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 2nze_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELGXXXX XXVPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADHIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GSLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.732 174.700 0.054 0.000 1.109 7 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 7 T CB 0.000 68.852 68.868 -0.026 0.000 0.612 8 V N 4.543 124.510 119.914 0.088 0.000 2.378 8 V HA 0.746 4.866 4.120 -0.000 0.000 0.288 8 V C -0.097 176.072 176.094 0.124 0.000 1.016 8 V CA -0.881 61.492 62.300 0.121 0.000 0.840 8 V CB 1.286 33.154 31.823 0.074 0.000 0.994 8 V HN 0.862 nan 8.190 nan 0.000 0.431 9 I N 3.433 124.097 120.570 0.156 0.000 2.530 9 I HA 0.751 4.921 4.170 -0.000 0.000 0.297 9 I C -0.553 175.604 176.117 0.066 0.000 1.011 9 I CA -0.046 61.308 61.300 0.090 0.000 1.107 9 I CB 1.700 39.735 38.000 0.059 0.000 1.285 9 I HN 0.479 nan 8.210 nan 0.000 0.436 10 K N 3.906 124.328 120.400 0.037 0.000 2.400 10 K HA 0.430 4.750 4.320 -0.000 0.000 0.246 10 K C -0.842 175.765 176.600 0.012 0.000 0.995 10 K CA -1.056 55.250 56.287 0.032 0.000 0.840 10 K CB 1.480 34.001 32.500 0.034 0.000 1.293 10 K HN 0.861 nan 8.250 nan 0.000 0.445 11 N N 0.253 118.961 118.700 0.012 0.000 2.347 11 N HA -0.034 4.706 4.740 -0.000 0.000 0.253 11 N C 0.603 176.114 175.510 0.003 0.000 1.274 11 N CA -0.054 52.998 53.050 0.002 0.000 0.941 11 N CB 0.529 39.018 38.487 0.003 0.000 1.200 11 N HN 0.513 nan 8.380 nan 0.000 0.514 12 E N -0.789 119.409 120.200 -0.002 0.000 2.204 12 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 12 E C 0.943 177.542 176.600 -0.001 0.000 0.989 12 E CA 1.225 57.623 56.400 -0.003 0.000 0.824 12 E CB -0.501 29.195 29.700 -0.006 0.000 0.756 12 E HN 0.757 nan 8.360 nan 0.000 0.477 13 T N -1.693 112.860 114.554 -0.001 0.000 3.043 13 T HA 0.164 4.514 4.350 -0.000 0.000 0.263 13 T C 1.479 176.180 174.700 0.002 0.000 1.094 13 T CA 0.756 62.855 62.100 -0.002 0.000 1.127 13 T CB 0.005 68.870 68.868 -0.006 0.000 0.905 13 T HN 0.323 nan 8.240 nan 0.000 0.490 14 G N 1.528 110.334 108.800 0.009 0.000 2.179 14 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 14 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 14 G C 1.151 176.066 174.900 0.024 0.000 0.977 14 G CA 1.104 46.214 45.100 0.018 0.000 0.641 14 G HN 0.675 nan 8.290 nan 0.000 0.533 15 T N -1.416 113.149 114.554 0.018 0.000 2.962 15 T HA 0.360 4.710 4.350 -0.000 0.000 0.270 15 T C 1.092 175.826 174.700 0.057 0.000 1.088 15 T CA 1.287 63.401 62.100 0.024 0.000 1.127 15 T CB 0.183 69.053 68.868 0.004 0.000 0.883 15 T HN 0.613 nan 8.240 nan 0.000 0.493 16 I N 2.097 122.700 120.570 0.055 0.000 2.447 16 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 16 I C -0.507 175.655 176.117 0.075 0.000 1.023 16 I CA -0.946 60.400 61.300 0.076 0.000 1.083 16 I CB 2.148 40.182 38.000 0.056 0.000 1.245 16 I HN 0.223 nan 8.210 nan 0.000 0.434 17 S N 7.448 123.211 115.700 0.106 0.000 2.542 17 S HA 0.819 5.289 4.470 -0.000 0.000 0.293 17 S C -0.680 174.014 174.600 0.157 0.000 1.089 17 S CA -0.763 57.504 58.200 0.111 0.000 0.961 17 S CB 2.359 65.620 63.200 0.103 0.000 1.062 17 S HN 0.611 nan 8.310 nan 0.000 0.483 18 I N -0.373 120.305 120.570 0.179 0.000 2.545 18 I HA 0.805 4.975 4.170 -0.000 0.000 0.292 18 I C -1.200 175.160 176.117 0.404 0.000 1.040 18 I CA -0.637 60.838 61.300 0.292 0.000 1.068 18 I CB 2.201 40.351 38.000 0.250 0.000 1.251 18 I HN 0.564 nan 8.210 nan 0.000 0.424 19 S N 4.985 120.927 115.700 0.404 0.000 2.561 19 S HA 0.330 4.800 4.470 -0.000 0.000 0.303 19 S C -0.681 173.928 174.600 0.015 0.000 1.110 19 S CA -0.558 57.769 58.200 0.212 0.000 1.034 19 S CB 1.753 65.001 63.200 0.080 0.000 1.010 19 S HN 0.777 nan 8.310 nan 0.000 0.482 20 Q N 2.823 122.304 119.800 -0.533 0.000 2.297 20 Q HA 0.312 4.652 4.340 -0.000 0.000 0.267 20 Q C 0.210 175.877 176.000 -0.554 0.000 1.006 20 Q CA -0.094 55.013 55.803 -1.161 0.000 0.896 20 Q CB 0.417 28.186 28.738 -1.614 0.000 1.186 20 Q HN 0.749 nan 8.270 nan 0.000 0.392 21 L N 3.086 124.031 121.223 -0.464 0.000 2.221 21 L HA 0.080 4.420 4.340 -0.000 0.000 0.202 21 L C 0.379 177.078 176.870 -0.285 0.000 1.074 21 L CA 0.627 55.292 54.840 -0.291 0.000 0.795 21 L CB -0.035 41.884 42.059 -0.233 0.000 0.960 21 L HN 0.762 nan 8.230 nan 0.000 0.458 22 N N -2.177 116.312 118.700 -0.352 0.000 3.418 22 N HA 0.091 4.831 4.740 -0.000 0.000 0.316 22 N C 0.302 175.665 175.510 -0.246 0.000 1.601 22 N CA -0.626 52.275 53.050 -0.249 0.000 0.805 22 N CB 0.308 38.699 38.487 -0.161 0.000 1.873 22 N HN -0.170 nan 8.380 nan 0.000 0.615 23 K N -0.853 119.497 120.400 -0.083 0.000 2.052 23 K HA -0.167 4.153 4.320 -0.000 0.000 0.215 23 K C 0.186 176.828 176.600 0.069 0.000 1.053 23 K CA 1.922 58.215 56.287 0.009 0.000 0.934 23 K CB -0.528 32.018 32.500 0.076 0.000 0.717 23 K HN 0.416 nan 8.250 nan 0.000 0.450 24 N N 0.189 118.904 118.700 0.026 0.000 2.187 24 N HA 0.146 4.886 4.740 -0.000 0.000 0.212 24 N C -1.156 174.371 175.510 0.028 0.000 1.152 24 N CA -0.001 53.097 53.050 0.080 0.000 0.872 24 N CB 1.340 39.880 38.487 0.088 0.000 1.025 24 N HN -0.030 nan 8.380 nan 0.000 0.514 25 V N 1.049 120.887 119.914 -0.127 0.000 2.487 25 V HA 0.477 4.596 4.120 -0.000 0.000 0.298 25 V C -1.104 174.918 176.094 -0.120 0.000 1.028 25 V CA -0.759 61.447 62.300 -0.157 0.000 0.860 25 V CB 1.606 33.151 31.823 -0.463 0.000 0.991 25 V HN 0.048 nan 8.190 nan 0.000 0.427 26 W N 2.558 123.799 121.300 -0.097 0.000 2.844 26 W HA 0.734 5.394 4.660 -0.000 0.000 0.340 26 W C -0.636 175.870 176.519 -0.020 0.000 1.093 26 W CA -0.811 56.526 57.345 -0.014 0.000 1.212 26 W CB 1.862 31.373 29.460 0.086 0.000 1.422 26 W HN 0.278 nan 8.180 nan 0.000 0.515 27 V N 2.748 122.783 119.914 0.201 0.000 2.439 27 V HA 0.254 4.374 4.120 -0.000 0.000 0.282 27 V C -0.180 176.018 176.094 0.175 0.000 1.039 27 V CA -0.763 61.594 62.300 0.094 0.000 0.913 27 V CB 0.499 32.334 31.823 0.021 0.000 0.983 27 V HN 0.578 nan 8.190 nan 0.000 0.460 28 H N 1.361 120.498 119.070 0.110 0.000 2.458 28 H HA 0.800 5.356 4.556 -0.000 0.000 0.330 28 H C -0.594 174.781 175.328 0.078 0.000 1.111 28 H CA -0.642 55.463 56.048 0.096 0.000 1.245 28 H CB 1.460 31.260 29.762 0.065 0.000 1.456 28 H HN 0.485 nan 8.280 nan 0.000 0.488 29 T N 3.607 118.285 114.554 0.206 0.000 2.881 29 T HA 0.383 4.733 4.350 -0.000 0.000 0.290 29 T C -0.845 173.980 174.700 0.209 0.000 1.000 29 T CA -0.874 61.324 62.100 0.163 0.000 0.978 29 T CB 1.356 70.295 68.868 0.119 0.000 0.997 29 T HN 0.708 nan 8.240 nan 0.000 0.443 30 E N 1.703 122.056 120.200 0.256 0.000 2.288 30 E HA 0.590 4.940 4.350 -0.000 0.000 0.268 30 E C -0.869 175.928 176.600 0.327 0.000 0.885 30 E CA -0.751 55.814 56.400 0.275 0.000 0.767 30 E CB 1.676 31.577 29.700 0.334 0.000 1.220 30 E HN 0.437 nan 8.360 nan 0.000 0.427 31 L N 1.936 123.248 121.223 0.148 0.000 2.264 31 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 31 L C 0.617 177.294 176.870 -0.322 0.000 1.044 31 L CA -0.525 54.313 54.840 -0.004 0.000 0.807 31 L CB 0.986 43.024 42.059 -0.036 0.000 1.192 31 L HN 0.584 nan 8.230 nan 0.000 0.425 40 P HA 0.605 nan 4.420 nan 0.000 0.278 40 P C -0.737 176.778 177.300 0.358 0.000 1.258 40 P CA -0.445 62.809 63.100 0.257 0.000 0.811 40 P CB 1.470 33.278 31.700 0.180 0.000 1.063 41 S N 0.745 116.635 115.700 0.316 0.000 2.546 41 S HA 0.474 4.944 4.470 -0.000 0.000 0.272 41 S C -1.111 173.512 174.600 0.039 0.000 1.140 41 S CA -0.704 57.567 58.200 0.119 0.000 0.920 41 S CB 0.252 63.330 63.200 -0.205 0.000 1.083 41 S HN 0.258 nan 8.310 nan 0.000 0.476 42 N N 