000 1.018 53 G CA 0.686 45.803 45.100 0.029 0.000 0.855 53 G HN 1.038 nan 8.290 nan 0.000 0.507 54 G N -1.033 107.795 108.800 0.047 0.000 2.168 54 G HA2 -0.244 3.717 3.960 0.001 0.000 0.257 54 G HA3 -0.244 3.717 3.960 0.001 0.000 0.257 54 G C 0.133 175.068 174.900 0.059 0.000 0.997 54 G CA 0.956 46.090 45.100 0.057 0.000 0.708 54 G HN 1.316 nan 8.290 nan 0.000 0.520 55 D N 0.760 121.192 120.400 0.054 0.000 2.412 55 D HA 0.361 5.002 4.640 0.001 0.000 0.224 55 D C 1.871 178.196 176.300 0.042 0.000 1.093 55 D CA -0.704 53.321 54.000 0.042 0.000 0.850 55 D CB 0.253 41.070 40.800 0.029 0.000 1.046 55 D HN 0.244 nan 8.370 nan 0.000 0.507 56 I N 2.060 122.652 120.570 0.036 0.000 3.001 56 I HA -0.084 4.087 4.170 0.001 0.000 0.268 56 I C 1.253 177.326 176.117 -0.072 0.000 1.267 56 I CA 0.830 62.133 61.300 0.004 0.000 1.472 56 I CB -1.397 36.616 38.000 0.021 0.000 1.089 56 I HN 0.269 nan 8.210 nan 0.000 0.468 57 S N 1.002 116.676 115.700 -0.044 0.000 2.555 57 S HA 0.028 4.498 4.470 0.001 0.000 0.230 57 S C 1.386 175.965 174.600 -0.036 0.000 0.978 57 S CA 0.261 58.428 58.200 -0.054 0.000 0.934 57 S CB -0.307 62.873 63.200 -0.032 0.000 0.766 57 S HN 0.472 nan 8.310 nan 0.000 0.533 58 K N 1.259 121.653 120.400 -0.010 0.000 2.387 58 K HA 0.462 4.782 4.320 0.001 0.000 0.203 58 K C 0.588 177.211 176.600 0.037 0.000 1.030 58 K CA 0.269 56.565 56.287 0.014 0.000 1.099 58 K CB 0.346 32.862 32.500 0.028 0.000 0.863 58 K HN 0.440 nan 8.250 nan 0.000 0.529 59 A N 2.321 125.156 122.820 0.026 0.000 2.586 59 A HA -0.089 4.232 4.320 0.001 0.000 0.231 59 A C 0.288 177.939 177.584 0.112 0.000 1.055 59 A CA 0.132 52.225 52.037 0.094 0.000 0.756 59 A CB -0.000 19.022 19.000 0.037 0.000 0.988 59 A HN 0.274 nan 8.150 nan 0.000 0.509 60 D N 1.340 121.859 120.400 0.198 0.000 2.450 60 D HA -0.013 4.627 4.640 0.001 0.000 0.247 60 D C 1.040 177.393 176.300 0.088 0.000 1.162 60 D CA 0.401 54.499 54.000 0.163 0.000 0.879 60 D CB 0.788 41.707 40.800 0.198 0.000 1.163 60 D HN 0.635 nan 8.370 nan 0.000 0.472 61 Q N 2.133 121.950 119.800 0.029 0.000 2.124 61 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 61 Q C 1.686 177.624 176.000 -0.103 0.000 0.977 61 Q CA 1.309 57.093 55.803 -0.032 0.000 0.850 61 Q CB 0.193 28.911 28.738 -0.033 0.000 0.901 61 Q HN 0.513 nan 8.270 nan 0.000 0.429 62 Q N -0.928 118.755 119.800 -0.194 0.000 2.083 62 Q HA -0.163 4.178 4.340 0.001 0.000 0.198 62 Q C 1.785 177.556 176.000 -0.381 0.000 0.969 62 Q CA 1.157 56.709 55.803 -0.419 0.000 0.838 62 Q CB -0.268 27.939 28.738 -0.886 0.000 0.900 62 Q HN 0.500 nan 8.270 nan 0.000 0.436 63 Y N 1.231 121.259 120.300 -0.454 0.000 2.114 63 Y HA -0.262 4.289 4.550 0.001 0.000 0.282 63 Y C 2.380 178.208 175.900 -0.121 0.000 1.165 63 Y CA 2.098 59.996 58.100 -0.337 0.000 1.148 63 Y CB -0.430 37.678 38.460 -0.587 0.000 0.972 63 Y HN 0.037 nan 8.280 nan 0.000 0.504 64 S N -0.843 114.797 115.700 -0.100 0.000 2.382 64 S HA -0.178 4.293 4.470 0.001 0.000 0.228 64 S C 1.923 176.466 174.600 -0.095 0.000 1.027 64 S CA 1.614 59.790 58.200 -0.040 0.000 0.991 64 S CB -0.563 62.636 63.200 -0.001 0.000 0.823 64 S HN 0.590 nan 8.310 nan 0.000 0.469 65 T N 2.948 117.424 114.554 -0.130 0.000 2.777 65 T HA 0.069 4.419 4.350 0.001 0.000 0.266 65 T C 1.754 176.365 174.700 -0.148 0.000 1.040 65 T CA 0.890 62.913 62.100 -0.128 0.000 1.141 65 T CB -0.414 68.371 68.868 -0.139 0.000 0.868 65 T HN 0.264 nan 8.240 nan 0.000 0.444 66 L N 0.507 121.628 121.223 -0.170 0.000 2.042 66 L HA -0.076 4.264 4.340 0.001 0.000 0.210 66 L C 2.470 179.197 176.870 -0.237 0.000 1.076 66 L CA 1.197 55.959 54.840 -0.130 0.000 0.749 66 L CB -0.694 41.375 42.059 0.016 0.000 0.893 66 L HN 0.254 nan 8.230 nan 0.000 0.432 67 L N -0.471 120.516 121.223 -0.393 0.000 2.056 67 L HA -0.149 4.192 4.340 0.001 0.000 0.207 67 L C 2.935 179.614 176.870 -0.319 0.000 1.078 67 L CA 1.015 55.547 54.840 -0.514 0.000 0.749 67 L CB -0.755 40.863 42.059 -0.734 0.000 0.901 67 L HN 0.229 nan 8.230 nan 0.000 0.433 68 A N -0.203 122.498 122.820 -0.197 0.000 1.908 68 A HA -0.276 4.044 4.320 0.001 0.000 0.218 68 A C 2.220 179.737 177.584 -0.111 0.000 1.181 68 A CA 1.733 53.701 52.037 -0.116 0.000 0.627 68 A CB -0.523 18.438 19.000 -0.064 0.000 0.818 68 A HN 0.494 nan 8.150 nan 0.000 0.445 69 Q N -0.798 118.933 119.800 -0.115 0.000 2.135 69 Q HA -0.181 4.159 4.340 0.001 0.000 0.204 69 Q C 1.935 177.886 176.000 -0.082 0.000 0.981 69 Q CA 1.388 57.138 55.803 -0.088 0.000 0.856 69 Q CB -0.165 28.525 28.738 -0.079 0.000 0.902 69 Q HN 0.620 nan 8.270 nan 0.000 0.425 70 E N 0.561 120.689 120.200 -0.121 0.000 2.106 70 E HA -0.123 4.228 4.350 0.001 0.000 0.192 70 E C 2.006 178.565 176.600 -0.069 0.000 0.984 70 E CA 0.787 57.124 56.400 -0.105 0.000 0.806 70 E CB -0.054 29.519 29.700 -0.212 0.000 0.750 70 E HN 0.443 nan 8.360 nan 0.000 0.458 71 I N 1.085 121.594 120.570 -0.103 0.000 2.202 71 I HA -0.231 3.940 4.170 0.001 0.000 0.242 71 I C 2.524 178.618 176.117 -0.039 0.000 1.091 71 I CA 1.056 62.311 61.300 -0.075 0.000 1.368 71 I CB -0.349 37.594 38.000 -0.095 0.000 1.058 71 I HN -0.015 nan 8.210 nan 0.000 0.410 72 A N 0.880 123.673 122.820 -0.045 0.000 1.902 72 A HA -0.274 4.047 4.320 0.001 0.000 0.217 72 A C 2.061 179.634 177.584 -0.019 0.000 1.181 72 A CA 2.372 54.388 52.037 -0.035 0.000 0.623 72 A CB -0.922 18.051 19.000 -0.046 0.000 0.818 72 A HN 0.485 