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 2hyi_1_I DATA FIRST_RESID 22 DATA SEQUENCE DMTKVEFETS EEVDVTPTFD TMGLREDLLR GIYAYGFEKP SAIQQRAIKQ DATA SEQUENCE IIKGRDVIAQ SQSGTGKTAT FSISVLQCLD IQVRETQALI LAPTRELAVQ DATA SEQUENCE IQKGLLALGD YMNVQCHACI GGTNVGEDIR KLDYGQHVVA GTPGRVFDMI DATA SEQUENCE RRRSLRTRAI KMLVLDEADE MLNKGFKEQI YDVYRYLPPA TQVVLISATL DATA SEQUENCE PHEILEMTNK FMTDPIRILV KRDELTLEGI KQFFVAVERE EWKFDTLCDL DATA SEQUENCE YDTLTITQAV IFCNTKRKVD WLTEKMREAN FTVSSMHGDM PQKERESIMK DATA SEQUENCE EFRSGASRVL ISTDVWARGL DVPQVSLIIN YDLPNNRELY IHRIGRSGRY DATA SEQUENCE GRKGVAINFV KNDDIRILRD IEQYYSTQID EMPMNVADLI LE 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.295 176.300 -0.008 0.000 2.045 22 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 22 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 23 M N -0.408 119.204 119.600 0.019 0.000 1.969 23 M HA 0.147 4.627 4.480 -0.000 0.000 0.407 23 M C 0.887 177.284 176.300 0.163 0.000 0.823 23 M CA 1.154 56.486 55.300 0.053 0.000 1.155 23 M CB 0.323 32.956 32.600 0.055 0.000 2.327 23 M HN 0.493 nan 8.290 nan 0.000 0.799 24 T N -2.608 112.013 114.554 0.112 0.000 3.065 24 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 24 T C 1.085 175.764 174.700 -0.035 0.000 1.099 24 T CA 0.438 62.602 62.100 0.107 0.000 1.063 24 T CB -0.057 68.832 68.868 0.034 0.000 0.948 24 T HN 0.359 nan 8.240 nan 0.000 0.506 25 K N 1.139 121.533 120.400 -0.010 0.000 2.564 25 K HA 0.380 4.700 4.320 -0.000 0.000 0.205 25 K C -0.622 175.964 176.600 -0.024 0.000 1.053 25 K CA -0.255 55.991 56.287 -0.068 0.000 1.072 25 K CB 1.326 33.794 32.500 -0.054 0.000 0.822 25 K HN 0.183 nan 8.250 nan 0.000 0.497 26 V N 2.504 122.442 119.914 0.041 0.000 2.614 26 V HA 0.035 4.155 4.120 -0.000 0.000 0.291 26 V C 0.488 176.529 176.094 -0.089 0.000 1.049 26 V CA -0.200 62.022 62.300 -0.130 0.000 1.038 26 V CB 1.069 32.625 31.823 -0.445 0.000 0.980 26 V HN 0.189 nan 8.190 nan 0.000 0.481 27 E N 4.289 124.401 120.200 -0.146 0.000 1.936 27 E HA 0.277 4.627 4.350 -0.000 0.000 0.267 27 E C -0.555 175.985 176.600 -0.099 0.000 1.076 27 E CA -0.190 56.182 56.400 -0.047 0.000 0.870 27 E CB 0.330 30.016 29.700 -0.022 0.000 1.093 27 E HN 0.428 nan 8.360 nan 0.000 0.411 28 F N 1.500 121.476 119.950 0.044 0.000 2.518 28 F HA 0.108 4.635 4.527 -0.000 0.000 0.359 28 F C 1.291 177.094 175.800 0.005 0.000 1.118 28 F CA 0.517 58.511 58.000 -0.010 0.000 1.287 28 F CB 0.700 39.660 39.000 -0.066 0.000 1.132 28 F HN 0.228 nan 8.300 nan 0.000 0.587 29 E N -0.246 120.075 120.200 0.202 0.000 2.446 29 E HA 0.304 4.654 4.350 -0.000 0.000 0.276 29 E C -1.100 175.555 176.600 0.093 0.000 0.969 29 E CA -1.047 55.420 56.400 0.113 0.000 0.800 29 E CB 1.936 31.674 29.700 0.064 0.000 1.341 29 E HN 0.380 nan 8.360 nan 0.000 0.460 30 T N 1.360 115.951 114.554 0.060 0.000 2.901 30 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 30 T C -0.029 174.695 174.700 0.040 0.000 1.012 30 T CA -0.146 61.980 62.100 0.045 0.000 1.135 30 T CB 0.579 69.466 68.868 0.032 0.000 0.936 30 T HN 0.296 nan 8.240 nan 0.000 0.539 31 S N 2.551 118.274 115.700 0.038 0.000 2.563 31 S HA -0.050 4.420 4.470 -0.000 0.000 0.294 31 S C 1.570 176.185 174.600 0.024 0.000 1.279 31 S CA -0.324 57.896 58.200 0.032 0.000 1.069 31 S CB 0.408 63.626 63.200 0.030 0.000 0.828 31 S HN 0.868 nan 8.310 nan 0.000 0.497 32 E N 2.200 122.413 120.200 0.021 0.000 2.209 32 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 32 E C 1.693 178.302 176.600 0.014 0.000 0.993 32 E CA 1.331 57.741 56.400 0.016 0.000 0.819 32 E CB 0.055 29.762 29.700 0.013 0.000 0.745 32 E HN 0.869 nan 8.360 nan 0.000 0.477 33 E N -0.014 120.195 120.200 0.016 0.000 2.478 33 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 33 E C 0.386 176.995 176.600 0.016 0.000 1.045 33 E CA -0.039 56.370 56.400 0.015 0.000 0.868 33 E CB 0.269 29.978 29.700 0.016 0.000 0.885 33 E HN -0.021 nan 8.360 nan 0.000 0.505 34 V N 3.750 123.675 119.914 0.017 0.000 2.655 34 V HA 0.016 4.136 4.120 -0.000 0.000 0.300 34 V C 0.056 176.158 176.094 0.013 0.000 1.044 34 V CA 0.460 62.770 62.300 0.017 0.000 1.095 34 V CB 0.545 32.379 31.823 0.019 0.000 0.952 34 V HN 0.384 nan 8.190 nan 0.000 0.485 35 D N 3.412 123.819 120.400 0.011 0.000 2.592 35 D HA 0.552 5.192 4.640 -0.000 0.000 0.263 35 D C -0.961 175.341 176.300 0.003 0.000 1.132 35 D CA -0.734 53.271 54.000 0.007 0.000 0.996 35 D CB 1.895 42.700 40.800 0.008 0.000 1.442 35 D HN 0.208 nan 8.370 nan 0.000 0.486 36 V N 0.215 120.127 119.914 -0.002 0.000 2.398 36 V HA 0.590 4.710 4.120 -0.000 0.000 0.286 36 V C 0.087 176.173 176.094 -0.013 0.000 1.026 36 V CA -0.591 61.703 62.300 -0.011 0.000 0.868 36 V CB 1.188 33.002 31.823 -0.016 0.000 0.982 36 V HN 0.822 nan 8.190 nan 0.000 0.443 37 T N 2.861 117.402 114.554 -0.021 0.000 2.893 37 T HA 0.374 4.724 4.350 -0.000 0.000 0.324 37 T C -1.308 173.360 174.700 -0.053 0.000 1.082 37 T CA -1.864 60.223 62.100 -0.022 0.000 0.983 37 T CB 1.727 70.591 68.868 -0.008 0.000 1.005 37 T HN 0.514 nan 8.240 nan 0.000 0.475 38 P HA -0.021 nan 4.420 nan 0.000 0.222 38 P C 0.557 177.791 177.300 -0.109 0.000 1.147 38 P CA 0.883 63.940 63.100 -0.070 0.000 0.790 38 P CB 0.021 31.698 31.700 -0.038 0.000 0.780 39 T N -5.524 108.975 114.554 -0.091 0.000 2.896 39 T HA 0.421 4.771 4.350 -0.000 0.000 0.297 39 T C 0.460 175.121 174.700 -0.065 0.000 1.108 39 T CA -0.667 61.377 62.100 -0.093 0.000 1.004 39 T CB 0.707 69.594 68.868 0.032 0.000 1.159 39 T HN -0.305 nan 8.240 nan 0.000 0.499 40 F N 1.498 121.520 119.950 0.120 0.000 2.234 40 F HA 0.040 4.566 4.527 -0.000 0.000 0.299 40 F C 2.286 178.121 175.800 0.058 0.000 1.087 40 F CA 1.412 59.459 58.000 0.078 0.000 1.340 40 F CB -0.339 38.699 39.000 0.062 0.000 1.031 40 F HN 0.764 nan 8.300 nan 0.000 0.500 41 D N -1.152 119.428 120.400 0.300 0.000 2.363 41 D HA -0.071 4.569 4.640 -0.000 0.000 0.226 41 D C 1.179 177.555 176.300 0.126 0.000 1.020 41 D CA 1.130 55.257 54.000 0.211 0.000 0.892 41 D CB -1.230 39.722 40.800 0.254 0.000 0.900 41 D HN 0.334 nan 8.370 nan 0.000 0.531 42 T N -3.244 111.370 114.554 0.100 0.000 3.174 42 T HA 0.302 4.652 4.350 -0.000 0.000 0.269 42 T C 1.286 176.019 174.700 0.055 0.000 1.017 42 T CA -0.468 61.670 62.100 0.063 0.000 0.899 42 T CB -0.265 68.628 68.868 0.042 0.000 1.077 42 T HN 0.016 nan 8.240 nan 0.000 0.552 43 M N 1.250 120.894 119.600 0.073 0.000 2.495 43 M HA 0.323 4.803 4.480 -0.000 0.000 0.237 43 M C 1.555 177.889 176.300 0.056 0.000 1.131 43 M CA 0.167 55.508 55.300 0.068 0.000 1.032 43 M CB 0.163 32.825 32.600 0.103 0.000 1.513 43 M HN 0.510 nan 8.290 nan 0.000 0.488 44 G N 2.265 111.095 108.800 0.050 0.000 2.273 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.280 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.280 44 G C -0.119 174.800 174.900 0.032 0.000 1.047 44 G CA -0.029 45.093 45.100 0.038 0.000 0.869 44 G HN 0.425 nan 8.290 nan 0.000 0.502 45 L N -0.387 120.855 121.223 0.032 0.000 2.399 45 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 45 L C 1.590 178.459 176.870 -0.001 0.000 1.114 45 L CA -1.177 53.671 54.840 0.013 0.000 0.804 45 L CB 0.702 42.763 42.059 0.003 0.000 1.146 45 L HN 0.500 nan 8.230 nan 0.000 0.451 46 R N 0.619 121.113 120.500 -0.010 0.000 2.590 46 R HA 0.006 4.346 4.340 -0.000 0.000 0.274 46 R C 0.689 176.973 176.300 -0.027 0.000 1.061 46 R CA -0.301 55.791 56.100 -0.013 0.000 1.081 46 R CB 0.652 30.944 30.300 -0.014 0.000 0.984 46 R HN 0.726 nan 8.270 nan 0.000 0.448 47 E N 1.732 121.918 120.200 -0.023 0.000 2.097 47 E HA -0.289 4.060 4.350 -0.000 0.000 0.196 47 E C 0.656 177.223 176.600 -0.054 0.000 1.000 47 E CA 1.841 58.221 56.400 -0.034 0.000 0.804 47 E CB 0.044 29.729 29.700 -0.027 0.000 0.740 47 E HN 0.717 nan 8.360 nan 0.000 0.454 48 D N 0.297 120.673 120.400 -0.039 0.000 2.182 48 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 48 D C 1.937 178.244 176.300 0.012 0.000 0.986 48 D CA 0.717 54.709 54.000 -0.015 0.000 0.847 48 D CB -0.084 40.727 40.800 0.017 0.000 0.942 48 D HN 0.226 nan 8.370 nan 0.000 0.467 49 L N 0.491 121.692 121.223 -0.037 0.000 2.068 49 L HA -0.021 4.319 4.340 -0.000 0.000 0.204 49 L C 2.112 178.890 176.870 -0.153 0.000 1.076 49 L CA 1.030 55.824 54.840 -0.077 0.000 0.753 49 L CB -0.760 41.252 42.059 -0.079 0.000 0.910 49 L HN -0.058 nan 8.230 nan 0.000 0.439 50 L N -0.129 120.987 121.223 -0.180 0.000 2.043 50 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 50 L C 2.668 179.281 176.870 -0.428 0.000 1.075 50 L CA 1.796 56.421 54.840 -0.358 0.000 0.752 50 L CB -0.538 41.377 42.059 -0.240 0.000 0.891 50 L HN 0.251 nan 8.230 nan 0.000 0.432 51 R N -1.012 119.394 120.500 -0.158 0.000 2.092 51 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 51 R C 2.221 178.601 176.300 0.132 0.000 1.119 51 R CA 1.021 57.103 56.100 -0.030 0.000 0.970 51 R CB -0.824 29.357 30.300 -0.200 0.000 0.864 51 R HN 0.564 nan 8.270 nan 0.000 0.440 52 G N 1.119 110.006 108.800 0.145 0.000 2.408 52 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 52 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 52 G C 1.436 176.257 174.900 -0.131 0.000 1.150 52 G CA 0.475 45.618 45.100 0.071 0.000 0.776 52 G HN 0.135 nan 8.290 nan 0.000 0.542 53 I N -0.385 120.013 120.570 -0.288 0.000 2.142 53 I HA -0.191 3.979 4.170 -0.000 0.000 0.240 53 I C 2.488 178.443 176.117 -0.271 0.000 1.078 53 I CA 1.096 62.116 61.300 -0.467 0.000 1.343 53 I CB -0.379 37.191 38.000 -0.716 0.000 1.046 53 I HN 0.094 nan 8.210 nan 0.000 0.405 54 Y N 0.975 121.196 120.300 -0.132 0.000 2.181 54 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 54 Y C 2.687 178.573 175.900 -0.023 0.000 1.146 54 Y CA 0.805 58.878 58.100 -0.046 0.000 1.164 54 Y CB -1.279 37.178 38.460 -0.005 0.000 0.982 54 Y HN 0.134 nan 8.280 nan 0.000 0.515 55 A N -1.234 121.692 122.820 0.176 0.000 2.015 55 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 55 A C 2.012 179.623 177.584 0.045 0.000 1.163 55 A CA 1.198 53.315 52.037 0.133 0.000 0.646 55 A CB -1.173 17.965 19.000 0.230 0.000 0.806 55 A HN 0.517 nan 8.150 nan 0.000 0.448 56 Y N -0.209 119.971 120.300 -0.200 0.000 2.373 56 Y HA 0.195 4.744 4.550 -0.000 0.000 0.293 56 Y C 1.777 177.520 175.900 -0.260 0.000 1.129 56 Y CA 1.135 59.033 58.100 -0.336 0.000 1.226 56 Y CB 0.024 38.087 38.460 -0.661 0.000 1.000 56 Y HN 0.441 nan 8.280 nan 0.000 0.549 57 G N -2.170 106.545 108.800 -0.141 0.000 2.260 57 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.179 57 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.179 57 G C -0.040 174.980 174.900 0.199 0.000 1.002 57 G CA -0.269 44.806 45.100 -0.041 0.000 0.677 57 G HN 0.052 nan 8.290 nan 0.000 0.486 58 F N 1.661 121.624 119.950 0.021 0.000 2.459 58 F HA 0.560 5.087 4.527 -0.000 0.000 0.346 58 F C 1.416 177.352 175.800 0.227 0.000 1.128 58 F CA -0.198 57.847 58.000 0.076 0.000 1.268 58 F CB 0.937 39.922 39.000 -0.025 0.000 1.161 58 F HN 0.244 nan 8.300 nan 0.000 0.583 59 E N 0.559 121.052 120.200 0.487 0.000 2.378 59 E HA 0.120 4.470 4.350 -0.000 0.000 0.200 59 E C -0.011 176.880 176.600 0.485 0.000 0.882 59 E CA -0.049 56.592 56.400 0.402 0.000 1.061 59 E CB 0.727 30.554 29.700 0.212 0.000 1.049 59 E HN 0.358 nan 8.360 nan 0.000 0.494 60 K N 1.589 122.199 120.400 0.351 0.000 2.375 60 K HA 0.344 4.664 4.320 -0.000 0.000 0.249 60 K C -2.747 173.799 176.600 -0.092 0.000 0.942 60 K CA -2.545 53.800 56.287 0.096 0.000 0.806 60 K CB 1.992 34.525 32.500 0.055 0.000 1.227 60 K HN -0.131 nan 8.250 nan 0.000 0.430 61 P HA 0.052 nan 4.420 nan 0.000 0.282 61 P C -0.600 176.604 177.300 -0.159 0.000 1.249 61 P CA -0.376 62.376 63.100 -0.580 0.000 0.806 61 P CB 1.386 32.531 31.700 -0.925 0.000 0.984 62 S N 1.542 117.233 115.700 -0.016 0.000 2.606 62 S HA 0.253 4.723 4.470 -0.000 0.000 0.257 62 S C 1.644 176.218 174.600 -0.043 0.000 1.327 62 S CA 0.062 58.265 58.200 0.006 0.000 0.984 62 S CB 0.035 63.273 63.200 0.063 0.000 0.941 62 S HN 0.535 nan 8.310 nan 0.000 0.576 63 A N 0.552 123.342 122.820 -0.050 0.000 1.940 63 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 63 A C 2.012 179.582 177.584 -0.024 0.000 1.176 63 A CA 1.581 53.592 52.037 -0.043 0.000 0.631 63 A CB -0.951 18.023 19.000 -0.044 0.000 0.814 63 A HN 0.860 nan 8.150 nan 0.000 0.446 64 I N -0.109 120.456 120.570 -0.010 0.000 2.406 64 I HA -0.182 3.988 4.170 -0.000 0.000 0.249 64 I C 2.326 178.457 176.117 0.023 0.000 1.122 64 I CA 1.509 62.816 61.300 0.012 0.000 1.431 64 I CB -0.407 37.609 38.000 0.026 0.000 1.087 64 I HN 0.437 nan 8.210 nan 0.000 0.424 65 Q N -0.439 119.373 119.800 0.021 0.000 2.167 65 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 65 Q C 2.047 178.045 176.000 -0.004 0.000 0.970 65 Q CA 1.255 57.080 55.803 0.037 0.000 0.855 65 Q CB -0.263 28.516 28.738 0.068 0.000 0.911 65 Q HN 0.612 nan 8.270 nan 0.000 0.438 66 Q N 0.002 119.774 119.800 -0.046 0.000 2.369 66 Q HA -0.048 4.292 4.340 -0.000 0.000 0.206 66 Q C 1.536 177.524 176.000 -0.020 0.000 0.963 66 Q CA 0.785 56.553 55.803 -0.059 0.000 0.894 66 Q CB 0.271 28.965 28.738 -0.073 0.000 0.965 66 Q HN 0.269 nan 8.270 nan 0.000 0.475 67 R N -1.341 119.158 120.500 -0.001 0.000 2.194 67 R HA 0.226 4.565 4.340 -0.000 0.000 0.194 67 R C 1.840 178.157 176.300 0.027 0.000 0.985 67 R CA 0.722 56.828 56.100 0.011 0.000 1.104 67 R CB 0.180 30.486 30.300 0.010 0.000 1.092 67 R HN 0.037 nan 8.270 nan 0.000 0.555 68 A N 1.063 123.906 122.820 0.039 0.000 1.984 68 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 68 A C 1.994 179.618 177.584 0.067 0.000 1.173 68 A CA 0.497 52.567 52.037 0.055 0.000 0.673 68 A CB -0.236 18.805 19.000 0.069 0.000 0.830 68 A HN 0.094 nan 8.150 nan 0.000 0.453 69 I N -0.050 120.563 120.570 0.071 0.000 2.208 69 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 69 I C 2.506 178.664 176.117 0.068 0.000 1.097 69 I CA 1.897 63.248 61.300 0.083 0.000 1.363 69 I CB -0.248 37.813 38.000 0.102 0.000 1.051 69 I HN 0.379 nan 8.210 nan 0.000 0.413 70 K N 0.588 121.020 120.400 0.054 0.000 2.057 70 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 70 K C 2.264 178.890 