1.587 120.271 118.700 -0.027 0.000 2.466 42 N HA 0.789 5.529 4.740 -0.000 0.000 0.294 42 N C 0.119 175.443 175.510 -0.311 0.000 1.129 42 N CA -0.305 52.664 53.050 -0.135 0.000 0.931 42 N CB 1.762 40.210 38.487 -0.065 0.000 1.193 42 N HN 0.815 nan 8.380 nan 0.000 0.500 43 G N -0.404 107.985 108.800 -0.685 0.000 2.749 43 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 43 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 43 G C -1.552 173.013 174.900 -0.558 0.000 1.352 43 G CA -0.507 44.208 45.100 -0.641 0.000 0.789 43 G HN 0.326 nan 8.290 nan 0.000 0.509 44 L N -0.190 120.935 121.223 -0.162 0.000 2.333 44 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 44 L C -0.621 176.362 176.870 0.189 0.000 1.010 44 L CA -1.173 53.675 54.840 0.012 0.000 0.818 44 L CB 2.277 44.329 42.059 -0.012 0.000 1.306 44 L HN 0.234 nan 8.230 nan 0.000 0.430 45 V N 3.460 123.479 119.914 0.174 0.000 2.448 45 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 45 V C -0.218 175.866 176.094 -0.018 0.000 1.025 45 V CA -0.468 61.872 62.300 0.067 0.000 0.859 45 V CB 1.816 33.669 31.823 0.050 0.000 0.988 45 V HN 0.463 nan 8.190 nan 0.000 0.431 46 L N 4.094 125.242 121.223 -0.125 0.000 2.305 46 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 46 L C -0.141 176.582 176.870 -0.245 0.000 1.013 46 L CA -0.498 54.260 54.840 -0.136 0.000 0.819 46 L CB 1.548 43.538 42.059 -0.114 0.000 1.227 46 L HN 0.561 nan 8.230 nan 0.000 0.417 47 N N 2.468 121.007 118.700 -0.267 0.000 2.437 47 N HA 0.239 4.979 4.740 -0.000 0.000 0.243 47 N C -0.398 175.026 175.510 -0.142 0.000 1.041 47 N CA -0.164 52.657 53.050 -0.382 0.000 0.940 47 N CB 0.973 39.131 38.487 -0.548 0.000 1.133 47 N HN 0.708 nan 8.380 nan 0.000 0.506 48 T N -0.305 114.185 114.554 -0.107 0.000 2.950 48 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 48 T C 1.264 175.968 174.700 0.007 0.000 1.035 48 T CA -0.330 61.766 62.100 -0.008 0.000 1.028 48 T CB 0.829 69.728 68.868 0.051 0.000 1.109 48 T HN 0.330 nan 8.240 nan 0.000 0.514 49 S N 0.129 115.851 115.700 0.038 0.000 2.507 49 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 49 S C 1.167 175.791 174.600 0.039 0.000 0.988 49 S CA 0.414 58.637 58.200 0.038 0.000 0.944 49 S CB -0.518 62.707 63.200 0.042 0.000 0.762 49 S HN 0.784 nan 8.310 nan 0.000 0.526 50 K N 0.797 121.227 120.400 0.050 0.000 2.438 50 K HA 0.455 4.775 4.320 -0.000 0.000 0.205 50 K C 0.593 177.216 176.600 0.039 0.000 1.033 50 K CA 0.184 56.504 56.287 0.056 0.000 1.089 50 K CB 1.034 33.587 32.500 0.089 0.000 0.857 50 K HN 0.483 nan 8.250 nan 0.000 0.522 51 G N 0.735 109.537 108.800 0.003 0.000 2.334 51 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.315 51 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.315 51 G C -1.701 173.139 174.900 -0.101 0.000 1.284 51 G CA -1.152 43.928 45.100 -0.033 0.000 0.985 51 G HN -0.002 nan 8.290 nan 0.000 0.504 52 L N -0.105 121.037 121.223 -0.135 0.000 2.307 52 L HA 0.718 5.058 4.340 -0.000 0.000 0.282 52 L C 0.100 176.829 176.870 -0.236 0.000 1.051 52 L CA -1.127 53.586 54.840 -0.211 0.000 0.804 52 L CB 1.644 43.582 42.059 -0.202 0.000 1.197 52 L HN 0.413 nan 8.230 nan 0.000 0.431 53 V N 3.882 123.620 119.914 -0.294 0.000 2.540 53 V HA 0.426 4.546 4.120 -0.000 0.000 0.302 53 V C -0.340 175.627 176.094 -0.213 0.000 1.035 53 V CA -0.613 61.467 62.300 -0.366 0.000 0.873 53 V CB 2.155 33.547 31.823 -0.718 0.000 0.992 53 V HN 0.363 nan 8.190 nan 0.000 0.428 54 L N 4.799 125.938 121.223 -0.139 0.000 2.317 54 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 54 L C -0.059 176.817 176.870 0.011 0.000 1.024 54 L CA -0.306 54.515 54.840 -0.033 0.000 0.810 54 L CB 1.879 43.918 42.059 -0.034 0.000 1.240 54 L HN 0.405 nan 8.230 nan 0.000 0.427 55 V N 3.568 123.521 119.914 0.065 0.000 2.348 55 V HA 0.389 4.508 4.120 -0.000 0.000 0.270 55 V C -0.691 175.472 176.094 0.115 0.000 1.037 55 V CA -0.694 61.648 62.300 0.070 0.000 0.872 55 V CB 0.468 32.317 31.823 0.043 0.000 1.002 55 V HN 0.818 nan 8.190 nan 0.000 0.464 56 D N 2.729 123.188 120.400 0.099 0.000 10.781 56 D HA -0.139 4.501 4.640 -0.000 0.000 0.338 56 D C 0.462 176.829 176.300 0.112 0.000 3.118 56 D CA 1.051 55.094 54.000 0.071 0.000 2.702 56 D CB 0.058 40.855 40.800 -0.005 0.000 1.194 56 D HN 0.735 nan 8.370 nan 0.000 0.935 57 S N 0.457 116.147 115.700 -0.016 0.000 3.161 57 S HA 0.686 5.156 4.470 -0.000 0.000 0.214 57 S C 0.562 175.121 174.600 -0.068 0.000 1.105 57 S CA 0.102 58.260 58.200 -0.069 0.000 1.369 57 S CB 1.373 64.523 63.200 -0.082 0.000 0.959 57 S HN 0.565 nan 8.310 nan 0.000 0.572 58 S N -1.602 114.045 115.700 -0.089 0.000 2.841 58 S HA 0.457 4.927 4.470 -0.000 0.000 0.318 58 S C -0.033 174.524 174.600 -0.070 0.000 1.127 58 S CA -0.737 57.425 58.200 -0.062 0.000 0.883 58 S CB 0.052 63.295 63.200 0.072 0.000 1.271 58 S HN 0.647 nan 8.310 nan 0.000 0.567 59 W N 1.810 123.080 121.300 -0.049 0.000 2.363 59 W HA 0.063 4.723 4.660 -0.000 0.000 0.296 59 W C 0.714 177.225 176.519 -0.013 0.000 1.212 59 W CA 1.155 58.479 57.345 -0.035 0.000 1.260 59 W CB -0.138 29.315 29.460 -0.012 0.000 1.131 59 W HN 0.748 nan 8.180 nan 0.000 0.530 60 D N -3.820 116.714 120.400 0.223 0.000 2.759 60 D HA 0.035 4.675 4.640 -0.000 0.000 0.321 60 D C 0.424 176.783 176.300 0.099 0.000 1.267 60 D CA -0.529 53.563 54.000 0.154 0.000 0.933 60 D CB 0.149 41.040 40.800 0.152 0.000 1.431 60 D HN -0.319 nan 8.370 nan 0.000 0.504 61 D N -0.403 120.048 120.400 0.084 0.000 2.117 61 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 61 D C 1.607 177.931 176.300 0.039 0.000 0.982 61 D CA 1.217 55.250 54.000 0.055 0.000 0.828 61 D CB 0.125 40.956 40.800 0.052 0.000 0.967 61 D HN 0.492 nan 8.370 nan 0.000 0.464 62 K N 0.865 121.290 120.400 0.042 0.000 2.009 62 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 62 K C 2.345 178.962 176.600 0.028 0.000 1.049 62 K CA 0.883 57.186 56.287 0.028 0.000 0.929 62 K CB -0.239 32.275 32.500 0.023 0.000 0.714 62 K HN 0.081 nan 8.250 nan 0.000 0.440 63 L N 0.605 121.858 121.223 0.050 0.000 2.093 63 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 63 L C 2.469 179.359 176.870 0.033 0.000 1.085 63 L CA 1.381 56.256 54.840 0.059 0.000 0.755 63 L CB -0.407 41.728 42.059 0.125 0.000 0.904 63 L HN 0.327 nan 8.230 nan 0.000 0.435 64 T N -0.601 113.970 114.554 0.028 0.000 2.708 64 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 64 T C 1.904 176.586 174.700 -0.030 0.000 1.037 64 T CA 1.583 63.673 62.100 -0.016 0.000 1.146 64 T CB -0.080 68.780 68.868 -0.012 0.000 0.865 64 T HN 0.238 nan 8.240 nan 0.000 0.435 65 K N 0.894 121.287 120.400 -0.012 0.000 2.057 65 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 65 K C 2.242 178.828 176.600 -0.024 0.000 1.049 65 K CA 1.486 57.763 56.287 -0.018 0.000 0.931 65 K CB -0.059 32.437 32.500 -0.007 0.000 0.714 65 K HN 0.360 nan 8.250 nan 0.000 0.440 66 E N 0.513 120.703 120.200 -0.016 0.000 2.085 66 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 66 E C 1.970 178.550 176.600 -0.033 0.000 0.994 66 E CA 1.287 57.676 56.400 -0.018 0.000 0.801 66 E CB -0.135 29.562 29.700 -0.005 0.000 0.743 66 E HN 0.207 nan 8.360 nan 0.000 0.453 67 L N 1.115 122.311 121.223 -0.046 0.000 1.989 67 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 67 L C 2.031 178.843 176.870 -0.097 0.000 1.071 67 L CA 1.712 56.498 54.840 -0.089 0.000 0.749 67 L CB -0.422 41.539 42.059 -0.164 0.000 0.890 67 L HN 0.143 nan 8.230 nan 0.000 0.431 68 I N -0.438 120.079 120.570 -0.089 0.000 2.163 68 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 68 I C 2.435 178.521 176.117 -0.051 0.000 1.085 68 