nan 8.150 nan 0.000 0.443 73 N N -0.068 118.624 118.700 -0.013 0.000 2.166 73 N HA -0.070 4.670 4.740 0.001 0.000 0.186 73 N C 1.737 177.264 175.510 0.029 0.000 1.019 73 N CA 1.876 54.930 53.050 0.007 0.000 0.856 73 N CB -0.544 37.957 38.487 0.024 0.000 0.993 73 N HN 0.314 nan 8.380 nan 0.000 0.426 74 G N -0.262 108.576 108.800 0.064 0.000 2.422 74 G HA2 -0.189 3.772 3.960 0.001 0.000 0.218 74 G HA3 -0.189 3.772 3.960 0.001 0.000 0.218 74 G C 1.548 176.537 174.900 0.149 0.000 1.146 74 G CA 1.044 46.239 45.100 0.158 0.000 0.769 74 G HN 0.249 nan 8.290 nan 0.000 0.547 75 V N 0.910 120.865 119.914 0.067 0.000 2.358 75 V HA -0.166 3.955 4.120 0.001 0.000 0.246 75 V C 3.142 179.274 176.094 0.063 0.000 1.047 75 V CA 2.300 64.637 62.300 0.061 0.000 1.035 75 V CB -0.832 31.003 31.823 0.020 0.000 0.658 75 V HN 0.383 nan 8.190 nan 0.000 0.452 76 T N 0.307 114.876 114.554 0.025 0.000 2.746 76 T HA -0.111 4.240 4.350 0.001 0.000 0.267 76 T C 1.846 176.558 174.700 0.021 0.000 1.039 76 T CA 1.674 63.791 62.100 0.027 0.000 1.142 76 T CB -0.279 68.582 68.868 -0.012 0.000 0.866 76 T HN 0.333 nan 8.240 nan 0.000 0.444 77 I N 1.262 121.781 120.570 -0.086 0.000 2.208 77 I HA -0.170 4.001 4.170 0.001 0.000 0.245 77 I C 2.871 178.819 176.117 -0.282 0.000 1.097 77 I CA 1.399 62.522 61.300 -0.294 0.000 1.363 77 I CB -0.759 36.834 38.000 -0.678 0.000 1.051 77 I HN 0.326 nan 8.210 nan 0.000 0.413 78 G N 0.395 109.133 108.800 -0.103 0.000 2.421 78 G HA2 -0.309 3.651 3.960 0.001 0.000 0.216 78 G HA3 -0.309 3.651 3.960 0.001 0.000 0.216 78 G C 1.637 176.559 174.900 0.037 0.000 1.171 78 G CA 0.546 45.663 45.100 0.028 0.000 0.775 78 G HN 0.339 nan 8.290 nan 0.000 0.543 79 F N 1.462 121.381 119.950 -0.051 0.000 2.095 79 F HA 0.056 4.583 4.527 0.001 0.000 0.298 79 F C 2.029 177.792 175.800 -0.060 0.000 1.104 79 F CA 1.028 59.000 58.000 -0.046 0.000 1.232 79 F CB 0.054 39.030 39.000 -0.041 0.000 0.987 79 F HN -0.059 nan 8.300 nan 0.000 0.475 83 N N 0.450 119.063 118.700 -0.145 0.000 2.220 83 N HA 0.174 4.914 4.740 0.001 0.000 0.195 83 N C 0.705 176.173 175.510 -0.070 0.000 1.123 83 N CA 0.478 53.470 53.050 -0.096 0.000 0.874 83 N CB 0.837 39.270 38.487 -0.091 0.000 0.995 83 N HN 0.661 nan 8.380 nan 0.000 0.498 84 E N 0.014 120.168 120.200 -0.077 0.000 2.789 84 E HA 0.111 4.462 4.350 0.001 0.000 0.208 84 E C 0.937 177.499 176.600 -0.063 0.000 0.988 84 E CA -0.090 56.276 56.400 -0.057 0.000 1.092 84 E CB 0.829 30.501 29.700 -0.046 0.000 1.066 84 E HN 0.130 nan 8.360 nan 0.000 0.465 85 K N 1.573 121.933 120.400 -0.066 0.000 2.152 85 K HA -0.207 4.114 4.320 0.001 0.000 0.206 85 K C 1.906 178.477 176.600 -0.049 0.000 1.048 85 K CA 1.213 57.462 56.287 -0.064 0.000 0.933 85 K CB 0.243 32.711 32.500 -0.055 0.000 0.721 85 K HN 0.020 nan 8.250 nan 0.000 0.447 86 E N 0.657 120.835 120.200 -0.037 0.000 2.047 86 E HA -0.192 4.159 4.350 0.001 0.000 0.191 86 E C 2.131 178.715 176.600 -0.026 0.000 0.987 86 E CA 1.045 57.429 56.400 -0.026 0.000 0.799 86 E CB 0.018 29.707 29.700 -0.019 0.000 0.752 86 E HN 0.296 nan 8.360 nan 0.000 0.449 87 R N 0.158 120.642 120.500 -0.027 0.000 2.066 87 R HA -0.085 4.256 4.340 0.001 0.000 0.232 87 R C 2.452 178.734 176.300 -0.030 0.000 1.131 87 R CA 1.161 57.248 56.100 -0.022 0.000 0.955 87 R CB -0.116 30.173 30.300 -0.019 0.000 0.851 87 R HN 0.011 nan 8.270 nan 0.000 0.432 88 V N 0.071 119.954 119.914 -0.051 0.000 2.407 88 V HA -0.341 3.780 4.120 0.001 0.000 0.248 88 V C 2.358 178.416 176.094 -0.060 0.000 1.055 88 V CA 1.766 64.022 62.300 -0.073 0.000 1.049 88 V CB -0.293 31.451 31.823 -0.132 0.000 0.662 88 V HN 0.546 nan 8.190 nan 0.000 0.455 89 c N -0.076 118.490 118.600 -0.056 0.000 2.544 89 c HA 0.026 4.597 4.570 0.001 0.000 0.280 89 c C 2.422 176.483 174.090 -0.048 0.000 1.295 89 c CA 0.601 56.896 56.329 -0.056 0.000 1.702 89 c CB -1.101 41.376 42.510 -0.055 0.000 2.090 89 c HN 0.601 nan 8.230 nan 0.000 0.493 90 N N 0.443 119.124 118.700 -0.030 0.000 2.373 90 N HA 0.060 4.800 4.740 0.001 0.000 0.181 90 N C 1.254 176.761 175.510 -0.006 0.000 1.082 90 N CA 0.521 53.561 53.050 -0.017 0.000 0.885 90 N CB 0.107 38.589 38.487 -0.008 0.000 0.977 90 N HN 0.346 nan 8.380 nan 0.000 0.462 91 V N -0.006 119.904 119.914 -0.006 0.000 3.013 91 V HA 0.127 4.248 4.120 0.001 0.000 0.238 91 V C 1.560 177.662 176.094 0.014 0.000 1.161 91 V CA 0.821 63.124 62.300 0.004 0.000 1.170 91 V CB 0.197 32.023 31.823 0.004 0.000 0.917 91 V HN 0.083 nan 8.190 nan 0.000 0.478 92 E N -0.013 120.196 120.200 0.015 0.000 2.132 92 E HA 0.162 4.513 4.350 0.001 0.000 0.193 92 E C 2.019 178.665 176.600 0.077 0.000 0.951 92 E CA 0.769 57.193 56.400 0.040 0.000 0.843 92 E CB 0.289 30.005 29.700 0.027 0.000 0.807 92 E HN 0.440 nan 8.360 nan 0.000 0.467 93 I N 0.780 121.392 120.570 0.071 0.000 2.499 93 I HA -0.109 4.062 4.170 0.001 0.000 0.243 93 I C 2.255 178.416 176.117 0.074 0.000 1.085 93 I CA 0.400 61.789 61.300 0.148 0.000 1.422 93 I CB -0.076 38.035 38.000 0.185 0.000 1.165 93 I HN 0.041 nan 8.210 nan 0.000 0.440 94 L N 1.069 122.255 121.223 -0.061 0.000 2.012 94 L HA -0.147 4.194 4.340 0.001 0.000 0.210 94 L C -0.329 176.534 176.870 -0.011 0.000 1.073 94 L CA 1.822 56.542 54.840 -0.199 0.000 0.748 94 L CB -2.231 39.609 42.059 -0.365 0.000 0.891 94 L HN 0.191 nan 8.230 nan 0.000 0.431 95 P HA -0.179 nan 4.420 nan 0.000 0.217 95 P C 1.922 179.251 