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 2wzt_1_B DATA FIRST_RESID 11 DATA SEQUENCE IPTVTLNDDN TLPVVGIGVG ELSDSEAERS VSAALEAGYR LIDTAAAYGN DATA SEQUENCE EAAVGRAIAA SGIPRDEIYV TTKLATPDQG FTSSQAAARA SLERLGLDYV DATA SEQUENCE DLYLIHWPGG DTSKYVDSWG GLMKVKEDGI ARSIGVCNFG AEDLETIVSL DATA SEQUENCE TYFTPAVNQI ELHPLLNQAA LREVNAGYNI VTEAYGPLGV GRLLDHPAVT DATA SEQUENCE AIAEAHGRTA AQVLLRWSIQ LGNVVISRSA NPERIASNLD VFGFELTADE DATA SEQUENCE METLNGLD 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 175.843 176.117 -0.457 0.000 1.063 11 I CA 0.000 60.976 61.300 -0.539 0.000 1.566 11 I CB 0.000 37.657 38.000 -0.572 0.000 1.214 12 P HA 0.371 nan 4.420 nan 0.000 0.269 12 P C -0.567 176.609 177.300 -0.205 0.000 1.209 12 P CA -0.031 62.879 63.100 -0.317 0.000 0.776 12 P CB 0.643 32.182 31.700 -0.267 0.000 0.876 13 T N -1.544 112.921 114.554 -0.148 0.000 2.949 13 T HA 0.613 4.963 4.350 -0.001 0.000 0.287 13 T C -0.458 174.186 174.700 -0.094 0.000 1.034 13 T CA -0.870 61.150 62.100 -0.134 0.000 1.018 13 T CB 1.419 70.197 68.868 -0.151 0.000 1.135 13 T HN 0.245 nan 8.240 nan 0.000 0.532 14 V N 0.536 120.396 119.914 -0.090 0.000 2.715 14 V HA 0.648 4.767 4.120 -0.001 0.000 0.310 14 V C -0.454 175.602 176.094 -0.064 0.000 1.054 14 V CA -0.440 61.821 62.300 -0.064 0.000 0.928 14 V CB 2.095 33.888 31.823 -0.050 0.000 1.007 14 V HN 1.176 nan 8.190 nan 0.000 0.437 15 T N 7.738 122.264 114.554 -0.046 0.000 2.744 15 T HA 0.513 4.862 4.350 -0.001 0.000 0.291 15 T C -0.040 174.646 174.700 -0.023 0.000 0.957 15 T CA -0.119 61.960 62.100 -0.034 0.000 1.002 15 T CB 0.605 69.457 68.868 -0.027 0.000 0.919 15 T HN 0.531 nan 8.240 nan 0.000 0.468 16 L N 3.248 124.463 121.223 -0.013 0.000 2.466 16 L HA 0.256 4.596 4.340 -0.001 0.000 0.257 16 L C 1.908 178.778 176.870 0.001 0.000 1.189 16 L CA -0.890 53.950 54.840 0.000 0.000 0.813 16 L CB 0.332 42.404 42.059 0.020 0.000 1.118 16 L HN 0.647 nan 8.230 nan 0.000 0.471 17 N N 0.313 119.011 118.700 -0.003 0.000 2.520 17 N HA -0.185 4.554 4.740 -0.001 0.000 0.185 17 N C 0.586 176.084 175.510 -0.020 0.000 1.068 17 N CA 1.000 54.039 53.050 -0.019 0.000 0.911 17 N CB -0.546 37.919 38.487 -0.036 0.000 0.961 17 N HN 0.686 nan 8.380 nan 0.000 0.446 18 D N -1.294 119.112 120.400 0.010 0.000 2.368 18 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 18 D C -0.319 176.001 176.300 0.034 0.000 1.112 18 D CA -0.290 53.730 54.000 0.034 0.000 0.834 18 D CB -0.078 40.778 40.800 0.093 0.000 0.953 18 D HN 0.008 nan 8.370 nan 0.000 0.505 19 D N -0.977 119.435 120.400 0.019 0.000 2.911 19 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 19 D C -0.476 175.837 176.300 0.021 0.000 1.041 19 D CA 0.653 54.662 54.000 0.015 0.000 1.013 19 D CB -1.928 38.880 40.800 0.014 0.000 1.093 19 D HN 0.473 nan 8.370 nan 0.000 0.431 20 N N 0.380 119.100 118.700 0.034 0.000 2.467 20 N HA 0.388 5.127 4.740 -0.001 0.000 0.262 20 N C 0.303 175.822 175.510 0.015 0.000 1.234 20 N CA 0.616 53.694 53.050 0.046 0.000 0.952 20 N CB 0.827 39.362 38.487 0.079 0.000 1.158 20 N HN 0.160 nan 8.380 nan 0.000 0.463 21 T N -1.234 113.317 114.554 -0.005 0.000 2.887 21 T HA 0.635 4.985 4.350 -0.001 0.000 0.288 21 T C -0.641 173.912 174.700 -0.245 0.000 1.021 21 T CA -0.891 61.152 62.100 -0.095 0.000 1.000 21 T CB 0.816 69.623 68.868 -0.102 0.000 1.034 21 T HN 0.171 nan 8.240 nan 0.000 0.467 22 L N 1.895 122.960 121.223 -0.264 0.000 2.370 22 L HA 0.551 4.891 4.340 -0.001 0.000 0.266 22 L C -2.602 174.077 176.870 -0.318 0.000 1.002 22 L CA -2.906 51.708 54.840 -0.377 0.000 0.818 22 L CB 2.699 44.664 42.059 -0.156 0.000 1.325 22 L HN 0.436 nan 8.230 nan 0.000 0.418 23 P HA -0.050 nan 4.420 nan 0.000 0.267 23 P C 0.717 177.985 177.300 -0.052 0.000 1.200 23 P CA -0.236 62.766 63.100 -0.163 0.000 0.772 23 P CB 0.645 32.299 31.700 -0.077 0.000 0.855 24 V N 1.207 121.120 119.914 -0.003 0.000 3.461 24 V HA 0.044 4.163 4.120 -0.001 0.000 0.267 24 V C 0.589 176.762 176.094 0.131 0.000 1.186 24 V CA 0.787 63.125 62.300 0.062 0.000 1.154 24 V CB -0.844 31.035 31.823 0.094 0.000 0.802 24 V HN 0.336 nan 8.190 nan 0.000 0.474 25 V N -2.220 117.801 119.914 0.178 0.000 2.823 25 V HA 1.069 5.188 4.120 -0.001 0.000 0.312 25 V C -0.037 176.230 176.094 0.289 0.000 1.072 25 V CA 0.164 62.605 62.300 0.235 0.000 0.937 25 V CB 1.108 33.100 31.823 0.283 0.000 1.013 25 V HN 0.528 nan 8.190 nan 0.000 0.430 26 G N 2.489 111.481 108.800 0.321 0.000 2.687 26 G HA2 0.767 4.726 3.960 -0.001 0.000 0.291 26 G HA3 0.767 4.726 3.960 -0.001 0.000 0.291 26 G C -1.473 173.486 174.900 0.099 0.000 1.420 26 G CA -0.484 44.797 45.100 0.302 0.000 0.796 26 G HN 1.407 nan 8.290 nan 0.000 0.485 27 I N -1.249 119.264 120.570 -0.096 0.000 2.493 27 I HA 0.822 4.992 4.170 -0.001 0.000 0.298 27 I C 0.496 176.577 176.117 -0.060 0.000 0.998 27 I CA -1.089 60.082 61.300 -0.215 0.000 1.137 27 I CB 1.958 39.717 38.000 -0.402 0.000 1.310 27 I HN 0.650 nan 8.210 nan 0.000 0.445 28 G N 2.744 111.523 108.800 -0.036 0.000 2.417 28 G HA2 0.570 4.529 3.960 -0.001 0.000 0.334 28 G HA3 0.570 4.529 3.960 -0.001 0.000 0.334 28 G C -0.008 174.877 174.900 -0.024 0.000 1.150 28 G CA -0.493 44.617 45.100 0.016 0.000 0.923 28 G HN 1.171 nan 8.290 nan 0.000 0.485 29 V N -0.247 119.668 119.914 0.002 0.000 2.909 29 V HA 0.550 4.670 4.120 -0.001 0.000 0.362 29 V C 0.845 176.727 176.094 -0.353 0.000 1.356 29 V CA -0.033 62.215 62.300 -0.086 0.000 1.195 29 V CB 0.089 31.912 31.823 -0.000 0.000 1.256 29 V HN 0.825 nan 8.190 nan 0.000 0.567 30 G N 0.346 108.768 108.800 -0.631 0.000 2.491 30 G HA2 0.434 4.394 3.960 -0.001 0.000 0.242 30 G HA3 0.434 4.394 3.960 -0.001 0.000 0.242 30 G C 0.372 174.895 174.900 -0.628 0.000 1.266 30 G CA 0.398 44.691 45.100 -1.345 0.000 0.844 30 G HN 0.736 nan 8.290 nan 0.000 0.571 31 E N -1.254 118.621 120.200 -0.541 0.000 2.883 31 E HA -0.188 4.161 4.350 -0.001 0.000 0.271 31 E C 0.072 176.577 176.600 -0.157 0.000 1.049 31 E CA 0.268 56.531 56.400 -0.229 0.000 0.817 31 E CB -1.306 28.305 29.700 -0.148 0.000 1.407 31 E HN 0.362 nan 8.360 nan 0.000 0.434 32 L N 1.130 122.250 121.223 -0.172 0.000 2.309 32 L HA 0.334 4.674 4.340 -0.001 0.000 0.282 32 L C 1.121 177.958 176.870 -0.054 0.000 1.036 32 L CA -0.604 54.179 54.840 -0.096 0.000 0.806 32 L CB 1.469 43.474 42.059 -0.090 0.000 1.220 32 L HN 0.088 nan 8.230 nan 0.000 0.429 33 S N 0.414 116.094 115.700 -0.033 0.000 2.580 33 S HA 0.006 4.476 4.470 -0.001 0.000 0.266 33 S C 0.678 175.273 174.600 -0.008 0.000 1.354 33 S CA -0.574 57.617 58.200 -0.014 0.000 1.008 33 S CB 0.899 64.093 63.200 -0.011 0.000 0.898 33 S HN 0.608 nan 8.310 nan 0.000 0.555 34 D N 1.475 121.876 120.400 0.001 0.000 2.133 34 D HA -0.151 4.488 4.640 -0.001 0.000 0.192 34 D C 2.354 178.654 176.300 -0.000 0.000 1.001 34 D CA 2.183 56.186 54.000 0.004 0.000 0.844 34 D CB -0.838 39.966 40.800 0.006 0.000 0.944 34 D HN 0.748 nan 8.370 nan 0.000 0.447 35 S N 0.361 116.060 115.700 -0.003 0.000 2.368 35 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 35 S C 1.852 176.448 174.600 -0.007 0.000 1.029 35 S CA 0.819 59.017 58.200 -0.004 0.000 0.988 35 S CB -0.429 62.769 63.200 -0.003 0.000 0.838 35 S HN 0.311 nan 8.310 nan 0.000 0.462 36 E N 2.055 122.248 120.200 -0.012 0.000 2.077 36 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 36 E C 2.474 179.061 176.600 -0.021 0.000 0.989 36 E CA 1.079 57.469 56.400 -0.018 0.000 0.800 36 E CB -0.475 29.210 29.700 -0.025 0.000 0.746 36 E HN 0.695 nan 8.360 nan 0.000 0.452 37 A N 1.495 124.303 122.820 -0.019 0.000 1.877 37 A HA -0.271 4.048 4.320 -0.001 0.000 0.216 37 A C 2.084 179.663 177.584 -0.009 0.000 1.186 37 A CA 1.726 53.754 52.037 -0.016 0.000 0.620 37 A CB -0.508 18.490 19.000 -0.002 0.000 0.822 37 A HN 0.241 nan 8.150 nan 0.000 0.443 38 E N -0.609 119.588 120.200 -0.004 0.000 2.077 38 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 38 E C 2.353 178.951 176.600 -0.003 0.000 0.989 38 E CA 0.983 57.381 56.400 -0.002 0.000 0.800 38 E CB -0.080 29.619 29.700 -0.001 0.000 0.746 38 E HN 0.536 nan 8.360 nan 0.000 0.452 39 R N -0.097 120.401 120.500 -0.004 0.000 2.073 39 R HA -0.103 4.237 4.340 -0.001 0.000 0.234 39 R C 2.671 178.968 176.300 -0.004 0.000 1.134 39 R CA 1.361 57.460 56.100 -0.002 0.000 0.952 39 R CB -0.452 29.846 30.300 -0.004 0.000 0.850 39 R HN 0.090 nan 8.270 nan 0.000 0.433 40 S N 0.182 115.874 115.700 -0.014 0.000 2.348 40 S HA -0.108 4.361 4.470 -0.001 0.000 0.221 40 S C 2.054 176.638 174.600 -0.028 0.000 1.033 40 S CA 1.409 59.593 58.200 -0.026 0.000 1.010 40 S CB -0.161 63.014 63.200 -0.042 0.000 0.891 40 S HN 0.115 nan 8.310 nan 0.000 0.442 41 V N 1.508 121.410 119.914 -0.020 0.000 2.295 41 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 41 V C 2.795 178.895 176.094 0.010 0.000 1.049 41 V CA 2.161 64.455 62.300 -0.010 0.000 1.024 41 V CB -1.251 30.571 31.823 -0.002 0.000 0.648 41 V HN 0.690 nan 8.190 nan 0.000 0.447 42 S N 0.258 115.964 115.700 0.010 0.000 2.359 42 S HA -0.228 4.241 4.470 -0.001 0.000 0.224 42 S C 2.128 176.747 174.600 0.032 0.000 1.035 42 S CA 1.874 60.085 58.200 0.019 0.000 1.018 42 S CB -0.406 62.801 63.200 0.013 0.000 0.876 42 S HN 0.614 nan 8.310 nan 0.000 0.448 43 