I CA 1.683 62.939 61.300 -0.074 0.000 1.347 68 I CB -0.440 37.522 38.000 -0.063 0.000 1.044 68 I HN 0.371 nan 8.210 nan 0.000 0.408 69 E N 0.360 120.534 120.200 -0.044 0.000 2.110 69 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 69 E C 2.191 178.763 176.600 -0.047 0.000 0.988 69 E CA 1.409 57.787 56.400 -0.038 0.000 0.804 69 E CB -0.175 29.506 29.700 -0.032 0.000 0.745 69 E HN 0.477 nan 8.360 nan 0.000 0.458 70 M N 1.073 120.641 119.600 -0.053 0.000 2.067 70 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 70 M C 2.444 178.691 176.300 -0.088 0.000 1.069 70 M CA 1.731 56.989 55.300 -0.069 0.000 1.117 70 M CB -0.035 32.529 32.600 -0.060 0.000 1.334 70 M HN 0.164 nan 8.290 nan 0.000 0.407 71 V N -2.019 117.865 119.914 -0.050 0.000 2.453 71 V HA -0.148 3.971 4.120 -0.000 0.000 0.247 71 V C 1.709 177.854 176.094 0.086 0.000 1.048 71 V CA 1.893 64.214 62.300 0.034 0.000 1.049 71 V CB -1.232 30.633 31.823 0.071 0.000 0.672 71 V HN 0.536 nan 8.190 nan 0.000 0.457 72 E N 0.796 121.006 120.200 0.016 0.000 2.106 72 E HA -0.221 4.128 4.350 -0.000 0.000 0.192 72 E C 2.222 178.815 176.600 -0.013 0.000 0.984 72 E CA 1.519 57.929 56.400 0.017 0.000 0.806 72 E CB -0.166 29.529 29.700 -0.009 0.000 0.750 72 E HN 0.723 nan 8.360 nan 0.000 0.458 73 K N 1.689 122.057 120.400 -0.054 0.000 2.026 73 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 73 K C 2.181 178.692 176.600 -0.148 0.000 1.048 73 K CA 1.543 57.780 56.287 -0.083 0.000 0.929 73 K CB 0.017 32.466 32.500 -0.084 0.000 0.713 73 K HN -0.126 nan 8.250 nan 0.000 0.439 74 K N -0.451 119.794 120.400 -0.258 0.000 2.026 74 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 74 K C 1.395 177.639 176.600 -0.593 0.000 1.048 74 K CA 1.666 57.636 56.287 -0.527 0.000 0.929 74 K CB -0.065 31.907 32.500 -0.879 0.000 0.713 74 K HN 0.123 nan 8.250 nan 0.000 0.439 75 F N 1.180 121.034 119.950 -0.160 0.000 2.727 75 F HA 0.198 4.724 4.527 -0.000 0.000 0.302 75 F C 0.032 175.785 175.800 -0.078 0.000 1.097 75 F CA -0.164 57.760 58.000 -0.127 0.000 1.330 75 F CB 0.390 39.296 39.000 -0.156 0.000 1.084 75 F HN 0.003 nan 8.300 nan 0.000 0.578 76 Q N 1.133 120.963 119.800 0.050 0.000 2.452 76 Q HA -0.230 4.110 4.340 -0.000 0.000 0.318 76 Q C -0.503 175.525 176.000 0.046 0.000 1.386 76 Q CA 0.921 56.741 55.803 0.028 0.000 0.872 76 Q CB -1.559 27.186 28.738 0.011 0.000 1.151 76 Q HN 0.517 nan 8.270 nan 0.000 0.417 77 K N -0.289 120.143 120.400 0.052 0.000 2.536 77 K HA 0.493 4.812 4.320 -0.000 0.000 0.269 77 K C -0.293 176.315 176.600 0.012 0.000 0.965 77 K CA -0.929 55.377 56.287 0.032 0.000 0.860 77 K CB 2.192 34.710 32.500 0.030 0.000 1.423 77 K HN 0.131 nan 8.250 nan 0.000 0.438 78 R N 1.518 122.017 120.500 -0.001 0.000 2.438 78 R HA 0.189 4.529 4.340 -0.000 0.000 0.287 78 R C -0.706 175.574 176.300 -0.034 0.000 1.077 78 R CA -0.342 55.751 56.100 -0.012 0.000 1.034 78 R CB 0.656 30.952 30.300 -0.006 0.000 0.993 78 R HN 0.285 nan 8.270 nan 0.000 0.459 79 V N 5.085 124.973 119.914 -0.043 0.000 2.439 79 V HA -0.001 4.119 4.120 -0.000 0.000 0.271 79 V C 1.434 177.495 176.094 -0.055 0.000 1.040 79 V CA 0.426 62.684 62.300 -0.069 0.000 1.002 79 V CB 0.989 32.767 31.823 -0.075 0.000 1.000 79 V HN 1.079 nan 8.190 nan 0.000 0.477 80 T N 0.592 115.106 114.554 -0.065 0.000 3.039 80 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 80 T C 0.188 174.883 174.700 -0.008 0.000 1.052 80 T CA 0.122 62.210 62.100 -0.021 0.000 1.125 80 T CB 0.227 69.104 68.868 0.016 0.000 0.908 80 T HN 0.612 nan 8.240 nan 0.000 0.473 81 D N -0.320 120.043 120.400 -0.061 0.000 2.753 81 D HA 0.656 5.296 4.640 -0.000 0.000 0.224 81 D C -1.683 174.600 176.300 -0.029 0.000 1.213 81 D CA -0.531 53.478 54.000 0.015 0.000 0.833 81 D CB 2.795 43.641 40.800 0.075 0.000 1.607 81 D HN 0.071 nan 8.370 nan 0.000 0.463 82 V N 1.786 121.736 119.914 0.061 0.000 2.709 82 V HA 0.474 4.594 4.120 -0.000 0.000 0.308 82 V C -0.486 175.698 176.094 0.149 0.000 1.062 82 V CA -0.716 61.611 62.300 0.045 0.000 0.901 82 V CB 1.850 33.672 31.823 -0.001 0.000 1.003 82 V HN 0.491 nan 8.190 nan 0.000 0.425 83 I N 5.307 125.949 120.570 0.120 0.000 2.321 83 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 83 I C -0.554 175.627 176.117 0.107 0.000 0.998 83 I CA -0.391 60.999 61.300 0.150 0.000 1.227 83 I CB 1.220 39.296 38.000 0.127 0.000 1.368 83 I HN 0.328 nan 8.210 nan 0.000 0.466 84 I N 6.248 126.877 120.570 0.098 0.000 2.312 84 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 84 I C 1.499 177.661 176.117 0.076 0.000 1.031 84 I CA -0.022 61.318 61.300 0.065 0.000 1.293 84 I CB 1.046 39.059 38.000 0.022 0.000 1.403 84 I HN 0.647 nan 8.210 nan 0.000 0.484 85 T N 2.647 117.267 114.554 0.110 0.000 3.067 85 T HA 0.078 4.428 4.350 -0.000 0.000 0.257 85 T C 0.575 175.330 174.700 0.091 0.000 1.105 85 T CA 0.612 62.779 62.100 0.110 0.000 1.104 85 T CB -0.010 68.948 68.868 0.149 0.000 0.925 85 T HN 0.731 nan 8.240 nan 0.000 0.498 86 H N -2.059 116.930 119.070 -0.135 0.000 2.932 86 H HA 0.637 5.193 4.556 -0.000 0.000 0.307 86 H C -0.080 175.160 175.328 -0.147 0.000 1.391 86 H CA -0.408 55.523 56.048 -0.194 0.000 1.130 86 H CB 1.178 30.768 29.762 -0.287 0.000 1.836 86 H HN -0.008 nan 8.280 nan 0.000 0.522 87 A N 0.117 122.858 122.820 -0.130 0.000 2.275 87 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 87 A C 0.351 177.880 177.584 -0.093 0.000 1.201 87 A CA -0.233 51.730 52.037 -0.123 0.000 0.843 87 A CB -1.111 17.857 19.000 -0.052 0.000 0.873 87 A HN 0.669 nan 8.150 nan 0.000 0.492 88 H N -1.393 117.608 119.070 -0.115 0.000 2.948 88 H HA 0.193 4.749 4.556 -0.000 0.000 0.351 88 H C 1.781 177.024 175.328 -0.142 0.000 1.079 88 H CA -0.145 55.885 56.048 -0.031 0.000 1.407 88 H CB 0.926 30.773 29.762 0.142 0.000 1.373 88 H HN 0.350 nan 8.280 nan 0.000 0.605 89 A N 2.770 125.628 122.820 0.063 0.000 1.940 89 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 89 A C 1.842 179.400 177.584 -0.044 0.000 1.190 89 A CA 2.231 54.233 52.037 -0.058 0.000 0.647 89 A CB -0.490 18.625 19.000 0.191 0.000 0.821 89 A HN 0.926 nan 8.150 nan 0.000 0.457 90 D N -2.427 117.991 120.400 0.030 0.000 2.363 90 D HA -0.077 4.563 4.640 -0.000 0.000 0.226 90 D C 1.307 177.368 176.300 -0.398 0.000 1.020 90 D CA 1.060 54.972 54.000 -0.147 0.000 0.892 90 D CB -0.608 39.972 40.800 -0.368 0.000 0.900 90 D HN 0.726 nan 8.370 nan 0.000 0.531 91 H N -0.968 117.895 119.070 -0.345 0.000 2.594 91 H HA 0.231 4.786 4.556 -0.000 0.000 0.274 91 H C 1.081 176.237 175.328 -0.287 0.000 0.982 91 H CA -0.038 55.792 56.048 -0.365 0.000 1.228 91 H CB 0.923 30.356 29.762 -0.549 0.000 1.447 91 H HN 0.074 nan 8.280 nan 0.000 0.485 92 I N 1.321 121.749 120.570 -0.236 0.000 3.728 92 I HA 0.104 4.274 4.170 -0.000 0.000 0.307 92 I C 2.261 178.180 176.117 -0.330 0.000 1.276 92 I CA 0.351 61.468 61.300 -0.305 0.000 1.285 92 I CB -0.101 37.640 38.000 -0.432 0.000 1.038 92 I HN 0.124 nan 8.210 nan 0.000 0.445 93 G N 0.371 109.007 108.800 -0.274 0.000 2.475 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 93 G C 1.506 176.433 174.900 0.044 0.000 1.125 93 G CA 0.618 45.674 45.100 -0.074 0.000 0.755 93 G HN 0.521 nan 8.290 nan 0.000 0.565 94 G N -0.018 108.780 108.800 -0.004 0.000 3.314 94 G HA2 0.237 4.196 3.960 -0.000 0.000 0.238 94 G HA3 0.237 4.196 3.960 -0.000 0.000 0.238 94 G C 1.277 176.186 174.900 0.014 0.000 1.184 94 G CA 0.101 45.211 45.100 0.018 0.000 0.806 94 G HN 0.329 nan 8.290 nan 0.000 0.536 95 I N 0.710 121.294 120.570 0.023 0.000 2.264 95 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 95 I C 2.534 178.674 176.117 0.038 0.000 1.111 