177.300 0.048 0.000 1.150 95 P CA 1.185 64.311 63.100 0.043 0.000 0.832 95 P CB 0.083 31.799 31.700 0.026 0.000 0.787 96 L N -0.911 120.347 121.223 0.058 0.000 1.970 96 L HA -0.205 4.136 4.340 0.001 0.000 0.212 96 L C 2.242 179.133 176.870 0.035 0.000 1.071 96 L CA 1.792 56.672 54.840 0.065 0.000 0.751 96 L CB -0.844 41.282 42.059 0.112 0.000 0.889 96 L HN -0.122 nan 8.230 nan 0.000 0.432 97 L N -1.086 120.171 121.223 0.056 0.000 2.046 97 L HA -0.233 4.108 4.340 0.001 0.000 0.208 97 L C 2.502 179.380 176.870 0.013 0.000 1.077 97 L CA 1.840 56.684 54.840 0.007 0.000 0.747 97 L CB -1.118 41.024 42.059 0.137 0.000 0.896 97 L HN 0.289 nan 8.230 nan 0.000 0.432 98 T N -0.492 114.135 114.554 0.123 0.000 2.684 98 T HA -0.146 4.205 4.350 0.001 0.000 0.267 98 T C 1.308 176.012 174.700 0.008 0.000 1.036 98 T CA 1.204 63.358 62.100 0.091 0.000 1.148 98 T CB -0.218 68.742 68.868 0.154 0.000 0.863 98 T HN 0.527 nan 8.240 nan 0.000 0.436 102 Q N 0.768 120.524 119.800 -0.074 0.000 2.079 102 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 102 Q C 1.680 177.656 176.000 -0.040 0.000 0.974 102 Q CA 1.953 57.724 55.803 -0.053 0.000 0.840 102 Q CB -0.237 28.478 28.738 -0.039 0.000 0.898 102 Q HN 0.820 nan 8.270 nan 0.000 0.430 103 N N 0.138 118.821 118.700 -0.028 0.000 2.142 103 N HA -0.135 4.606 4.740 0.001 0.000 0.186 103 N C 1.673 177.182 175.510 -0.001 0.000 1.023 103 N CA 0.522 53.575 53.050 0.006 0.000 0.852 103 N CB -0.015 38.491 38.487 0.031 0.000 0.998 103 N HN 0.067 nan 8.380 nan 0.000 0.424 104 L N 1.663 122.858 121.223 -0.046 0.000 1.994 104 L HA -0.175 4.165 4.340 0.001 0.000 0.208 104 L C 1.306 178.095 176.870 -0.135 0.000 1.071 104 L CA 1.871 56.649 54.840 -0.102 0.000 0.745 104 L CB -0.531 41.455 42.059 -0.121 0.000 0.892 104 L HN 0.094 nan 8.230 nan 0.000 0.431 105 D N -0.587 119.752 120.400 -0.101 0.000 2.133 105 D HA -0.256 4.385 4.640 0.001 0.000 0.195 105 D C 2.285 178.543 176.300 -0.070 0.000 0.997 105 D CA 1.592 55.538 54.000 -0.089 0.000 0.840 105 D CB -0.148 40.609 40.800 -0.071 0.000 0.947 105 D HN 0.300 nan 8.370 nan 0.000 0.452 106 R N 0.636 121.111 120.500 -0.043 0.000 2.073 106 R HA -0.040 4.301 4.340 0.001 0.000 0.234 106 R C 2.406 178.713 176.300 0.012 0.000 1.134 106 R CA 0.865 56.954 56.100 -0.018 0.000 0.952 106 R CB -0.625 29.676 30.300 0.002 0.000 0.850 106 R HN 0.133 nan 8.270 nan 0.000 0.433 107 I N 0.700 121.302 120.570 0.053 0.000 2.208 107 I HA -0.322 3.849 4.170 0.001 0.000 0.245 107 I C 2.072 178.228 176.117 0.066 0.000 1.097 107 I CA 1.697 63.101 61.300 0.173 0.000 1.363 107 I CB -0.145 37.907 38.000 0.087 0.000 1.051 107 I HN 0.230 nan 8.210 nan 0.000 0.413 108 K N 0.459 120.761 120.400 -0.163 0.000 2.097 108 K HA -0.106 4.215 4.320 0.001 0.000 0.205 108 K C 2.190 178.776 176.600 -0.024 0.000 1.050 108 K CA 1.383 57.586 56.287 -0.139 0.000 0.938 108 K CB -0.242 32.148 32.500 -0.184 0.000 0.718 108 K HN 0.319 nan 8.250 nan 0.000 0.442 109 A N 1.249 124.042 122.820 -0.045 0.000 1.930 109 A HA -0.134 4.186 4.320 0.001 0.000 0.217 109 A C 2.093 179.622 177.584 -0.092 0.000 1.175 109 A CA 1.309 53.314 52.037 -0.054 0.000 0.627 109 A CB -0.291 18.674 19.000 -0.059 0.000 0.815 109 A HN 0.167 nan 8.150 nan 0.000 0.443 110 R N -1.994 118.420 120.500 -0.144 0.000 2.080 110 R HA 0.062 4.402 4.340 0.001 0.000 0.222 110 R C 0.932 176.902 176.300 -0.551 0.000 1.107 110 R CA 1.393 57.258 56.100 -0.391 0.000 0.980 110 R CB -0.120 29.839 30.300 -0.567 0.000 0.879 110 R HN 0.514 nan 8.270 nan 0.000 0.439 111 F N -0.461 119.475 119.950 -0.022 0.000 2.678 111 F HA 0.406 4.934 4.527 0.001 0.000 0.305 111 F C 1.068 176.870 175.800 0.003 0.000 1.090 111 F CA 0.272 58.261 58.000 -0.018 0.000 1.272 111 F CB 0.868 39.843 39.000 -0.041 0.000 1.060 111 F HN 0.223 nan 8.300 nan 0.000 0.576 112 G N 0.927 109.812 108.800 0.142 0.000 2.741 112 G HA2 -0.292 3.668 3.960 0.001 0.000 0.222 112 G HA3 -0.292 3.668 3.960 0.001 0.000 0.222 112 G C 0.938 175.945 174.900 0.178 0.000 1.364 112 G CA -0.070 45.093 45.100 0.105 0.000 0.866 112 G HN 0.409 nan 8.290 nan 0.000 0.555 113 S N -1.143 114.628 115.700 0.117 0.000 2.400 113 S HA 0.086 4.557 4.470 0.001 0.000 0.232 113 S C 2.250 176.876 174.600 0.044 0.000 1.025 113 S CA 1.956 60.229 58.200 0.121 0.000 0.993 113 S CB -0.321 62.908 63.200 0.049 0.000 0.808 113 S HN 2.226 nan 8.310 nan 0.000 0.478 114 G N 0.764 109.560 108.800 -0.008 0.000 3.327 114 G HA2 0.219 4.180 3.960 0.001 0.000 0.240 114 G HA3 0.219 4.180 3.960 0.001 0.000 0.240 114 G C 0.758 175.543 174.900 -0.192 0.000 1.222 114 G CA 0.060 45.085 45.100 -0.125 0.000 0.871 114 G HN 0.787 nan 8.290 nan 0.000 0.525 115 Y N -0.567 119.645 120.300 -0.148 0.000 2.228 115 Y HA -0.165 4.385 4.550 0.001 0.000 0.285 115 Y C 2.095 177.617 175.900 -0.629 0.000 1.178 115 Y CA 0.746 58.669 58.100 -0.294 0.000 1.202 115 Y CB -0.405 37.940 38.460 -0.191 0.000 0.974 115 Y HN 0.150 nan 8.280 nan 0.000 0.527 116 L N 0.612 121.244 121.223 -0.985 0.000 2.127 116 L HA -0.232 4.109 4.340 0.001 0.000 0.211 116 L C 1.810 178.318 176.870 -0.603 0.000 1.089 116 L CA 1.490 55.847 54.840 -0.805 0.000 0.757 116 L CB -0.573 41.126 42.059 -0.600 0.000 0.899 116 L HN 0.296 nan 8.230 nan 0.000 0.434 117 D N -0.481 119.636 120.400 -0.472 0.000 2.309 117 D HA -0.187 4.454 4.640 0.001 0.000 0.212 117 D C 2.148 178.230 176.300 -0.364 0.000 