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 1a5f_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTTGEKVT MTcKSSQSLL NSGAQKNYLT WYQQKPGQSP DATA SEQUENCE KLLIYWASTR ESGVPDRFTG SGSGTDFTLS ISGVQAEDLA VYYcQNNYNY DATA SEQUENCE PLTFGAGTKL ELKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.036 0.000 2.045 1 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.033 121.627 120.570 0.040 0.000 2.307 2 I HA 0.347 4.517 4.170 0.000 0.000 0.289 2 I C -0.430 175.713 176.117 0.044 0.000 1.021 2 I CA -0.864 60.470 61.300 0.056 0.000 1.224 2 I CB 1.258 39.310 38.000 0.086 0.000 1.376 2 I HN 0.034 nan 8.210 nan 0.000 0.470 3 V N 7.710 127.653 119.914 0.048 0.000 2.408 3 V HA 0.207 4.327 4.120 0.000 0.000 0.267 3 V C 0.411 176.539 176.094 0.057 0.000 1.047 3 V CA -0.392 61.936 62.300 0.047 0.000 0.937 3 V CB 1.033 32.881 31.823 0.043 0.000 0.999 3 V HN 0.545 nan 8.190 nan 0.000 0.472 4 M N 4.784 124.418 119.600 0.056 0.000 2.108 4 M HA 0.319 4.799 4.480 0.000 0.000 0.347 4 M C 0.141 176.486 176.300 0.075 0.000 1.326 4 M CA 0.027 55.364 55.300 0.062 0.000 1.126 4 M CB 0.249 32.877 32.600 0.046 0.000 1.606 4 M HN 0.485 nan 8.290 nan 0.000 0.462 5 T N 4.868 119.469 114.554 0.079 0.000 2.770 5 T HA 0.625 4.975 4.350 0.000 0.000 0.283 5 T C -0.172 174.586 174.700 0.097 0.000 0.988 5 T CA -0.807 61.341 62.100 0.081 0.000 0.957 5 T CB 0.896 69.803 68.868 0.066 0.000 0.930 5 T HN 0.625 nan 8.240 nan 0.000 0.443 6 Q N 1.105 120.970 119.800 0.109 0.000 2.269 6 Q HA 0.679 5.019 4.340 0.000 0.000 0.263 6 Q C -1.024 175.050 176.000 0.123 0.000 0.983 6 Q CA -0.984 54.900 55.803 0.136 0.000 0.777 6 Q CB 1.570 30.405 28.738 0.162 0.000 1.273 6 Q HN 0.558 nan 8.270 nan 0.000 0.440 7 S N 1.809 117.577 115.700 0.112 0.000 2.600 7 S HA 0.870 5.340 4.470 0.000 0.000 0.300 7 S C -2.577 172.074 174.600 0.086 0.000 1.087 7 S CA -1.347 56.906 58.200 0.087 0.000 0.965 7 S CB 1.386 64.624 63.200 0.065 0.000 1.089 7 S HN 0.529 nan 8.310 nan 0.000 0.496 8 P HA 0.415 nan 4.420 nan 0.000 0.284 8 P C 0.738 178.072 177.300 0.057 0.000 1.292 8 P CA -0.834 62.297 63.100 0.052 0.000 0.800 8 P CB 0.571 32.293 31.700 0.037 0.000 1.188 9 S N -2.054 113.671 115.700 0.042 0.000 2.419 9 S HA -0.005 4.466 4.470 0.000 0.000 0.233 9 S C 0.897 175.518 174.600 0.035 0.000 1.016 9 S CA 0.773 58.996 58.200 0.038 0.000 0.974 9 S CB -0.400 62.813 63.200 0.020 0.000 0.786 9 S HN 0.462 nan 8.310 nan 0.000 0.492 10 S N -0.344 115.376 115.700 0.033 0.000 2.556 10 S HA 0.703 5.173 4.470 0.000 0.000 0.271 10 S C -1.949 172.676 174.600 0.041 0.000 1.135 10 S CA -0.831 57.393 58.200 0.040 0.000 0.858 10 S CB 1.671 64.888 63.200 0.029 0.000 1.114 10 S HN 0.341 nan 8.310 nan 0.000 0.468 11 L N 3.282 124.534 121.223 0.049 0.000 2.438 11 L HA 0.606 4.946 4.340 0.000 0.000 0.270 11 L C -0.527 176.377 176.870 0.056 0.000 0.972 11 L CA 0.053 54.918 54.840 0.042 0.000 0.831 11 L CB 2.049 44.123 42.059 0.025 0.000 1.273 11 L HN 0.722 nan 8.230 nan 0.000 0.405 12 T N 3.692 118.284 114.554 0.064 0.000 2.737 12 T HA 0.407 4.757 4.350 0.000 0.000 0.296 12 T C -0.234 174.503 174.700 0.061 0.000 0.922 12 T CA -0.189 61.968 62.100 0.094 0.000 1.079 12 T CB 0.909 69.847 68.868 0.116 0.000 0.892 12 T HN 0.420 nan 8.240 nan 0.000 0.514 13 V N 4.290 124.236 119.914 0.054 0.000 2.513 13 V HA 0.529 4.649 4.120 0.000 0.000 0.299 13 V C 0.010 176.108 176.094 0.006 0.000 1.035 13 V CA -0.445 61.864 62.300 0.014 0.000 0.889 13 V CB 1.941 33.760 31.823 -0.006 0.000 0.988 13 V HN 1.019 nan 8.190 nan 0.000 0.440 14 T N 4.338 118.885 114.554 -0.012 0.000 2.875 14 T HA 0.346 4.696 4.350 0.000 0.000 0.284 14 T C 0.041 174.720 174.700 -0.036 0.000 0.995 14 T CA -0.276 61.810 62.100 -0.023 0.000 1.060 14 T CB 0.963 69.818 68.868 -0.022 0.000 0.967 14 T HN 0.841 nan 8.240 nan 0.000 0.476 15 T N 2.168 116.698 114.554 -0.040 0.000 2.934 15 T HA 0.368 4.718 4.350 0.000 0.000 0.306 15 T C 1.614 176.286 174.700 -0.047 0.000 1.042 15 T CA 0.558 62.632 62.100 -0.043 0.000 1.145 15 T CB 0.165 69.007 68.868 -0.043 0.000 0.982 15 T HN 1.056 nan 8.240 nan 0.000 0.544 16 G N 0.567 109.334 108.800 -0.055 0.000 2.212 16 G HA2 -0.183 3.777 3.960 0.000 0.000 0.266 16 G HA3 -0.183 3.777 3.960 0.000 0.000 0.266 16 G C 0.158 175.019 174.900 -0.066 0.000 0.978 16 G CA 0.648 45.713 45.100 -0.059 0.000 0.632 16 G HN 1.177 nan 8.290 nan 0.000 0.537 17 E N 0.378 120.539 120.200 -0.066 0.000 2.622 17 E HA 0.698 5.048 4.350 0.000 0.000 0.255 17 E C 0.381 176.925 176.600 -0.093 0.000 1.313 17 E CA 0.209 56.568 56.400 -0.068 0.000 1.011 17 E CB 0.320 29.988 29.700 -0.055 0.000 1.173 17 E HN 0.737 nan 8.360 nan 0.000 0.601 18 K N 0.722 121.069 120.400 -0.089 0.000 2.334 18 K HA 0.480 4.801 4.320 0.000 0.000 0.265 18 K C -1.184 175.350 176.600 -0.111 0.000 1.039 18 K CA -0.364 55.857 56.287 -0.111 0.000 0.920 18 K CB 1.090 33.535 32.500 -0.091 0.000 1.160 18 K HN 0.325 nan 8.250 nan 0.000 0.451 19 V N 3.237 123.063 119.914 -0.147 0.000 2.743 19 V HA 0.328 4.448 4.120 0.000 0.000 0.301 19 V C -0.328 175.675 176.094 -0.152 0.000 1.057 19 V CA -0.134 62.083 62.300 -0.139 0.000 1.006 19 V CB 1.986 33.711 31.823 -0.163 0.000 1.024 19 V HN 0.850 nan 8.190 nan 0.000 0.473 20 T N 6.213 120.699 114.554 -0.113 0.000 2.985 20 T HA 0.486 4.836 4.350 0.000 0.000 0.315 20 T C -0.382 174.277 174.700 -0.068 0.000 1.001 20 T CA -0.328 61.712 62.100 -0.101 0.000 1.016 20 T CB 0.787 69.619 68.868 -0.060 0.000 0.993 20 T HN 0.472 nan 8.240 nan 0.000 0.454 21 M N 1.790 121.335 119.600 -0.092 0.000 2.359 21 M HA 0.529 5.009 4.480 0.000 0.000 0.322 21 M C 0.392 176.773 176.300 0.135 0.000 1.166 21 M CA -0.458 54.849 55.300 0.012 0.000 1.067 21 M CB 1.346 33.941 32.600 -0.009 0.000 1.523 21 M HN 0.359 nan 8.290 nan 0.000 0.467 22 T N 0.431 115.124 114.554 0.233 0.000 2.907 22 T HA 0.562 4.912 4.350 0.000 0.000 0.292 22 T C -1.697 173.220 174.700 0.362 0.000 1.043 22 T CA -0.532 61.740 62.100 0.286 0.000 1.003 22 T CB 1.863 70.829 68.868 0.162 0.000 1.084 22 T HN 0.842 nan 8.240 nan 0.000 0.483 23 c N 2.989 121.808 118.600 0.364 0.000 2.898 23 c HA 0.896 5.466 4.570 0.000 0.000 0.304 23 c C -1.367 172.857 174.090 0.224 0.000 1.237 23 c CA -0.529 55.956 56.329 0.259 0.000 1.529 23 c CB 1.214 43.829 42.510 0.174 0.000 2.021 23 c HN 1.031 nan 8.230 nan 0.000 0.474 24 K N 2.026 122.523 120.400 0.162 0.000 2.556 24 K HA 0.752 5.072 4.320 0.000 0.000 0.274 24 K C -1.166 175.504 176.600 0.117 0.000 0.966 24 K CA -0.145 56.203 56.287 0.102 0.000 0.865 24 K CB 2.218 34.745 32.500 0.046 0.000 1.444 24 K HN 0.970 nan 8.250 nan 0.000 0.433 25 S N -0.241 115.517 115.700 0.097 0.000 2.595 25 S HA 0.302 4.772 4.470 0.000 0.000 0.281 25 S C 0.665 175.303 174.600 0.065 0.000 1.117 25 S CA -0.309 57.953 58.200 0.103 0.000 0.873 25 S CB 1.506 64.808 63.200 0.169 0.000 1.108 25 S HN 0.697 nan 8.310 nan 0.000 0.477 26 S N 1.413 117.152 115.700 0.064 0.000 2.335 26 S HA -0.018 4.452 4.470 0.000 0.000 0.216 26 S C 0.631 175.264 174.600 0.056 0.000 1.032 26 S CA 0.684 58.914 58.200 0.051 0.000 1.000 26 S CB -0.813 62.416 63.200 0.048 0.000 0.928 26 S HN 0.758 nan 8.310 nan 0.000 0.434 27 Q N 1.143 120.991 119.800 0.079 0.000 2.256 27 Q HA 0.609 4.949 4.340 0.000 0.000 0.232 27 Q C -0.249 175.807 176.000 0.093 0.000 0.965 27 Q CA -0.190 55.669 55.803 0.094 0.000 0.908 27 Q CB 1.158 29.981 28.738 0.143 0.000 1.209 27 Q HN 0.357 nan 8.270 nan 0.000 0.489 28 S N 0.093 115.835 115.700 0.069 0.000 2.584 28 S HA 0.292 4.763 4.470 0.000 0.000 0.273 28 S C 0.291 174.839 174.600 -0.087 0.000 1.311 28 S CA -0.393 57.819 58.200 0.018 0.000 1.034 28 S CB 0.189 