176.600 0.044 0.000 1.049 70 K CA 1.312 57.626 56.287 0.045 0.000 0.931 70 K CB 0.070 32.590 32.500 0.034 0.000 0.714 70 K HN 0.224 nan 8.250 nan 0.000 0.440 71 Q N 0.556 120.382 119.800 0.044 0.000 2.079 71 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 71 Q C 2.178 178.207 176.000 0.049 0.000 0.974 71 Q CA 1.303 57.131 55.803 0.043 0.000 0.840 71 Q CB -0.163 28.599 28.738 0.041 0.000 0.898 71 Q HN 0.465 nan 8.270 nan 0.000 0.430 72 I N 0.173 120.779 120.570 0.060 0.000 2.493 72 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 72 I C 2.127 178.279 176.117 0.059 0.000 1.160 72 I CA 0.720 62.059 61.300 0.066 0.000 1.445 72 I CB -0.206 37.848 38.000 0.090 0.000 1.086 72 I HN 0.106 nan 8.210 nan 0.000 0.433 73 I N 0.649 121.252 120.570 0.055 0.000 2.286 73 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 73 I C 2.267 178.407 176.117 0.039 0.000 1.104 73 I CA 1.196 62.525 61.300 0.047 0.000 1.397 73 I CB -0.265 37.762 38.000 0.046 0.000 1.072 73 I HN 0.095 nan 8.210 nan 0.000 0.417 74 K N 0.727 121.149 120.400 0.038 0.000 2.519 74 K HA -0.089 4.231 4.320 -0.000 0.000 0.196 74 K C 1.346 177.965 176.600 0.032 0.000 1.041 74 K CA 0.820 57.127 56.287 0.032 0.000 0.954 74 K CB -0.115 32.403 32.500 0.031 0.000 0.774 74 K HN 0.562 nan 8.250 nan 0.000 0.480 75 G N 1.143 109.965 108.800 0.036 0.000 2.176 75 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 75 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 75 G C 0.004 174.927 174.900 0.037 0.000 0.979 75 G CA -0.188 44.934 45.100 0.035 0.000 0.641 75 G HN 0.112 nan 8.290 nan 0.000 0.530 76 R N 0.967 121.490 120.500 0.037 0.000 2.694 76 R HA 0.301 4.641 4.340 -0.000 0.000 0.268 76 R C -0.275 176.051 176.300 0.043 0.000 1.061 76 R CA -0.266 55.856 56.100 0.037 0.000 1.133 76 R CB 0.074 30.394 30.300 0.034 0.000 1.020 76 R HN 0.234 nan 8.270 nan 0.000 0.475 77 D N 0.673 121.099 120.400 0.044 0.000 2.351 77 D HA 0.212 4.852 4.640 -0.000 0.000 0.251 77 D C -0.574 175.751 176.300 0.042 0.000 1.137 77 D CA 0.022 54.053 54.000 0.052 0.000 0.879 77 D CB 1.032 41.865 40.800 0.054 0.000 1.181 77 D HN -0.001 nan 8.370 nan 0.000 0.448 78 V N 3.895 123.837 119.914 0.047 0.000 2.656 78 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 78 V C 0.068 176.183 176.094 0.035 0.000 1.051 78 V CA -0.770 61.554 62.300 0.040 0.000 0.893 78 V CB 1.947 33.801 31.823 0.051 0.000 0.999 78 V HN 0.376 nan 8.190 nan 0.000 0.426 79 I N 4.045 124.626 120.570 0.019 0.000 2.405 79 I HA 0.694 4.864 4.170 -0.000 0.000 0.280 79 I C 0.189 176.315 176.117 0.015 0.000 1.027 79 I CA -0.341 60.961 61.300 0.004 0.000 1.161 79 I CB 1.484 39.458 38.000 -0.044 0.000 1.300 79 I HN 0.692 nan 8.210 nan 0.000 0.463 80 A N 6.382 129.224 122.820 0.037 0.000 2.342 80 A HA 0.723 5.042 4.320 -0.000 0.000 0.323 80 A C -0.757 176.858 177.584 0.051 0.000 1.125 80 A CA -0.481 51.585 52.037 0.049 0.000 0.785 80 A CB 1.628 20.673 19.000 0.075 0.000 1.221 80 A HN 0.696 nan 8.150 nan 0.000 0.463 81 Q N 1.167 120.992 119.800 0.040 0.000 2.375 81 Q HA 0.710 5.050 4.340 -0.000 0.000 0.271 81 Q C -1.178 174.842 176.000 0.033 0.000 1.074 81 Q CA -0.408 55.419 55.803 0.041 0.000 0.808 81 Q CB 1.918 30.674 28.738 0.030 0.000 1.327 81 Q HN 0.814 nan 8.270 nan 0.000 0.441 82 S N 1.638 117.356 115.700 0.030 0.000 2.547 82 S HA 0.305 4.775 4.470 -0.000 0.000 0.270 82 S C -1.643 172.951 174.600 -0.009 0.000 1.150 82 S CA -0.637 57.569 58.200 0.010 0.000 0.850 82 S CB 1.657 64.868 63.200 0.017 0.000 1.118 82 S HN 0.691 nan 8.310 nan 0.000 0.461 83 Q N 1.510 121.288 119.800 -0.035 0.000 2.479 83 Q HA 0.303 4.643 4.340 -0.000 0.000 0.267 83 Q C 0.135 176.101 176.000 -0.056 0.000 1.071 83 Q CA 0.414 56.179 55.803 -0.064 0.000 0.935 83 Q CB 0.256 28.947 28.738 -0.077 0.000 1.295 83 Q HN 0.619 nan 8.270 nan 0.000 0.476 84 S N 1.027 116.678 115.700 -0.083 0.000 2.573 84 S HA 0.241 4.711 4.470 -0.000 0.000 0.297 84 S C 1.057 175.653 174.600 -0.006 0.000 1.280 84 S CA 0.407 58.580 58.200 -0.045 0.000 1.061 84 S CB -0.077 63.081 63.200 -0.070 0.000 0.812 84 S HN 0.960 nan 8.310 nan 0.000 0.500 85 G N 2.337 111.163 108.800 0.044 0.000 2.283 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.280 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.280 85 G C 0.474 175.434 174.900 0.099 0.000 1.029 85 G CA 0.572 45.723 45.100 0.085 0.000 0.840 85 G HN 1.076 nan 8.290 nan 0.000 0.505 86 T N -3.019 111.567 114.554 0.052 0.000 3.186 86 T HA 0.497 4.847 4.350 -0.000 0.000 0.257 86 T C 1.733 176.515 174.700 0.137 0.000 1.029 86 T CA 0.812 62.920 62.100 0.014 0.000 0.916 86 T CB 0.625 69.451 68.868 -0.070 0.000 1.041 86 T HN 2.065 nan 8.240 nan 0.000 0.562 87 G N 1.837 110.728 108.800 0.152 0.000 2.142 87 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.225 87 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.225 87 G C 0.709 175.626 174.900 0.029 0.000 1.015 87 G CA 0.254 45.399 45.100 0.075 0.000 0.716 87 G HN 0.534 nan 8.290 nan 0.000 0.508 88 K N -0.680 119.743 120.400 0.038 0.000 2.057 88 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 88 K C 2.588 179.145 176.600 -0.071 0.000 1.050 88 K CA 1.710 58.026 56.287 0.049 0.000 0.935 88 K CB -0.226 32.340 32.500 0.110 0.000 0.715 88 K HN 0.320 nan 8.250 nan 0.000 0.439 89 T N 0.975 115.428 114.554 -0.168 0.000 2.833 89 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 89 T C 1.883 176.075 174.700 -0.847 0.000 1.054 89 T CA 1.344 63.065 62.100 -0.631 0.000 1.135 89 T CB -0.144 68.566 68.868 -0.263 0.000 0.869 89 T HN 0.328 nan 8.240 nan 0.000 0.466 90 A N 0.979 123.605 122.820 -0.322 0.000 1.968 90 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 90 A C 2.507 180.012 177.584 -0.133 0.000 1.169 90 A CA 1.601 53.544 52.037 -0.157 0.000 0.638 90 A CB -0.982 18.112 19.000 0.157 0.000 0.812 90 A HN 0.440 nan 8.150 nan 0.000 0.446 91 T N 0.464 114.963 114.554 -0.091 0.000 2.759 91 T HA -0.168 4.182 4.350 -0.000 0.000 0.269 91 T C 1.470 176.212 174.700 0.069 0.000 1.042 91 T CA 1.954 64.071 62.100 0.029 0.000 1.140 91 T CB -0.480 68.433 68.868 0.074 0.000 0.864 91 T HN 0.775 nan 8.240 nan 0.000 0.455 92 F N 0.730 120.713 119.950 0.055 0.000 2.446 92 F HA 0.405 4.932 4.527 -0.000 0.000 0.292 92 F C 2.282 178.096 175.800 0.023 0.000 1.096 92 F CA -0.083 57.939 58.000 0.037 0.000 1.438 92 F CB -0.887 38.130 39.000 0.029 0.000 1.107 92 F HN -0.083 nan 8.300 nan 0.000 0.546 93 S N 1.604 117.198 115.700 -0.177 0.000 2.382 93 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 93 S C 2.105 176.687 174.600 -0.030 0.000 1.027 93 S CA 1.578 59.738 58.200 -0.067 0.000 0.991 93 S CB -0.536 62.511 63.200 -0.256 0.000 0.823 93 S HN 0.421 nan 8.310 nan 0.000 0.469 94 I N 1.142 121.688 120.570 -0.040 0.000 2.252 94 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 94 I C 2.358 178.490 176.117 0.026 0.000 1.102 94 I CA 0.852 62.141 61.300 -0.018 0.000 1.385 94 I CB -0.367 37.647 38.000 0.023 0.000 1.064 94 I HN 0.211 nan 8.210 nan 0.000 0.414 95 S N 0.376 116.118 115.700 0.071 0.000 2.368 95 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 95 S C 2.101 176.746 174.600 0.075 0.000 1.030 95 S CA 1.096 59.346 58.200 0.083 0.000 0.999 95 S CB -0.267 63.002 63.200 0.115 0.000 0.844 95 S HN 0.209 nan 8.310 nan 0.000 0.459 96 V N 2.127 122.099 119.914 0.097 0.000 2.295 96 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 96 V C 2.166 178.284 176.094 0.041 0.000 1.049 96 V CA 1.508 63.857 62.300 0.082 0.000 1.024 96 V CB -0.677 31.216 31.823 0.118 0.000 0.648 96 V HN 0.421 nan 8.190 nan 0.000 0.447 97 L N -0.351 120.882 121.223 0.016 0.000 2.083 97 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 97 L C 2.629 179.489 176.870 -0.017 0.000 1.083 97 L CA 1.586 56.414 54.840 -0.020 0.000 0.752 97 L CB -0.592 41.433 42.059 -0.056 0.000 0.899 97 L HN 0.361 nan 8.230 nan 0.000 0.433 98 Q N -0.166 119.633 119.800 -0.002 0.000 2.170 98 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 98 Q C 1.941 177.947 176.000 0.011 0.000 0.976 98 Q CA 1.777 57.582 55.803 0.003 0.000 0.858 98 Q CB -0.364 28.384 28.738 0.017 0.000 0.907 98 Q HN 0.528 nan 8.270 nan 0.000 0.433 99 C N 0.123 119.435 119.300 0.020 0.000 2.697 99 C HA 0.363 4.823 4.460 -0.000 0.000 0.267 99 C C 0.539 175.544 174.990 0.025 0.000 1.278 99 C CA -0.741 58.292 59.018 0.025 0.000 1.708 99 C CB -1.204 26.556 27.740 0.033 0.000 1.860 99 C HN 0.346 nan 8.230 nan 0.000 0.589 100 L N 1.563 122.797 121.223 0.018 0.000 2.417 100 L HA 0.253 4.593 4.340 -0.000 0.000 0.268 100 L C 0.185 177.071 176.870 0.027 0.000 1.158 100 L CA 0.424 55.281 54.840 0.028 0.000 0.819 100 L CB 0.392 42.451 42.059 0.000 0.000 1.112 100 L HN 0.144 nan 8.230 nan 0.000 0.458 101 D N 2.877 123.314 120.400 0.061 0.000 2.477 101 D HA 0.141 4.781 4.640 -0.000 0.000 0.239 101 D C 1.056 177.425 176.300 0.113 0.000 1.102 101 D CA -0.443 53.593 54.000 0.060 0.000 0.901 101 D CB 0.934 41.765 40.800 0.052 0.000 1.026 101 D HN 0.280 nan 8.370 nan 0.000 0.515 102 I N 2.164 122.773 120.570 0.064 0.000 2.423 102 I HA -0.255 3.915 4.170 -0.000 0.000 0.254 102 I C 2.110 178.357 176.117 0.216 0.000 1.151 102 I CA 0.949 62.307 61.300 0.098 0.000 1.421 102 I CB -0.639 37.330 38.000 -0.051 0.000 1.079 102 I HN 0.460 nan 8.210 nan 0.000 0.431 103 Q N 0.600 120.463 119.800 0.105 0.000 2.096 103 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 103 Q C 1.021 177.054 176.000 0.054 0.000 0.982 103 Q CA 0.827 56.671 55.803 0.068 0.000 0.850 103 Q CB -0.733 28.026 28.738 0.036 0.000 0.901 103 Q HN 0.354 nan 8.270 nan 0.000 0.422 104 V N 2.953 122.901 119.914 0.057 0.000 2.338 104 V HA 0.114 4.234 4.120 -0.000 0.000 0.255 104 V C 0.899 176.968 176.094 -0.041 0.000 1.082 104 V CA -0.049 62.256 62.300 0.009 0.000 0.951 104 V CB 0.144 31.977 31.823 0.015 0.000 1.102 104 V HN 0.141 nan 8.190 nan 0.000 0.489 105 R N 4.012 124.430 120.500 -0.136 0.000 4.860 105 R HA 0.175 4.515 4.340 -0.000 0.000 0.191 105 R C -0.092 176.041 176.300 -0.279 0.000 1.936 105 R CA 0.133 56.017 56.100 -0.360 0.000 1.609 105 R CB -0.040 30.068 30.300 -0.321 0.000 1.392 105 R HN 0.729 nan 8.270 nan 0.000 0.844 106 E N -0.097 119.989 120.200 -0.189 0.000 2.266 106 E HA 0.161 4.511 4.350 -0.000 0.000 0.268 106 E C -0.784 175.775 176.600 -0.068 0.000 0.879 106 E CA -0.832 55.502 56.400 -0.110 0.000 0.762 106 E CB 2.065 31.727 29.700 -0.064 0.000 1.199 106 E HN 0.092 nan 8.360 nan 0.000 0.422 107 T N 2.844 117.375 114.554 -0.040 0.000 2.778 107 T HA -0.054 4.296 4.350 -0.000 0.000 0.282 107 T C 0.739 175.449 174.700 0.015 0.000 0.983 107 T CA 0.756 62.857 62.100 0.003 0.000 1.193 107 T CB 0.100 68.972 68.868 0.008 0.000 0.938 107 T HN 0.454 nan 8.240 nan 0.000 0.523 108 Q N 1.082 120.907 119.800 0.042 0.000 2.246 108 Q HA 0.439 4.779 4.340 -0.000 0.000 0.222 108 Q C 0.429 176.450 176.000 0.035 0.000 0.851 108 Q CA -0.173 55.654 55.803 0.039 0.000 0.945 108 Q CB 0.890 29.664 28.738 0.059 0.000 1.122 108 Q HN 0.752 nan 8.270 nan 0.000 0.508 109 A N 1.046 123.889 122.820 0.039 0.000 2.517 109 A HA 0.618 4.938 4.320 -0.000 0.000 0.297 109 A C -2.022 175.573 177.584 0.019 0.000 1.050 109 A CA -0.581 51.473 52.037 0.028 0.000 0.694 109 A CB 1.357 20.383 19.000 0.043 0.000 1.277 109 A HN 0.130 nan 8.150 nan 0.000 0.400 110 L N 2.738 123.959 121.223 -0.004 0.000 2.333 110 L HA 0.796 5.136 4.340 -0.000 0.000 0.280 110 L C -1.255 175.583 176.870 -0.053 0.000 1.004 110 L CA -0.324 54.507 54.840 -0.015 0.000 0.820 110 L CB 1.214 43.265 42.059 -0.013 0.000 1.247 110 L HN 0.587 nan 8.230 nan 0.000 0.416 111 I N 6.127 126.661 120.570 -0.060 0.000 2.389 111 I HA 0.388 4.558 4.170 -0.000 0.000 0.288 111 I C -0.839 175.209 176.117 -0.114 0.000 0.999 111 I CA -0.465 60.759 61.300 -0.127 0.000 1.129 111 I CB 1.499 39.446 38.000 -0.088 0.000 1.288 111 I HN 0.424 nan 8.210 nan 0.000 0.444 112 L N 6.000 127.131 121.223 -0.154 0.000 2.317 112 L HA 0.848 5.188 4.340 -0.000 0.000 0.281 112 L C -0.005 176.754 176.870 -0.185 0.000 1.024 112 L CA -0.523 54.230 54.840 -0.145 0.000 0.810 112 L CB 1.772 43.747 42.059 -0.141 0.000 1.240 112 L HN 0.669 nan 8.230 nan 0.000 0.427 113 A N 4.109 126.823 122.820 -0.177 0.000 2.413 113 A HA 0.747 5.067 4.320 -0.000 0.000 0.307 113 A C -2.177 175.235 177.584 -0.288 0.000 1.087 113 A CA -1.342 50.578 52.037 -0.194 0.000 0.750 113 A CB 1.573 20.511 19.000 -0.104 0.000 1.296 113 A HN 0.540 nan 8.150 nan 0.000 0.423 114 P HA -0.018 nan 4.420 nan 0.000 0.226 114 P C 0.558 177.823 177.300 -0.059 0.000 1.153 114 P CA 1.599 64.440 63.100 -0.432 0.000 0.777 114 P CB 0.036 31.542 31.700 -0.323 0.000 0.794 115 T N -4.684 109.837 114.554 -0.054 0.000 2.896 115 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 115 T C 1.032 175.720 174.700 -0.020 0.000 1.108 115 T CA -0.926 61.176 62.100 0.004 0.000 1.004 115 T CB 2.281 71.142 68.868 -0.012 0.000 1.159 115 T HN -0.207 nan 8.240 nan 0.000 0.499 116 R N 0.392 120.892 120.500 0.000 0.000 2.073 116 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 116 R C 2.058 178.336 176.300 -0.035 0.000 1.134 116 R CA 1.756 57.848 56.100 -0.013 0.000 0.952 116 R CB -0.385 29.918 30.300 0.004 0.000 0.850 116 R HN 0.685 nan 8.270 nan 0.000 0.433 117 E N 0.888 121.059 120.200 -0.048 0.000 2.097 117 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 117 E C 1.772 178.318 176.600 -0.091 0.000 1.000 117 E CA 0.953 57.308 56.400 -0.074 0.000 0.804 117 E CB -0.295 29.326 29.700 -0.131 0.000 0.740 117 E HN 0.100 nan 8.360 nan 0.000 0.454 118 L N 0.280 121.440 121.223 -0.105 0.000 2.083 118 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 118 L C 1.996 178.841 176.870 -0.042 0.000 1.083 118 L CA 1.992 56.782 54.840 -0.084 0.000 0.752 118 L CB -0.909 41.099 42.059 -0.086 0.000 0.899 118 L HN 0.115 nan 8.230 nan 0.000 0.433 119 A N -1.143 121.649 122.820 -0.046 0.000 1.877 119 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 119 A C 2.273 179.836 177.584 -0.036 0.000 1.186 119 A CA 2.039 54.053 52.037 -0.038 0.000 0.620 119 A CB -1.127 17.841 19.000 -0.054 0.000 0.822 119 A HN 0.278 nan 8.150 nan 0.000 