95 I CA 1.631 62.946 61.300 0.025 0.000 1.382 95 I CB 0.035 38.060 38.000 0.041 0.000 1.060 95 I HN 0.204 nan 8.210 nan 0.000 0.418 96 K N -0.517 119.921 120.400 0.064 0.000 2.063 96 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 96 K C 1.933 178.547 176.600 0.023 0.000 1.048 96 K CA 2.071 58.385 56.287 0.046 0.000 0.928 96 K CB -0.280 32.252 32.500 0.054 0.000 0.713 96 K HN 0.374 nan 8.250 nan 0.000 0.442 97 T N 1.869 116.435 114.554 0.020 0.000 2.746 97 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 97 T C 1.775 176.472 174.700 -0.006 0.000 1.039 97 T CA 1.391 63.495 62.100 0.006 0.000 1.142 97 T CB -0.125 68.745 68.868 0.003 0.000 0.866 97 T HN 0.159 nan 8.240 nan 0.000 0.444 98 L N 0.540 121.757 121.223 -0.010 0.000 1.994 98 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 98 L C 2.671 179.530 176.870 -0.019 0.000 1.071 98 L CA 1.533 56.360 54.840 -0.021 0.000 0.745 98 L CB -0.575 41.467 42.059 -0.029 0.000 0.892 98 L HN 0.225 nan 8.230 nan 0.000 0.431 99 K N 0.380 120.774 120.400 -0.011 0.000 2.097 99 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 99 K C 1.931 178.527 176.600 -0.007 0.000 1.049 99 K CA 1.719 58.000 56.287 -0.010 0.000 0.933 99 K CB -0.207 32.292 32.500 -0.002 0.000 0.717 99 K HN 0.505 nan 8.250 nan 0.000 0.442 100 E N 1.056 121.254 120.200 -0.003 0.000 2.338 100 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 100 E C 1.380 177.977 176.600 -0.006 0.000 1.007 100 E CA 0.845 57.243 56.400 -0.003 0.000 0.849 100 E CB 0.034 29.735 29.700 0.000 0.000 0.774 100 E HN 0.214 nan 8.360 nan 0.000 0.506 101 R N -0.214 120.281 120.500 -0.010 0.000 2.432 101 R HA 0.164 4.504 4.340 -0.000 0.000 0.260 101 R C 0.730 177.023 176.300 -0.012 0.000 0.935 101 R CA 0.367 56.460 56.100 -0.012 0.000 1.080 101 R CB 0.924 31.214 30.300 -0.016 0.000 1.155 101 R HN 0.322 nan 8.270 nan 0.000 0.531 102 G N 1.952 110.744 108.800 -0.013 0.000 2.160 102 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.251 102 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.251 102 G C 0.148 175.038 174.900 -0.017 0.000 1.008 102 G CA -0.061 45.032 45.100 -0.012 0.000 0.724 102 G HN 0.267 nan 8.290 nan 0.000 0.514 103 I N 0.521 121.076 120.570 -0.026 0.000 2.396 103 I HA 0.180 4.349 4.170 -0.000 0.000 0.289 103 I C 0.803 176.885 176.117 -0.058 0.000 1.056 103 I CA -0.276 61.004 61.300 -0.035 0.000 1.365 103 I CB 0.815 38.792 38.000 -0.039 0.000 1.407 103 I HN 0.007 nan 8.210 nan 0.000 0.509 104 K N 5.969 126.324 120.400 -0.074 0.000 2.378 104 K HA 0.324 4.644 4.320 -0.000 0.000 0.288 104 K C 0.070 176.496 176.600 -0.290 0.000 1.057 104 K CA -0.206 55.964 56.287 -0.196 0.000 0.971 104 K CB 0.650 33.018 32.500 -0.219 0.000 0.975 104 K HN 0.695 nan 8.250 nan 0.000 0.475 105 A N 5.330 128.005 122.820 -0.241 0.000 2.774 105 A HA 0.123 4.443 4.320 -0.000 0.000 0.326 105 A C -0.552 176.933 177.584 -0.166 0.000 1.478 105 A CA -0.724 51.225 52.037 -0.146 0.000 1.099 105 A CB -0.167 18.791 19.000 -0.071 0.000 1.148 105 A HN 0.654 nan 8.150 nan 0.000 0.519 106 H N 1.640 120.735 119.070 0.041 0.000 2.764 106 H HA 0.395 4.950 4.556 -0.000 0.000 0.341 106 H C 0.554 175.905 175.328 0.038 0.000 1.072 106 H CA 1.149 57.229 56.048 0.054 0.000 1.444 106 H CB 1.094 30.911 29.762 0.092 0.000 1.458 106 H HN 0.766 nan 8.280 nan 0.000 0.572 107 S N 1.057 116.837 115.700 0.134 0.000 2.615 107 S HA 0.289 4.759 4.470 -0.000 0.000 0.269 107 S C -0.114 174.516 174.600 0.049 0.000 1.161 107 S CA -0.856 57.389 58.200 0.074 0.000 0.817 107 S CB 1.335 64.551 63.200 0.026 0.000 1.131 107 S HN 0.667 nan 8.310 nan 0.000 0.467 108 T N -0.803 113.755 114.554 0.006 0.000 2.766 108 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 108 T C 1.680 176.349 174.700 -0.052 0.000 1.024 108 T CA -0.183 61.892 62.100 -0.041 0.000 1.018 108 T CB 0.314 69.104 68.868 -0.130 0.000 1.002 108 T HN 1.408 nan 8.240 nan 0.000 0.532 109 A N 0.739 123.520 122.820 -0.065 0.000 1.933 109 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 109 A C 2.153 179.692 177.584 -0.075 0.000 1.175 109 A CA 1.510 53.513 52.037 -0.057 0.000 0.628 109 A CB -0.998 17.969 19.000 -0.054 0.000 0.814 109 A HN 0.830 nan 8.150 nan 0.000 0.444 110 L N -0.294 120.854 121.223 -0.125 0.000 2.046 110 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 110 L C 2.436 179.248 176.870 -0.097 0.000 1.077 110 L CA 2.792 57.552 54.840 -0.134 0.000 0.747 110 L CB -1.086 40.837 42.059 -0.226 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 T N -0.102 114.396 114.554 -0.094 0.000 2.720 111 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 111 T C 1.902 176.582 174.700 -0.033 0.000 1.037 111 T CA 1.382 63.447 62.100 -0.058 0.000 1.144 111 T CB -0.514 68.328 68.868 -0.043 0.000 0.864 111 T HN 0.551 nan 8.240 nan 0.000 0.444 112 A N 1.377 124.180 122.820 -0.027 0.000 1.902 112 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 112 A C 2.216 179.802 177.584 0.002 0.000 1.181 112 A CA 2.015 54.047 52.037 -0.008 0.000 0.623 112 A CB -0.644 18.351 19.000 -0.008 0.000 0.818 112 A HN 0.668 nan 8.150 nan 0.000 0.443 113 E N 0.025 120.218 120.200 -0.011 0.000 2.051 113 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 113 E C 1.935 178.542 176.600 0.012 0.000 0.991 113 E CA 1.315 57.713 56.400 -0.004 0.000 0.799 113 E CB -0.276 29.412 29.700 -0.021 0.000 0.748 113 E HN 0.614 nan 8.360 nan 0.000 0.449 114 L N 0.528 121.754 121.223 0.004 0.000 2.083 114 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 114 L C 2.773 179.682 176.870 0.065 0.000 1.083 114 L CA 1.002 55.857 54.840 0.025 0.000 0.752 114 L CB -0.542 41.517 42.059 0.000 0.000 0.899 114 L HN 0.250 nan 8.230 nan 0.000 0.433 115 A N 0.398 123.251 122.820 0.057 0.000 1.877 115 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 115 A C 2.407 180.101 177.584 0.183 0.000 1.186 115 A CA 2.109 54.213 52.037 0.112 0.000 0.620 115 A CB -0.478 18.557 19.000 0.058 0.000 0.822 115 A HN 0.366 nan 8.150 nan 0.000 0.443 116 K N 0.058 120.521 120.400 0.105 0.000 2.009 116 K HA -0.227 4.093 4.320 -0.000 0.000 0.210 116 K C 2.176 178.820 176.600 0.073 0.000 1.049 116 K CA 1.927 58.262 56.287 0.080 0.000 0.929 116 K CB -0.276 32.251 32.500 0.044 0.000 0.714 116 K HN 0.401 nan 8.250 nan 0.000 0.440 117 K N 0.282 120.723 120.400 0.068 0.000 2.127 117 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 117 K C 1.131 177.783 176.600 0.087 0.000 1.047 117 K CA 1.940 58.264 56.287 0.063 0.000 0.927 117 K CB -0.096 32.437 32.500 0.055 0.000 0.716 117 K HN 0.225 nan 8.250 nan 0.000 0.450 118 N N -0.535 118.258 118.700 0.154 0.000 2.461 118 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 118 N C 0.751 176.305 175.510 0.073 0.000 1.134 118 N CA 1.045 54.224 53.050 0.215 0.000 0.878 118 N CB 0.801 39.547 38.487 0.430 0.000 0.972 118 N HN 0.484 nan 8.380 nan 0.000 0.456 119 G N -0.683 108.126 108.800 0.015 0.000 2.141 119 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.231 119 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.231 119 G C -0.421 174.340 174.900 -0.232 0.000 0.984 119 G CA -0.310 44.709 45.100 -0.135 0.000 0.660 119 G HN 0.309 nan 8.290 nan 0.000 0.525 120 Y N 1.075 121.387 120.300 0.021 0.000 2.354 120 Y HA 0.524 5.074 4.550 -0.000 0.000 0.322 120 Y C 1.189 177.095 175.900 0.010 0.000 1.253 120 Y CA -0.692 57.419 58.100 0.018 0.000 1.272 120 Y CB 0.635 39.109 38.460 0.023 0.000 1.255 120 Y HN 0.208 nan 8.280 nan 0.000 0.500 121 E N 1.331 121.631 120.200 0.167 0.000 2.437 121 E HA -0.024 4.326 4.350 -0.000 0.000 0.263 121 E C -0.778 175.880 176.600 0.096 0.000 1.030 121 E