63.384 63.200 -0.007 0.000 0.939 28 S HN 0.549 nan 8.310 nan 0.000 0.513 29 L N 3.775 124.918 121.223 -0.132 0.000 2.728 29 L HA 0.367 4.707 4.340 0.000 0.000 0.238 29 L C 0.621 177.097 176.870 -0.657 0.000 1.143 29 L CA -0.097 54.418 54.840 -0.541 0.000 0.937 29 L CB -0.139 41.856 42.059 -0.108 0.000 1.225 29 L HN 0.475 nan 8.230 nan 0.000 0.507 30 L N 1.583 122.611 121.223 -0.324 0.000 2.485 30 L HA 0.012 4.352 4.340 0.000 0.000 0.275 30 L C 0.348 177.076 176.870 -0.238 0.000 1.207 30 L CA 0.517 55.264 54.840 -0.154 0.000 0.855 30 L CB 0.605 42.635 42.059 -0.048 0.000 1.114 30 L HN 0.302 nan 8.230 nan 0.000 0.485 31 N N 1.808 120.483 118.700 -0.041 0.000 2.898 31 N HA 0.087 4.828 4.740 0.000 0.000 0.245 31 N C 0.725 176.259 175.510 0.039 0.000 1.185 31 N CA -0.356 52.722 53.050 0.045 0.000 0.879 31 N CB 0.754 39.289 38.487 0.080 0.000 1.157 31 N HN 0.658 nan 8.380 nan 0.000 0.503 32 S N 1.000 116.719 115.700 0.032 0.000 2.462 32 S HA -0.211 4.259 4.470 0.000 0.000 0.251 32 S C 1.638 176.246 174.600 0.013 0.000 1.018 32 S CA 1.451 59.663 58.200 0.020 0.000 0.988 32 S CB -0.189 63.026 63.200 0.024 0.000 0.766 32 S HN 0.761 nan 8.310 nan 0.000 0.504 33 G N 1.507 110.316 108.800 0.015 0.000 2.654 33 G HA2 0.163 4.123 3.960 0.000 0.000 0.215 33 G HA3 0.163 4.123 3.960 0.000 0.000 0.215 33 G C 1.520 176.419 174.900 -0.002 0.000 1.310 33 G CA 0.463 45.565 45.100 0.004 0.000 0.866 33 G HN 0.574 nan 8.290 nan 0.000 0.558 34 A N -1.599 121.224 122.820 0.005 0.000 2.125 34 A HA 0.061 4.381 4.320 0.000 0.000 0.219 34 A C 1.692 179.248 177.584 -0.046 0.000 1.156 34 A CA 2.058 54.086 52.037 -0.016 0.000 0.671 34 A CB -0.268 18.757 19.000 0.042 0.000 0.794 34 A HN 0.408 nan 8.150 nan 0.000 0.459 35 Q N -1.990 117.805 119.800 -0.009 0.000 2.406 35 Q HA -0.213 4.128 4.340 0.000 0.000 0.236 35 Q C -0.291 175.689 176.000 -0.032 0.000 0.799 35 Q CA 1.917 57.709 55.803 -0.018 0.000 1.286 35 Q CB -1.913 26.806 28.738 -0.031 0.000 1.615 35 Q HN 1.002 nan 8.270 nan 0.000 0.621 36 K N 0.324 120.700 120.400 -0.039 0.000 2.207 36 K HA 0.527 4.847 4.320 0.000 0.000 0.255 36 K C -0.123 176.496 176.600 0.031 0.000 0.941 36 K CA -0.747 55.480 56.287 -0.100 0.000 0.825 36 K CB 1.221 33.470 32.500 -0.419 0.000 1.119 36 K HN -0.082 nan 8.250 nan 0.000 0.430 37 N N 2.526 121.237 118.700 0.019 0.000 2.420 37 N HA -0.000 4.740 4.740 0.000 0.000 0.262 37 N C -0.934 174.548 175.510 -0.045 0.000 1.144 37 N CA -0.142 52.930 53.050 0.037 0.000 0.952 37 N CB 0.250 38.796 38.487 0.097 0.000 1.081 37 N HN 0.470 nan 8.380 nan 0.000 0.480 38 Y N 2.250 122.521 120.300 -0.047 0.000 2.734 38 Y HA 0.150 4.700 4.550 0.000 0.000 0.353 38 Y C 0.037 175.908 175.900 -0.047 0.000 1.244 38 Y CA -0.134 58.005 58.100 0.064 0.000 1.950 38 Y CB -0.229 38.339 38.460 0.181 0.000 2.028 38 Y HN 0.434 nan 8.280 nan 0.000 0.421 39 L N 1.185 122.312 121.223 -0.159 0.000 2.404 39 L HA 0.556 4.896 4.340 0.000 0.000 0.272 39 L C -0.163 176.606 176.870 -0.168 0.000 0.980 39 L CA -0.098 54.571 54.840 -0.286 0.000 0.836 39 L CB 1.517 43.140 42.059 -0.727 0.000 1.238 39 L HN 0.094 nan 8.230 nan 0.000 0.408 40 T N 2.799 117.291 114.554 -0.104 0.000 2.881 40 T HA 0.460 4.810 4.350 0.000 0.000 0.278 40 T C -1.403 173.306 174.700 0.015 0.000 0.982 40 T CA 0.168 62.285 62.100 0.027 0.000 0.989 40 T CB 0.739 69.691 68.868 0.139 0.000 1.058 40 T HN 0.575 nan 8.240 nan 0.000 0.529 41 W N 0.912 122.239 121.300 0.044 0.000 2.830 41 W HA 0.539 5.199 4.660 0.000 0.000 0.335 41 W C -1.292 175.236 176.519 0.014 0.000 1.043 41 W CA -0.729 56.678 57.345 0.103 0.000 1.239 41 W CB 1.139 30.634 29.460 0.060 0.000 1.378 41 W HN 0.591 nan 8.180 nan 0.000 0.456 42 Y N 1.603 122.153 120.300 0.416 0.000 2.587 42 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 42 Y C -0.025 175.966 175.900 0.151 0.000 1.065 42 Y CA -0.932 57.310 58.100 0.237 0.000 1.126 42 Y CB 2.433 41.022 38.460 0.214 0.000 1.279 42 Y HN 0.291 nan 8.280 nan 0.000 0.489 43 Q N 2.257 122.132 119.800 0.124 0.000 2.331 43 Q HA 0.406 4.746 4.340 0.000 0.000 0.272 43 Q C -1.915 174.026 176.000 -0.100 0.000 1.062 43 Q CA -0.854 54.773 55.803 -0.294 0.000 0.806 43 Q CB 2.390 30.832 28.738 -0.493 0.000 1.312 43 Q HN 0.783 nan 8.270 nan 0.000 0.431 44 Q N 2.819 122.533 119.800 -0.143 0.000 2.372 44 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 44 Q C -1.737 174.225 176.000 -0.063 0.000 1.078 44 Q CA -0.610 55.182 55.803 -0.017 0.000 0.806 44 Q CB 2.108 30.933 28.738 0.145 0.000 1.332 44 Q HN 0.553 nan 8.270 nan 0.000 0.435 45 K N 3.255 123.639 120.400 -0.026 0.000 2.371 45 K HA 0.448 4.769 4.320 0.000 0.000 0.251 45 K C -2.614 173.989 176.600 0.004 0.000 0.934 45 K CA -2.211 54.067 56.287 -0.014 0.000 0.798 45 K CB 1.985 34.478 32.500 -0.012 0.000 1.204 45 K HN 0.401 nan 8.250 nan 0.000 0.427 46 P HA -0.080 nan 4.420 nan 0.000 0.243 46 P C 0.221 177.529 177.300 0.013 0.000 1.134 46 P CA 1.265 64.376 63.100 0.018 0.000 1.109 46 P CB -0.098 31.618 31.700 0.026 0.000 1.140 47 G N 1.346 110.151 108.800 0.009 0.000 2.143 47 G HA2 -0.133 3.827 3.960 0.000 0.000 0.175 47 G HA3 -0.133 3.827 3.960 0.000 0.000 0.175 47 G C -0.181 174.720 174.900 0.003 0.000 1.004 47 G CA -0.597 44.506 45.100 0.006 0.000 0.671 47 G HN 0.449 nan 8.290 nan 0.000 0.512 48 Q N -0.147 119.654 119.800 0.002 0.000 2.587 48 Q HA 0.769 5.109 4.340 0.000 0.000 0.293 48 Q C -0.249 175.749 176.000 -0.003 0.000 1.083 48 Q CA -0.607 55.197 55.803 0.001 0.000 0.792 48 Q CB 1.387 30.127 28.738 0.003 0.000 1.484 48 Q HN 0.210 nan 8.270 nan 0.000 0.446 49 S N 1.049 116.750 115.700 0.001 0.000 2.687 49 S HA 0.633 5.103 4.470 0.000 0.000 0.283 49 S C -2.250 172.363 174.600 0.023 0.000 1.170 49 S CA -0.937 57.260 58.200 -0.006 0.000 1.008 49 S CB 0.674 63.877 63.200 0.004 0.000 1.026 49 S HN 0.334 nan 8.310 nan 0.000 0.541 50 P HA 0.256 nan 4.420 nan 0.000 0.272 50 P C -0.908 176.585 177.300 0.322 0.000 1.230 50 P CA -0.368 62.822 63.100 0.149 0.000 0.788 50 P CB 0.429 32.090 31.700 -0.066 0.000 0.949 51 K N 2.001 122.580 120.400 0.298 0.000 2.345 51 K HA 0.412 4.732 4.320 0.000 0.000 0.255 51 K C -1.207 175.298 176.600 -0.159 0.000 0.934 51 K CA -0.882 55.449 56.287 0.073 0.000 0.801 51 K CB 0.715 33.200 32.500 -0.024 0.000 1.137 51 K HN 0.218 nan 8.250 nan 0.000 0.424 52 L N 6.212 127.217 121.223 -0.364 0.000 2.325 52 L HA 0.151 4.491 4.340 0.000 0.000 0.284 52 L C -0.206 176.483 176.870 -0.302 0.000 1.089 52 L CA 0.035 54.509 54.840 -0.610 0.000 0.836 52 L CB 0.542 42.281 42.059 -0.535 0.000 1.184 52 L HN 0.833 nan 8.230 nan 0.000 0.444 53 L N 6.118 127.180 121.223 -0.269 0.000 2.221 53 L HA 0.357 4.697 4.340 0.000 0.000 0.202 53 L C 0.616 177.382 176.870 -0.172 0.000 1.074 53 L CA 0.941 55.633 54.840 -0.247 0.000 0.795 53 L CB -0.377 41.478 42.059 -0.339 0.000 0.960 53 L HN 0.504 nan 8.230 nan 0.000 0.458 54 I N -1.753 118.767 120.570 -0.084 0.000 2.913 54 I HA 0.299 4.469 4.170 0.000 0.000 0.302 54 I C -1.275 174.841 176.117 -0.002 0.000 1.246 54 I CA -0.976 60.269 61.300 -0.093 0.000 1.010 54 I CB 2.574 40.568 38.000 -0.010 0.000 1.259 54 I HN -0.003 nan 8.210 nan 0.000 0.434 55 Y N 0.967 121.216 120.300 -0.085 0.000 2.644 55 Y HA 0.558 5.108 4.550 0.000 0.000 0.338 55 Y C -0.861 175.003 175.900 -0.061 0.000 1.119 55 Y CA -1.699 56.294 58.100 -0.179 0.000 1.060 55 Y CB 0.537 38.742 38.460 -0.424 0.000 1.294 55 Y HN 0.608 nan 8.280 nan 0.000 0.472 56 W N 0.951 122.255 121.300 0.006 0.000 4.551 56 W HA -0.260 4.400 4.660 0.000 0.000 0.343 56 W C 1.173 177.609 176.519 -0.138 0.000 1.269 56 W CA 2.696 59.951 57.345 -0.150 0.000 0.799 56 W CB -1.968 