0.968 117 D CA 0.699 54.498 54.000 -0.335 0.000 0.882 117 D CB -0.076 40.587 40.800 -0.228 0.000 0.918 117 D HN 0.105 nan 8.370 nan 0.000 0.503 118 R N -0.147 119.994 120.500 -0.599 0.000 2.235 118 R HA -0.039 4.301 4.340 0.001 0.000 0.213 118 R C 1.001 176.951 176.300 -0.582 0.000 1.059 118 R CA 0.694 56.376 56.100 -0.697 0.000 0.997 118 R CB -0.322 29.262 30.300 -1.194 0.000 0.884 118 R HN 0.054 nan 8.270 nan 0.000 0.462 119 F N -0.125 119.591 119.950 -0.389 0.000 2.727 119 F HA 0.340 4.868 4.527 0.001 0.000 0.302 119 F C 0.269 175.965 175.800 -0.173 0.000 1.097 119 F CA -0.428 57.417 58.000 -0.258 0.000 1.330 119 F CB -0.143 38.720 39.000 -0.229 0.000 1.084 119 F HN -0.221 nan 8.300 nan 0.000 0.578 120 K N -0.427 119.938 120.400 -0.058 0.000 2.098 120 K HA 0.525 4.846 4.320 0.001 0.000 0.261 120 K C 1.081 177.675 176.600 -0.010 0.000 0.987 120 K CA 0.109 56.347 56.287 -0.083 0.000 0.916 120 K CB 1.003 33.413 32.500 -0.150 0.000 1.039 120 K HN 0.130 nan 8.250 nan 0.000 0.455 121 G N 0.941 109.741 108.800 0.000 0.000 2.147 121 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 121 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 121 G C 0.057 175.004 174.900 0.078 0.000 1.005 121 G CA 0.549 45.667 45.100 0.031 0.000 0.713 121 G HN 0.652 nan 8.290 nan 0.000 0.515 122 S N -0.211 115.560 115.700 0.119 0.000 2.672 122 S HA 0.759 5.230 4.470 0.001 0.000 0.276 122 S C -0.404 174.270 174.600 0.123 0.000 1.207 122 S CA -0.473 57.814 58.200 0.144 0.000 1.002 122 S CB 2.190 65.516 63.200 0.210 0.000 0.998 122 S HN 0.117 nan 8.310 nan 0.000 0.542 123 P HA 0.134 nan 4.420 nan 0.000 0.245 123 P C -0.668 176.681 177.300 0.081 0.000 1.212 123 P CA 0.115 63.262 63.100 0.079 0.000 0.774 123 P CB -0.229 31.506 31.700 0.059 0.000 0.999 124 N N 0.190 118.958 118.700 0.113 0.000 2.419 124 N HA 0.093 4.834 4.740 0.001 0.000 0.264 124 N C 1.159 176.788 175.510 0.197 0.000 1.031 124 N CA -0.324 52.788 53.050 0.104 0.000 0.951 124 N CB 2.050 40.558 38.487 0.035 0.000 1.101 124 N HN -0.231 nan 8.380 nan 0.000 0.488 125 V N 1.884 121.826 119.914 0.046 0.000 2.599 125 V HA 0.029 4.149 4.120 0.001 0.000 0.245 125 V C -0.080 175.905 176.094 -0.182 0.000 1.046 125 V CA 1.092 63.283 62.300 -0.181 0.000 1.065 125 V CB -0.402 31.106 31.823 -0.526 0.000 0.703 125 V HN 0.520 nan 8.190 nan 0.000 0.464 126 Y N 0.512 120.925 120.300 0.189 0.000 2.387 126 Y HA 0.382 4.933 4.550 0.001 0.000 0.330 126 Y C -1.273 174.536 175.900 -0.150 0.000 1.133 126 Y CA -2.712 55.479 58.100 0.151 0.000 1.152 126 Y CB 0.440 38.931 38.460 0.053 0.000 1.215 126 Y HN -0.076 nan 8.280 nan 0.000 0.466 127 P HA -0.153 nan 4.420 nan 0.000 0.218 127 P C 0.964 178.080 177.300 -0.307 0.000 1.148 127 P CA 1.928 64.728 63.100 -0.500 0.000 0.822 127 P CB -0.032 31.496 31.700 -0.288 0.000 0.784 128 T N -4.918 109.576 114.554 -0.100 0.000 3.129 128 T HA 0.058 4.409 4.350 0.001 0.000 0.251 128 T C 0.561 175.232 174.700 -0.048 0.000 1.117 128 T CA -0.283 61.777 62.100 -0.067 0.000 1.034 128 T CB -0.665 68.189 68.868 -0.024 0.000 0.968 128 T HN -0.073 nan 8.240 nan 0.000 0.526 129 D N 1.815 122.195 120.400 -0.034 0.000 2.472 129 D HA 0.279 4.920 4.640 0.001 0.000 0.237 129 D C -0.440 175.844 176.300 -0.026 0.000 1.141 129 D CA 0.105 54.105 54.000 -0.000 0.000 0.875 129 D CB 1.337 42.156 40.800 0.032 0.000 1.192 129 D HN 0.097 nan 8.370 nan 0.000 0.450 130 V N 1.834 121.757 119.914 0.015 0.000 2.443 130 V HA 0.687 4.808 4.120 0.001 0.000 0.293 130 V C 0.802 176.882 176.094 -0.022 0.000 1.021 130 V CA -0.539 61.790 62.300 0.047 0.000 0.848 130 V CB 1.530 33.475 31.823 0.203 0.000 0.998 130 V HN 0.649 nan 8.190 nan 0.000 0.424 131 G N 3.210 111.884 108.800 -0.211 0.000 3.247 131 G HA2 0.786 4.746 3.960 0.001 0.000 0.226 131 G HA3 0.786 4.746 3.960 0.001 0.000 0.226 131 G C -1.382 173.147 174.900 -0.618 0.000 1.220 131 G CA -0.656 44.082 45.100 -0.604 0.000 0.875 131 G HN 0.392 nan 8.290 nan 0.000 0.606 132 F N 1.222 121.156 119.950 -0.027 0.000 2.482 132 F HA 0.493 5.020 4.527 0.001 0.000 0.331 132 F C 0.949 176.730 175.800 -0.031 0.000 1.115 132 F CA -0.916 57.047 58.000 -0.062 0.000 0.955 132 F CB 2.318 41.261 39.000 -0.095 0.000 1.136 132 F HN 0.478 nan 8.300 nan 0.000 0.452 133 S N 0.626 116.413 115.700 0.144 0.000 2.589 133 S HA 0.368 4.838 4.470 0.001 0.000 0.265 133 S C 0.025 174.671 174.600 0.077 0.000 1.342 133 S CA -0.635 57.615 58.200 0.084 0.000 1.005 133 S CB 1.005 64.239 63.200 0.057 0.000 0.909 133 S HN 0.731 nan 8.310 nan 0.000 0.555 134 T N -0.607 113.985 114.554 0.064 0.000 2.875 134 T HA 0.494 4.844 4.350 0.001 0.000 0.284 134 T C -0.276 174.445 174.700 0.035 0.000 0.995 134 T CA -0.754 61.375 62.100 0.048 0.000 1.060 134 T CB 0.744 69.644 68.868 0.052 0.000 0.967 134 T HN 0.792 nan 8.240 nan 0.000 0.476 135 D N 1.968 122.379 120.400 0.018 0.000 2.414 135 D HA 0.401 5.041 4.640 0.001 0.000 0.259 135 D C 1.590 177.901 176.300 0.018 0.000 1.269 135 D CA -0.364 53.642 54.000 0.010 0.000 1.028 135 D CB 0.095 40.890 40.800 -0.008 0.000 1.093 135 D HN 0.587 nan 8.370 nan 0.000 0.545 136 A N -0.452 122.377 122.820 0.015 0.000 2.070 136 A HA -0.088 4.232 4.320 0.001 0.000 0.220 136 A C 1.884 179.478 177.584 0.018 0.000 1.159 136 A CA 1.832 53.881 52.037 0.020 0.000 0.656 136 A CB -0.971 18.038 19.000 0.016 0.000 0.800 136 A HN 0.602 nan 8.150 nan 0.000 0.453 