CA 0.011 56.468 56.400 0.095 0.000 0.934 121 E CB 0.439 30.181 29.700 0.070 0.000 0.943 121 E HN 0.530 nan 8.360 nan 0.000 0.444 122 E N 3.275 123.508 120.200 0.055 0.000 2.283 122 E HA 0.143 4.493 4.350 -0.000 0.000 0.278 122 E C -1.968 174.642 176.600 0.017 0.000 1.027 122 E CA -1.832 54.591 56.400 0.038 0.000 0.843 122 E CB 0.894 30.609 29.700 0.024 0.000 1.062 122 E HN 0.308 nan 8.360 nan 0.000 0.401 123 P HA 0.027 nan 4.420 nan 0.000 0.286 123 P C 0.650 177.940 177.300 -0.017 0.000 1.293 123 P CA -0.166 62.925 63.100 -0.014 0.000 0.770 123 P CB 0.843 32.535 31.700 -0.013 0.000 1.206 124 L N -1.416 119.787 121.223 -0.032 0.000 2.141 124 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 124 L C 1.773 178.645 176.870 0.002 0.000 1.094 124 L CA 1.399 56.224 54.840 -0.025 0.000 0.763 124 L CB -1.313 40.713 42.059 -0.055 0.000 0.908 124 L HN 0.710 nan 8.230 nan 0.000 0.437 125 G N 0.656 109.462 108.800 0.010 0.000 2.249 125 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 125 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 125 G C 0.486 175.399 174.900 0.022 0.000 1.036 125 G CA 0.677 45.782 45.100 0.007 0.000 0.824 125 G HN 0.598 nan 8.290 nan 0.000 0.504 126 D N -0.721 119.714 120.400 0.057 0.000 2.327 126 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 126 D C 1.453 177.799 176.300 0.078 0.000 0.989 126 D CA -0.070 53.975 54.000 0.076 0.000 0.873 126 D CB -0.129 40.750 40.800 0.131 0.000 0.955 126 D HN 0.495 nan 8.370 nan 0.000 0.515 127 L N 1.647 122.920 121.223 0.084 0.000 2.410 127 L HA 0.104 4.444 4.340 -0.000 0.000 0.273 127 L C 0.887 177.782 176.870 0.042 0.000 1.152 127 L CA -0.186 54.700 54.840 0.075 0.000 0.855 127 L CB 0.636 42.749 42.059 0.090 0.000 1.129 127 L HN -0.076 nan 8.230 nan 0.000 0.463 128 Q N 1.383 121.215 119.800 0.053 0.000 2.199 128 Q HA 0.260 4.600 4.340 -0.000 0.000 0.205 128 Q C 1.177 177.226 176.000 0.082 0.000 1.001 128 Q CA -0.483 55.346 55.803 0.044 0.000 1.019 128 Q CB 0.508 29.274 28.738 0.047 0.000 1.132 128 Q HN 0.571 nan 8.270 nan 0.000 0.530 129 T N -0.223 114.391 114.554 0.099 0.000 2.720 129 T HA -0.034 4.316 4.350 -0.000 0.000 0.268 129 T C 0.646 175.517 174.700 0.284 0.000 1.037 129 T CA 1.000 63.211 62.100 0.185 0.000 1.144 129 T CB 0.097 69.079 68.868 0.189 0.000 0.864 129 T HN 0.236 nan 8.240 nan 0.000 0.444 130 V N 1.905 121.953 119.914 0.223 0.000 2.407 130 V HA 0.436 4.556 4.120 -0.000 0.000 0.291 130 V C -0.532 175.646 176.094 0.139 0.000 1.018 130 V CA -0.704 61.727 62.300 0.218 0.000 0.842 130 V CB 1.792 33.701 31.823 0.144 0.000 0.996 130 V HN 0.166 nan 8.190 nan 0.000 0.426 131 T N 4.046 118.687 114.554 0.145 0.000 2.881 131 T HA 0.424 4.774 4.350 -0.000 0.000 0.291 131 T C -0.472 174.280 174.700 0.086 0.000 0.990 131 T CA -0.621 61.534 62.100 0.092 0.000 0.976 131 T CB 0.928 69.843 68.868 0.077 0.000 0.970 131 T HN 0.654 nan 8.240 nan 0.000 0.438 132 N N 2.711 121.439 118.700 0.047 0.000 2.425 132 N HA 0.594 5.333 4.740 -0.000 0.000 0.268 132 N C -0.883 174.594 175.510 -0.055 0.000 0.991 132 N CA -0.583 52.485 53.050 0.029 0.000 0.931 132 N CB 1.155 39.661 38.487 0.033 0.000 1.130 132 N HN 0.427 nan 8.380 nan 0.000 0.493 133 L N 1.462 122.627 121.223 -0.097 0.000 2.330 133 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 133 L C 0.000 176.628 176.870 -0.403 0.000 1.013 133 L CA -0.826 53.819 54.840 -0.325 0.000 0.816 133 L CB 1.636 43.479 42.059 -0.359 0.000 1.287 133 L HN 0.418 nan 8.230 nan 0.000 0.435 134 K N 1.864 121.878 120.400 -0.643 0.000 2.507 134 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 134 K C -1.869 174.367 176.600 -0.607 0.000 0.943 134 K CA -0.431 55.592 56.287 -0.441 0.000 0.794 134 K CB 1.257 33.639 32.500 -0.196 0.000 1.188 134 K HN 0.328 nan 8.250 nan 0.000 0.428 135 F N 3.695 123.644 119.950 -0.002 0.000 2.430 135 F HA 0.383 4.910 4.527 -0.000 0.000 0.362 135 F C 1.041 176.843 175.800 0.003 0.000 1.103 135 F CA 0.065 58.065 58.000 0.000 0.000 1.045 135 F CB 1.500 40.498 39.000 -0.003 0.000 1.276 135 F HN 0.922 nan 8.300 nan 0.000 0.444 136 G N 3.046 111.919 108.800 0.122 0.000 2.596 136 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.304 136 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.304 136 G C 0.963 175.894 174.900 0.053 0.000 1.189 136 G CA 0.604 45.750 45.100 0.077 0.000 0.986 136 G HN 0.642 nan 8.290 nan 0.000 0.548 137 N N 0.383 119.118 118.700 0.058 0.000 2.280 137 N HA 0.161 4.900 4.740 -0.000 0.000 0.192 137 N C 0.962 176.505 175.510 0.056 0.000 1.109 137 N CA 0.212 53.285 53.050 0.039 0.000 0.855 137 N CB -0.056 38.447 38.487 0.027 0.000 0.974 137 N HN 0.499 nan 8.380 nan 0.000 0.482 138 M N 2.125 121.790 119.600 0.109 0.000 2.105 138 M HA 0.207 4.687 4.480 -0.000 0.000 0.350 138 M C -0.997 175.391 176.300 0.147 0.000 1.308 138 M CA -0.059 55.333 55.300 0.155 0.000 1.108 138 M CB 0.620 33.336 32.600 0.194 0.000 1.622 138 M HN -0.215 nan 8.290 nan 0.000 0.468 139 K N 4.057 124.512 120.400 0.092 0.000 2.156 139 K HA 0.687 5.007 4.320 -0.000 0.000 0.271 139 K C -1.341 175.312 176.600 0.089 0.000 0.995 139 K CA -0.801 55.518 56.287 0.052 0.000 0.890 139 K CB 1.602 34.104 32.500 0.003 0.000 1.073 139 K HN 0.534 nan 8.250 nan 0.000 0.454 140 V N 2.326 122.303 119.914 0.104 0.000 2.623 140 V HA 0.219 4.339 4.120 -0.000 0.000 0.304 140 V C -0.715 175.465 176.094 0.143 0.000 1.054 140 V CA -0.838 61.549 62.300 0.145 0.000 0.882 140 V CB 1.729 33.709 31.823 0.261 0.000 1.002 140 V HN 0.792 nan 8.190 nan 0.000 0.424 141 E N 2.882 123.204 120.200 0.204 0.000 2.158 141 E HA 0.609 4.959 4.350 -0.000 0.000 0.271 141 E C -0.444 176.326 176.600 0.283 0.000 0.911 141 E CA -0.451 56.102 56.400 0.256 0.000 0.767 141 E CB 1.800 31.723 29.700 0.372 0.000 1.120 141 E HN 0.826 nan 8.360 nan 0.000 0.405 142 T N 1.463 116.164 114.554 0.246 0.000 2.867 142 T HA 0.560 4.909 4.350 -0.000 0.000 0.282 142 T C -0.691 174.233 174.700 0.373 0.000 1.000 142 T CA -0.720 61.541 62.100 0.268 0.000 1.042 142 T CB 0.802 69.783 68.868 0.188 0.000 0.973 142 T HN 0.342 nan 8.240 nan 0.000 0.465 143 F N 3.480 123.541 119.950 0.185 0.000 2.573 143 F HA 0.513 5.040 4.527 -0.000 0.000 0.316 143 F C -1.880 174.018 175.800 0.162 0.000 1.148 143 F CA -2.228 55.873 58.000 0.167 0.000 0.940 143 F CB 1.613 40.731 39.000 0.196 0.000 1.214 143 F HN 0.782 nan 8.300 nan 0.000 0.448 144 Y N 9.496 129.524 120.300 -0.453 0.000 2.454 144 Y HA 0.476 5.026 4.550 -0.000 0.000 0.345 144 Y C -1.994 173.265 175.900 -1.068 0.000 0.970 144 Y CA -2.741 55.022 58.100 -0.562 0.000 1.204 144 Y CB 1.136 39.435 38.460 -0.268 0.000 1.122 144 Y HN 0.442 nan 8.280 nan 0.000 0.514 145 P HA 0.267 nan 4.420 nan 0.000 0.255 145 P C 0.183 176.908 177.300 -0.958 0.000 1.248 145 P CA 1.061 63.401 63.100 -1.268 0.000 0.807 145 P CB 0.541 31.829 31.700 -0.688 0.000 1.150 146 G N 0.368 108.219 108.800 -1.582 0.000 2.462 146 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.685 146 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.685 146 G C -1.296 173.209 174.900 -0.658 0.000 1.295 146 G CA -0.995 43.511 45.100 -0.991 0.000 0.941 146 G HN 0.115 nan 8.290 nan 0.000 0.554 147 K N 0.000 120.196 120.400 -0.341 0.000 2.202 147 K HA 0.625 4.945 4.320 -0.000 0.000 0.264 147 K C 1.009 177.463 176.600 -0.243 0.000 1.010 147 K CA 0.201 56.310 56.287 -0.296 0.000 0.940 147 K CB 1.488 33.667 32.500 -0.535 0.000 0.983 147 K HN 1.169 nan 8.250 nan 0.000 0.475 148 G N 0.081 108.683 108.800 -0.331 0.000 3.504 148 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.157 148 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.157 