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 2yw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVVGNGG REHAIAWKVA QSPLVKELYV AKGNAGIWEI AKRVDISPTD DATA SEQUENCE VEKLAEFAKN EGVDFTIVGP EAPLVEGIVD EFEKRGLKIF GPNKEAAKLE DATA SEQUENCE GSKAFAKTFM KKYGIPTARY EVFTDFEKAK EYVEKVGAPI VVKADGLAAG DATA SEQUENCE KGAVVCETVE KAIETLDRFL NKKIFGKSSE RVVIEEFLEG EEASYIVMIN DATA SEQUENCE GDRYVPLPTS QDHKRLLDED KGPNTGGMGA YSPTPVINEE VEKRIREEIV DATA SEQUENCE ERVIKGLKEE GIYYRGFLYA GLMITKEGPK VLEFNVRLGD PEAQPILMRV DATA SEQUENCE KNDFLETLLN FYEGKDVHIK EDERYALDVV LASRGYPEKP ETGKIIHGLD DATA SEQUENCE YLKSMEDVVV FHAGTKKEGN FTVTSGGRVL NVCAYGKTLK EAKERAYEAI DATA SEQUENCE RYVCFEGMHY RKDIGDKAFK YLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.081 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 1.648 122.119 120.400 0.119 0.000 2.211 2 K HA 0.734 5.036 4.320 -0.030 0.000 0.275 2 K C -1.316 175.422 176.600 0.230 0.000 1.024 2 K CA -0.815 55.598 56.287 0.210 0.000 0.887 2 K CB 2.268 34.919 32.500 0.251 0.000 1.084 2 K HN 0.480 nan 8.250 nan 0.000 0.463 3 V N 4.257 124.332 119.914 0.267 0.000 2.604 3 V HA 0.374 4.476 4.120 -0.030 0.000 0.305 3 V C -0.934 175.349 176.094 0.316 0.000 1.043 3 V CA -1.039 61.417 62.300 0.260 0.000 0.888 3 V CB 1.679 33.632 31.823 0.217 0.000 0.995 3 V HN 0.553 nan 8.190 nan 0.000 0.429 4 L N 5.940 127.314 121.223 0.252 0.000 2.341 4 L HA 0.781 5.103 4.340 -0.030 0.000 0.278 4 L C -0.746 176.216 176.870 0.152 0.000 1.005 4 L CA -0.070 54.931 54.840 0.267 0.000 0.818 4 L CB 1.945 44.173 42.059 0.281 0.000 1.259 4 L HN 0.424 nan 8.230 nan 0.000 0.418 5 V N 5.695 125.706 119.914 0.162 0.000 2.417 5 V HA 0.495 4.597 4.120 -0.030 0.000 0.291 5 V C -0.356 175.794 176.094 0.093 0.000 1.024 5 V CA -0.693 61.672 62.300 0.109 0.000 0.861 5 V CB 1.784 33.682 31.823 0.125 0.000 0.985 5 V HN 0.552 nan 8.190 nan 0.000 0.436 6 V N 4.449 124.392 119.914 0.049 0.000 2.370 6 V HA 0.956 5.058 4.120 -0.030 0.000 0.279 6 V C 0.593 176.707 176.094 0.034 0.000 1.029 6 V CA 0.541 62.864 62.300 0.038 0.000 0.870 6 V CB 0.792 32.612 31.823 -0.005 0.000 0.984 6 V HN 1.240 nan 8.190 nan 0.000 0.451 7 G N 4.246 113.070 108.800 0.040 0.000 2.333 7 G HA2 0.055 3.997 3.960 -0.030 0.000 0.330 7 G HA3 0.055 3.997 3.960 -0.030 0.000 0.330 7 G C -0.633 174.283 174.900 0.026 0.000 1.465 7 G CA -0.616 44.500 45.100 0.028 0.000 0.996 7 G HN 0.471 nan 8.290 nan 0.000 0.655 8 N N -0.431 118.273 118.700 0.008 0.000 2.160 8 N HA 0.279 5.001 4.740 -0.030 0.000 0.226 8 N C 0.912 176.393 175.510 -0.048 0.000 1.256 8 N CA 0.571 53.611 53.050 -0.016 0.000 0.890 8 N CB 1.656 40.145 38.487 0.003 0.000 1.116 8 N HN 0.906 nan 8.380 nan 0.000 0.517 9 G N -0.562 108.221 108.800 -0.029 0.000 2.828 9 G HA2 0.484 4.426 3.960 -0.030 0.000 0.244 9 G HA3 0.484 4.426 3.960 -0.030 0.000 0.244 9 G C 0.928 175.824 174.900 -0.008 0.000 1.365 9 G CA -0.117 44.966 45.100 -0.029 0.000 1.041 9 G HN 0.003 nan 8.290 nan 0.000 0.560 10 G N -0.835 107.961 108.800 -0.006 0.000 2.408 10 G HA2 -0.170 3.772 3.960 -0.030 0.000 0.217 10 G HA3 -0.170 3.772 3.960 -0.030 0.000 0.217 10 G C 1.692 176.528 174.900 -0.107 0.000 1.150 10 G CA 1.152 46.257 45.100 0.009 0.000 0.776 10 G HN 0.585 nan 8.290 nan 0.000 0.542 11 R N 0.490 120.920 120.500 -0.118 0.000 2.081 11 R HA -0.085 4.237 4.340 -0.030 0.000 0.235 11 R C 2.271 178.495 176.300 -0.127 0.000 1.131 11 R CA 1.802 57.800 56.100 -0.170 0.000 0.960 11 R CB -0.220 30.007 30.300 -0.123 0.000 0.856 11 R HN 0.274 nan 8.270 nan 0.000 0.436 12 E N -0.728 119.446 120.200 -0.043 0.000 2.152 12 E HA -0.154 4.178 4.350 -0.030 0.000 0.192 12 E C 1.695 178.339 176.600 0.073 0.000 0.983 12 E CA 1.321 57.730 56.400 0.015 0.000 0.818 12 E CB -0.287 29.426 29.700 0.022 0.000 0.758 12 E HN 0.577 nan 8.360 nan 0.000 0.467 13 H N -0.542 118.491 119.070 -0.062 0.000 2.357 13 H HA -0.008 4.527 4.556 -0.035 0.000 0.301 13 H C 1.932 177.252 175.328 -0.014 0.000 1.082 13 H CA 0.894 56.953 56.048 0.018 0.000 1.342 13 H CB 0.194 30.016 29.762 0.100 0.000 1.389 13 H HN 0.237 nan 8.280 nan 0.000 0.511 14 A N 1.022 123.625 122.820 -0.362 0.000 1.902 14 A HA -0.135 4.167 4.320 -0.030 0.000 0.217 14 A C 2.430 179.992 177.584 -0.038 0.000 1.181 14 A CA 1.407 53.016 52.037 -0.713 0.000 0.623 14 A CB -0.662 17.700 19.000 -1.063 0.000 0.818 14 A HN 0.466 nan 8.150 nan 0.000 0.443 15 I N -0.336 120.231 120.570 -0.004 0.000 2.142 15 I HA -0.286 3.865 4.170 -0.030 0.000 0.240 15 I C 3.015 179.260 176.117 0.214 0.000 1.078 15 I CA 1.163 62.540 61.300 0.129 0.000 1.343 15 I CB -0.435 37.642 38.000 0.129 0.000 1.046 15 I HN 0.362 nan 8.210 nan 0.000 0.405 16 A N 0.135 123.088 122.820 0.222 0.000 1.902 16 A HA -0.280 4.022 4.320 -0.030 0.000 0.217 16 A C 2.109 179.871 177.584 0.298 0.000 1.181 16 A CA 1.658 53.839 52.037 0.240 0.000 0.623 16 A CB -1.258 17.878 19.000 0.226 0.000 0.818 16 A HN 0.688 nan 8.150 nan 0.000 0.443 17 W N 0.785 122.193 121.300 0.179 0.000 2.338 17 W HA -0.176 4.463 4.660 -0.035 0.000 0.304 17 W C 1.974 178.573 176.519 0.135 0.000 1.212 17 W CA 2.181 59.637 57.345 0.185 0.000 1.264 17 W CB 0.007 29.625 29.460 0.264 0.000 1.142 17 W HN 0.113 nan 8.180 nan 0.000 0.512 18 K N 0.297 120.755 120.400 0.096 0.000 2.031 18 K HA -0.074 4.228 4.320 -0.030 0.000 0.205 18 K C 1.994 178.573 176.600 -0.034 0.000 1.049 18 K CA 1.610 57.809 56.287 -0.147 0.000 0.939 18 K CB -1.091 31.430 32.500 0.034 0.000 0.717 18 K HN 0.193 nan 8.250 nan 0.000 0.438 19 V N 1.396 121.371 119.914 0.101 0.000 2.392 19 V HA -0.227 3.875 4.120 -0.030 0.000 0.249 19 V C 2.296 178.410 176.094 0.033 0.000 1.059 19 V CA 1.930 64.288 62.300 0.097 0.000 1.051 19 V CB -0.804 31.104 31.823 0.143 0.000 0.658 19 V HN 0.312 nan 8.190 nan 0.000 0.455 20 A N -0.976 121.857 122.820 0.021 0.000 2.172 20 A HA -0.205 4.097 4.320 -0.030 0.000 0.216 20 A C 2.081 179.629 177.584 -0.059 0.000 1.154 20 A CA 1.238 53.274 52.037 -0.000 0.000 0.701 20 A CB -0.381 18.642 19.000 0.038 0.000 0.789 20 A HN 0.669 nan 8.150 nan 0.000 0.465 21 Q N -0.432 119.294 119.800 -0.124 0.000 2.432 21 Q HA 0.073 4.395 4.340 -0.030 0.000 0.205 21 Q C 0.670 176.620 176.000 -0.083 0.000 0.945 21 Q CA 0.267 55.982 55.803 -0.147 0.000 0.924 21 Q CB 0.108 28.691 28.738 -0.258 0.000 1.016 21 Q HN 0.492 nan 8.270 nan 0.000 0.503 22 S N 1.650 117.319 115.700 -0.051 0.000 2.545 22 S HA 0.143 4.595 4.470 -0.030 0.000 0.275 22 S C -1.620 172.964 174.600 -0.027 0.000 1.299 22 S CA -1.631 56.550 58.200 -0.033 0.000 1.048 22 S CB 0.851 64.039 63.200 -0.020 0.000 0.938 22 S HN 0.046 nan 8.310 nan 0.000 0.496 23 P HA 0.022 nan 4.420 nan 0.000 0.237 23 P C 1.144 178.432 177.300 -0.020 0.000 1.178 23 P CA 0.497 63.583 63.100 -0.022 0.000 0.766 23 P CB 0.122 31.808 31.700 -0.023 0.000 0.876 24 L N -0.671 120.538 121.223 -0.023 0.000 2.131 24 L HA 0.041 4.363 4.340 -0.030 0.000 0.206 24 L C 1.525 178.388 176.870 -0.011 0.000 1.087 24 L CA 0.411 55.236 54.840 -0.025 0.000 0.767 24 L CB -0.529 41.504 42.059 -0.043 0.000 0.917 24 L HN -0.152 nan 8.230 nan 0.000 0.441 25 V N 1.804 121.718 119.914 -0.001 0.000 2.572 25 V HA -0.026 4.076 4.120 -0.030 0.000 0.291 25 V C 1.028 177.127 176.094 0.008 0.000 1.039 25 V CA 0.158 62.468 62.300 0.016 0.000 1.055 25 V CB 1.168 33.010 31.823 0.032 0.000 0.969 25 V HN 0.470 nan 8.190 nan 0.000 0.482 26 K N 4.163 124.571 120.400 0.014 0.000 2.399 26 K HA 0.389 4.691 4.320 -0.030 0.000 0.196 26 K C 0.098 176.690 176.600 -0.014 0.000 1.117 26 K CA -0.007 56.282 56.287 0.003 0.000 0.965 26 K CB 0.633 33.139 32.500 0.010 0.000 0.983 26 K HN 0.657 nan 8.250 nan 0.000 0.531 27 E N 1.353 121.547 120.200 -0.012 0.000 2.274 27 E HA 0.286 4.618 4.350 -0.030 0.000 0.269 27 E C -2.035 174.482 176.600 -0.139 0.000 0.891 27 E CA -0.809 55.526 56.400 -0.109 0.000 0.784 27 E CB 2.184 31.855 29.700 -0.048 0.000 1.225 27 E HN 0.013 nan 8.360 nan 0.000 0.412 28 L N 3.581 124.662 121.223 -0.236 0.000 2.322 28 L HA 0.514 4.836 4.340 -0.030 0.000 0.281 28 L C -1.777 174.945 176.870 -0.246 0.000 1.014 28 L CA -0.461 54.316 54.840 -0.106 0.000 0.815 28 L CB 0.590 42.648 42.059 -0.001 0.000 1.247 28 L HN 0.435 nan 8.230 nan 0.000 0.421 29 Y N 3.402 123.787 120.300 0.142 0.000 2.524 29 Y HA 0.752 5.282 4.550 -0.033 0.000 0.344 29 Y C -0.518 175.467 175.900 0.142 0.000 1.012 29 Y CA -0.824 57.370 58.100 0.157 0.000 1.068 29 Y CB 2.279 40.878 38.460 0.233 0.000 1.249 29 Y HN 0.388 nan 8.280 nan 0.000 0.468 30 V N 1.737 121.826 119.914 0.292 0.000 2.760 30 V HA 0.887 4.989 4.120 -0.030 0.000 0.309 30 V C -1.483 174.711 176.094 0.167 0.000 1.077 30 V CA -0.627 61.800 62.300 0.212 0.000 0.910 30 V CB 1.646 33.588 31.823 0.199 0.000 1.008 30 V HN 0.873 nan 8.190 nan 0.000 0.424 31 A N 5.741 128.627 122.820 0.109 0.000 2.360 31 A HA 0.617 4.919 4.320 -0.030 0.000 0.309 31 A C 0.293 177.917 177.584 0.067 0.000 1.311 31 A CA -0.515 51.549 52.037 0.044 0.000 0.805 31 A CB 0.989 19.971 19.000 -0.030 0.000 1.144 31 A HN 0.893 nan 8.150 nan 0.000 0.486 32 K N 1.524 121.982 120.400 0.097 0.000 2.214 32 K HA 0.381 4.683 4.320 -0.030 0.000 0.201 32 K C 1.211 178.015 176.600 0.341 0.000 1.049 32 K CA 0.820 57.204 56.287 0.162 0.000 0.978 32 K CB 0.229 32.824 32.500 0.157 0.000 0.842 32 K HN 1.267 nan 8.250 nan 0.000 0.474 33 G N 1.790 110.717 108.800 0.211 0.000 2.466 33 G HA2 -0.251 3.691 3.960 -0.030 0.000 0.218 33 G HA3 -0.251 3.691 3.960 -0.030 0.000 0.218 33 G C -0.997 173.764 174.900 -0.232 0.000 1.237 33 G CA -0.119 45.005 45.100 0.041 0.000 0.954 33 G HN 0.479 nan 8.290 nan 0.000 0.580 34 N N -2.017 116.119 118.700 -0.938 0.000 3.106 34 N HA 0.770 5.492 4.740 -0.030 0.000 0.253 34 N C 1.135 175.316 175.510 -2.215 0.000 1.506 34 N CA 0.757 52.986 53.050 -1.370 0.000 0.876 34 N CB 0.718 38.849 38.487 -0.594 0.000 1.452 34 N HN 1.737 nan 8.380 nan 0.000 0.542 35 A N -0.324 121.651 122.820 -1.408 0.000 1.917 35 A HA -0.007 4.295 4.320 -0.030 0.000 0.219 35 A C 1.926 179.118 177.584 -0.652 0.000 1.182 35 A CA 2.373 53.977 52.037 -0.721 0.000 0.633 35 A CB -1.802 17.087 19.000 -0.185 0.000 0.819 35 A HN 0.815 nan 8.150 nan 0.000 0.448 36 G N -0.175 108.058 108.800 -0.945 0.000 2.402 36 G HA2 -0.144 3.798 3.960 -0.030 0.000 0.216 36 G HA3 -0.144 3.798 3.960 -0.030 0.000 0.216 36 G C 1.490 175.794 174.900 -0.993 0.000 1.162 36 G CA 1.091 45.403 45.100 -1.313 0.000 0.777 36 G HN 0.509 nan 8.290 nan 0.000 0.539 37 I N -0.418 119.531 120.570 -1.034 0.000 2.493 37 I HA -0.083 4.069 4.170 -0.030 0.000 0.254 37 I C 2.082 178.075 176.117 -0.208 0.000 1.160 37 I CA 0.299 61.223 61.300 -0.626 0.000 1.445 37 I CB -0.177 37.555 38.000 -0.446 0.000 1.086 37 I HN 0.179 nan 8.210 nan 0.000 0.433 38 W N 1.774 122.962 121.300 -0.186 0.000 2.721 38 W HA -0.051 4.594 4.660 -0.024 0.000 0.245 38 W C 2.019 178.486 176.519 -0.088 0.000 1.276 38 W CA 0.396 57.677 57.345 -0.107 0.000 1.342 38 W CB -1.041 28.366 29.460 -0.088 0.000 1.135 38 W HN 0.331 nan 8.180 nan 0.000 0.654 39 E N 0.181 120.415 120.200 0.056 0.000 2.371 39 E HA -0.047 4.285 4.350 -0.030 0.000 0.194 39 E C 1.635 178.271 176.600 0.060 0.000 1.012 39 E CA 0.974 57.401 56.400 0.044 0.000 0.860 39 E CB -0.055 29.645 29.700 0.001 0.000 0.811 39 E HN 0.416 nan 8.360 nan 0.000 0.502 40 I N -4.210 116.403 120.570 0.072 0.000 4.338 40 I HA 0.443 4.595 4.170 -0.030 0.000 0.329 40 I C 0.342 176.499 176.117 0.067 0.000 1.378 40 I CA -0.593 60.755 61.300 0.081 0.000 1.170 40 I CB 1.067 39.147 38.000 0.133 0.000 1.206 40 I HN -0.183 nan 8.210 nan 0.000 0.432 41 A N 1.190 124.060 122.820 0.084 0.000 2.539 41 A HA 0.664 4.966 4.320 -0.030 0.000 0.296 41 A C -0.948 176.687 177.584 0.085 0.000 1.073 41 A CA -0.718 51.361 52.037 0.070 0.000 0.700 41 A CB 1.387 20.457 19.000 0.117 0.000 1.296 41 A HN 0.155 nan 8.150 nan 0.000 0.405 42 K N 1.294 121.684 120.400 -0.015 0.000 2.322 42 K HA 0.236 4.538 4.320 -0.030 0.000 0.283 42 K C 0.161 176.821 176.600 0.100 0.000 1.042 42 K CA -0.262 56.025 56.287 0.001 0.000 0.958 42 K CB 0.983 33.430 32.500 -0.090 0.000 0.984 42 K HN 0.645 nan 8.250 nan 0.000 0.473 43 R N 2.728 123.204 120.500 -0.039 0.000 2.347 43 R HA 0.108 4.430 4.340 -0.030 0.000 0.304 43 R C -0.948 175.303 176.300 -0.082 0.000 1.072 43 R CA -0.284 55.736 56.100 -0.133 0.000 0.980 43 R CB 0.511 30.415 30.300 -0.660 0.000 0.986 43 R HN 0.304 nan 8.270 nan 0.000 0.448 44 V N 4.909 124.785 119.914 -0.063 0.000 2.334 44 V HA 0.048 4.150 4.120 -0.030 0.000 0.281 44 V C -0.141 175.835 176.094 -0.196 0.000 1.016 44 V CA -0.564 61.596 62.300 -0.233 0.000 0.832 44 V CB 1.287 32.835 31.823 -0.458 0.000 0.999 44 V HN 0.773 nan 8.190 nan 0.000 0.439 45 D N 5.291 125.577 120.400 -0.189 0.000 2.767 45 D HA 0.253 4.875 4.640 -0.030 0.000 0.231 45 D C -0.290 175.941 176.300 -0.115 0.000 1.105 45 D CA 0.456 54.380 54.000 -0.126 0.000 1.024 45 D CB -0.372 40.361 40.800 -0.112 0.000 1.123 45 D HN 0.497 nan 8.370 nan 0.000 0.470 46 I N 0.580 121.081 120.570 -0.116 0.000 2.512 46 I HA 0.112 4.264 4.170 -0.030 0.000 0.287 46 I C 0.087 176.183 176.117 -0.034 0.000 1.069 46 I CA -0.983 60.266 61.300 -0.085 0.000 1.056 46 I CB 1.953 39.873 38.000 -0.133 0.000 1.229 46 I HN -0.064 nan 8.210 nan 0.000 0.429 47 S N 6.417 122.112 115.700 -0.008 0.000 2.560 47 S HA 0.164 4.616 4.470 -0.030 0.000 0.284 47 S C -1.547 173.063 174.600 0.018 0.000 1.327 47 S CA -0.654 57.553 58.200 0.011 0.000 1.055 47 S CB 0.857 64.066 63.200 0.014 0.000 0.868 47 S HN 0.387 nan 8.310 nan 0.000 0.506 48 P HA -0.073 nan 4.420 nan 0.000 0.219 48 P C 1.189 178.505 177.300 0.026 0.000 1.146 48 P CA 1.336 64.452 63.100 0.027 0.000 0.808 48 P CB -0.124 31.589 31.700 0.021 0.000 0.779 49 T N -5.631 108.936 114.554 0.021 0.000 3.129 49 T HA 0.025 4.357 4.350 -0.030 0.000 0.251 49 T C 0.826 175.541 174.700 0.025 0.000 1.117 49 T CA 0.077 62.188 62.100 0.018 0.000 1.034 49 T CB -0.544 68.331 68.868 0.012 0.000 0.968 49 T HN -0.085 nan 8.240 nan 0.000 0.526 50 D N 2.750 123.168 120.400 0.029 0.000 2.713 50 D HA 0.149 4.771 4.640 -0.030 0.000 0.229 50 D C 1.770 178.101 176.300 0.052 0.000 1.136 50 D CA -0.355 53.663 54.000 0.030 0.000 1.010 50 D CB 0.363 41.175 