137 S N -2.324 113.383 115.700 0.012 0.000 2.577 137 S HA 0.418 4.889 4.470 0.001 0.000 0.219 137 S C 1.213 175.821 174.600 0.014 0.000 0.962 137 S CA 0.871 59.078 58.200 0.011 0.000 0.921 137 S CB -0.165 63.037 63.200 0.004 0.000 0.789 137 S HN 1.862 nan 8.310 nan 0.000 0.497 138 G N -0.239 108.573 108.800 0.019 0.000 2.132 138 G HA2 -0.015 3.946 3.960 0.001 0.000 0.234 138 G HA3 -0.015 3.946 3.960 0.001 0.000 0.234 138 G C 0.271 175.184 174.900 0.022 0.000 0.989 138 G CA -0.277 44.838 45.100 0.024 0.000 0.676 138 G HN 1.137 nan 8.290 nan 0.000 0.522 139 G N -1.019 107.790 108.800 0.015 0.000 2.600 139 G HA2 0.714 4.675 3.960 0.001 0.000 0.303 139 G HA3 0.714 4.675 3.960 0.001 0.000 0.303 139 G C -0.178 174.726 174.900 0.007 0.000 1.253 139 G CA -1.125 43.982 45.100 0.011 0.000 0.974 139 G HN 0.551 nan 8.290 nan 0.000 0.483 140 I N 1.494 122.067 120.570 0.005 0.000 2.395 140 I HA 0.440 4.611 4.170 0.001 0.000 0.289 140 I C 0.515 176.597 176.117 -0.058 0.000 1.023 140 I CA -0.157 61.136 61.300 -0.013 0.000 1.350 140 I CB 1.238 39.246 38.000 0.013 0.000 1.409 140 I HN 0.617 nan 8.210 nan 0.000 0.507 141 S N 4.403 120.048 115.700 -0.092 0.000 2.672 141 S HA 0.152 4.622 4.470 0.001 0.000 0.271 141 S C 0.357 174.860 174.600 -0.162 0.000 1.171 141 S CA -0.804 57.329 58.200 -0.111 0.000 0.817 141 S CB 1.582 64.738 63.200 -0.072 0.000 1.150 141 S HN 0.617 nan 8.310 nan 0.000 0.478 142 Q N 0.541 120.246 119.800 -0.158 0.000 2.368 142 Q HA -0.132 4.209 4.340 0.001 0.000 0.210 142 Q C 0.545 176.456 176.000 -0.148 0.000 0.982 142 Q CA 1.671 57.366 55.803 -0.180 0.000 0.884 142 Q CB -0.639 28.014 28.738 -0.141 0.000 0.933 142 Q HN 0.755 nan 8.270 nan 0.000 0.460 143 E N 0.984 121.120 120.200 -0.106 0.000 2.427 143 E HA 0.120 4.471 4.350 0.001 0.000 0.196 143 E C 0.259 176.815 176.600 -0.073 0.000 1.028 143 E CA 0.137 56.492 56.400 -0.075 0.000 0.864 143 E CB 0.170 29.841 29.700 -0.048 0.000 0.813 143 E HN 0.259 nan 8.360 nan 0.000 0.514 144 S N -0.299 115.340 115.700 -0.102 0.000 2.624 144 S HA 0.559 5.030 4.470 0.001 0.000 0.263 144 S C 0.611 175.155 174.600 -0.092 0.000 1.287 144 S CA -0.088 58.067 58.200 -0.076 0.000 0.990 144 S CB 1.497 64.653 63.200 -0.072 0.000 0.950 144 S HN 0.314 nan 8.310 nan 0.000 0.561 145 G N -0.289 108.504 108.800 -0.012 0.000 3.107 145 G HA2 0.535 4.496 3.960 0.001 0.000 0.233 145 G HA3 0.535 4.496 3.960 0.001 0.000 0.233 145 G C -1.641 173.355 174.900 0.159 0.000 1.168 145 G CA -0.539 44.595 45.100 0.057 0.000 0.801 145 G HN 0.450 nan 8.290 nan 0.000 0.605 146 L N 1.177 122.498 121.223 0.165 0.000 2.305 146 L HA 0.496 4.837 4.340 0.001 0.000 0.281 146 L C -0.351 176.531 176.870 0.020 0.000 1.085 146 L CA -0.737 54.166 54.840 0.104 0.000 0.813 146 L CB 1.248 43.347 42.059 0.066 0.000 1.157 146 L HN 0.256 nan 8.230 nan 0.000 0.436 147 L N 6.114 127.328 121.223 -0.014 0.000 2.318 147 L HA 0.459 4.800 4.340 0.001 0.000 0.277 147 L C -0.658 176.172 176.870 -0.067 0.000 1.008 147 L CA -0.427 54.389 54.840 -0.041 0.000 0.846 147 L CB 1.553 43.606 42.059 -0.011 0.000 1.220 147 L HN 0.390 nan 8.230 nan 0.000 0.423 148 V N 3.947 123.804 119.914 -0.094 0.000 2.581 148 V HA 0.787 4.908 4.120 0.001 0.000 0.303 148 V C 0.503 176.517 176.094 -0.133 0.000 1.041 148 V CA 0.682 62.923 62.300 -0.097 0.000 0.907 148 V CB 1.732 33.512 31.823 -0.072 0.000 0.994 148 V HN 1.077 nan 8.190 nan 0.000 0.442 149 S N 3.803 119.393 115.700 -0.183 0.000 3.245 149 S HA -0.268 4.203 4.470 0.001 0.000 0.631 149 S C -0.131 174.306 174.600 -0.273 0.000 2.821 149 S CA 1.325 59.307 58.200 -0.363 0.000 3.266 149 S CB -1.286 61.726 63.200 -0.313 0.000 0.314 149 S HN 1.418 nan 8.310 nan 0.000 1.621 150 Y N 2.303 122.613 120.300 0.016 0.000 2.971 150 Y HA 0.431 4.982 4.550 0.001 0.000 0.384 150 Y C 1.638 177.672 175.900 0.224 0.000 1.166 150 Y CA 0.507 58.652 58.100 0.074 0.000 1.973 150 Y CB -0.383 38.078 38.460 0.001 0.000 2.082 150 Y HN 1.208 nan 8.280 nan 0.000 0.420 151 G N -1.118 107.849 108.800 0.278 0.000 2.159 151 G HA2 -0.208 3.753 3.960 0.001 0.000 0.170 151 G HA3 -0.208 3.753 3.960 0.001 0.000 0.170 151 G C -0.426 174.510 174.900 0.060 0.000 1.007 151 G CA -0.368 44.921 45.100 0.316 0.000 0.672 151 G HN 0.169 nan 8.290 nan 0.000 0.507 152 V N 2.119 121.905 119.914 -0.213 0.000 2.381 152 V HA 0.238 4.359 4.120 0.001 0.000 0.257 152 V C 0.694 176.455 176.094 -0.556 0.000 1.057 152 V CA -0.449 61.350 62.300 -0.834 0.000 1.013 152 V CB 0.877 32.318 31.823 -0.636 0.000 1.069 152 V HN 0.402 nan 8.190 nan 0.000 0.484 153 N N 5.140 123.524 118.700 -0.527 0.000 2.482 153 N HA 0.212 4.953 4.740 0.001 0.000 0.242 153 N C 0.833 176.274 175.510 -0.116 0.000 1.100 153 N CA -0.028 52.925 53.050 -0.162 0.000 0.946 153 N CB 0.985 39.484 38.487 0.020 0.000 1.227 153 N HN 0.617 nan 8.380 nan 0.000 0.508 154 L N 2.225 123.391 121.223 -0.096 0.000 2.141 154 L HA -0.087 4.254 4.340 0.001 0.000 0.209 154 L C 2.339 179.210 176.870 0.002 0.000 1.094 154 L CA 0.633 55.451 54.840 -0.036 0.000 0.763 154 L CB -0.195 41.845 42.059 -0.033 0.000 0.908 154 L HN 0.429 nan 8.230 nan 0.000 0.437 155 R N 0.944 121.453 120.500 0.015 0.000 2.083 155 R HA -0.161 4.180 4.340 0.001 0.000 0.237 155 R C 2.131 178.447 176.300 0.026 0.000 1.137 155 R CA 2.249 58.362 56.100 0.021 0.000 0.951 155 R CB -0.795 29.520 30.300 0.025 0.000 0.851 155 R HN 0.414 nan 