27.461 29.460 -0.052 0.000 2.352 56 W HN 1.727 nan 8.180 nan 0.000 1.462 57 A N -2.465 120.393 122.820 0.063 0.000 3.261 57 A HA -0.348 3.973 4.320 0.000 0.000 0.240 57 A C 1.408 179.068 177.584 0.127 0.000 0.644 57 A CA 3.251 55.317 52.037 0.048 0.000 1.228 57 A CB -1.935 17.083 19.000 0.030 0.000 1.281 57 A HN 1.460 nan 8.150 nan 0.000 0.685 58 S N -2.118 113.620 115.700 0.064 0.000 3.101 58 S HA 0.461 4.932 4.470 0.000 0.000 0.252 58 S C -0.055 174.499 174.600 -0.077 0.000 0.920 58 S CA 0.710 58.918 58.200 0.013 0.000 1.158 58 S CB 0.112 63.337 63.200 0.043 0.000 1.125 58 S HN 0.889 nan 8.310 nan 0.000 0.608 59 T N 3.147 117.573 114.554 -0.213 0.000 2.738 59 T HA 0.401 4.751 4.350 0.000 0.000 0.298 59 T C 0.030 174.361 174.700 -0.614 0.000 0.962 59 T CA -0.334 61.513 62.100 -0.422 0.000 0.972 59 T CB 0.807 69.335 68.868 -0.565 0.000 0.928 59 T HN 0.309 nan 8.240 nan 0.000 0.474 60 R N 2.359 122.664 120.500 -0.326 0.000 2.643 60 R HA 0.154 4.494 4.340 0.000 0.000 0.270 60 R C 0.481 176.642 176.300 -0.233 0.000 1.061 60 R CA -0.207 55.749 56.100 -0.240 0.000 1.107 60 R CB 0.484 30.721 30.300 -0.106 0.000 0.999 60 R HN 0.502 nan 8.270 nan 0.000 0.460 61 E N 0.589 120.706 120.200 -0.139 0.000 2.283 61 E HA 0.102 4.452 4.350 0.000 0.000 0.267 61 E C -0.595 175.993 176.600 -0.020 0.000 1.045 61 E CA -0.225 56.164 56.400 -0.019 0.000 0.884 61 E CB 1.592 31.297 29.700 0.008 0.000 1.106 61 E HN 0.539 nan 8.360 nan 0.000 0.408 62 S N 1.111 116.816 115.700 0.008 0.000 2.870 62 S HA 0.224 4.695 4.470 0.000 0.000 0.334 62 S C 0.890 175.484 174.600 -0.011 0.000 1.115 62 S CA 0.655 58.855 58.200 -0.000 0.000 1.570 62 S CB -0.543 62.660 63.200 0.005 0.000 1.405 62 S HN 0.727 nan 8.310 nan 0.000 0.605 63 G N 1.194 109.987 108.800 -0.012 0.000 2.318 63 G HA2 -0.185 3.775 3.960 0.000 0.000 0.172 63 G HA3 -0.185 3.775 3.960 0.000 0.000 0.172 63 G C -0.009 174.883 174.900 -0.013 0.000 1.002 63 G CA -0.450 44.645 45.100 -0.009 0.000 0.697 63 G HN 0.604 nan 8.290 nan 0.000 0.483 64 V N 1.873 121.768 119.914 -0.031 0.000 2.686 64 V HA 0.444 4.565 4.120 0.000 0.000 0.295 64 V C -1.523 174.607 176.094 0.061 0.000 1.055 64 V CA -1.159 61.117 62.300 -0.040 0.000 1.050 64 V CB 1.173 32.924 31.823 -0.120 0.000 0.984 64 V HN 0.114 nan 8.190 nan 0.000 0.482 65 P HA 0.176 nan 4.420 nan 0.000 0.275 65 P C 0.076 177.476 177.300 0.165 0.000 1.227 65 P CA -0.341 62.864 63.100 0.175 0.000 0.781 65 P CB 0.467 32.298 31.700 0.218 0.000 0.906 66 D N 2.699 123.142 120.400 0.072 0.000 2.315 66 D HA -0.238 4.402 4.640 0.000 0.000 0.211 66 D C 1.318 177.625 176.300 0.011 0.000 0.977 66 D CA 1.094 55.116 54.000 0.037 0.000 0.894 66 D CB -0.591 40.215 40.800 0.009 0.000 0.910 66 D HN 0.461 nan 8.370 nan 0.000 0.490 67 R N -0.576 119.912 120.500 -0.021 0.000 2.316 67 R HA 0.027 4.367 4.340 0.000 0.000 0.202 67 R C -0.238 175.902 176.300 -0.266 0.000 1.029 67 R CA 0.168 56.176 56.100 -0.154 0.000 1.018 67 R CB -0.512 29.657 30.300 -0.217 0.000 0.888 67 R HN 0.066 nan 8.270 nan 0.000 0.471 68 F N 1.217 121.119 119.950 -0.080 0.000 2.405 68 F HA 0.338 4.865 4.527 0.000 0.000 0.355 68 F C 0.010 175.734 175.800 -0.125 0.000 1.121 68 F CA -0.132 57.801 58.000 -0.112 0.000 1.112 68 F CB 2.111 41.058 39.000 -0.087 0.000 1.126 68 F HN -0.187 nan 8.300 nan 0.000 0.481 69 T N 2.701 117.265 114.554 0.018 0.000 2.881 69 T HA 0.576 4.926 4.350 0.000 0.000 0.290 69 T C 0.082 174.730 174.700 -0.087 0.000 1.000 69 T CA -0.765 61.313 62.100 -0.036 0.000 0.978 69 T CB 1.421 70.260 68.868 -0.048 0.000 0.997 69 T HN 0.763 nan 8.240 nan 0.000 0.443 70 G N 1.821 110.584 108.800 -0.063 0.000 2.451 70 G HA2 0.684 4.644 3.960 0.000 0.000 0.303 70 G HA3 0.684 4.644 3.960 0.000 0.000 0.303 70 G C -0.764 174.157 174.900 0.036 0.000 1.166 70 G CA -0.420 44.657 45.100 -0.039 0.000 0.884 70 G HN 0.834 nan 8.290 nan 0.000 0.514 71 S N -1.580 114.194 115.700 0.124 0.000 2.655 71 S HA 0.882 5.352 4.470 0.000 0.000 0.266 71 S C -0.243 174.540 174.600 0.305 0.000 1.149 71 S CA -0.206 58.086 58.200 0.153 0.000 0.818 71 S CB 1.353 64.606 63.200 0.088 0.000 1.130 71 S HN 2.393 nan 8.310 nan 0.000 0.476 72 G N -0.168 108.799 108.800 0.279 0.000 2.428 72 G HA2 0.425 4.386 3.960 0.000 0.000 0.681 72 G HA3 0.425 4.386 3.960 0.000 0.000 0.681 72 G C -0.916 174.172 174.900 0.313 0.000 1.340 72 G CA -0.103 45.216 45.100 0.365 0.000 0.915 72 G HN 1.605 nan 8.290 nan 0.000 0.645 73 S N 0.204 115.885 115.700 -0.033 0.000 2.605 73 S HA 0.792 5.262 4.470 0.000 0.000 0.279 73 S C 0.879 175.334 174.600 -0.243 0.000 1.166 73 S CA 1.370 59.569 58.200 -0.003 0.000 0.975 73 S CB 0.795 64.001 63.200 0.010 0.000 1.111 73 S HN 2.972 nan 8.310 nan 0.000 0.465 74 G N 3.829 112.564 108.800 -0.109 0.000 3.226 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.270 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.270 74 G C 0.910 175.651 174.900 -0.265 0.000 1.592 74 G CA 1.156 46.170 45.100 -0.143 0.000 1.055 74 G HN 1.839 nan 8.290 nan 0.000 0.582 75 T N -2.052 112.239 114.554 -0.438 0.000 2.971 75 T HA 0.373 4.723 4.350 0.000 0.000 0.252 75 T C 0.205 174.537 174.700 -0.614 0.000 1.022 75 T CA 1.067 62.956 62.100 -0.352 0.000 0.980 75 T CB 0.634 69.421 68.868 -0.135 0.000 1.044 75 T HN 0.439 nan 8.240 nan 0.000 0.501 76 D N 1.410 121.329 120.400 -0.800 0.000 2.392 76 D HA 0.528 5.168 4.640 0.000 0.000 0.228 76 D C -1.281 174.629 176.300 -0.650 0.000 1.074 76 D CA -0.211 53.463 54.000 -0.543 0.000 0.838 76 D CB 1.138 41.790 40.800 -0.247 0.000 1.067 76 D HN 0.252 nan 8.370 nan 0.000 0.511 77 F N 0.148 120.176 119.950 0.129 0.000 2.603 77 F HA 0.501 5.028 4.527 0.000 0.000 0.317 77 F C 0.640 176.622 175.800 0.303 0.000 1.066 77 F CA -0.838 57.288 58.000 0.211 0.000 0.941 77 F CB 2.052 41.203 39.000 0.252 0.000 1.291 77 F HN 0.011 nan 8.300 nan 0.000 0.472 78 T N -0.351 114.499 114.554 0.493 0.000 2.900 78 T HA 0.658 5.008 4.350 0.000 0.000 0.303 78 T C -1.806 172.898 174.700 0.007 0.000 1.142 78 T CA -0.728 61.551 62.100 0.298 0.000 1.007 78 T CB 1.853 70.796 68.868 0.124 0.000 1.156 78 T HN 0.659 nan 8.240 nan 0.000 0.490 79 L N 2.162 123.194 121.223 -0.317 0.000 2.301 79 L HA 0.662 5.002 4.340 0.000 0.000 0.278 79 L C -0.631 176.027 176.870 -0.353 0.000 1.022 79 L CA -0.223 54.216 54.840 -0.670 0.000 0.854 79 L CB 1.162 42.448 42.059 -1.288 0.000 1.226 79 L HN 0.807 nan 8.230 nan 0.000 0.429 80 S N 6.623 122.176 115.700 -0.245 0.000 2.422 80 S HA 0.575 5.046 4.470 0.000 0.000 0.298 80 S C -0.030 174.412 174.600 -0.264 0.000 1.118 80 S CA -0.342 57.734 58.200 -0.207 0.000 1.083 80 S CB 0.450 63.569 63.200 -0.136 0.000 0.971 80 S HN 0.522 nan 8.310 nan 0.000 0.478 81 I N 2.784 123.145 120.570 -0.349 0.000 2.306 81 I HA 0.261 4.432 4.170 0.000 0.000 0.288 81 I C 0.336 176.243 176.117 -0.351 0.000 1.036 81 I CA -0.232 60.750 61.300 -0.529 0.000 1.221 81 I CB 1.129 38.749 38.000 -0.634 0.000 1.385 81 I HN 0.454 nan 8.210 nan 0.000 0.472 82 S N 4.591 120.113 115.700 -0.297 0.000 2.462 82 S HA 0.654 5.124 4.470 0.000 0.000 0.294 82 S C 0.508 174.990 174.600 -0.197 0.000 1.144 82 S CA 0.108 58.189 58.200 -0.199 0.000 1.088 82 S CB 1.093 64.206 63.200 -0.145 0.000 1.009 82 S HN 1.027 nan 8.310 nan 0.000 0.484 83 G N 2.967 111.674 108.800 -0.155 0.000 2.452 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.275 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.275 83 G C -0.087 174.718 174.900 -0.158 0.000 1.131 83 G CA -0.071 44.950 45.100 -0.131 0.000 1.031 83 G HN 1.232 nan 8.290 nan 0.000 0.511 84 V N 0.889 120.710 119.914 -0.155 0.000 2.529 84 V HA 0.413 4.533 4.120 0.000 0.000 0.292 