40.800 0.019 0.000 1.084 50 D HN 0.240 nan 8.370 nan 0.000 0.495 51 V N 1.061 121.012 119.914 0.061 0.000 2.380 51 V HA -0.290 3.812 4.120 -0.030 0.000 0.251 51 V C 1.931 178.088 176.094 0.106 0.000 1.063 51 V CA 2.095 64.458 62.300 0.105 0.000 1.055 51 V CB -0.856 31.018 31.823 0.086 0.000 0.657 51 V HN 0.503 nan 8.190 nan 0.000 0.455 52 E N 1.238 121.470 120.200 0.054 0.000 2.072 52 E HA -0.272 4.060 4.350 -0.030 0.000 0.191 52 E C 2.314 178.919 176.600 0.008 0.000 0.985 52 E CA 1.507 57.920 56.400 0.022 0.000 0.801 52 E CB -0.481 29.225 29.700 0.010 0.000 0.750 52 E HN 0.649 nan 8.360 nan 0.000 0.452 53 K N 0.802 121.216 120.400 0.023 0.000 2.097 53 K HA -0.070 4.232 4.320 -0.030 0.000 0.205 53 K C 2.211 178.841 176.600 0.051 0.000 1.050 53 K CA 0.928 57.230 56.287 0.024 0.000 0.938 53 K CB -0.033 32.478 32.500 0.018 0.000 0.718 53 K HN 0.178 nan 8.250 nan 0.000 0.442 54 L N 0.240 121.513 121.223 0.083 0.000 2.056 54 L HA -0.141 4.181 4.340 -0.030 0.000 0.207 54 L C 2.571 179.470 176.870 0.047 0.000 1.078 54 L CA 1.195 56.133 54.840 0.163 0.000 0.749 54 L CB -0.493 41.731 42.059 0.276 0.000 0.901 54 L HN 0.259 nan 8.230 nan 0.000 0.433 55 A N -0.042 122.678 122.820 -0.166 0.000 1.902 55 A HA -0.227 4.075 4.320 -0.030 0.000 0.217 55 A C 2.139 179.466 177.584 -0.428 0.000 1.181 55 A CA 1.703 53.294 52.037 -0.744 0.000 0.623 55 A CB -0.430 18.279 19.000 -0.486 0.000 0.818 55 A HN 0.447 nan 8.150 nan 0.000 0.443 56 E N -1.387 118.704 120.200 -0.183 0.000 2.110 56 E HA -0.159 4.173 4.350 -0.030 0.000 0.193 56 E C 1.722 178.264 176.600 -0.096 0.000 0.988 56 E CA 1.283 57.610 56.400 -0.121 0.000 0.804 56 E CB -0.274 29.394 29.700 -0.052 0.000 0.745 56 E HN 0.726 nan 8.360 nan 0.000 0.458 57 F N 1.635 121.488 119.950 -0.161 0.000 2.075 57 F HA -0.175 4.333 4.527 -0.031 0.000 0.297 57 F C 2.221 177.913 175.800 -0.180 0.000 1.113 57 F CA 1.549 59.464 58.000 -0.143 0.000 1.218 57 F CB -0.535 38.401 39.000 -0.107 0.000 0.984 57 F HN -0.046 nan 8.300 nan 0.000 0.472 58 A N 0.192 122.838 122.820 -0.290 0.000 1.917 58 A HA -0.276 4.026 4.320 -0.030 0.000 0.219 58 A C 2.157 179.506 177.584 -0.391 0.000 1.182 58 A CA 2.190 54.002 52.037 -0.374 0.000 0.633 58 A CB -0.887 17.995 19.000 -0.197 0.000 0.819 58 A HN 0.433 nan 8.150 nan 0.000 0.448 59 K N 0.435 120.628 120.400 -0.345 0.000 2.001 59 K HA -0.102 4.200 4.320 -0.030 0.000 0.208 59 K C 1.733 178.186 176.600 -0.243 0.000 1.048 59 K CA 1.925 58.059 56.287 -0.254 0.000 0.932 59 K CB -0.368 32.002 32.500 -0.216 0.000 0.715 59 K HN 0.491 nan 8.250 nan 0.000 0.437 60 N N 0.598 119.139 118.700 -0.266 0.000 2.188 60 N HA -0.153 4.568 4.740 -0.030 0.000 0.184 60 N C 1.501 176.831 175.510 -0.299 0.000 1.018 60 N CA 1.207 54.118 53.050 -0.232 0.000 0.858 60 N CB -0.186 38.191 38.487 -0.183 0.000 0.989 60 N HN 0.305 nan 8.380 nan 0.000 0.426 61 E N 0.308 120.197 120.200 -0.519 0.000 2.358 61 E HA 0.061 4.393 4.350 -0.030 0.000 0.195 61 E C 0.527 176.914 176.600 -0.356 0.000 1.010 61 E CA 0.438 56.499 56.400 -0.566 0.000 0.856 61 E CB -0.373 28.610 29.700 -1.195 0.000 0.795 61 E HN 0.353 nan 8.360 nan 0.000 0.504 62 G N 0.363 108.988 108.800 -0.291 0.000 2.225 62 G HA2 -0.239 3.702 3.960 -0.030 0.000 0.264 62 G HA3 -0.239 3.702 3.960 -0.030 0.000 0.264 62 G C 0.008 174.837 174.900 -0.118 0.000 1.060 62 G CA 0.255 45.258 45.100 -0.162 0.000 0.833 62 G HN 0.208 nan 8.290 nan 0.000 0.498 63 V N 0.735 120.555 119.914 -0.157 0.000 2.529 63 V HA 0.104 4.206 4.120 -0.030 0.000 0.292 63 V C 1.402 177.521 176.094 0.042 0.000 1.028 63 V CA 0.657 62.935 62.300 -0.036 0.000 1.074 63 V CB 1.076 32.891 31.823 -0.013 0.000 0.958 63 V HN 0.422 nan 8.190 nan 0.000 0.481 64 D N 2.957 123.411 120.400 0.090 0.000 2.213 64 D HA 0.056 4.678 4.640 -0.030 0.000 0.205 64 D C 0.030 176.448 176.300 0.197 0.000 0.961 64 D CA 1.307 55.370 54.000 0.104 0.000 0.853 64 D CB 0.472 41.319 40.800 0.078 0.000 0.967 64 D HN 0.416 nan 8.370 nan 0.000 0.496 65 F N 0.458 120.405 119.950 -0.005 0.000 2.615 65 F HA 0.272 4.782 4.527 -0.029 0.000 0.312 65 F C -1.207 174.605 175.800 0.020 0.000 1.119 65 F CA -0.605 57.364 58.000 -0.052 0.000 0.979 65 F CB 2.018 40.953 39.000 -0.107 0.000 1.266 65 F HN -0.441 nan 8.300 nan 0.000 0.444 66 T N 6.778 121.023 114.554 -0.515 0.000 2.841 66 T HA 0.685 5.017 4.350 -0.030 0.000 0.283 66 T C -0.706 173.631 174.700 -0.606 0.000 1.000 66 T CA -0.418 61.454 62.100 -0.381 0.000 0.977 66 T CB 1.428 70.148 68.868 -0.246 0.000 0.979 66 T HN 0.392 nan 8.240 nan 0.000 0.446 67 I N 2.700 123.084 120.570 -0.310 0.000 2.418 67 I HA 0.412 4.564 4.170 -0.030 0.000 0.287 67 I C -0.469 175.628 176.117 -0.033 0.000 1.008 67 I CA -1.070 60.145 61.300 -0.141 0.000 1.104 67 I CB 1.870 39.881 38.000 0.018 0.000 1.264 67 I HN 0.269 nan 8.210 nan 0.000 0.438 68 V N 5.792 125.700 119.914 -0.010 0.000 2.407 68 V HA 0.337 4.439 4.120 -0.030 0.000 0.278 68 V C 1.034 177.179 176.094 0.085 0.000 1.037 68 V CA -0.047 62.247 62.300 -0.011 0.000 0.900 68 V CB 1.140 32.908 31.823 -0.092 0.000 0.983 68 V HN 1.007 nan 8.190 nan 0.000 0.459 69 G N 6.229 115.061 108.800 0.054 0.000 2.508 69 G HA2 0.116 4.058 3.960 -0.030 0.000 0.212 69 G HA3 0.116 4.058 3.960 -0.030 0.000 0.212 69 G C -1.637 173.285 174.900 0.037 0.000 1.206 69 G CA 0.308 45.439 45.100 0.052 0.000 0.822 69 G HN 0.622 nan 8.290 nan 0.000 0.550 70 P HA 0.168 nan 4.420 nan 0.000 0.278 70 P C 0.324 177.631 177.300 0.011 0.000 1.258 70 P CA -0.158 62.953 63.100 0.018 0.000 0.811 70 P CB 1.589 33.295 31.700 0.011 0.000 1.063 71 E N 1.389 121.596 120.200 0.012 0.000 2.107 71 E HA -0.142 4.190 4.350 -0.030 0.000 0.191 71 E C 1.771 178.357 176.600 -0.024 0.000 0.982 71 E CA 1.281 57.680 56.400 -0.003 0.000 0.809 71 E CB -1.283 28.418 29.700 0.001 0.000 0.756 71 E HN 0.426 nan 8.360 nan 0.000 0.459 72 A N 2.844 125.651 122.820 -0.021 0.000 1.884 72 A HA -0.155 4.146 4.320 -0.030 0.000 0.219 72 A C 0.049 177.615 177.584 -0.029 0.000 1.197 72 A CA 2.117 54.138 52.037 -0.026 0.000 0.637 72 A CB -1.696 17.294 19.000 -0.017 0.000 0.827 72 A HN 0.290 nan 8.150 nan 0.000 0.450 73 P HA -0.122 nan 4.420 nan 0.000 0.216 73 P C 1.450 178.719 177.300 -0.051 0.000 1.150 73 P CA 0.902 63.985 63.100 -0.027 0.000 0.837 73 P CB -0.124 31.560 31.700 -0.026 0.000 0.786 74 L N -1.367 119.815 121.223 -0.068 0.000 2.027 74 L HA -0.119 4.203 4.340 -0.030 0.000 0.206 74 L C 2.316 179.125 176.870 -0.101 0.000 1.074 74 L CA 1.251 56.031 54.840 -0.101 0.000 0.745 74 L CB -1.164 40.831 42.059 -0.107 0.000 0.898 74 L HN -0.160 nan 8.230 nan 0.000 0.433 75 V N -0.114 119.749 119.914 -0.085 0.000 2.594 75 V HA -0.246 3.856 4.120 -0.030 0.000 0.253 75 V C 2.075 178.124 176.094 -0.076 0.000 1.069 75 V CA 1.592 63.838 62.300 -0.091 0.000 1.082 75 V CB -0.516 31.260 31.823 -0.078 0.000 0.680 75 V HN 0.459 nan 8.190 nan 0.000 0.469 76 E N -0.228 119.939 120.200 -0.056 0.000 2.481 76 E HA 0.198 4.530 4.350 -0.030 0.000 0.195 76 E C 1.497 178.078 176.600 -0.032 0.000 1.047 76 E CA 0.524 56.902 56.400 -0.037 0.000 0.867 76 E CB 0.183 29.871 29.700 -0.020 0.000 0.858 76 E HN 0.639 nan 8.360 nan 0.000 0.513 77 G N 1.676 110.447 108.800 -0.049 0.000 2.165 77 G HA2 -0.279 3.663 3.960 -0.030 0.000 0.226 77 G HA3 -0.279 3.663 3.960 -0.030 0.000 0.226 77 G C 0.615 175.513 174.900 -0.004 0.000 1.035 77 G CA 0.280 45.357 45.100 -0.039 0.000 0.744 77 G HN 0.401 nan 8.290 nan 0.000 0.501 78 I N -0.453 120.110 120.570 -0.011 0.000 2.286 78 I HA -0.155 3.997 4.170 -0.030 0.000 0.248 78 I C 2.496 178.648 176.117 0.058 0.000 1.115 78 I CA 1.916 63.244 61.300 0.045 0.000 1.392 78 I CB -0.010 37.971 38.000 -0.032 0.000 1.065 78 I HN 0.198 nan 8.210 nan 0.000 0.418 79 V N 1.425 121.301 119.914 -0.063 0.000 2.343 79 V HA -0.323 3.779 4.120 -0.030 0.000 0.247 79 V C 1.909 178.038 176.094 0.058 0.000 1.051 79 V CA 2.526 64.788 62.300 -0.064 0.000 1.036 79 V CB -0.910 30.826 31.823 -0.145 0.000 0.654 79 V HN 0.493 nan 8.190 nan 0.000 0.451 80 D N -0.488 119.931 120.400 0.032 0.000 2.144 80 D HA -0.158 4.464 4.640 -0.030 0.000 0.199 80 D C 2.228 178.579 176.300 0.085 0.000 0.984 80 D CA 0.981 55.008 54.000 0.045 0.000 0.834 80 D CB -0.163 40.644 40.800 0.012 0.000 0.955 80 D HN 0.354 nan 8.370 nan 0.000 0.465 81 E N -0.215 120.058 120.200 0.121 0.000 2.110 81 E HA -0.130 4.202 4.350 -0.030 0.000 0.193 81 E C 1.858 178.535 176.600 0.128 0.000 0.988 81 E CA 0.670 57.141 56.400 0.118 0.000 0.804 81 E CB -0.226 29.561 29.700 0.145 0.000 0.745 81 E HN 0.363 nan 8.360 nan 0.000 0.458 82 F N 1.502 121.447 119.950 -0.008 0.000 2.187 82 F HA -0.036 4.478 4.527 -0.021 0.000 0.295 82 F C 2.293 178.098 175.800 0.008 0.000 1.091 82 F CA 0.898 58.896 58.000 -0.003 0.000 1.308 82 F CB -0.175 38.819 39.000 -0.009 0.000 1.030 82 F HN 0.020 nan 8.300 nan 0.000 0.487 83 E N -0.000 120.319 120.200 0.199 0.000 2.153 83 E HA -0.242 4.090 4.350 -0.030 0.000 0.194 83 E C 2.066 178.708 176.600 0.069 0.000 0.988 83 E CA 0.947 57.422 56.400 0.125 0.000 0.811 83 E CB -0.222 29.538 29.700 0.101 0.000 0.746 83 E HN 0.316 nan 8.360 nan 0.000 0.466 84 K N 1.142 121.572 120.400 0.050 0.000 2.209 84 K HA -0.126 4.176 4.320 -0.030 0.000 0.204 84 K C 1.450 178.047 176.600 -0.006 0.000 1.048 84 K CA 1.026 57.323 56.287 0.017 0.000 0.940 84 K CB 0.151 32.656 32.500 0.008 0.000 0.729 84 K HN -0.039 nan 8.250 nan 0.000 0.451 85 R N -0.863 119.623 120.500 -0.022 0.000 2.507 85 R HA 0.128 4.450 4.340 -0.030 0.000 0.298 85 R C 0.342 176.624 176.300 -0.030 0.000 0.999 85 R CA 0.413 56.481 56.100 -0.053 0.000 1.082 85 R CB 0.891 31.117 30.300 -0.125 0.000 1.246 85 R HN 0.331 nan 8.270 nan 0.000 0.553 86 G N 1.746 110.554 108.800 0.012 0.000 2.246 86 G HA2 -0.276 3.666 3.960 -0.030 0.000 0.273 86 G HA3 -0.276 3.666 3.960 -0.030 0.000 0.273 86 G C -0.069 174.865 174.900 0.057 0.000 1.055 86 G CA 0.089 45.210 45.100 0.036 0.000 0.851 86 G HN 0.193 nan 8.290 nan 0.000 0.500 87 L N -0.873 120.404 121.223 0.088 0.000 2.331 87 L HA 0.539 4.861 4.340 -0.030 0.000 0.275 87 L C 0.679 177.677 176.870 0.213 0.000 1.022 87 L CA -1.010 53.913 54.840 0.139 0.000 0.812 87 L CB 1.464 43.609 42.059 0.142 0.000 1.257 87 L HN -0.001 nan 8.230 nan 0.000 0.435 88 K N 3.371 123.874 120.400 0.170 0.000 2.248 88 K HA 0.575 4.877 4.320 -0.030 0.000 0.281 88 K C -0.927 175.659 176.600 -0.024 0.000 1.054 88 K CA -0.191 56.153 56.287 0.095 0.000 0.903 88 K CB 1.736 34.203 32.500 -0.055 0.000 1.077 88 K HN 0.435 nan 8.250 nan 0.000 0.474 89 I N 2.716 123.267 120.570 -0.032 0.000 2.656 89 I HA 0.319 4.471 4.170 -0.030 0.000 0.292 89 I C -1.587 174.465 176.117 -0.109 0.000 1.144 89 I CA -1.077 60.061 61.300 -0.269 0.000 1.038 89 I CB 1.221 38.979 38.000 -0.402 0.000 1.244 89 I HN 0.493 nan 8.210 nan 0.000 0.420 90 F N 7.160 126.848 119.950 -0.436 0.000 2.371 90 F HA 0.802 5.303 4.527 -0.043 0.000 0.363 90 F C 0.283 175.954 175.800 -0.215 0.000 1.122 90 F CA 0.162 58.040 58.000 -0.204 0.000 1.129 90 F CB 0.825 39.688 39.000 -0.227 0.000 1.173 90 F HN 0.562 nan 8.300 nan 0.000 0.489 91 G N 6.169 114.589 108.800 -0.634 0.000 2.347 91 G HA2 0.234 4.176 3.960 -0.030 0.000 0.303 91 G HA3 0.234 4.176 3.960 -0.030 0.000 0.303 91 G C -3.481 171.079 174.900 -0.566 0.000 1.481 91 G CA -1.119 43.661 45.100 -0.533 0.000 0.914 91 G HN 0.354 nan 8.290 nan 0.000 0.638 92 P HA 0.247 nan 4.420 nan 0.000 0.278 92 P C -0.116 176.922 177.300 -0.437 0.000 1.238 92 P CA -0.396 62.272 63.100 -0.720 0.000 0.794 92 P CB 1.062 32.166 31.700 -0.994 0.000 0.955 93 N N 1.236 119.713 118.700 -0.373 0.000 2.317 93 N HA 0.014 4.736 4.740 -0.030 0.000 0.245 93 N C 1.162 176.548 175.510 -0.207 0.000 1.294 93 N CA -0.358 52.561 53.050 -0.218 0.000 0.924 93 N CB 0.274 38.677 38.487 -0.140 0.000 1.186 93 N HN 0.339 nan 8.380 nan 0.000 0.495 94 K N -0.739 119.575 120.400 -0.143 0.000 2.103 94 K HA -0.268 4.034 4.320 -0.030 0.000 0.207 94 K C 1.450 177.945 176.600 -0.175 0.000 1.048 94 K CA 1.558 57.761 56.287 -0.140 0.000 0.930 94 K CB -0.077 32.367 32.500 -0.094 0.000 0.716 94 K HN 0.656 nan 8.250 nan 0.000 0.444 95 E N 0.380 120.486 120.200 -0.157 0.000 2.047 95 E HA -0.098 4.234 4.350 -0.030 0.000 0.191 95 E C 1.611 178.063 176.600 -0.246 0.000 0.987 95 E CA 1.610 57.904 56.400 -0.177 0.000 0.799 95 E CB -0.262 29.387 29.700 -0.085 0.000 0.752 95 E HN 0.356 nan 8.360 nan 0.000 0.449 96 A N 0.538 123.232 122.820 -0.210 0.000 2.015 96 A HA 0.079 4.381 4.320 -0.030 0.000 0.219 96 A C 2.302 179.755 177.584 -0.218 0.000 1.163 96 A CA 1.537 53.459 52.037 -0.192 0.000 0.646 96 A CB -0.726 18.108 19.000 -0.277 0.000 0.806 96 A HN 0.356 nan 8.150 nan 0.000 0.448 97 A N -0.151 122.511 122.820 -0.262 0.000 2.168 97 A HA -0.043 4.259 4.320 -0.030 0.000 0.215 97 A C 1.880 179.332 177.584 -0.220 0.000 1.152 97 A CA 1.275 53.186 52.037 -0.211 0.000 0.716 97 A CB -0.375 18.508 19.000 -0.195 0.000 0.794 97 A HN 0.545 nan 8.150 nan 0.000 0.465 98 K N -0.236 119.940 120.400 -0.373 0.000 2.280 98 K HA -0.012 4.290 4.320 -0.030 0.000 0.202 98 K C 1.417 177.805 176.600 -0.353 0.000 1.047 98 K CA 0.808 56.770 56.287 -0.543 0.000 0.942 98 K CB -0.332 31.442 32.500 -1.211 0.000 0.739 98 K HN 0.496 nan 8.250 nan 0.000 0.457 99 L N 0.600 121.706 121.223 -0.194 0.000 2.187 99 L HA -0.218 4.104 4.340 -0.030 0.000 0.213 99 L C 2.443 179.382 176.870 0.114 0.000 1.100 99 L CA 1.333 56.196 54.840 0.039 0.000 0.765 99 L CB -0.168 41.823 42.059 -0.114 0.000 0.904 99 L HN 0.319 nan 8.230 nan 0.000 0.437 100 E N -0.724 119.489 120.200 0.022 0.000 2.290 100 E HA -0.032 4.300 4.350 -0.030 0.000 0.199 100 E C 2.159 178.747 176.600 -0.021 0.000 0.912 100 E CA 0.587 57.002 56.400 0.026 0.000 0.924 100 E CB 0.073 29.782 29.700 0.014 0.000 0.901 100 E HN 0.302 nan 8.360 nan 0.000 0.487 101 G N 0.488 109.246 108.800 -0.069 0.000 2.450 101 G HA2 -0.180 3.762 3.960 -0.030 0.000 0.220 101 G HA3 -0.180 3.762 3.960 -0.030 0.000 0.220 101 G C 0.741 175.604 174.900 -0.062 0.000 1.130 101 G CA 0.907 45.956 45.100 -0.084 0.000 0.760 101 G HN 0.228 nan 8.290 nan 0.000 0.557 102 S N -0.640 115.039 115.700 -0.035 0.000 2.756 102 S HA 0.445 4.897 4.470 -0.030 0.000 0.303 102 S C 