0.443 120 V N 0.161 120.048 119.914 -0.044 0.000 2.407 120 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 120 V C 2.727 178.807 176.094 -0.025 0.000 1.055 120 V CA 2.322 64.598 62.300 -0.040 0.000 1.049 120 V CB -0.768 31.035 31.823 -0.033 0.000 0.662 120 V HN 0.795 nan 8.190 nan 0.000 0.455 121 Q N -0.322 119.464 119.800 -0.022 0.000 2.119 121 Q HA -0.173 4.167 4.340 -0.000 0.000 0.201 121 Q C 2.205 178.201 176.000 -0.006 0.000 0.972 121 Q CA 1.790 57.586 55.803 -0.012 0.000 0.847 121 Q CB -0.126 28.599 28.738 -0.022 0.000 0.903 121 Q HN 0.648 nan 8.270 nan 0.000 0.433 122 I N 0.644 121.218 120.570 0.008 0.000 2.315 122 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 122 I C 2.719 178.841 176.117 0.008 0.000 1.117 122 I CA 1.201 62.522 61.300 0.035 0.000 1.404 122 I CB -0.402 37.675 38.000 0.129 0.000 1.071 122 I HN 0.413 nan 8.210 nan 0.000 0.419 123 Q N 1.457 121.254 119.800 -0.004 0.000 2.020 123 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 123 Q C 2.134 178.113 176.000 -0.035 0.000 0.982 123 Q CA 1.508 57.300 55.803 -0.017 0.000 0.838 123 Q CB 0.083 28.801 28.738 -0.032 0.000 0.899 123 Q HN 0.314 nan 8.270 nan 0.000 0.423 124 K N -0.011 120.369 120.400 -0.034 0.000 2.103 124 K HA -0.112 4.207 4.320 -0.000 0.000 0.207 124 K C 2.096 178.644 176.600 -0.086 0.000 1.048 124 K CA 1.294 57.556 56.287 -0.041 0.000 0.930 124 K CB -0.916 31.576 32.500 -0.012 0.000 0.716 124 K HN 0.436 nan 8.250 nan 0.000 0.444 125 G N 1.534 110.274 108.800 -0.100 0.000 2.418 125 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 125 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 125 G C 1.731 176.460 174.900 -0.284 0.000 1.158 125 G CA 0.498 45.469 45.100 -0.215 0.000 0.771 125 G HN 0.156 nan 8.290 nan 0.000 0.545 126 L N -0.186 120.936 121.223 -0.168 0.000 2.017 126 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 126 L C 2.928 179.701 176.870 -0.161 0.000 1.073 126 L CA 0.635 55.388 54.840 -0.145 0.000 0.745 126 L CB -0.321 41.706 42.059 -0.054 0.000 0.894 126 L HN 0.186 nan 8.230 nan 0.000 0.432 127 L N -0.794 120.352 121.223 -0.129 0.000 2.046 127 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 127 L C 2.813 179.575 176.870 -0.180 0.000 1.077 127 L CA 1.197 55.964 54.840 -0.122 0.000 0.747 127 L CB -0.728 41.283 42.059 -0.079 0.000 0.896 127 L HN 0.266 nan 8.230 nan 0.000 0.432 128 A N 0.192 122.878 122.820 -0.224 0.000 1.855 128 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 128 A C 2.220 179.579 177.584 -0.374 0.000 1.191 128 A CA 1.388 53.264 52.037 -0.268 0.000 0.613 128 A CB -0.788 18.048 19.000 -0.272 0.000 0.829 128 A HN 0.340 nan 8.150 nan 0.000 0.442 129 L N -0.800 120.121 121.223 -0.502 0.000 2.131 129 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 129 L C 2.170 178.874 176.870 -0.277 0.000 1.092 129 L CA 0.999 55.567 54.840 -0.453 0.000 0.759 129 L CB -0.392 41.387 42.059 -0.467 0.000 0.903 129 L HN 0.512 nan 8.230 nan 0.000 0.435 130 G N -1.821 106.840 108.800 -0.231 0.000 3.707 130 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.286 130 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.286 130 G C 0.709 175.504 174.900 -0.175 0.000 1.112 130 G CA -0.188 44.812 45.100 -0.166 0.000 0.861 130 G HN 0.118 nan 8.290 nan 0.000 0.534 131 D N 0.606 120.846 120.400 -0.265 0.000 2.149 131 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 131 D C 1.278 177.387 176.300 -0.319 0.000 0.990 131 D CA 0.949 54.747 54.000 -0.337 0.000 0.839 131 D CB 0.077 40.576 40.800 -0.502 0.000 0.948 131 D HN 0.395 nan 8.370 nan 0.000 0.460 132 Y N -0.725 119.532 120.300 -0.072 0.000 2.490 132 Y HA 0.237 4.787 4.550 -0.000 0.000 0.281 132 Y C 1.991 177.854 175.900 -0.061 0.000 1.174 132 Y CA 0.308 58.374 58.100 -0.057 0.000 1.295 132 Y CB -0.181 38.247 38.460 -0.054 0.000 1.062 132 Y HN 0.011 nan 8.280 nan 0.000 0.522 133 M N -0.946 118.669 119.600 0.025 0.000 2.465 133 M HA 0.069 4.549 4.480 -0.000 0.000 0.249 133 M C 0.456 176.719 176.300 -0.061 0.000 1.130 133 M CA 0.286 55.570 55.300 -0.026 0.000 1.067 133 M CB 0.158 32.715 32.600 -0.073 0.000 1.394 133 M HN 0.167 nan 8.290 nan 0.000 0.483 134 N N 0.881 119.547 118.700 -0.056 0.000 2.740 134 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 134 N C -1.136 174.325 175.510 -0.082 0.000 1.062 134 N CA 0.084 53.109 53.050 -0.043 0.000 0.704 134 N CB -1.078 37.409 38.487 0.001 0.000 0.968 134 N HN 0.106 nan 8.380 nan 0.000 0.547 135 V N 0.830 120.660 119.914 -0.140 0.000 2.775 135 V HA 0.178 4.298 4.120 -0.000 0.000 0.299 135 V C 0.666 176.762 176.094 0.003 0.000 1.062 135 V CA 0.043 62.207 62.300 -0.226 0.000 1.063 135 V CB 1.553 33.263 31.823 -0.189 0.000 0.994 135 V HN 0.234 nan 8.190 nan 0.000 0.483 136 Q N 2.734 122.694 119.800 0.266 0.000 2.372 136 Q HA 0.390 4.730 4.340 -0.000 0.000 0.259 136 Q C -0.657 175.486 176.000 0.237 0.000 0.993 136 Q CA -0.087 55.894 55.803 0.296 0.000 0.854 136 Q CB 1.572 30.538 28.738 0.380 0.000 1.231 136 Q HN 0.819 nan 8.270 nan 0.000 0.462 137 C N 3.476 122.857 119.300 0.135 0.000 2.408 137 C HA 0.669 5.129 4.460 -0.000 0.000 0.321 137 C C -0.793 174.283 174.990 0.144 0.000 1.245 137 C CA -0.344 58.746 59.018 0.119 0.000 1.523 137 C CB 0.803 28.579 27.740 0.059 0.000 2.178 137 C HN 0.949 nan 8.230 nan 0.000 0.488 138 H N 2.919 122.006 119.070 0.028 0.000 2.679 138 H HA 0.721 5.277 4.556 -0.000 0.000 0.367 138 H C -0.464 174.870 175.328 0.010 0.000 1.162 138 H CA 0.194 56.249 56.048 0.013 0.000 1.181 138 H CB 1.899 31.669 29.762 0.013 0.000 1.693 138 H HN 0.924 nan 8.280 nan 0.000 0.538 139 A N 3.199 125.580 122.820 -0.731 0.000 2.258 139 A HA 0.422 4.742 4.320 -0.000 0.000 0.316 139 A C -0.657 176.512 177.584 -0.693 0.000 1.279 139 A CA -0.566 51.163 52.037 -0.514 0.000 0.876 139 A CB -0.207 18.636 19.000 -0.260 0.000 1.170 139 A HN 0.766 nan 8.150 nan 0.000 0.520 140 C N 4.874 123.964 119.300 -0.351 0.000 2.146 140 C HA 0.548 5.008 4.460 -0.000 0.000 0.338 140 C C 0.351 175.293 174.990 -0.080 0.000 1.074 140 C CA -0.390 58.532 59.018 -0.161 0.000 1.527 140 C CB -2.413 25.302 27.740 -0.041 0.000 1.915 140 C HN 0.683 nan 8.230 nan 0.000 0.453 141 I N 0.313 120.844 120.570 -0.065 0.000 3.002 141 I HA 0.895 5.065 4.170 -0.000 0.000 0.310 141 I C 0.575 176.695 176.117 0.004 0.000 1.087 141 I CA -0.607 60.679 61.300 -0.023 0.000 1.017 141 I CB 1.335 39.316 38.000 -0.032 0.000 1.226 141 I HN 0.453 nan 8.210 nan 0.000 0.443 142 G N 0.688 109.500 108.800 0.020 0.000 2.616 142 G HA2 0.447 4.407 3.960 -0.000 0.000 0.268 142 G HA3 0.447 4.407 3.960 -0.000 0.000 0.268 142 G C 0.846 175.759 174.900 0.022 0.000 1.213 142 G CA -0.140 44.977 45.100 0.027 0.000 0.926 142 G HN 1.716 nan 8.290 nan 0.000 0.523 143 G N -1.504 107.309 108.800 0.023 0.000 2.267 143 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.257 143 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.257 143 G C 0.774 175.685 174.900 0.018 0.000 0.998 143 G CA 1.595 46.707 45.100 0.020 0.000 0.620 143 G HN 1.808 nan 8.290 nan 0.000 0.529 144 T N -1.014 113.552 114.554 0.019 0.000 2.918 144 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 144 T C 0.244 174.959 174.700 0.025 0.000 1.001 144 T CA -0.098 62.016 62.100 0.023 0.000 1.041 144 T CB 1.764 70.649 68.868 0.027 0.000 1.028 144 T HN 0.385 nan 8.240 nan 0.000 0.511 145 N N 1.306 120.021 118.700 0.025 0.000 2.440 145 N HA -0.043 4.697 4.740 -0.000 0.000 0.265 145 N C 1.277 176.802 175.510 0.024 0.000 1.239 145 N CA 0.039 53.101 53.050 0.020 0.000 0.909 145 N CB 0.765 39.262 38.487 0.016 0.000 1.066 145 N HN 0.507 nan 8.380 nan 0.000 0.474 146 V N 4.367 124.291 119.914 0.017 0.000 2.407 146 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 146 V C 2.347 178.446 176.094 0.008 0.000 1.055 146 V CA 2.194 64.502 62.300 0.015 0.000 1.049 146 V CB -0.940 30.886 31.823 0.005 0.000 0.662 146 V HN 0.828 nan 8.190 nan 0.000 0.455 147 G N -0.269 108.532 108.800 0.003 0.000 2.421 147 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.216 147 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.216 147 G C 1.508 176.402 174.900 -0.010 0.000 1.171 147 G CA 1.004 46.100 45.100 -0.005 0.000 0.775 147 G HN 0.511 nan 8.290 nan 0.000 0.543 148 E N 0.775 120.973 120.200 -0.004 0.000 2.110 148 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 148 E C 2.050 178.634 176.600 -0.026 0.000 0.988 148 E CA 1.122 57.514 56.400 -0.014 0.000 0.804 148 E CB -0.379 29.323 29.700 0.004 0.000 0.745 148 E HN 0.346 nan 8.360 nan 0.000 0.458 149 D N -0.244 120.170 120.400 0.024 0.000 2.117 149 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 149 D C 1.962 178.250 176.300 -0.020 0.000 0.987 149 D CA 1.080 55.124 54.000 0.074 0.000 0.829 149 D CB -0.028 40.847 40.800 0.124 0.000 0.961 149 D HN 0.309 nan 8.370 nan 0.000 0.460 150 I N 0.197 120.754 120.570 -0.021 0.000 2.252 150 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 150 I C 2.807 178.891 176.117 -0.054 0.000 1.102 150 I CA 0.525 61.804 61.300 -0.035 0.000 1.385 150 I CB -0.237 37.747 38.000 -0.026 0.000 1.064 150 I HN -0.071 nan 8.210 nan 0.000 0.414 151 R N 1.250 121.716 120.500 -0.057 0.000 2.073 151 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 151 R C 2.369 178.625 176.300 -0.073 0.000 1.134 151 R CA 1.401 57.471 56.100 -0.050 0.000 0.952 151 R CB 0.026 30.299 30.300 -0.045 0.000 0.850 151 R HN 0.122 nan 8.270 nan 0.000 0.433 152 K N 0.691 120.981 120.400 -0.183 0.000 2.032 152 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 152 K C 2.141 178.633 176.600 -0.180 0.000 1.048 152 K CA 1.318 57.434 56.287 -0.285 0.000 0.927 152 K CB -0.515 31.546 32.500 -0.732 0.000 0.712 152 K HN 0.299 nan 8.250 nan 0.000 0.441 153 L N 1.154 122.265 121.223 -0.186 0.000 2.131 153 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 153 L C 1.882 178.733 176.870 -0.032 0.000 1.092 153 L CA 1.068 55.863 54.840 -0.075 0.000 0.759 153 L CB -0.353 41.682 42.059 -0.041 0.000 0.903 153 L HN 0.111 nan 8.230 nan 0.000 0.435 154 D N -1.029 119.357 120.400 -0.023 0.000 2.183 154 D HA -0.212 4.428 4.640 -0.000 0.000 0.203 154 D C 1.882 178.181 176.300 -0.001 0.000 0.969 154 D CA 1.002 54.992 54.000 -0.016 0.000 0.842 154 D CB -0.090 40.703 40.800 -0.013 0.000 0.957 154 D HN 0.313 nan 8.370 nan 0.000 0.484 155 Y N 1.114 121.361 120.300 -0.089 0.000 2.274 155 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 155 Y C 0.821 176.668 175.900 -0.088 0.000 1.145 155 Y CA 1.618 59.670 58.100 -0.080 0.000 1.203 155 Y CB 0.211 38.621 38.460 -0.082 0.000 0.984 155 Y HN 0.032 nan 8.280 nan 0.000 0.533 156 G N 1.509 110.317 108.800 0.014 0.000 3.435 156 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.683 156 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.683 156 G C -1.685 173.205 174.900 -0.016 0.000 1.189 156 G CA -0.718 44.329 45.100 -0.089 0.000 1.069 156 G HN 0.173 nan 8.290 nan 0.000 0.508 157 Q N 1.604 121.380 119.800 -0.040 0.000 2.327 157 Q HA 0.435 4.775 4.340 -0.000 0.000 0.270 157 Q C 0.965 176.953 176.000 -0.021 0.000 1.022 157 Q CA -0.778 55.036 55.803 0.019 0.000 0.773 157 Q CB 1.373 30.165 28.738 0.089 0.000 1.251 157 Q HN 0.782 nan 8.270 nan 0.000 0.457 158 H N 0.090 119.191 119.070 0.052 0.000 2.387 158 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 158 H C 0.448 175.797 175.328 0.034 0.000 1.090 158 H CA 1.031 57.100 56.048 0.034 0.000 1.332 158 H CB 0.515 30.294 29.762 0.028 0.000 1.386 158 H HN 0.173 nan 8.280 nan 0.000 0.516 159 V N 0.603 120.622 119.914 0.175 0.000 2.709 159 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 159 V C -0.728 175.423 176.094 0.095 0.000 1.062 159 V CA -0.933 61.434 62.300 0.111 0.000 0.901 159 V CB 2.892 34.773 31.823 0.095 0.000 1.003 159 V HN -0.120 nan 8.190 nan 0.000 0.425 160 V N 2.948 122.901 119.914 0.066 0.000 2.531 160 V HA 0.871 4.991 4.120 -0.000 0.000 0.301 160 V C 0.058 176.160 176.094 0.013 0.000 1.034 160 V CA -0.399 61.932 62.300 0.052 0.000 0.865 160 V CB 1.844 33.701 31.823 0.056 0.000 0.995 160 V HN 1.063 nan 8.190 nan 0.000 0.424 161 A N 3.416 126.226 122.820 -0.016 0.000 2.355 161 A HA 1.035 5.355 4.320 -0.000 0.000 0.317 161 A C 0.079 177.625 177.584 -0.064 0.000 1.094 161 A CA 0.109 52.130 52.037 -0.028 0.000 0.764 161 A CB 1.749 20.747 19.000 -0.003 0.000 1.230 161 A HN 1.397 nan 8.150 nan 0.000 0.448 162 G N -0.052 108.713 108.800 -0.058 0.000 2.488 162 G HA2 0.621 4.581 3.960 -0.000 0.000 0.301 162 G HA3 0.621 4.581 3.960 -0.000 0.000 0.301 162 G C -0.594 174.276 174.900 -0.051 0.000 1.339 162 G CA 0.185 45.249 45.100 -0.060 0.000 0.803 162 G HN 1.253 nan 8.290 nan 0.000 0.482 163 T N -0.598 113.940 114.554 -0.026 0.000 2.928 163 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 163 T C -1.788 172.936 174.700 0.040 0.000 1.008 163 T CA -1.457 60.641 62.100 -0.004 0.000 1.057 163 T CB 2.249 71.142 68.868 0.041 0.000 1.018 163 T HN 0.134 nan 8.240 nan 0.000 0.493 164 P HA -0.127 nan 4.420 nan 0.000 0.216 164 P C 1.885 179.271 177.300 0.144 0.000 1.157 164 P CA 1.603 64.770 63.100 0.112 0.000 0.880 164 P CB -0.411 31.398 31.700 0.181 0.000 0.791 165 G N -0.172 108.718 108.800 0.150 0.000 2.628 165 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 165 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 165 G C 1.826 176.799 174.900 0.121 0.000 1.240 165 G CA 1.442 46.622 45.100 0.133 0.000 0.792 165 G HN 0.176 nan 8.290 nan 0.000 0.593 166 R N -0.078 120.471 120.500 0.080 0.000 2.115 166 R HA 0.066 4.406 4.340 -0.000 0.000 0.230 166 R C 2.676 179.003 176.300 0.045 0.000 1.111 166 R CA 1.162 57.292 56.100 0.051 0.000 0.976 166 R CB -0.793 29.526 30.300 0.032 0.000 0.870 166 R HN 0.269 nan 8.270 nan 0.000 0.445 167 V N 0.427 120.377 119.914 0.060 0.000 2.343 167 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 167 V C 1.979 178.111 176.094 0.064 0.000 1.051 167 V CA 1.890 64.220 62.300 0.050 0.000 1.036 167 V CB -0.680 31.172 31.823 0.048 0.000 0.654 167 V HN 0.269 nan 8.190 nan 0.000 0.451 168 F N 1.808 121.726 119.950 -0.054 0.000 2.113 168 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 