84 V C 0.750 176.789 176.094 -0.092 0.000 1.028 84 V CA 0.220 62.428 62.300 -0.154 0.000 1.074 84 V CB 1.047 32.785 31.823 -0.141 0.000 0.958 84 V HN 0.604 nan 8.190 nan 0.000 0.481 85 Q N 4.859 124.617 119.800 -0.070 0.000 2.293 85 Q HA 0.548 4.888 4.340 0.000 0.000 0.216 85 Q C 0.988 176.990 176.000 0.003 0.000 1.003 85 Q CA -0.051 55.736 55.803 -0.027 0.000 0.995 85 Q CB 1.537 30.270 28.738 -0.009 0.000 1.172 85 Q HN 0.798 nan 8.270 nan 0.000 0.518 86 A N -0.005 122.821 122.820 0.010 0.000 2.072 86 A HA -0.066 4.255 4.320 0.000 0.000 0.216 86 A C 1.426 179.037 177.584 0.045 0.000 1.156 86 A CA 0.897 52.946 52.037 0.019 0.000 0.701 86 A CB -0.087 18.914 19.000 0.002 0.000 0.816 86 A HN 0.720 nan 8.150 nan 0.000 0.458 87 E N 0.329 120.564 120.200 0.059 0.000 2.371 87 E HA -0.067 4.283 4.350 0.000 0.000 0.194 87 E C 0.256 176.943 176.600 0.145 0.000 1.012 87 E CA 0.782 57.231 56.400 0.082 0.000 0.860 87 E CB -0.036 29.710 29.700 0.076 0.000 0.811 87 E HN 0.450 nan 8.360 nan 0.000 0.502 88 D N 0.394 120.897 120.400 0.172 0.000 2.349 88 D HA 0.032 4.672 4.640 0.000 0.000 0.224 88 D C -0.130 176.355 176.300 0.308 0.000 1.029 88 D CA 0.309 54.493 54.000 0.307 0.000 0.879 88 D CB 0.147 41.045 40.800 0.164 0.000 0.906 88 D HN 0.128 nan 8.370 nan 0.000 0.528 89 L N 1.134 122.468 121.223 0.186 0.000 2.295 89 L HA 0.544 4.884 4.340 0.000 0.000 0.288 89 L C 0.241 177.207 176.870 0.160 0.000 1.079 89 L CA -0.321 54.620 54.840 0.167 0.000 0.830 89 L CB 0.369 42.484 42.059 0.093 0.000 1.200 89 L HN -0.036 nan 8.230 nan 0.000 0.438 90 A N 3.172 126.125 122.820 0.221 0.000 2.483 90 A HA 0.678 4.998 4.320 0.000 0.000 0.294 90 A C -1.187 176.416 177.584 0.033 0.000 1.077 90 A CA -0.542 51.523 52.037 0.046 0.000 0.633 90 A CB 0.960 19.898 19.000 -0.104 0.000 1.318 90 A HN 0.145 nan 8.150 nan 0.000 0.455 91 V N -0.031 119.786 119.914 -0.162 0.000 2.644 91 V HA 0.527 4.647 4.120 0.000 0.000 0.295 91 V C -1.114 174.714 176.094 -0.443 0.000 1.053 91 V CA -0.086 62.090 62.300 -0.208 0.000 0.987 91 V CB 0.844 32.439 31.823 -0.379 0.000 1.006 91 V HN 0.658 nan 8.190 nan 0.000 0.472 92 Y N 2.713 122.903 120.300 -0.183 0.000 2.326 92 Y HA 0.620 5.170 4.550 0.000 0.000 0.329 92 Y C -0.581 175.357 175.900 0.064 0.000 0.973 92 Y CA -0.709 57.418 58.100 0.045 0.000 1.162 92 Y CB 1.300 39.877 38.460 0.195 0.000 1.147 92 Y HN 0.520 nan 8.280 nan 0.000 0.456 93 Y N 1.646 122.170 120.300 0.374 0.000 2.420 93 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 93 Y C 0.250 176.218 175.900 0.114 0.000 1.094 93 Y CA -1.482 56.754 58.100 0.228 0.000 1.126 93 Y CB 1.315 39.830 38.460 0.092 0.000 1.217 93 Y HN 0.655 nan 8.280 nan 0.000 0.462 94 c N 1.363 119.946 118.600 -0.027 0.000 2.382 94 c HA 0.825 5.395 4.570 0.000 0.000 0.327 94 c C -0.530 173.501 174.090 -0.097 0.000 1.250 94 c CA -0.820 55.182 56.329 -0.545 0.000 1.707 94 c CB 0.297 42.152 42.510 -1.092 0.000 2.272 94 c HN 0.969 nan 8.230 nan 0.000 0.506 95 Q N 2.356 122.098 119.800 -0.096 0.000 2.378 95 Q HA 0.618 4.958 4.340 0.000 0.000 0.276 95 Q C -0.848 175.029 176.000 -0.205 0.000 1.083 95 Q CA -0.473 55.243 55.803 -0.145 0.000 0.856 95 Q CB 1.429 29.972 28.738 -0.326 0.000 1.383 95 Q HN 0.814 nan 8.270 nan 0.000 0.458 96 N N 0.639 119.208 118.700 -0.218 0.000 2.400 96 N HA 0.173 4.913 4.740 0.000 0.000 0.288 96 N C -1.393 174.044 175.510 -0.121 0.000 1.024 96 N CA -0.550 52.432 53.050 -0.113 0.000 0.894 96 N CB 1.552 40.006 38.487 -0.055 0.000 1.173 96 N HN 0.894 nan 8.380 nan 0.000 0.487 97 N N 2.260 120.957 118.700 -0.004 0.000 2.299 97 N HA 0.093 4.833 4.740 0.000 0.000 0.246 97 N C -0.353 175.237 175.510 0.133 0.000 1.254 97 N CA -0.328 52.728 53.050 0.010 0.000 0.879 97 N CB 0.000 38.527 38.487 0.067 0.000 1.214 97 N HN 0.552 nan 8.380 nan 0.000 0.510 98 Y N 0.075 120.350 120.300 -0.041 0.000 2.230 98 Y HA 0.366 4.916 4.550 0.000 0.000 0.294 98 Y C 0.537 176.319 175.900 -0.197 0.000 1.120 98 Y CA 0.842 58.909 58.100 -0.056 0.000 1.129 98 Y CB 0.014 38.480 38.460 0.010 0.000 1.040 98 Y HN 0.121 nan 8.280 nan 0.000 0.519 99 N N -2.310 116.189 118.700 -0.334 0.000 2.831 99 N HA 0.254 4.994 4.740 0.000 0.000 0.276 99 N C -2.282 173.021 175.510 -0.345 0.000 1.416 99 N CA -0.566 52.222 53.050 -0.437 0.000 0.799 99 N CB 0.856 39.145 38.487 -0.330 0.000 1.554 99 N HN -0.169 nan 8.380 nan 0.000 0.541 100 Y N 0.387 120.616 120.300 -0.119 0.000 2.387 100 Y HA 0.504 5.055 4.550 0.000 0.000 0.336 100 Y C -1.617 174.244 175.900 -0.066 0.000 1.067 100 Y CA -1.737 56.313 58.100 -0.084 0.000 1.114 100 Y CB 1.034 39.447 38.460 -0.079 0.000 1.208 100 Y HN 0.405 nan 8.280 nan 0.000 0.458 101 P HA 0.249 nan 4.420 nan 0.000 0.276 101 P C -0.998 176.367 177.300 0.109 0.000 1.252 101 P CA -0.457 62.750 63.100 0.177 0.000 0.802 101 P CB 1.239 32.979 31.700 0.067 0.000 1.035 102 L N 1.585 122.877 121.223 0.116 0.000 2.369 102 L HA 0.214 4.554 4.340 0.000 0.000 0.279 102 L C 0.921 177.698 176.870 -0.155 0.000 1.108 102 L CA 0.035 54.832 54.840 -0.071 0.000 0.852 102 L CB 0.043 42.047 42.059 -0.093 0.000 1.169 102 L HN 0.477 nan 8.230 nan 0.000 0.452 103 T N -0.163 114.280 114.554 -0.185 0.000 2.779 103 T HA 0.607 4.957 4.350 0.000 0.000 0.280 103 T C -0.263 174.308 174.700 -0.215 0.000 0.987 103 T CA -0.630 61.393 62.100 -0.129 0.000 0.966 103 T CB 1.108 69.956 68.868 -0.033 0.000 0.933 103 T HN 0.079 nan 8.240 nan 0.000 0.442 104 F N 1.075 120.988 119.950 -0.062 0.000 2.377 104 F HA 0.759 5.287 4.527 0.000 0.000 0.335 104 F C 1.443 177.224 175.800 -0.031 0.000 1.099 104 F CA -0.229 57.721 58.000 -0.082 0.000 1.072 104 F CB 0.723 39.608 39.000 -0.191 0.000 1.417 104 F HN 0.902 nan 8.300 nan 0.000 0.495 105 G N -0.682 108.273 108.800 0.260 0.000 2.736 105 G HA2 0.492 4.452 3.960 0.000 0.000 0.229 105 G HA3 0.492 4.452 3.960 0.000 0.000 0.229 105 G C 0.161 175.212 174.900 0.252 0.000 1.380 105 G CA -0.082 45.136 45.100 0.197 0.000 1.040 105 G HN 0.740 nan 8.290 nan 0.000 0.568 106 A N -2.198 120.770 122.820 0.248 0.000 2.063 106 A HA 0.603 4.923 4.320 0.000 0.000 0.211 106 A C 1.268 179.057 177.584 0.341 0.000 1.177 106 A CA 1.429 53.622 52.037 0.260 0.000 0.759 106 A CB -0.472 18.617 19.000 0.148 0.000 0.857 106 A HN 2.479 nan 8.150 nan 0.000 0.468 107 G N -2.165 106.780 108.800 0.241 0.000 2.650 107 G HA2 0.214 4.174 3.960 0.000 0.000 0.686 107 G HA3 0.214 4.174 3.960 0.000 0.000 0.686 107 G C -0.586 174.324 174.900 0.016 0.000 1.205 107 G CA -0.340 44.722 45.100 -0.065 0.000 0.781 107 G HN 0.629 nan 8.290 nan 0.000 0.648 108 T N 1.646 116.225 114.554 0.042 0.000 2.861 108 T HA 0.640 4.991 4.350 0.000 0.000 0.287 108 T C -0.046 174.719 174.700 0.108 0.000 1.003 108 T CA -0.595 61.562 62.100 0.094 0.000 0.977 108 T CB 1.911 70.864 68.868 0.140 0.000 0.996 108 T HN 0.680 nan 8.240 nan 0.000 0.448 109 K N 2.403 122.854 120.400 0.085 0.000 2.203 109 K HA 0.644 4.964 4.320 0.000 0.000 0.251 109 K C -1.305 175.366 176.600 0.118 0.000 0.944 109 K CA -0.891 55.461 56.287 0.107 0.000 0.829 109 K CB 0.893 33.429 32.500 0.060 0.000 1.125 109 K HN 0.213 nan 8.250 nan 0.000 0.430 110 L N 3.381 124.692 121.223 0.148 0.000 2.307 110 L HA 0.372 4.712 4.340 0.000 0.000 0.284 110 L C -0.394 176.548 176.870 0.120 0.000 1.023 110 L CA -0.331 54.577 54.840 0.113 0.000 0.810 110 L CB 1.119 43.244 42.059 0.109 0.000 1.231 110 L HN 0.706 nan 8.230 nan 0.000 0.423 111 E N 3.143 123.416 120.200 0.123 0.000 2.224 111 E HA 0.478 4.828 4.350 0.000 0.000 0.265 111 E C -1.147 175.538 176.600 0.141 0.000 0.878 111 E CA -0.718 55.781 56.400 0.165 0.000 0.759 111 E CB 1.804 31.654 29.700 0.249 0.000 1.164 