148 G C 0.644 174.959 174.900 -0.974 0.000 1.245 148 G CA -0.066 44.653 45.100 -0.636 0.000 1.410 148 G HN 0.729 nan 8.290 nan 0.000 0.731 149 H N 1.401 119.394 119.070 -1.795 0.000 2.319 149 H HA 0.067 4.623 4.556 -0.000 0.000 0.297 149 H C 1.350 176.327 175.328 -0.585 0.000 1.097 149 H CA 2.803 58.068 56.048 -1.305 0.000 1.285 149 H CB -0.138 29.004 29.762 -1.034 0.000 1.368 149 H HN 0.608 nan 8.280 nan 0.000 0.495 150 T N -3.729 110.439 114.554 -0.644 0.000 2.804 150 T HA 0.179 4.529 4.350 -0.000 0.000 0.290 150 T C 0.941 175.534 174.700 -0.179 0.000 1.099 150 T CA -0.399 61.456 62.100 -0.408 0.000 1.011 150 T CB 1.489 70.023 68.868 -0.557 0.000 1.291 150 T HN 0.288 nan 8.240 nan 0.000 0.523 151 E N 0.306 120.468 120.200 -0.064 0.000 2.204 151 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 151 E C 0.916 177.455 176.600 -0.103 0.000 0.990 151 E CA 1.738 58.016 56.400 -0.203 0.000 0.821 151 E CB 0.006 29.628 29.700 -0.130 0.000 0.750 151 E HN 0.724 nan 8.360 nan 0.000 0.477 152 D N -0.356 119.988 120.400 -0.093 0.000 2.433 152 D HA -0.084 4.555 4.640 -0.000 0.000 0.211 152 D C -0.014 176.311 176.300 0.042 0.000 1.114 152 D CA -0.333 53.621 54.000 -0.076 0.000 0.837 152 D CB -0.861 39.869 40.800 -0.118 0.000 0.984 152 D HN 0.214 nan 8.370 nan 0.000 0.505 153 N N 1.866 120.560 118.700 -0.010 0.000 2.357 153 N HA 0.054 4.794 4.740 -0.000 0.000 0.257 153 N C 0.489 176.028 175.510 0.049 0.000 1.250 153 N CA -0.030 52.991 53.050 -0.048 0.000 0.862 153 N CB 0.857 39.190 38.487 -0.255 0.000 1.066 153 N HN 0.298 nan 8.380 nan 0.000 0.468 154 I N -1.738 118.869 120.570 0.061 0.000 2.910 154 I HA 0.666 4.836 4.170 -0.000 0.000 0.310 154 I C -0.051 176.104 176.117 0.064 0.000 1.043 154 I CA -1.374 59.968 61.300 0.071 0.000 1.053 154 I CB 1.837 39.911 38.000 0.123 0.000 1.242 154 I HN 0.401 nan 8.210 nan 0.000 0.452 155 V N 1.742 121.718 119.914 0.102 0.000 2.994 155 V HA 0.807 4.927 4.120 -0.000 0.000 0.318 155 V C -0.415 175.816 176.094 0.228 0.000 1.085 155 V CA -0.679 61.722 62.300 0.169 0.000 0.998 155 V CB 1.656 33.611 31.823 0.221 0.000 1.063 155 V HN 0.657 nan 8.190 nan 0.000 0.447 156 V N 1.941 121.978 119.914 0.204 0.000 2.656 156 V HA 0.501 4.621 4.120 -0.000 0.000 0.307 156 V C -0.969 175.261 176.094 0.225 0.000 1.051 156 V CA -0.362 62.063 62.300 0.209 0.000 0.893 156 V CB 1.897 33.807 31.823 0.146 0.000 0.999 156 V HN 1.084 nan 8.190 nan 0.000 0.426 157 W N 6.076 127.345 121.300 -0.052 0.000 2.656 157 W HA 0.649 5.309 4.660 -0.000 0.000 0.327 157 W C -1.900 174.586 176.519 -0.055 0.000 1.041 157 W CA -0.991 56.235 57.345 -0.199 0.000 1.229 157 W CB 1.872 31.064 29.460 -0.446 0.000 1.397 157 W HN 0.455 nan 8.180 nan 0.000 0.479 158 L N 8.869 129.777 121.223 -0.525 0.000 2.297 158 L HA 0.243 4.583 4.340 -0.000 0.000 0.277 158 L C -1.217 175.154 176.870 -0.831 0.000 1.040 158 L CA -1.671 52.927 54.840 -0.403 0.000 0.867 158 L CB 1.201 43.187 42.059 -0.121 0.000 1.244 158 L HN 0.248 nan 8.230 nan 0.000 0.433 159 P HA -0.146 nan 4.420 nan 0.000 0.223 159 P C 0.923 178.015 177.300 -0.347 0.000 1.151 159 P CA 1.036 63.800 63.100 -0.559 0.000 0.787 159 P CB 0.451 32.132 31.700 -0.032 0.000 0.788 160 Q N -1.684 117.906 119.800 -0.350 0.000 2.369 160 Q HA -0.072 4.268 4.340 -0.000 0.000 0.206 160 Q C 0.923 176.512 176.000 -0.685 0.000 0.963 160 Q CA 1.095 56.597 55.803 -0.502 0.000 0.894 160 Q CB -0.211 28.145 28.738 -0.636 0.000 0.965 160 Q HN 0.436 nan 8.270 nan 0.000 0.475 161 Y N -1.250 118.872 120.300 -0.297 0.000 2.471 161 Y HA 0.246 4.796 4.550 -0.000 0.000 0.249 161 Y C -0.076 175.620 175.900 -0.341 0.000 1.116 161 Y CA -0.640 57.303 58.100 -0.262 0.000 1.240 161 Y CB 0.395 38.713 38.460 -0.237 0.000 1.251 161 Y HN -0.001 nan 8.280 nan 0.000 0.527 162 N N 1.370 119.784 118.700 -0.477 0.000 2.727 162 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 162 N C -0.892 174.282 175.510 -0.560 0.000 1.048 162 N CA 0.249 52.846 53.050 -0.756 0.000 0.714 162 N CB -1.095 37.350 38.487 -0.070 0.000 0.959 162 N HN 0.282 nan 8.380 nan 0.000 0.544 163 I N 1.262 121.470 120.570 -0.603 0.000 2.336 163 I HA 0.267 4.437 4.170 -0.000 0.000 0.292 163 I C -0.003 176.019 176.117 -0.159 0.000 0.991 163 I CA -0.683 60.465 61.300 -0.252 0.000 1.227 163 I CB 1.341 39.230 38.000 -0.185 0.000 1.366 163 I HN 0.029 nan 8.210 nan 0.000 0.466 164 L N 8.289 129.583 121.223 0.119 0.000 2.296 164 L HA 0.465 4.805 4.340 -0.000 0.000 0.286 164 L C -0.595 176.343 176.870 0.113 0.000 1.023 164 L CA -0.340 54.636 54.840 0.227 0.000 0.812 164 L CB 1.548 43.771 42.059 0.273 0.000 1.223 164 L HN 0.284 nan 8.230 nan 0.000 0.421 165 V N 6.199 126.175 119.914 0.104 0.000 2.353 165 V HA 0.324 4.444 4.120 -0.000 0.000 0.264 165 V C 1.215 177.369 176.094 0.099 0.000 1.049 165 V CA 0.290 62.635 62.300 0.075 0.000 0.896 165 V CB 0.620 32.478 31.823 0.058 0.000 1.025 165 V HN 0.982 nan 8.190 nan 0.000 0.475 166 G N 3.170 112.023 108.800 0.089 0.000 2.494 166 G HA2 0.342 4.302 3.960 -0.000 0.000 0.216 166 G HA3 0.342 4.302 3.960 -0.000 0.000 0.216 166 G C 1.022 175.968 174.900 0.076 0.000 1.140 166 G CA 0.719 45.877 45.100 0.096 0.000 0.801 166 G HN 1.222 nan 8.290 nan 0.000 0.536 167 G N 0.258 109.103 108.800 0.075 0.000 2.581 167 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.291 167 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.291 167 G C 1.274 176.195 174.900 0.035 0.000 1.277 167 G CA 0.671 45.825 45.100 0.089 0.000 0.959 167 G HN 0.647 nan 8.290 nan 0.000 0.554 168 S N -0.216 115.448 115.700 -0.060 0.000 2.555 168 S HA 0.025 4.495 4.470 -0.000 0.000 0.230 168 S C 2.198 176.693 174.600 -0.176 0.000 0.978 168 S CA 1.187 59.221 58.200 -0.276 0.000 0.934 168 S CB -0.044 62.631 63.200 -0.874 0.000 0.766 168 S HN 0.659 nan 8.310 nan 0.000 0.533 169 L N 1.396 122.579 121.223 -0.067 0.000 2.362 169 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 169 L C 0.049 177.178 176.870 0.432 0.000 1.134 169 L CA 1.034 55.949 54.840 0.125 0.000 0.807 169 L CB 0.116 42.184 42.059 0.014 0.000 0.927 169 L HN 0.055 nan 8.230 nan 0.000 0.447 170 V N 0.993 121.041 119.914 0.224 0.000 2.483 170 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 170 V C -0.303 175.844 176.094 0.088 0.000 1.027 170 V CA -1.106 61.291 62.300 0.161 0.000 0.855 170 V CB 1.559 33.452 31.823 0.116 0.000 0.995 170 V HN -0.060 nan 8.190 nan 0.000 0.424 171 K N 2.357 122.790 120.400 0.055 0.000 2.118 171 K HA 0.537 4.857 4.320 -0.000 0.000 0.264 171 K C 0.522 177.146 176.600 0.040 0.000 1.000 171 K CA -0.253 56.030 56.287 -0.007 0.000 0.929 171 K CB 1.706 34.185 32.500 -0.035 0.000 1.021 171 K HN 0.803 nan 8.250 nan 0.000 0.463 172 S N -0.550 115.118 115.700 -0.053 0.000 2.634 172 S HA 0.025 4.495 4.470 -0.000 0.000 0.261 172 S C 1.344 175.966 174.600 0.036 0.000 1.271 172 S CA -0.173 58.014 58.200 -0.022 0.000 0.985 172 S CB 0.981 64.121 63.200 -0.100 0.000 0.968 172 S HN 0.592 nan 8.310 nan 0.000 0.568 173 T N 0.545 115.057 114.554 -0.070 0.000 2.833 173 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 173 T C 1.607 176.143 174.700 -0.273 0.000 1.054 173 T CA 1.830 63.774 62.100 -0.259 0.000 1.135 173 T CB -0.814 67.951 68.868 -0.171 0.000 0.869 173 T HN 0.627 nan 8.240 nan 0.000 0.466 174 S N 0.642 116.294 115.700 -0.080 0.000 2.524 174 S HA 0.489 4.959 4.470 -0.000 0.000 0.216 174 S C 0.850 175.491 174.600 0.069 0.000 0.987 174 S CA 0.056 58.247 58.200 -0.015 0.000 0.909 174 S CB 0.096 63.306 63.200 0.018 0.000 0.781 174 S HN 0.657 nan 8.310 nan 0.000 0.521 175 A N 1.998 124.894 122.820 0.126 0.000 2.492 175 A HA 