168 F C 2.232 177.960 175.800 -0.119 0.000 1.103 168 F CA 2.010 59.950 58.000 -0.099 0.000 1.248 168 F CB -0.624 38.340 39.000 -0.059 0.000 0.999 168 F HN 0.319 nan 8.300 nan 0.000 0.475 169 D N -0.030 120.313 120.400 -0.095 0.000 2.158 169 D HA -0.270 4.370 4.640 -0.000 0.000 0.197 169 D C 2.050 178.222 176.300 -0.213 0.000 0.995 169 D CA 1.642 55.533 54.000 -0.181 0.000 0.846 169 D CB -0.204 40.574 40.800 -0.037 0.000 0.941 169 D HN 0.281 nan 8.370 nan 0.000 0.456 170 M N -0.491 119.024 119.600 -0.142 0.000 2.349 170 M HA 0.160 4.640 4.480 -0.000 0.000 0.266 170 M C 1.824 178.016 176.300 -0.180 0.000 1.076 170 M CA 0.739 55.968 55.300 -0.119 0.000 1.126 170 M CB -0.038 32.536 32.600 -0.043 0.000 1.392 170 M HN 0.128 nan 8.290 nan 0.000 0.440 171 I N -0.210 120.201 120.570 -0.264 0.000 2.163 171 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 171 I C 2.385 178.238 176.117 -0.441 0.000 1.081 171 I CA 1.443 62.544 61.300 -0.332 0.000 1.353 171 I CB -0.551 37.199 38.000 -0.416 0.000 1.054 171 I HN 0.304 nan 8.210 nan 0.000 0.407 172 R N 1.458 121.566 120.500 -0.653 0.000 2.127 172 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 172 R C 2.002 178.126 176.300 -0.294 0.000 1.134 172 R CA 1.260 57.028 56.100 -0.554 0.000 0.975 172 R CB -0.602 29.280 30.300 -0.697 0.000 0.865 172 R HN 0.312 nan 8.270 nan 0.000 0.447 173 R N 0.683 121.035 120.500 -0.247 0.000 2.323 173 R HA 0.119 4.459 4.340 -0.000 0.000 0.198 173 R C 0.182 176.413 176.300 -0.115 0.000 0.988 173 R CA 0.326 56.337 56.100 -0.148 0.000 1.041 173 R CB -0.101 30.128 30.300 -0.118 0.000 0.926 173 R HN 0.292 nan 8.270 nan 0.000 0.476 174 R N -0.902 119.518 120.500 -0.133 0.000 3.651 174 R HA -0.165 4.175 4.340 -0.000 0.000 0.292 174 R C 0.477 176.735 176.300 -0.070 0.000 1.161 174 R CA 0.528 56.574 56.100 -0.090 0.000 0.787 174 R CB -2.030 28.233 30.300 -0.062 0.000 1.249 174 R HN 0.135 nan 8.270 nan 0.000 0.476 175 S N -0.227 115.428 115.700 -0.075 0.000 2.475 175 S HA 0.062 4.531 4.470 -0.000 0.000 0.224 175 S C 0.569 175.143 174.600 -0.044 0.000 1.042 175 S CA 0.120 58.288 58.200 -0.053 0.000 0.935 175 S CB 0.259 63.431 63.200 -0.046 0.000 0.801 175 S HN 0.271 nan 8.310 nan 0.000 0.509 176 L N 4.216 125.407 121.223 -0.053 0.000 2.287 176 L HA 0.443 4.783 4.340 -0.000 0.000 0.280 176 L C -0.576 176.271 176.870 -0.039 0.000 1.055 176 L CA -0.430 54.388 54.840 -0.037 0.000 0.863 176 L CB 0.070 42.110 42.059 -0.033 0.000 1.245 176 L HN -0.137 nan 8.230 nan 0.000 0.432 177 R N 2.292 122.774 120.500 -0.029 0.000 2.441 177 R HA 0.380 4.720 4.340 -0.000 0.000 0.284 177 R C 1.062 177.355 176.300 -0.012 0.000 1.070 177 R CA 0.354 56.441 56.100 -0.021 0.000 1.047 177 R CB 0.672 30.957 30.300 -0.025 0.000 1.016 177 R HN 0.711 nan 8.270 nan 0.000 0.477 178 T N -1.856 112.698 114.554 0.000 0.000 3.040 178 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 178 T C 1.335 176.032 174.700 -0.005 0.000 1.005 178 T CA -0.326 61.775 62.100 0.002 0.000 0.906 178 T CB 0.158 69.038 68.868 0.020 0.000 1.082 178 T HN 0.629 nan 8.240 nan 0.000 0.531 179 R N 1.796 122.291 120.500 -0.007 0.000 2.103 179 R HA 0.067 4.407 4.340 -0.000 0.000 0.242 179 R C 2.284 178.576 176.300 -0.012 0.000 1.142 179 R CA 1.685 57.779 56.100 -0.011 0.000 0.960 179 R CB -0.982 29.311 30.300 -0.012 0.000 0.858 179 R HN 0.335 nan 8.270 nan 0.000 0.439 180 A N 1.400 124.213 122.820 -0.011 0.000 2.235 180 A HA 0.202 4.522 4.320 -0.000 0.000 0.208 180 A C 1.019 178.603 177.584 -0.001 0.000 1.172 180 A CA -0.081 51.952 52.037 -0.006 0.000 0.786 180 A CB -0.247 18.748 19.000 -0.008 0.000 0.804 180 A HN 0.284 nan 8.150 nan 0.000 0.479 181 I N 0.636 121.203 120.570 -0.006 0.000 2.581 181 I HA -0.034 4.135 4.170 -0.000 0.000 0.285 181 I C 0.951 177.063 176.117 -0.009 0.000 1.129 181 I CA 0.423 61.719 61.300 -0.005 0.000 1.397 181 I CB 0.739 38.731 38.000 -0.013 0.000 1.399 181 I HN 0.256 nan 8.210 nan 0.000 0.537 182 K N 5.859 126.260 120.400 0.002 0.000 2.380 182 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 182 K C 0.107 176.711 176.600 0.008 0.000 1.070 182 K CA 0.197 56.486 56.287 0.004 0.000 1.040 182 K CB 0.921 33.429 32.500 0.014 0.000 0.903 182 K HN 0.553 nan 8.250 nan 0.000 0.549 183 M N 1.762 121.367 119.600 0.007 0.000 2.324 183 M HA 0.309 4.789 4.480 -0.000 0.000 0.288 183 M C -2.150 174.147 176.300 -0.005 0.000 1.097 183 M CA -1.094 54.211 55.300 0.009 0.000 0.928 183 M CB 2.073 34.685 32.600 0.020 0.000 1.648 183 M HN -0.054 nan 8.290 nan 0.000 0.460 184 L N 6.027 127.248 121.223 -0.004 0.000 2.325 184 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 184 L C -1.784 175.055 176.870 -0.052 0.000 1.004 184 L CA -0.387 54.441 54.840 -0.019 0.000 0.823 184 L CB 1.773 43.844 42.059 0.019 0.000 1.236 184 L HN 0.485 nan 8.230 nan 0.000 0.415 185 V N 6.346 126.178 119.914 -0.135 0.000 2.459 185 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 185 V C -0.152 175.772 176.094 -0.284 0.000 1.029 185 V CA -0.570 61.576 62.300 -0.257 0.000 0.874 185 V CB 1.709 33.224 31.823 -0.514 0.000 0.985 185 V HN 0.589 nan 8.190 nan 0.000 0.438 186 L N 3.915 124.998 121.223 -0.234 0.000 2.295 186 L HA 0.490 4.830 4.340 -0.000 0.000 0.281 186 L C -0.351 176.388 176.870 -0.218 0.000 1.018 186 L CA -0.391 54.325 54.840 -0.208 0.000 0.841 186 L CB 1.347 43.323 42.059 -0.138 0.000 1.218 186 L HN 0.580 nan 8.230 nan 0.000 0.424 187 D N 3.552 123.803 120.400 -0.249 0.000 2.304 187 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 187 D C 0.414 176.660 176.300 -0.090 0.000 1.089 187 D CA 0.257 54.184 54.000 -0.122 0.000 0.910 187 D CB 0.918 41.706 40.800 -0.021 0.000 1.199 187 D HN 0.394 nan 8.370 nan 0.000 0.426 188 E N 1.236 121.421 120.200 -0.026 0.000 2.297 188 E HA -0.248 4.102 4.350 -0.000 0.000 0.228 188 E C 0.830 177.379 176.600 -0.085 0.000 1.213 188 E CA 0.743 57.105 56.400 -0.064 0.000 0.712 188 E CB -1.905 27.714 29.700 -0.135 0.000 1.202 188 E HN 0.524 nan 8.360 nan 0.000 0.376 189 A N 1.152 123.943 122.820 -0.047 0.000 1.948 189 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 189 A C 1.908 179.482 177.584 -0.018 0.000 1.177 189 A CA 2.078 54.090 52.037 -0.043 0.000 0.636 189 A CB -0.253 18.744 19.000 -0.006 0.000 0.815 189 A HN 0.493 nan 8.150 nan 0.000 0.449 190 D N -0.511 119.893 120.400 0.007 0.000 2.224 190 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 190 D C 1.599 177.913 176.300 0.024 0.000 0.965 190 D CA 1.469 55.488 54.000 0.030 0.000 0.852 190 D CB -0.387 40.451 40.800 0.063 0.000 0.947 190 D HN 0.510 nan 8.370 nan 0.000 0.494 191 E N -0.272 119.919 120.200 -0.015 0.000 2.230 191 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 191 E C 2.036 178.648 176.600 0.020 0.000 0.987 191 E CA 0.494 56.900 56.400 0.011 0.000 0.841 191 E CB -0.108 29.562 29.700 -0.051 0.000 0.783 191 E HN 0.047 nan 8.360 nan 0.000 0.481 192 M N -0.126 119.406 119.600 -0.114 0.000 2.254 192 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 192 M C 1.447 177.741 176.300 -0.010 0.000 1.066 192 M CA 0.986 56.173 55.300 -0.188 0.000 1.123 192 M CB -0.347 32.101 32.600 -0.252 0.000 1.388 192 M HN 0.164 nan 8.290 nan 0.000 0.425 193 L N -0.554 120.673 121.223 0.006 0.000 2.653 193 L HA 0.112 4.452 4.340 -0.000 0.000 0.231 193 L C 0.863 177.771 176.870 0.062 0.000 1.153 193 L CA -0.249 54.609 54.840 0.030 0.000 0.933 193 L CB -0.483 41.612 42.059 0.061 0.000 1.175 193 L HN 0.240 nan 8.230 nan 0.000 0.473 194 N N 1.073 119.827 118.700 0.091 0.000 2.458 194 N HA 0.170 4.910 4.740 -0.000 0.000 0.271 194 N C -0.316 175.238 175.510 0.073 0.000 1.210 194 N CA -0.450 52.648 53.050 0.081 0.000 0.978 194 N CB 1.105 39.647 38.487 0.091 0.000 1.206 194 N HN 0.021 nan 8.380 nan 0.000 0.536 195 K N 0.192 120.614 120.400 0.038 0.000 2.484 195 K HA 0.145 4.465 4.320 -0.000 0.000 0.280 195 K C 0.836 177.426 176.600 -0.016 0.000 1.013 195 K CA 0.817 57.108 56.287 0.007 0.000 1.029 195 K CB 0.207 32.704 32.500 -0.004 0.000 0.902 195 K HN 0.814 nan 8.250 nan 0.000 0.481 196 G N 2.229 110.998 108.800 -0.052 0.000 2.313 196 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.215 196 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.215 196 G C 0.612 175.366 174.900 -0.244 0.000 1.023 196 G CA -0.178 44.826 45.100 -0.162 0.000 0.626 196 G HN 0.615 nan 8.290 nan 0.000 0.503 197 F N 0.530 120.461 119.950 -0.031 0.000 2.667 197 F HA 0.342 4.869 4.527 -0.000 0.000 0.288 197 F C 2.373 178.140 175.800 -0.054 0.000 1.086 197 F CA 0.734 58.709 58.000 -0.042 0.000 1.297 197 F CB 0.240 39.215 39.000 -0.041 0.000 1.059 197 F HN 0.115 nan 8.300 nan 0.000 0.624 198 K N 0.817 121.301 120.400 0.140 0.000 2.034 198 K HA -0.240 4.080 4.320 -0.000 0.000 0.214 198 K C 1.759 178.377 176.600 0.030 0.000 1.051 198 K CA 2.079 58.391 56.287 0.042 0.000 0.931 198 K CB -0.024 32.485 32.500 0.015 0.000 0.715 198 K HN 0.055 nan 8.250 nan 0.000 0.446 199 E N 0.751 120.968 120.200 0.028 0.000 2.110 199 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 199 E C 2.069 178.688 176.600 0.032 0.000 0.988 199 E CA 1.268 57.697 56.400 0.048 0.000 0.804 199 E CB -0.195 29.512 29.700 0.011 0.000 0.745 199 E HN 0.519 nan 8.360 nan 0.000 0.458 200 Q N -0.199 119.606 119.800 0.009 0.000 2.167 200 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 200 Q C 2.070 178.045 176.000 -0.042 0.000 0.970 200 Q CA 0.681 56.461 55.803 -0.039 0.000 0.855 200 Q CB 0.041 28.831 28.738 0.086 0.000 0.911 200 Q HN 0.256 nan 8.270 nan 0.000 0.438 201 I N -0.254 120.320 120.570 0.008 0.000 2.233 201 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 201 I C 2.261 178.371 176.117 -0.010 0.000 1.093 201 I CA 1.170 62.452 61.300 -0.030 0.000 1.380 201 I CB -1.304 36.634 38.000 -0.102 0.000 1.067 201 I HN 0.209 nan 8.210 nan 0.000 0.413 202 Y N 2.631 122.851 120.300 -0.132 0.000 2.207 202 Y HA -0.286 4.264 4.550 -0.000 0.000 0.287 202 Y C 2.152 178.053 175.900 0.002 0.000 1.156 202 Y CA 1.714 59.754 58.100 -0.101 0.000 1.182 202 Y CB -0.432 37.960 38.460 -0.114 0.000 0.979 202 Y HN 0.209 nan 8.280 nan 0.000 0.521 203 D N -0.206 120.052 120.400 -0.237 0.000 2.092 203 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 203 D C 2.477 178.739 176.300 -0.064 0.000 0.994 203 D CA 2.379 56.155 54.000 -0.374 0.000 0.828 203 D CB -0.804 39.504 40.800 -0.820 0.000 0.963 203 D HN 0.426 nan 8.370 nan 0.000 0.450 204 V N -0.928 118.990 119.914 0.006 0.000 2.548 204 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 204 V C 2.233 178.438 176.094 0.184 0.000 1.055 204 V CA 1.144 63.568 62.300 0.206 0.000 1.065 204 V CB -1.181 30.727 31.823 0.141 0.000 0.681 204 V HN 0.131 nan 8.190 nan 0.000 0.462 205 Y N 1.922 122.201 120.300 -0.035 0.000 2.165 205 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 205 Y C 2.778 178.650 175.900 -0.046 0.000 1.155 205 Y CA 2.318 60.389 58.100 -0.049 0.000 1.164 205 Y CB -0.180 38.230 38.460 -0.083 0.000 0.978 205 Y HN 0.135 nan 8.280 nan 0.000 0.513 206 R N -1.256 119.265 120.500 0.034 0.000 2.193 206 R HA -0.189 4.151 4.340 -0.000 0.000 0.229 206 R C 1.161 177.352 176.300 -0.182 0.000 1.110 206 R CA 1.452 57.482 56.100 -0.117 0.000 0.988 206 R CB -0.459 29.671 30.300 -0.284 0.000 0.871 206 R HN 0.445 nan 8.270 nan 0.000 0.458 207 Y N -0.096 120.171 120.300 -0.056 0.000 2.466 207 Y HA 0.099 4.649 4.550 -0.000 0.000 0.272 207 Y C 0.249 176.101 175.900 -0.080 0.000 1.169 207 Y CA -0.224 57.851 58.100 -0.042 0.000 1.285 207 Y CB 0.340 38.804 38.460 0.007 0.000 1.078 207 Y HN -0.115 nan 8.280 nan 0.000 0.523 208 L N 1.754 122.953 121.223 -0.041 0.000 2.399 208 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 208 L C -1.900 174.886 176.870 -0.140 0.000 1.089 208 L CA -2.605 52.171 54.840 -0.107 0.000 0.802 208 L CB 0.021 41.955 42.059 -0.209 0.000 1.180 208 L HN -0.121 nan 8.230 nan 0.000 0.454 209 P HA 0.087 nan 4.420 nan 0.000 0.269 209 P C -2.142 175.096 177.300 -0.103 0.000 1.215 209 P CA -0.988 62.063 63.100 -0.081 0.000 0.780 209 P CB -0.029 31.642 31.700 -0.050 0.000 0.898 210 P HA -0.177 nan 4.420 nan 0.000 0.217 210 P C 0.800 178.084 177.300 -0.027 0.000 1.148 210 P CA 1.769 64.842 63.100 -0.046 0.000 0.834 210 P CB -0.188 31.499 31.700 -0.021 0.000 0.783 211 A N -0.968 121.838 122.820 -0.023 0.000 2.630 211 A HA 0.271 4.591 4.320 -0.000 0.000 0.290 211 A C 0.499 178.082 177.584 -0.002 0.000 1.267 211 A CA -0.198 51.839 52.037 -0.000 0.000 0.950 211 A CB -0.795 18.209 19.000 0.007 0.000 1.144 211 A HN 0.054 nan 8.150 nan 0.000 0.527 212 T N 1.647 116.181 114.554 -0.034 0.000 2.905 212 T HA 0.062 4.412 4.350 -0.000 0.000 0.299 212 T C 0.287 175.002 174.700 0.024 0.000 1.024 212 T CA 0.529 62.611 62.100 -0.029 0.000 1.151 212 T CB 0.325 69.134 68.868 -0.098 0.000 0.987 212 T HN 0.646 nan 8.240 nan 0.000 0.535 213 Q N 2.720 122.539 119.800 0.032 0.000 2.314 213 Q HA 0.371 4.711 4.340 -0.000 0.000 0.258 213 Q C -1.190 174.854 176.000 0.074 0.000 0.954 213 Q CA -0.491 55.346 55.803 0.056 0.000 0.890 213 Q CB 0.620 29.384 28.738 0.043 0.000 1.210 213 Q HN 0.461 nan 8.270 nan 0.000 0.410 214 V N 4.962 124.942 119.914 0.111 0.000 2.495 214 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 214 V C -0.465 175.686 176.094 0.094 0.000 1.031 214 V CA -0.706 61.675 62.300 0.135 0.000 0.871 214 V CB 1.601 33.585 31.823 0.268 0.000 0.988 214 V HN 0.670 nan 8.190 nan 0.000 0.432 215 V N 3.563 123.506 119.914 0.049 0.000 2.531 215 V HA 0.705 4.825 4.120 -0.000 0.000 0.301 215 V C -1.046 175.048 176.094 -0.001 0.000 1.034 215 V CA -0.831 61.486 62.300 0.028 0.000 0.865 215 V CB 1.624 33.456 31.823 0.015 0.000 0.995 215 V HN 0.515 nan 8.190 nan 0.000 0.424 216 L N 6.264 127.504 121.223 0.028 0.000 2.296 216 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 216 L C -0.209 176.676 176.870 0.025 0.000 1.023 216 L CA -0.354 54.497 54.840 0.018 0.000 0.812 216 L CB 1.407 43.497 42.059 0.050 0.000 1.223 216 L HN 0.555 nan 8.230 nan 0.000 0.421 217 I N 2.224 122.805 120.570 0.019 0.000 2.498 217 I HA 0.701 4.871 4.170 -0.000 0.000 0.290 217 I C -0.079 176.090 