111 E HN 0.404 nan 8.360 nan 0.000 0.414 112 L N 3.594 124.872 121.223 0.091 0.000 2.433 112 L HA 0.170 4.510 4.340 0.000 0.000 0.275 112 L C 0.357 177.218 176.870 -0.014 0.000 1.128 112 L CA -0.305 54.549 54.840 0.025 0.000 0.875 112 L CB 0.504 42.548 42.059 -0.025 0.000 1.171 112 L HN 0.608 nan 8.230 nan 0.000 0.463 113 K N 4.024 124.415 120.400 -0.014 0.000 2.402 113 K HA 0.051 4.371 4.320 0.000 0.000 0.279 113 K C 0.519 176.934 176.600 -0.308 0.000 1.082 113 K CA 0.126 56.358 56.287 -0.091 0.000 1.080 113 K CB 0.372 32.865 32.500 -0.012 0.000 0.899 113 K HN 0.699 nan 8.250 nan 0.000 0.469 114 R N 2.090 122.136 120.500 -0.757 0.000 2.948 114 R HA 0.804 5.144 4.340 0.000 0.000 0.216 114 R C -0.576 175.416 176.300 -0.513 0.000 1.557 114 R CA 0.179 55.897 56.100 -0.637 0.000 0.970 114 R CB 0.093 29.913 30.300 -0.800 0.000 2.255 114 R HN 0.672 nan 8.270 nan 0.000 0.527 115 A N 0.578 123.208 122.820 -0.316 0.000 2.386 115 A HA 0.587 4.907 4.320 0.000 0.000 0.311 115 A C -1.257 176.392 177.584 0.109 0.000 1.068 115 A CA -0.591 51.414 52.037 -0.054 0.000 0.743 115 A CB 0.798 19.786 19.000 -0.020 0.000 1.258 115 A HN 0.831 nan 8.150 nan 0.000 0.429 116 D N 0.872 121.443 120.400 0.285 0.000 2.795 116 D HA 0.290 4.930 4.640 0.000 0.000 0.221 116 D C 0.280 176.728 176.300 0.247 0.000 1.108 116 D CA 2.129 56.347 54.000 0.363 0.000 0.832 116 D CB 0.321 41.286 40.800 0.275 0.000 1.183 116 D HN 0.850 nan 8.370 nan 0.000 0.503 117 A N 1.396 124.380 122.820 0.273 0.000 2.398 117 A HA 0.712 5.032 4.320 0.000 0.000 0.301 117 A C -0.525 177.074 177.584 0.025 0.000 1.041 117 A CA -0.706 51.421 52.037 0.150 0.000 0.711 117 A CB 1.596 20.699 19.000 0.172 0.000 1.240 117 A HN 0.641 nan 8.150 nan 0.000 0.420 118 A N 4.338 127.138 122.820 -0.034 0.000 2.362 118 A HA 0.673 4.993 4.320 0.000 0.000 0.276 118 A C -2.167 175.371 177.584 -0.076 0.000 1.153 118 A CA -1.403 50.541 52.037 -0.155 0.000 0.813 118 A CB -0.390 18.566 19.000 -0.073 0.000 1.081 118 A HN 0.614 nan 8.150 nan 0.000 0.507 119 P HA 0.033 nan 4.420 nan 0.000 0.266 119 P C -0.280 177.037 177.300 0.028 0.000 1.195 119 P CA 0.387 63.499 63.100 0.021 0.000 0.768 119 P CB 0.384 31.956 31.700 -0.213 0.000 0.838 120 T N 2.757 117.370 114.554 0.098 0.000 3.281 120 T HA 0.244 4.595 4.350 0.000 0.000 0.359 120 T C 0.331 175.083 174.700 0.088 0.000 1.459 120 T CA -0.382 61.761 62.100 0.071 0.000 1.114 120 T CB -0.385 68.530 68.868 0.079 0.000 1.162 120 T HN 0.102 nan 8.240 nan 0.000 0.665 121 V N 3.390 123.328 119.914 0.039 0.000 2.637 121 V HA 0.496 4.616 4.120 0.000 0.000 0.296 121 V C 0.468 176.576 176.094 0.025 0.000 1.046 121 V CA -0.542 61.773 62.300 0.025 0.000 1.066 121 V CB 0.581 32.377 31.823 -0.045 0.000 0.968 121 V HN 0.904 nan 8.190 nan 0.000 0.483 122 S N 4.733 120.463 115.700 0.050 0.000 2.543 122 S HA 0.740 5.210 4.470 0.000 0.000 0.271 122 S C -0.867 173.703 174.600 -0.050 0.000 1.148 122 S CA -0.644 57.539 58.200 -0.029 0.000 0.914 122 S CB 1.890 65.098 63.200 0.014 0.000 1.096 122 S HN 0.732 nan 8.310 nan 0.000 0.471 123 I N 1.794 122.249 120.570 -0.191 0.000 2.603 123 I HA 0.756 4.926 4.170 0.000 0.000 0.300 123 I C -1.951 173.999 176.117 -0.279 0.000 1.017 123 I CA -1.332 59.933 61.300 -0.059 0.000 1.098 123 I CB 1.341 39.382 38.000 0.069 0.000 1.279 123 I HN 0.709 nan 8.210 nan 0.000 0.437 124 F N 6.979 126.855 119.950 -0.124 0.000 2.536 124 F HA 0.500 5.028 4.527 0.000 0.000 0.322 124 F C -2.216 173.335 175.800 -0.414 0.000 1.144 124 F CA -2.147 55.707 58.000 -0.242 0.000 0.924 124 F CB 1.538 40.434 39.000 -0.172 0.000 1.181 124 F HN 0.235 nan 8.300 nan 0.000 0.438 125 P HA 0.199 nan 4.420 nan 0.000 0.274 125 P C -2.654 174.453 177.300 -0.321 0.000 1.231 125 P CA -1.317 61.338 63.100 -0.741 0.000 0.790 125 P CB 0.410 31.568 31.700 -0.902 0.000 0.951 126 P HA -0.055 nan 4.420 nan 0.000 0.267 126 P C 0.478 177.656 177.300 -0.204 0.000 1.195 126 P CA 0.538 63.416 63.100 -0.370 0.000 0.773 126 P CB 0.135 31.423 31.700 -0.687 0.000 0.837 127 S N 0.500 116.111 115.700 -0.148 0.000 2.632 127 S HA 0.152 4.622 4.470 0.000 0.000 0.267 127 S C 1.558 176.122 174.600 -0.060 0.000 1.276 127 S CA 0.090 58.242 58.200 -0.081 0.000 0.998 127 S CB 0.872 64.031 63.200 -0.068 0.000 0.953 127 S HN 0.365 nan 8.310 nan 0.000 0.547 128 S N 1.213 116.899 115.700 -0.024 0.000 2.377 128 S HA -0.205 4.265 4.470 0.000 0.000 0.224 128 S C 2.036 176.627 174.600 -0.016 0.000 1.042 128 S CA 1.917 60.114 58.200 -0.004 0.000 1.086 128 S CB -1.038 62.165 63.200 0.004 0.000 0.995 128 S HN 0.895 nan 8.310 nan 0.000 0.428 129 E N 0.300 120.487 120.200 -0.022 0.000 2.130 129 E HA -0.246 4.104 4.350 0.000 0.000 0.196 129 E C 2.034 178.611 176.600 -0.039 0.000 0.998 129 E CA 1.053 57.438 56.400 -0.025 0.000 0.806 129 E CB -0.619 29.066 29.700 -0.025 0.000 0.738 129 E HN 0.470 nan 8.360 nan 0.000 0.459 130 Q N 0.649 120.412 119.800 -0.062 0.000 2.181 130 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 130 Q C 2.351 178.305 176.000 -0.077 0.000 0.980 130 Q CA 1.036 56.787 55.803 -0.086 0.000 0.862 130 Q CB -0.088 28.569 28.738 -0.136 0.000 0.905 130 Q HN 0.447 nan 8.270 nan 0.000 0.429 131 L N -0.737 120.453 121.223 -0.056 0.000 2.307 131 L HA -0.051 4.289 4.340 0.000 0.000 0.211 131 L C 2.187 179.056 176.870 -0.002 0.000 1.099 131 L CA 0.841 55.668 54.840 -0.022 0.000 0.816 131 L CB -0.261 41.808 42.059 0.016 0.000 0.952 131 L HN 0.068 nan 8.230 nan 0.000 0.455 132 T N -0.806 113.745 114.554 -0.005 0.000 2.833 132 T HA -0.136 4.215 4.350 0.000 0.000 0.269 132 T C 1.640 176.338 174.700 -0.004 0.000 1.054 132 T CA 1.426 63.526 62.100 0.001 0.000 1.135 132 T CB -0.288 68.579 68.868 -0.001 0.000 0.869 132 T HN 0.431 nan 8.240 nan 0.000 0.466 133 S N 1.107 116.799 115.700 -0.014 0.000 2.967 133 S HA 0.359 4.829 4.470 0.000 0.000 0.254 133 S C 1.778 176.369 174.600 -0.015 0.000 1.089 133 S CA 0.080 58.270 58.200 -0.016 0.000 1.183 133 S CB -1.141 62.044 63.200 -0.025 0.000 0.848 133 S HN 0.652 nan 8.310 nan 0.000 0.477 134 G N -0.079 108.718 108.800 -0.004 0.000 2.243 134 G HA2 -0.171 3.789 3.960 0.000 0.000 0.276 134 G HA3 -0.171 3.789 3.960 0.000 0.000 0.276 134 G C 0.450 175.349 174.900 -0.002 0.000 0.997 134 G CA 0.329 45.431 45.100 0.003 0.000 0.693 134 G HN 1.228 nan 8.290 nan 0.000 0.529 135 G N -2.130 106.657 108.800 -0.022 0.000 2.714 135 G HA2 0.905 4.865 3.960 0.000 0.000 0.292 135 G HA3 0.905 4.865 3.960 0.000 0.000 0.292 135 G C -0.696 174.152 174.900 -0.087 0.000 1.308 135 G CA -0.207 44.867 45.100 -0.042 0.000 0.964 135 G HN 1.646 nan 8.290 nan 0.000 0.484 136 A N 0.340 123.080 122.820 -0.133 0.000 2.604 136 A HA 0.671 4.991 4.320 0.000 0.000 0.285 136 A C -0.265 177.138 177.584 -0.300 0.000 1.095 136 A CA -0.448 51.421 52.037 -0.280 0.000 0.842 136 A CB 0.706 19.443 19.000 -0.438 0.000 1.385 136 A HN 0.950 nan 8.150 nan 0.000 0.404 137 S N 0.431 115.963 115.700 -0.280 0.000 2.585 137 S HA 0.659 5.129 4.470 0.000 0.000 0.277 137 S C -0.098 174.323 174.600 -0.298 0.000 1.241 137 S CA -0.616 57.425 58.200 -0.265 0.000 1.041 137 S CB 1.712 64.794 63.200 -0.197 0.000 0.987 137 S HN 0.806 nan 8.310 nan 0.000 0.512 138 V N 2.970 122.709 119.914 -0.291 0.000 2.380 138 V HA 0.293 4.414 4.120 0.000 0.000 0.286 138 V C -0.342 175.777 176.094 0.042 0.000 1.015 138 V CA -0.681 61.536 62.300 -0.138 0.000 0.834 138 V CB 1.264 33.025 31.823 -0.103 0.000 1.009 138 V HN 0.725 nan 8.190 nan 0.000 0.428 139 V N 3.505 123.434 119.914 0.025 0.000 2.607 139 V HA 0.388 4.508 4.120 0.000 0.000 0.289 139 V C 0.181 176.302 176.094 0.045 0.000 1.053 139 V CA -0.321 61.950 62.300 -0.048 