8.270 nan 0.000 0.434 156 T N -2.055 112.528 114.554 0.049 0.000 3.107 156 T HA 0.166 4.517 4.350 0.001 0.000 0.249 156 T C 0.727 175.480 174.700 0.088 0.000 1.096 156 T CA -0.316 61.822 62.100 0.063 0.000 1.012 156 T CB -0.258 68.656 68.868 0.076 0.000 0.977 156 T HN 0.160 nan 8.240 nan 0.000 0.527 157 L N 4.343 125.629 121.223 0.106 0.000 2.597 157 L HA 0.222 4.563 4.340 0.001 0.000 0.271 157 L C 0.777 177.710 176.870 0.105 0.000 1.157 157 L CA -0.316 54.621 54.840 0.161 0.000 0.928 157 L CB 0.241 42.419 42.059 0.199 0.000 1.216 157 L HN 0.409 nan 8.230 nan 0.000 0.481 158 T N 2.022 116.639 114.554 0.105 0.000 2.860 158 T HA 0.242 4.593 4.350 0.001 0.000 0.299 158 T C -1.645 173.123 174.700 0.115 0.000 1.045 158 T CA -1.462 60.687 62.100 0.080 0.000 1.071 158 T CB 0.975 69.880 68.868 0.062 0.000 0.985 158 T HN 0.421 nan 8.240 nan 0.000 0.537 159 P HA -0.014 nan 4.420 nan 0.000 0.216 159 P C 1.787 179.186 177.300 0.164 0.000 1.150 159 P CA 1.391 64.568 63.100 0.128 0.000 0.843 159 P CB -0.422 31.325 31.700 0.078 0.000 0.787 160 G N -1.252 107.612 108.800 0.107 0.000 2.402 160 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 160 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 160 G C 1.474 176.425 174.900 0.084 0.000 1.162 160 G CA 1.317 46.466 45.100 0.081 0.000 0.777 160 G HN 0.180 nan 8.290 nan 0.000 0.539 161 T N -0.200 114.413 114.554 0.098 0.000 2.708 161 T HA -0.144 4.206 4.350 0.001 0.000 0.266 161 T C 1.799 176.591 174.700 0.153 0.000 1.037 161 T CA 1.037 63.189 62.100 0.085 0.000 1.146 161 T CB -0.279 68.632 68.868 0.071 0.000 0.865 161 T HN 0.515 nan 8.240 nan 0.000 0.435 162 W N 2.007 123.321 121.300 0.024 0.000 2.335 162 W HA -0.178 4.482 4.660 0.001 0.000 0.311 162 W C 1.872 178.406 176.519 0.025 0.000 1.213 162 W CA 1.101 58.466 57.345 0.034 0.000 1.274 162 W CB -0.101 29.380 29.460 0.035 0.000 1.148 162 W HN 0.252 nan 8.180 nan 0.000 0.498 163 Q N 0.259 120.106 119.800 0.077 0.000 2.224 163 Q HA -0.002 4.338 4.340 0.001 0.000 0.203 163 Q C 1.354 177.304 176.000 -0.082 0.000 0.970 163 Q CA 1.268 57.048 55.803 -0.037 0.000 0.865 163 Q CB -1.268 27.502 28.738 0.053 0.000 0.922 163 Q HN 0.186 nan 8.270 nan 0.000 0.445 167 L N 3.586 124.746 121.223 -0.105 0.000 2.455 167 L HA 0.793 5.134 4.340 0.001 0.000 0.264 167 L C -2.634 174.201 176.870 -0.059 0.000 0.968 167 L CA -1.930 52.861 54.840 -0.082 0.000 0.827 167 L CB 1.981 43.956 42.059 -0.141 0.000 1.317 167 L HN 0.407 nan 8.230 nan 0.000 0.407 168 P HA 0.119 nan 4.420 nan 0.000 0.267 168 P C 0.139 177.440 177.300 0.001 0.000 1.200 168 P CA 0.008 63.110 63.100 0.003 0.000 0.772 168 P CB 0.740 32.459 31.700 0.030 0.000 0.855 169 E N 1.368 121.571 120.200 0.006 0.000 2.110 169 E HA -0.203 4.147 4.350 0.001 0.000 0.193 169 E C 1.131 177.753 176.600 0.036 0.000 0.988 169 E CA 1.608 58.017 56.400 0.015 0.000 0.804 169 E CB -0.340 29.369 29.700 0.016 0.000 0.745 169 E HN 0.400 nan 8.360 nan 0.000 0.458 170 D N -0.419 120.002 120.400 0.036 0.000 2.144 170 D HA -0.123 4.518 4.640 0.001 0.000 0.200 170 D C 1.957 178.289 176.300 0.053 0.000 0.978 170 D CA 0.904 54.929 54.000 0.042 0.000 0.833 170 D CB -0.143 40.680 40.800 0.037 0.000 0.961 170 D HN 0.302 nan 8.370 nan 0.000 0.470 171 I N 0.592 121.194 120.570 0.053 0.000 2.202 171 I HA -0.224 3.947 4.170 0.001 0.000 0.242 171 I C 2.418 178.595 176.117 0.101 0.000 1.091 171 I CA 0.902 62.241 61.300 0.066 0.000 1.368 171 I CB -0.161 37.873 38.000 0.057 0.000 1.058 171 I HN -0.097 nan 8.210 nan 0.000 0.410 172 K N 1.221 121.673 120.400 0.087 0.000 2.032 172 K HA -0.204 4.117 4.320 0.001 0.000 0.209 172 K C 2.220 178.975 176.600 0.259 0.000 1.048 172 K CA 1.712 58.095 56.287 0.161 0.000 0.927 172 K CB -0.199 32.310 32.500 0.015 0.000 0.712 172 K HN 0.319 nan 8.250 nan 0.000 0.441 173 A N 0.711 123.623 122.820 0.153 0.000 1.933 173 A HA -0.151 4.170 4.320 0.001 0.000 0.218 173 A C 2.006 179.651 177.584 0.101 0.000 1.175 173 A CA 1.287 53.399 52.037 0.125 0.000 0.628 173 A CB -0.535 18.513 19.000 0.079 0.000 0.814 173 A HN 0.356 nan 8.150 nan 0.000 0.444 174 L N -0.767 120.511 121.223 0.091 0.000 2.027 174 L HA -0.044 4.296 4.340 0.001 0.000 0.206 174 L C 2.252 179.162 176.870 0.067 0.000 1.074 174 L CA 1.909 56.787 54.840 0.063 0.000 0.745 174 L CB -0.282 41.809 42.059 0.053 0.000 0.898 174 L HN 0.132 nan 8.230 nan 0.000 0.433 175 V N -0.740 119.243 119.914 0.116 0.000 3.307 175 V HA 0.111 4.232 4.120 0.001 0.000 0.253 175 V C 2.360 178.486 176.094 0.053 0.000 1.149 175 V CA 0.898 63.262 62.300 0.106 0.000 1.112 175 V CB -0.087 31.833 31.823 0.163 0.000 0.777 175 V HN 0.586 nan 8.190 nan 0.000 0.464 176 G N 1.469 110.321 108.800 0.087 0.000 2.491 176 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 176 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 176 G C -0.227 174.545 174.900 -0.213 0.000 1.180 176 G CA 1.211 46.214 45.100 -0.162 0.000 0.774 176 G HN 0.499 nan 8.290 nan 0.000 0.562 177 P HA 0.041 nan 4.420 nan 0.000 0.225 177 P C 1.705 178.960 177.300 -0.074 0.000 1.148 177 P CA 1.442 64.496 63.100 -0.077 0.000 0.779 177 P CB -0.241 31.438 31.700 -0.035 0.000 0.780 178 G N -1.045 107.710 108.800 -0.075 0.000 2.939 178 G HA2 0.021 3.982 3.960 0.001 0.000 0.210 178 G HA3 0.021 3.982 3.960 0.001 0.000 0.210 178 G C 0.295 175.157 174.900 -0.063 0.000 1.160 178 G CA -0.025 45.049 