176.117 0.086 0.000 1.032 217 I CA -0.331 61.020 61.300 0.086 0.000 1.073 217 I CB 1.669 39.780 38.000 0.186 0.000 1.251 217 I HN 0.604 nan 8.210 nan 0.000 0.426 218 S N 2.896 118.658 115.700 0.104 0.000 2.614 218 S HA 0.545 5.015 4.470 -0.000 0.000 0.280 218 S C 0.223 174.900 174.600 0.129 0.000 1.111 218 S CA 0.203 58.481 58.200 0.130 0.000 0.847 218 S CB 1.389 64.656 63.200 0.111 0.000 1.079 218 S HN 0.756 nan 8.310 nan 0.000 0.452 219 A N 1.808 124.729 122.820 0.169 0.000 2.067 219 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 219 A C 1.045 178.650 177.584 0.035 0.000 1.156 219 A CA 1.559 53.620 52.037 0.039 0.000 0.683 219 A CB -0.593 18.336 19.000 -0.118 0.000 0.808 219 A HN 1.455 nan 8.150 nan 0.000 0.455 220 T N -2.117 112.528 114.554 0.152 0.000 2.841 220 T HA 0.667 5.017 4.350 -0.000 0.000 0.285 220 T C -0.851 173.938 174.700 0.149 0.000 0.991 220 T CA -0.523 61.680 62.100 0.173 0.000 0.966 220 T CB 1.216 70.250 68.868 0.277 0.000 0.962 220 T HN 0.085 nan 8.240 nan 0.000 0.438 221 L N 3.674 124.964 121.223 0.111 0.000 2.490 221 L HA 0.382 4.722 4.340 -0.000 0.000 0.256 221 L C -2.576 174.331 176.870 0.062 0.000 1.089 221 L CA -1.952 52.922 54.840 0.056 0.000 0.916 221 L CB 1.534 43.590 42.059 -0.005 0.000 1.188 221 L HN 0.452 nan 8.230 nan 0.000 0.476 222 P HA -0.058 nan 4.420 nan 0.000 0.267 222 P C 0.724 178.086 177.300 0.103 0.000 1.201 222 P CA -0.040 63.139 63.100 0.132 0.000 0.775 222 P CB 0.576 32.348 31.700 0.120 0.000 0.854 223 H N 3.071 122.185 119.070 0.073 0.000 2.387 223 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 223 H C 1.436 176.808 175.328 0.073 0.000 1.099 223 H CA 2.233 58.337 56.048 0.093 0.000 1.315 223 H CB 0.226 30.086 29.762 0.164 0.000 1.380 223 H HN 0.606 nan 8.280 nan 0.000 0.513 224 E N -0.104 120.229 120.200 0.223 0.000 2.204 224 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 224 E C 1.993 178.624 176.600 0.051 0.000 0.989 224 E CA 0.734 57.226 56.400 0.153 0.000 0.824 224 E CB -0.054 29.718 29.700 0.120 0.000 0.756 224 E HN 0.336 nan 8.360 nan 0.000 0.477 225 I N 1.360 121.936 120.570 0.010 0.000 2.406 225 I HA -0.121 4.049 4.170 -0.000 0.000 0.249 225 I C 2.410 178.454 176.117 -0.122 0.000 1.122 225 I CA 0.808 62.097 61.300 -0.018 0.000 1.431 225 I CB -0.724 37.277 38.000 0.002 0.000 1.087 225 I HN 0.215 nan 8.210 nan 0.000 0.424 226 L N 0.333 121.390 121.223 -0.276 0.000 2.275 226 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 226 L C 2.267 178.880 176.870 -0.428 0.000 1.119 226 L CA 0.919 55.397 54.840 -0.604 0.000 0.790 226 L CB -0.415 40.861 42.059 -1.304 0.000 0.919 226 L HN 0.272 nan 8.230 nan 0.000 0.443 227 E N 0.527 120.646 120.200 -0.135 0.000 2.152 227 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 227 E C 1.961 178.559 176.600 -0.002 0.000 0.983 227 E CA 1.091 57.534 56.400 0.071 0.000 0.818 227 E CB -0.043 29.740 29.700 0.138 0.000 0.758 227 E HN 0.588 nan 8.360 nan 0.000 0.467 228 M N -0.832 118.736 119.600 -0.053 0.000 2.494 228 M HA 0.240 4.720 4.480 -0.000 0.000 0.232 228 M C 1.226 177.371 176.300 -0.258 0.000 1.137 228 M CA 0.493 55.750 55.300 -0.072 0.000 1.012 228 M CB 0.276 32.886 32.600 0.018 0.000 1.567 228 M HN -0.249 nan 8.290 nan 0.000 0.486 229 T N 2.493 116.849 114.554 -0.329 0.000 2.777 229 T HA -0.107 4.243 4.350 -0.000 0.000 0.266 229 T C 1.478 175.798 174.700 -0.634 0.000 1.040 229 T CA 2.176 63.925 62.100 -0.586 0.000 1.141 229 T CB -0.439 68.216 68.868 -0.355 0.000 0.868 229 T HN 0.754 nan 8.240 nan 0.000 0.444 230 N N 1.839 120.347 118.700 -0.320 0.000 2.430 230 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 230 N C 1.326 176.704 175.510 -0.220 0.000 1.032 230 N CA 0.841 53.762 53.050 -0.214 0.000 0.893 230 N CB -0.355 38.075 38.487 -0.095 0.000 0.957 230 N HN 0.328 nan 8.380 nan 0.000 0.442 231 K N -0.359 119.863 120.400 -0.296 0.000 2.365 231 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 231 K C 0.124 176.705 176.600 -0.031 0.000 1.045 231 K CA 0.973 57.186 56.287 -0.124 0.000 0.962 231 K CB -0.145 32.348 32.500 -0.012 0.000 0.759 231 K HN 0.585 nan 8.250 nan 0.000 0.469 232 F N -2.292 117.610 119.950 -0.079 0.000 2.993 232 F HA 0.448 4.975 4.527 -0.000 0.000 0.338 232 F C -0.212 175.607 175.800 0.032 0.000 1.199 232 F CA -0.905 57.037 58.000 -0.097 0.000 1.069 232 F CB -0.023 38.742 39.000 -0.391 0.000 1.294 232 F HN -0.295 nan 8.300 nan 0.000 0.513 233 M N 1.700 121.229 119.600 -0.119 0.000 2.501 233 M HA 0.514 4.994 4.480 -0.000 0.000 0.293 233 M C -0.890 175.395 176.300 -0.024 0.000 1.192 233 M CA -0.681 54.609 55.300 -0.016 0.000 0.886 233 M CB 2.883 35.424 32.600 -0.099 0.000 1.710 233 M HN 0.168 nan 8.290 nan 0.000 0.457 234 T N -2.271 112.297 114.554 0.023 0.000 2.792 234 T HA 0.353 4.703 4.350 -0.000 0.000 0.280 234 T C -0.140 174.568 174.700 0.013 0.000 0.990 234 T CA -0.644 61.466 62.100 0.017 0.000 0.960 234 T CB 1.204 70.094 68.868 0.037 0.000 0.939 234 T HN 0.813 nan 8.240 nan 0.000 0.439 235 D N 3.106 123.509 120.400 0.006 0.000 2.755 235 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 235 D C -1.892 174.416 176.300 0.013 0.000 1.211 235 D CA 0.237 54.243 54.000 0.011 0.000 0.663 235 D CB -0.324 40.485 40.800 0.015 0.000 0.983 235 D HN 0.563 nan 8.370 nan 0.000 0.407 236 P HA 0.091 nan 4.420 nan 0.000 0.271 236 P C 0.212 177.522 177.300 0.016 0.000 1.218 236 P CA -0.568 62.537 63.100 0.007 0.000 0.780 236 P CB 0.739 32.428 31.700 -0.018 0.000 0.901 237 I N 3.375 123.958 120.570 0.021 0.000 2.428 237 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 237 I C 1.248 177.377 176.117 0.021 0.000 1.019 237 I CA -0.324 60.991 61.300 0.025 0.000 1.351 237 I CB 0.294 38.311 38.000 0.029 0.000 1.412 237 I HN 0.340 nan 8.210 nan 0.000 0.513 238 R N 6.570 127.085 120.500 0.025 0.000 2.534 238 R HA 0.672 5.012 4.340 -0.000 0.000 0.301 238 R C -0.969 175.346 176.300 0.025 0.000 0.961 238 R CA -0.703 55.408 56.100 0.019 0.000 0.871 238 R CB 2.247 32.562 30.300 0.025 0.000 1.170 238 R HN 0.471 nan 8.270 nan 0.000 0.446 239 I N 5.382 125.964 120.570 0.020 0.000 2.521 239 I HA 0.285 4.455 4.170 -0.000 0.000 0.277 239 I C -0.671 175.458 176.117 0.020 0.000 1.054 239 I CA -0.307 61.006 61.300 0.023 0.000 1.117 239 I CB 1.059 39.075 38.000 0.027 0.000 1.217 239 I HN 0.326 nan 8.210 nan 0.000 0.469 240 L N 5.729 126.965 121.223 0.022 0.000 2.313 240 L HA 0.720 5.060 4.340 -0.000 0.000 0.268 240 L C -0.574 176.310 176.870 0.024 0.000 1.010 240 L CA -1.226 53.627 54.840 0.022 0.000 0.814 240 L CB 2.339 44.415 42.059 0.029 0.000 1.304 240 L HN 0.114 nan 8.230 nan 0.000 0.441 241 V N 1.100 121.029 119.914 0.025 0.000 2.443 241 V HA 0.266 4.386 4.120 -0.000 0.000 0.293 241 V C -0.095 176.016 176.094 0.027 0.000 1.021 241 V CA -1.019 61.293 62.300 0.020 0.000 0.848 241 V CB 1.566 33.397 31.823 0.012 0.000 0.998 241 V HN 0.623 nan 8.190 nan 0.000 0.424 242 K N 3.105 123.518 120.400 0.020 0.000 2.440 242 K HA 0.032 4.352 4.320 -0.000 0.000 0.270 242 K C 1.423 178.026 176.600 0.005 0.000 0.980 242 K CA -0.066 56.228 56.287 0.012 0.000 0.953 242 K CB 0.846 33.346 32.500 -0.000 0.000 0.925 242 K HN 0.755 nan 8.250 nan 0.000 0.497 243 R N 1.266 121.744 120.500 -0.036 0.000 2.152 243 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 243 R C 0.747 177.059 176.300 0.021 0.000 1.117 243 R CA 1.879 57.959 56.100 -0.034 0.000 0.981 243 R CB -0.275 29.783 30.300 -0.402 0.000 0.870 243 R HN 0.636 nan 8.270 nan 0.000 0.451 244 D N 0.562 120.937 120.400 -0.042 0.000 2.328 244 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 244 D C 0.399 176.705 176.300 0.010 0.000 1.066 244 D CA 0.307 54.300 54.000 -0.011 0.000 0.861 244 D CB 0.171 40.947 40.800 -0.041 0.000 0.912 244 D HN 0.570 nan 8.370 nan 0.000 0.521 245 E N -0.786 119.422 120.200 0.012 0.000 2.676 245 E HA 0.107 4.457 4.350 -0.000 0.000 0.222 245 E C 1.083 177.679 176.600 -0.006 0.000 0.968 245 E CA -0.213 56.187 56.400 -0.000 0.000 1.090 245 E CB 0.558 30.255 29.700 -0.005 0.000 1.066 245 E HN 0.020 nan 8.360 nan 0.000 0.496 246 L N 1.527 122.755 121.223 0.008 0.000 2.162 246 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 246 L C 1.178 177.993 176.870 -0.090 0.000 1.086 246 L CA 1.356 56.180 54.840 -0.028 0.000 0.778 246 L CB -0.084 41.981 42.059 0.011 0.000 0.928 246 L HN 0.001 nan 8.230 nan 0.000 0.446 247 T N -0.811 113.686 114.554 -0.094 0.000 2.919 247 T HA 0.267 4.617 4.350 -0.000 0.000 0.302 247 T C 0.246 174.897 174.700 -0.081 0.000 1.031 247 T CA -0.614 61.417 62.100 -0.115 0.000 1.127 247 T CB 0.268 69.089 68.868 -0.078 0.000 0.952 247 T HN 0.122 nan 8.240 nan 0.000 0.540 248 L N 2.980 124.149 121.223 -0.089 0.000 2.380 248 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 248 L C 1.823 178.656 176.870 -0.061 0.000 1.138 248 L CA -0.360 54.434 54.840 -0.076 0.000 0.832 248 L CB 0.466 42.477 42.059 -0.079 0.000 1.124 248 L HN 0.856 nan 8.230 nan 0.000 0.454 249 E N 2.621 122.789 120.200 -0.054 0.000 2.153 249 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 249 E C 1.841 178.418 176.600 -0.040 0.000 0.988 249 E CA 1.115 57.490 56.400 -0.042 0.000 0.811 249 E CB 0.024 29.701 29.700 -0.038 0.000 0.746 249 E HN 0.987 nan 8.360 nan 0.000 0.466 250 G N 0.846 109.620 108.800 -0.043 0.000 2.679 250 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 250 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 250 G C 0.708 175.593 174.900 -0.025 0.000 1.137 250 G CA 0.007 45.089 45.100 -0.031 0.000 0.787 250 G HN 0.061 nan 8.290 nan 0.000 0.534 251 I N 0.869 121.413 120.570 -0.042 0.000 2.330 251 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 251 I C -0.646 175.421 176.117 -0.084 0.000 1.001 251 I CA -0.913 60.360 61.300 -0.046 0.000 1.193 251 I CB 1.843 39.809 38.000 -0.057 0.000 1.345 251 I HN -0.213 nan 8.210 nan 0.000 0.461 252 K N 5.493 125.835 120.400 -0.096 0.000 2.205 252 K HA 0.389 4.709 4.320 -0.000 0.000 0.279 252 K C -0.698 175.604 176.600 -0.498 0.000 1.027 252 K CA -0.275 55.847 56.287 -0.276 0.000 0.932 252 K CB 0.858 33.271 32.500 -0.145 0.000 1.032 252 K HN 0.425 nan 8.250 nan 0.000 0.466 253 Q N 2.454 121.837 119.800 -0.694 0.000 2.337 253 Q HA 0.602 4.942 4.340 -0.000 0.000 0.266 253 Q C -0.929 174.593 176.000 -0.796 0.000 1.023 253 Q CA -0.591 54.907 55.803 -0.510 0.000 0.829 253 Q CB 1.424 30.108 28.738 -0.090 0.000 1.306 253 Q HN 0.390 nan 8.270 nan 0.000 0.449 254 F N 0.933 120.950 119.950 0.112 0.000 2.706 254 F HA 0.711 5.238 4.527 -0.000 0.000 0.328 254 F C -0.658 175.245 175.800 0.171 0.000 1.123 254 F CA -1.216 56.811 58.000 0.045 0.000 0.978 254 F CB 1.233 40.210 39.000 -0.039 0.000 1.404 254 F HN 0.506 nan 8.300 nan 0.000 0.497 255 F N -1.233 118.916 119.950 0.332 0.000 2.613 255 F HA 0.899 5.426 4.527 -0.000 0.000 0.314 255 F C -1.834 174.102 175.800 0.227 0.000 1.075 255 F CA -1.743 56.409 58.000 0.254 0.000 0.945 255 F CB 1.233 40.341 39.000 0.180 0.000 1.310 255 F HN 0.192 nan 8.300 nan 0.000 0.467 256 V N 2.378 122.621 119.914 0.548 0.000 2.447 256 V HA 0.716 4.836 4.120 -0.000 0.000 0.292 256 V C -0.156 176.145 176.094 0.344 0.000 1.021 256 V CA -0.836 61.669 62.300 0.341 0.000 0.850 256 V CB 1.037 32.979 31.823 0.198 0.000 1.005 256 V HN 1.192 nan 8.190 nan 0.000 0.426 257 A N 5.247 128.285 122.820 0.363 0.000 2.354 257 A HA 0.695 5.015 4.320 -0.000 0.000 0.281 257 A C 0.006 177.661 177.584 0.119 0.000 1.174 257 A CA -0.289 51.875 52.037 0.213 0.000 0.828 257 A CB 0.561 19.685 19.000 0.207 0.000 1.099 257 A HN 1.300 nan 8.150 nan 0.000 0.516 258 V N 1.095 121.052 119.914 0.071 0.000 2.532 258 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 258 V C 1.050 177.199 176.094 0.092 0.000 1.041 258 V CA -0.485 61.865 62.300 0.084 0.000 0.926 258 V CB 1.673 33.514 31.823 0.030 0.000 0.992 258 V HN 0.937 nan 8.190 nan 0.000 0.457 259 E N 3.156 123.463 120.200 0.178 0.000 2.204 259 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 259 E C 0.611 177.167 176.600 -0.073 0.000 0.989 259 E CA 0.937 57.399 56.400 0.103 0.000 0.824 259 E CB 0.323 30.157 29.700 0.223 0.000 0.756 259 E HN 0.893 nan 8.360 nan 0.000 0.477 260 R N -0.949 119.406 120.500 -0.241 0.000 2.594 260 R HA 0.183 4.523 4.340 -0.000 0.000 0.265 260 R C 0.488 176.584 176.300 -0.340 0.000 1.070 260 R CA -0.380 55.471 56.100 -0.416 0.000 0.909 260 R CB 0.610 30.479 30.300 -0.718 0.000 1.243 260 R HN -0.281 nan 8.270 nan 0.000 0.455 261 E N 1.906 121.988 120.200 -0.197 0.000 2.113 261 E HA -0.305 4.045 4.350 -0.000 0.000 0.210 261 E C 0.781 177.399 176.600 0.029 0.000 1.040 261 E CA 2.847 59.210 56.400 -0.062 0.000 0.847 261 E CB -0.004 29.672 29.700 -0.040 0.000 0.755 261 E HN 0.772 nan 8.360 nan 0.000 0.459 262 E N -0.366 119.795 120.200 -0.065 0.000 2.130 262 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 262 E C 1.977 178.872 176.600 0.491 0.000 0.998 262 E CA 1.639 58.138 56.400 0.166 0.000 0.806 262 E CB -0.593 29.097 29.700 -0.017 0.000 0.738 262 E HN 0.555 nan 8.360 nan 0.000 0.459 263 W N 1.067 122.428 121.300 0.102 0.000 2.468 263 W HA -0.115 4.544 4.660 -0.000 0.000 0.262 263 W C 1.898 178.388 176.519 -0.049 0.000 1.241 263 W CA -0.075 57.294 57.345 0.040 0.000 1.232 263 W CB -0.030 29.419 29.460 -0.018 0.000 1.124 263 W HN 0.068 nan 8.180 nan 0.000 0.597 264 K N 0.220 120.711 120.400 0.151 0.000 2.063 264 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 264 K C 1.780 178.425 176.600 0.075 0.000 1.048 264 K CA 1.736 57.895 56.287 -0.214 0.000 0.928 264 K CB -0.715 31.567 32.500 -0.364 0.000 0.713 264 K HN 0.082 nan 8.250 nan 0.000 0.442 265 F N 2.997 123.122 119.950 0.292 0.000 2.065 265 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 265 F C 1.731 177.617 175.800 0.144 0.000 1.112 265 F CA 1.790 59.980 58.000 0.317 0.000 1.212 265 F CB -0.279 38.887 39.000 0.278 0.000 0.975 265 F HN 0.065 nan 8.300 nan 0.000 0.476 266 D N -0.607 119.823 120.400 0.050 0.000 2.144 266 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 266 D C 2.203 178.392 176.300 -0.184 0.000 0.984 266 D CA 2.007 55.927 54.000 -0.134 0.000 0.834 266 