0.000 0.996 139 V CB 1.607 33.187 31.823 -0.404 0.000 0.995 139 V HN 0.946 nan 8.190 nan 0.000 0.476 140 c N 5.830 124.397 118.600 -0.054 0.000 2.396 140 c HA 0.673 5.243 4.570 0.000 0.000 0.321 140 c C -0.798 173.182 174.090 -0.183 0.000 1.233 140 c CA -0.710 55.568 56.329 -0.085 0.000 1.440 140 c CB 0.305 42.733 42.510 -0.137 0.000 2.110 140 c HN 0.694 nan 8.230 nan 0.000 0.473 141 F N 6.334 126.394 119.950 0.183 0.000 2.332 141 F HA 0.494 5.021 4.527 0.000 0.000 0.368 141 F C 0.071 175.934 175.800 0.105 0.000 1.110 141 F CA -0.835 57.251 58.000 0.143 0.000 1.087 141 F CB 1.056 40.173 39.000 0.195 0.000 1.235 141 F HN 0.307 nan 8.300 nan 0.000 0.470 142 L N 4.927 126.316 121.223 0.276 0.000 2.449 142 L HA 0.294 4.634 4.340 0.000 0.000 0.255 142 L C -0.093 177.024 176.870 0.411 0.000 1.167 142 L CA -0.136 54.833 54.840 0.215 0.000 1.090 142 L CB -0.797 41.289 42.059 0.045 0.000 1.385 142 L HN 0.347 nan 8.230 nan 0.000 0.411 143 N N 1.913 120.811 118.700 0.330 0.000 2.524 143 N HA 0.222 4.962 4.740 0.000 0.000 0.283 143 N C -0.158 175.522 175.510 0.283 0.000 1.142 143 N CA -0.560 52.654 53.050 0.273 0.000 0.984 143 N CB 0.486 39.060 38.487 0.144 0.000 1.155 143 N HN 0.317 nan 8.380 nan 0.000 0.467 144 N N -0.103 118.692 118.700 0.159 0.000 2.537 144 N HA -0.205 4.535 4.740 0.000 0.000 0.286 144 N C -1.430 174.205 175.510 0.208 0.000 1.245 144 N CA 0.632 53.734 53.050 0.087 0.000 0.704 144 N CB -1.365 37.161 38.487 0.064 0.000 0.910 144 N HN 0.505 nan 8.380 nan 0.000 0.542 145 F N -1.141 118.904 119.950 0.158 0.000 2.664 145 F HA 0.857 5.384 4.527 0.000 0.000 0.317 145 F C -0.906 175.130 175.800 0.394 0.000 1.108 145 F CA -1.373 56.726 58.000 0.166 0.000 0.957 145 F CB 1.449 40.478 39.000 0.048 0.000 1.365 145 F HN 0.067 nan 8.300 nan 0.000 0.475 146 Y N 1.783 122.385 120.300 0.503 0.000 2.474 146 Y HA 0.490 5.041 4.550 0.000 0.000 0.326 146 Y C -2.923 173.287 175.900 0.518 0.000 1.160 146 Y CA -1.950 56.430 58.100 0.467 0.000 1.056 146 Y CB 2.590 41.187 38.460 0.228 0.000 1.330 146 Y HN 0.525 nan 8.280 nan 0.000 0.447 147 P HA 0.065 nan 4.420 nan 0.000 0.277 147 P C -0.019 177.221 177.300 -0.101 0.000 1.276 147 P CA -0.071 62.696 63.100 -0.554 0.000 0.788 147 P CB 1.235 32.697 31.700 -0.396 0.000 1.114 148 K N 0.301 120.473 120.400 -0.380 0.000 2.127 148 K HA -0.140 4.180 4.320 0.000 0.000 0.208 148 K C 0.282 176.862 176.600 -0.033 0.000 1.047 148 K CA 1.530 57.470 56.287 -0.578 0.000 0.927 148 K CB -1.091 30.865 32.500 -0.907 0.000 0.716 148 K HN 0.392 nan 8.250 nan 0.000 0.450 149 D N 0.538 120.872 120.400 -0.109 0.000 2.443 149 D HA 0.162 4.802 4.640 0.000 0.000 0.239 149 D C 0.200 176.405 176.300 -0.158 0.000 1.136 149 D CA 0.799 54.739 54.000 -0.099 0.000 0.879 149 D CB 0.685 41.390 40.800 -0.158 0.000 1.195 149 D HN 0.373 nan 8.370 nan 0.000 0.443 150 I N 0.696 121.218 120.570 -0.079 0.000 2.639 150 I HA 0.093 4.263 4.170 0.000 0.000 0.293 150 I C -2.254 173.859 176.117 -0.006 0.000 1.762 150 I CA -0.640 60.591 61.300 -0.116 0.000 0.993 150 I CB 1.859 39.712 38.000 -0.244 0.000 1.518 150 I HN 0.124 nan 8.210 nan 0.000 0.517 151 N N 5.508 124.194 118.700 -0.023 0.000 2.399 151 N HA 0.494 5.235 4.740 0.000 0.000 0.280 151 N C -1.277 174.215 175.510 -0.031 0.000 1.008 151 N CA -0.180 52.880 53.050 0.016 0.000 0.894 151 N CB 2.754 41.250 38.487 0.014 0.000 1.273 151 N HN 0.477 nan 8.380 nan 0.000 0.486 152 V N 2.528 122.418 119.914 -0.039 0.000 3.170 152 V HA 0.492 4.612 4.120 0.000 0.000 0.309 152 V C -0.378 175.667 176.094 -0.081 0.000 1.071 152 V CA -0.229 62.003 62.300 -0.114 0.000 1.063 152 V CB 1.536 33.248 31.823 -0.185 0.000 1.123 152 V HN 0.689 nan 8.190 nan 0.000 0.464 153 K N 2.283 122.590 120.400 -0.155 0.000 2.588 153 K HA 0.376 4.696 4.320 0.000 0.000 0.250 153 K C -1.886 174.646 176.600 -0.113 0.000 0.972 153 K CA -0.287 55.963 56.287 -0.063 0.000 0.821 153 K CB 1.094 33.570 32.500 -0.040 0.000 1.249 153 K HN 0.631 nan 8.250 nan 0.000 0.442 154 W N 3.790 125.093 121.300 0.004 0.000 2.509 154 W HA 0.555 5.215 4.660 0.000 0.000 0.351 154 W C -0.363 176.160 176.519 0.007 0.000 1.107 154 W CA -0.063 57.291 57.345 0.015 0.000 1.264 154 W CB 1.546 31.017 29.460 0.019 0.000 1.312 154 W HN 0.503 nan 8.180 nan 0.000 0.608 155 K N 1.860 122.489 120.400 0.381 0.000 2.577 155 K HA 0.241 4.561 4.320 0.000 0.000 0.267 155 K C -1.625 175.031 176.600 0.094 0.000 0.979 155 K CA -0.815 55.568 56.287 0.161 0.000 0.942 155 K CB 0.084 32.624 32.500 0.067 0.000 1.343 155 K HN 0.195 nan 8.250 nan 0.000 0.436 156 I N 2.013 122.566 120.570 -0.030 0.000 2.428 156 I HA 0.167 4.337 4.170 0.000 0.000 0.289 156 I C -0.124 175.822 176.117 -0.285 0.000 1.019 156 I CA -0.017 61.130 61.300 -0.255 0.000 1.351 156 I CB 0.314 38.034 38.000 -0.466 0.000 1.412 156 I HN 0.778 nan 8.210 nan 0.000 0.513 157 D N 5.249 125.444 120.400 -0.342 0.000 2.720 157 D HA -0.157 4.484 4.640 0.000 0.000 0.229 157 D C 1.322 177.551 176.300 -0.119 0.000 1.198 157 D CA 1.568 55.444 54.000 -0.207 0.000 0.639 157 D CB -1.099 39.628 40.800 -0.122 0.000 1.003 157 D HN 1.109 nan 8.370 nan 0.000 0.411 158 G N -1.025 107.715 108.800 -0.101 0.000 2.234 158 G HA2 -0.299 3.662 3.960 0.000 0.000 0.260 158 G HA3 -0.299 3.662 3.960 0.000 0.000 0.260 158 G C 0.345 175.222 174.900 -0.037 0.000 0.987 158 G CA 0.660 45.724 45.100 -0.059 0.000 0.625 158 G HN 1.316 nan 8.290 nan 0.000 0.532 159 S N 0.071 115.746 115.700 -0.041 0.000 2.449 159 S HA 0.628 5.098 4.470 0.000 0.000 0.310 159 S C -0.150 174.450 174.600 0.000 0.000 1.096 159 S CA -0.421 57.768 58.200 -0.019 0.000 1.095 159 S CB 2.364 65.553 63.200 -0.019 0.000 1.007 159 S HN 0.387 nan 8.310 nan 0.000 0.474 160 E N 1.762 121.975 120.200 0.022 0.000 2.498 160 E HA -0.039 4.312 4.350 0.000 0.000 0.252 160 E C -0.176 176.459 176.600 0.058 0.000 1.025 160 E CA -0.048 56.384 56.400 0.053 0.000 0.938 160 E CB 0.330 30.061 29.700 0.051 0.000 0.947 160 E HN 0.573 nan 8.360 nan 0.000 0.478 161 R N 4.208 124.762 120.500 0.090 0.000 2.391 161 R HA 0.017 4.357 4.340 0.000 0.000 0.310 161 R C 0.527 176.876 176.300 0.082 0.000 1.174 161 R CA -0.173 55.964 56.100 0.062 0.000 1.118 161 R CB 0.152 30.473 30.300 0.035 0.000 1.134 161 R HN 0.433 nan 8.270 nan 0.000 0.524 162 Q N 2.223 122.062 119.800 0.064 0.000 2.294 162 Q HA 0.117 4.458 4.340 0.000 0.000 0.256 162 Q C -0.772 175.251 176.000 0.039 0.000 0.907 162 Q CA -0.075 55.770 55.803 0.070 0.000 0.954 162 Q CB -0.065 28.711 28.738 0.064 0.000 1.102 162 Q HN 0.416 nan 8.270 nan 0.000 0.429 163 N N -0.346 118.358 118.700 0.005 0.000 2.287 163 N HA 0.330 5.070 4.740 0.000 0.000 0.289 163 N C -0.211 175.257 175.510 -0.070 0.000 1.066 163 N CA 0.608 53.648 53.050 -0.017 0.000 0.841 163 N CB 1.872 40.354 38.487 -0.009 0.000 1.599 163 N HN 0.347 nan 8.380 nan 0.000 0.476 164 G N 1.198 109.958 108.800 -0.066 0.000 2.141 164 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 164 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 164 G C -0.302 174.507 174.900 -0.152 0.000 0.982 164 G CA 0.245 45.282 45.100 -0.105 0.000 0.662 164 G HN 0.471 nan 8.290 nan 0.000 0.527 165 V N 1.835 121.680 119.914 -0.114 0.000 2.385 165 V HA 0.553 4.673 4.120 0.000 0.000 0.269 165 V C 0.736 176.818 176.094 -0.019 0.000 1.043 165 V CA -0.363 61.881 62.300 -0.094 0.000 0.906 165 V CB 1.387 33.214 31.823 0.006 0.000 0.995 165 V HN 0.308 nan 8.190 nan 0.000 0.467 166 L N 5.677 126.880 121.223 -0.033 0.000 2.287 166 L HA 0.556 4.896 4.340 0.000 0.000 0.287 166 L C -0.246 176.589 176.870 -0.057 0.000 1.022 166 L CA -0.429 54.402 54.840 -0.014 0.000 0.814 166 L CB 1.223 