A N 1.544 124.381 122.820 0.028 0.000 1.877 43 A HA 0.183 4.503 4.320 -0.001 0.000 0.216 43 A C 2.551 180.183 177.584 0.080 0.000 1.186 43 A CA 2.039 54.102 52.037 0.044 0.000 0.620 43 A CB -1.535 17.483 19.000 0.031 0.000 0.822 43 A HN 0.885 nan 8.150 nan 0.000 0.443 44 A N -0.332 122.528 122.820 0.067 0.000 1.877 44 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 44 A C 2.187 179.909 177.584 0.230 0.000 1.186 44 A CA 1.519 53.639 52.037 0.139 0.000 0.620 44 A CB -0.631 18.325 19.000 -0.075 0.000 0.822 44 A HN 0.470 nan 8.150 nan 0.000 0.443 45 L N -0.754 120.550 121.223 0.135 0.000 2.046 45 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 45 L C 3.178 180.109 176.870 0.102 0.000 1.077 45 L CA 1.630 56.543 54.840 0.122 0.000 0.747 45 L CB -0.886 41.217 42.059 0.073 0.000 0.896 45 L HN 0.607 nan 8.230 nan 0.000 0.432 46 E N 0.555 120.805 120.200 0.084 0.000 2.077 46 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 46 E C 2.271 178.918 176.600 0.079 0.000 0.989 46 E CA 1.491 57.932 56.400 0.068 0.000 0.800 46 E CB -0.830 28.902 29.700 0.054 0.000 0.746 46 E HN 0.580 nan 8.360 nan 0.000 0.452 47 A N -0.963 121.926 122.820 0.114 0.000 1.972 47 A HA 0.354 4.674 4.320 -0.001 0.000 0.219 47 A C 2.409 180.038 177.584 0.074 0.000 1.169 47 A CA 2.203 54.310 52.037 0.118 0.000 0.635 47 A CB -0.208 18.911 19.000 0.198 0.000 0.810 47 A HN 1.597 nan 8.150 nan 0.000 0.446 48 G N -3.974 104.879 108.800 0.088 0.000 2.273 48 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.162 48 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.162 48 G C -0.080 174.822 174.900 0.004 0.000 1.006 48 G CA -0.173 44.940 45.100 0.022 0.000 0.704 48 G HN 0.286 nan 8.290 nan 0.000 0.487 49 Y N 0.942 121.285 120.300 0.073 0.000 2.411 49 Y HA 0.549 5.098 4.550 -0.001 0.000 0.333 49 Y C 1.770 177.722 175.900 0.086 0.000 1.186 49 Y CA 0.227 58.378 58.100 0.084 0.000 1.381 49 Y CB 0.784 39.291 38.460 0.079 0.000 1.273 49 Y HN -0.010 nan 8.280 nan 0.000 0.546 50 R N 1.358 122.025 120.500 0.278 0.000 2.507 50 R HA 0.159 4.498 4.340 -0.001 0.000 0.230 50 R C -0.848 175.625 176.300 0.288 0.000 0.897 50 R CA -0.249 56.000 56.100 0.249 0.000 1.006 50 R CB 0.093 30.554 30.300 0.269 0.000 1.341 50 R HN 0.479 nan 8.270 nan 0.000 0.604 51 L N 2.751 124.148 121.223 0.291 0.000 2.265 51 L HA 0.423 4.762 4.340 -0.001 0.000 0.288 51 L C -0.812 176.165 176.870 0.179 0.000 1.058 51 L CA -0.150 54.837 54.840 0.246 0.000 0.809 51 L CB 0.620 42.795 42.059 0.194 0.000 1.179 51 L HN -0.138 nan 8.230 nan 0.000 0.429 52 I N 4.272 124.920 120.570 0.130 0.000 2.436 52 I HA 0.319 4.488 4.170 -0.001 0.000 0.289 52 I C -0.695 175.461 176.117 0.065 0.000 1.010 52 I CA -0.527 60.817 61.300 0.074 0.000 1.098 52 I CB 1.519 39.549 38.000 0.050 0.000 1.266 52 I HN 0.591 nan 8.210 nan 0.000 0.434 53 D N 3.980 124.415 120.400 0.057 0.000 2.440 53 D HA 0.469 5.108 4.640 -0.001 0.000 0.239 53 D C -0.268 176.083 176.300 0.086 0.000 1.084 53 D CA -0.026 54.008 54.000 0.057 0.000 0.843 53 D CB 1.333 42.172 40.800 0.064 0.000 1.097 53 D HN 0.596 nan 8.370 nan 0.000 0.531 54 T N 1.754 116.326 114.554 0.031 0.000 2.718 54 T HA 0.902 5.252 4.350 -0.001 0.000 0.267 54 T C -1.517 172.983 174.700 -0.333 0.000 0.957 54 T CA -0.388 61.728 62.100 0.027 0.000 1.025 54 T CB 1.139 70.045 68.868 0.064 0.000 1.355 54 T HN 0.489 nan 8.240 nan 0.000 0.572 55 A N -0.412 122.070 122.820 -0.562 0.000 2.594 55 A HA 0.737 5.057 4.320 -0.001 0.000 0.296 55 A C 0.724 178.046 177.584 -0.437 0.000 1.061 55 A CA 0.111 51.692 52.037 -0.760 0.000 0.689 55 A CB 0.453 18.525 19.000 -1.546 0.000 1.280 55 A HN 1.148 nan 8.150 nan 0.000 0.406 56 A N 0.934 123.595 122.820 -0.264 0.000 1.978 56 A HA 0.202 4.522 4.320 -0.001 0.000 0.220 56 A C 2.197 179.738 177.584 -0.072 0.000 1.170 56 A CA 2.704 54.678 52.037 -0.104 0.000 0.636 56 A CB -0.764 18.219 19.000 -0.030 0.000 0.810 56 A HN 2.163 nan 8.150 nan 0.000 0.448 57 A N -1.413 121.328 122.820 -0.132 0.000 2.015 57 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 57 A C 1.940 179.620 177.584 0.160 0.000 1.163 57 A CA 1.290 53.343 52.037 0.025 0.000 0.646 57 A CB -0.679 18.376 19.000 0.093 0.000 0.806 57 A HN 0.559 nan 8.150 nan 0.000 0.448 58 Y N -0.608 119.688 120.300 -0.007 0.000 2.352 58 Y HA 0.130 4.679 4.550 -0.001 0.000 0.292 58 Y C 2.232 178.134 175.900 0.003 0.000 1.136 58 Y CA 0.264 58.363 58.100 -0.002 0.000 1.227 58 Y CB -1.095 37.349 38.460 -0.026 0.000 0.991 58 Y HN 0.482 nan 8.280 nan 0.000 0.545 59 G N 0.599 109.490 108.800 0.152 0.000 2.148 59 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.254 59 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.254 59 G C 0.476 175.421 174.900 0.074 0.000 0.981 59 G CA 0.635 45.787 45.100 0.087 0.000 0.670 59 G HN 0.545 nan 8.290 nan 0.000 0.528 60 N N -0.422 118.336 118.700 0.097 0.000 2.235 60 N HA 0.235 4.975 4.740 -0.001 0.000 0.231 60 N C 1.009 176.551 175.510 0.053 0.000 1.177 60 N CA 0.514 53.605 53.050 0.068 0.000 0.874 60 N CB 0.165 38.692 38.487 0.065 0.000 1.097 60 N HN 0.421 nan 8.380 nan 0.000 0.518 61 E N 0.707 120.932 120.200 0.042 0.000 2.085 61 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 61 E C 1.750 178.354 176.600 0.007 0.000 0.994 61 E CA 1.670 58.081 56.400 0.018 0.000 0.801 61 E CB -0.086 29.616 29.700 0.004 0.000 0.743 61 E HN 0.581 nan 8.360 nan 0.000 0.453 62 A N 1.429 124.253 122.820 0.007 0.000 1.902 62 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 62 A C 2.410 179.994 177.584 0.000 0.000 1.181 62 A CA 1.682 53.719 52.037 -0.000 0.000 0.623 62 A CB -0.743 18.258 19.000 0.001 0.000 0.818 62 A HN 0.305 nan 8.150 nan 0.000 0.443 63 A N -0.446 122.378 122.820 0.007 0.000 1.892 63 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 63 A C 2.251 179.837 177.584 0.003 0.000 1.188 63 A CA 2.065 54.105 52.037 0.005 0.000 0.631 63 A CB -1.132 17.874 19.000 0.009 0.000 0.822 63 A HN 0.451 nan 8.150 nan 0.000 0.447 64 V N -0.084 119.834 119.914 0.007 0.000 2.287 64 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 64 V C 2.825 178.913 176.094 -0.009 0.000 1.053 64 V CA 2.067 64.369 62.300 0.004 0.000 1.027 64 V CB -1.528 30.303 31.823 0.013 0.000 0.646 64 V HN 0.642 nan 8.190 nan 0.000 0.447 65 G N -0.554 108.237 108.800 -0.015 0.000 2.422 65 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 65 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 65 G C 1.764 176.650 174.900 -0.023 0.000 1.146 65 G CA 0.652 45.736 45.100 -0.028 0.000 0.769 65 G HN 0.422 nan 8.290 nan 0.000 0.547 66 R N 0.345 120.837 120.500 -0.014 0.000 2.066 66 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 66 R C 3.076 179.371 176.300 -0.009 0.000 1.131 66 R CA 1.125 57.218 56.100 -0.011 0.000 0.955 66 R CB -0.410 29.886 30.300 -0.007 0.000 0.851 66 R HN 0.345 nan 8.270 nan 0.000 0.432 67 A N 1.343 124.159 122.820 -0.006 0.000 1.908 67 A HA -0.165 4.155 4.320 -0.001 0.000 0.218 67 A C 2.161 179.742 177.584 -0.005 0.000 1.181 67 A CA 1.288 53.324 52.037 -0.003 0.000 0.627 67 A CB -0.534 18.466 19.000 0.001 0.000 0.818 67 A HN 0.186 nan 8.150 nan 0.000 0.445 68 I N -0.235 120.327 120.570 -0.012 0.000 2.127 68 I HA -0.320 3.850 4.170 -0.001 0.000 0.241 68 I C 2.988 179.091 176.117 -0.023 0.000 1.075 68 I CA 1.265 62.552 61.300 -0.021 0.000 1.334 68 I CB -0.362 37.614 38.000 -0.040 0.000 1.040 68 I HN 0.360 nan 8.210 nan 0.000 0.405 69 A N 0.463 123.268 122.820 -0.025 0.000 1.933 69 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 69 A C 2.384 179.959 177.584 -0.014 0.000 1.175 69 A CA 1.824 53.847 52.037 -0.022 0.000 0.628 69 A CB -0.730 18.257 19.000 -0.023 0.000 0.814 69 A HN 0.463 nan 8.150 nan 0.000 0.444 70 A N -0.019 122.796 122.820 -0.009 0.000 2.208 70 A HA 0.144 4.464 4.320 -0.001 0.000 0.209 70 A C 2.235 179.819 177.584 -0.000 0.000 1.161 70 A CA 1.424 53.459 52.037 -0.004 0.000 0.782 70 A CB -0.644 18.355 19.000 -0.002 0.000 0.816 70 A HN 0.893 nan 8.150 nan 0.000 0.477 71 S N -1.082 114.618 115.700 -0.000 0.000 2.453 71 S HA 0.250 4.719 4.470 -0.001 0.000 0.231 71 S C 1.623 176.226 174.600 0.005 0.000 1.005 71 S CA 1.183 59.386 58.200 0.006 0.000 0.949 71 S CB -0.682 62.523 63.200 0.008 0.000 0.774 71 S HN 1.818 nan 8.310 nan 0.000 0.510 72 G N 0.986 109.786 108.800 0.000 0.000 2.187 72 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.261 72 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.261 72 G C -0.011 174.889 174.900 0.001 0.000 1.000 72 G CA 0.625 45.725 45.100 0.000 0.000 0.718 72 G HN 0.636 nan 8.290 nan 0.000 0.519 73 I N 1.214 121.783 120.570 -0.001 0.000 2.396 73 I HA 0.321 4.491 4.170 -0.001 0.000 0.292 73 I C -1.690 174.420 176.117 -0.012 0.000 0.999 73 I CA -2.446 58.853 61.300 -0.002 0.000 1.310 73 I CB 1.328 39.331 38.000 0.005 0.000 1.404 73 I HN -0.140 nan 8.210 nan 0.000 0.496 74 P HA 0.045 nan 4.420 nan 0.000 0.265 74 P C 0.363 177.642 177.300 -0.035 0.000 1.193 74 P CA -0.325 62.765 63.100 -0.016 0.000 0.765 74 P CB 0.598 32.293 31.700 -0.009 0.000 0.823 75 R N 3.933 124.413 120.500 -0.032 0.000 2.103 75 R HA -0.201 4.139 4.340 -0.001 0.000 0.242 75 R C 1.201 177.463 176.300 -0.064 0.000 1.142 75 R CA 2.364 58.432 