1.039 175.693 174.600 0.090 0.000 1.135 102 S CA -0.744 57.474 58.200 0.030 0.000 1.066 102 S CB 0.996 64.232 63.200 0.060 0.000 1.008 102 S HN 0.043 nan 8.310 nan 0.000 0.482 103 K N 3.056 123.484 120.400 0.045 0.000 2.063 103 K HA -0.078 4.223 4.320 -0.030 0.000 0.208 103 K C 2.178 178.788 176.600 0.018 0.000 1.048 103 K CA 1.599 57.900 56.287 0.023 0.000 0.928 103 K CB -0.768 31.732 32.500 0.000 0.000 0.713 103 K HN 0.712 nan 8.250 nan 0.000 0.442 104 A N 0.777 123.627 122.820 0.051 0.000 1.902 104 A HA -0.178 4.124 4.320 -0.030 0.000 0.217 104 A C 2.145 179.782 177.584 0.089 0.000 1.181 104 A CA 1.365 53.429 52.037 0.045 0.000 0.623 104 A CB -0.752 18.296 19.000 0.080 0.000 0.818 104 A HN 0.317 nan 8.150 nan 0.000 0.443 105 F N 0.821 120.778 119.950 0.012 0.000 2.102 105 F HA -0.074 4.435 4.527 -0.031 0.000 0.298 105 F C 2.565 178.416 175.800 0.084 0.000 1.105 105 F CA 1.483 59.511 58.000 0.046 0.000 1.239 105 F CB -0.353 38.660 39.000 0.021 0.000 0.991 105 F HN 0.256 nan 8.300 nan 0.000 0.474 106 A N 0.547 123.566 122.820 0.332 0.000 1.877 106 A HA -0.188 4.114 4.320 -0.030 0.000 0.216 106 A C 2.233 179.902 177.584 0.142 0.000 1.186 106 A CA 1.739 53.950 52.037 0.289 0.000 0.620 106 A CB -0.594 18.562 19.000 0.259 0.000 0.822 106 A HN 0.317 nan 8.150 nan 0.000 0.443 107 K N -0.541 119.806 120.400 -0.090 0.000 2.057 107 K HA -0.072 4.229 4.320 -0.030 0.000 0.206 107 K C 2.074 178.555 176.600 -0.200 0.000 1.050 107 K CA 1.758 57.821 56.287 -0.374 0.000 0.935 107 K CB -1.186 30.690 32.500 -1.040 0.000 0.715 107 K HN 0.494 nan 8.250 nan 0.000 0.439 108 T N 1.544 116.045 114.554 -0.088 0.000 2.746 108 T HA -0.129 4.203 4.350 -0.030 0.000 0.267 108 T C 1.601 176.301 174.700 -0.000 0.000 1.039 108 T CA 1.125 63.232 62.100 0.012 0.000 1.142 108 T CB -0.353 68.500 68.868 -0.025 0.000 0.866 108 T HN 0.187 nan 8.240 nan 0.000 0.444 109 F N 1.609 121.464 119.950 -0.158 0.000 2.102 109 F HA -0.061 4.450 4.527 -0.027 0.000 0.298 109 F C 2.255 178.117 175.800 0.103 0.000 1.105 109 F CA 1.392 59.357 58.000 -0.057 0.000 1.239 109 F CB -0.363 38.577 39.000 -0.100 0.000 0.991 109 F HN 0.046 nan 8.300 nan 0.000 0.474 110 M N 0.067 119.810 119.600 0.238 0.000 2.159 110 M HA -0.219 4.243 4.480 -0.030 0.000 0.263 110 M C 2.301 178.607 176.300 0.011 0.000 1.063 110 M CA 1.901 57.291 55.300 0.150 0.000 1.110 110 M CB -0.523 32.184 32.600 0.178 0.000 1.374 110 M HN 0.145 nan 8.290 nan 0.000 0.411 111 K N 0.959 121.369 120.400 0.017 0.000 2.025 111 K HA -0.200 4.102 4.320 -0.030 0.000 0.207 111 K C 2.046 178.561 176.600 -0.141 0.000 1.049 111 K CA 1.506 57.796 56.287 0.005 0.000 0.933 111 K CB -0.062 32.501 32.500 0.104 0.000 0.714 111 K HN 0.112 nan 8.250 nan 0.000 0.438 112 K N -0.585 119.651 120.400 -0.273 0.000 2.097 112 K HA -0.165 4.137 4.320 -0.030 0.000 0.206 112 K C 0.836 176.957 176.600 -0.799 0.000 1.049 112 K CA 1.463 57.419 56.287 -0.551 0.000 0.933 112 K CB 0.001 32.065 32.500 -0.727 0.000 0.717 112 K HN 0.225 nan 8.250 nan 0.000 0.442 113 Y N -0.320 119.795 120.300 -0.308 0.000 2.524 113 Y HA 0.269 4.801 4.550 -0.030 0.000 0.266 113 Y C 0.921 176.723 175.900 -0.163 0.000 1.180 113 Y CA 0.051 57.978 58.100 -0.289 0.000 1.244 113 Y CB 0.865 39.021 38.460 -0.507 0.000 1.125 113 Y HN 0.260 nan 8.280 nan 0.000 0.524 114 G N 1.238 110.002 108.800 -0.060 0.000 2.221 114 G HA2 -0.313 3.629 3.960 -0.030 0.000 0.265 114 G HA3 -0.313 3.629 3.960 -0.030 0.000 0.265 114 G C -0.010 174.901 174.900 0.018 0.000 1.041 114 G CA 0.021 45.110 45.100 -0.017 0.000 0.807 114 G HN 0.377 nan 8.290 nan 0.000 0.502 115 I N 1.104 121.699 120.570 0.042 0.000 2.371 115 I HA 0.235 4.386 4.170 -0.030 0.000 0.290 115 I C -1.750 174.394 176.117 0.045 0.000 1.028 115 I CA -2.291 59.054 61.300 0.075 0.000 1.345 115 I CB 1.221 39.325 38.000 0.173 0.000 1.407 115 I HN -0.116 nan 8.210 nan 0.000 0.501 116 P HA 0.053 nan 4.420 nan 0.000 0.262 116 P C -0.376 176.914 177.300 -0.018 0.000 1.199 116 P CA 0.365 63.467 63.100 0.003 0.000 0.763 116 P CB 0.639 32.335 31.700 -0.007 0.000 0.790 117 T N 1.614 116.162 114.554 -0.009 0.000 2.718 117 T HA 0.623 4.955 4.350 -0.030 0.000 0.306 117 T C -1.415 173.293 174.700 0.013 0.000 1.485 117 T CA -0.570 61.511 62.100 -0.031 0.000 0.997 117 T CB 0.574 69.409 68.868 -0.055 0.000 1.504 117 T HN 0.200 nan 8.240 nan 0.000 0.497 118 A N 1.956 124.785 122.820 0.014 0.000 2.440 118 A HA 0.608 4.910 4.320 -0.030 0.000 0.251 118 A C 0.468 178.149 177.584 0.160 0.000 1.089 118 A CA -0.117 51.957 52.037 0.062 0.000 0.779 118 A CB -0.039 18.991 19.000 0.051 0.000 1.022 118 A HN 0.815 nan 8.150 nan 0.000 0.492 119 R N 0.225 120.812 120.500 0.145 0.000 2.679 119 R HA 0.388 4.710 4.340 -0.030 0.000 0.268 119 R C -0.502 175.944 176.300 0.243 0.000 1.044 119 R CA 0.735 56.931 56.100 0.160 0.000 1.105 119 R CB 0.255 30.598 30.300 0.073 0.000 0.989 119 R HN 0.840 nan 8.270 nan 0.000 0.447 120 Y N -2.136 118.197 120.300 0.055 0.000 2.744 120 Y HA 0.594 5.128 4.550 -0.025 0.000 0.330 120 Y C -1.380 174.527 175.900 0.011 0.000 1.263 120 Y CA -1.299 56.842 58.100 0.067 0.000 1.065 120 Y CB 1.622 40.109 38.460 0.045 0.000 1.306 120 Y HN 0.288 nan 8.280 nan 0.000 0.459 121 E N 0.731 120.952 120.200 0.035 0.000 2.352 121 E HA 0.522 4.854 4.350 -0.030 0.000 0.280 121 E C -1.702 174.824 176.600 -0.123 0.000 0.930 121 E CA -0.806 55.436 56.400 -0.263 0.000 0.765 121 E CB 3.010 32.409 29.700 -0.502 0.000 1.219 121 E HN 0.595 nan 8.360 nan 0.000 0.434 122 V N 2.695 122.396 119.914 -0.355 0.000 2.547 122 V HA 0.612 4.714 4.120 -0.030 0.000 0.299 122 V C -0.598 175.128 176.094 -0.613 0.000 1.040 122 V CA -0.507 61.664 62.300 -0.215 0.000 0.913 122 V CB 0.752 32.551 31.823 -0.040 0.000 0.992 122 V HN 0.502 nan 8.190 nan 0.000 0.449 123 F N 0.951 120.923 119.950 0.036 0.000 2.599 123 F HA 0.567 5.075 4.527 -0.032 0.000 0.311 123 F C 0.728 176.569 175.800 0.068 0.000 1.076 123 F CA -0.520 57.497 58.000 0.029 0.000 0.937 123 F CB 2.555 41.567 39.000 0.019 0.000 1.282 123 F HN 0.521 nan 8.300 nan 0.000 0.460 124 T N -3.819 110.889 114.554 0.257 0.000 3.041 124 T HA 0.205 4.537 4.350 -0.030 0.000 0.276 124 T C -0.543 174.273 174.700 0.194 0.000 0.948 124 T CA -0.126 62.088 62.100 0.189 0.000 0.885 124 T CB -0.075 68.867 68.868 0.122 0.000 1.175 124 T HN 0.437 nan 8.240 nan 0.000 0.529 125 D N 0.478 121.012 120.400 0.223 0.000 2.381 125 D HA 0.472 5.094 4.640 -0.030 0.000 0.235 125 D C 0.554 176.952 176.300 0.164 0.000 1.068 125 D CA -0.931 53.181 54.000 0.186 0.000 0.832 125 D CB 0.924 41.816 40.800 0.153 0.000 1.101 125 D HN -0.021 nan 8.370 nan 0.000 0.515 126 F N 3.637 123.621 119.950 0.056 0.000 2.046 126 F HA -0.177 4.331 4.527 -0.031 0.000 0.297 126 F C 1.898 177.688 175.800 -0.017 0.000 1.123 126 F CA 1.599 59.608 58.000 0.014 0.000 1.199 126 F CB 0.078 39.086 39.000 0.014 0.000 0.972 126 F HN 0.425 nan 8.300 nan 0.000 0.474 127 E N 0.705 120.800 120.200 -0.175 0.000 2.097 127 E HA -0.287 4.045 4.350 -0.030 0.000 0.196 127 E C 2.244 178.693 176.600 -0.252 0.000 1.000 127 E CA 1.621 57.863 56.400 -0.264 0.000 0.804 127 E CB -0.570 29.118 29.700 -0.020 0.000 0.740 127 E HN 0.505 nan 8.360 nan 0.000 0.454 128 K N 0.283 120.612 120.400 -0.119 0.000 2.057 128 K HA -0.073 4.229 4.320 -0.030 0.000 0.206 128 K C 2.082 178.518 176.600 -0.272 0.000 1.050 128 K CA 1.216 57.468 56.287 -0.057 0.000 0.935 128 K CB -0.081 32.496 32.500 0.129 0.000 0.715 128 K HN 0.068 nan 8.250 nan 0.000 0.439 129 A N 1.571 124.093 122.820 -0.497 0.000 1.902 129 A HA -0.195 4.107 4.320 -0.030 0.000 0.217 129 A C 2.038 179.281 177.584 -0.568 0.000 1.181 129 A CA 1.746 53.209 52.037 -0.956 0.000 0.623 129 A CB -0.482 18.124 19.000 -0.657 0.000 0.818 129 A HN 0.386 nan 8.150 nan 0.000 0.443 130 K N -0.511 119.546 120.400 -0.573 0.000 2.026 130 K HA -0.232 4.070 4.320 -0.030 0.000 0.208 130 K C 1.995 178.421 176.600 -0.289 0.000 1.048 130 K CA 1.814 57.804 56.287 -0.495 0.000 0.929 130 K CB -0.170 31.880 32.500 -0.751 0.000 0.713 130 K HN 0.309 nan 8.250 nan 0.000 0.439 131 E N -0.139 119.918 120.200 -0.238 0.000 2.153 131 E HA -0.203 4.129 4.350 -0.030 0.000 0.194 131 E C 1.705 178.258 176.600 -0.079 0.000 0.988 131 E CA 1.152 57.477 56.400 -0.126 0.000 0.811 131 E CB -0.348 29.307 29.700 -0.074 0.000 0.746 131 E HN 0.434 nan 8.360 nan 0.000 0.466 132 Y N 0.221 120.389 120.300 -0.220 0.000 2.133 132 Y HA -0.202 4.329 4.550 -0.031 0.000 0.287 132 Y C 2.180 178.006 175.900 -0.124 0.000 1.134 132 Y CA 2.004 60.014 58.100 -0.151 0.000 1.133 132 Y CB -0.580 37.735 38.460 -0.241 0.000 0.987 132 Y HN 0.044 nan 8.280 nan 0.000 0.502 133 V N -1.389 118.409 119.914 -0.193 0.000 2.407 133 V HA -0.235 3.866 4.120 -0.030 0.000 0.248 133 V C 1.821 177.794 176.094 -0.202 0.000 1.055 133 V CA 2.190 64.364 62.300 -0.210 0.000 1.049 133 V CB -0.976 30.781 31.823 -0.110 0.000 0.662 133 V HN 0.468 nan 8.190 nan 0.000 0.455 134 E N 0.717 120.816 120.200 -0.168 0.000 2.153 134 E HA -0.239 4.093 4.350 -0.030 0.000 0.194 134 E C 2.197 178.713 176.600 -0.140 0.000 0.988 134 E CA 1.567 57.889 56.400 -0.131 0.000 0.811 134 E CB -0.171 29.463 29.700 -0.108 0.000 0.746 134 E HN 0.734 nan 8.360 nan 0.000 0.466 135 K N 1.037 121.327 120.400 -0.183 0.000 2.076 135 K HA -0.095 4.207 4.320 -0.030 0.000 0.204 135 K C 2.184 178.658 176.600 -0.211 0.000 1.051 135 K CA 1.147 57.328 56.287 -0.176 0.000 0.949 135 K CB 0.230 32.629 32.500 -0.168 0.000 0.726 135 K HN 0.115 nan 8.250 nan 0.000 0.443 136 V N -2.061 117.655 119.914 -0.330 0.000 2.788 136 V HA 0.254 4.356 4.120 -0.030 0.000 0.251 136 V C 0.967 176.966 176.094 -0.159 0.000 1.068 136 V CA 0.538 62.672 62.300 -0.277 0.000 1.090 136 V CB -1.005 30.570 31.823 -0.413 0.000 0.710 136 V HN 0.470 nan 8.190 nan 0.000 0.467 137 G N -0.060 108.652 108.800 -0.148 0.000 2.855 137 G HA2 0.265 4.207 3.960 -0.030 0.000 0.352 137 G HA3 0.265 4.207 3.960 -0.030 0.000 0.352 137 G C -0.137 174.719 174.900 -0.074 0.000 1.415 137 G CA -0.078 44.964 45.100 -0.096 0.000 0.871 137 G HN 1.721 nan 8.290 nan 0.000 0.543 138 A N 0.470 123.252 122.820 -0.063 0.000 2.269 138 A HA 0.956 5.258 4.320 -0.030 0.000 0.327 138 A C -1.246 176.301 177.584 -0.062 0.000 1.112 138 A CA -0.396 51.603 52.037 -0.063 0.000 0.865 138 A CB 0.705 19.658 19.000 -0.079 0.000 1.227 138 A HN 1.186 nan 8.150 nan 0.000 0.498 139 P HA 0.574 nan 4.420 nan 0.000 0.275 139 P C -1.239 176.048 177.300 -0.022 0.000 1.228 139 P CA 0.121 63.127 63.100 -0.157 0.000 0.786 139 P CB 1.142 32.583 31.700 -0.431 0.000 0.927 140 I N 1.151 121.720 120.570 -0.001 0.000 3.004 140 I HA 0.287 4.439 4.170 -0.030 0.000 0.305 140 I C -1.412 174.783 176.117 0.131 0.000 1.312 140 I CA -0.987 60.374 61.300 0.102 0.000 0.992 140 I CB 2.515 40.556 38.000 0.069 0.000 1.282 140 I HN 0.082 nan 8.210 nan 0.000 0.449 141 V N 5.839 125.866 119.914 0.188 0.000 2.448 141 V HA 0.576 4.678 4.120 -0.030 0.000 0.295 141 V C -0.702 175.504 176.094 0.187 0.000 1.025 141 V CA -0.772 61.642 62.300 0.190 0.000 0.859 141 V CB 1.472 33.423 31.823 0.214 0.000 0.988 141 V HN 0.417 nan 8.190 nan 0.000 0.431 142 V N 5.459 125.482 119.914 0.182 0.000 2.384 142 V HA 0.524 4.626 4.120 -0.030 0.000 0.287 142 V C -0.110 176.179 176.094 0.325 0.000 1.020 142 V CA -0.718 61.718 62.300 0.228 0.000 0.850 142 V CB 1.549 33.464 31.823 0.154 0.000 0.987 142 V HN 0.883 nan 8.190 nan 0.000 0.436 143 K N 3.197 123.791 120.400 0.323 0.000 2.371 143 K HA 0.819 5.121 4.320 -0.030 0.000 0.251 143 K C -0.333 176.397 176.600 0.216 0.000 0.934 143 K CA -0.598 55.855 56.287 0.277 0.000 0.798 143 K CB 2.661 35.249 32.500 0.147 0.000 1.204 143 K HN 0.728 nan 8.250 nan 0.000 0.427 144 A N 1.116 123.943 122.820 0.012 0.000 2.386 144 A HA 0.027 4.329 4.320 -0.030 0.000 0.248 144 A C 0.653 178.209 177.584 -0.046 0.000 1.082 144 A CA -0.008 51.932 52.037 -0.161 0.000 0.789 144 A CB 0.312 19.052 19.000 -0.433 0.000 1.025 144 A HN 0.943 nan 8.150 nan 0.000 0.490 145 D N 0.899 121.293 120.400 -0.011 0.000 2.103 145 D HA 0.095 4.717 4.640 -0.030 0.000 0.199 145 D C 1.096 177.380 176.300 -0.026 0.000 0.978 145 D CA 1.878 55.883 54.000 0.009 0.000 0.829 145 D CB -0.098 40.725 40.800 0.039 0.000 0.981 145 D HN 0.681 nan 8.370 nan 0.000 0.464 146 G N -0.803 107.964 108.800 -0.055 0.000 2.613 146 G HA2 0.503 4.445 3.960 -0.030 0.000 0.303 146 G HA3 0.503 4.445 3.960 -0.030 0.000 0.303 146 G C -0.612 174.203 174.900 -0.141 0.000 1.312 146 G CA -0.768 44.286 45.100 -0.077 0.000 1.036 146 G HN 0.204 nan 8.290 nan 0.000 0.513 147 L N 0.155 121.298 121.223 -0.134 0.000 2.525 147 L HA 0.302 4.624 4.340 -0.030 0.000 0.278 147 L C 1.031 177.716 176.870 -0.308 0.000 1.218 147 L CA 0.177 54.913 54.840 -0.174 0.000 0.878 147 L CB 0.976 42.965 42.059 -0.117 0.000 1.127 147 L HN 0.592 nan 8.230 nan 0.000 0.492 148 A N 3.262 125.822 122.820 -0.434 0.000 2.592 148 A HA 0.568 4.870 4.320 -0.030 0.000 0.290 148 A C 0.914 178.179 177.584 -0.532 0.000 0.998 148 A CA 0.244 51.769 52.037 -0.853 0.000 0.983 148 A CB 0.313 18.411 19.000 -1.503 0.000 1.240 148 A HN 1.071 nan 8.150 nan 0.000 0.535 149 A N -0.721 121.945 122.820 -0.257 0.000 2.687 149 A HA 0.247 4.549 4.320 -0.030 0.000 0.299 149 A C 1.963 179.501 177.584 -0.076 0.000 1.497 149 A CA 1.553 53.522 52.037 -0.115 0.000 0.751 149 A CB -1.867 17.097 19.000 -0.060 0.000 1.048 149 A HN 2.575 nan 8.150 nan 0.000 0.464 150 G N -1.690 107.059 108.800 -0.085 0.000 2.162 150 G HA2 -0.273 3.669 3.960 -0.030 0.000 0.260 150 G HA3 -0.273 3.669 3.960 -0.030 0.000 0.260 150 G C 0.521 175.412 174.900 -0.015 0.000 0.976 150 G CA 0.989 46.073 45.100 -0.027 0.000 0.655 150 G HN 1.091 nan 8.290 nan 0.000 0.533 151 K N -0.081 120.278 120.400 -0.068 0.000 2.413 151 K HA 0.300 4.602 4.320 -0.030 0.000 0.204 151 K C 2.042 178.722 176.600 0.133 0.000 1.041 151 K CA 0.613 56.954 56.287 0.089 0.000 1.082 151 K CB 0.716 33.371 32.500 0.259 0.000 0.871 151 K HN 0.342 nan 8.250 nan 0.000 0.535 152 G N 0.832 109.565 108.800 -0.112 0.000 2.551 152 G HA2 0.064 4.006 3.960 -0.030 0.000 0.216 152 G HA3 0.064 4.006 3.960 -0.030 0.000 0.216 152 G C 0.415 175.390 174.900 0.126 0.000 1.137 