45.100 -0.044 0.000 0.770 178 G HN 0.129 nan 8.290 nan 0.000 0.543 179 V N 1.375 121.196 119.914 -0.155 0.000 2.446 179 V HA 0.447 4.567 4.120 0.001 0.000 0.276 179 V C 1.574 177.593 176.094 -0.125 0.000 1.030 179 V CA 1.208 63.396 62.300 -0.187 0.000 1.033 179 V CB 0.278 31.843 31.823 -0.430 0.000 0.993 179 V HN 0.663 nan 8.190 nan 0.000 0.477 180 G N 4.448 113.212 108.800 -0.060 0.000 2.184 180 G HA2 -0.245 3.716 3.960 0.001 0.000 0.264 180 G HA3 -0.245 3.716 3.960 0.001 0.000 0.264 180 G C -0.105 174.790 174.900 -0.007 0.000 0.975 180 G CA 0.232 45.312 45.100 -0.033 0.000 0.642 180 G HN 0.702 nan 8.290 nan 0.000 0.536 181 L N 1.604 122.838 121.223 0.019 0.000 2.313 181 L HA 0.631 4.971 4.340 0.001 0.000 0.282 181 L C 0.954 177.882 176.870 0.096 0.000 1.092 181 L CA -0.516 54.368 54.840 0.073 0.000 0.831 181 L CB 0.402 42.532 42.059 0.118 0.000 1.159 181 L HN 0.272 nan 8.230 nan 0.000 0.442 182 R N 3.612 124.135 120.500 0.038 0.000 2.490 182 R HA 0.149 4.490 4.340 0.001 0.000 0.278 182 R C 1.013 177.187 176.300 -0.209 0.000 1.069 182 R CA -0.852 55.209 56.100 -0.065 0.000 1.080 182 R CB 0.561 30.818 30.300 -0.072 0.000 1.030 182 R HN 0.560 nan 8.270 nan 0.000 0.491 183 L N 1.986 122.918 121.223 -0.485 0.000 2.081 183 L HA -0.241 4.100 4.340 0.001 0.000 0.212 183 L C 1.505 177.995 176.870 -0.633 0.000 1.080 183 L CA 1.950 56.188 54.840 -1.003 0.000 0.754 183 L CB -0.579 41.000 42.059 -0.800 0.000 0.893 183 L HN 0.748 nan 8.230 nan 0.000 0.433 184 D N -1.424 118.790 120.400 -0.309 0.000 2.340 184 D HA 0.112 4.753 4.640 0.001 0.000 0.220 184 D C 0.860 177.121 176.300 -0.065 0.000 1.039 184 D CA 0.377 54.275 54.000 -0.169 0.000 0.866 184 D CB -0.401 40.323 40.800 -0.127 0.000 0.913 184 D HN 0.204 nan 8.370 nan 0.000 0.523 185 A N 1.326 124.136 122.820 -0.018 0.000 2.445 185 A HA 0.346 4.666 4.320 0.001 0.000 0.242 185 A C -1.187 176.450 177.584 0.088 0.000 1.075 185 A CA -0.924 51.143 52.037 0.050 0.000 0.777 185 A CB 0.394 19.447 19.000 0.088 0.000 1.013 185 A HN -0.011 nan 8.150 nan 0.000 0.493 186 P HA -0.138 nan 4.420 nan 0.000 0.216 186 P C 0.780 178.131 177.300 0.084 0.000 1.150 186 P CA 1.530 64.667 63.100 0.061 0.000 0.837 186 P CB 0.023 31.745 31.700 0.037 0.000 0.786 187 N N -1.123 117.629 118.700 0.086 0.000 2.268 187 N HA -0.035 4.706 4.740 0.001 0.000 0.204 187 N C 1.248 176.818 175.510 0.099 0.000 1.124 187 N CA -0.254 52.840 53.050 0.074 0.000 0.838 187 N CB -1.024 37.487 38.487 0.040 0.000 0.994 187 N HN 0.107 nan 8.380 nan 0.000 0.489 188 F N 2.207 122.178 119.950 0.035 0.000 2.069 188 F HA -0.188 4.339 4.527 0.001 0.000 0.298 188 F C 2.557 178.438 175.800 0.136 0.000 1.113 188 F CA 1.766 59.797 58.000 0.053 0.000 1.214 188 F CB -0.505 38.502 39.000 0.011 0.000 0.978 188 F HN 0.159 nan 8.300 nan 0.000 0.474 189 S N -0.252 115.535 115.700 0.145 0.000 2.383 189 S HA -0.192 4.278 4.470 0.001 0.000 0.227 189 S C 1.826 176.433 174.600 0.012 0.000 1.026 189 S CA 1.722 60.010 58.200 0.146 0.000 0.981 189 S CB -0.683 62.656 63.200 0.230 0.000 0.818 189 S HN 0.502 nan 8.310 nan 0.000 0.472 190 D N 0.841 121.241 120.400 -0.001 0.000 2.097 190 D HA -0.054 4.587 4.640 0.001 0.000 0.195 190 D C 2.115 178.380 176.300 -0.059 0.000 0.989 190 D CA 1.335 55.319 54.000 -0.026 0.000 0.827 190 D CB -0.612 40.184 40.800 -0.007 0.000 0.966 190 D HN 0.324 nan 8.370 nan 0.000 0.456 191 V N 0.851 120.715 119.914 -0.084 0.000 2.358 191 V HA -0.197 3.924 4.120 0.001 0.000 0.246 191 V C 2.175 178.216 176.094 -0.088 0.000 1.047 191 V CA 1.271 63.518 62.300 -0.089 0.000 1.035 191 V CB -0.652 31.118 31.823 -0.089 0.000 0.658 191 V HN 0.209 nan 8.190 nan 0.000 0.452 192 F N 1.461 121.144 119.950 -0.445 0.000 2.065 192 F HA -0.371 4.156 4.527 0.001 0.000 0.298 192 F C 2.471 178.147 175.800 -0.207 0.000 1.112 192 F CA 2.296 60.043 58.000 -0.422 0.000 1.212 192 F CB -0.134 38.455 39.000 -0.685 0.000 0.975 192 F HN 0.265 nan 8.300 nan 0.000 0.476 193 N N -0.505 118.061 118.700 -0.224 0.000 2.069 193 N HA -0.195 4.545 4.740 0.001 0.000 0.191 193 N C 1.600 177.011 175.510 -0.165 0.000 1.031 193 N CA 2.443 55.326 53.050 -0.279 0.000 0.852 193 N CB -0.363 38.011 38.487 -0.189 0.000 1.018 193 N HN 0.220 nan 8.380 nan 0.000 0.423 194 T N 0.547 115.041 114.554 -0.100 0.000 2.652 194 T HA -0.097 4.253 4.350 0.001 0.000 0.267 194 T C 1.895 176.564 174.700 -0.052 0.000 1.039 194 T CA 1.389 63.451 62.100 -0.064 0.000 1.153 194 T CB -0.332 68.511 68.868 -0.041 0.000 0.863 194 T HN 0.215 nan 8.240 nan 0.000 0.428 195 I N 0.659 121.207 120.570 -0.035 0.000 2.179 195 I HA -0.194 3.977 4.170 0.001 0.000 0.242 195 I C 2.671 178.772 176.117 -0.026 0.000 1.088 195 I CA 1.365 62.658 61.300 -0.012 0.000 1.357 195 I CB -0.337 37.673 38.000 0.017 0.000 1.051 195 I HN 0.207 nan 8.210 nan 0.000 0.409 196 K N 0.893 121.259 120.400 -0.055 0.000 2.032 196 K HA -0.192 4.128 4.320 0.001 0.000 0.209 196 K C 2.173 178.717 176.600 -0.093 0.000 1.048 196 K CA 2.112 58.343 56.287 -0.093 0.000 0.927 196 K CB -0.014 32.351 32.500 -0.226 0.000 0.712 196 K HN 0.210 nan 8.250 nan 0.000 0.441 197 S N -0.471 115.167 115.700 -0.104 0.000 2.447 197 S HA -0.054 4.416 4.470 0.001 0.000 0.233 197 S C 1.745 176.311 174.600 -0.056 0.000 1.006 197 S CA 0.984 59.134 58.200 -0.083 0.000 0.957 197 S CB 0.166 63.316 63.200 -0.084 0.000 0.773 197 S HN 0.579 nan 8.310 nan 0.000 