56.100 -0.053 0.000 0.960 75 R CB -1.216 29.074 30.300 -0.016 0.000 0.858 75 R HN 0.553 nan 8.270 nan 0.000 0.439 76 D N -0.524 119.861 120.400 -0.025 0.000 2.378 76 D HA -0.119 4.520 4.640 -0.001 0.000 0.227 76 D C 0.586 176.788 176.300 -0.164 0.000 1.012 76 D CA 0.826 54.795 54.000 -0.052 0.000 0.905 76 D CB -0.192 40.605 40.800 -0.006 0.000 0.895 76 D HN 0.562 nan 8.370 nan 0.000 0.532 77 E N -0.442 119.666 120.200 -0.153 0.000 2.481 77 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 77 E C 0.284 176.753 176.600 -0.218 0.000 1.027 77 E CA -0.136 56.189 56.400 -0.125 0.000 0.900 77 E CB 0.755 30.448 29.700 -0.013 0.000 0.993 77 E HN 0.367 nan 8.360 nan 0.000 0.482 78 I N 0.630 120.994 120.570 -0.344 0.000 2.460 78 I HA 0.239 4.408 4.170 -0.001 0.000 0.298 78 I C -0.918 174.891 176.117 -0.513 0.000 0.989 78 I CA -0.909 60.239 61.300 -0.254 0.000 1.173 78 I CB 0.982 38.903 38.000 -0.131 0.000 1.338 78 I HN -0.110 nan 8.210 nan 0.000 0.456 79 Y N 4.531 124.857 120.300 0.043 0.000 2.555 79 Y HA 0.414 4.963 4.550 -0.001 0.000 0.326 79 Y C -0.338 175.582 175.900 0.034 0.000 0.984 79 Y CA -0.785 57.347 58.100 0.052 0.000 1.298 79 Y CB 1.477 39.976 38.460 0.065 0.000 1.094 79 Y HN 0.156 nan 8.280 nan 0.000 0.500 80 V N 3.398 123.355 119.914 0.072 0.000 2.383 80 V HA 0.363 4.482 4.120 -0.001 0.000 0.275 80 V C 0.075 176.209 176.094 0.066 0.000 1.036 80 V CA -0.428 61.891 62.300 0.031 0.000 0.889 80 V CB 1.335 33.119 31.823 -0.065 0.000 0.985 80 V HN 0.708 nan 8.190 nan 0.000 0.459 81 T N 3.949 118.543 114.554 0.067 0.000 2.771 81 T HA 0.550 4.900 4.350 -0.001 0.000 0.281 81 T C 0.018 174.730 174.700 0.020 0.000 0.982 81 T CA -0.221 61.915 62.100 0.059 0.000 0.978 81 T CB 1.654 70.552 68.868 0.049 0.000 0.930 81 T HN 0.769 nan 8.240 nan 0.000 0.447 82 T N 2.227 116.808 114.554 0.046 0.000 2.742 82 T HA 0.682 5.032 4.350 -0.001 0.000 0.282 82 T C -1.570 173.053 174.700 -0.128 0.000 1.025 82 T CA -0.821 61.268 62.100 -0.019 0.000 1.020 82 T CB 1.174 70.064 68.868 0.036 0.000 1.317 82 T HN 0.550 nan 8.240 nan 0.000 0.538 83 K N 1.097 121.331 120.400 -0.278 0.000 2.502 83 K HA 0.512 4.832 4.320 -0.001 0.000 0.257 83 K C -1.497 174.840 176.600 -0.438 0.000 0.938 83 K CA -0.974 54.996 56.287 -0.529 0.000 0.819 83 K CB 2.173 34.324 32.500 -0.581 0.000 1.333 83 K HN 0.382 nan 8.250 nan 0.000 0.434 84 L N 2.374 123.266 121.223 -0.552 0.000 2.462 84 L HA 0.192 4.532 4.340 -0.001 0.000 0.272 84 L C -0.286 176.557 176.870 -0.045 0.000 1.166 84 L CA 0.529 55.265 54.840 -0.173 0.000 0.880 84 L CB 0.329 42.315 42.059 -0.121 0.000 1.142 84 L HN 0.795 nan 8.230 nan 0.000 0.473 85 A N 3.959 126.791 122.820 0.020 0.000 2.388 85 A HA 0.340 4.659 4.320 -0.001 0.000 0.257 85 A C 1.291 178.955 177.584 0.133 0.000 1.095 85 A CA 0.255 52.337 52.037 0.077 0.000 0.791 85 A CB 0.183 19.218 19.000 0.059 0.000 1.029 85 A HN 0.927 nan 8.150 nan 0.000 0.489 86 T N 2.841 117.509 114.554 0.190 0.000 2.720 86 T HA -0.085 4.264 4.350 -0.001 0.000 0.268 86 T C -0.596 174.176 174.700 0.121 0.000 1.037 86 T CA 2.382 64.589 62.100 0.178 0.000 1.144 86 T CB -0.984 67.996 68.868 0.186 0.000 0.864 86 T HN 0.615 nan 8.240 nan 0.000 0.444 87 P HA -0.027 nan 4.420 nan 0.000 0.221 87 P C 0.632 177.977 177.300 0.075 0.000 1.145 87 P CA 0.993 64.137 63.100 0.074 0.000 0.795 87 P CB -0.013 31.725 31.700 0.062 0.000 0.775 88 D N -1.732 118.719 120.400 0.085 0.000 2.340 88 D HA 0.027 4.667 4.640 -0.001 0.000 0.217 88 D C 0.590 176.950 176.300 0.099 0.000 1.081 88 D CA 0.209 54.258 54.000 0.083 0.000 0.842 88 D CB -0.089 40.759 40.800 0.080 0.000 0.934 88 D HN 0.298 nan 8.370 nan 0.000 0.511 89 Q N 0.582 120.451 119.800 0.116 0.000 2.361 89 Q HA 0.391 4.730 4.340 -0.001 0.000 0.276 89 Q C 0.699 176.775 176.000 0.127 0.000 1.022 89 Q CA 0.608 56.496 55.803 0.141 0.000 0.898 89 Q CB 1.186 30.021 28.738 0.162 0.000 1.246 89 Q HN 0.272 nan 8.270 nan 0.000 0.410 90 G N 0.732 109.621 108.800 0.148 0.000 2.359 90 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.314 90 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.314 90 G C -0.722 174.282 174.900 0.173 0.000 1.364 90 G CA -0.543 44.650 45.100 0.156 0.000 0.978 90 G HN 0.511 nan 8.290 nan 0.000 0.615 91 F N 0.476 120.459 119.950 0.054 0.000 2.053 91 F HA 0.087 4.614 4.527 -0.001 0.000 0.292 91 F C 2.816 178.630 175.800 0.024 0.000 1.125 91 F CA 2.999 61.021 58.000 0.038 0.000 1.193 91 F CB -0.366 38.648 39.000 0.023 0.000 0.996 91 F HN 0.480 nan 8.300 nan 0.000 0.470 92 T N 0.045 114.613 114.554 0.022 0.000 2.777 92 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 92 T C 2.233 176.883 174.700 -0.084 0.000 1.040 92 T CA 1.756 63.802 62.100 -0.090 0.000 1.141 92 T CB -0.676 68.240 68.868 0.080 0.000 0.868 92 T HN 0.462 nan 8.240 nan 0.000 0.444 93 S N 2.263 117.960 115.700 -0.005 0.000 2.383 93 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 93 S C 2.354 176.957 174.600 0.005 0.000 1.026 93 S CA 1.348 59.554 58.200 0.010 0.000 0.981 93 S CB -0.759 62.468 63.200 0.046 0.000 0.818 93 S HN 0.617 nan 8.310 nan 0.000 0.472 94 S N 2.193 117.898 115.700 0.008 0.000 2.382 94 S HA -0.195 4.274 4.470 -0.001 0.000 0.228 94 S C 2.034 176.627 174.600 -0.012 0.000 1.027 94 S CA 1.080 59.310 58.200 0.050 0.000 0.991 94 S CB -0.795 62.455 63.200 0.083 0.000 0.823 94 S HN 0.681 nan 8.310 nan 0.000 0.469 95 Q N 1.205 120.930 119.800 -0.125 0.000 2.119 95 Q HA 0.085 4.425 4.340 -0.001 0.000 0.201 95 Q C 2.582 178.501 176.000 -0.133 0.000 0.972 95 Q CA 1.351 57.049 55.803 -0.175 0.000 0.847 95 Q CB -0.490 28.096 28.738 -0.253 0.000 0.903 95 Q HN 0.783 nan 8.270 nan 0.000 0.433 96 A N 1.087 123.852 122.820 -0.091 0.000 1.929 96 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 96 A C 2.299 179.854 177.584 -0.049 0.000 1.176 96 A CA 1.261 53.259 52.037 -0.065 0.000 0.628 96 A CB -0.602 18.374 19.000 -0.040 0.000 0.816 96 A HN 0.363 nan 8.150 nan 0.000 0.444 97 A N 0.110 122.921 122.820 -0.015 0.000 1.902 97 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 97 A C 2.494 180.075 177.584 -0.006 0.000 1.181 97 A CA 2.066 54.120 52.037 0.029 0.000 0.623 97 A CB -1.011 18.051 19.000 0.103 0.000 0.818 97 A HN 1.022 nan 8.150 nan 0.000 0.443 98 A N -0.300 122.446 122.820 -0.124 0.000 1.902 98 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 98 A C 2.248 179.656 177.584 -0.293 0.000 1.181 98 A CA 1.628 53.378 52.037 -0.478 0.000 0.623 98 A CB -0.449 18.036 19.000 -0.858 0.000 0.818 98 A HN 0.549 nan 8.150 nan 0.000 0.443 99 R N -0.663 119.722 120.500 -0.192 0.000 2.092 99 R HA -0.031 4.309 4.340 -0.001 0.000 0.231 99 R C 2.468 178.715 176.300 -0.088 0.000 1.119 99 R CA 1.104 57.125 56.100 -0.131 0.000 0.970 99 R CB -0.411 29.825 30.300 -0.106 0.000 0.864 99 R HN 0.518 nan 8.270 nan 0.000 0.440 100 A N 0.325 123.106 122.820 -0.065 0.000 1.902 100 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 100 A C 2.188 179.751 177.584 -0.034 0.000 1.181 100 A CA 1.685 53.699 52.037 -0.037 0.000 0.623 100 A CB -0.473 18.517 19.000 -0.016 0.000 0.818 100 A HN 0.214 nan 8.150 nan 0.000 0.443 101 S N -0.177 115.501 115.700 -0.037 0.000 2.356 101 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 101 S C 1.849 176.418 174.600 -0.051 0.000 1.032 101 S CA 1.399 59.584 58.200 -0.025 0.000 1.005 101 S CB -0.469 62.740 63.200 0.015 0.000 0.867 101 S HN 0.515 nan 8.310 nan 0.000 0.449 102 L N 1.417 122.590 121.223 -0.083 0.000 2.042 102 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 102 L C 2.669 179.502 176.870 -0.062 0.000 1.076 102 L CA 1.244 56.034 54.840 -0.083 0.000 0.749 102 L CB -0.675 41.328 42.059 -0.093 0.000 0.893 102 L HN 0.293 nan 8.230 nan 0.000 0.432 103 E N 0.173 120.342 120.200 -0.051 0.000 2.077 103 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 103 E C 2.265 178.846 176.600 -0.031 0.000 0.989 103 E CA 1.101 57.478 56.400 -0.038 0.000 0.800 103 E CB -0.203 29.478 29.700 -0.031 0.000 0.746 103 E HN 0.496 nan 8.360 nan 0.000 0.452 104 R N 0.304 120.788 120.500 -0.027 0.000 2.075 104 R HA -0.014 4.326 4.340 -0.001 0.000 0.232 104 R C 2.591 178.877 176.300 -0.024 0.000 1.126 104 R CA 0.815 56.904 56.100 -0.019 0.000 0.963 104 R CB -0.365 29.929 30.300 -0.010 0.000 0.858 104 R HN 0.150 nan 8.270 nan 0.000 0.435 105 L N -0.256 120.947 121.223 -0.034 0.000 2.376 105 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 105 L C 1.179 178.018 176.870 -0.052 0.000 1.133 105 L CA 0.720 55.533 54.840 -0.044 0.000 0.816 105 L CB -0.275 41.748 42.059 -0.060 0.000 0.933 105 L HN 0.475 nan 8.230 nan 0.000 0.449 106 G N 0.717 109.488 108.800 -0.049 0.000 2.221 106 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.265 106 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.265 106 G C -0.094 174.766 174.900 -0.066 0.000 1.041 106 G CA 0.099 45.170 45.100 -0.048 0.000 0.807 106 G HN 0.246 nan 8.290 nan 0.000 0.502 107 L N -1.050 120.121 121.223 -0.086 0.000 2.323 107 L HA 0.552 4.891 4.340 -0.001 0.000 0.265 107 L C 0.466 177.280 176.870 -0.092 0.000 1.012 107 L CA -1.171 53.593 54.840 -0.128 0.000 0.820 107 L CB 1.440 43.373 42.059 -0.210 0.000 1.334 107 L HN -0.080 nan 8.230 nan 0.000 0.427 108 D N -0.124 120.237 120.400 -0.065 0.000 2.354 108 D HA 0.070 4.710 4.640 -0.001 0.000 0.209 108 D C -0.697 175.676 176.300 0.122 0.000 1.015 108 D CA 0.987 55.009 54.000 0.038 0.000 0.867 108 D CB 0.499 41.361 40.800 0.105 0.000 0.933 108 D HN 0.435 nan 8.370 nan 0.000 0.520 109 Y N -1.601 118.661 120.300 -0.063 0.000 2.641 109 Y HA 0.451 5.000 4.550 -0.001 0.000 0.333 109 Y C -1.144 174.722 175.900 -0.056 0.000 1.174 109 Y CA -1.627 56.432 58.100 -0.068 0.000 1.057 109 Y CB 0.700 39.126 38.460 -0.056 0.000 1.322 109 Y HN -0.240 nan 8.280 nan 0.000 0.457 110 V N -1.040 118.872 119.914 -0.002 0.000 2.881 110 V HA 0.499 4.618 4.120 -0.001 0.000 0.316 110 V C -0.063 176.140 176.094 0.182 0.000 1.070 110 V CA -0.525 61.751 62.300 -0.040 0.000 0.976 110 V CB 2.052 33.873 31.823 -0.002 0.000 1.038 110 V HN 1.002 nan 8.190 nan 0.000 0.446 111 D N 0.734 121.230 120.400 0.161 0.000 2.194 111 D HA 0.103 4.742 4.640 -0.001 0.000 0.204 111 D C 0.075 176.501 176.300 0.211 0.000 0.964 111 D CA 1.413 55.569 54.000 0.259 0.000 0.846 111 D CB 0.703 41.680 40.800 0.295 0.000 0.962 111 D HN 0.398 nan 8.370 nan 0.000 0.490 112 L N 0.018 121.348 121.223 0.177 0.000 2.470 112 L HA 0.342 4.681 4.340 -0.001 0.000 0.268 112 L C -1.978 175.011 176.870 0.198 0.000 0.964 112 L CA -0.958 53.981 54.840 0.166 0.000 0.839 112 L CB 2.124 44.261 42.059 0.130 0.000 1.276 112 L HN -0.204 nan 8.230 nan 0.000 0.403 113 Y N 5.156 125.476 120.300 0.033 0.000 2.361 113 Y HA 0.770 5.320 4.550 -0.000 0.000 0.337 113 Y C -1.592 174.328 175.900 0.032 0.000 0.965 113 Y CA -0.882 57.222 58.100 0.007 0.000 1.091 113 Y CB 1.545 39.997 38.460 -0.012 0.000 1.182 113 Y HN 0.573 nan 8.280 nan 0.000 0.450 114 L N 6.939 127.914 121.223 -0.413 0.000 2.362 114 L HA 0.540 4.879 4.340 -0.001 0.000 0.271 114 L C -0.486 176.171 176.870 -0.355 0.000 1.002 114 L CA -1.089 53.592 54.840 -0.267 0.000 0.818 114 L CB 2.191 44.140 42.059 -0.183 0.000 1.298 114 L HN 0.555 nan 8.230 nan 0.000 0.420 115 I N 1.936 122.425 120.570 -0.135 0.000 2.618 115 I HA -0.073 4.096 4.170 -0.001 0.000 0.284 115 I C 1.334 177.458 176.117 0.011 0.000 1.146 115 I CA 0.288 61.582 61.300 -0.011 0.000 1.425 115 I CB 0.670 38.757 38.000 0.144 0.000 1.383 115 I HN 0.738 nan 8.210 nan 0.000 0.562 116 H N 5.276 124.299 119.070 -0.078 0.000 2.415 116 H HA 0.047 4.602 4.556 -0.000 0.000 0.297 116 H C -0.468 174.648 175.328 -0.353 0.000 1.048 116 H CA 0.440 56.364 56.048 -0.208 0.000 1.365 116 H CB 0.555 30.256 29.762 -0.103 0.000 1.421 116 H HN 0.547 nan 8.280 nan 0.000 0.533 117 W N -0.434 120.947 121.300 0.136 0.000 3.372 117 W HA 0.208 4.869 4.660 0.001 0.000 0.315 117 W C -1.853 174.706 176.519 0.068 0.000 1.223 117 W CA -1.679 55.697 57.345 0.051 0.000 1.202 117 W CB 1.434 30.863 29.460 -0.052 0.000 1.367 117 W HN -0.112 nan 8.180 nan 0.000 0.531 118 P HA 0.040 nan 4.420 nan 0.000 0.215 118 P C 0.752 178.082 177.300 0.050 0.000 1.157 118 P CA 1.970 64.831 63.100 -0.400 0.000 0.859 118 P CB 0.553 31.341 31.700 -1.520 0.000 0.786 119 G N -0.931 107.903 108.800 0.056 0.000 2.814 119 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.677 119 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.677 119 G C 0.839 175.790 174.900 0.085 0.000 1.429 119 G CA -0.420 44.717 45.100 0.062 0.000 0.868 119 G HN 0.401 nan 8.290 nan 0.000 0.553 120 G N -0.846 107.979 108.800 0.042 0.000 2.712 120 G HA2 0.247 4.207 3.960 -0.001 0.000 0.212 120 G HA3 0.247 4.207 3.960 -0.001 0.000 0.212 120 G C 0.543 175.472 174.900 0.047 0.000 1.142 120 G CA 1.102 46.227 45.100 0.040 0.000 0.789 120 G HN 0.850 nan 8.290 nan 0.000 0.535 121 D N 0.663 121.093 120.400 0.050 0.000 2.422 121 D HA 0.164 4.804 4.640 -0.001 0.000 0.227 121 D C 1.584 177.836 176.300 -0.080 0.000 1.190 121 D CA -0.092 53.908 54.000 -0.000 0.000 0.905 121 D CB 0.939 41.745 40.800 0.010 0.000 1.034 121 D HN -0.016 nan 8.370 nan 0.000 0.507 122 T N 1.640 116.083 114.554 -0.185 0.000 2.720 122 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 122 T C 1.893 176.203 174.700 -0.650 0.000 1.037 122 T CA 2.210 63.956 62.100 -0.590 0.000 1.144 122 T CB -0.025 68.641 68.868 -0.337 0.000 0.864 122 T HN 0.338 nan 8.240 nan 0.000 0.444 123 S N 0.100 115.626 115.700 -0.290 0.000 2.374 123 S HA -0.154 4.315 4.470 -0.001 0.000 0.227 123 S C 2.078 176.604 174.600 -0.124 0.000 1.037 123 S CA 1.832 59.923 58.200 -0.182 0.000 1.024 123 S CB -0.381 62.763 63.200 -0.093 0.000 0.861 123 S HN 0.670 nan 8.310 nan 0.000 0.456 124 K N -0.153 120.202 120.400 -0.075 0.000 2.063 124 K HA -0.145 4.175 4.320 -0.001 0.000 0.208 124 K C 2.131 178.812 176.600 0.135 0.000 1.048 124 K CA 1.930 58.245 56.287 0.045 0.000 0.928 124 K CB -0.477 32.073 32.500 0.084 0.000 0.713 124 K HN 0.805 nan 8.250 nan 0.000 0.442 125 Y N -0.641 119.741 120.300 0.136 0.000 2.337 125 Y HA -0.008 4.541 4.550 -0.001 0.000 0.293 125 Y C 1.853 177.919 175.900 0.277 0.000 1.123 125 Y CA 0.097 58.330 58.100 0.220 0.000 1.201 125 Y CB -0.908 37.667 38.460 0.192 0.000 1.011 125 Y HN -0.290 nan 8.280 nan 0.000 0.545 126 V N 1.594 121.521 119.914 0.021 0.000 2.261 126 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 126 V C 2.049 178.287 176.094 0.239 0.000 1.047 126 V CA 2.370 64.754 62.300 0.139 0.000 1.015 126 V CB -0.696 31.087 31.823 -0.066 0.000 0.642 126 V HN 0.350 nan 8.190 nan 0.000 0.446 127 D N 0.047 120.549 120.400 0.170 0.000 2.104 127 D HA -0.139 4.500 4.640 -0.001 0.000 0.194 127 D C 2.450 178.950 176.300 0.333 0.000 0.994 127 D CA 1.737 55.886 54.000 0.248 0.000 0.830 127 D CB -0.441 40.475 40.800 0.193 0.000 0.959 127 D HN 0.347 nan 8.370 nan 0.000 0.452 128 S N -0.201 115.682 115.700 0.305 0.000 2.374 128 S HA -0.177 4.293 4.470 -0.001 0.000 0.227 128 S C 1.639 176.437 174.600 0.330 0.000 1.037 128 S CA 0.808 59.185 58.200 0.295 0.000 1.024 128 S CB -0.321 63.074 63.200 0.325 0.000 0.861 128 S HN 0.476 nan 8.310 nan 0.000 0.456 129 W N 1.917 123.334 121.300 0.194 0.000 2.381 129 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 129 W C 2.236 178.825 176.519 0.117 0.000 1.205 129 W CA 0.999 58.431 57.345 0.144 0.000 1.285 129 W CB -0.647 28.919 29.460 0.176 0.000 1.133 129 W HN 0.417 nan 8.180 nan 0.000 0.521 130 G N 0.592 109.513 108.800 0.201 0.000 2.442 130 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 130 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 130 G C 1.639 176.591 174.900 0.087 0.000 1.141 130 G CA 1.263 46.468 45.100 0.175 0.000 0.763 130 G HN 0.413 nan 8.290 nan 0.000 0.554 131 G N 0.808 109.619 108.800 0.018 0.000 2.421 131 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.216 131 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.216 131 G C 1.705 176.450 174.900 -0.258 0.000 1.171 131 G CA 0.845 45.749 45.100 -0.327 0.000 0.775 131 G HN 0.339 nan 8.290 nan 0.000 0.543 132 L N 0.247 121.350 121.223 -0.199 0.000 2.131 132 L HA 0.061 4.400 4.340 -0.001 0.000 0.210 132 L C 3.006 179.586 176.870 -0.483 0.000 1.092 132 L CA 1.203 55.891 54.840 -0.254 0.000 0.759 132 L CB -0.397 41.539 42.059 -0.206 0.000 0.903 132 L HN 0.223 nan 8.230 nan 0.000 0.435 133 M N -1.294 117.907 119.600 -0.665 0.000 2.108 133 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 133 M C 2.146 178.180 176.300 -0.443 0.000 1.066 133 M CA 1.533 56.395 55.300 -0.731 0.000 1.107 133 M CB -0.349 31.819 32.600 -0.721 0.000 1.356 133 M HN 0.044 nan 8.290 nan 0.000 0.406 134 K N 0.059 120.271 120.400 -0.314 0.000 2.057 134 K HA -0.066 4.254 4.320 -0.001 0.000 0.207 134 K C 2.027 178.491 176.600 -0.226 0.000 1.049 134 K CA 1.198 57.343 56.287 -0.236 0.000 0.931 134 K CB -0.906 31.445 32.500 -0.247 0.000 0.714 134 K HN 0.249 nan 8.250 nan 0.000 0.440 135 V N 2.032 121.798 119.914 -0.245 0.000 2.332 135 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 135 V C 2.620 178.603 176.094 -0.184 0.000 1.055 135 V CA 1.976 64.146 62.300 -0.216 0.000 1.038 135 V CB -0.432 31.257 31.823 -0.223 0.000 0.651 135 V HN 0.391 nan 8.190 nan 0.000 0.450 136 K N -0.042 120.234 120.400 -0.206 0.000 2.025 136 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 136 K C 2.144 178.662 176.600 -0.137 0.000 1.049 136 K CA 1.789 57.982 56.287 -0.157 0.000 0.933 136 K CB -0.174 32.211 32.500 -0.193 0.000 0.714 136 K HN 0.538 nan 8.250 nan 0.000 0.438 137 E N 0.430 120.527 120.200 -0.171 0.000 2.097 137 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 137 E C 1.341 177.884 176.600 -0.096 0.000 1.000 137 E CA 1.538 57.864 56.400 -0.123 0.000 0.804 137 E CB -0.018 29.606 29.700 -0.128 0.000 0.740 137 E HN 0.368 nan 8.360 nan 0.000 0.454 138 D N -1.270 119.065 120.400 -0.108 0.000 2.363 138 D HA 0.008 4.647 4.640 -0.001 0.000 0.220 138 D C 1.175 177.427 176.300 -0.081 0.000 0.994 138 D CA 0.954 54.899 54.000 -0.092 0.000 0.890 138 D CB 0.382 41.118 40.800 -0.107 0.000 0.906 138 D HN 0.349 nan 8.370 nan 0.000 0.530 139 G N 0.628 109.379 108.800 -0.081 0.000 2.179 139 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.260 139 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.260 139 G C 1.131 176.004 174.900 -0.046 0.000 0.977 139 G CA 0.309 45.367 45.100 -0.071 0.000 0.641 139 G HN 0.280 nan 8.290 nan 