43.270 42.059 -0.019 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 N N 1.900 120.527 118.700 -0.123 0.000 2.511 167 N HA 0.156 4.896 4.740 0.000 0.000 0.249 167 N C -0.757 174.506 175.510 -0.412 0.000 0.971 167 N CA -0.205 52.558 53.050 -0.479 0.000 0.938 167 N CB 2.041 39.908 38.487 -1.034 0.000 1.131 167 N HN 0.364 nan 8.380 nan 0.000 0.505 168 S N 3.067 118.634 115.700 -0.221 0.000 2.434 168 S HA 0.329 4.799 4.470 0.000 0.000 0.318 168 S C -0.046 174.590 174.600 0.060 0.000 1.062 168 S CA -0.790 57.438 58.200 0.047 0.000 1.116 168 S CB 0.220 63.468 63.200 0.081 0.000 0.977 168 S HN 0.377 nan 8.310 nan 0.000 0.480 169 W N 2.214 123.588 121.300 0.122 0.000 2.030 169 W HA 0.344 5.004 4.660 0.000 0.000 0.371 169 W C 0.398 176.995 176.519 0.130 0.000 1.456 169 W CA -0.686 56.744 57.345 0.142 0.000 1.570 169 W CB 0.993 30.520 29.460 0.111 0.000 1.249 169 W HN 0.315 nan 8.180 nan 0.000 0.677 170 T N 1.566 116.363 114.554 0.405 0.000 3.011 170 T HA 0.025 4.375 4.350 0.000 0.000 0.303 170 T C -0.621 174.259 174.700 0.299 0.000 0.997 170 T CA -0.606 61.655 62.100 0.268 0.000 1.007 170 T CB 1.043 70.020 68.868 0.182 0.000 1.017 170 T HN 0.142 nan 8.240 nan 0.000 0.443 171 D N 2.472 123.007 120.400 0.226 0.000 2.478 171 D HA -0.026 4.615 4.640 0.000 0.000 0.234 171 D C 0.525 176.935 176.300 0.183 0.000 1.154 171 D CA 0.381 54.517 54.000 0.227 0.000 0.874 171 D CB 0.754 41.633 40.800 0.133 0.000 1.198 171 D HN 0.548 nan 8.370 nan 0.000 0.455 172 Q N 1.932 121.844 119.800 0.187 0.000 2.352 172 Q HA -0.119 4.221 4.340 0.000 0.000 0.326 172 Q C -0.104 175.792 176.000 -0.174 0.000 1.135 172 Q CA 0.437 56.063 55.803 -0.295 0.000 1.000 172 Q CB 0.549 29.129 28.738 -0.264 0.000 1.237 172 Q HN 0.439 nan 8.270 nan 0.000 0.409 173 D N 0.830 121.078 120.400 -0.253 0.000 2.313 173 D HA 0.016 4.656 4.640 0.000 0.000 0.247 173 D C 0.564 176.796 176.300 -0.112 0.000 1.094 173 D CA 0.497 54.410 54.000 -0.146 0.000 0.925 173 D CB 1.211 41.919 40.800 -0.154 0.000 1.188 173 D HN 0.715 nan 8.370 nan 0.000 0.430 174 S N 3.533 119.191 115.700 -0.070 0.000 2.336 174 S HA -0.156 4.314 4.470 0.000 0.000 0.216 174 S C 1.818 176.382 174.600 -0.059 0.000 1.032 174 S CA 0.766 58.935 58.200 -0.053 0.000 0.973 174 S CB -0.130 63.051 63.200 -0.033 0.000 0.888 174 S HN 0.628 nan 8.310 nan 0.000 0.455 175 K N 2.218 122.583 120.400 -0.058 0.000 2.002 175 K HA -0.175 4.145 4.320 0.000 0.000 0.209 175 K C 1.202 177.759 176.600 -0.072 0.000 1.048 175 K CA 1.955 58.209 56.287 -0.056 0.000 0.930 175 K CB -0.326 32.146 32.500 -0.048 0.000 0.714 175 K HN 0.609 nan 8.250 nan 0.000 0.438 176 D N -0.853 119.494 120.400 -0.089 0.000 2.395 176 D HA 0.038 4.678 4.640 0.000 0.000 0.213 176 D C -0.396 175.813 176.300 -0.150 0.000 1.110 176 D CA 0.037 53.974 54.000 -0.105 0.000 0.835 176 D CB 0.453 41.202 40.800 -0.085 0.000 0.965 176 D HN 0.096 nan 8.370 nan 0.000 0.505 177 S N -0.462 115.140 115.700 -0.164 0.000 3.559 177 S HA -0.151 4.319 4.470 0.000 0.000 0.369 177 S C 0.067 174.502 174.600 -0.274 0.000 0.987 177 S CA 0.915 58.989 58.200 -0.211 0.000 1.187 177 S CB -1.861 61.215 63.200 -0.208 0.000 0.914 177 S HN 0.523 nan 8.310 nan 0.000 0.480 178 T N 0.357 114.725 114.554 -0.310 0.000 2.932 178 T HA 0.676 5.026 4.350 0.000 0.000 0.289 178 T C -0.645 173.705 174.700 -0.583 0.000 1.039 178 T CA -0.374 61.531 62.100 -0.326 0.000 1.024 178 T CB 0.720 69.490 68.868 -0.162 0.000 1.090 178 T HN 0.188 nan 8.240 nan 0.000 0.496 179 Y N 0.411 120.514 120.300 -0.329 0.000 2.457 179 Y HA 0.691 5.241 4.550 0.000 0.000 0.333 179 Y C 0.717 176.116 175.900 -0.835 0.000 1.119 179 Y CA -0.653 57.081 58.100 -0.610 0.000 1.143 179 Y CB 1.909 39.847 38.460 -0.870 0.000 1.230 179 Y HN 0.529 nan 8.280 nan 0.000 0.469 180 S N 2.137 117.724 115.700 -0.189 0.000 2.697 180 S HA 0.852 5.323 4.470 0.000 0.000 0.289 180 S C -1.166 173.642 174.600 0.347 0.000 1.149 180 S CA -0.934 57.346 58.200 0.133 0.000 0.850 180 S CB 2.198 65.461 63.200 0.105 0.000 1.151 180 S HN 0.642 nan 8.310 nan 0.000 0.491 181 M N -0.046 119.778 119.600 0.373 0.000 2.643 181 M HA 0.706 5.186 4.480 0.000 0.000 0.276 181 M C -1.869 174.524 176.300 0.154 0.000 1.200 181 M CA -0.411 55.002 55.300 0.190 0.000 0.863 181 M CB 1.913 34.564 32.600 0.084 0.000 1.711 181 M HN 0.436 nan 8.290 nan 0.000 0.492 182 S N 1.648 117.360 115.700 0.020 0.000 2.746 182 S HA 0.559 5.029 4.470 0.000 0.000 0.273 182 S C -1.470 173.086 174.600 -0.073 0.000 1.172 182 S CA -0.397 57.840 58.200 0.061 0.000 1.116 182 S CB 1.169 64.488 63.200 0.197 0.000 1.057 182 S HN 0.873 nan 8.310 nan 0.000 0.483 183 S N 3.374 119.045 115.700 -0.048 0.000 2.442 183 S HA 0.706 5.176 4.470 0.000 0.000 0.297 183 S C -0.420 174.309 174.600 0.216 0.000 1.131 183 S CA -0.261 57.972 58.200 0.055 0.000 1.092 183 S CB 1.287 64.553 63.200 0.111 0.000 0.998 183 S HN 0.720 nan 8.310 nan 0.000 0.478 184 T N 5.429 120.061 114.554 0.130 0.000 2.937 184 T HA 0.441 4.791 4.350 0.000 0.000 0.297 184 T C -1.217 173.345 174.700 -0.231 0.000 0.991 184 T CA -0.635 61.473 62.100 0.013 0.000 0.990 184 T CB 0.701 69.523 68.868 -0.077 0.000 0.991 184 T HN 0.703 nan 8.240 nan 0.000 0.440 185 L N 5.775 126.595 121.223 -0.672 0.000 2.264 185 L HA 0.593 4.933 4.340 0.000 0.000 0.287 185 L C -0.055 176.485 176.870 -0.551 0.000 1.039 185 L CA -0.309 54.027 54.840 -0.840 0.000 0.829 185 L CB 0.924 41.961 42.059 -1.702 0.000 1.211 185 L HN 0.674 nan 8.230 nan 0.000 0.427 186 T N 5.706 120.063 114.554 -0.328 0.000 2.889 186 T HA 0.619 4.969 4.350 0.000 0.000 0.291 186 T C -0.103 174.491 174.700 -0.177 0.000 0.995 186 T CA -0.262 61.702 62.100 -0.228 0.000 1.092 186 T CB 1.320 70.095 68.868 -0.155 0.000 0.954 186 T HN 0.429 nan 8.240 nan 0.000 0.506 187 L N 1.073 122.215 121.223 -0.135 0.000 2.389 187 L HA 0.615 4.955 4.340 0.000 0.000 0.249 187 L C 0.309 177.167 176.870 -0.020 0.000 1.083 187 L CA -1.348 53.459 54.840 -0.055 0.000 0.876 187 L CB 1.813 43.875 42.059 0.004 0.000 1.489 187 L HN 0.614 nan 8.230 nan 0.000 0.412 188 T N -2.977 111.594 114.554 0.028 0.000 2.918 188 T HA 0.260 4.610 4.350 0.000 0.000 0.283 188 T C 0.687 175.440 174.700 0.088 0.000 1.001 188 T CA -0.771 61.351 62.100 0.036 0.000 1.041 188 T CB 1.975 70.864 68.868 0.034 0.000 1.028 188 T HN 0.623 nan 8.240 nan 0.000 0.511 189 K N 0.535 120.981 120.400 0.077 0.000 2.015 189 K HA -0.223 4.097 4.320 0.000 0.000 0.216 189 K C 1.314 178.010 176.600 0.161 0.000 1.052 189 K CA 2.192 58.557 56.287 0.129 0.000 0.937 189 K CB -0.329 32.222 32.500 0.084 0.000 0.719 189 K HN 0.586 nan 8.250 nan 0.000 0.446 190 D N 0.386 120.845 120.400 0.097 0.000 2.309 190 D HA -0.130 4.510 4.640 0.000 0.000 0.212 190 D C 1.763 178.112 176.300 0.082 0.000 0.968 190 D CA 0.669 54.712 54.000 0.071 0.000 0.882 190 D CB -0.002 40.823 40.800 0.041 0.000 0.918 190 D HN 0.277 nan 8.370 nan 0.000 0.503 191 E N -0.196 120.078 120.200 0.124 0.000 2.051 191 E HA -0.125 4.225 4.350 0.000 0.000 0.189 191 E C 1.878 178.631 176.600 0.256 0.000 0.979 191 E CA 0.368 56.868 56.400 0.167 0.000 0.803 191 E CB -0.280 29.504 29.700 0.139 0.000 0.761 191 E HN 0.346 nan 8.360 nan 0.000 0.451 192 Y N 1.912 122.290 120.300 0.130 0.000 2.224 192 Y HA -0.121 4.429 4.550 0.000 0.000 0.289 192 Y C 1.654 177.693 175.900 0.232 0.000 1.146 192 Y CA 1.778 59.967 58.100 0.149 0.000 1.182 192 Y CB 0.136 38.608 38.460 0.019 0.000 0.983 192 Y HN 0.058 nan 8.280 nan 0.000 0.524 193 E N -0.767 119.420 120.200 -0.022 0.000 2.447 193 E HA -0.001 4.349 4.350 0.000 0.000 0.195 193 E C 1.419 177.975 176.600 -0.074 0.000 1.028 193 E CA -0.151 56.196 56.400 -0.088 