0.507 198 G N 0.510 109.285 108.800 -0.043 0.000 2.838 198 G HA2 0.302 4.263 3.960 0.001 0.000 0.210 198 G HA3 0.302 4.263 3.960 0.001 0.000 0.210 198 G C 0.334 175.226 174.900 -0.014 0.000 1.153 198 G CA -0.277 44.809 45.100 -0.024 0.000 0.778 198 G HN 0.321 nan 8.290 nan 0.000 0.539 199 L N 0.690 121.901 121.223 -0.019 0.000 2.395 199 L HA 0.498 4.838 4.340 0.001 0.000 0.269 199 L C 0.622 177.485 176.870 -0.012 0.000 1.133 199 L CA -0.420 54.412 54.840 -0.013 0.000 0.812 199 L CB 1.179 43.225 42.059 -0.021 0.000 1.125 199 L HN 0.045 nan 8.230 nan 0.000 0.452 200 R N 0.141 120.642 120.500 0.001 0.000 2.912 200 R HA 0.173 4.513 4.340 0.001 0.000 0.262 200 R C 0.195 176.519 176.300 0.040 0.000 1.057 200 R CA -0.758 55.351 56.100 0.014 0.000 0.981 200 R CB 1.331 31.639 30.300 0.012 0.000 1.201 200 R HN 0.451 nan 8.270 nan 0.000 0.484 201 Y N 1.037 121.278 120.300 -0.097 0.000 2.097 201 Y HA -0.290 4.261 4.550 0.001 0.000 0.282 201 Y C 2.249 178.083 175.900 -0.111 0.000 1.152 201 Y CA 2.750 60.795 58.100 -0.092 0.000 1.136 201 Y CB -0.202 38.173 38.460 -0.142 0.000 0.975 201 Y HN 0.754 nan 8.280 nan 0.000 0.498 202 T N -3.390 111.181 114.554 0.029 0.000 2.904 202 T HA -0.156 4.194 4.350 0.001 0.000 0.267 202 T C 1.797 176.588 174.700 0.151 0.000 1.059 202 T CA 1.687 63.717 62.100 -0.116 0.000 1.137 202 T CB -1.220 67.323 68.868 -0.541 0.000 0.879 202 T HN 0.550 nan 8.240 nan 0.000 0.467 203 T N 0.042 114.640 114.554 0.073 0.000 2.942 203 T HA 0.348 4.699 4.350 0.001 0.000 0.265 203 T C 2.338 177.071 174.700 0.056 0.000 1.062 203 T CA 0.692 62.843 62.100 0.085 0.000 1.139 203 T CB -0.687 68.217 68.868 0.059 0.000 0.883 203 T HN 0.469 nan 8.240 nan 0.000 0.468 204 A N 1.310 124.134 122.820 0.007 0.000 1.902 204 A HA 0.083 4.403 4.320 0.001 0.000 0.217 204 A C 2.588 180.150 177.584 -0.036 0.000 1.181 204 A CA 1.534 53.545 52.037 -0.043 0.000 0.623 204 A CB -1.109 17.828 19.000 -0.106 0.000 0.818 204 A HN 0.396 nan 8.150 nan 0.000 0.443 205 V N -0.202 119.710 119.914 -0.004 0.000 2.358 205 V HA -0.216 3.905 4.120 0.001 0.000 0.246 205 V C 2.733 178.886 176.094 0.098 0.000 1.047 205 V CA 2.413 64.744 62.300 0.052 0.000 1.035 205 V CB -1.243 30.689 31.823 0.182 0.000 0.658 205 V HN 0.612 nan 8.190 nan 0.000 0.452 206 T N 0.625 115.270 114.554 0.152 0.000 2.720 206 T HA -0.222 4.129 4.350 0.001 0.000 0.268 206 T C 1.883 176.630 174.700 0.078 0.000 1.037 206 T CA 1.962 64.129 62.100 0.111 0.000 1.144 206 T CB -0.354 68.593 68.868 0.131 0.000 0.864 206 T HN 0.319 nan 8.240 nan 0.000 0.444 207 L N 1.053 122.315 121.223 0.066 0.000 2.027 207 L HA 0.077 4.417 4.340 0.001 0.000 0.206 207 L C 2.194 179.119 176.870 0.093 0.000 1.074 207 L CA 1.417 56.295 54.840 0.064 0.000 0.745 207 L CB -0.934 41.147 42.059 0.035 0.000 0.898 207 L HN 0.181 nan 8.230 nan 0.000 0.433 208 L N -0.704 120.558 121.223 0.065 0.000 2.013 208 L HA -0.234 4.107 4.340 0.001 0.000 0.212 208 L C 2.262 179.302 176.870 0.284 0.000 1.073 208 L CA 2.057 56.971 54.840 0.123 0.000 0.753 208 L CB -0.586 41.444 42.059 -0.050 0.000 0.890 208 L HN 0.330 nan 8.230 nan 0.000 0.432 209 L N -1.056 120.278 121.223 0.185 0.000 2.109 209 L HA -0.063 4.277 4.340 0.001 0.000 0.207 209 L C 2.688 179.683 176.870 0.207 0.000 1.086 209 L CA 0.871 55.846 54.840 0.225 0.000 0.760 209 L CB -0.997 41.134 42.059 0.119 0.000 0.910 209 L HN 0.349 nan 8.230 nan 0.000 0.437 210 A N -0.198 122.710 122.820 0.147 0.000 1.883 210 A HA -0.303 4.018 4.320 0.001 0.000 0.217 210 A C 2.225 179.891 177.584 0.136 0.000 1.186 210 A CA 1.828 53.928 52.037 0.105 0.000 0.624 210 A CB -0.958 18.080 19.000 0.063 0.000 0.822 210 A HN 0.451 nan 8.150 nan 0.000 0.444 211 Y N -0.675 119.643 120.300 0.030 0.000 2.070 211 Y HA -0.223 4.327 4.550 0.001 0.000 0.280 211 Y C 1.940 177.802 175.900 -0.064 0.000 1.148 211 Y CA 2.146 60.209 58.100 -0.061 0.000 1.125 211 Y CB -0.586 37.763 38.460 -0.185 0.000 0.975 211 Y HN 0.259 nan 8.280 nan 0.000 0.492 212 F N -0.245 119.818 119.950 0.188 0.000 2.502 212 F HA 0.009 4.536 4.527 0.001 0.000 0.298 212 F C 2.393 178.300 175.800 0.178 0.000 1.111 212 F CA 0.878 58.956 58.000 0.130 0.000 1.445 212 F CB -0.717 38.436 39.000 0.254 0.000 1.081 212 F HN 0.178 nan 8.300 nan 0.000 0.558 213 A N -0.638 122.344 122.820 0.271 0.000 2.067 213 A HA 0.273 4.594 4.320 0.001 0.000 0.217 213 A C 2.177 179.808 177.584 0.079 0.000 1.156 213 A CA 1.229 53.374 52.037 0.181 0.000 0.683 213 A CB -0.673 18.400 19.000 0.122 0.000 0.808 213 A HN 0.233 nan 8.150 nan 0.000 0.455 214 A N -0.131 122.696 122.820 0.012 0.000 2.229 214 A HA 0.417 4.738 4.320 0.001 0.000 0.211 214 A C 0.984 178.519 177.584 -0.082 0.000 1.193 214 A CA 0.023 52.038 52.037 -0.036 0.000 0.879 214 A CB -0.525 18.455 19.000 -0.035 0.000 0.911 214 A HN 0.672 nan 8.150 nan 0.000 0.492 215 I N -1.886 118.579 120.570 -0.174 0.000 2.813 215 I HA 0.503 4.674 4.170 0.001 0.000 0.287 215 I C 0.695 176.778 176.117 -0.058 0.000 1.196 215 I CA 0.363 61.543 61.300 -0.200 0.000 1.421 215 I CB -0.129 37.652 38.000 -0.365 0.000 1.365 215 I HN 0.545 nan 8.210 nan 0.000 0.591 216 G N 0.000 108.776 108.800 -0.040 0.000 5.446 216 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 216 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 216 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 216 G HN 0.000 nan 8.290 nan 0.000 0.925