0.000 0.533 140 I N 0.967 121.496 120.570 -0.069 0.000 2.252 140 I HA 0.208 4.378 4.170 -0.001 0.000 0.245 140 I C 1.847 177.936 176.117 -0.047 0.000 1.102 140 I CA 1.713 62.967 61.300 -0.077 0.000 1.385 140 I CB -1.293 36.610 38.000 -0.162 0.000 1.064 140 I HN 0.642 nan 8.210 nan 0.000 0.414 141 A N 0.508 123.297 122.820 -0.053 0.000 2.355 141 A HA 0.497 4.817 4.320 -0.001 0.000 0.317 141 A C 1.017 178.631 177.584 0.050 0.000 1.094 141 A CA -0.643 51.409 52.037 0.024 0.000 0.764 141 A CB 1.402 20.415 19.000 0.022 0.000 1.230 141 A HN -0.007 nan 8.150 nan 0.000 0.448 142 R N 0.825 121.393 120.500 0.114 0.000 2.075 142 R HA 0.047 4.387 4.340 -0.001 0.000 0.232 142 R C 0.090 176.446 176.300 0.094 0.000 1.126 142 R CA 1.241 57.390 56.100 0.081 0.000 0.963 142 R CB -0.363 30.007 30.300 0.117 0.000 0.858 142 R HN 0.657 nan 8.270 nan 0.000 0.435 143 S N 0.018 115.794 115.700 0.126 0.000 2.599 143 S HA 0.644 5.113 4.470 -0.001 0.000 0.287 143 S C -0.173 174.520 174.600 0.156 0.000 1.105 143 S CA -0.836 57.450 58.200 0.143 0.000 0.899 143 S CB 2.481 65.766 63.200 0.142 0.000 1.100 143 S HN 0.259 nan 8.310 nan 0.000 0.482 144 I N -1.244 119.441 120.570 0.191 0.000 2.689 144 I HA 1.038 5.207 4.170 -0.001 0.000 0.299 144 I C 0.036 176.394 176.117 0.401 0.000 1.059 144 I CA -0.708 60.720 61.300 0.213 0.000 1.055 144 I CB 1.925 39.907 38.000 -0.030 0.000 1.243 144 I HN 0.767 nan 8.210 nan 0.000 0.425 145 G N 3.141 112.173 108.800 0.386 0.000 2.634 145 G HA2 0.680 4.640 3.960 -0.001 0.000 0.309 145 G HA3 0.680 4.640 3.960 -0.001 0.000 0.309 145 G C -1.235 173.671 174.900 0.010 0.000 1.299 145 G CA -0.119 45.123 45.100 0.236 0.000 0.798 145 G HN 1.224 nan 8.290 nan 0.000 0.490 146 V N -3.644 116.099 119.914 -0.286 0.000 3.160 146 V HA 0.867 4.986 4.120 -0.001 0.000 0.310 146 V C -0.700 175.227 176.094 -0.278 0.000 1.181 146 V CA -1.120 60.877 62.300 -0.504 0.000 1.047 146 V CB 1.385 32.350 31.823 -1.430 0.000 1.068 146 V HN 1.103 nan 8.190 nan 0.000 0.441 147 C N 1.349 120.544 119.300 -0.176 0.000 2.498 147 C HA 0.631 5.090 4.460 -0.001 0.000 0.316 147 C C 0.500 175.471 174.990 -0.032 0.000 1.209 147 C CA -0.217 58.733 59.018 -0.113 0.000 1.518 147 C CB 0.244 27.866 27.740 -0.196 0.000 2.147 147 C HN 1.191 nan 8.230 nan 0.000 0.483 148 N N 0.226 118.903 118.700 -0.038 0.000 2.735 148 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 148 N C -1.072 174.512 175.510 0.124 0.000 1.083 148 N CA 0.381 53.423 53.050 -0.014 0.000 0.703 148 N CB -0.921 37.416 38.487 -0.249 0.000 1.005 148 N HN 0.597 nan 8.380 nan 0.000 0.550 149 F N 0.920 120.772 119.950 -0.164 0.000 2.410 149 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 149 F C 1.631 177.356 175.800 -0.126 0.000 1.106 149 F CA -0.413 57.471 58.000 -0.193 0.000 1.163 149 F CB 0.812 39.646 39.000 -0.278 0.000 1.129 149 F HN 0.039 nan 8.300 nan 0.000 0.516 150 G N 1.326 110.101 108.800 -0.042 0.000 2.557 150 G HA2 0.448 4.407 3.960 -0.001 0.000 0.292 150 G HA3 0.448 4.407 3.960 -0.001 0.000 0.292 150 G C 0.813 175.721 174.900 0.014 0.000 1.237 150 G CA -0.166 44.927 45.100 -0.012 0.000 0.978 150 G HN 0.837 nan 8.290 nan 0.000 0.498 151 A N -0.762 122.078 122.820 0.034 0.000 1.892 151 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 151 A C 2.083 179.710 177.584 0.071 0.000 1.188 151 A CA 2.315 54.397 52.037 0.075 0.000 0.631 151 A CB -0.719 18.319 19.000 0.063 0.000 0.822 151 A HN 0.787 nan 8.150 nan 0.000 0.447 152 E N -0.394 119.827 120.200 0.034 0.000 2.077 152 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 152 E C 1.310 177.928 176.600 0.030 0.000 0.989 152 E CA 1.366 57.788 56.400 0.035 0.000 0.800 152 E CB -0.145 29.568 29.700 0.022 0.000 0.746 152 E HN 0.584 nan 8.360 nan 0.000 0.452 153 D N 0.601 120.969 120.400 -0.054 0.000 2.097 153 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 153 D C 2.180 178.495 176.300 0.026 0.000 0.989 153 D CA 0.918 54.812 54.000 -0.177 0.000 0.827 153 D CB -0.253 40.140 40.800 -0.679 0.000 0.966 153 D HN 0.289 nan 8.370 nan 0.000 0.456 154 L N 0.832 122.079 121.223 0.039 0.000 2.017 154 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 154 L C 2.422 179.207 176.870 -0.143 0.000 1.073 154 L CA 1.151 55.944 54.840 -0.079 0.000 0.745 154 L CB -0.415 41.570 42.059 -0.123 0.000 0.894 154 L HN -0.017 nan 8.230 nan 0.000 0.432 155 E N -0.475 119.731 120.200 0.011 0.000 2.118 155 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 155 E C 2.091 178.714 176.600 0.038 0.000 0.992 155 E CA 1.805 58.249 56.400 0.073 0.000 0.804 155 E CB -0.054 29.722 29.700 0.126 0.000 0.741 155 E HN 0.474 nan 8.360 nan 0.000 0.458 156 T N 1.634 116.227 114.554 0.065 0.000 2.701 156 T HA -0.142 4.208 4.350 -0.001 0.000 0.263 156 T C 2.120 176.862 174.700 0.069 0.000 1.040 156 T CA 1.504 63.656 62.100 0.088 0.000 1.147 156 T CB -0.314 68.663 68.868 0.181 0.000 0.865 156 T HN 0.321 nan 8.240 nan 0.000 0.426 157 I N 0.236 120.864 120.570 0.097 0.000 2.315 157 I HA -0.079 4.091 4.170 -0.001 0.000 0.248 157 I C 2.300 178.408 176.117 -0.016 0.000 1.117 157 I CA 1.102 62.432 61.300 0.050 0.000 1.404 157 I CB -0.979 36.952 38.000 -0.115 0.000 1.071 157 I HN 0.004 nan 8.210 nan 0.000 0.419 158 V N 2.283 122.133 119.914 -0.107 0.000 2.343 158 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 158 V C 3.028 179.083 176.094 -0.065 0.000 1.051 158 V CA 2.397 64.645 62.300 -0.086 0.000 1.036 158 V CB -0.878 30.813 31.823 -0.219 0.000 0.654 158 V HN 0.750 nan 8.190 nan 0.000 0.451 159 S N -0.461 115.202 115.700 -0.062 0.000 2.428 159 S HA 0.018 4.487 4.470 -0.001 0.000 0.230 159 S C 1.798 176.207 174.600 -0.320 0.000 1.014 159 S CA 1.077 59.227 58.200 -0.084 0.000 0.957 159 S CB -0.318 62.888 63.200 0.010 0.000 0.784 159 S HN 0.525 nan 8.310 nan 0.000 0.499 160 L N 1.231 122.289 121.223 -0.275 0.000 2.463 160 L HA 0.186 4.526 4.340 -0.001 0.000 0.219 160 L C 2.596 179.229 176.870 -0.395 0.000 1.088 160 L CA 1.153 55.820 54.840 -0.289 0.000 0.849 160 L CB -0.155 41.845 42.059 -0.098 0.000 1.012 160 L HN 0.604 nan 8.230 nan 0.000 0.468 161 T N -6.071 108.289 114.554 -0.323 0.000 2.959 161 T HA 0.027 4.376 4.350 -0.001 0.000 0.254 161 T C 0.647 175.375 174.700 0.046 0.000 1.003 161 T CA 0.004 62.063 62.100 -0.067 0.000 0.950 161 T CB 0.098 69.139 68.868 0.288 0.000 1.090 161 T HN 0.179 nan 8.240 nan 0.000 0.503 162 Y N -0.539 119.895 120.300 0.223 0.000 4.798 162 Y HA -0.147 4.403 4.550 -0.000 0.000 0.237 162 Y C -0.012 176.045 175.900 0.260 0.000 1.017 162 Y CA -0.001 58.214 58.100 0.193 0.000 2.010 162 Y CB -2.802 35.748 38.460 0.150 0.000 1.582 162 Y HN 0.537 nan 8.280 nan 0.000 0.621 163 F N 0.946 121.068 119.950 0.287 0.000 2.449 163 F HA 0.608 5.134 4.527 -0.001 0.000 0.342 163 F C 0.322 176.369 175.800 0.412 0.000 1.127 163 F CA -0.813 57.377 58.000 0.316 0.000 0.975 163 F CB 1.135 40.287 39.000 0.254 0.000 1.146 163 F HN -0.152 nan 8.300 nan 0.000 0.444 164 T N 7.589 122.095 114.554 -0.080 0.000 2.806 164 T HA 0.324 4.674 4.350 -0.001 0.000 0.290 164 T C -2.516 172.239 174.700 0.093 0.000 0.966 164 T CA -1.244 60.822 62.100 -0.056 0.000 1.060 164 T CB 1.087 69.873 68.868 -0.137 0.000 0.927 164 T HN 0.301 nan 8.240 nan 0.000 0.485 165 P HA 0.102 nan 4.420 nan 0.000 0.266 165 P C 0.295 177.648 177.300 0.087 0.000 1.193 165 P CA -0.075 63.079 63.100 0.090 0.000 0.770 165 P CB 0.430 31.877 31.700 -0.422 0.000 0.836 166 A N 2.558 125.481 122.820 0.172 0.000 1.970 166 A HA 0.106 4.426 4.320 -0.001 0.000 0.216 166 A C 0.681 178.282 177.584 0.028 0.000 1.170 166 A CA 1.428 53.515 52.037 0.084 0.000 0.645 166 A CB -0.131 18.937 19.000 0.114 0.000 0.816 166 A HN 0.420 nan 8.150 nan 0.000 0.447 167 V N -0.074 119.846 119.914 0.010 0.000 2.971 167 V HA 0.403 4.523 4.120 -0.001 0.000 0.309 167 V C -1.454 174.589 176.094 -0.085 0.000 1.130 167 V CA -0.984 61.302 62.300 -0.023 0.000 0.964 167 V CB 2.042 33.868 31.823 0.004 0.000 1.029 167 V HN 0.373 nan 8.190 nan 0.000 0.427 168 N N 2.717 121.369 118.700 -0.079 0.000 2.531 168 N HA 0.282 5.021 4.740 -0.001 0.000 0.268 168 N C -0.806 174.677 175.510 -0.045 0.000 1.023 168 N CA -0.367 52.623 53.050 -0.100 0.000 0.896 168 N CB 1.855 40.286 38.487 -0.092 0.000 1.233 168 N HN 0.817 nan 8.380 nan 0.000 0.512 169 Q N 4.427 124.211 119.800 -0.026 0.000 2.294 169 Q HA 0.504 4.843 4.340 -0.001 0.000 0.257 169 Q C -0.515 175.547 176.000 0.103 0.000 0.955 169 Q CA -0.453 55.386 55.803 0.061 0.000 0.936 169 Q CB 0.520 29.308 28.738 0.084 0.000 1.188 169 Q HN 0.719 nan 8.270 nan 0.000 0.420 170 I N -0.302 120.273 120.570 0.007 0.000 2.894 170 I HA 0.513 4.682 4.170 -0.001 0.000 0.302 170 I C -0.814 174.817 176.117 -0.811 0.000 1.188 170 I CA -1.205 59.971 61.300 -0.207 0.000 1.014 170 I CB 2.095 40.014 38.000 -0.135 0.000 1.242 170 I HN 0.517 nan 8.210 nan 0.000 0.430 171 E N 3.971 123.553 120.200 -1.029 0.000 2.344 171 E HA 0.429 4.779 4.350 -0.001 0.000 0.270 171 E C -1.632 174.710 176.600 -0.429 0.000 1.021 171 E CA -0.293 55.524 56.400 -0.972 0.000 0.887 171 E CB 1.207 30.641 29.700 -0.443 0.000 0.997 171 E HN 0.629 nan 8.360 nan 0.000 0.429 172 L N 5.559 126.617 121.223 -0.276 0.000 2.543 172 L HA 0.402 4.742 