D CB -0.621 40.167 40.800 -0.019 0.000 0.955 266 D HN 0.341 nan 8.370 nan 0.000 0.465 267 T N 1.742 116.201 114.554 -0.160 0.000 2.708 267 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 267 T C 2.019 176.649 174.700 -0.118 0.000 1.037 267 T CA 0.519 62.492 62.100 -0.211 0.000 1.146 267 T CB -0.351 68.243 68.868 -0.457 0.000 0.865 267 T HN 0.028 nan 8.240 nan 0.000 0.435 268 L N 0.962 122.166 121.223 -0.032 0.000 2.017 268 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 268 L C 2.539 179.317 176.870 -0.153 0.000 1.073 268 L CA 1.639 56.556 54.840 0.128 0.000 0.745 268 L CB -0.943 41.300 42.059 0.305 0.000 0.894 268 L HN 0.313 nan 8.230 nan 0.000 0.432 269 C N -0.246 118.790 119.300 -0.440 0.000 2.401 269 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 269 C C 2.491 177.282 174.990 -0.332 0.000 1.233 269 C CA 1.185 59.767 59.018 -0.727 0.000 1.753 269 C CB -1.285 26.006 27.740 -0.748 0.000 2.029 269 C HN 0.718 nan 8.230 nan 0.000 0.478 270 D N 0.071 120.368 120.400 -0.171 0.000 2.178 270 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 270 D C 1.887 178.179 176.300 -0.014 0.000 0.974 270 D CA 0.886 54.850 54.000 -0.060 0.000 0.841 270 D CB -0.122 40.639 40.800 -0.065 0.000 0.953 270 D HN 0.442 nan 8.370 nan 0.000 0.478 271 L N -0.480 120.738 121.223 -0.009 0.000 2.418 271 L HA -0.030 4.310 4.340 -0.000 0.000 0.218 271 L C 1.691 178.572 176.870 0.018 0.000 1.125 271 L CA 0.034 54.888 54.840 0.024 0.000 0.835 271 L CB -0.359 41.746 42.059 0.077 0.000 0.953 271 L HN 0.163 nan 8.230 nan 0.000 0.454 272 Y N 1.493 121.712 120.300 -0.135 0.000 2.062 272 Y HA -0.451 4.099 4.550 -0.000 0.000 0.273 272 Y C 2.328 178.216 175.900 -0.020 0.000 1.206 272 Y CA 2.204 60.227 58.100 -0.128 0.000 1.125 272 Y CB -0.236 38.069 38.460 -0.259 0.000 0.951 272 Y HN 0.265 nan 8.280 nan 0.000 0.501 273 D N -1.297 119.151 120.400 0.081 0.000 2.263 273 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 273 D C 1.901 178.162 176.300 -0.064 0.000 0.971 273 D CA 1.753 55.761 54.000 0.015 0.000 0.867 273 D CB -0.058 40.792 40.800 0.084 0.000 0.929 273 D HN 0.462 nan 8.370 nan 0.000 0.492 274 T N 0.501 115.019 114.554 -0.061 0.000 2.978 274 T HA 0.056 4.406 4.350 -0.000 0.000 0.262 274 T C 2.235 176.881 174.700 -0.091 0.000 1.063 274 T CA 0.114 62.180 62.100 -0.056 0.000 1.140 274 T CB 0.179 69.029 68.868 -0.029 0.000 0.886 274 T HN 0.117 nan 8.240 nan 0.000 0.470 275 L N 1.622 122.755 121.223 -0.149 0.000 2.093 275 L HA -0.038 4.301 4.340 -0.000 0.000 0.208 275 L C 2.662 179.403 176.870 -0.215 0.000 1.085 275 L CA 1.294 56.029 54.840 -0.175 0.000 0.755 275 L CB -0.938 40.989 42.059 -0.221 0.000 0.904 275 L HN 0.377 nan 8.230 nan 0.000 0.435 276 T N -3.234 111.133 114.554 -0.310 0.000 3.219 276 T HA 0.146 4.496 4.350 -0.000 0.000 0.249 276 T C 1.562 176.184 174.700 -0.131 0.000 1.099 276 T CA 0.028 61.978 62.100 -0.249 0.000 0.988 276 T CB -0.308 68.366 68.868 -0.323 0.000 0.999 276 T HN 0.177 nan 8.240 nan 0.000 0.550 277 I N 0.822 121.330 120.570 -0.102 0.000 2.202 277 I HA -0.090 4.080 4.170 -0.000 0.000 0.242 277 I C 2.552 178.635 176.117 -0.057 0.000 1.091 277 I CA 1.378 62.640 61.300 -0.063 0.000 1.368 277 I CB -0.156 37.816 38.000 -0.045 0.000 1.058 277 I HN 0.379 nan 8.210 nan 0.000 0.410 278 T N -2.264 112.253 114.554 -0.061 0.000 3.426 278 T HA 0.265 4.615 4.350 -0.000 0.000 0.195 278 T C -0.167 174.481 174.700 -0.087 0.000 0.963 278 T CA 0.006 62.069 62.100 -0.062 0.000 1.154 278 T CB 0.576 69.418 68.868 -0.043 0.000 1.377 278 T HN 0.133 nan 8.240 nan 0.000 0.342 279 Q N -0.511 119.242 119.800 -0.077 0.000 2.527 279 Q HA 0.661 5.000 4.340 -0.000 0.000 0.280 279 Q C -2.006 173.989 176.000 -0.009 0.000 0.977 279 Q CA -0.816 54.938 55.803 -0.082 0.000 0.837 279 Q CB 2.478 31.086 28.738 -0.217 0.000 1.454 279 Q HN 0.662 nan 8.270 nan 0.000 0.387 280 A N 0.935 123.786 122.820 0.052 0.000 2.587 280 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 280 A C -1.594 175.967 177.584 -0.038 0.000 1.087 280 A CA -0.468 51.578 52.037 0.016 0.000 0.692 280 A CB 1.836 20.809 19.000 -0.045 0.000 1.291 280 A HN 0.306 nan 8.150 nan 0.000 0.407 281 V N 1.535 121.351 119.914 -0.163 0.000 2.588 281 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 281 V C -0.779 175.057 176.094 -0.430 0.000 1.042 281 V CA -0.165 61.859 62.300 -0.461 0.000 0.877 281 V CB 1.522 32.978 31.823 -0.612 0.000 0.996 281 V HN 0.689 nan 8.190 nan 0.000 0.425 282 I N 4.837 125.118 120.570 -0.483 0.000 2.355 282 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 282 I C -0.869 175.037 176.117 -0.350 0.000 0.999 282 I CA -0.167 60.963 61.300 -0.284 0.000 1.163 282 I CB 1.280 39.191 38.000 -0.148 0.000 1.316 282 I HN 0.402 nan 8.210 nan 0.000 0.454 283 F N 4.730 124.678 119.950 -0.002 0.000 2.404 283 F HA 0.490 5.016 4.527 -0.000 0.000 0.339 283 F C 0.329 176.186 175.800 0.095 0.000 1.105 283 F CA -0.318 57.707 58.000 0.041 0.000 1.087 283 F CB 1.270 40.308 39.000 0.063 0.000 1.143 283 F HN 0.373 nan 8.300 nan 0.000 0.491 284 C N 2.154 121.619 119.300 0.275 0.000 2.707 284 C HA 0.294 4.754 4.460 -0.000 0.000 0.313 284 C C 1.081 176.192 174.990 0.201 0.000 1.209 284 C CA -0.912 58.238 59.018 0.220 0.000 1.635 284 C CB 1.845 29.656 27.740 0.118 0.000 2.206 284 C HN 0.808 nan 8.230 nan 0.000 0.485 285 N N 0.510 119.310 118.700 0.166 0.000 2.412 285 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 285 N C 0.357 175.915 175.510 0.079 0.000 1.101 285 N CA 0.446 53.568 53.050 0.121 0.000 0.881 285 N CB 0.135 38.684 38.487 0.103 0.000 0.969 285 N HN 0.918 nan 8.380 nan 0.000 0.459 286 T N -3.732 110.860 114.554 0.063 0.000 2.909 286 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 286 T C 0.681 175.360 174.700 -0.035 0.000 1.073 286 T CA -0.847 61.260 62.100 0.012 0.000 0.999 286 T CB 2.381 71.246 68.868 -0.006 0.000 1.098 286 T HN -0.222 nan 8.240 nan 0.000 0.477 287 K N 0.166 120.494 120.400 -0.119 0.000 2.097 287 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 287 K C 2.327 178.747 176.600 -0.300 0.000 1.049 287 K CA 0.850 56.918 56.287 -0.366 0.000 0.933 287 K CB -0.140 32.060 32.500 -0.500 0.000 0.717 287 K HN 0.403 nan 8.250 nan 0.000 0.442 288 R N 2.124 122.539 120.500 -0.142 0.000 2.083 288 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 288 R C 1.894 178.212 176.300 0.029 0.000 1.137 288 R CA 1.814 57.880 56.100 -0.056 0.000 0.951 288 R CB -0.314 29.960 30.300 -0.044 0.000 0.851 288 R HN 0.049 nan 8.270 nan 0.000 0.434 289 K N -0.571 119.853 120.400 0.040 0.000 2.148 289 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 289 K C 1.808 178.521 176.600 0.188 0.000 1.050 289 K CA 1.258 57.641 56.287 0.161 0.000 0.942 289 K CB 0.025 32.596 32.500 0.119 0.000 0.724 289 K HN 0.068 nan 8.250 nan 0.000 0.446 290 V N 1.868 121.821 119.914 0.065 0.000 2.343 290 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 290 V C 1.683 177.815 176.094 0.064 0.000 1.051 290 V CA 2.078 64.403 62.300 0.041 0.000 1.036 290 V CB -0.426 31.424 31.823 0.045 0.000 0.654 290 V HN 0.393 nan 8.190 nan 0.000 0.451 291 D N -1.387 119.063 120.400 0.083 0.000 2.097 291 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 291 D C 1.693 178.058 176.300 0.109 0.000 0.984 291 D CA 1.380 55.447 54.000 0.111 0.000 0.826 291 D CB -0.305 40.567 40.800 0.120 0.000 0.973 291 D HN 0.654 nan 8.370 nan 0.000 0.460 292 W N 1.586 122.866 121.300 -0.032 0.000 2.333 292 W HA -0.202 4.458 4.660 -0.000 0.000 0.316 292 W C 2.027 178.517 176.519 -0.048 0.000 1.215 292 W CA 1.067 58.387 57.345 -0.040 0.000 1.278 292 W CB -0.642 28.790 29.460 -0.047 0.000 1.154 292 W HN -0.010 nan 8.180 nan 0.000 0.486 293 L N 0.881 121.960 121.223 -0.241 0.000 2.083 293 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 293 L C 2.315 179.007 176.870 -0.296 0.000 1.083 293 L CA 2.789 57.312 54.840 -0.528 0.000 0.752 293 L CB -1.320 40.546 42.059 -0.321 0.000 0.899 293 L HN -0.002 nan 8.230 nan 0.000 0.433 294 T N -0.513 113.952 114.554 -0.148 0.000 2.746 294 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 294 T C 1.703 176.357 174.700 -0.076 0.000 1.039 294 T CA 1.492 63.546 62.100 -0.077 0.000 1.142 294 T CB -0.166 68.686 68.868 -0.027 0.000 0.866 294 T HN 0.362 nan 8.240 nan 0.000 0.444 295 E N 1.183 121.316 120.200 -0.112 0.000 2.106 295 E HA -0.029 4.321 4.350 -0.000 0.000 0.192 295 E C 2.369 178.882 176.600 -0.144 0.000 0.984 295 E CA 0.719 57.060 56.400 -0.098 0.000 0.806 295 E CB -0.170 29.484 29.700 -0.078 0.000 0.750 295 E HN 0.355 nan 8.360 nan 0.000 0.458 296 K N 0.327 120.535 120.400 -0.319 0.000 2.032 296 K HA -0.062 4.258 4.320 -0.000 0.000 0.209 296 K C 2.026 178.664 176.600 0.063 0.000 1.048 296 K CA 0.875 56.942 56.287 -0.367 0.000 0.927 296 K CB -0.217 31.713 32.500 -0.949 0.000 0.712 296 K HN 0.158 nan 8.250 nan 0.000 0.441 297 M N 0.360 120.050 119.600 0.149 0.000 2.159 297 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 297 M C 2.021 178.440 176.300 0.199 0.000 1.063 297 M CA 1.468 56.918 55.300 0.250 0.000 1.110 297 M CB -0.812 31.853 32.600 0.108 0.000 1.374 297 M HN 0.114 nan 8.290 nan 0.000 0.411 298 R N 0.017 120.564 120.500 0.079 0.000 2.075 298 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 298 R C 2.050 178.359 176.300 0.016 0.000 1.114 298 R CA 0.988 57.109 56.100 0.035 0.000 0.972 298 R CB -0.168 30.137 30.300 0.009 0.000 0.869 298 R HN 0.492 nan 8.270 nan 0.000 0.437 299 E N 0.424 120.634 120.200 0.017 0.000 2.209 299 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 299 E C 1.194 177.811 176.600 0.028 0.000 0.993 299 E CA 1.144 57.548 56.400 0.006 0.000 0.819 299 E CB 0.013 29.703 29.700 -0.016 0.000 0.745 299 E HN 0.312 nan 8.360 nan 0.000 0.477 300 A N 1.048 123.930 122.820 0.103 0.000 2.370 300 A HA 0.049 4.369 4.320 -0.000 0.000 0.238 300 A C 0.017 177.468 177.584 -0.222 0.000 1.289 300 A CA -0.291 51.799 52.037 0.088 0.000 0.885 300 A CB -0.036 19.206 19.000 0.405 0.000 0.961 300 A HN 0.165 nan 8.150 nan 0.000 0.499 301 N N -1.315 117.267 118.700 -0.197 0.000 2.754 301 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 301 N C -1.025 174.168 175.510 -0.529 0.000 1.093 301 N CA 1.065 53.922 53.050 -0.321 0.000 0.699 301 N CB -1.790 36.489 38.487 -0.345 0.000 1.016 301 N HN 0.467 nan 8.380 nan 0.000 0.552 302 F N 0.415 120.240 119.950 -0.208 0.000 2.443 302 F HA 0.323 4.850 4.527 -0.000 0.000 0.335 302 F C 1.124 176.820 175.800 -0.172 0.000 1.104 302 F CA -0.403 57.361 58.000 -0.394 0.000 1.013 302 F CB 1.400 40.037 39.000 -0.604 0.000 1.136 302 F HN -0.280 nan 8.300 nan 0.000 0.470 303 T N 4.199 118.827 114.554 0.123 0.000 2.729 303 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 303 T C -0.371 174.479 174.700 0.250 0.000 0.928 303 T CA -0.399 61.805 62.100 0.173 0.000 1.045 303 T CB 0.370 69.340 68.868 0.170 0.000 0.902 303 T HN 0.506 nan 8.240 nan 0.000 0.500 304 V N 0.651 120.653 119.914 0.147 0.000 3.188 304 V HA 0.904 5.024 4.120 -0.000 0.000 0.305 304 V C -0.596 175.520 176.094 0.035 0.000 1.232 304 V CA -1.007 61.357 62.300 0.106 0.000 1.043 304 V CB 2.292 34.166 31.823 0.084 0.000 1.068 304 V HN 0.689 nan 8.190 nan 0.000 0.439 305 S N 1.171 116.858 115.700 -0.022 0.000 2.566 305 S HA 0.932 5.402 4.470 -0.000 0.000 0.298 305 S C -0.325 174.196 174.600 -0.132 0.000 1.083 305 S CA -0.245 57.919 58.200 -0.061 0.000 0.978 305 S CB 1.736 64.897 63.200 -0.065 0.000 1.073 305 S HN 1.560 nan 8.310 nan 0.000 0.491 306 S N 1.247 116.882 115.700 -0.108 0.000 2.595 306 S HA 0.858 5.328 4.470 -0.000 0.000 0.281 306 S C -0.881 173.659 174.600 -0.099 0.000 1.117 306 S CA -0.790 57.347 58.200 -0.106 0.000 0.873 306 S CB 1.650 64.837 63.200 -0.022 0.000 1.108 306 S HN 0.764 nan 8.310 nan 0.000 0.477 307 M N 2.151 121.712 119.600 -0.065 0.000 2.365 307 M HA 0.514 4.994 4.480 -0.000 0.000 0.288 307 M C -2.177 174.173 176.300 0.083 0.000 1.152 307 M CA -0.155 55.115 55.300 -0.049 0.000 0.948 307 M CB 2.035 34.644 32.600 0.014 0.000 1.729 307 M HN 1.289 nan 8.290 nan 0.000 0.487 308 H N 0.600 119.713 119.070 0.071 0.000 2.950 308 H HA 0.505 5.061 4.556 -0.000 0.000 0.307 308 H C 0.380 175.753 175.328 0.075 0.000 1.403 308 H CA -0.344 55.756 56.048 0.086 0.000 1.145 308 H CB 0.489 30.293 29.762 0.070 0.000 1.844 308 H HN 0.567 nan 8.280 nan 0.000 0.515 309 G N -0.460 108.501 108.800 0.269 0.000 2.450 309 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 309 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 309 G C 0.494 175.493 174.900 0.165 0.000 1.130 309 G CA 1.130 46.335 45.100 0.174 0.000 0.760 309 G HN 0.700 nan 8.290 nan 0.000 0.557 310 D N 0.108 120.697 120.400 0.316 0.000 2.349 310 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 310 D C 1.222 177.573 176.300 0.085 0.000 1.029 310 D CA 0.176 54.300 54.000 0.207 0.000 0.879 310 D CB 0.068 41.020 40.800 0.254 0.000 0.906 310 D HN 0.315 nan 8.370 nan 0.000 0.528 311 M N 1.784 121.343 119.600 -0.069 0.000 2.250 311 M HA 0.218 4.697 4.480 -0.000 0.000 0.344 311 M C -2.112 174.163 176.300 -0.041 0.000 1.150 311 M CA -1.590 53.635 55.300 -0.124 0.000 1.147 311 M CB 1.037 33.478 32.600 -0.265 0.000 1.498 311 M HN -0.269 nan 8.290 nan 0.000 0.461 312 P HA -0.042 nan 4.420 nan 0.000 0.269 312 P C -0.300 176.998 177.300 -0.003 0.000 1.209 312 P CA 0.072 63.170 63.100 -0.003 0.000 0.776 312 P CB 0.695 32.395 31.700 0.000 0.000 0.876 313 Q N 2.223 122.028 119.800 0.007 0.000 2.181 313 Q HA -0.202 4.138 4.340 -0.000 0.000 0.205 313 Q C 1.633 177.640 176.000 0.011 0.000 0.980 313 Q CA 1.996 57.805 55.803 0.011 0.000 0.862 313 Q CB -0.426 28.321 28.738 0.015 0.000 0.905 313 Q HN 0.285 nan 8.270 nan 0.000 0.429 314 K N 0.060 120.465 120.400 0.009 0.000 2.148 314 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 314 K C 1.866 178.472 176.600 0.010 0.000 1.050 314 K CA 1.253 57.547 56.287 0.011 0.000 0.942 314 K CB -0.155 32.351 32.500 0.010 0.000 0.724 314 K HN 0.478 nan 8.250 nan 0.000 0.446 315 E N 1.039 121.240 120.200 0.002 0.000 2.076 315 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 315 E C 2.022 