0.306 4.626 4.320 -0.000 0.000 0.254 175 A C 0.890 178.599 177.584 0.209 0.000 1.091 175 A CA -0.017 52.118 52.037 0.164 0.000 0.768 175 A CB 0.271 19.331 19.000 0.100 0.000 1.028 175 A HN 0.079 nan 8.150 nan 0.000 0.498 176 K N 1.203 121.679 120.400 0.126 0.000 2.374 176 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 176 K C -0.438 176.181 176.600 0.032 0.000 1.040 176 K CA 0.184 56.519 56.287 0.080 0.000 1.085 176 K CB 0.608 33.149 32.500 0.069 0.000 0.873 176 K HN 0.749 nan 8.250 nan 0.000 0.539 177 D N 0.414 120.847 120.400 0.054 0.000 2.646 177 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 177 D C 0.682 177.020 176.300 0.063 0.000 1.099 177 D CA -0.406 53.629 54.000 0.057 0.000 0.849 177 D CB 1.929 42.787 40.800 0.097 0.000 1.448 177 D HN -0.163 nan 8.370 nan 0.000 0.489 178 L N 2.541 123.789 121.223 0.042 0.000 2.492 178 L HA 0.214 4.553 4.340 -0.000 0.000 0.223 178 L C 1.635 178.667 176.870 0.270 0.000 1.132 178 L CA 0.685 55.570 54.840 0.076 0.000 0.850 178 L CB -0.563 41.480 42.059 -0.027 0.000 0.966 178 L HN 0.745 nan 8.230 nan 0.000 0.454 179 G N 0.536 109.472 108.800 0.226 0.000 2.499 179 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.232 179 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.232 179 G C -0.158 174.892 174.900 0.250 0.000 1.251 179 G CA -0.150 45.105 45.100 0.257 0.000 0.917 179 G HN 0.264 nan 8.290 nan 0.000 0.580 180 N N 1.014 119.884 118.700 0.283 0.000 2.416 180 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 180 N C 1.343 176.968 175.510 0.193 0.000 1.195 180 N CA 0.687 53.857 53.050 0.200 0.000 0.943 180 N CB 1.028 39.605 38.487 0.150 0.000 1.115 180 N HN 1.478 nan 8.380 nan 0.000 0.481 181 V N 1.586 121.583 119.914 0.137 0.000 3.483 181 V HA 0.386 4.505 4.120 -0.000 0.000 0.301 181 V C 1.688 177.795 176.094 0.021 0.000 1.389 181 V CA 0.461 62.829 62.300 0.114 0.000 1.101 181 V CB -0.418 31.493 31.823 0.147 0.000 0.971 181 V HN 0.504 nan 8.190 nan 0.000 0.434 182 A N 0.703 123.532 122.820 0.016 0.000 1.972 182 A HA -0.126 4.193 4.320 -0.000 0.000 0.219 182 A C 1.673 179.228 177.584 -0.048 0.000 1.169 182 A CA 2.077 54.108 52.037 -0.011 0.000 0.635 182 A CB -0.367 18.637 19.000 0.007 0.000 0.810 182 A HN 0.557 nan 8.150 nan 0.000 0.446 183 D N -0.881 119.497 120.400 -0.036 0.000 2.395 183 D HA 0.415 5.055 4.640 -0.000 0.000 0.213 183 D C 0.441 176.636 176.300 -0.176 0.000 1.110 183 D CA 0.563 54.527 54.000 -0.061 0.000 0.835 183 D CB 0.319 41.181 40.800 0.103 0.000 0.965 183 D HN 0.411 nan 8.370 nan 0.000 0.505 184 A N 0.138 122.845 122.820 -0.189 0.000 2.286 184 A HA 0.476 4.796 4.320 -0.000 0.000 0.286 184 A C -0.923 176.511 177.584 -0.250 0.000 1.097 184 A CA -0.324 51.625 52.037 -0.147 0.000 0.821 184 A CB 0.467 19.492 19.000 0.042 0.000 1.076 184 A HN 0.063 nan 8.150 nan 0.000 0.490 185 Y N 1.891 122.174 120.300 -0.027 0.000 2.919 185 Y HA 0.297 4.847 4.550 -0.000 0.000 0.341 185 Y C 1.154 177.144 175.900 0.149 0.000 1.045 185 Y CA -0.412 57.706 58.100 0.030 0.000 1.218 185 Y CB 0.898 39.345 38.460 -0.021 0.000 1.137 185 Y HN 0.335 nan 8.280 nan 0.000 0.577 186 V N 1.078 121.134 119.914 0.237 0.000 2.343 186 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 186 V C 2.115 178.344 176.094 0.224 0.000 1.051 186 V CA 2.409 64.887 62.300 0.297 0.000 1.036 186 V CB -0.283 31.635 31.823 0.157 0.000 0.654 186 V HN 0.692 nan 8.190 nan 0.000 0.451 187 N N 0.352 119.145 118.700 0.155 0.000 2.142 187 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 187 N C 1.808 177.400 175.510 0.137 0.000 1.023 187 N CA 1.631 54.748 53.050 0.113 0.000 0.852 187 N CB -0.126 38.410 38.487 0.082 0.000 0.998 187 N HN 0.568 nan 8.380 nan 0.000 0.424 188 E N -1.164 119.142 120.200 0.177 0.000 2.274 188 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 188 E C 1.226 177.932 176.600 0.177 0.000 0.996 188 E CA 0.195 56.677 56.400 0.136 0.000 0.840 188 E CB -0.221 29.540 29.700 0.101 0.000 0.772 188 E HN 0.520 nan 8.360 nan 0.000 0.491 189 W N 2.056 123.367 121.300 0.017 0.000 2.338 189 W HA -0.170 4.490 4.660 -0.000 0.000 0.304 189 W C 2.071 178.576 176.519 -0.023 0.000 1.212 189 W CA 1.460 58.803 57.345 -0.004 0.000 1.264 189 W CB -0.494 28.977 29.460 0.017 0.000 1.142 189 W HN -0.047 nan 8.180 nan 0.000 0.512 190 S N -0.186 115.637 115.700 0.206 0.000 2.368 190 S HA -0.184 4.285 4.470 -0.000 0.000 0.225 190 S C 1.774 176.419 174.600 0.075 0.000 1.030 190 S CA 2.164 60.411 58.200 0.079 0.000 0.999 190 S CB -0.687 62.521 63.200 0.013 0.000 0.844 190 S HN 0.252 nan 8.310 nan 0.000 0.459 191 T N 2.048 116.641 114.554 0.064 0.000 2.720 191 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 191 T C 2.147 176.855 174.700 0.013 0.000 1.037 191 T CA 1.557 63.673 62.100 0.027 0.000 1.144 191 T CB -0.409 68.466 68.868 0.012 0.000 0.864 191 T HN 0.347 nan 8.240 nan 0.000 0.444 192 S N 1.059 116.767 115.700 0.013 0.000 2.368 192 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 192 S C 2.052 176.661 174.600 0.017 0.000 1.030 192 S CA 0.863 59.028 58.200 -0.059 0.000 0.999 192 S CB -0.399 62.719 63.200 -0.136 0.000 0.844 192 S HN 0.410 nan 8.310 nan 0.000 0.459 193 I N 1.616 122.255 120.570 0.115 0.000 2.226 193 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 193 I C 2.519 178.682 176.117 0.077 0.000 1.100 193 I CA 1.019 62.393 61.300 0.124 0.000 1.374 193 I CB -0.295 37.794 38.000 0.149 0.000 1.057 193 I HN 0.202 nan 8.210 nan 0.000 0.413 194 E N 0.833 121.063 120.200 0.050 0.000 2.118 194 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 194 E C 1.771 178.381 176.600 0.018 0.000 0.992 194 E CA 1.311 57.726 56.400 0.025 0.000 0.804 194 E CB -0.591 29.116 29.700 0.012 0.000 0.741 194 E HN 0.639 nan 8.360 nan 0.000 0.458 195 N N 0.159 118.877 118.700 0.030 0.000 2.120 195 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 195 N C 1.969 177.542 175.510 0.105 0.000 1.024 195 N CA 1.133 54.220 53.050 0.061 0.000 0.852 195 N CB 0.053 38.585 38.487 0.075 0.000 1.003 195 N HN -0.052 nan 8.380 nan 0.000 0.424 196 V N 1.581 121.593 119.914 0.164 0.000 2.343 196 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 196 V C 2.190 178.300 176.094 0.027 0.000 1.051 196 V CA 1.385 63.801 62.300 0.194 0.000 1.036 196 V CB -0.526 31.452 31.823 0.258 0.000 0.654 196 V HN 0.303 nan 8.190 nan 0.000 0.451 197 L N -0.573 120.668 121.223 0.029 0.000 2.083 197 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 197 L C 2.582 179.407 176.870 -0.075 0.000 1.083 197 L CA 1.693 56.533 54.840 -0.000 0.000 0.752 197 L CB -0.524 41.544 42.059 0.015 0.000 0.899 197 L HN 0.280 nan 8.230 nan 0.000 0.433 198 K N -0.467 119.873 120.400 -0.101 0.000 2.097 198 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 198 K C 2.246 178.688 176.600 -0.263 0.000 1.050 198 K CA 0.998 57.202 56.287 -0.138 0.000 0.938 198 K CB -0.077 32.360 32.500 -0.106 0.000 0.718 198 K HN 0.159 nan 8.250 nan 0.000 0.442 199 R N 0.130 120.369 120.500 -0.436 0.000 2.062 199 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 199 R C -0.067 175.687 176.300 -0.910 0.000 1.128 199 R CA 1.124 56.730 56.100 -0.824 0.000 0.960 199 R CB 0.169 29.623 30.300 -1.410 0.000 0.855 199 R HN 0.040 nan 8.270 nan 0.000 0.432 200 Y N 0.523 120.555 120.300 -0.446 0.000 2.491 200 Y HA 0.355 4.904 4.550 -0.000 0.000 0.334 200 Y C 0.617 176.349 175.900 -0.281 0.000 0.969 200 Y CA -0.953 56.802 58.100 -0.574 0.000 1.241 200 Y CB 1.389 39.226 38.460 -1.038 0.000 1.105 200 Y HN -0.132 nan 8.280 nan 0.000 0.503 201 R N 1.355 121.820 120.500 -0.057 0.000 2.161 201 R HA 0.065 4.404 4.340 -0.000 0.000 