4.340 -0.001 0.000 0.265 172 L C -1.626 175.288 176.870 0.073 0.000 0.945 172 L CA -0.490 54.267 54.840 -0.138 0.000 0.869 172 L CB 1.472 43.472 42.059 -0.098 0.000 1.294 172 L HN 0.838 nan 8.230 nan 0.000 0.405 173 H N 1.804 120.968 119.070 0.157 0.000 2.981 173 H HA 0.508 5.064 4.556 -0.001 0.000 0.327 173 H C -2.853 172.503 175.328 0.047 0.000 1.342 173 H CA -1.786 54.365 56.048 0.173 0.000 1.123 173 H CB 0.669 30.453 29.762 0.036 0.000 1.851 173 H HN 0.083 nan 8.280 nan 0.000 0.531 174 P HA -0.108 nan 4.420 nan 0.000 0.223 174 P C 0.923 178.151 177.300 -0.120 0.000 1.144 174 P CA 0.960 63.753 63.100 -0.513 0.000 0.783 174 P CB 0.234 31.397 31.700 -0.895 0.000 0.771 175 L N -2.209 119.098 121.223 0.141 0.000 2.592 175 L HA 0.155 4.495 4.340 -0.001 0.000 0.227 175 L C 0.717 177.554 176.870 -0.055 0.000 1.127 175 L CA 0.764 55.667 54.840 0.104 0.000 0.884 175 L CB -0.133 42.072 42.059 0.244 0.000 1.065 175 L HN -0.092 nan 8.230 nan 0.000 0.457 176 L N -0.499 120.544 121.223 -0.300 0.000 2.420 176 L HA 0.287 4.627 4.340 -0.001 0.000 0.260 176 L C 0.512 177.269 176.870 -0.188 0.000 1.508 176 L CA -0.052 54.594 54.840 -0.324 0.000 0.835 176 L CB 0.122 41.835 42.059 -0.576 0.000 1.018 176 L HN 0.121 nan 8.230 nan 0.000 0.520 177 N N 0.048 118.742 118.700 -0.010 0.000 2.463 177 N HA -0.036 4.704 4.740 -0.001 0.000 0.181 177 N C 0.172 175.699 175.510 0.028 0.000 1.078 177 N CA 0.446 53.581 53.050 0.141 0.000 0.902 177 N CB -0.003 38.678 38.487 0.323 0.000 0.970 177 N HN 0.473 nan 8.380 nan 0.000 0.451 178 Q N -1.610 118.175 119.800 -0.024 0.000 2.494 178 Q HA -0.231 4.109 4.340 -0.001 0.000 0.272 178 Q C 0.968 176.947 176.000 -0.036 0.000 1.145 178 Q CA 0.793 56.570 55.803 -0.043 0.000 0.943 178 Q CB -2.252 26.443 28.738 -0.072 0.000 1.338 178 Q HN 0.656 nan 8.270 nan 0.000 0.492 179 A N 0.296 123.106 122.820 -0.017 0.000 1.892 179 A HA -0.086 4.234 4.320 -0.001 0.000 0.218 179 A C 2.224 179.793 177.584 -0.025 0.000 1.188 179 A CA 2.541 54.566 52.037 -0.021 0.000 0.631 179 A CB -0.571 18.428 19.000 -0.001 0.000 0.822 179 A HN 0.737 nan 8.150 nan 0.000 0.447 180 A N -0.800 122.010 122.820 -0.017 0.000 1.865 180 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 180 A C 2.139 179.713 177.584 -0.016 0.000 1.191 180 A CA 1.865 53.892 52.037 -0.015 0.000 0.623 180 A CB -0.663 18.332 19.000 -0.009 0.000 0.826 180 A HN 0.692 nan 8.150 nan 0.000 0.444 181 L N -0.343 120.870 121.223 -0.017 0.000 2.141 181 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 181 L C 2.381 179.241 176.870 -0.018 0.000 1.094 181 L CA 1.595 56.428 54.840 -0.011 0.000 0.763 181 L CB -0.638 41.413 42.059 -0.014 0.000 0.908 181 L HN 0.334 nan 8.230 nan 0.000 0.437 182 R N -0.570 119.908 120.500 -0.037 0.000 2.096 182 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 182 R C 2.163 178.439 176.300 -0.040 0.000 1.127 182 R CA 1.521 57.592 56.100 -0.048 0.000 0.968 182 R CB -0.235 30.020 30.300 -0.075 0.000 0.861 182 R HN 0.529 nan 8.270 nan 0.000 0.440 183 E N 0.411 120.588 120.200 -0.038 0.000 2.051 183 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 183 E C 1.841 178.414 176.600 -0.045 0.000 0.991 183 E CA 1.435 57.809 56.400 -0.043 0.000 0.799 183 E CB 0.150 29.826 29.700 -0.040 0.000 0.748 183 E HN 0.078 nan 8.360 nan 0.000 0.449 184 V N 1.846 121.746 119.914 -0.024 0.000 2.261 184 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 184 V C 2.141 178.267 176.094 0.053 0.000 1.047 184 V CA 2.003 64.301 62.300 -0.003 0.000 1.015 184 V CB -0.843 31.010 31.823 0.050 0.000 0.642 184 V HN 0.326 nan 8.190 nan 0.000 0.446 185 N N 0.849 119.584 118.700 0.058 0.000 2.021 185 N HA -0.208 4.532 4.740 -0.001 0.000 0.198 185 N C 1.897 177.436 175.510 0.049 0.000 1.041 185 N CA 2.089 55.179 53.050 0.068 0.000 0.862 185 N CB -0.802 37.691 38.487 0.010 0.000 1.048 185 N HN 0.499 nan 8.380 nan 0.000 0.427 186 A N 0.396 123.214 122.820 -0.004 0.000 1.978 186 A HA -0.026 4.294 4.320 -0.001 0.000 0.220 186 A C 2.375 179.937 177.584 -0.036 0.000 1.170 186 A CA 1.974 53.997 52.037 -0.022 0.000 0.636 186 A CB -1.195 17.780 19.000 -0.042 0.000 0.810 186 A HN 0.400 nan 8.150 nan 0.000 0.448 187 G N -2.062 106.691 108.800 -0.077 0.000 2.432 187 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.219 187 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.219 187 G C 1.174 175.959 174.900 -0.191 0.000 1.135 187 G CA 1.080 46.079 45.100 -0.168 0.000 0.767 187 G HN 0.560 nan 8.290 nan 0.000 0.550 188 Y N 0.112 120.393 120.300 -0.032 0.000 2.461 188 Y HA 0.199 4.748 4.550 -0.001 0.000 0.277 188 Y C 0.982 176.856 175.900 -0.043 0.000 1.182 188 Y CA -0.804 57.275 58.100 -0.035 0.000 1.276 188 Y CB -0.510 37.925 38.460 -0.042 0.000 1.087 188 Y HN 0.271 nan 8.280 nan 0.000 0.519 189 N N 0.187 118.934 118.700 0.079 0.000 2.721 189 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 189 N C -1.006 174.521 175.510 0.027 0.000 1.072 189 N CA 0.464 53.534 53.050 0.033 0.000 0.710 189 N CB -1.422 37.075 38.487 0.016 0.000 0.993 189 N HN 0.265 nan 8.380 nan 0.000 0.547 190 I N 0.264 120.858 120.570 0.041 0.000 2.353 190 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 190 I C 0.640 176.753 176.117 -0.007 0.000 0.992 190 I CA -1.020 60.285 61.300 0.009 0.000 1.268 190 I CB 1.254 39.253 38.000 -0.001 0.000 1.387 190 I HN -0.192 nan 8.210 nan 0.000 0.478 191 V N 5.167 125.072 119.914 -0.016 0.000 2.555 191 V HA 0.086 4.206 4.120 -0.001 0.000 0.286 191 V C 0.485 176.561 176.094 -0.030 0.000 1.044 191 V CA -0.159 62.127 62.300 -0.023 0.000 1.026 191 V CB 1.131 32.942 31.823 -0.020 0.000 0.981 191 V HN 0.730 nan 8.190 nan 0.000 0.480 192 T N 5.363 119.893 114.554 -0.040 0.000 2.761 192 T HA 0.207 4.557 4.350 -0.001 0.000 0.296 192 T C 0.003 174.682 174.700 -0.036 0.000 0.934 192 T CA -0.074 61.999 62.100 -0.046 0.000 1.091 192 T CB 0.347 69.175 68.868 -0.067 0.000 0.896 192 T HN 0.781 nan 8.240 nan 0.000 0.515 193 E N 2.163 122.354 120.200 -0.015 0.000 2.109 193 E HA 0.536 4.886 4.350 -0.001 0.000 0.278 193 E C -0.626 175.987 176.600 0.022 0.000 0.954 193 E CA -0.773 55.637 56.400 0.016 0.000 0.779 193 E CB 0.726 30.453 29.700 0.045 0.000 1.093 193 E HN 0.723 nan 8.360 nan 0.000 0.401 194 A N 4.466 127.295 122.820 0.014 0.000 2.328 194 A HA 0.449 4.768 4.320 -0.001 0.000 0.284 194 A C -1.113 176.525 177.584 0.091 0.000 1.160 194 A CA -0.420 51.609 52.037 -0.013 0.000 0.818 194 A CB 0.041 19.036 19.000 -0.009 0.000 1.087 194 A HN 0.642 nan 8.150 nan 0.000 0.504 195 Y N -0.663 119.674 120.300 0.062 0.000 2.630 195 Y HA 0.677 5.226 4.550 -0.001 0.000 0.337 195 Y C 0.796 176.764 175.900 0.113 0.000 1.051 195 Y CA -1.385 56.762 58.100 0.079 0.000 1.121 195 Y CB 0.699 39.201 38.460 0.069 0.000 1.299 195 Y HN 1.548 nan 8.280 nan 0.000 0.498 196 G N 1.678 110.681 108.800 0.338 0.000 2.295 196 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.287 196 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.287 196 G C -1.514 173.500 174.900 0.189 0.000 1.055 196 G CA 0.038 45.282 45.100 0.240 0.000 0.922 196 G HN 0.695 nan 8.290 nan 0.000 0.503 197 P HA -0.030 nan 4.420 nan 0.000 0.225 197 P C 1.553 178.922 177.300 0.115 0.000 1.148 197 P CA 0.736 63.945 63.100 0.182 0.000 0.779 197 P CB 0.079 31.876 31.700 0.163 0.000 0.780 198 L N -1.813 119.431 121.223 0.036 0.000 2.640 198 L HA 0.379 4.718 4.340 -0.001 0.000 0.230 198 L C 1.182 177.941 176.870 -0.185 0.000 1.123 198 L CA 0.267 55.080 54.840 -0.044 0.000 0.900 198 L CB -0.863 41.190 42.059 -0.011 0.000 1.146 198 L HN -0.010 nan 8.230 nan 0.000 0.484 199 G N 0.924 109.500 108.800 -0.373 0.000 2.338 199 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.296 199 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.296 199 G C 0.632 175.379 174.900 -0.256 0.000 1.040 199 G CA 0.196 44.883 45.100 -0.689 0.000 1.004 199 G HN 0.251 nan 8.290 nan 0.000 0.509 200 V N -2.912 116.934 119.914 -0.114 0.000 4.868 200 V HA -0.144 3.976 4.120 -0.001 0.000 0.274 200 V C 2.606 178.675 176.094 -0.042 0.000 0.450 200 V CA 2.491 64.767 62.300 -0.041 0.000 0.773 200 V CB -1.804 30.009 31.823 -0.016 0.000 0.704 200 V HN 2.662 nan 8.190 nan 0.000 1.326 201 G N -0.700 108.068 108.800 -0.052 0.000 2.253 201 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.251 201 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.251 201 G C 0.659 175.534 174.900 -0.042 0.000 0.998 201 G CA 0.868 45.946 45.100 -0.036 0.000 0.621 201 G HN 0.626 nan 8.290 nan 0.000 0.524 202 R N -0.096 120.369 120.500 -0.059 0.000 2.120 202 R HA 0.227 4.566 4.340 -0.001 0.000 0.234 202 R C 2.443 178.728 176.300 -0.026 0.000 1.123 202 R CA 1.310 57.385 56.100 -0.042 0.000 0.975 202 R CB -0.571 29.704 30.300 -0.043 0.000 0.866 202 R HN 0.448 nan 8.270 nan 0.000 0.446 203 L N 0.140 121.332 121.223 -0.051 0.000 2.376 203 L HA -0.014 4.325 4.340 -0.001 0.000 0.219 203 L C 1.666 178.536 176.870 0.000 0.000 1.133 203 L CA 1.208 56.034 54.840 -0.024 0.000 0.816 203 L CB -0.524 41.471 42.059 -0.107 0.000 0.933 203 L HN 0.153 nan 8.230 nan 0.000 0.449 204 L N -0.840 120.376 121.223 -0.011 0.000 2.265 204 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 204 L C 1.475 