152 G CA 0.274 45.302 45.100 -0.121 0.000 0.798 152 G HN 0.235 nan 8.290 nan 0.000 0.536 153 A N 0.466 123.367 122.820 0.134 0.000 2.256 153 A HA 0.665 4.967 4.320 -0.030 0.000 0.317 153 A C -1.063 176.638 177.584 0.195 0.000 1.318 153 A CA -0.358 51.780 52.037 0.168 0.000 0.894 153 A CB 1.486 20.541 19.000 0.091 0.000 1.165 153 A HN 0.173 nan 8.150 nan 0.000 0.525 154 V N 3.872 123.924 119.914 0.230 0.000 2.444 154 V HA 0.270 4.372 4.120 -0.030 0.000 0.294 154 V C -0.050 176.123 176.094 0.132 0.000 1.022 154 V CA -0.638 61.763 62.300 0.168 0.000 0.850 154 V CB 1.638 33.548 31.823 0.146 0.000 0.992 154 V HN 0.613 nan 8.190 nan 0.000 0.426 155 V N 4.063 124.047 119.914 0.117 0.000 2.455 155 V HA 0.185 4.287 4.120 -0.030 0.000 0.273 155 V C 0.130 176.238 176.094 0.024 0.000 1.045 155 V CA -0.135 62.230 62.300 0.109 0.000 0.976 155 V CB 0.948 32.859 31.823 0.147 0.000 0.993 155 V HN 1.010 nan 8.190 nan 0.000 0.475 156 C N 4.671 123.967 119.300 -0.006 0.000 2.281 156 C HA 0.395 4.837 4.460 -0.030 0.000 0.323 156 C C 1.346 176.272 174.990 -0.108 0.000 1.270 156 C CA -0.736 58.254 59.018 -0.047 0.000 1.559 156 C CB 0.322 28.045 27.740 -0.028 0.000 2.239 156 C HN 0.966 nan 8.230 nan 0.000 0.488 157 E N 0.729 120.855 120.200 -0.122 0.000 2.285 157 E HA -0.014 4.318 4.350 -0.030 0.000 0.194 157 E C 1.170 177.703 176.600 -0.112 0.000 0.997 157 E CA 0.726 57.032 56.400 -0.157 0.000 0.845 157 E CB 0.139 29.758 29.700 -0.136 0.000 0.782 157 E HN 0.877 nan 8.360 nan 0.000 0.491 158 T N -3.855 110.650 114.554 -0.082 0.000 2.916 158 T HA 0.352 4.684 4.350 -0.030 0.000 0.292 158 T C 1.053 175.717 174.700 -0.060 0.000 1.055 158 T CA -0.826 61.233 62.100 -0.067 0.000 1.009 158 T CB 1.672 70.507 68.868 -0.055 0.000 1.118 158 T HN -0.235 nan 8.240 nan 0.000 0.497 159 V N 0.913 120.792 119.914 -0.058 0.000 2.343 159 V HA -0.107 3.995 4.120 -0.030 0.000 0.247 159 V C 2.823 178.886 176.094 -0.051 0.000 1.051 159 V CA 2.378 64.643 62.300 -0.059 0.000 1.036 159 V CB -0.934 30.851 31.823 -0.064 0.000 0.654 159 V HN 1.039 nan 8.190 nan 0.000 0.451 160 E N 0.926 121.100 120.200 -0.043 0.000 2.118 160 E HA -0.254 4.077 4.350 -0.030 0.000 0.195 160 E C 2.201 178.780 176.600 -0.035 0.000 0.992 160 E CA 1.771 58.151 56.400 -0.033 0.000 0.804 160 E CB -0.344 29.337 29.700 -0.030 0.000 0.741 160 E HN 0.568 nan 8.360 nan 0.000 0.458 161 K N -0.600 119.774 120.400 -0.043 0.000 2.097 161 K HA -0.049 4.253 4.320 -0.030 0.000 0.205 161 K C 1.983 178.548 176.600 -0.058 0.000 1.050 161 K CA 1.056 57.313 56.287 -0.049 0.000 0.938 161 K CB -0.213 32.258 32.500 -0.049 0.000 0.718 161 K HN 0.173 nan 8.250 nan 0.000 0.442 162 A N 1.323 124.112 122.820 -0.051 0.000 1.873 162 A HA -0.116 4.186 4.320 -0.030 0.000 0.215 162 A C 2.040 179.596 177.584 -0.048 0.000 1.186 162 A CA 1.413 53.421 52.037 -0.049 0.000 0.616 162 A CB -0.531 18.446 19.000 -0.038 0.000 0.823 162 A HN 0.324 nan 8.150 nan 0.000 0.442 163 I N -0.581 119.972 120.570 -0.028 0.000 2.315 163 I HA -0.225 3.927 4.170 -0.030 0.000 0.248 163 I C 2.433 178.599 176.117 0.082 0.000 1.117 163 I CA 1.362 62.682 61.300 0.033 0.000 1.404 163 I CB -0.397 37.620 38.000 0.028 0.000 1.071 163 I HN 0.410 nan 8.210 nan 0.000 0.419 164 E N 0.341 120.539 120.200 -0.004 0.000 2.110 164 E HA -0.171 4.161 4.350 -0.030 0.000 0.193 164 E C 2.144 178.666 176.600 -0.129 0.000 0.988 164 E CA 1.737 58.109 56.400 -0.046 0.000 0.804 164 E CB -0.013 29.653 29.700 -0.057 0.000 0.745 164 E HN 0.453 nan 8.360 nan 0.000 0.458 165 T N 1.255 115.693 114.554 -0.193 0.000 2.737 165 T HA -0.087 4.245 4.350 -0.030 0.000 0.265 165 T C 1.936 176.301 174.700 -0.559 0.000 1.038 165 T CA 0.693 62.520 62.100 -0.456 0.000 1.144 165 T CB -0.160 68.453 68.868 -0.425 0.000 0.866 165 T HN 0.078 nan 8.240 nan 0.000 0.434 166 L N 0.995 122.104 121.223 -0.191 0.000 2.127 166 L HA -0.136 4.186 4.340 -0.030 0.000 0.211 166 L C 2.506 179.462 176.870 0.144 0.000 1.089 166 L CA 1.356 56.227 54.840 0.052 0.000 0.757 166 L CB -0.525 41.642 42.059 0.181 0.000 0.899 166 L HN 0.262 nan 8.230 nan 0.000 0.434 167 D N 0.153 120.580 120.400 0.046 0.000 2.097 167 D HA -0.188 4.433 4.640 -0.030 0.000 0.195 167 D C 2.303 178.492 176.300 -0.185 0.000 0.989 167 D CA 1.423 55.270 54.000 -0.255 0.000 0.827 167 D CB 0.127 40.771 40.800 -0.260 0.000 0.966 167 D HN 0.120 nan 8.370 nan 0.000 0.456 168 R N -0.855 119.551 120.500 -0.157 0.000 2.092 168 R HA -0.045 4.277 4.340 -0.030 0.000 0.231 168 R C 2.551 178.904 176.300 0.089 0.000 1.119 168 R CA 1.089 57.133 56.100 -0.093 0.000 0.970 168 R CB -0.407 29.814 30.300 -0.132 0.000 0.864 168 R HN 0.344 nan 8.270 nan 0.000 0.440 169 F N 0.574 120.486 119.950 -0.065 0.000 2.074 169 F HA -0.112 4.397 4.527 -0.029 0.000 0.293 169 F C 2.246 178.054 175.800 0.013 0.000 1.116 169 F CA 0.551 58.541 58.000 -0.017 0.000 1.212 169 F CB -0.104 38.952 39.000 0.094 0.000 0.998 169 F HN -0.059 nan 8.300 nan 0.000 0.471 170 L N -0.471 120.909 121.223 0.262 0.000 2.127 170 L HA -0.097 4.224 4.340 -0.030 0.000 0.203 170 L C 1.982 178.890 176.870 0.064 0.000 1.080 170 L CA 0.616 55.568 54.840 0.186 0.000 0.768 170 L CB -0.551 41.677 42.059 0.282 0.000 0.924 170 L HN 0.114 nan 8.230 nan 0.000 0.444 171 N N 0.390 119.050 118.700 -0.066 0.000 2.197 171 N HA -0.073 4.649 4.740 -0.030 0.000 0.184 171 N C 1.723 177.176 175.510 -0.094 0.000 1.030 171 N CA 1.056 54.017 53.050 -0.148 0.000 0.851 171 N CB 0.012 38.276 38.487 -0.371 0.000 1.003 171 N HN 0.256 nan 8.380 nan 0.000 0.430 172 K N 0.991 121.334 120.400 -0.095 0.000 2.228 172 K HA 0.095 4.397 4.320 -0.030 0.000 0.202 172 K C -0.082 176.487 176.600 -0.053 0.000 1.051 172 K CA 0.251 56.492 56.287 -0.077 0.000 0.960 172 K CB 0.173 32.617 32.500 -0.093 0.000 0.743 172 K HN 0.099 nan 8.250 nan 0.000 0.458 173 K N 0.392 120.776 120.400 -0.027 0.000 3.096 173 K HA -0.201 4.101 4.320 -0.030 0.000 0.266 173 K C 0.679 177.231 176.600 -0.081 0.000 1.043 173 K CA 0.309 56.586 56.287 -0.017 0.000 0.758 173 K CB -1.654 30.849 32.500 0.005 0.000 1.260 173 K HN 0.173 nan 8.250 nan 0.000 0.481 174 I N -0.200 120.250 120.570 -0.200 0.000 2.399 174 I HA -0.229 3.923 4.170 -0.030 0.000 0.254 174 I C 1.007 176.905 176.117 -0.366 0.000 1.146 174 I CA 1.761 62.842 61.300 -0.364 0.000 1.412 174 I CB 0.007 37.645 38.000 -0.603 0.000 1.076 174 I HN 0.320 nan 8.210 nan 0.000 0.432 175 F N 0.552 120.499 119.950 -0.005 0.000 2.668 175 F HA 0.548 5.064 4.527 -0.020 0.000 0.301 175 F C 1.477 177.259 175.800 -0.030 0.000 1.106 175 F CA -0.113 57.862 58.000 -0.041 0.000 1.289 175 F CB -0.621 38.309 39.000 -0.117 0.000 1.006 175 F HN 0.154 nan 8.300 nan 0.000 0.535 176 G N 1.216 110.076 108.800 0.101 0.000 2.550 176 G HA2 -0.438 3.504 3.960 -0.030 0.000 0.277 176 G HA3 -0.438 3.504 3.960 -0.030 0.000 0.277 176 G C 1.285 176.228 174.900 0.071 0.000 1.190 176 G CA 0.491 45.633 45.100 0.071 0.000 0.971 176 G HN 0.338 nan 8.290 nan 0.000 0.559 177 K N 0.223 120.657 120.400 0.057 0.000 2.211 177 K HA -0.043 4.259 4.320 -0.030 0.000 0.204 177 K C 2.757 179.387 176.600 0.051 0.000 1.047 177 K CA 2.100 58.416 56.287 0.049 0.000 0.935 177 K CB -0.443 32.078 32.500 0.036 0.000 0.728 177 K HN 0.376 nan 8.250 nan 0.000 0.452 178 S N 0.133 115.866 115.700 0.054 0.000 2.399 178 S HA -0.107 4.345 4.470 -0.030 0.000 0.231 178 S C 1.673 176.294 174.600 0.034 0.000 1.022 178 S CA 1.542 59.759 58.200 0.029 0.000 0.983 178 S CB -0.062 63.139 63.200 0.001 0.000 0.803 178 S HN 0.564 nan 8.310 nan 0.000 0.480 179 S N 0.456 116.205 115.700 0.082 0.000 2.540 179 S HA 0.263 4.715 4.470 -0.030 0.000 0.218 179 S C 0.945 175.609 174.600 0.106 0.000 0.977 179 S CA -0.371 57.857 58.200 0.046 0.000 0.918 179 S CB -0.066 63.140 63.200 0.010 0.000 0.806 179 S HN 0.413 nan 8.310 nan 0.000 0.496 180 E N 1.149 121.406 120.200 0.094 0.000 2.418 180 E HA 0.082 4.414 4.350 -0.030 0.000 0.197 180 E C 0.794 177.468 176.600 0.123 0.000 1.026 180 E CA 0.301 56.763 56.400 0.104 0.000 0.862 180 E CB 0.195 29.942 29.700 0.078 0.000 0.799 180 E HN 0.465 nan 8.360 nan 0.000 0.518 181 R N 0.600 121.172 120.500 0.119 0.000 2.628 181 R HA 0.349 4.671 4.340 -0.030 0.000 0.288 181 R C -1.262 175.131 176.300 0.155 0.000 0.980 181 R CA -0.562 55.618 56.100 0.133 0.000 0.891 181 R CB 1.679 32.037 30.300 0.097 0.000 1.188 181 R HN -0.050 nan 8.270 nan 0.000 0.450 182 V N 0.592 120.635 119.914 0.215 0.000 3.040 182 V HA 0.736 4.838 4.120 -0.030 0.000 0.312 182 V C -1.177 175.072 176.094 0.259 0.000 1.115 182 V CA -0.779 61.672 62.300 0.253 0.000 0.998 182 V CB 2.197 34.235 31.823 0.359 0.000 1.042 182 V HN 0.438 nan 8.190 nan 0.000 0.433 183 V N 3.950 124.007 119.914 0.238 0.000 2.448 183 V HA 0.554 4.656 4.120 -0.030 0.000 0.295 183 V C -0.268 175.995 176.094 0.281 0.000 1.025 183 V CA -0.336 62.103 62.300 0.233 0.000 0.859 183 V CB 1.539 33.437 31.823 0.125 0.000 0.988 183 V HN 0.794 nan 8.190 nan 0.000 0.431 184 I N 5.593 126.370 120.570 0.345 0.000 2.355 184 I HA 0.516 4.668 4.170 -0.030 0.000 0.288 184 I C -0.002 176.316 176.117 0.336 0.000 0.999 184 I CA -0.292 61.212 61.300 0.340 0.000 1.163 184 I CB 1.490 39.739 38.000 0.414 0.000 1.316 184 I HN 0.790 nan 8.210 nan 0.000 0.454 185 E N 5.544 125.908 120.200 0.272 0.000 2.392 185 E HA 0.421 4.753 4.350 -0.030 0.000 0.269 185 E C -1.080 175.649 176.600 0.215 0.000 0.924 185 E CA -1.073 55.479 56.400 0.254 0.000 0.784 185 E CB 1.566 31.393 29.700 0.211 0.000 1.292 185 E HN 0.584 nan 8.360 nan 0.000 0.447 186 E N 1.232 121.544 120.200 0.187 0.000 2.392 186 E HA 0.044 4.376 4.350 -0.030 0.000 0.264 186 E C -0.965 175.740 176.600 0.174 0.000 1.024 186 E CA -0.619 55.882 56.400 0.168 0.000 0.903 186 E CB 0.476 30.250 29.700 0.124 0.000 0.963 186 E HN 0.449 nan 8.360 nan 0.000 0.432 187 F N 3.932 123.915 119.950 0.054 0.000 2.472 187 F HA 0.254 4.763 4.527 -0.030 0.000 0.364 187 F C -0.842 174.979 175.800 0.035 0.000 1.090 187 F CA -0.472 57.553 58.000 0.043 0.000 1.188 187 F CB 0.339 39.360 39.000 0.035 0.000 1.105 187 F HN 0.385 nan 8.300 nan 0.000 0.536 188 L N 6.048 126.920 121.223 -0.586 0.000 2.322 188 L HA 0.471 4.793 4.340 -0.030 0.000 0.279 188 L C -0.329 176.141 176.870 -0.667 0.000 1.036 188 L CA -0.753 53.824 54.840 -0.438 0.000 0.807 188 L CB 1.647 43.557 42.059 -0.249 0.000 1.226 188 L HN 0.570 nan 8.230 nan 0.000 0.433 189 E N 0.723 120.726 120.200 -0.328 0.000 2.244 189 E HA 0.779 5.111 4.350 -0.030 0.000 0.266 189 E C -0.152 176.387 176.600 -0.101 0.000 0.914 189 E CA -0.523 55.753 56.400 -0.208 0.000 0.794 189 E CB 2.516 32.195 29.700 -0.035 0.000 1.210 189 E HN 0.778 nan 8.360 nan 0.000 0.414 190 G N 1.412 110.180 108.800 -0.052 0.000 2.347 190 G HA2 -0.044 3.898 3.960 -0.030 0.000 0.224 190 G HA3 -0.044 3.898 3.960 -0.030 0.000 0.224 190 G C -1.425 173.482 174.900 0.012 0.000 1.318 190 G CA -0.819 44.276 45.100 -0.009 0.000 1.016 190 G HN 0.359 nan 8.290 nan 0.000 0.469 191 E N 1.222 121.437 120.200 0.025 0.000 2.171 191 E HA 0.411 4.743 4.350 -0.030 0.000 0.271 191 E C -0.374 176.223 176.600 -0.004 0.000 0.916 191 E CA -0.395 56.028 56.400 0.037 0.000 0.774 191 E CB 1.954 31.707 29.700 0.088 0.000 1.128 191 E HN 0.500 nan 8.360 nan 0.000 0.403 192 E N 0.853 121.044 120.200 -0.014 0.000 2.343 192 E HA 0.553 4.885 4.350 -0.030 0.000 0.269 192 E C -0.652 175.926 176.600 -0.037 0.000 1.047 192 E CA -0.398 55.985 56.400 -0.028 0.000 0.874 192 E CB 1.419 31.103 29.700 -0.028 0.000 1.033 192 E HN 0.502 nan 8.360 nan 0.000 0.409 193 A N 1.597 124.406 122.820 -0.018 0.000 2.612 193 A HA 0.551 4.853 4.320 -0.030 0.000 0.293 193 A C -1.221 176.399 177.584 0.059 0.000 1.075 193 A CA -0.728 51.298 52.037 -0.019 0.000 0.680 193 A CB 1.947 20.931 19.000 -0.027 0.000 1.279 193 A HN 0.413 nan 8.150 nan 0.000 0.411 194 S N 0.196 115.932 115.700 0.060 0.000 2.519 194 S HA 0.618 5.070 4.470 -0.030 0.000 0.309 194 S C -1.580 173.129 174.600 0.182 0.000 1.100 194 S CA -0.206 58.096 58.200 0.171 0.000 1.059 194 S CB 0.967 64.161 63.200 -0.011 0.000 1.008 194 S HN 0.626 nan 8.310 nan 0.000 0.478 195 Y N 3.670 124.056 120.300 0.143 0.000 2.326 195 Y HA 0.625 5.158 4.550 -0.027 0.000 0.331 195 Y C -0.973 175.028 175.900 0.169 0.000 0.962 195 Y CA -0.924 57.237 58.100 0.102 0.000 1.167 195 Y CB 0.557 39.067 38.460 0.083 0.000 1.148 195 Y HN 0.562 nan 8.280 nan 0.000 0.463 196 I N 7.476 127.906 120.570 -0.232 0.000 2.509 196 I HA 0.616 4.768 4.170 -0.030 0.000 0.293 196 I C -0.751 175.267 176.117 -0.164 0.000 1.020 196 I CA -1.214 60.041 61.300 -0.076 0.000 1.088 196 I CB 1.698 39.653 38.000 -0.075 0.000 1.267 196 I HN 0.416 nan 8.210 nan 0.000 0.430 197 V N 2.945 122.880 119.914 0.035 0.000 3.141 197 V HA 0.648 4.749 4.120 -0.030 0.000 0.312 197 V C -0.632 175.586 176.094 0.206 0.000 1.157 197 V CA -0.967 61.387 62.300 0.090 0.000 1.041 197 V CB 2.358 34.276 31.823 0.157 0.000 1.071 197 V HN 0.689 nan 8.190 nan 0.000 0.441 198 M N 2.376 122.048 119.600 0.120 0.000 2.294 198 M HA 0.651 5.113 4.480 -0.030 0.000 0.335 198 M C -1.123 175.285 176.300 0.180 0.000 1.079 198 M CA -0.273 55.050 55.300 0.039 0.000 0.982 198 M CB 1.888 34.207 32.600 -0.469 0.000 1.651 198 M HN 0.583 nan 8.290 nan 0.000 0.437 199 I N 2.467 123.284 120.570 0.413 0.000 2.608 199 I HA 0.424 4.576 4.170 -0.030 0.000 0.295 199 I C -0.445 175.980 176.117 0.513 0.000 1.049 199 I CA -0.649 60.948 61.300 0.496 0.000 1.063 199 I CB 2.230 40.334 38.000 0.172 0.000 1.248 199 I HN 0.627 nan 8.210 nan 0.000 0.424 200 N N 3.888 122.762 118.700 0.291 0.000 2.653 200 N HA 0.397 5.119 4.740 -0.030 0.000 0.261 200 N C -0.116 175.443 175.510 0.082 0.000 1.216 200 N CA 0.746 53.794 53.050 -0.004 0.000 0.784 200 N CB 1.152 39.354 38.487 -0.475 0.000 1.327 200 N HN 0.957 nan 8.380 nan 0.000 0.539 201 G N 3.319 112.236 108.800 0.195 0.000 2.561 201 G HA2 -0.360 3.582 3.960 -0.030 0.000 0.289 201 G HA3 -0.360 3.582 3.960 -0.030 0.000 0.289 201 G C 0.473 175.455 174.900 0.137 0.000 1.169 201 G CA 0.652 45.891 45.100 0.232 0.000 0.980 201 G HN 0.616 nan 8.290 nan 0.000 0.550 202 D N 1.492 121.952 120.400 0.100 0.000 2.363 202 D HA 0.027 4.649 4.640 -0.030 0.000 0.220 202 D C 1.187 