0.000 0.876 193 E CB 0.120 29.830 29.700 0.017 0.000 0.885 193 E HN 0.084 nan 8.360 nan 0.000 0.500 194 R N 1.125 121.585 120.500 -0.067 0.000 2.547 194 R HA 0.082 4.422 4.340 0.000 0.000 0.258 194 R C -0.521 175.512 176.300 -0.445 0.000 1.115 194 R CA 0.403 56.376 56.100 -0.212 0.000 1.152 194 R CB -0.288 29.886 30.300 -0.210 0.000 1.221 194 R HN 0.223 nan 8.270 nan 0.000 0.539 195 H N -2.278 116.733 119.070 -0.097 0.000 2.948 195 H HA 0.268 4.824 4.556 0.000 0.000 0.315 195 H C -0.010 175.165 175.328 -0.254 0.000 1.360 195 H CA -0.734 55.216 56.048 -0.164 0.000 1.125 195 H CB 1.447 31.117 29.762 -0.153 0.000 1.844 195 H HN -0.072 nan 8.280 nan 0.000 0.529 196 N N -0.273 118.289 118.700 -0.231 0.000 3.048 196 N HA 0.062 4.802 4.740 0.000 0.000 0.225 196 N C -0.059 175.026 175.510 -0.707 0.000 1.103 196 N CA 0.148 52.994 53.050 -0.339 0.000 1.182 196 N CB -0.035 38.331 38.487 -0.201 0.000 1.553 196 N HN 0.329 nan 8.380 nan 0.000 0.584 197 S N 0.453 115.757 115.700 -0.661 0.000 2.593 197 S HA 0.406 4.877 4.470 0.000 0.000 0.269 197 S C -0.911 173.001 174.600 -1.146 0.000 1.334 197 S CA 0.033 57.817 58.200 -0.694 0.000 1.015 197 S CB 0.321 63.306 63.200 -0.358 0.000 0.912 197 S HN 0.238 nan 8.310 nan 0.000 0.541 198 Y N -0.610 119.461 120.300 -0.383 0.000 2.513 198 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 198 Y C 0.100 175.994 175.900 -0.009 0.000 1.055 198 Y CA -0.745 57.271 58.100 -0.140 0.000 1.020 198 Y CB 2.227 40.596 38.460 -0.152 0.000 1.301 198 Y HN 0.592 nan 8.280 nan 0.000 0.453 199 T N 1.105 115.793 114.554 0.224 0.000 2.916 199 T HA 0.355 4.705 4.350 0.000 0.000 0.305 199 T C -1.646 172.918 174.700 -0.227 0.000 1.119 199 T CA -0.584 61.531 62.100 0.024 0.000 1.008 199 T CB 1.732 70.584 68.868 -0.028 0.000 1.129 199 T HN 0.737 nan 8.240 nan 0.000 0.480 200 c N 2.718 121.109 118.600 -0.348 0.000 2.271 200 c HA 0.616 5.187 4.570 0.000 0.000 0.323 200 c C 0.199 174.091 174.090 -0.331 0.000 1.245 200 c CA -0.435 55.533 56.329 -0.601 0.000 1.548 200 c CB -0.822 41.375 42.510 -0.522 0.000 2.214 200 c HN 1.014 nan 8.230 nan 0.000 0.477 201 E N 3.864 123.879 120.200 -0.308 0.000 2.400 201 E HA 0.545 4.895 4.350 0.000 0.000 0.232 201 E C -0.047 176.459 176.600 -0.157 0.000 0.988 201 E CA -0.059 56.235 56.400 -0.177 0.000 0.823 201 E CB 0.653 30.281 29.700 -0.121 0.000 1.246 201 E HN 0.846 nan 8.360 nan 0.000 0.441 202 A N 3.158 125.887 122.820 -0.150 0.000 2.354 202 A HA 0.338 4.658 4.320 0.000 0.000 0.281 202 A C 0.052 177.590 177.584 -0.077 0.000 1.174 202 A CA -0.222 51.737 52.037 -0.129 0.000 0.828 202 A CB 0.687 19.596 19.000 -0.150 0.000 1.099 202 A HN 0.444 nan 8.150 nan 0.000 0.516 203 T N 3.790 118.309 114.554 -0.058 0.000 2.770 203 T HA 0.459 4.810 4.350 0.000 0.000 0.297 203 T C -0.529 174.167 174.700 -0.007 0.000 0.997 203 T CA -0.037 62.049 62.100 -0.024 0.000 0.949 203 T CB -0.108 68.743 68.868 -0.027 0.000 0.941 203 T HN 0.760 nan 8.240 nan 0.000 0.457 204 H N 2.247 121.264 119.070 -0.088 0.000 2.946 204 H HA 0.415 4.971 4.556 0.000 0.000 0.365 204 H C 0.799 176.109 175.328 -0.030 0.000 1.197 204 H CA -0.772 55.225 56.048 -0.085 0.000 1.131 204 H CB 1.984 31.661 29.762 -0.141 0.000 1.849 204 H HN 0.484 nan 8.280 nan 0.000 0.555 205 K N 0.463 120.701 120.400 -0.269 0.000 2.063 205 K HA -0.155 4.166 4.320 0.000 0.000 0.208 205 K C 1.577 178.307 176.600 0.216 0.000 1.048 205 K CA 2.292 58.576 56.287 -0.004 0.000 0.928 205 K CB -0.234 32.202 32.500 -0.108 0.000 0.713 205 K HN 0.746 nan 8.250 nan 0.000 0.442 206 T N -0.953 113.873 114.554 0.454 0.000 2.624 206 T HA -0.152 4.198 4.350 0.000 0.000 0.268 206 T C 1.476 176.249 174.700 0.122 0.000 1.041 206 T CA 1.433 63.667 62.100 0.222 0.000 1.159 206 T CB -0.480 68.466 68.868 0.129 0.000 0.863 206 T HN 0.131 nan 8.240 nan 0.000 0.434 207 S N 0.113 115.877 115.700 0.105 0.000 2.617 207 S HA 0.359 4.830 4.470 0.000 0.000 0.269 207 S C 0.829 175.458 174.600 0.047 0.000 1.292 207 S CA -0.279 57.954 58.200 0.056 0.000 1.010 207 S CB 1.113 64.333 63.200 0.032 0.000 0.944 207 S HN 0.478 nan 8.310 nan 0.000 0.536 208 T N 2.100 116.673 114.554 0.030 0.000 3.244 208 T HA 0.388 4.739 4.350 0.000 0.000 0.254 208 T C -0.370 174.338 174.700 0.013 0.000 1.024 208 T CA 0.257 62.370 62.100 0.022 0.000 0.920 208 T CB -1.002 67.877 68.868 0.019 0.000 1.042 208 T HN 0.723 nan 8.240 nan 0.000 0.572 209 S N 0.780 116.488 115.700 0.012 0.000 2.578 209 S HA 0.604 5.074 4.470 0.000 0.000 0.272 209 S C -3.352 171.248 174.600 -0.000 0.000 1.145 209 S CA -1.299 56.903 58.200 0.003 0.000 0.835 209 S CB 1.311 64.511 63.200 -0.000 0.000 1.104 209 S HN 0.049 nan 8.310 nan 0.000 0.458 210 P HA 0.342 nan 4.420 nan 0.000 0.269 210 P C -0.786 176.497 177.300 -0.028 0.000 1.215 210 P CA -0.257 62.830 63.100 -0.021 0.000 0.780 210 P CB 0.291 31.974 31.700 -0.028 0.000 0.898 211 I N 1.491 122.035 120.570 -0.042 0.000 2.359 211 I HA 0.240 4.410 4.170 0.000 0.000 0.294 211 I C 0.215 176.293 176.117 -0.065 0.000 0.987 211 I CA -1.008 60.263 61.300 -0.049 0.000 1.225 211 I CB 1.628 39.592 38.000 -0.060 0.000 1.366 211 I HN 0.018 nan 8.210 nan 0.000 0.466 212 V N 6.239 126.120 119.914 -0.055 0.000 2.483 212 V HA 0.431 4.551 4.120 0.000 0.000 0.295 212 V C -0.094 175.966 176.094 -0.058 0.000 1.035 212 V CA -0.591 61.673 62.300 -0.060 0.000 0.896 212 V CB 1.730 33.526 31.823 -0.044 0.000 0.986 212 V HN 0.594 nan 8.190 nan 0.000 0.447 213 K N 2.252 122.610 120.400 -0.070 0.000 3.088 213 K HA 0.324 4.644 4.320 0.000 0.000 0.193 213 K C -0.468 176.122 176.600 -0.016 0.000 1.176 213 K CA 0.143 56.399 56.287 -0.051 0.000 0.907 213 K CB 1.246 33.702 32.500 -0.074 0.000 1.139 213 K HN 0.727 nan 8.250 nan 0.000 0.597 214 S N 1.798 117.505 115.700 0.012 0.000 2.610 214 S HA 0.725 5.195 4.470 0.000 0.000 0.273 214 S C -0.504 174.189 174.600 0.155 0.000 1.274 214 S CA -0.548 57.683 58.200 0.052 0.000 1.023 214 S CB 0.291 63.487 63.200 -0.006 0.000 0.962 214 S HN 0.346 nan 8.310 nan 0.000 0.523 215 F N 3.191 123.197 119.950 0.093 0.000 2.603 215 F HA 0.679 5.206 4.527 0.000 0.000 0.317 215 F C -0.955 174.935 175.800 0.150 0.000 1.066 215 F CA -1.174 56.897 58.000 0.117 0.000 0.941 215 F CB 1.471 40.557 39.000 0.145 0.000 1.291 215 F HN 0.536 nan 8.300 nan 0.000 0.472 216 N N 3.191 121.986 118.700 0.159 0.000 2.504 216 N HA 0.241 4.981 4.740 0.000 0.000 0.280 216 N C 0.660 176.278 175.510 0.180 0.000 1.052 216 N CA -0.393 52.620 53.050 -0.060 0.000 0.887 216 N CB 1.663 40.151 38.487 0.001 0.000 1.323 216 N HN 0.924 nan 8.380 nan 0.000 0.509 217 R N 2.817 123.364 120.500 0.079 0.000 2.234 217 R HA -0.196 4.144 4.340 0.000 0.000 0.262 217 R C -0.257 176.202 176.300 0.265 0.000 1.150 217 R CA 1.538 57.842 56.100 0.340 0.000 0.981 217 R CB -0.135 30.224 30.300 0.099 0.000 0.899 217 R HN 0.653 nan 8.270 nan 0.000 0.458 218 N N 0.975 119.757 118.700 0.137 0.000 2.936 218 N HA 0.070 4.811 4.740 0.000 0.000 0.243 218 N C -1.266 174.303 175.510 0.098 0.000 1.149 218 N CA -0.185 52.930 53.050 0.108 0.000 0.914 218 N CB 0.840 39.362 38.487 0.057 0.000 1.179 218 N HN 0.014 nan 8.380 nan 0.000 0.502 219 E N 1.253 121.531 120.200 0.130 0.000 2.321 219 E HA 0.534 4.884 4.350 0.000 0.000 0.278 219 E C -1.165 175.491 176.600 0.092 0.000 0.902 219 E CA -0.389 56.073 56.400 0.103 0.000 0.758 219 E CB 2.288 32.060 29.700 0.120 0.000 1.213 219 E HN 0.358 nan 8.360 nan 0.000 0.426 220 C N 0.000 119.338 119.300 0.064 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.049 59.018 0.051 0.000 1.963 220 C CB 0.000 27.773 27.740 0.055 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568