178.349 176.870 0.007 0.000 1.117 204 L CA 1.084 55.923 54.840 -0.002 0.000 0.782 204 L CB -0.304 41.752 42.059 -0.006 0.000 0.914 204 L HN 0.232 nan 8.230 nan 0.000 0.441 205 D N -1.784 118.622 120.400 0.009 0.000 2.395 205 D HA -0.023 4.616 4.640 -0.001 0.000 0.213 205 D C 0.579 176.881 176.300 0.003 0.000 1.110 205 D CA -0.269 53.731 54.000 -0.001 0.000 0.835 205 D CB 0.097 40.886 40.800 -0.019 0.000 0.965 205 D HN 0.246 nan 8.370 nan 0.000 0.505 206 H N 0.460 119.500 119.070 -0.050 0.000 2.929 206 H HA 0.071 4.626 4.556 -0.001 0.000 0.317 206 H C -1.270 174.031 175.328 -0.045 0.000 1.031 206 H CA -1.078 54.938 56.048 -0.053 0.000 1.466 206 H CB 1.302 31.019 29.762 -0.074 0.000 1.482 206 H HN -0.025 nan 8.280 nan 0.000 0.561 207 P HA -0.247 nan 4.420 nan 0.000 0.216 207 P C 0.958 178.332 177.300 0.123 0.000 1.150 207 P CA 1.905 65.007 63.100 0.004 0.000 0.843 207 P CB 0.055 31.708 31.700 -0.077 0.000 0.787 208 A N -0.311 122.703 122.820 0.324 0.000 1.930 208 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 208 A C 2.459 180.078 177.584 0.058 0.000 1.175 208 A CA 1.608 53.736 52.037 0.152 0.000 0.627 208 A CB -1.552 17.496 19.000 0.080 0.000 0.815 208 A HN 0.062 nan 8.150 nan 0.000 0.443 209 V N 0.669 120.615 119.914 0.052 0.000 2.307 209 V HA -0.237 3.883 4.120 -0.001 0.000 0.245 209 V C 3.040 179.149 176.094 0.025 0.000 1.045 209 V CA 2.456 64.752 62.300 -0.007 0.000 1.024 209 V CB -1.463 30.342 31.823 -0.030 0.000 0.651 209 V HN 0.838 nan 8.190 nan 0.000 0.449 210 T N -0.924 113.654 114.554 0.040 0.000 2.788 210 T HA -0.126 4.223 4.350 -0.001 0.000 0.268 210 T C 1.915 176.626 174.700 0.020 0.000 1.044 210 T CA 1.502 63.616 62.100 0.022 0.000 1.139 210 T CB -0.443 68.434 68.868 0.014 0.000 0.867 210 T HN 0.451 nan 8.240 nan 0.000 0.454 211 A N 1.545 124.382 122.820 0.028 0.000 1.902 211 A HA 0.148 4.468 4.320 -0.001 0.000 0.217 211 A C 2.405 180.008 177.584 0.031 0.000 1.181 211 A CA 1.369 53.419 52.037 0.022 0.000 0.623 211 A CB -0.787 18.227 19.000 0.024 0.000 0.818 211 A HN 0.598 nan 8.150 nan 0.000 0.443 212 I N -0.407 120.196 120.570 0.056 0.000 2.353 212 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 212 I C 2.935 179.141 176.117 0.149 0.000 1.119 212 I CA 0.846 62.216 61.300 0.118 0.000 1.417 212 I CB -0.298 37.781 38.000 0.132 0.000 1.078 212 I HN 0.354 nan 8.210 nan 0.000 0.421 213 A N 1.244 124.106 122.820 0.070 0.000 1.877 213 A HA -0.268 4.052 4.320 -0.001 0.000 0.216 213 A C 2.203 179.787 177.584 0.000 0.000 1.186 213 A CA 2.170 54.218 52.037 0.019 0.000 0.620 213 A CB -0.613 18.383 19.000 -0.008 0.000 0.822 213 A HN 0.522 nan 8.150 nan 0.000 0.443 214 E N 0.648 120.847 120.200 -0.002 0.000 2.150 214 E HA -0.004 4.346 4.350 -0.001 0.000 0.193 214 E C 1.747 178.324 176.600 -0.038 0.000 0.985 214 E CA 1.715 58.102 56.400 -0.020 0.000 0.814 214 E CB -0.569 29.121 29.700 -0.016 0.000 0.752 214 E HN 0.426 nan 8.360 nan 0.000 0.466 215 A N 0.228 123.021 122.820 -0.044 0.000 1.969 215 A HA -0.154 4.166 4.320 -0.001 0.000 0.218 215 A C 1.865 179.307 177.584 -0.237 0.000 1.169 215 A CA 1.563 53.519 52.037 -0.134 0.000 0.635 215 A CB -0.722 18.183 19.000 -0.159 0.000 0.810 215 A HN 0.457 nan 8.150 nan 0.000 0.445 216 H N -1.473 117.553 119.070 -0.074 0.000 2.575 216 H HA 0.215 4.770 4.556 -0.001 0.000 0.267 216 H C 1.522 176.738 175.328 -0.186 0.000 0.966 216 H CA 0.548 56.515 56.048 -0.134 0.000 1.165 216 H CB 0.141 29.757 29.762 -0.243 0.000 1.433 216 H HN 0.596 nan 8.280 nan 0.000 0.544 217 G N 2.051 110.816 108.800 -0.059 0.000 2.273 217 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.280 217 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.280 217 G C 0.084 174.901 174.900 -0.137 0.000 1.047 217 G CA 0.127 45.179 45.100 -0.079 0.000 0.869 217 G HN 0.164 nan 8.290 nan 0.000 0.502 218 R N -0.614 119.772 120.500 -0.191 0.000 2.919 218 R HA 0.731 5.071 4.340 -0.001 0.000 0.260 218 R C 0.812 177.025 176.300 -0.146 0.000 1.067 218 R CA -0.020 55.915 56.100 -0.275 0.000 1.003 218 R CB 0.436 30.339 30.300 -0.663 0.000 1.192 218 R HN 0.495 nan 8.270 nan 0.000 0.488 219 T N -2.076 112.415 114.554 -0.106 0.000 2.868 219 T HA 0.263 4.612 4.350 -0.001 0.000 0.292 219 T C 1.468 176.153 174.700 -0.025 0.000 1.028 219 T CA -0.007 62.066 62.100 -0.045 0.000 1.059 219 T CB 1.179 70.037 68.868 -0.016 0.000 0.991 219 T HN 0.544 nan 8.240 nan 0.000 0.531 220 A N 2.134 124.949 122.820 -0.008 0.000 1.917 220 A HA 0.082 4.401 4.320 -0.001 0.000 0.219 220 A C 2.680 180.276 177.584 0.020 0.000 1.182 220 A CA 2.091 54.131 52.037 0.005 0.000 0.633 220 A CB -1.578 17.424 19.000 0.003 0.000 0.819 220 A HN 1.318 nan 8.150 nan 0.000 0.448 221 A N -0.854 121.980 122.820 0.024 0.000 1.902 221 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 221 A C 2.120 179.746 177.584 0.070 0.000 1.181 221 A CA 1.748 53.811 52.037 0.043 0.000 0.623 221 A CB -0.619 18.406 19.000 0.042 0.000 0.818 221 A HN 0.667 nan 8.150 nan 0.000 0.443 222 Q N -0.570 119.275 119.800 0.074 0.000 2.096 222 Q HA -0.140 4.199 4.340 -0.001 0.000 0.204 222 Q C 2.155 178.306 176.000 0.251 0.000 0.982 222 Q CA 1.755 57.646 55.803 0.146 0.000 0.850 222 Q CB -0.413 28.392 28.738 0.111 0.000 0.901 222 Q HN 0.497 nan 8.270 nan 0.000 0.422 223 V N 1.059 121.083 119.914 0.183 0.000 2.295 223 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 223 V C 2.203 178.392 176.094 0.159 0.000 1.049 223 V CA 1.595 64.016 62.300 0.202 0.000 1.024 223 V CB -0.510 31.377 31.823 0.107 0.000 0.648 223 V HN 0.346 nan 8.190 nan 0.000 0.447 224 L N -0.858 120.427 121.223 0.104 0.000 2.042 224 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 224 L C 2.392 179.392 176.870 0.216 0.000 1.076 224 L CA 1.580 56.486 54.840 0.111 0.000 0.749 224 L CB -0.473 41.617 42.059 0.051 0.000 0.893 224 L HN 0.305 nan 8.230 nan 0.000 0.432 225 L N -0.913 120.396 121.223 0.143 0.000 2.027 225 L HA -0.202 4.137 4.340 -0.001 0.000 0.206 225 L C 2.782 179.673 176.870 0.034 0.000 1.074 225 L CA 0.931 55.830 54.840 0.097 0.000 0.745 225 L CB -0.476 41.614 42.059 0.052 0.000 0.898 225 L HN 0.202 nan 8.230 nan 0.000 0.433 226 R N -0.106 120.389 120.500 -0.009 0.000 2.081 226 R HA -0.243 4.096 4.340 -0.001 0.000 0.235 226 R C 2.062 178.340 176.300 -0.037 0.000 1.131 226 R CA 1.701 57.698 56.100 -0.172 0.000 0.960 226 R CB -0.859 29.207 30.300 -0.390 0.000 0.856 226 R HN 0.440 nan 8.270 nan 0.000 0.436 227 W N 0.122 121.365 121.300 -0.096 0.000 2.333 227 W HA -0.188 4.471 4.660 -0.001 0.000 0.316 227 W C 2.390 178.873 176.519 -0.059 0.000 1.215 227 W CA 2.177 59.483 57.345 -0.065 0.000 1.278 227 W CB -0.997 28.444 29.460 -0.033 0.000 1.154 227 W HN 0.117 nan 8.180 nan 0.000 0.486 228 S N 0.297 115.995 115.700 -0.003 0.000 2.370 228 S HA -0.244 4.226 4.470 -0.001 0.000 0.226 228 S C 1.889 176.345 174.600 -0.241 0.000 1.033 228 S CA 2.005 60.046 58.200 -0.265 0.000 1.011 228 S CB -0.604 62.615 63.200 0.031 0.000 0.852 228 S HN 0.353 nan 8.310 nan 0.000 0.457 229 I N 1.100 121.589 120.570 -0.136 0.000 2.208 229 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 229 I C 2.631 178.656 176.117 -0.153 0.000 1.097 229 I CA 1.409 62.639 61.300 -0.116 0.000 1.363 229 I CB -0.386 37.553 38.000 -0.101 0.000 1.051 229 I HN 0.382 nan 8.210 nan 0.000 0.413 230 Q N 0.297 119.982 119.800 -0.192 0.000 2.364 230 Q HA -0.070 4.270 4.340 -0.001 0.000 0.207 230 Q C 2.182 178.039 176.000 -0.239 0.000 0.970 230 Q CA 0.838 56.530 55.803 -0.185 0.000 0.888 230 Q CB 0.034 28.682 28.738 -0.150 0.000 0.951 230 Q HN 0.573 nan 8.270 nan 0.000 0.469 231 L N -0.944 120.057 121.223 -0.370 0.000 2.465 231 L HA -0.008 4.332 4.340 -0.001 0.000 0.224 231 L C 1.261 177.991 176.870 -0.234 0.000 1.145 231 L CA 0.751 55.365 54.840 -0.375 0.000 0.834 231 L CB -0.195 41.508 42.059 -0.594 0.000 0.944 231 L HN 0.456 nan 8.230 nan 0.000 0.451 232 G N -0.676 108.016 108.800 -0.181 0.000 2.159 232 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.227 232 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.227 232 G C 0.063 174.900 174.900 -0.105 0.000 0.986 232 G CA -0.300 44.728 45.100 -0.120 0.000 0.651 232 G HN 0.328 nan 8.290 nan 0.000 0.523 233 N N -0.024 118.598 118.700 -0.130 0.000 2.503 233 N HA 0.439 5.178 4.740 -0.001 0.000 0.267 233 N C 0.399 175.882 175.510 -0.046 0.000 1.214 233 N CA -0.137 52.856 53.050 -0.095 0.000 0.959 233 N CB 1.565 39.980 38.487 -0.119 0.000 1.142 233 N HN 0.100 nan 8.380 nan 0.000 0.455 234 V N 1.643 121.546 119.914 -0.019 0.000 2.498 234 V HA 0.235 4.355 4.120 -0.001 0.000 0.279 234 V C 0.092 176.210 176.094 0.040 0.000 1.048 234 V CA -0.520 61.791 62.300 0.018 0.000 0.967 234 V CB 1.267 33.101 31.823 0.020 0.000 0.988 234 V HN 0.291 nan 8.190 nan 0.000 0.473 235 V N 6.067 126.023 119.914 0.070 0.000 2.409 235 V HA 0.490 4.610 4.120 -0.001 0.000 0.291 235 V C -0.288 175.884 176.094 0.131 0.000 1.020 235 V CA -0.629 61.725 62.300 0.090 0.000 0.848 235 V CB 1.780 33.651 31.823 0.080 0.000 0.990 235 V HN 0.557 nan 8.190 nan 0.000 0.430 236 I N 3.296 123.950 120.570 0.140 0.000 2.321 236 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 236 I C 0.471 176.667 176.117 0.132 0.000 