177.573 176.300 0.143 0.000 0.994 202 D CA 0.681 54.740 54.000 0.098 0.000 0.890 202 D CB 0.028 40.864 40.800 0.062 0.000 0.906 202 D HN 0.614 nan 8.370 nan 0.000 0.530 203 R N -0.122 120.464 120.500 0.143 0.000 2.540 203 R HA 0.484 4.806 4.340 -0.030 0.000 0.287 203 R C -0.946 175.593 176.300 0.398 0.000 0.980 203 R CA -0.818 55.396 56.100 0.191 0.000 0.966 203 R CB 1.437 31.788 30.300 0.084 0.000 1.106 203 R HN 0.151 nan 8.270 nan 0.000 0.480 204 Y N -1.923 118.529 120.300 0.254 0.000 2.544 204 Y HA 0.659 5.190 4.550 -0.032 0.000 0.342 204 Y C -1.620 174.383 175.900 0.171 0.000 1.062 204 Y CA -1.177 57.078 58.100 0.257 0.000 1.023 204 Y CB 1.416 39.964 38.460 0.148 0.000 1.308 204 Y HN 0.193 nan 8.280 nan 0.000 0.457 205 V N 3.785 123.763 119.914 0.106 0.000 2.525 205 V HA 0.499 4.601 4.120 -0.030 0.000 0.299 205 V C -2.582 173.541 176.094 0.048 0.000 1.034 205 V CA -2.038 60.234 62.300 -0.045 0.000 0.863 205 V CB 1.962 33.687 31.823 -0.163 0.000 0.999 205 V HN 0.681 nan 8.190 nan 0.000 0.423 206 P HA 0.379 nan 4.420 nan 0.000 0.275 206 P C -0.692 176.577 177.300 -0.052 0.000 1.228 206 P CA -0.067 63.041 63.100 0.014 0.000 0.786 206 P CB 0.753 32.506 31.700 0.089 0.000 0.927 207 L N 3.474 124.617 121.223 -0.134 0.000 2.298 207 L HA 0.547 4.869 4.340 -0.030 0.000 0.268 207 L C -2.135 174.646 176.870 -0.149 0.000 1.010 207 L CA -2.714 52.068 54.840 -0.097 0.000 0.812 207 L CB 1.006 43.020 42.059 -0.074 0.000 1.331 207 L HN 0.148 nan 8.230 nan 0.000 0.450 208 P HA -0.017 nan 4.420 nan 0.000 0.266 208 P C -0.547 176.676 177.300 -0.129 0.000 1.193 208 P CA -0.013 63.027 63.100 -0.099 0.000 0.770 208 P CB 0.319 31.967 31.700 -0.088 0.000 0.836 209 T N -0.434 114.075 114.554 -0.075 0.000 2.828 209 T HA 0.608 4.940 4.350 -0.030 0.000 0.290 209 T C 0.054 174.682 174.700 -0.119 0.000 1.019 209 T CA -0.430 61.641 62.100 -0.050 0.000 1.031 209 T CB 0.441 69.339 68.868 0.049 0.000 1.001 209 T HN 0.524 nan 8.240 nan 0.000 0.531 210 S N -0.062 115.545 115.700 -0.156 0.000 2.611 210 S HA 0.495 4.947 4.470 -0.030 0.000 0.268 210 S C -1.629 172.771 174.600 -0.333 0.000 1.156 210 S CA -1.133 56.890 58.200 -0.296 0.000 0.817 210 S CB 1.754 64.792 63.200 -0.269 0.000 1.122 210 S HN 1.095 nan 8.310 nan 0.000 0.466 211 Q N 0.543 120.021 119.800 -0.537 0.000 2.285 211 Q HA 0.528 4.850 4.340 -0.030 0.000 0.269 211 Q C -2.002 173.843 176.000 -0.258 0.000 1.030 211 Q CA -0.433 55.137 55.803 -0.388 0.000 0.788 211 Q CB 1.919 30.416 28.738 -0.401 0.000 1.266 211 Q HN 0.756 nan 8.270 nan 0.000 0.438 212 D N 0.793 121.101 120.400 -0.153 0.000 2.385 212 D HA 0.359 4.981 4.640 -0.030 0.000 0.254 212 D C -1.417 174.805 176.300 -0.130 0.000 1.053 212 D CA -0.175 53.823 54.000 -0.003 0.000 0.992 212 D CB 0.972 41.784 40.800 0.019 0.000 1.145 212 D HN 0.583 nan 8.370 nan 0.000 0.523 213 H N 1.026 120.152 119.070 0.093 0.000 2.887 213 H HA 0.298 4.833 4.556 -0.036 0.000 0.300 213 H C 0.498 175.897 175.328 0.119 0.000 1.038 213 H CA -0.616 55.502 56.048 0.117 0.000 1.352 213 H CB 1.630 31.476 29.762 0.139 0.000 1.473 213 H HN 0.127 nan 8.280 nan 0.000 0.503 214 K N 1.300 121.800 120.400 0.168 0.000 2.155 214 K HA 0.073 4.375 4.320 -0.030 0.000 0.203 214 K C 0.704 177.394 176.600 0.150 0.000 1.052 214 K CA 0.424 56.801 56.287 0.150 0.000 0.948 214 K CB 0.298 32.865 32.500 0.111 0.000 0.728 214 K HN 0.351 nan 8.250 nan 0.000 0.448 215 R N 1.413 122.004 120.500 0.152 0.000 2.594 215 R HA 0.008 4.330 4.340 -0.030 0.000 0.272 215 R C 1.564 177.961 176.300 0.162 0.000 1.074 215 R CA -0.133 56.047 56.100 0.133 0.000 1.105 215 R CB 0.253 30.628 30.300 0.124 0.000 1.008 215 R HN 0.033 nan 8.270 nan 0.000 0.472 216 L N 2.399 123.702 121.223 0.133 0.000 2.083 216 L HA -0.033 4.289 4.340 -0.030 0.000 0.209 216 L C 0.439 177.474 176.870 0.275 0.000 1.083 216 L CA 1.831 56.783 54.840 0.188 0.000 0.752 216 L CB 0.044 42.147 42.059 0.073 0.000 0.899 216 L HN 0.400 nan 8.230 nan 0.000 0.433 217 L N -0.931 120.399 121.223 0.179 0.000 2.313 217 L HA 0.364 4.686 4.340 -0.030 0.000 0.268 217 L C -0.156 176.798 176.870 0.140 0.000 1.010 217 L CA -1.388 53.560 54.840 0.179 0.000 0.814 217 L CB 0.610 42.728 42.059 0.098 0.000 1.304 217 L HN -0.152 nan 8.230 nan 0.000 0.441 218 D N 0.945 121.411 120.400 0.111 0.000 2.443 218 D HA -0.031 4.591 4.640 -0.030 0.000 0.234 218 D C 0.335 176.684 176.300 0.082 0.000 1.172 218 D CA 0.466 54.516 54.000 0.082 0.000 0.878 218 D CB 0.336 41.160 40.800 0.039 0.000 1.204 218 D HN 0.588 nan 8.370 nan 0.000 0.453 219 E N 0.416 120.669 120.200 0.089 0.000 2.360 219 E HA -0.264 4.068 4.350 -0.030 0.000 0.238 219 E C -0.822 175.835 176.600 0.095 0.000 1.186 219 E CA 0.483 56.935 56.400 0.087 0.000 0.719 219 E CB -1.347 28.389 29.700 0.059 0.000 1.236 219 E HN 0.508 nan 8.360 nan 0.000 0.386 220 D N -0.810 119.662 120.400 0.120 0.000 2.689 220 D HA -0.188 4.434 4.640 -0.030 0.000 0.237 220 D C 0.040 176.397 176.300 0.094 0.000 1.148 220 D CA 1.644 55.717 54.000 0.121 0.000 0.656 220 D CB -0.668 40.205 40.800 0.120 0.000 1.050 220 D HN 0.489 nan 8.370 nan 0.000 0.426 221 K N -0.309 120.142 120.400 0.084 0.000 2.280 221 K HA 0.706 5.008 4.320 -0.030 0.000 0.234 221 K C 0.923 177.555 176.600 0.054 0.000 1.028 221 K CA -0.258 56.064 56.287 0.059 0.000 0.882 221 K CB 1.649 34.176 32.500 0.045 0.000 1.194 221 K HN 0.198 nan 8.250 nan 0.000 0.458 222 G N 1.026 109.844 108.800 0.030 0.000 2.782 222 G HA2 -0.165 3.777 3.960 -0.030 0.000 0.228 222 G HA3 -0.165 3.777 3.960 -0.030 0.000 0.228 222 G C -2.679 172.232 174.900 0.019 0.000 1.372 222 G CA -0.928 44.181 45.100 0.014 0.000 0.862 222 G HN 0.453 nan 8.290 nan 0.000 0.547 223 P HA 0.170 nan 4.420 nan 0.000 0.274 223 P C -0.075 177.231 177.300 0.011 0.000 1.256 223 P CA -0.554 62.545 63.100 -0.000 0.000 0.795 223 P CB 0.591 32.274 31.700 -0.029 0.000 1.038 224 N N -0.312 118.400 118.700 0.020 0.000 2.525 224 N HA 0.148 4.870 4.740 -0.030 0.000 0.271 224 N C -0.149 175.356 175.510 -0.008 0.000 1.194 224 N CA 0.187 53.259 53.050 0.037 0.000 0.964 224 N CB 0.632 39.154 38.487 0.058 0.000 1.126 224 N HN 0.531 nan 8.380 nan 0.000 0.452 225 T N -1.214 113.355 114.554 0.026 0.000 2.716 225 T HA 0.427 4.759 4.350 -0.030 0.000 0.286 225 T C 1.093 175.865 174.700 0.119 0.000 1.052 225 T CA -0.444 61.659 62.100 0.004 0.000 1.024 225 T CB 0.933 69.846 68.868 0.074 0.000 1.349 225 T HN 0.350 nan 8.240 nan 0.000 0.525 226 G N -0.989 107.945 108.800 0.224 0.000 2.650 226 G HA2 0.473 4.415 3.960 -0.030 0.000 0.214 226 G HA3 0.473 4.415 3.960 -0.030 0.000 0.214 226 G C 0.838 175.843 174.900 0.176 0.000 1.136 226 G CA 0.048 45.264 45.100 0.194 0.000 0.789 226 G HN 1.695 nan 8.290 nan 0.000 0.536 227 G N -0.521 108.404 108.800 0.209 0.000 2.621 227 G HA2 0.139 4.081 3.960 -0.030 0.000 0.355 227 G HA3 0.139 4.081 3.960 -0.030 0.000 0.355 227 G C 0.083 175.098 174.900 0.190 0.000 1.509 227 G CA -0.558 44.647 45.100 0.175 0.000 1.000 227 G HN -0.055 nan 8.290 nan 0.000 0.646 228 M N 0.940 120.665 119.600 0.209 0.000 2.371 228 M HA 0.357 4.819 4.480 -0.030 0.000 0.246 228 M C 1.051 177.426 176.300 0.123 0.000 1.103 228 M CA 0.827 56.240 55.300 0.189 0.000 1.010 228 M CB 0.136 32.870 32.600 0.223 0.000 1.457 228 M HN 1.758 nan 8.290 nan 0.000 0.486 229 G N 0.244 109.125 108.800 0.136 0.000 2.386 229 G HA2 0.532 4.474 3.960 -0.030 0.000 0.302 229 G HA3 0.532 4.474 3.960 -0.030 0.000 0.302 229 G C -2.100 172.929 174.900 0.214 0.000 1.629 229 G CA -0.317 44.835 45.100 0.088 0.000 0.917 229 G HN 0.366 nan 8.290 nan 0.000 0.676 230 A N 0.135 123.042 122.820 0.145 0.000 2.606 230 A HA 1.021 5.323 4.320 -0.030 0.000 0.293 230 A C -1.164 176.505 177.584 0.142 0.000 1.082 230 A CA -0.444 51.682 52.037 0.149 0.000 0.685 230 A CB 1.477 20.472 19.000 -0.008 0.000 1.284 230 A HN 2.293 nan 8.150 nan 0.000 0.408 231 Y N -1.072 119.270 120.300 0.069 0.000 2.609 231 Y HA 0.889 5.429 4.550 -0.017 0.000 0.342 231 Y C -0.347 175.584 175.900 0.052 0.000 1.058 231 Y CA -0.836 57.295 58.100 0.052 0.000 1.055 231 Y CB 1.498 40.002 38.460 0.072 0.000 1.292 231 Y HN 1.019 nan 8.280 nan 0.000 0.476 232 S N 2.852 118.638 115.700 0.143 0.000 2.536 232 S HA 0.687 5.139 4.470 -0.030 0.000 0.271 232 S C -3.192 171.512 174.600 0.173 0.000 1.134 232 S CA -1.489 56.741 58.200 0.050 0.000 0.897 232 S CB 2.058 65.234 63.200 -0.040 0.000 1.094 232 S HN 0.648 nan 8.310 nan 0.000 0.473 233 P HA 0.316 nan 4.420 nan 0.000 0.281 233 P C -0.882 176.519 177.300 0.167 0.000 1.281 233 P CA -0.369 62.750 63.100 0.032 0.000 0.811 233 P CB 1.005 32.684 31.700 -0.036 0.000 1.154 234 T N 0.472 115.050 114.554 0.040 0.000 2.779 234 T HA 0.365 4.697 4.350 -0.030 0.000 0.280 234 T C -1.609 173.122 174.700 0.051 0.000 0.987 234 T CA -2.499 59.661 62.100 0.101 0.000 0.966 234 T CB 0.615 69.386 68.868 -0.161 0.000 0.933 234 T HN 0.249 nan 8.240 nan 0.000 0.442 235 P HA 0.002 nan 4.420 nan 0.000 0.234 235 P C 1.473 178.559 177.300 -0.358 0.000 1.167 235 P CA 0.379 63.437 63.100 -0.071 0.000 0.763 235 P CB 0.091 31.811 31.700 0.033 0.000 0.835 236 V N 0.285 119.940 119.914 -0.431 0.000 2.594 236 V HA -0.125 3.977 4.120 -0.030 0.000 0.253 236 V C 1.765 177.707 176.094 -0.252 0.000 1.069 236 V CA 1.268 63.252 62.300 -0.527 0.000 1.082 236 V CB -0.694 30.953 31.823 -0.293 0.000 0.680 236 V HN 0.099 nan 8.190 nan 0.000 0.469 237 I N 2.668 123.153 120.570 -0.141 0.000 2.417 237 I HA 0.186 4.337 4.170 -0.030 0.000 0.283 237 I C 0.697 176.790 176.117 -0.040 0.000 1.121 237 I CA -0.176 61.083 61.300 -0.068 0.000 1.211 237 I CB -0.227 37.772 38.000 -0.001 0.000 1.492 237 I HN 0.478 nan 8.210 nan 0.000 0.522 238 N N 3.867 122.539 118.700 -0.047 0.000 2.285 238 N HA 0.088 4.810 4.740 -0.030 0.000 0.262 238 N C 0.503 176.013 175.510 0.000 0.000 1.299 238 N CA -0.558 52.487 53.050 -0.008 0.000 0.930 238 N CB 1.014 39.505 38.487 0.006 0.000 1.157 238 N HN 0.361 nan 8.380 nan 0.000 0.532 239 E N -0.123 120.086 120.200 0.016 0.000 2.058 239 E HA -0.234 4.098 4.350 -0.030 0.000 0.194 239 E C 1.669 178.276 176.600 0.011 0.000 0.997 239 E CA 1.197 57.610 56.400 0.021 0.000 0.801 239 E CB -0.037 29.680 29.700 0.028 0.000 0.746 239 E HN 0.638 nan 8.360 nan 0.000 0.450 240 E N 0.907 121.113 120.200 0.009 0.000 2.046 240 E HA -0.142 4.190 4.350 -0.030 0.000 0.190 240 E C 2.295 178.884 176.600 -0.018 0.000 0.982 240 E CA 0.849 57.250 56.400 0.002 0.000 0.800 240 E CB 0.111 29.817 29.700 0.009 0.000 0.756 240 E HN 0.060 nan 8.360 nan 0.000 0.449 241 V N 1.744 121.641 119.914 -0.029 0.000 2.317 241 V HA -0.308 3.794 4.120 -0.030 0.000 0.251 241 V C 2.568 178.597 176.094 -0.107 0.000 1.065 241 V CA 2.480 64.745 62.300 -0.059 0.000 1.049 241 V CB -0.750 31.035 31.823 -0.062 0.000 0.651 241 V HN 0.397 nan 8.190 nan 0.000 0.450 242 E N 0.328 120.469 120.200 -0.097 0.000 2.110 242 E HA -0.283 4.048 4.350 -0.030 0.000 0.193 242 E C 2.298 178.822 176.600 -0.128 0.000 0.988 242 E CA 1.659 57.963 56.400 -0.160 0.000 0.804 242 E CB -0.183 29.503 29.700 -0.023 0.000 0.745 242 E HN 0.617 nan 8.360 nan 0.000 0.458 243 K N 0.372 120.744 120.400 -0.048 0.000 2.057 243 K HA -0.162 4.140 4.320 -0.030 0.000 0.207 243 K C 2.249 178.828 176.600 -0.034 0.000 1.049 243 K CA 1.288 57.566 56.287 -0.014 0.000 0.931 243 K CB 0.013 32.516 32.500 0.005 0.000 0.714 243 K HN 0.051 nan 8.250 nan 0.000 0.440 244 R N 0.325 120.793 120.500 -0.054 0.000 2.092 244 R HA -0.048 4.274 4.340 -0.030 0.000 0.231 244 R C 2.393 178.642 176.300 -0.084 0.000 1.119 244 R CA 1.413 57.482 56.100 -0.053 0.000 0.970 244 R CB -0.311 29.961 30.300 -0.047 0.000 0.864 244 R HN 0.277 nan 8.270 nan 0.000 0.440 245 I N 0.616 121.088 120.570 -0.163 0.000 2.142 245 I HA -0.293 3.859 4.170 -0.030 0.000 0.240 245 I C 2.439 178.449 176.117 -0.178 0.000 1.078 245 I CA 1.473 62.632 61.300 -0.235 0.000 1.343 245 I CB -0.270 37.409 38.000 -0.536 0.000 1.046 245 I HN 0.137 nan 8.210 nan 0.000 0.405 246 R N 0.654 121.060 120.500 -0.157 0.000 2.081 246 R HA -0.173 4.149 4.340 -0.030 0.000 0.235 246 R C 2.127 178.423 176.300 -0.007 0.000 1.131 246 R CA 1.531 57.618 56.100 -0.021 0.000 0.960 246 R CB -0.320 30.065 30.300 0.142 0.000 0.856 246 R HN 0.516 nan 8.270 nan 0.000 0.436 247 E N 0.351 120.552 120.200 0.003 0.000 2.086 247 E HA -0.116 4.215 4.350 -0.030 0.000 0.190 247 E C 1.626 178.227 176.600 0.003 0.000 0.975 247 E CA 0.807 57.216 56.400 0.016 0.000 0.813 247 E CB 0.150 29.863 29.700 0.022 0.000 0.768 247 E HN 0.439 nan 8.360 nan 0.000 0.457 248 E N -0.049 120.146 120.200 -0.008 0.000 2.400 248 E HA 0.064 4.396 4.350 -0.030 0.000 0.195 248 E C 1.561 178.172 176.600 0.017 0.000 1.012 248 E CA 0.310 56.712 56.400 0.002 0.000 0.875 248 E CB 0.490 30.187 29.700 -0.004 0.000 0.859 248 E HN 0.226 nan 8.360 nan 0.000 0.498 249 I N -0.983 119.592 120.570 0.009 0.000 3.632 249 I HA -0.069 4.083 4.170 -0.030 0.000 0.246 249 I C 1.978 178.113 176.117 0.030 0.000 1.125 249 I CA 0.095 61.432 61.300 0.062 0.000 1.519 249 I CB -0.122 37.920 38.000 0.070 0.000 1.555 249 I HN -0.134 nan 8.210 nan 0.000 0.452 250 V N 1.371 121.254 119.914 -0.051 0.000 2.255 250 V HA -0.290 3.812 4.120 -0.030 0.000 0.247 250 V C 2.290 178.232 176.094 -0.252 0.000 1.051 250 V CA 2.192 64.372 62.300 -0.201 0.000 1.018 250 V CB -0.789 30.805 31.823 -0.382 0.000 0.641 250 V HN 0.403 nan 8.190 nan 0.000 0.445 251 E N -0.470 119.618 120.200 -0.185 0.000 2.150 251 E HA -0.162 4.170 4.350 -0.030 0.000 0.193 251 E C 2.444 179.012 176.600 -0.053 0.000 0.985 251 E CA 0.777 57.121 56.400 -0.093 0.000 0.814 251 E CB -0.132 29.572 29.700 0.006 0.000 0.752 251 E HN 0.522 nan 8.360 nan 0.000 0.466 252 R N 0.152 120.632 120.500 -0.033 0.000 2.153 252 R HA -0.031 4.291 4.340 -0.030 0.000 0.218 252 R C 2.294 178.566 176.300 -0.047 0.000 1.072 252 R CA 0.544 56.632 56.100 -0.019 0.000 0.990 252 R CB -0.007 30.308 30.300 0.025 0.000 0.889 252 R HN 0.042 nan 8.270 nan 0.000 0.452 253 V N 1.396 121.302 119.914 -0.014 0.000 2.358 253 V HA -0.220 3.882 4.120 -0.030 0.000 0.246 253 V C 2.242 178.310 176.094 -0.045 0.000 1.047 253 V CA 1.585 63.909 62.300 0.041 0.000 1.035 253 V CB -0.290 31.430 31.823 -0.171 0.000 