178.623 176.600 0.001 0.000 0.979 315 E CA 0.413 56.810 56.400 -0.005 0.000 0.807 315 E CB 0.249 29.934 29.700 -0.024 0.000 0.761 315 E HN 0.146 nan 8.360 nan 0.000 0.454 316 R N 0.676 121.177 120.500 0.001 0.000 2.082 316 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 316 R C 2.510 178.840 176.300 0.049 0.000 1.136 316 R CA 2.032 58.144 56.100 0.021 0.000 0.935 316 R CB -0.520 29.794 30.300 0.023 0.000 0.842 316 R HN 0.421 nan 8.270 nan 0.000 0.430 317 E N 0.138 120.363 120.200 0.041 0.000 2.204 317 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 317 E C 1.916 178.551 176.600 0.059 0.000 0.990 317 E CA 1.475 57.905 56.400 0.050 0.000 0.821 317 E CB -0.203 29.517 29.700 0.034 0.000 0.750 317 E HN 0.088 nan 8.360 nan 0.000 0.477 318 S N 0.508 116.236 115.700 0.046 0.000 2.348 318 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 318 S C 1.993 176.632 174.600 0.065 0.000 1.033 318 S CA 1.125 59.353 58.200 0.046 0.000 1.010 318 S CB -0.188 63.030 63.200 0.030 0.000 0.891 318 S HN 0.291 nan 8.310 nan 0.000 0.442 319 I N 1.990 122.596 120.570 0.061 0.000 2.163 319 I HA -0.166 4.004 4.170 -0.000 0.000 0.243 319 I C 2.501 178.706 176.117 0.148 0.000 1.085 319 I CA 1.395 62.738 61.300 0.073 0.000 1.347 319 I CB -1.306 36.712 38.000 0.030 0.000 1.044 319 I HN 0.395 nan 8.210 nan 0.000 0.408 320 M N 0.464 120.170 119.600 0.175 0.000 2.082 320 M HA -0.251 4.229 4.480 -0.000 0.000 0.258 320 M C 2.283 178.724 176.300 0.237 0.000 1.071 320 M CA 1.694 57.151 55.300 0.262 0.000 1.103 320 M CB -1.290 31.429 32.600 0.198 0.000 1.307 320 M HN 0.234 nan 8.290 nan 0.000 0.409 321 K N 0.308 120.797 120.400 0.148 0.000 2.044 321 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 321 K C 1.936 178.605 176.600 0.116 0.000 1.049 321 K CA 1.998 58.352 56.287 0.111 0.000 0.927 321 K CB -0.225 32.318 32.500 0.073 0.000 0.713 321 K HN 0.412 nan 8.250 nan 0.000 0.443 322 E N -0.656 119.619 120.200 0.126 0.000 2.110 322 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 322 E C 1.841 178.541 176.600 0.166 0.000 0.988 322 E CA 1.021 57.492 56.400 0.118 0.000 0.804 322 E CB -0.138 29.626 29.700 0.107 0.000 0.745 322 E HN 0.365 nan 8.360 nan 0.000 0.458 323 F N 1.294 121.272 119.950 0.046 0.000 2.187 323 F HA 0.085 4.612 4.527 -0.000 0.000 0.295 323 F C 2.260 178.100 175.800 0.066 0.000 1.091 323 F CA 1.007 59.031 58.000 0.040 0.000 1.308 323 F CB -0.007 39.020 39.000 0.044 0.000 1.030 323 F HN -0.128 nan 8.300 nan 0.000 0.487 324 R N -0.227 120.354 120.500 0.134 0.000 2.096 324 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 324 R C 2.411 178.686 176.300 -0.043 0.000 1.127 324 R CA 1.627 57.749 56.100 0.037 0.000 0.968 324 R CB -0.651 29.711 30.300 0.104 0.000 0.861 324 R HN 0.402 nan 8.270 nan 0.000 0.440 325 S N -1.100 114.590 115.700 -0.016 0.000 2.489 325 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 325 S C 1.513 176.075 174.600 -0.063 0.000 0.995 325 S CA 0.702 58.885 58.200 -0.027 0.000 0.934 325 S CB 0.490 63.691 63.200 0.002 0.000 0.771 325 S HN 0.522 nan 8.310 nan 0.000 0.522 326 G N 0.501 109.235 108.800 -0.111 0.000 2.175 326 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 326 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 326 G C 0.983 175.848 174.900 -0.059 0.000 0.982 326 G CA 0.242 45.263 45.100 -0.131 0.000 0.641 326 G HN 1.161 nan 8.290 nan 0.000 0.527 327 A N -0.113 122.698 122.820 -0.015 0.000 1.940 327 A HA 0.399 4.719 4.320 -0.000 0.000 0.219 327 A C 1.780 179.388 177.584 0.039 0.000 1.176 327 A CA 2.349 54.395 52.037 0.017 0.000 0.631 327 A CB -0.359 18.661 19.000 0.033 0.000 0.814 327 A HN 1.987 nan 8.150 nan 0.000 0.446 328 S N -2.346 113.397 115.700 0.072 0.000 2.503 328 S HA 0.697 5.167 4.470 -0.000 0.000 0.301 328 S C 0.158 174.833 174.600 0.124 0.000 1.087 328 S CA -0.815 57.459 58.200 0.124 0.000 1.042 328 S CB 1.963 65.274 63.200 0.184 0.000 1.043 328 S HN 0.351 nan 8.310 nan 0.000 0.489 329 R N 0.721 121.282 120.500 0.102 0.000 2.225 329 R HA 0.325 4.665 4.340 -0.000 0.000 0.194 329 R C -0.546 175.847 176.300 0.155 0.000 0.957 329 R CA 0.315 56.444 56.100 0.048 0.000 1.042 329 R CB 0.537 30.815 30.300 -0.036 0.000 1.004 329 R HN 0.532 nan 8.270 nan 0.000 0.509 330 V N 2.246 122.246 119.914 0.143 0.000 2.444 330 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 330 V C -1.096 174.958 176.094 -0.066 0.000 1.022 330 V CA -0.866 61.465 62.300 0.051 0.000 0.850 330 V CB 1.777 33.599 31.823 -0.003 0.000 0.992 330 V HN 0.002 nan 8.190 nan 0.000 0.426 331 L N 6.780 127.804 121.223 -0.332 0.000 2.322 331 L HA 0.700 5.040 4.340 -0.000 0.000 0.281 331 L C -0.637 175.895 176.870 -0.563 0.000 1.014 331 L CA 0.033 54.475 54.840 -0.663 0.000 0.815 331 L CB 1.479 42.601 42.059 -1.562 0.000 1.247 331 L HN 0.546 nan 8.230 nan 0.000 0.421 332 I N 4.168 124.492 120.570 -0.411 0.000 2.378 332 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 332 I C -0.041 175.899 176.117 -0.296 0.000 0.992 332 I CA -0.209 60.899 61.300 -0.320 0.000 1.154 332 I CB 1.703 39.595 38.000 -0.179 0.000 1.315 332 I HN 0.699 nan 8.210 nan 0.000 0.448 333 S N 3.373 118.896 115.700 -0.295 0.000 2.688 333 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 333 S C -0.353 174.302 174.600 0.091 0.000 1.175 333 S CA -0.417 57.720 58.200 -0.105 0.000 0.818 333 S CB 1.739 64.831 63.200 -0.181 0.000 1.157 333 S HN 0.729 nan 8.310 nan 0.000 0.482 334 T N -0.366 114.329 114.554 0.235 0.000 2.888 334 T HA 0.452 4.802 4.350 -0.000 0.000 0.283 334 T C 0.177 175.144 174.700 0.445 0.000 1.013 334 T CA -0.345 61.933 62.100 0.296 0.000 0.938 334 T CB -0.144 68.850 68.868 0.209 0.000 1.298 334 T HN 0.493 nan 8.240 nan 0.000 0.580 335 D N 0.074 120.661 120.400 0.313 0.000 2.392 335 D HA -0.026 4.614 4.640 -0.000 0.000 0.228 335 D C 1.775 178.222 176.300 0.245 0.000 1.003 335 D CA 0.201 54.346 54.000 0.242 0.000 0.917 335 D CB -0.196 40.663 40.800 0.098 0.000 0.890 335 D HN 0.333 nan 8.370 nan 0.000 0.532 336 V N -1.019 119.060 119.914 0.275 0.000 2.913 336 V HA -0.147 3.973 4.120 -0.000 0.000 0.260 336 V C 1.035 177.260 176.094 0.218 0.000 1.098 336 V CA 1.075 63.501 62.300 0.210 0.000 1.121 336 V CB -0.277 31.670 31.823 0.207 0.000 0.714 336 V HN 0.274 nan 8.190 nan 0.000 0.487 337 W N -1.225 120.215 121.300 0.234 0.000 3.132 337 W HA 0.480 5.139 4.660 -0.000 0.000 0.364 337 W C 1.929 178.691 176.519 0.404 0.000 1.129 337 W CA 0.373 57.879 57.345 0.268 0.000 1.815 337 W CB 0.256 29.819 29.460 0.172 0.000 1.099 337 W HN 0.223 nan 8.180 nan 0.000 0.605 338 A N 0.229 123.300 122.820 0.418 0.000 1.968 338 A HA 0.101 4.421 4.320 -0.000 0.000 0.217 338 A C 1.226 178.875 177.584 0.108 0.000 1.169 338 A CA 0.808 52.927 52.037 0.136 0.000 0.638 338 A CB -0.131 18.811 19.000 -0.096 0.000 0.812 338 A HN 0.113 nan 8.150 nan 0.000 0.446 339 R N -2.332 118.180 120.500 0.020 0.000 2.589 339 R HA 0.473 4.813 4.340 -0.000 0.000 0.293 339 R C 1.198 177.476 176.300 -0.036 0.000 0.963 339 R CA 0.140 56.219 56.100 -0.035 0.000 0.905 339 R CB 1.101 31.283 30.300 -0.197 0.000 1.144 339 R HN 0.407 nan 8.270 nan 0.000 0.459 340 G N 2.136 110.956 108.800 0.034 0.000 2.448 340 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 340 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 340 G C 0.378 175.248 174.900 -0.050 0.000 0.997 340 G CA 0.438 45.546 45.100 0.012 0.000 0.635 340 G HN 0.451 nan 8.290 nan 0.000 0.556 341 L N 1.056 122.163 121.223 -0.193 0.000 2.540 341 L HA 0.274 4.614 4.340 -0.000 0.000 0.276 341 L C 0.219 177.034 176.870 -0.093 0.000 1.212 341 L CA 0.338 54.971 54.840 -0.344 0.000 0.893 341 L CB 0.435 41.835 42.059 -1.098 0.000 1.138 341 L HN 0.284 nan 8.230 nan 0.000 0.491 342 D N 3.094 123.493 120.400 -0.002 0.000 2.414 342 D HA 0.446 5.086 4.640 -0.000 0.000 0.232 342 D C -1.007 175.389 176.300 0.160 0.000 1.070 342 D CA -0.259 53.804 54.000 0.106 0.000 0.839 342 D CB 1.367 42.221 40.800 0.089 0.000 1.079 342 D HN 0.112 nan 8.370 nan 0.000 0.521 343 V N 6.956 127.001 119.914 0.219 0.000 2.538 343 V HA 0.221 4.341 4.120 -0.000 0.000 0.265 343 V C -1.662 174.496 176.094 0.108 0.000 0.977 343 V CA -1.171 61.232 62.300 0.172 0.000 0.852 343 V CB 1.479 33.460 31.823 0.264 0.000 1.058 343 V HN 0.541 nan 8.190 nan 0.000 0.462 344 P HA -0.211 nan 4.420 nan 0.000 0.218 344 P C 1.518 178.834 177.300 0.026 0.000 1.147 344 P CA 1.227 64.361 63.100 0.057 0.000 0.827 344 P CB 0.279 32.004 31.700 0.040 0.000 0.778 345 Q N -0.813 118.976 119.800 -0.018 0.000 2.435 345 Q HA 0.017 4.357 4.340 -0.000 0.000 0.207 345 Q C 0.750 176.721 176.000 -0.049 0.000 0.956 345 Q CA 0.320 56.092 55.803 -0.051 0.000 0.917 345 Q CB -0.607 28.067 28.738 -0.107 0.000 0.997 345 Q HN 0.248 nan 8.270 nan 0.000 0.497 346 V N 0.710 120.616 119.914 -0.014 0.000 2.508 346 V HA 0.243 4.363 4.120 -0.000 0.000 0.281 346 V C 0.753 176.874 176.094 0.045 0.000 1.041 346 V CA 0.707 63.020 62.300 0.023 0.000 1.016 346 V CB 1.394 33.289 31.823 0.120 0.000 0.984 346 V HN 0.222 nan 8.190 nan 0.000 0.478 347 S N 4.789 120.506 115.700 0.028 0.000 2.666 347 S HA 0.391 4.861 4.470 -0.000 0.000 0.239 347 S C -0.254 174.371 174.600 0.042 0.000 1.031 347 S CA -0.201 58.020 58.200 0.035 0.000 1.015 347 S CB 0.440 63.653 63.200 0.020 0.000 0.981 347 S HN 0.932 nan 8.310 nan 0.000 0.547 348 L N 2.400 123.646 121.223 0.037 0.000 2.409 348 L HA 0.678 5.018 4.340 -0.000 0.000 0.272 348 L C -1.731 175.162 176.870 0.038 0.000 0.980 348 L CA -0.959 53.905 54.840 0.041 0.000 0.826 348 L CB 1.645 43.717 42.059 0.022 0.000 1.268 348 L HN 0.120 nan 8.230 nan 0.000 0.407 349 I N 5.782 126.386 120.570 0.056 0.000 2.474 349 I HA 0.463 4.633 4.170 -0.000 0.000 0.294 349 I C -0.519 175.624 176.117 0.043 0.000 1.005 349 I CA -0.597 60.745 61.300 0.071 0.000 1.113 349 I CB 1.966 40.043 38.000 0.129 0.000 1.289 349 I HN 0.389 nan 8.210 nan 0.000 0.436 350 I N 5.384 125.960 120.570 0.010 0.000 2.410 350 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 350 I C -0.101 175.997 176.117 -0.032 0.000 1.009 350 I CA -0.576 60.661 61.300 -0.104 0.000 1.111 350 I CB 1.350 39.229 38.000 -0.201 0.000 1.262 350 I HN 0.388 nan 8.210 nan 0.000 0.443 351 N N 5.830 124.498 118.700 -0.055 0.000 2.719 351 N HA 0.073 4.813 4.740 -0.000 0.000 0.243 351 N C 0.877 176.363 175.510 -0.039 0.000 1.104 351 N CA -0.145 52.951 53.050 0.077 0.000 0.981 351 N CB 0.466 39.037 38.487 0.141 0.000 1.290 351 N HN 0.488 nan 8.380 nan 0.000 0.513 352 Y N 1.141 121.377 120.300 -0.107 0.000 2.165 352 Y HA -0.188 4.362 4.550 -0.000 0.000 0.286 352 Y C 0.049 176.067 175.900 0.196 0.000 1.155 352 Y CA 1.438 59.544 58.100 0.008 0.000 1.164 352 Y CB 0.464 39.007 38.460 0.138 0.000 0.978 352 Y HN 0.310 nan 8.280 nan 0.000 0.513 353 D N -0.596 120.009 120.400 0.342 0.000 2.342 353 D HA 0.311 4.951 4.640 -0.000 0.000 0.243 353 D C -0.837 175.578 176.300 0.193 0.000 1.019 353 D CA -0.435 53.718 54.000 0.256 0.000 0.864 353 D CB 1.735 42.687 40.800 0.253 0.000 1.315 353 D HN 0.000 nan 8.370 nan 0.000 0.468 354 L N 2.600 123.914 121.223 0.152 0.000 2.417 354 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 354 L C -1.783 175.160 176.870 0.122 0.000 1.158 354 L CA -1.408 53.517 54.840 0.141 0.000 0.819 354 L CB 0.390 42.511 42.059 0.103 0.000 1.112 354 L HN 0.131 nan 8.230 nan 0.000 0.458 355 P HA 0.018 nan 4.420 nan 0.000 0.269 355 P C -0.463 176.883 177.300 0.077 0.000 1.215 355 P CA -0.299 62.853 63.100 0.088 0.000 0.780 355 P CB 0.681 32.435 31.700 0.091 0.000 0.898 356 N N 0.752 119.487 118.700 0.058 0.000 2.550 356 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 356 N C 0.405 175.936 175.510 0.036 0.000 1.110 356 N CA 0.721 53.796 53.050 0.043 0.000 0.912 356 N CB -0.348 38.160 38.487 0.035 0.000 0.968 356 N HN 0.629 nan 8.380 nan 0.000 0.448 357 N N -1.964 116.768 118.700 0.054 0.000 2.825 357 N HA 0.266 5.006 4.740 -0.000 0.000 0.253 357 N C 0.210 175.778 175.510 0.097 0.000 1.426 357 N CA -0.751 52.328 53.050 0.047 0.000 0.851 357 N CB 1.126 39.639 38.487 0.044 0.000 1.470 357 N HN -0.338 nan 8.380 nan 0.000 0.517 358 R N -0.477 120.072 120.500 0.082 0.000 2.092 358 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 358 R C 0.632 177.154 176.300 0.371 0.000 1.119 358 R CA 1.321 57.548 56.100 0.211 0.000 0.970 358 R CB -0.269 30.057 30.300 0.042 0.000 0.864 358 R HN 0.607 nan 8.270 nan 0.000 0.440 359 E N 1.115 121.490 120.200 0.292 0.000 2.051 359 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 359 E C 1.932 178.711 176.600 0.298 0.000 0.991 359 E CA 0.979 57.569 56.400 0.316 0.000 0.799 359 E CB -0.257 29.609 29.700 0.278 0.000 0.748 359 E HN 0.233 nan 8.360 nan 0.000 0.449 360 L N -0.253 121.104 121.223 0.222 0.000 2.127 360 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 360 L C 2.239 179.159 176.870 0.082 0.000 1.089 360 L CA 1.121 56.047 54.840 0.143 0.000 0.757 360 L CB -0.359 41.737 42.059 0.062 0.000 0.899 360 L HN 0.233 nan 8.230 nan 0.000 0.434 361 Y N 0.712 121.027 120.300 0.025 0.000 2.097 361 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 361 Y C 2.316 178.169 175.900 -0.080 0.000 1.152 361 Y CA 1.725 59.815 58.100 -0.017 0.000 1.136 361 Y CB -0.155 38.329 38.460 0.039 0.000 0.975 361 Y HN -0.011 nan 8.280 nan 0.000 0.498 362 I N 0.006 120.508 120.570 -0.112 0.000 2.286 362 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 362 I C 2.451 178.369 176.117 -0.332 0.000 1.115 362 I CA 1.593 62.699 61.300 -0.322 0.000 1.392 362 I CB -0.756 37.006 38.000 -0.398 0.000 1.065 362 I HN 0.351 nan 8.210 nan 0.000 0.418 363 H N -0.077 118.916 119.070 -0.128 0.000 2.363 363 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 363 H C 2.504 177.760 175.328 -0.122 0.000 1.074 363 H CA 1.181 57.174 56.048 -0.092 0.000 1.354 363 H CB -0.035 29.693 29.762 -0.057 0.000 1.397 363 H HN 0.259 nan 8.280 nan 0.000 0.516 364 R N 0.680 121.093 120.500 -0.144 0.000 2.070 364 R HA -0.094 4.246 4.340 -0.000 0.000 0.233 364 R C 2.642 178.891 176.300 -0.084 0.000 1.137 364 R CA 1.657 57.574 56.100 -0.307 0.000 0.945 364 R CB -0.270 29.623 30.300 -0.678 