0.213 201 R C -0.553 175.778 176.300 0.052 0.000 1.055 201 R CA 0.317 56.410 56.100 -0.012 0.000 0.996 201 R CB -0.040 30.245 30.300 -0.025 0.000 0.901 201 R HN 0.637 nan 8.270 nan 0.000 0.456 202 N N 0.494 119.264 118.700 0.117 0.000 2.626 202 N HA 0.331 5.071 4.740 -0.000 0.000 0.249 202 N C -1.005 174.683 175.510 0.297 0.000 1.021 202 N CA -0.164 52.985 53.050 0.165 0.000 0.886 202 N CB 1.656 40.235 38.487 0.152 0.000 1.149 202 N HN -0.085 nan 8.380 nan 0.000 0.517 203 I N 1.351 122.073 120.570 0.253 0.000 2.437 203 I HA 0.290 4.460 4.170 -0.000 0.000 0.298 203 I C 0.569 176.815 176.117 0.215 0.000 0.984 203 I CA -0.617 60.895 61.300 0.352 0.000 1.214 203 I CB 1.464 39.617 38.000 0.254 0.000 1.365 203 I HN 0.493 nan 8.210 nan 0.000 0.469 204 N N 3.432 122.238 118.700 0.176 0.000 2.433 204 N HA 0.232 4.972 4.740 -0.000 0.000 0.213 204 N C 0.100 175.651 175.510 0.068 0.000 1.032 204 N CA 0.323 53.425 53.050 0.087 0.000 1.047 204 N CB -0.034 38.479 38.487 0.043 0.000 1.293 204 N HN 0.646 nan 8.380 nan 0.000 0.524 205 A N 0.767 123.614 122.820 0.045 0.000 2.325 205 A HA 0.626 4.946 4.320 -0.000 0.000 0.333 205 A C -0.596 177.022 177.584 0.056 0.000 1.155 205 A CA -0.530 51.525 52.037 0.029 0.000 0.814 205 A CB 1.253 20.246 19.000 -0.012 0.000 1.206 205 A HN 0.090 nan 8.150 nan 0.000 0.482 206 V N 2.250 122.196 119.914 0.054 0.000 2.588 206 V HA 0.696 4.816 4.120 -0.000 0.000 0.304 206 V C -0.986 175.131 176.094 0.038 0.000 1.042 206 V CA -0.495 61.844 62.300 0.066 0.000 0.877 206 V CB 1.588 33.468 31.823 0.096 0.000 0.996 206 V HN 0.709 nan 8.190 nan 0.000 0.425 207 V N 9.170 129.104 119.914 0.033 0.000 2.364 207 V HA 0.502 4.621 4.120 -0.000 0.000 0.272 207 V C -1.968 174.142 176.094 0.026 0.000 1.036 207 V CA -1.375 60.934 62.300 0.014 0.000 0.880 207 V CB 1.301 33.120 31.823 -0.007 0.000 0.991 207 V HN 0.904 nan 8.190 nan 0.000 0.460 208 P HA 0.229 nan 4.420 nan 0.000 0.278 208 P C 1.011 178.321 177.300 0.016 0.000 1.258 208 P CA -0.217 62.891 63.100 0.012 0.000 0.811 208 P CB 1.381 33.065 31.700 -0.027 0.000 1.063 209 G N 0.173 108.991 108.800 0.030 0.000 2.440 209 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.218 209 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.218 209 G C 0.689 175.671 174.900 0.136 0.000 1.154 209 G CA 0.931 46.081 45.100 0.085 0.000 0.767 209 G HN 0.857 nan 8.290 nan 0.000 0.552 210 H N -2.167 116.942 119.070 0.063 0.000 2.961 210 H HA 0.531 5.087 4.556 -0.000 0.000 0.371 210 H C 0.258 175.629 175.328 0.071 0.000 1.190 210 H CA -0.412 55.680 56.048 0.074 0.000 1.138 210 H CB 1.340 31.171 29.762 0.114 0.000 1.816 210 H HN 0.949 nan 8.280 nan 0.000 0.551 211 G N 1.058 109.945 108.800 0.146 0.000 2.566 211 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.599 211 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.599 211 G C -0.890 174.032 174.900 0.036 0.000 1.292 211 G CA -0.351 44.791 45.100 0.071 0.000 0.922 211 G HN 0.943 nan 8.290 nan 0.000 0.514 212 E N -0.907 119.306 120.200 0.021 0.000 2.373 212 E HA 0.425 4.774 4.350 -0.000 0.000 0.267 212 E C 0.861 177.462 176.600 0.000 0.000 1.032 212 E CA -0.541 55.866 56.400 0.012 0.000 0.889 212 E CB 0.916 30.620 29.700 0.007 0.000 0.984 212 E HN 0.539 nan 8.360 nan 0.000 0.425 213 V N 3.596 123.508 119.914 -0.003 0.000 2.673 213 V HA 0.198 4.318 4.120 -0.000 0.000 0.303 213 V C 0.947 177.038 176.094 -0.005 0.000 1.046 213 V CA 1.121 63.417 62.300 -0.006 0.000 1.126 213 V CB 0.850 32.662 31.823 -0.018 0.000 0.934 213 V HN 0.859 nan 8.190 nan 0.000 0.487 214 G N 3.537 112.339 108.800 0.004 0.000 3.291 214 G HA2 0.693 4.653 3.960 -0.000 0.000 0.173 214 G HA3 0.693 4.653 3.960 -0.000 0.000 0.173 214 G C -0.997 173.915 174.900 0.020 0.000 1.099 214 G CA 0.207 45.311 45.100 0.007 0.000 0.794 214 G HN 0.728 nan 8.290 nan 0.000 0.651 215 D N -1.692 118.726 120.400 0.030 0.000 2.904 215 D HA 0.228 4.867 4.640 -0.000 0.000 0.290 215 D C 1.053 177.389 176.300 0.061 0.000 1.180 215 D CA -0.683 53.345 54.000 0.047 0.000 1.065 215 D CB 0.957 41.779 40.800 0.037 0.000 1.386 215 D HN 0.385 nan 8.370 nan 0.000 0.599 216 K N -0.456 119.986 120.400 0.070 0.000 2.218 216 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 216 K C 1.877 178.515 176.600 0.063 0.000 1.046 216 K CA 1.712 58.043 56.287 0.074 0.000 0.933 216 K CB -0.896 31.647 32.500 0.072 0.000 0.728 216 K HN 0.504 nan 8.250 nan 0.000 0.454 217 G N 1.352 110.182 108.800 0.050 0.000 2.475 217 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 217 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 217 G C 1.388 176.331 174.900 0.072 0.000 1.125 217 G CA 0.852 45.980 45.100 0.047 0.000 0.755 217 G HN 0.252 nan 8.290 nan 0.000 0.565 218 L N -0.371 120.896 121.223 0.073 0.000 2.093 218 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 218 L C 2.900 179.836 176.870 0.110 0.000 1.085 218 L CA 0.499 55.402 54.840 0.106 0.000 0.755 218 L CB -0.377 41.730 42.059 0.080 0.000 0.904 218 L HN 0.215 nan 8.230 nan 0.000 0.435 219 L N -0.490 120.785 121.223 0.087 0.000 2.017 219 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 219 L C 2.530 179.427 176.870 0.046 0.000 1.073 219 L CA 1.208 56.092 54.840 0.074 0.000 0.745 219 L CB -0.492 41.616 42.059 0.082 0.000 0.894 219 L HN 0.255 nan 8.230 nan 0.000 0.432 220 L N -1.009 120.247 121.223 0.055 0.000 2.046 220 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 220 L C 2.728 179.626 176.870 0.045 0.000 1.077 220 L CA 1.440 56.304 54.840 0.040 0.000 0.747 220 L CB -0.973 41.113 42.059 0.046 0.000 0.896 220 L HN 0.341 nan 8.230 nan 0.000 0.432 221 H N 0.323 119.379 119.070 -0.025 0.000 2.353 221 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 221 H C 2.151 177.437 175.328 -0.069 0.000 1.090 221 H CA 2.167 58.192 56.048 -0.039 0.000 1.327 221 H CB -0.241 29.503 29.762 -0.030 0.000 1.383 221 H HN 0.120 nan 8.280 nan 0.000 0.508 222 T N 1.034 115.463 114.554 -0.209 0.000 2.746 222 T HA -0.099 4.250 4.350 -0.000 0.000 0.267 222 T C 2.314 176.817 174.700 -0.329 0.000 1.039 222 T CA 1.358 63.262 62.100 -0.326 0.000 1.142 222 T CB -0.338 68.432 68.868 -0.164 0.000 0.866 222 T HN 0.240 nan 8.240 nan 0.000 0.444 223 L N 0.902 122.010 121.223 -0.191 0.000 2.079 223 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 223 L C 2.583 179.353 176.870 -0.166 0.000 1.081 223 L CA 1.381 56.125 54.840 -0.161 0.000 0.752 223 L CB -0.541 41.474 42.059 -0.074 0.000 0.896 223 L HN 0.227 nan 8.230 nan 0.000 0.433 224 D N 0.303 120.614 120.400 -0.148 0.000 2.097 224 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 224 D C 2.290 178.486 176.300 -0.172 0.000 0.989 224 D CA 1.286 55.216 54.000 -0.117 0.000 0.827 224 D CB -0.047 40.723 40.800 -0.050 0.000 0.966 224 D HN 0.187 nan 8.370 nan 0.000 0.456 225 L N -0.198 120.852 121.223 -0.288 0.000 2.079 225 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 225 L C 2.503 179.217 176.870 -0.260 0.000 1.081 225 L CA 0.642 55.308 54.840 -0.290 0.000 0.752 225 L CB -0.333 41.485 42.059 -0.401 0.000 0.896 225 L HN 0.162 nan 8.230 nan 0.000 0.433 226 L N -0.954 120.085 121.223 -0.308 0.000 2.313 226 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 226 L C 1.554 178.330 176.870 -0.157 0.000 1.119 226 L CA 0.400 55.070 54.840 -0.284 0.000 0.809 226 L CB -0.279 41.562 42.059 -0.363 0.000 0.933 226 L HN 0.150 nan 8.230 nan 0.000 0.449 227 K N 0.000 120.323 120.400 -0.128 0.000 2.780 227 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 227 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 227 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543