0.658 253 V HN 0.267 nan 8.190 nan 0.000 0.452 254 I N 0.103 120.604 120.570 -0.115 0.000 2.163 254 I HA -0.289 3.863 4.170 -0.030 0.000 0.243 254 I C 2.605 178.673 176.117 -0.080 0.000 1.085 254 I CA 1.920 63.165 61.300 -0.091 0.000 1.347 254 I CB -0.400 37.570 38.000 -0.050 0.000 1.044 254 I HN 0.289 nan 8.210 nan 0.000 0.408 255 K N 1.524 121.862 120.400 -0.104 0.000 2.057 255 K HA -0.124 4.177 4.320 -0.030 0.000 0.207 255 K C 1.972 178.374 176.600 -0.329 0.000 1.049 255 K CA 1.813 58.018 56.287 -0.136 0.000 0.931 255 K CB -0.849 31.598 32.500 -0.088 0.000 0.714 255 K HN 0.293 nan 8.250 nan 0.000 0.440 256 G N 0.836 109.260 108.800 -0.626 0.000 2.421 256 G HA2 -0.213 3.728 3.960 -0.030 0.000 0.216 256 G HA3 -0.213 3.728 3.960 -0.030 0.000 0.216 256 G C 1.534 176.179 174.900 -0.426 0.000 1.171 256 G CA 1.044 45.252 45.100 -1.487 0.000 0.775 256 G HN 0.297 nan 8.290 nan 0.000 0.543 257 L N 0.165 121.379 121.223 -0.015 0.000 2.079 257 L HA -0.085 4.237 4.340 -0.030 0.000 0.210 257 L C 2.822 179.707 176.870 0.024 0.000 1.081 257 L CA 1.643 56.516 54.840 0.055 0.000 0.752 257 L CB -0.311 41.749 42.059 0.002 0.000 0.896 257 L HN 0.241 nan 8.230 nan 0.000 0.433 258 K N -0.094 120.291 120.400 -0.024 0.000 2.057 258 K HA -0.184 4.118 4.320 -0.030 0.000 0.207 258 K C 2.021 178.625 176.600 0.008 0.000 1.049 258 K CA 1.208 57.496 56.287 0.002 0.000 0.931 258 K CB 0.124 32.619 32.500 -0.008 0.000 0.714 258 K HN 0.182 nan 8.250 nan 0.000 0.440 259 E N 0.743 120.924 120.200 -0.031 0.000 2.150 259 E HA -0.142 4.190 4.350 -0.030 0.000 0.193 259 E C 1.751 178.410 176.600 0.098 0.000 0.985 259 E CA 0.873 57.299 56.400 0.044 0.000 0.814 259 E CB 0.067 29.829 29.700 0.104 0.000 0.752 259 E HN 0.349 nan 8.360 nan 0.000 0.466 260 E N -0.350 119.915 120.200 0.108 0.000 2.435 260 E HA 0.008 4.340 4.350 -0.030 0.000 0.195 260 E C 1.107 177.780 176.600 0.122 0.000 1.029 260 E CA 0.700 57.197 56.400 0.161 0.000 0.865 260 E CB 0.157 30.001 29.700 0.240 0.000 0.833 260 E HN 0.353 nan 8.360 nan 0.000 0.510 261 G N 1.758 110.613 108.800 0.092 0.000 2.147 261 G HA2 -0.277 3.665 3.960 -0.030 0.000 0.244 261 G HA3 -0.277 3.665 3.960 -0.030 0.000 0.244 261 G C 0.240 175.196 174.900 0.095 0.000 1.005 261 G CA 0.254 45.401 45.100 0.079 0.000 0.713 261 G HN 0.242 nan 8.290 nan 0.000 0.515 262 I N 0.443 121.080 120.570 0.111 0.000 2.331 262 I HA 0.356 4.508 4.170 -0.030 0.000 0.292 262 I C 0.320 176.528 176.117 0.152 0.000 0.998 262 I CA -1.272 60.098 61.300 0.116 0.000 1.267 262 I CB 1.043 39.109 38.000 0.109 0.000 1.386 262 I HN 0.131 nan 8.210 nan 0.000 0.476 263 Y N 8.081 128.384 120.300 0.004 0.000 2.336 263 Y HA 0.277 4.813 4.550 -0.023 0.000 0.335 263 Y C -1.407 174.495 175.900 0.002 0.000 1.046 263 Y CA -0.857 57.240 58.100 -0.005 0.000 1.198 263 Y CB 0.483 38.919 38.460 -0.041 0.000 1.182 263 Y HN 0.416 nan 8.280 nan 0.000 0.502 264 Y N 7.533 127.537 120.300 -0.494 0.000 2.350 264 Y HA 0.565 5.090 4.550 -0.043 0.000 0.338 264 Y C -0.878 174.597 175.900 -0.709 0.000 0.961 264 Y CA -0.948 56.821 58.100 -0.551 0.000 1.100 264 Y CB 0.874 39.156 38.460 -0.297 0.000 1.179 264 Y HN 0.718 nan 8.280 nan 0.000 0.454 265 R N 4.814 124.840 120.500 -0.790 0.000 2.515 265 R HA 0.722 5.044 4.340 -0.030 0.000 0.291 265 R C -0.991 174.853 176.300 -0.761 0.000 1.046 265 R CA -0.059 55.698 56.100 -0.572 0.000 0.914 265 R CB 1.354 31.280 30.300 -0.624 0.000 1.191 265 R HN 0.935 nan 8.270 nan 0.000 0.435 266 G N 2.503 110.907 108.800 -0.660 0.000 2.339 266 G HA2 0.077 4.019 3.960 -0.030 0.000 0.275 266 G HA3 0.077 4.019 3.960 -0.030 0.000 0.275 266 G C -1.646 173.060 174.900 -0.324 0.000 1.323 266 G CA -0.959 43.474 45.100 -1.112 0.000 0.927 266 G HN 0.268 nan 8.290 nan 0.000 0.486 267 F N -0.249 119.750 119.950 0.082 0.000 2.371 267 F HA 0.751 5.291 4.527 0.022 0.000 0.329 267 F C 0.439 176.382 175.800 0.238 0.000 1.107 267 F CA -0.666 57.473 58.000 0.231 0.000 1.137 267 F CB 1.724 40.864 39.000 0.234 0.000 1.214 267 F HN 0.384 nan 8.300 nan 0.000 0.536 268 L N 4.324 125.769 121.223 0.370 0.000 2.406 268 L HA 0.380 4.702 4.340 -0.030 0.000 0.270 268 L C -1.781 175.248 176.870 0.264 0.000 0.982 268 L CA -0.775 54.190 54.840 0.209 0.000 0.843 268 L CB 0.811 42.811 42.059 -0.099 0.000 1.225 268 L HN 0.483 nan 8.230 nan 0.000 0.412 269 Y N 5.320 125.713 120.300 0.154 0.000 2.369 269 Y HA 0.794 5.317 4.550 -0.045 0.000 0.337 269 Y C -0.555 175.455 175.900 0.183 0.000 0.961 269 Y CA -1.551 56.623 58.100 0.124 0.000 1.186 269 Y CB 1.128 39.630 38.460 0.069 0.000 1.139 269 Y HN 0.756 nan 8.280 nan 0.000 0.494 270 A N 4.915 127.912 122.820 0.294 0.000 2.269 270 A HA 0.617 4.919 4.320 -0.030 0.000 0.302 270 A C 0.493 178.082 177.584 0.009 0.000 1.266 270 A CA -0.162 51.954 52.037 0.132 0.000 0.894 270 A CB -0.264 18.898 19.000 0.269 0.000 1.147 270 A HN 1.150 nan 8.150 nan 0.000 0.537 271 G N 2.379 111.010 108.800 -0.281 0.000 2.351 271 G HA2 0.510 4.452 3.960 -0.030 0.000 0.287 271 G HA3 0.510 4.452 3.960 -0.030 0.000 0.287 271 G C -0.303 174.551 174.900 -0.078 0.000 1.159 271 G CA -0.230 44.788 45.100 -0.136 0.000 0.929 271 G HN 0.679 nan 8.290 nan 0.000 0.435 272 L N 1.699 122.924 121.223 0.004 0.000 2.303 272 L HA 0.699 5.020 4.340 -0.030 0.000 0.266 272 L C -0.185 176.662 176.870 -0.039 0.000 1.011 272 L CA -1.243 53.579 54.840 -0.030 0.000 0.818 272 L CB 2.356 44.413 42.059 -0.004 0.000 1.326 272 L HN 0.425 nan 8.230 nan 0.000 0.435 273 M N 2.641 122.206 119.600 -0.059 0.000 2.142 273 M HA 0.456 4.918 4.480 -0.030 0.000 0.299 273 M C -1.257 175.010 176.300 -0.055 0.000 0.960 273 M CA -0.332 54.928 55.300 -0.066 0.000 0.920 273 M CB 1.194 33.732 32.600 -0.103 0.000 1.541 273 M HN 0.227 nan 8.290 nan 0.000 0.429 274 I N 5.131 125.678 120.570 -0.039 0.000 2.294 274 I HA 0.226 4.378 4.170 -0.030 0.000 0.295 274 I C 0.605 176.712 176.117 -0.018 0.000 1.098 274 I CA -0.027 61.255 61.300 -0.029 0.000 1.277 274 I CB -0.318 37.668 38.000 -0.023 0.000 1.434 274 I HN 0.781 nan 8.210 nan 0.000 0.498 275 T N 2.709 117.248 114.554 -0.025 0.000 2.862 275 T HA 0.327 4.659 4.350 -0.030 0.000 0.276 275 T C 1.218 175.917 174.700 -0.002 0.000 0.974 275 T CA -0.787 61.301 62.100 -0.019 0.000 0.966 275 T CB 1.501 70.350 68.868 -0.032 0.000 1.072 275 T HN 0.670 nan 8.240 nan 0.000 0.538 276 K N -0.027 120.376 120.400 0.005 0.000 2.362 276 K HA -0.037 4.265 4.320 -0.030 0.000 0.200 276 K C 1.174 177.779 176.600 0.007 0.000 1.046 276 K CA 1.116 57.411 56.287 0.013 0.000 0.952 276 K CB -0.106 32.404 32.500 0.016 0.000 0.753 276 K HN 0.508 nan 8.250 nan 0.000 0.466 277 E N 0.716 120.916 120.200 0.000 0.000 2.442 277 E HA 0.158 4.490 4.350 -0.030 0.000 0.195 277 E C 0.489 177.086 176.600 -0.006 0.000 1.030 277 E CA 0.648 57.047 56.400 -0.001 0.000 0.869 277 E CB 0.917 30.615 29.700 -0.003 0.000 0.857 277 E HN 0.543 nan 8.360 nan 0.000 0.505 278 G N 0.430 109.225 108.800 -0.009 0.000 2.354 278 G HA2 -0.059 3.883 3.960 -0.030 0.000 0.582 278 G HA3 -0.059 3.883 3.960 -0.030 0.000 0.582 278 G C -2.913 171.971 174.900 -0.027 0.000 1.316 278 G CA -0.878 44.212 45.100 -0.016 0.000 0.995 278 G HN -0.103 nan 8.290 nan 0.000 0.573 279 P HA 0.357 nan 4.420 nan 0.000 0.276 279 P C -0.864 176.408 177.300 -0.047 0.000 1.230 279 P CA 0.284 63.355 63.100 -0.048 0.000 0.776 279 P CB 1.065 32.724 31.700 -0.067 0.000 0.888 280 K N 1.629 121.995 120.400 -0.056 0.000 2.422 280 K HA 0.413 4.715 4.320 -0.030 0.000 0.251 280 K C -0.787 175.753 176.600 -0.099 0.000 0.933 280 K CA -1.179 55.069 56.287 -0.065 0.000 0.798 280 K CB 2.394 34.859 32.500 -0.059 0.000 1.238 280 K HN 0.149 nan 8.250 nan 0.000 0.428 281 V N 4.914 124.744 119.914 -0.141 0.000 2.470 281 V HA 0.037 4.139 4.120 -0.030 0.000 0.276 281 V C 1.419 177.362 176.094 -0.252 0.000 1.040 281 V CA 0.062 62.207 62.300 -0.257 0.000 1.008 281 V CB 0.387 31.923 31.823 -0.478 0.000 0.990 281 V HN 0.746 nan 8.190 nan 0.000 0.477 282 L N 3.360 124.449 121.223 -0.224 0.000 2.127 282 L HA 0.199 4.521 4.340 -0.030 0.000 0.203 282 L C 0.998 177.733 176.870 -0.225 0.000 1.080 282 L CA 0.917 55.652 54.840 -0.174 0.000 0.768 282 L CB 0.098 42.085 42.059 -0.120 0.000 0.924 282 L HN 0.873 nan 8.230 nan 0.000 0.444 283 E N -1.108 118.899 120.200 -0.322 0.000 2.403 283 E HA 0.198 4.530 4.350 -0.030 0.000 0.280 283 E C -1.799 174.545 176.600 -0.426 0.000 1.101 283 E CA -0.638 55.556 56.400 -0.344 0.000 0.856 283 E CB 1.094 30.680 29.700 -0.191 0.000 1.303 283 E HN -0.222 nan 8.360 nan 0.000 0.441 284 F N 0.956 120.823 119.950 -0.138 0.000 2.425 284 F HA 0.498 4.998 4.527 -0.046 0.000 0.331 284 F C 0.492 176.185 175.800 -0.179 0.000 1.085 284 F CA -0.648 57.259 58.000 -0.155 0.000 1.028 284 F CB 1.451 40.401 39.000 -0.083 0.000 1.177 284 F HN 0.246 nan 8.300 nan 0.000 0.487 285 N N 1.459 120.167 118.700 0.013 0.000 2.461 285 N HA 0.243 4.965 4.740 -0.030 0.000 0.284 285 N C -0.378 175.215 175.510 0.138 0.000 1.049 285 N CA -0.323 52.727 53.050 0.001 0.000 0.889 285 N CB 2.538 40.941 38.487 -0.140 0.000 1.365 285 N HN 0.440 nan 8.380 nan 0.000 0.499 286 V N 0.233 120.227 119.914 0.134 0.000 3.226 286 V HA 0.348 4.450 4.120 -0.030 0.000 0.385 286 V C 0.003 176.208 176.094 0.185 0.000 1.268 286 V CA 0.024 62.434 62.300 0.183 0.000 1.443 286 V CB -1.696 30.177 31.823 0.082 0.000 1.290 286 V HN 0.672 nan 8.190 nan 0.000 0.490 287 R N -0.961 119.692 120.500 0.255 0.000 2.764 287 R HA 0.620 4.942 4.340 -0.030 0.000 0.276 287 R C -1.103 175.327 176.300 0.217 0.000 1.021 287 R CA -1.110 55.162 56.100 0.285 0.000 0.870 287 R CB 0.296 30.698 30.300 0.170 0.000 1.293 287 R HN 0.098 nan 8.270 nan 0.000 0.469 288 L N 0.743 121.950 121.223 -0.027 0.000 2.452 288 L HA 0.518 4.840 4.340 -0.030 0.000 0.267 288 L C 1.078 177.881 176.870 -0.111 0.000 1.188 288 L CA 0.151 54.848 54.840 -0.239 0.000 0.821 288 L CB 0.677 42.432 42.059 -0.507 0.000 1.102 288 L HN 0.893 nan 8.230 nan 0.000 0.470 289 G N 0.244 108.861 108.800 -0.305 0.000 2.537 289 G HA2 0.289 4.231 3.960 -0.030 0.000 0.273 289 G HA3 0.289 4.231 3.960 -0.030 0.000 0.273 289 G C -1.257 173.516 174.900 -0.211 0.000 1.189 289 G CA -0.176 44.744 45.100 -0.300 0.000 0.881 289 G HN 0.599 nan 8.290 nan 0.000 0.535 290 D N 0.092 120.433 120.400 -0.099 0.000 2.696 290 D HA 0.326 4.948 4.640 -0.030 0.000 0.251 290 D C -1.888 174.390 176.300 -0.036 0.000 1.188 290 D CA -1.876 52.074 54.000 -0.084 0.000 0.876 290 D CB 2.727 43.501 40.800 -0.043 0.000 1.334 290 D HN 0.115 nan 8.370 nan 0.000 0.540 291 P HA 0.104 nan 4.420 nan 0.000 0.255 291 P C 0.434 177.646 177.300 -0.146 0.000 1.301 291 P CA 0.148 63.196 63.100 -0.087 0.000 0.817 291 P CB 0.701 32.379 31.700 -0.036 0.000 1.259 292 E N 1.157 121.234 120.200 -0.204 0.000 2.118 292 E HA -0.158 4.174 4.350 -0.030 0.000 0.195 292 E C 2.288 178.720 176.600 -0.279 0.000 0.992 292 E CA 1.788 58.028 56.400 -0.268 0.000 0.804 292 E CB -0.868 28.581 29.700 -0.420 0.000 0.741 292 E HN 0.256 nan 8.360 nan 0.000 0.458 293 A N 0.589 123.226 122.820 -0.304 0.000 1.940 293 A HA -0.306 3.996 4.320 -0.030 0.000 0.219 293 A C 2.014 179.396 177.584 -0.338 0.000 1.176 293 A CA 1.695 53.533 52.037 -0.331 0.000 0.631 293 A CB -0.465 18.336 19.000 -0.332 0.000 0.814 293 A HN 0.148 nan 8.150 nan 0.000 0.446 294 Q N -0.160 119.438 119.800 -0.336 0.000 1.975 294 Q HA -0.118 4.204 4.340 -0.030 0.000 0.205 294 Q C -0.349 175.530 176.000 -0.202 0.000 0.990 294 Q CA 2.598 58.166 55.803 -0.391 0.000 0.845 294 Q CB -1.132 27.468 28.738 -0.231 0.000 0.913 294 Q HN 0.581 nan 8.270 nan 0.000 0.420 295 P HA -0.118 nan 4.420 nan 0.000 0.221 295 P C 0.990 178.237 177.300 -0.089 0.000 1.150 295 P CA 1.178 64.222 63.100 -0.093 0.000 0.800 295 P CB 0.045 31.710 31.700 -0.059 0.000 0.787 296 I N -0.233 120.249 120.570 -0.147 0.000 2.142 296 I HA -0.224 3.928 4.170 -0.030 0.000 0.240 296 I C 2.612 178.636 176.117 -0.155 0.000 1.078 296 I CA 1.380 62.584 61.300 -0.160 0.000 1.343 296 I CB -0.638 37.223 38.000 -0.231 0.000 1.046 296 I HN -0.168 nan 8.210 nan 0.000 0.405 297 L N -0.442 120.662 121.223 -0.198 0.000 2.201 297 L HA -0.182 4.140 4.340 -0.030 0.000 0.212 297 L C 2.508 179.447 176.870 0.114 0.000 1.105 297 L CA 1.054 55.787 54.840 -0.178 0.000 0.775 297 L CB -0.386 41.540 42.059 -0.221 0.000 0.913 297 L HN 0.320 nan 8.230 nan 0.000 0.440 298 M N -0.910 118.795 119.600 0.174 0.000 2.374 298 M HA -0.132 4.330 4.480 -0.030 0.000 0.264 298 M C 1.766 178.295 176.300 0.382 0.000 1.067 298 M CA 1.484 57.006 55.300 0.370 0.000 1.103 298 M CB -0.077 32.538 32.600 0.025 0.000 1.402 298 M HN 0.144 nan 8.290 nan 0.000 0.444 299 R N -0.356 120.251 120.500 0.179 0.000 2.362 299 R HA 0.209 4.531 4.340 -0.030 0.000 0.227 299 R C -0.265 176.067 176.300 0.053 0.000 0.905 299 R CA -0.021 56.164 56.100 0.141 0.000 1.067 299 R CB 0.489 30.835 30.300 0.077 0.000 1.078 299 R HN 0.109 nan 8.270 nan 0.000 0.516 300 V N 2.351 122.271 119.914 0.010 0.000 2.339 300 V HA 0.077 4.179 4.120 -0.030 0.000 0.261 300 V C 1.041 177.136 176.094 0.002 0.000 1.058 300 V CA 0.058 62.339 62.300 -0.031 0.000 0.897 300 V CB 1.143 32.871 31.823 -0.157 0.000 1.052 300 V HN 0.179 nan 8.190 nan 0.000 0.480 301 K N 2.944 123.353 120.400 0.015 0.000 2.057 301 K HA -0.067 4.235 4.320 -0.030 0.000 0.206 301 K C 1.099 177.703 176.600 0.006 0.000 1.050 301 K CA 0.909 57.200 56.287 0.006 0.000 0.935 301 K CB -0.043 32.459 32.500 0.003 0.000 0.715 301 K HN 0.823 nan 8.250 nan 0.000 0.439 302 N N 1.876 120.595 118.700 0.032 0.000 2.326 302 N HA -0.103 4.619 4.740 -0.030 0.000 0.239 302 N C -0.227 175.317 175.510 0.057 0.000 1.301 302 N CA -0.037 53.038 53.050 0.042 0.000 0.909 302 N CB 0.227 38.751 38.487 0.062 0.000 1.156 302 N HN -0.058 nan 8.380 nan 0.000 0.462 303 D N -0.014 120.410 120.400 0.040 0.000 2.349 303 D HA -0.056 4.566 4.640 -0.030 0.000 0.266 303 D C 0.343 176.702 176.300 0.099 0.000 1.293 303 D CA -0.254 53.768 54.000 0.037 0.000 0.926 303 D CB -0.289 40.510 40.800 -0.001 0.000 1.090 303 D HN 0.398 nan 8.370 nan 0.000 0.502 304 F N 4.345 124.265 119.950 -0.049 0.000 2.293 304 F HA -0.119 4.387 4.527 -0.036 0.000 0.300 304 F C 1.781 177.563 175.800 -0.030 0.000 1.086 304 F CA 0.483 58.464 58.000 -0.031 0.000 1.375 304 F CB -0.097 38.895 39.000 -0.012 0.000 1.045 304 F HN 0.438 nan 8.300 nan 0.000 0.516 305 L N 0.581 121.784 121.223 -0.033 0.000 2.056 305 L HA -0.149 4.173 4.340 -0.030 0.000 0.207 305 L C 2.331 179.070 176.870 -0.218 0.000 1.078 305 L CA 2.200 56.967 54.840 -0.123 0.000 0.749 305 L CB -1.194 40.844 42.059 -0.036 0.000 0.901 305 L HN 0.303 nan 8.230 nan 0.000 0.433 306 E N -1.269 118.845 120.200 -0.145 0.000 2.077 306 E HA -0.212 4.120 4.350 -0.030 0.000 0.193 306 E C 1.847 178.348 176.600 -0.164 0.000 0.989 306 E CA 1.698 58.011 56.400 -0.145 0.000 0.800 306 E CB -0.087 29.566 29.700 -0.078 0.000 0.746 306 E HN 0.568 nan 8.360 nan 0.000 0.452 307 T N 1.538 115.998 114.554 -0.157 0.000 2.684 307 T HA -0.144 4.188 4.350 -0.030 0.000 0.267 307 T C 1.881 176.434 174.700 -0.245 0.000 1.036 307 T CA 1.264 63.274 62.100 -0.151 0.000 1.148 307 T CB -0.189 68.623 68.868 -0.093 0.000 0.863 307 T HN 0.162 nan 8.240 nan 0.000 0.436 308 L N 0.255 121.193 121.223 -0.475 0.000 2.046 308 L HA -0.037 4.285 4.340 -0.030 0.000 0.208 308 L C 2.513 179.176 176.870 -0.345 0.000 1.077 308 L CA 1.103 55.618 54.840 -0.541 0.000 0.747 308 L CB -0.575 41.093 42.059 -0.652 0.000 0.896 308 L HN 0.259 nan 8.230 nan 0.000 0.432 309 L N -0.424 120.508 121.223 -0.484 0.000 2.046 309 L HA -0.239 4.083 4.340 -0.030 0.000 0.208 309 L C 2.162 178.928 176.870 -0.175 0.000 1.077 309 L CA 1.706 56.220 54.840 -0.543 0.000 0.747 309 L CB -0.622 41.109 42.059 -0.548 0.000 0.896 309 L HN 0.366 nan 8.230 nan 0.000 0.432 310 N N -0.687 117.945 118.700 -0.113 0.000 2.106 310 N HA -0.206 4.516 4.740 -0.030 0.000 0.188 310 N C 1.821 177.351 175.510 0.034 0.000 1.029 310 N CA 0.958 53.989 53.050 -0.032 0.000 0.848 310 N CB -0.126 38.342 38.487 -0.031 0.000 1.007 310 N HN 0.118 nan 8.380 nan 0.000 0.423 311 F N 1.016 120.926 119.950 -0.067 0.000 2.171 311 F HA -0.198 4.314 4.527 -0.025 0.000 0.300 311 F C 2.194 178.055 175.800 0.101 0.000 1.090 311 F CA 1.080 59.077 58.000 -0.005 0.000 1.293 311 F CB -0.481 38.500 39.000 -0.032 0.000 1.013 311 F HN 0.083 nan 8.300 nan 0.000 0.486 312 Y N 1.862 122.211 120.300 0.082 0.000 2.151 312 Y HA -0.268 4.261 4.550 -0.034 0.000 0.284 312 Y C 2.013 177.919 175.900 0.011 0.000 1.166 312 Y CA 2.064 60.260 58.100 0.159 0.000 1.163 312 Y CB -0.664 37.944 38.460 0.246 0.000 0.974 312 Y HN 0.385 nan 8.280 nan 0.000 0.511 313 E N -0.688 119.526 120.200 0.024 0.000 2.370 313 E HA 0.281 4.613 4.350 -0.030 0.000 0.194 313 E C 1.150 177.667 176.600 -0.138 0.000 1.057 313 E CA 0.323 56.678 56.400 -0.075 0.000 1.011 313 E CB -0.122 29.613 29.700 0.059 0.000 1.132 313 E HN 0.465 nan 8.360 nan 0.000 0.450 314 G N 1.427 110.087 108.800 -0.233 0.000 2.143 314 G HA2 -0.257 3.685 3.960 -0.030 0.000 0.248 314 G HA3 -0.257 3.685 3.960 -0.030 0.000 0.248 314 G C 0.012 174.816 174.900 -0.160 0.000 0.991 314 G CA 0.047 45.005 45.100 -0.237 0.000 0.689 314 G HN 0.160 nan 8.290 nan 0.000 0.522 315 K N 0.776 121.105 120.400 -0.118 0.000 2.144 315 K HA 0.314 4.616 4.320 -0.030 0.000 0.270 315 K C 0.127 176.701 176.600 -0.044 0.000 1.005 315 K CA -0.673 55.575 56.287 -0.064 0.000 0.932 315 K CB 1.007 33.484 32.500 -0.040 0.000 1.021 315 K HN 0.299 nan 8.250 nan 0.000 0.462 316 D N 1.601 121.971 120.400 -0.049 0.000 2.372 316 D HA 0.187 4.809 4.640 -0.030 0.000 0.243 316 D C -0.635 175.575 176.300 -0.149 0.000 1.121 316 D CA -0.138 53.811 54.000 -0.084 0.000 0.898 316 D CB 0.926 41.664 40.800 -0.104 0.000 1.202 316 D HN 0.227 nan 8.370 nan 0.000 0.428 317 V N 1.000 120.778 119.914 -0.226 0.000 3.078 317 V HA 0.560 4.662 4.120 -0.030 0.000 0.311 317 V C -1.208 174.604 176.094 -0.469 0.000 1.138 317 V CA -0.783 61.371 62.300 -0.244 0.000 1.007 317 V CB 2.368 34.177 31.823 -0.022 0.000 1.045 317 V HN 0.628 nan 8.190 nan 0.000 0.432 318 H N 3.556 122.648 119.070 0.037 0.000 2.906 318 H HA 0.520 5.057 4.556 -0.030 0.000 0.324 318 H C -0.873 174.470 175.328 0.026 0.000 0.973 318 H CA -0.685 55.377 56.048 0.024 0.000 1.321 318 H CB 1.781 31.553 29.762 0.017 0.000 1.535 318 H HN 0.561 nan 8.280 nan 0.000 0.518 319 I N 3.104 123.747 120.570 0.122 0.000 2.471 319 I HA 0.040 4.192 4.170 -0.030 0.000 0.286 319 I C 0.642 176.804 176.117 0.074 0.000 1.079 319 I CA -0.042 61.310 61.300 0.088 0.000 1.398 319 I CB 0.111 38.147 38.000 0.060 0.000 1.403 319 I HN 0.300 nan 8.210 nan 0.000 0.530 320 K N 6.427 126.863 120.400 0.060 0.000 2.292 320 K HA 0.365 4.667 4.320 -0.030 0.000 0.270 320 K C -0.263 176.350 176.600 0.022 0.000 1.062 320 K CA -0.420 55.889 56.287 0.037 0.000 0.916 320 K CB 1.223 33.743 32.500 0.032 0.000 1.166 320 K HN 0.475 nan 8.250 nan 0.000 0.458 321 E N 2.021 122.229 120.200 0.012 0.000 2.283 321 E HA 0.012 4.344 4.350 -0.030 0.000 0.278 321 E C -0.564 176.036 176.600 0.000 0.000 1.027 321 E CA -0.547 55.855 56.400 0.004 0.000 0.843 321 E CB 1.003 30.699 29.700 -0.007 0.000 1.062 321 E HN 0.420 nan 8.360 nan 0.000 0.401 322 D N 2.355 122.763 120.400 0.014 0.000 2.455 322 D HA -0.094 4.528 4.640 -0.030 0.000 0.241 322 D C 0.646 176.942 176.300 -0.007 0.000 1.138 322 D CA 0.484 54.492 54.000 0.012 0.000 0.877 322 D CB 1.017 41.855 40.800 0.063 0.000 1.187 322 D HN 0.565 nan 8.370 nan 0.000 0.451 323 E N 3.002 123.191 120.200 -0.019 0.000 2.347 323 E HA -0.083 4.249 4.350 -0.030 0.000 0.196 323 E C 0.172 176.750 176.600 -0.037 0.000 1.008 323 E CA 0.318 56.698 56.400 -0.034 0.000 0.852 323 E CB 0.396 30.086 29.700 -0.017 0.000 0.783 323 E HN 0.355 nan 8.360 nan 0.000 0.505 324 R N -0.220 120.293 120.500 0.021 0.000 2.531 324 R HA 0.207 4.529 4.340 -0.030 0.000 0.273 324 R C -0.598 175.779 176.300 0.128 0.000 1.070 324 R CA -0.436 55.732 56.100 0.114 0.000 1.112 324 R CB 0.543 30.948 30.300 0.175 0.000 1.049 324 R HN 0.051 nan 8.270 nan 0.000 0.508 325 Y N 0.023 120.422 120.300 0.165 0.000 2.300 325 Y HA 0.377 4.907 4.550 -0.034 0.000 0.328 325 Y C 0.423 176.417 175.900 0.157 0.000 1.270 325 Y CA 0.015 58.205 58.100 0.150 0.000 1.352 325 Y CB 1.357 39.890 38.460 0.121 0.000 1.286 325 Y HN 0.583 nan 8.280 nan 0.000 0.536 326 A N 3.327 126.307 122.820 0.267 0.000 2.398 326 A HA 0.703 5.005 4.320 -0.030 0.000 0.301 326 A C -1.884 175.755 177.584 0.091 0.000 1.041 326 A CA -0.620 51.448 52.037 0.052 0.000 0.711 326 A CB 1.026 19.993 19.000 -0.055 0.000 1.240 326 A HN 0.751 nan 8.150 nan 0.000 0.420 327 L N 1.913 123.142 121.223 0.009 0.000 2.408 327 L HA 0.726 5.048 4.340 -0.030 0.000 0.268 327 L C -1.645 175.187 176.870 -0.063 0.000 0.986 327 L CA -0.456 54.409 54.840 0.042 0.000 0.820 327 L CB 2.135 44.219 42.059 0.042 0.000 1.303 327 L HN 0.748 nan 8.230 nan 0.000 0.411 328 D N 3.604 123.979 120.400 -0.041 0.000 2.502 328 D HA 0.444 5.066 4.640 -0.030 0.000 0.249 328 D C -1.479 174.758 176.300 -0.105 0.000 1.092 328 D CA -0.220 53.727 54.000 -0.089 0.000 0.839 328 D CB 2.226 42.997 40.800 -0.048 0.000 1.264 328 D HN 0.206 nan 8.370 nan 0.000 0.511 329 V N 4.058 123.859 119.914 -0.189 0.000 2.370 329 V HA 0.346 4.448 4.120 -0.030 0.000 0.283 329 V C 0.231 176.249 176.094 -0.127 0.000 1.023 329 V CA -0.901 61.279 62.300 -0.200 0.000 0.857 329 V CB 1.634 33.201 31.823 -0.427 0.000 0.985 329 V HN 0.460 nan 8.190 nan 0.000 0.443 330 V N 6.454 126.345 119.914 -0.038 0.000 2.498 330 V HA 0.309 4.411 4.120 -0.030 0.000 0.279 330 V C -0.139 175.981 176.094 0.043 0.000 1.048 330 V CA -0.407 61.892 62.300 -0.002 0.000 0.967 330 V CB 1.359 33.202 31.823 0.033 0.000 0.988 330 V HN 0.534 nan 8.190 nan 0.000 0.473 331 L N 5.214 126.470 121.223 0.055 0.000 2.265 331 L HA 0.726 5.048 4.340 -0.030 0.000 0.289 331 L C 0.391 177.408 176.870 0.245 0.000 1.033 331 L CA 0.255 55.194 54.840 0.166 0.000 0.814 331 L CB 1.075 43.251 42.059 0.195 0.000 1.203 331 L HN 0.789 nan 8.230 nan 0.000 0.423 332 A N 2.322 125.309 122.820 0.278 0.000 2.322 332 A HA 0.816 5.118 4.320 -0.030 0.000 0.327 332 A C -0.053 177.779 177.584 0.413 0.000 1.134 332 A CA -0.527 51.641 52.037 0.218 0.000 0.831 332 A CB 0.962 20.061 19.000 0.166 0.000 1.288 332 A HN 0.545 nan 8.150 nan 0.000 0.472 333 S N 0.252 116.120 115.700 0.280 0.000 2.549 333 S HA 0.259 4.711 4.470 -0.030 0.000 0.279 333 S C 0.627 175.397 174.600 0.282 0.000 1.321 333 S CA -0.333 58.047 58.200 0.301 0.000 1.054 333 S CB 0.271 63.542 63.200 0.118 0.000 0.899 333 S HN 0.654 nan 8.310 nan 0.000 0.497 334 R N 1.337 121.983 120.500 0.243 0.000 2.583 334 R HA 0.247 4.569 4.340 -0.030 0.000 0.274 334 R C 1.392 177.779 176.300 0.145 0.000 0.998 334 R CA 1.419 57.615 56.100 0.160 0.000 1.081 334 R CB -0.317 30.055 30.300 0.120 0.000 0.940 334 R HN 0.923 nan 8.270 nan 0.000 0.413 335 G N 2.394 111.261 108.800 0.112 0.000 2.308 335 G HA2 -0.336 3.606 3.960 -0.030 0.000 0.221 335 G HA3 -0.336 3.606 3.960 -0.030 0.000 0.221 335 G C -0.332 174.645 174.900 0.129 0.000 1.032 335 G CA 0.152 45.312 45.100 0.100 0.000 0.623 335 G HN 0.688 nan 8.290 nan 0.000 0.506 336 Y N 4.600 124.935 120.300 0.058 0.000 2.597 336 Y HA 0.414 4.939 4.550 -0.041 0.000 0.336 336 Y C -0.568 175.362 175.900 0.050 0.000 1.216 336 Y CA -0.587 57.553 58.100 0.066 0.000 1.463 336 Y CB 1.118 39.637 38.460 0.097 0.000 1.303 336 Y HN 0.099 nan 8.280 nan 0.000 0.576 337 P HA 0.024 nan 4.420 nan 0.000 0.249 337 P C -0.507 176.676 177.300 -0.195 0.000 1.229 337 P CA 0.596 63.241 63.100 -0.757 0.000 0.788 337 P CB 0.518 31.780 31.700 -0.729 0.000 1.072 338 E N 0.648 120.806 120.200 -0.069 0.000 2.869 338 E HA 0.204 4.535 4.350 -0.030 0.000 0.258 338 E C 0.252 176.888 176.600 0.060 0.000 1.354 338 E CA -0.666 55.739 56.400 0.009 0.000 1.065 338 E CB 0.198 29.902 29.700 0.008 0.000 1.215 338 E HN -0.136 nan 8.360 nan 0.000 0.659 339 K N 2.467 122.905 120.400 0.063 0.000 2.437 339 K HA 0.002 4.304 4.320 -0.030 0.000 0.277 339 K C -2.117 174.541 176.600 0.095 0.000 1.073 339 K CA -0.896 55.437 56.287 0.077 0.000 1.105 339 K CB 0.039 32.573 32.500 0.058 0.000 0.881 339 K HN 0.228 nan 8.250 nan 0.000 0.475 340 P HA 0.095 nan 4.420 nan 0.000 0.282 340 P C -1.063 176.291 177.300 0.089 0.000 1.249 340 P CA -0.416 62.762 63.100 0.131 0.000 0.806 340 P CB 1.145 32.939 31.700 0.157 0.000 0.984 341 E N 1.195 121.450 120.200 0.091 0.000 2.343 341 E HA 0.351 4.683 4.350 -0.030 0.000 0.269 341 E C -0.317 176.315 176.600 0.054 0.000 1.047 341 E CA -0.252 56.191 56.400 0.072 0.000 0.874 341 E CB 0.657 30.408 29.700 0.086 0.000 1.033 341 E HN 0.578 nan 8.360 nan 0.000 0.409 342 T N -0.505 114.068 114.554 0.033 0.000 2.778 342 T HA 0.588 4.919 4.350 -0.030 0.000 0.293 342 T C 0.690 175.390 174.700 0.000 0.000 1.144 342 T CA -0.262 61.838 62.100 0.001 0.000 1.010 342 T CB 1.316 70.180 68.868 -0.005 0.000 1.325 342 T HN 0.764 nan 8.240 nan 0.000 0.515 343 G N 0.728 109.515 108.800 -0.021 0.000 2.136 343 G HA2 -0.164 3.778 3.960 -0.030 0.000 0.242 343 G HA3 -0.164 3.778 3.960 -0.030 0.000 0.242 343 G C -0.153 174.736 174.900 -0.017 0.000 0.989 343 G CA 0.019 45.109 45.100 -0.015 0.000 0.682 343 G HN 0.748 nan 8.290 nan 0.000 0.522 344 K N 0.318 120.708 120.400 -0.016 0.000 2.172 344 K HA 0.541 4.843 4.320 -0.030 0.000 0.276 344 K C 0.868 177.469 176.600 0.001 0.000 1.013 344 K CA -0.878 55.425 56.287 0.028 0.000 0.913 344 K CB 1.416 33.991 32.500 0.125 0.000 1.055 344 K HN 0.311 nan 8.250 nan 0.000 0.461 345 I N 3.613 124.187 120.570 0.007 0.000 2.556 345 I HA 0.047 4.199 4.170 -0.030 0.000 0.284 345 I C 0.466 176.589 176.117 0.010 0.000 1.114 345 I CA -0.066 61.195 61.300 -0.065 0.000 1.418 345 I CB 0.296 38.165 38.000 -0.218 0.000 1.394 345 I HN 0.294 nan 8.210 nan 0.000 0.552 346 I N 6.628 127.177 120.570 -0.035 0.000 2.315 346 I HA 0.234 4.386 4.170 -0.030 0.000 0.291 346 I C -0.343 175.766 176.117 -0.014 0.000 1.006 346 I CA -0.415 60.934 61.300 0.081 0.000 1.265 346 I CB 0.558 38.568 38.000 0.016 0.000 1.387 346 I HN 0.521 nan 8.210 nan 0.000 0.475 347 H N 3.192 122.357 119.070 0.159 0.000 2.567 347 H HA 0.602 5.139 4.556 -0.031 0.000 0.345 347 H C 0.919 176.332 175.328 0.142 0.000 1.169 347 H CA -0.037 56.094 56.048 0.139 0.000 1.227 347 H CB 1.755 31.606 29.762 0.148 0.000 1.607 347 H HN 0.775 nan 8.280 nan 0.000 0.534 348 G N 0.510 109.449 108.800 0.232 0.000 2.176 348 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.253 348 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.253 348 G C 1.083 176.064 174.900 0.134 0.000 0.979 348 G CA 0.464 45.722 45.100 0.264 0.000 0.641 348 G HN 0.567 nan 8.290 nan 0.000 0.530 349 L N 0.319 121.575 121.223 0.054 0.000 2.079 349 L HA -0.052 4.270 4.340 -0.030 0.000 0.210 349 L C 2.469 179.338 176.870 -0.001 0.000 1.081 349 L CA 1.833 56.695 54.840 0.037 0.000 0.752 349 L CB -0.378 41.711 42.059 0.050 0.000 0.896 349 L HN 0.166 nan 8.230 nan 0.000 0.433 350 D N -0.953 119.392 120.400 -0.092 0.000 2.178 350 D HA -0.172 4.450 4.640 -0.030 0.000 0.202 350 D C 2.074 178.328 176.300 -0.076 0.000 0.974 350 D CA 1.199 55.127 54.000 -0.120 0.000 0.841 350 D CB -0.106 40.572 40.800 -0.205 0.000 0.953 350 D HN 0.307 nan 8.370 nan 0.000 0.478 351 Y N 0.642 120.947 120.300 0.008 0.000 2.145 351 Y HA -0.099 4.432 4.550 -0.031 0.000 0.286 351 Y C 2.286 178.140 175.900 -0.076 0.000 1.145 351 Y CA 0.409 58.486 58.100 -0.039 0.000 1.148 351 Y CB -0.707 37.744 38.460 -0.015 0.000 0.981 351 Y HN -0.074 nan 8.280 nan 0.000 0.507 352 L N 0.140 121.437 121.223 0.123 0.000 2.201 352 L HA -0.151 4.170 4.340 -0.030 0.000 0.212 352 L C 2.098 178.962 176.870 -0.011 0.000 1.105 352 L CA 1.494 56.350 54.840 0.027 0.000 0.775 352 L CB -0.723 41.344 42.059 0.014 0.000 0.913 352 L HN 0.094 nan 8.230 nan 0.000 0.440 353 K N -1.073 119.326 120.400 -0.001 0.000 2.209 353 K HA -0.057 4.245 4.320 -0.030 0.000 0.204 353 K C 1.806 178.403 176.600 -0.004 0.000 1.048 353 K CA 1.311 57.593 56.287 -0.009 0.000 0.940 353 K CB -0.084 32.415 32.500 -0.001 0.000 0.729 353 K HN 0.212 nan 8.250 nan 0.000 0.451 354 S N 0.365 116.065 115.700 -0.001 0.000 2.575 354 S HA 0.172 4.624 4.470 -0.030 0.000 0.215 354 S C 0.473 175.061 174.600 -0.020 0.000 0.966 354 S CA -0.010 58.188 58.200 -0.004 0.000 0.911 354 S CB 0.166 