0.000 0.845 364 R HN 0.371 nan 8.270 nan 0.000 0.430 365 I N -2.701 117.718 120.570 -0.252 0.000 2.614 365 I HA 0.047 4.216 4.170 -0.000 0.000 0.258 365 I C 1.861 177.935 176.117 -0.072 0.000 1.189 365 I CA 1.551 62.743 61.300 -0.181 0.000 1.462 365 I CB -0.536 37.236 38.000 -0.380 0.000 1.092 365 I HN 0.059 nan 8.210 nan 0.000 0.442 366 G N 1.219 109.969 108.800 -0.083 0.000 2.625 366 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 366 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 366 G C 1.524 176.475 174.900 0.085 0.000 1.132 366 G CA -0.062 45.022 45.100 -0.025 0.000 0.782 366 G HN 0.205 nan 8.290 nan 0.000 0.538 367 R N 0.774 121.378 120.500 0.174 0.000 2.235 367 R HA 0.045 4.384 4.340 -0.000 0.000 0.213 367 R C 1.687 178.121 176.300 0.223 0.000 1.059 367 R CA 0.629 56.904 56.100 0.292 0.000 0.997 367 R CB -0.564 30.032 30.300 0.493 0.000 0.884 367 R HN 0.518 nan 8.270 nan 0.000 0.462 368 S N -2.062 113.722 115.700 0.141 0.000 2.747 368 S HA 0.543 5.013 4.470 -0.000 0.000 0.300 368 S C 0.827 175.466 174.600 0.065 0.000 1.121 368 S CA -0.084 58.175 58.200 0.100 0.000 0.995 368 S CB 1.888 65.132 63.200 0.074 0.000 1.113 368 S HN 0.305 nan 8.310 nan 0.000 0.547 369 G N 1.181 110.011 108.800 0.051 0.000 2.305 369 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.287 369 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.287 369 G C 0.001 174.926 174.900 0.041 0.000 1.036 369 G CA -0.109 45.010 45.100 0.032 0.000 0.887 369 G HN 0.692 nan 8.290 nan 0.000 0.505 370 R N -0.971 119.574 120.500 0.076 0.000 2.570 370 R HA 0.138 4.478 4.340 -0.000 0.000 0.277 370 R C 0.797 177.184 176.300 0.145 0.000 1.039 370 R CA -0.498 55.668 56.100 0.109 0.000 1.065 370 R CB -0.343 30.034 30.300 0.128 0.000 0.964 370 R HN 0.657 nan 8.270 nan 0.000 0.428 371 Y N 0.923 121.224 120.300 0.002 0.000 2.980 371 Y HA -0.348 4.202 4.550 -0.000 0.000 0.199 371 Y C 1.255 177.147 175.900 -0.014 0.000 1.319 371 Y CA 1.573 59.663 58.100 -0.016 0.000 0.877 371 Y CB -1.091 37.356 38.460 -0.022 0.000 1.259 371 Y HN 1.059 nan 8.280 nan 0.000 0.437 372 G N 0.851 109.547 108.800 -0.173 0.000 2.267 372 G HA2 -0.367 3.592 3.960 -0.000 0.000 0.257 372 G HA3 -0.367 3.592 3.960 -0.000 0.000 0.257 372 G C 0.696 175.575 174.900 -0.036 0.000 0.998 372 G CA 0.193 45.214 45.100 -0.131 0.000 0.620 372 G HN 0.620 nan 8.290 nan 0.000 0.529 373 R N 0.743 121.250 120.500 0.012 0.000 2.811 373 R HA 0.348 4.688 4.340 -0.000 0.000 0.265 373 R C 0.462 176.768 176.300 0.011 0.000 1.026 373 R CA 0.288 56.402 56.100 0.023 0.000 1.142 373 R CB 0.346 30.671 30.300 0.043 0.000 1.027 373 R HN 0.246 nan 8.270 nan 0.000 0.465 374 K N 0.634 121.044 120.400 0.015 0.000 2.205 374 K HA 0.321 4.641 4.320 -0.000 0.000 0.279 374 K C 0.124 176.740 176.600 0.026 0.000 1.027 374 K CA -0.242 56.055 56.287 0.016 0.000 0.932 374 K CB 1.683 34.196 32.500 0.022 0.000 1.032 374 K HN 0.738 nan 8.250 nan 0.000 0.466 375 G N 0.526 109.342 108.800 0.027 0.000 2.725 375 G HA2 0.599 4.559 3.960 -0.000 0.000 0.288 375 G HA3 0.599 4.559 3.960 -0.000 0.000 0.288 375 G C -1.508 173.425 174.900 0.055 0.000 1.399 375 G CA -0.501 44.622 45.100 0.038 0.000 0.859 375 G HN 0.335 nan 8.290 nan 0.000 0.479 376 V N -0.252 119.708 119.914 0.077 0.000 2.760 376 V HA 0.791 4.911 4.120 -0.000 0.000 0.309 376 V C -0.130 176.029 176.094 0.109 0.000 1.077 376 V CA -0.663 61.717 62.300 0.134 0.000 0.910 376 V CB 1.613 33.559 31.823 0.205 0.000 1.008 376 V HN 1.341 nan 8.190 nan 0.000 0.424 377 A N 5.648 128.530 122.820 0.103 0.000 2.330 377 A HA 0.922 5.241 4.320 -0.000 0.000 0.313 377 A C -0.982 176.713 177.584 0.183 0.000 1.124 377 A CA -0.442 51.647 52.037 0.087 0.000 0.774 377 A CB 0.869 19.868 19.000 -0.002 0.000 1.198 377 A HN 0.756 nan 8.150 nan 0.000 0.465 378 I N 3.063 123.737 120.570 0.172 0.000 2.418 378 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 378 I C -0.695 175.511 176.117 0.148 0.000 1.008 378 I CA -0.696 60.744 61.300 0.233 0.000 1.104 378 I CB 1.842 39.977 38.000 0.226 0.000 1.264 378 I HN 0.572 nan 8.210 nan 0.000 0.438 379 N N 6.199 125.066 118.700 0.278 0.000 2.419 379 N HA 0.373 5.113 4.740 -0.000 0.000 0.277 379 N C -1.030 174.725 175.510 0.409 0.000 1.006 379 N CA -0.423 52.787 53.050 0.267 0.000 0.923 379 N CB 1.559 40.245 38.487 0.331 0.000 1.140 379 N HN 0.246 nan 8.380 nan 0.000 0.488 380 F N 1.601 121.638 119.950 0.144 0.000 2.420 380 F HA 0.258 4.785 4.527 -0.000 0.000 0.352 380 F C 0.744 176.582 175.800 0.064 0.000 1.108 380 F CA -1.252 56.793 58.000 0.075 0.000 1.162 380 F CB 0.601 39.557 39.000 -0.074 0.000 1.118 380 F HN 0.067 nan 8.300 nan 0.000 0.510 381 V N 1.066 121.126 119.914 0.245 0.000 2.638 381 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 381 V C -0.680 175.445 176.094 0.052 0.000 1.052 381 V CA -1.232 61.130 62.300 0.103 0.000 0.885 381 V CB 1.772 33.593 31.823 -0.003 0.000 0.999 381 V HN 0.662 nan 8.190 nan 0.000 0.424 382 K N 3.658 124.074 120.400 0.025 0.000 2.156 382 K HA 0.423 4.743 4.320 -0.000 0.000 0.271 382 K C 1.048 177.638 176.600 -0.017 0.000 0.995 382 K CA -0.489 55.799 56.287 0.001 0.000 0.890 382 K CB 0.920 33.418 32.500 -0.004 0.000 1.073 382 K HN 0.886 nan 8.250 nan 0.000 0.454 383 N N 2.249 120.937 118.700 -0.019 0.000 1.162 383 N HA -0.364 4.376 4.740 -0.000 0.000 0.122 383 N C 0.741 176.226 175.510 -0.041 0.000 0.238 383 N CA 2.557 55.591 53.050 -0.026 0.000 1.011 383 N CB -0.826 37.646 38.487 -0.024 0.000 1.065 383 N HN 0.709 nan 8.380 nan 0.000 1.147 384 D N 0.997 121.375 120.400 -0.036 0.000 2.123 384 D HA -0.095 4.545 4.640 -0.000 0.000 0.196 384 D C 1.202 177.471 176.300 -0.051 0.000 0.992 384 D CA 1.008 54.984 54.000 -0.041 0.000 0.833 384 D CB -0.650 40.132 40.800 -0.032 0.000 0.954 384 D HN 0.393 nan 8.370 nan 0.000 0.455 385 D N 0.415 120.792 120.400 -0.040 0.000 2.292 385 D HA -0.192 4.448 4.640 -0.000 0.000 0.205 385 D C 2.028 178.280 176.300 -0.081 0.000 0.994 385 D CA 0.333 54.310 54.000 -0.038 0.000 0.897 385 D CB -0.224 40.574 40.800 -0.003 0.000 0.907 385 D HN 0.247 nan 8.370 nan 0.000 0.467 386 I N 1.170 121.663 120.570 -0.129 0.000 2.361 386 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 386 I C 2.140 178.158 176.117 -0.165 0.000 1.133 386 I CA 1.207 62.372 61.300 -0.225 0.000 1.413 386 I CB -0.038 37.782 38.000 -0.299 0.000 1.073 386 I HN -0.156 nan 8.210 nan 0.000 0.424 387 R N -0.058 120.377 120.500 -0.108 0.000 2.096 387 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 387 R C 2.291 178.545 176.300 -0.077 0.000 1.127 387 R CA 1.805 57.856 56.100 -0.082 0.000 0.968 387 R CB -0.436 29.828 30.300 -0.060 0.000 0.861 387 R HN 0.377 nan 8.270 nan 0.000 0.440 388 I N 0.248 120.775 120.570 -0.073 0.000 2.202 388 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 388 I C 2.179 178.241 176.117 -0.092 0.000 1.091 388 I CA 0.774 62.033 61.300 -0.068 0.000 1.368 388 I CB -0.200 37.772 38.000 -0.046 0.000 1.058 388 I HN 0.112 nan 8.210 nan 0.000 0.410 389 L N 0.707 121.866 121.223 -0.108 0.000 2.083 389 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 389 L C 2.556 179.349 176.870 -0.130 0.000 1.083 389 L CA 1.792 56.544 54.840 -0.146 0.000 0.752 389 L CB -0.643 41.344 42.059 -0.120 0.000 0.899 389 L HN 0.094 nan 8.230 nan 0.000 0.433 390 R N -0.269 120.169 120.500 -0.103 0.000 2.115 390 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 390 R C 1.843 178.117 176.300 -0.042 0.000 1.111 390 R CA 1.191 57.254 56.100 -0.062 0.000 0.976 390 R CB -0.853 29.410 30.300 -0.061 0.000 0.870 390 R HN 0.440 nan 8.270 nan 0.000 0.445 391 D N 0.639 121.005 120.400 -0.056 0.000 2.144 391 D HA -0.061 4.578 4.640 -0.000 0.000 0.200 391 D C 2.018 178.301 176.300 -0.027 0.000 0.978 391 D CA 0.777 54.750 54.000 -0.045 0.000 0.833 391 D CB -0.134 40.625 40.800 -0.068 0.000 0.961 391 D HN 0.177 nan 8.370 nan 0.000 0.470 392 I N 0.934 121.472 120.570 -0.054 0.000 2.179 392 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 392 I C 2.464 178.638 176.117 0.095 0.000 1.088 392 I CA 1.031 62.331 61.300 0.001 0.000 1.357 392 I CB -0.182 37.690 38.000 -0.212 0.000 1.051 392 I HN 0.019 nan 8.210 nan 0.000 0.409 393 E N 0.725 120.929 120.200 0.006 0.000 2.085 393 E HA -0.327 4.023 4.350 -0.000 0.000 0.194 393 E C 2.209 178.856 176.600 0.079 0.000 0.994 393 E CA 1.629 58.061 56.400 0.053 0.000 0.801 393 E CB -0.033 29.685 29.700 0.030 0.000 0.743 393 E HN 0.490 nan 8.360 nan 0.000 0.453 394 Q N -0.728 119.102 119.800 0.051 0.000 2.049 394 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 394 Q C 2.088 178.108 176.000 0.034 0.000 0.971 394 Q CA 1.373 57.199 55.803 0.038 0.000 0.833 394 Q CB -0.278 28.475 28.738 0.025 0.000 0.896 394 Q HN 0.356 nan 8.270 nan 0.000 0.434 395 Y N 0.147 120.365 120.300 -0.137 0.000 2.053 395 Y HA -0.257 4.293 4.550 -0.000 0.000 0.277 395 Y C 0.089 175.794 175.900 -0.325 0.000 1.159 395 Y CA 1.394 59.322 58.100 -0.286 0.000 1.125 395 Y CB -0.579 37.605 38.460 -0.461 0.000 0.969 395 Y HN 0.087 nan 8.280 nan 0.000 0.492 396 Y N -0.763 119.512 120.300 -0.041 0.000 2.295 396 Y HA 0.284 4.834 4.550 -0.000 0.000 0.331 396 Y C 0.957 176.820 175.900 -0.062 0.000 1.311 396 Y CA -0.196 57.831 58.100 -0.122 0.000 1.430 396 Y CB 0.627 39.084 38.460 -0.005 0.000 1.339 396 Y HN -0.272 nan 8.280 nan 0.000 0.552 397 S N 0.608 116.360 115.700 0.087 0.000 2.514 397 S HA 0.192 4.662 4.470 -0.000 0.000 0.179 397 S C -0.045 174.590 174.600 0.058 0.000 1.409 397 S CA -0.448 57.779 58.200 0.044 0.000 1.138 397 S CB 0.049 63.254 63.200 0.008 0.000 1.217 397 S HN 0.666 nan 8.310 nan 0.000 0.493 398 T N 1.388 115.993 114.554 0.085 0.000 2.819 398 T HA 0.504 4.854 4.350 -0.000 0.000 0.271 398 T C -1.253 173.476 174.700 0.048 0.000 0.986 398 T CA -0.473 61.664 62.100 0.062 0.000 0.989 398 T CB 1.033 69.950 68.868 0.082 0.000 1.396 398 T HN 0.356 nan 8.240 nan 0.000 0.597 399 Q N 0.940 120.757 119.800 0.029 0.000 2.274 399 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 399 Q C -1.316 174.692 176.000 0.013 0.000 1.015 399 Q CA -0.374 55.446 55.803 0.027 0.000 0.775 399 Q CB 2.084 30.831 28.738 0.015 0.000 1.256 399 Q HN 0.542 nan 8.270 nan 0.000 0.442 400 I N 2.313 122.927 120.570 0.074 0.000 2.521 400 I HA 0.377 4.547 4.170 -0.000 0.000 0.277 400 I C -0.765 175.511 176.117 0.265 0.000 1.054 400 I CA -0.382 60.991 61.300 0.122 0.000 1.117 400 I CB 1.106 39.211 38.000 0.174 0.000 1.217 400 I HN 0.467 nan 8.210 nan 0.000 0.469 401 D N 3.740 124.214 120.400 0.124 0.000 2.689 401 D HA 0.342 4.981 4.640 -0.000 0.000 0.255 401 D C -0.256 175.747 176.300 -0.495 0.000 1.113 401 D CA -0.695 53.307 54.000 0.004 0.000 1.115 401 D CB 1.209 42.051 40.800 0.069 0.000 1.334 401 D HN 0.280 nan 8.370 nan 0.000 0.621 402 E N 0.489 120.262 120.200 -0.713 0.000 2.508 402 E HA -0.040 4.310 4.350 -0.000 0.000 0.266 402 E C 0.008 176.448 176.600 -0.266 0.000 1.010 402 E CA 0.456 56.449 56.400 -0.678 0.000 0.955 402 E CB 0.327 29.827 29.700 -0.333 0.000 0.946 402 E HN 0.211 nan 8.360 nan 0.000 0.454 403 M N 5.325 124.756 119.600 -0.281 0.000 2.188 403 M HA 0.167 4.647 4.480 -0.000 0.000 0.354 403 M C -1.998 174.064 176.300 -0.397 0.000 1.342 403 M CA -1.493 53.550 55.300 -0.428 0.000 1.117 403 M CB 0.604 33.043 32.600 -0.268 0.000 1.670 403 M HN 0.386 nan 8.290 nan 0.000 0.466 404 P HA 0.148 nan 4.420 nan 0.000 0.297 404 P C -0.131 177.020 177.300 -0.247 0.000 1.303 404 P CA -0.317 62.604 63.100 -0.299 0.000 0.753 404 P CB 0.741 32.279 31.700 -0.270 0.000 1.281 405 M N -0.451 119.054 119.600 -0.158 0.000 2.516 405 M HA 0.012 4.492 4.480 -0.000 0.000 0.259 405 M C 1.242 177.478 176.300 -0.106 0.000 1.146 405 M CA 0.859 56.088 55.300 -0.118 0.000 1.122 405 M CB -1.327 31.226 32.600 -0.078 0.000 1.341 405 M HN 0.403 nan 8.290 nan 0.000 0.478 406 N N 1.446 120.082 118.700 -0.107 0.000 2.375 406 N HA 0.018 4.758 4.740 -0.000 0.000 0.220 406 N C 1.046 176.502 175.510 -0.090 0.000 1.170 406 N CA 0.127 53.131 53.050 -0.076 0.000 0.833 406 N CB -0.392 38.065 38.487 -0.050 0.000 1.069 406 N HN 0.058 nan 8.380 nan 0.000 0.479 407 V N 1.098 120.927 119.914 -0.142 0.000 2.282 407 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 407 V C 2.811 178.872 176.094 -0.054 0.000 1.057 407 V CA 2.245 64.456 62.300 -0.148 0.000 1.032 407 V CB -1.074 30.635 31.823 -0.191 0.000 0.645 407 V HN 0.526 nan 8.190 nan 0.000 0.447 408 A N 0.155 122.948 122.820 -0.046 0.000 1.940 408 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 408 A C 1.888 179.464 177.584 -0.013 0.000 1.176 408 A CA 2.060 54.083 52.037 -0.024 0.000 0.631 408 A CB -0.695 18.290 19.000 -0.026 0.000 0.814 408 A HN 0.575 nan 8.150 nan 0.000 0.446 409 D N -0.074 120.316 120.400 -0.016 0.000 2.263 409 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 409 D C 1.736 178.040 176.300 0.007 0.000 0.971 409 D CA 0.651 54.648 54.000 -0.006 0.000 0.867 409 D CB -0.298 40.496 40.800 -0.010 0.000 0.929 409 D HN 0.488 nan 8.370 nan 0.000 0.492 410 L N 0.007 121.240 121.223 0.017 0.000 2.109 410 L HA -0.061 4.278 4.340 -0.000 0.000 0.207 410 L C 2.289 179.180 176.870 0.036 0.000 1.086 410 L CA 0.754 55.620 54.840 0.043 0.000 0.760 410 L CB -0.091 42.020 42.059 0.087 0.000 0.910 410 L HN 0.025 nan 8.230 nan 0.000 0.437 411 I N -0.859 119.727 120.570 0.027 0.000 2.339 411 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 411 I C 2.292 178.414 176.117 0.009 0.000 1.096 411 I CA 0.775 62.087 61.300 0.019 0.000 1.408 411 I CB -0.169 37.838 38.000 0.012 0.000 1.092 411 I HN 0.149 nan 8.210 nan 0.000 0.423 412 L N 0.468 121.693 121.223 0.003 0.000 2.129 412 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 412 L C 0.983 177.854 176.870 0.003 0.000 1.087 412 L CA 1.321 56.161 54.840 -0.001 0.000 0.757 412 L CB -0.469 41.587 42.059 -0.004 0.000 0.896 412 L HN 0.332 nan 8.230 nan 0.000 0.434 413 E N 0.000 120.204 120.200 0.007 0.000 2.725 413 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 413 E CA 0.000 56.405 56.400 0.008 0.000 0.976 413 E CB 0.000 29.705 29.700 0.008 0.000 0.812 413 E HN 0.000 nan 8.360 nan 0.000 0.440