0.998 236 I CA 0.157 61.542 61.300 0.141 0.000 1.227 236 I CB 1.597 39.687 38.000 0.150 0.000 1.368 236 I HN 0.562 nan 8.210 nan 0.000 0.466 237 S N 6.871 122.629 115.700 0.097 0.000 2.525 237 S HA 0.468 4.938 4.470 -0.001 0.000 0.278 237 S C 0.343 174.952 174.600 0.015 0.000 1.234 237 S CA -0.745 57.495 58.200 0.067 0.000 1.058 237 S CB 1.012 64.251 63.200 0.066 0.000 0.983 237 S HN 0.440 nan 8.310 nan 0.000 0.495 238 R N 1.410 121.927 120.500 0.028 0.000 2.784 238 R HA 0.247 4.586 4.340 -0.001 0.000 0.266 238 R C 0.178 176.455 176.300 -0.039 0.000 1.044 238 R CA -0.210 55.886 56.100 -0.007 0.000 1.151 238 R CB 0.126 30.429 30.300 0.005 0.000 1.037 238 R HN 0.492 nan 8.270 nan 0.000 0.478 239 S N 0.186 115.850 115.700 -0.059 0.000 2.592 239 S HA 0.635 5.104 4.470 -0.001 0.000 0.271 239 S C -0.019 174.560 174.600 -0.036 0.000 1.326 239 S CA -0.061 58.103 58.200 -0.061 0.000 1.024 239 S CB 1.518 64.677 63.200 -0.068 0.000 0.921 239 S HN 0.793 nan 8.310 nan 0.000 0.527 240 A N 1.598 124.403 122.820 -0.024 0.000 2.325 240 A HA 0.506 4.825 4.320 -0.001 0.000 0.293 240 A C -1.511 176.069 177.584 -0.006 0.000 0.966 240 A CA -0.606 51.422 52.037 -0.015 0.000 0.541 240 A CB -0.192 18.787 19.000 -0.034 0.000 1.523 240 A HN 1.248 nan 8.150 nan 0.000 0.597 241 N N -1.392 117.312 118.700 0.007 0.000 2.504 241 N HA 0.656 5.396 4.740 -0.001 0.000 0.268 241 N C -2.644 172.882 175.510 0.027 0.000 1.184 241 N CA -0.999 52.058 53.050 0.012 0.000 0.875 241 N CB 2.023 40.517 38.487 0.012 0.000 1.630 241 N HN 0.114 nan 8.380 nan 0.000 0.486 242 P HA -0.259 nan 4.420 nan 0.000 0.219 242 P C 1.329 178.660 177.300 0.053 0.000 1.158 242 P CA 3.171 66.297 63.100 0.043 0.000 0.895 242 P CB -0.013 31.708 31.700 0.034 0.000 0.792 243 E N -0.355 119.870 120.200 0.041 0.000 2.047 243 E HA -0.225 4.124 4.350 -0.001 0.000 0.191 243 E C 2.263 178.894 176.600 0.051 0.000 0.987 243 E CA 2.222 58.647 56.400 0.042 0.000 0.799 243 E CB -1.733 27.984 29.700 0.029 0.000 0.752 243 E HN 0.319 nan 8.360 nan 0.000 0.449 244 R N 0.314 120.843 120.500 0.049 0.000 2.090 244 R HA 0.219 4.559 4.340 -0.001 0.000 0.228 244 R C 2.535 178.891 176.300 0.093 0.000 1.110 244 R CA 1.281 57.415 56.100 0.058 0.000 0.973 244 R CB -1.060 29.265 30.300 0.042 0.000 0.869 244 R HN 0.586 nan 8.270 nan 0.000 0.440 245 I N 0.789 121.423 120.570 0.107 0.000 2.163 245 I HA -0.277 3.893 4.170 -0.001 0.000 0.243 245 I C 3.078 179.358 176.117 0.272 0.000 1.085 245 I CA 1.561 62.977 61.300 0.193 0.000 1.347 245 I CB -0.332 37.755 38.000 0.145 0.000 1.044 245 I HN 0.464 nan 8.210 nan 0.000 0.408 246 A N -0.550 122.371 122.820 0.168 0.000 1.902 246 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 246 A C 2.473 180.114 177.584 0.096 0.000 1.181 246 A CA 2.167 54.277 52.037 0.122 0.000 0.623 246 A CB -0.823 18.228 19.000 0.084 0.000 0.818 246 A HN 0.399 nan 8.150 nan 0.000 0.443 247 S N 0.177 115.931 115.700 0.089 0.000 2.356 247 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 247 S C 1.957 176.605 174.600 0.081 0.000 1.032 247 S CA 1.689 59.930 58.200 0.069 0.000 1.005 247 S CB -0.565 62.668 63.200 0.055 0.000 0.867 247 S HN 0.654 nan 8.310 nan 0.000 0.449 248 N N 1.307 120.078 118.700 0.118 0.000 2.223 248 N HA -0.065 4.674 4.740 -0.001 0.000 0.185 248 N C 1.536 177.107 175.510 0.102 0.000 1.016 248 N CA 0.842 53.973 53.050 0.135 0.000 0.863 248 N CB -0.689 37.921 38.487 0.205 0.000 0.983 248 N HN 0.347 nan 8.380 nan 0.000 0.429 249 L N 1.175 122.443 121.223 0.075 0.000 2.201 249 L HA -0.027 4.313 4.340 -0.001 0.000 0.212 249 L C 0.286 177.163 176.870 0.011 0.000 1.105 249 L CA 1.274 56.067 54.840 -0.078 0.000 0.775 249 L CB -0.432 41.454 42.059 -0.287 0.000 0.913 249 L HN -0.081 nan 8.230 nan 0.000 0.440 250 D N -0.619 119.802 120.400 0.036 0.000 2.801 250 D HA 0.059 4.698 4.640 -0.001 0.000 0.232 250 D C 0.750 177.080 176.300 0.050 0.000 1.128 250 D CA 0.405 54.448 54.000 0.071 0.000 1.003 250 D CB -0.095 40.751 40.800 0.075 0.000 1.110 250 D HN 0.191 nan 8.370 nan 0.000 0.477 251 V N -1.234 118.563 119.914 -0.196 0.000 3.070 251 V HA 0.366 4.485 4.120 -0.001 0.000 0.345 251 V C 0.403 176.023 176.094 -0.790 0.000 1.403 251 V CA -0.382 61.685 62.300 -0.387 0.000 1.155 251 V CB -0.992 30.529 31.823 -0.502 0.000 1.140 251 V HN 0.049 nan 8.190 nan 0.000 0.505 252 F N 1.133 121.061 119.950 -0.036 0.000 2.688 252 F HA 0.621 5.148 4.527 -0.001 0.000 0.310 252 F C 1.986 177.773 175.800 -0.021 0.000 1.098 252 F CA 0.347 58.298 58.000 -0.080 0.000 1.228 252 F CB 0.653 39.616 39.000 -0.061 0.000 1.042 252 F HN 0.255 nan 8.300 nan 0.000 0.557 253 G N -0.008 108.901 108.800 0.181 0.000 3.233 253 G HA2 0.287 4.246 3.960 -0.001 0.000 0.234 253 G HA3 0.287 4.246 3.960 -0.001 0.000 0.234 253 G C -0.103 174.966 174.900 0.282 0.000 1.137 253 G CA 0.092 45.316 45.100 0.208 0.000 0.763 253 G HN 0.276 nan 8.290 nan 0.000 0.549 254 F N -2.825 117.122 119.950 -0.005 0.000 2.686 254 F HA 0.853 5.380 4.527 -0.001 0.000 0.311 254 F C -0.568 175.192 175.800 -0.067 0.000 1.128 254 F CA -1.146 56.841 58.000 -0.021 0.000 0.946 254 F CB 0.991 39.959 39.000 -0.054 0.000 1.336 254 F HN 0.081 nan 8.300 nan 0.000 0.457 255 E N 1.977 122.111 120.200 -0.111 0.000 2.317 255 E HA 0.706 5.055 4.350 -0.001 0.000 0.270 255 E C -1.770 174.797 176.600 -0.054 0.000 0.885 255 E CA -1.103 55.174 56.400 -0.206 0.000 0.760 255 E CB 2.207 31.865 29.700 -0.069 0.000 1.227 255 E HN 0.874 nan 8.360 nan 0.000 0.434 256 L N 1.963 123.136 121.223 -0.082 0.000 2.371 256 L HA 0.511 4.850 4.340 -0.001 0.000 0.272 256 L C 1.374 178.318 176.870 0.125 0.000 1.124 256 L CA -0.742 54.146 54.840 0.080 0.000 0.816 256 L CB 1.580 43.689 42.059 0.083 0.000 1.129 256 L HN 0.911 nan 8.230 nan 0.000 0.448 257 T N -0.697 113.970 114.554 0.188 0.000 2.766 257 T HA 0.272 4.622 4.350 -0.001 0.000 0.295 257 T C 1.240 175.997 174.700 0.095 0.000 1.024 257 T CA -0.109 62.066 62.100 0.125 0.000 1.018 257 T CB 1.366 70.304 68.868 0.117 0.000 1.002 257 T HN 0.658 nan 8.240 nan 0.000 0.532 258 A N 0.684 123.544 122.820 0.067 0.000 1.883 258 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 258 A C 2.050 179.673 177.584 0.066 0.000 1.186 258 A CA 2.243 54.313 52.037 0.056 0.000 0.624 258 A CB -1.407 17.616 19.000 0.039 0.000 0.822 258 A HN 1.025 nan 8.150 nan 0.000 0.444 259 D N -0.760 119.678 120.400 0.063 0.000 2.117 259 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 259 D C 1.924 178.268 176.300 0.074 0.000 0.987 259 D CA 1.605 55.640 54.000 0.060 0.000 0.829 259 D CB -0.155 40.673 40.800 0.048 0.000 0.961 259 D HN 0.634 nan 8.370 nan 0.000 0.460 260 E N -0.890 119.369 120.200 0.098 0.000 2.077 260 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 260 E C 2.084 178.762 176.600 0.131 0.000 0.989 260 E CA 0.719 57.189 56.400 0.117 0.000 0.800 260 E CB -0.003 29.800 29.700 0.173 0.000 0.746 260 E HN 0.324 nan 8.360 nan 0.000 0.452 261 M N 0.541 120.233 119.600 0.153 0.000 2.117 261 M HA -0.171 4.308 4.480 -0.001 0.000 0.262 261 M C 2.253 178.666 176.300 0.189 0.000 1.065 261 M CA 1.456 56.886 55.300 0.216 0.000 1.114 261 M CB -0.878 31.809 32.600 0.145 0.000 1.361 261 M HN 0.152 nan 8.290 nan 0.000 0.408 262 E N -0.263 120.006 120.200 0.115 0.000 2.077 262 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 262 E C 1.680 178.322 176.600 0.070 0.000 0.989 262 E CA 1.900 58.352 56.400 0.088 0.000 0.800 262 E CB 0.121 29.856 29.700 0.059 0.000 0.746 262 E HN 0.420 nan 8.360 nan 0.000 0.452 263 T N 1.648 116.233 114.554 0.052 0.000 2.652 263 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 263 T C 1.922 176.599 174.700 -0.038 0.000 1.039 263 T CA 1.471 63.580 62.100 0.015 0.000 1.153 263 T CB -0.241 68.635 68.868 0.014 0.000 0.863 263 T HN 0.169 nan 8.240 nan 0.000 0.428 264 L N 1.047 122.230 121.223 -0.067 0.000 2.093 264 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 264 L C 2.456 179.231 176.870 -0.158 0.000 1.085 264 L CA 0.837 55.503 54.840 -0.289 0.000 0.755 264 L CB -0.586 41.135 42.059 -0.564 0.000 0.904 264 L HN 0.200 nan 8.230 nan 0.000 0.435 265 N N 0.446 119.245 118.700 0.166 0.000 2.364 265 N HA -0.114 4.626 4.740 -0.001 0.000 0.183 265 N C 1.682 177.250 175.510 0.097 0.000 1.022 265 N CA 1.349 54.544 53.050 0.242 0.000 0.883 265 N CB -0.306 38.321 38.487 0.234 0.000 0.965 265 N HN 0.342 nan 8.380 nan 0.000 0.438 266 G N -0.376 108.444 108.800 0.035 0.000 3.042 266 G HA2 0.079 4.039 3.960 -0.001 0.000 0.212 266 G HA3 0.079 4.039 3.960 -0.001 0.000 0.212 266 G C 1.360 176.256 174.900 -0.006 0.000 1.166 266 G CA -0.201 44.910 45.100 0.018 0.000 0.767 266 G HN 0.209 nan 8.290 nan 0.000 0.546 267 L N -0.286 120.903 121.223 -0.055 0.000 2.313 267 L HA 0.167 4.507 4.340 -0.001 0.000 0.214 267 L C 1.041 177.896 176.870 -0.026 0.000 1.119 267 L CA 0.285 55.080 54.840 -0.075 0.000 0.809 267 L CB -0.037 41.880 42.059 -0.237 0.000 0.933 267 L HN 0.113 nan 8.230 nan 0.000 0.449 268 D N 0.000 120.395 120.400 -0.009 0.000 6.856 268 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 268 D CA 0.000 54.007 54.000 0.011 0.000 0.868 268 D CB 0.000 40.810 40.800 0.017 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683