63.369 63.200 0.005 0.000 0.780 354 S HN 0.193 nan 8.310 nan 0.000 0.514 355 M N 2.855 122.435 119.600 -0.034 0.000 2.185 355 M HA 0.148 4.610 4.480 -0.030 0.000 0.357 355 M C 0.377 176.665 176.300 -0.019 0.000 1.260 355 M CA -0.104 55.166 55.300 -0.049 0.000 1.124 355 M CB 0.609 33.166 32.600 -0.071 0.000 1.600 355 M HN 0.252 nan 8.290 nan 0.000 0.467 356 E N 2.090 122.285 120.200 -0.008 0.000 2.366 356 E HA 0.065 4.397 4.350 -0.030 0.000 0.266 356 E C -0.575 176.051 176.600 0.043 0.000 1.051 356 E CA -0.715 55.696 56.400 0.019 0.000 0.884 356 E CB 0.545 30.255 29.700 0.016 0.000 1.006 356 E HN 0.664 nan 8.360 nan 0.000 0.417 357 D N 0.020 120.476 120.400 0.093 0.000 2.811 357 D HA -0.146 4.476 4.640 -0.030 0.000 0.231 357 D C -0.915 175.455 176.300 0.117 0.000 1.157 357 D CA 0.796 54.914 54.000 0.196 0.000 0.716 357 D CB -1.254 39.661 40.800 0.191 0.000 1.077 357 D HN 0.240 nan 8.370 nan 0.000 0.428 358 V N 0.096 120.025 119.914 0.025 0.000 2.680 358 V HA 0.645 4.747 4.120 -0.030 0.000 0.309 358 V C 0.370 176.360 176.094 -0.174 0.000 1.052 358 V CA -0.763 61.484 62.300 -0.089 0.000 0.908 358 V CB 2.768 34.539 31.823 -0.085 0.000 1.001 358 V HN -0.069 nan 8.190 nan 0.000 0.431 359 V N 4.467 124.170 119.914 -0.352 0.000 2.686 359 V HA 0.530 4.632 4.120 -0.030 0.000 0.306 359 V C -0.696 174.938 176.094 -0.767 0.000 1.065 359 V CA -0.643 61.280 62.300 -0.628 0.000 0.894 359 V CB 2.196 33.468 31.823 -0.920 0.000 1.004 359 V HN 0.568 nan 8.190 nan 0.000 0.424 360 V N 4.821 124.288 119.914 -0.745 0.000 2.409 360 V HA 0.553 4.655 4.120 -0.030 0.000 0.291 360 V C -0.956 174.745 176.094 -0.655 0.000 1.020 360 V CA -0.403 61.567 62.300 -0.551 0.000 0.848 360 V CB 1.450 33.136 31.823 -0.228 0.000 0.990 360 V HN 0.665 nan 8.190 nan 0.000 0.430 361 F N 3.257 123.059 119.950 -0.247 0.000 2.411 361 F HA 0.559 5.081 4.527 -0.008 0.000 0.352 361 F C 0.553 176.434 175.800 0.135 0.000 1.123 361 F CA -0.775 57.099 58.000 -0.209 0.000 1.044 361 F CB 0.796 39.605 39.000 -0.318 0.000 1.135 361 F HN 0.492 nan 8.300 nan 0.000 0.461 362 H N 1.041 120.372 119.070 0.436 0.000 2.615 362 H HA 0.554 5.090 4.556 -0.034 0.000 0.363 362 H C 0.443 175.784 175.328 0.022 0.000 1.148 362 H CA 0.262 56.375 56.048 0.109 0.000 1.401 362 H CB 1.289 31.018 29.762 -0.054 0.000 1.461 362 H HN 0.714 nan 8.280 nan 0.000 0.588 363 A N 1.635 124.471 122.820 0.027 0.000 2.018 363 A HA 0.381 4.683 4.320 -0.030 0.000 0.201 363 A C 1.230 178.764 177.584 -0.083 0.000 1.892 363 A CA 0.554 52.573 52.037 -0.030 0.000 0.962 363 A CB -0.230 18.732 19.000 -0.062 0.000 1.195 363 A HN 0.689 nan 8.150 nan 0.000 0.615 364 G N 1.387 110.116 108.800 -0.118 0.000 4.487 364 G HA2 0.487 4.428 3.960 -0.030 0.000 0.339 364 G HA3 0.487 4.428 3.960 -0.030 0.000 0.339 364 G C -0.273 174.532 174.900 -0.158 0.000 1.482 364 G CA 0.552 45.573 45.100 -0.131 0.000 1.069 364 G HN 0.807 nan 8.290 nan 0.000 0.515 365 T N -1.623 112.844 114.554 -0.145 0.000 2.900 365 T HA 0.818 5.150 4.350 -0.030 0.000 0.295 365 T C -0.439 174.182 174.700 -0.133 0.000 1.044 365 T CA -0.848 61.177 62.100 -0.125 0.000 0.995 365 T CB 2.861 71.705 68.868 -0.039 0.000 1.072 365 T HN 0.626 nan 8.240 nan 0.000 0.473 366 K N 0.436 120.813 120.400 -0.038 0.000 2.318 366 K HA 0.731 5.033 4.320 -0.030 0.000 0.265 366 K C -1.315 175.371 176.600 0.145 0.000 1.055 366 K CA -1.330 55.008 56.287 0.085 0.000 0.896 366 K CB 1.315 33.904 32.500 0.147 0.000 1.479 366 K HN 0.321 nan 8.250 nan 0.000 0.449 367 K N 0.921 121.470 120.400 0.249 0.000 2.156 367 K HA 0.306 4.608 4.320 -0.030 0.000 0.254 367 K C -1.082 175.604 176.600 0.143 0.000 0.950 367 K CA -0.520 55.880 56.287 0.188 0.000 0.849 367 K CB 1.701 34.326 32.500 0.208 0.000 1.100 367 K HN 0.681 nan 8.250 nan 0.000 0.434 368 E N 0.910 121.199 120.200 0.148 0.000 2.731 368 E HA 0.298 4.630 4.350 -0.030 0.000 0.248 368 E C 0.003 176.723 176.600 0.201 0.000 1.084 368 E CA -0.257 56.231 56.400 0.146 0.000 0.776 368 E CB 0.752 30.529 29.700 0.128 0.000 1.404 368 E HN 0.877 nan 8.360 nan 0.000 0.395 369 G N 3.169 112.044 108.800 0.125 0.000 2.536 369 G HA2 -0.391 3.551 3.960 -0.030 0.000 0.280 369 G HA3 -0.391 3.551 3.960 -0.030 0.000 0.280 369 G C 0.508 175.422 174.900 0.024 0.000 1.152 369 G CA 0.350 45.504 45.100 0.090 0.000 0.970 369 G HN 0.601 nan 8.290 nan 0.000 0.549 370 N N 0.105 118.742 118.700 -0.105 0.000 2.336 370 N HA 0.289 5.011 4.740 -0.030 0.000 0.189 370 N C 0.020 175.356 175.510 -0.289 0.000 1.113 370 N CA -0.205 52.708 53.050 -0.229 0.000 0.858 370 N CB 0.149 38.427 38.487 -0.348 0.000 0.970 370 N HN 0.251 nan 8.380 nan 0.000 0.471 371 F N 0.773 120.717 119.950 -0.010 0.000 2.375 371 F HA 0.244 4.752 4.527 -0.031 0.000 0.333 371 F C 0.889 176.679 175.800 -0.017 0.000 1.104 371 F CA -0.433 57.548 58.000 -0.032 0.000 1.149 371 F CB 1.091 40.065 39.000 -0.043 0.000 1.190 371 F HN -0.275 nan 8.300 nan 0.000 0.533 372 T N 3.215 117.870 114.554 0.168 0.000 2.767 372 T HA 0.577 4.909 4.350 -0.030 0.000 0.284 372 T C -0.492 174.235 174.700 0.045 0.000 0.973 372 T CA -0.620 61.536 62.100 0.093 0.000 0.996 372 T CB 0.921 69.833 68.868 0.073 0.000 0.927 372 T HN 0.503 nan 8.240 nan 0.000 0.456 373 V N 0.904 120.828 119.914 0.017 0.000 2.960 373 V HA 0.870 4.972 4.120 -0.030 0.000 0.315 373 V C 0.338 176.366 176.094 -0.110 0.000 1.087 373 V CA -1.232 61.043 62.300 -0.042 0.000 0.982 373 V CB 1.494 33.309 31.823 -0.014 0.000 1.039 373 V HN 0.897 nan 8.190 nan 0.000 0.437 374 T N 0.433 114.876 114.554 -0.185 0.000 2.918 374 T HA 0.480 4.812 4.350 -0.030 0.000 0.302 374 T C 0.739 175.357 174.700 -0.136 0.000 1.045 374 T CA 0.256 62.199 62.100 -0.261 0.000 1.114 374 T CB 1.077 69.713 68.868 -0.386 0.000 0.965 374 T HN 1.837 nan 8.240 nan 0.000 0.540 375 S N 0.211 115.837 115.700 -0.124 0.000 2.911 375 S HA 0.548 5.000 4.470 -0.030 0.000 0.261 375 S C 0.577 175.147 174.600 -0.050 0.000 1.021 375 S CA -0.226 57.938 58.200 -0.059 0.000 1.222 375 S CB 0.215 63.396 63.200 -0.031 0.000 1.171 375 S HN 1.324 nan 8.310 nan 0.000 0.669 376 G N -0.016 108.735 108.800 -0.081 0.000 2.682 376 G HA2 0.570 4.512 3.960 -0.030 0.000 0.303 376 G HA3 0.570 4.512 3.960 -0.030 0.000 0.303 376 G C 0.554 175.407 174.900 -0.078 0.000 1.341 376 G CA -0.008 45.059 45.100 -0.056 0.000 0.784 376 G HN 0.321 nan 8.290 nan 0.000 0.497 377 G N -0.529 108.228 108.800 -0.071 0.000 2.524 377 G HA2 0.020 3.962 3.960 -0.030 0.000 0.215 377 G HA3 0.020 3.962 3.960 -0.030 0.000 0.215 377 G C 0.731 175.317 174.900 -0.522 0.000 1.239 377 G CA 0.299 45.288 45.100 -0.185 0.000 0.798 377 G HN 0.576 nan 8.290 nan 0.000 0.557 378 R N -0.105 120.042 120.500 -0.589 0.000 2.308 378 R HA 0.415 4.737 4.340 -0.030 0.000 0.305 378 R C 0.470 176.631 176.300 -0.231 0.000 1.053 378 R CA -0.485 55.359 56.100 -0.426 0.000 0.957 378 R CB 2.013 32.108 30.300 -0.341 0.000 1.022 378 R HN 0.145 nan 8.270 nan 0.000 0.461 379 V N 3.611 123.420 119.914 -0.175 0.000 2.743 379 V HA 0.175 4.276 4.120 -0.030 0.000 0.237 379 V C 0.521 176.507 176.094 -0.181 0.000 1.113 379 V CA 0.642 62.807 62.300 -0.225 0.000 1.141 379 V CB 0.150 31.709 31.823 -0.440 0.000 0.873 379 V HN 0.513 nan 8.190 nan 0.000 0.486 380 L N 0.444 121.610 121.223 -0.096 0.000 2.371 380 L HA 0.566 4.887 4.340 -0.030 0.000 0.262 380 L C -0.968 175.863 176.870 -0.065 0.000 1.006 380 L CA -0.399 54.374 54.840 -0.111 0.000 0.818 380 L CB 2.167 44.158 42.059 -0.114 0.000 1.354 380 L HN 0.116 nan 8.230 nan 0.000 0.415 381 N N 1.562 120.224 118.700 -0.064 0.000 2.564 381 N HA 0.276 4.998 4.740 -0.030 0.000 0.248 381 N C -1.127 174.300 175.510 -0.138 0.000 0.986 381 N CA -0.233 52.785 53.050 -0.053 0.000 0.921 381 N CB 2.416 40.934 38.487 0.052 0.000 1.136 381 N HN 0.167 nan 8.380 nan 0.000 0.509 382 V N 3.027 122.834 119.914 -0.178 0.000 2.353 382 V HA 0.243 4.345 4.120 -0.030 0.000 0.264 382 V C 0.433 176.376 176.094 -0.252 0.000 1.049 382 V CA -0.454 61.707 62.300 -0.233 0.000 0.896 382 V CB 0.067 31.741 31.823 -0.249 0.000 1.025 382 V HN 0.635 nan 8.190 nan 0.000 0.475 383 C N 3.961 123.089 119.300 -0.288 0.000 2.470 383 C HA 1.009 5.451 4.460 -0.030 0.000 0.341 383 C C 0.466 175.285 174.990 -0.286 0.000 1.190 383 C CA -0.661 58.188 59.018 -0.282 0.000 1.904 383 C CB 1.194 28.749 27.740 -0.308 0.000 2.354 383 C HN 0.989 nan 8.230 nan 0.000 0.509 384 A N 0.610 123.277 122.820 -0.256 0.000 2.574 384 A HA 0.760 5.062 4.320 -0.030 0.000 0.297 384 A C -1.754 175.730 177.584 -0.168 0.000 1.062 384 A CA -0.417 51.508 52.037 -0.185 0.000 0.686 384 A CB 0.580 19.528 19.000 -0.086 0.000 1.285 384 A HN 0.723 nan 8.150 nan 0.000 0.403 385 Y N 0.288 120.601 120.300 0.021 0.000 2.374 385 Y HA 0.654 5.188 4.550 -0.026 0.000 0.322 385 Y C 1.167 177.114 175.900 0.078 0.000 1.275 385 Y CA 0.541 58.680 58.100 0.066 0.000 1.307 385 Y CB 1.949 40.446 38.460 0.062 0.000 1.282 385 Y HN 1.071 nan 8.280 nan 0.000 0.509 386 G N 0.638 109.624 108.800 0.310 0.000 2.733 386 G HA2 0.242 4.184 3.960 -0.030 0.000 0.297 386 G HA3 0.242 4.184 3.960 -0.030 0.000 0.297 386 G C -0.556 174.500 174.900 0.260 0.000 1.452 386 G CA -0.895 44.337 45.100 0.221 0.000 0.940 386 G HN 0.545 nan 8.290 nan 0.000 0.547 387 K N -0.562 119.954 120.400 0.194 0.000 2.147 387 K HA 0.005 4.307 4.320 -0.030 0.000 0.205 387 K C 1.485 178.263 176.600 0.297 0.000 1.049 387 K CA 1.697 58.103 56.287 0.198 0.000 0.936 387 K CB -0.010 32.565 32.500 0.125 0.000 0.722 387 K HN 0.681 nan 8.250 nan 0.000 0.446 388 T N -2.455 112.230 114.554 0.219 0.000 2.930 388 T HA 0.236 4.568 4.350 -0.030 0.000 0.290 388 T C 0.721 175.342 174.700 -0.131 0.000 1.052 388 T CA -0.960 61.211 62.100 0.117 0.000 1.017 388 T CB 1.578 70.487 68.868 0.067 0.000 1.137 388 T HN -0.112 nan 8.240 nan 0.000 0.511 389 L N 1.111 121.953 121.223 -0.636 0.000 2.093 389 L HA 0.150 4.472 4.340 -0.030 0.000 0.208 389 L C 2.611 179.435 176.870 -0.076 0.000 1.085 389 L CA 1.877 56.332 54.840 -0.640 0.000 0.755 389 L CB -0.943 40.562 42.059 -0.924 0.000 0.904 389 L HN 0.925 nan 8.230 nan 0.000 0.435 390 K N -0.387 120.075 120.400 0.103 0.000 2.044 390 K HA -0.237 4.065 4.320 -0.030 0.000 0.210 390 K C 1.898 178.532 176.600 0.057 0.000 1.049 390 K CA 2.038 58.391 56.287 0.110 0.000 0.927 390 K CB -0.156 32.343 32.500 -0.003 0.000 0.713 390 K HN 0.505 nan 8.250 nan 0.000 0.443 391 E N -0.084 120.143 120.200 0.044 0.000 2.077 391 E HA -0.190 4.142 4.350 -0.030 0.000 0.193 391 E C 2.037 178.679 176.600 0.069 0.000 0.989 391 E CA 1.024 57.459 56.400 0.057 0.000 0.800 391 E CB -0.142 29.601 29.700 0.071 0.000 0.746 391 E HN 0.459 nan 8.360 nan 0.000 0.452 392 A N 1.933 124.795 122.820 0.070 0.000 1.877 392 A HA -0.247 4.054 4.320 -0.030 0.000 0.216 392 A C 2.096 179.710 177.584 0.051 0.000 1.186 392 A CA 1.750 53.829 52.037 0.070 0.000 0.620 392 A CB -0.419 18.635 19.000 0.089 0.000 0.822 392 A HN 0.079 nan 8.150 nan 0.000 0.443 393 K N -0.156 120.293 120.400 0.081 0.000 2.026 393 K HA -0.197 4.105 4.320 -0.030 0.000 0.208 393 K C 1.930 178.673 176.600 0.238 0.000 1.048 393 K CA 1.734 58.121 56.287 0.167 0.000 0.929 393 K CB -0.228 32.416 32.500 0.240 0.000 0.713 393 K HN 0.637 nan 8.250 nan 0.000 0.439 394 E N 0.099 120.394 120.200 0.159 0.000 2.077 394 E HA -0.193 4.138 4.350 -0.030 0.000 0.193 394 E C 2.236 178.903 176.600 0.112 0.000 0.989 394 E CA 1.108 57.591 56.400 0.138 0.000 0.800 394 E CB -0.031 29.708 29.700 0.065 0.000 0.746 394 E HN 0.300 nan 8.360 nan 0.000 0.452 395 R N 0.582 121.123 120.500 0.068 0.000 2.075 395 R HA -0.081 4.241 4.340 -0.030 0.000 0.232 395 R C 2.450 178.745 176.300 -0.009 0.000 1.126 395 R CA 1.108 57.230 56.100 0.036 0.000 0.963 395 R CB -0.346 29.972 30.300 0.031 0.000 0.858 395 R HN 0.109 nan 8.270 nan 0.000 0.435 396 A N 0.512 123.291 122.820 -0.068 0.000 1.883 396 A HA -0.189 4.113 4.320 -0.030 0.000 0.217 396 A C 1.822 179.238 177.584 -0.280 0.000 1.186 396 A CA 1.292 53.200 52.037 -0.216 0.000 0.624 396 A CB -0.713 18.089 19.000 -0.330 0.000 0.822 396 A HN 0.317 nan 8.150 nan 0.000 0.444 397 Y N -0.240 120.020 120.300 -0.067 0.000 2.373 397 Y HA -0.099 4.434 4.550 -0.028 0.000 0.293 397 Y C 2.408 178.267 175.900 -0.068 0.000 1.129 397 Y CA 1.371 59.418 58.100 -0.088 0.000 1.226 397 Y CB -0.213 38.221 38.460 -0.042 0.000 1.000 397 Y HN 0.575 nan 8.280 nan 0.000 0.549 398 E N 0.217 120.479 120.200 0.103 0.000 2.072 398 E HA -0.195 4.137 4.350 -0.030 0.000 0.191 398 E C 2.350 179.038 176.600 0.147 0.000 0.985 398 E CA 1.015 57.481 56.400 0.109 0.000 0.801 398 E CB -0.168 29.601 29.700 0.114 0.000 0.750 398 E HN 0.368 nan 8.360 nan 0.000 0.452 399 A N 1.229 124.097 122.820 0.080 0.000 1.902 399 A HA -0.160 4.142 4.320 -0.030 0.000 0.217 399 A C 2.161 179.782 177.584 0.061 0.000 1.181 399 A CA 1.349 53.444 52.037 0.097 0.000 0.623 399 A CB -0.686 18.296 19.000 -0.030 0.000 0.818 399 A HN 0.375 nan 8.150 nan 0.000 0.443 400 I N -0.703 119.809 120.570 -0.097 0.000 2.423 400 I HA -0.271 3.881 4.170 -0.030 0.000 0.254 400 I C 2.512 178.534 176.117 -0.159 0.000 1.151 400 I CA 1.070 62.245 61.300 -0.208 0.000 1.421 400 I CB -0.300 37.426 38.000 -0.457 0.000 1.079 400 I HN 0.300 nan 8.210 nan 0.000 0.431 401 R N -0.268 120.138 120.500 -0.157 0.000 2.193 401 R HA -0.149 4.173 4.340 -0.030 0.000 0.229 401 R C 1.261 177.254 176.300 -0.512 0.000 1.110 401 R CA 1.214 57.105 56.100 -0.349 0.000 0.988 401 R CB -0.145 29.847 30.300 -0.513 0.000 0.871 401 R HN 0.420 nan 8.270 nan 0.000 0.458 402 Y N -1.338 118.931 120.300 -0.051 0.000 2.467 402 Y HA 0.207 4.739 4.550 -0.032 0.000 0.250 402 Y C 0.502 176.463 175.900 0.102 0.000 1.155 402 Y CA -0.307 57.781 58.100 -0.019 0.000 1.249 402 Y CB 0.822 39.248 38.460 -0.056 0.000 1.146 402 Y HN -0.198 nan 8.280 nan 0.000 0.524 403 V N -0.372 119.625 119.914 0.139 0.000 2.667 403 V HA 0.722 4.824 4.120 -0.030 0.000 0.308 403 V C -0.939 175.205 176.094 0.083 0.000 1.048 403 V CA -0.783 61.603 62.300 0.142 0.000 0.928 403 V CB 1.838 33.711 31.823 0.082 0.000 1.004 403 V HN 0.195 nan 8.190 nan 0.000 0.444 404 C N 6.253 125.649 119.300 0.160 0.000 3.241 404 C HA 0.841 5.283 4.460 -0.030 0.000 0.348 404 C C -1.699 173.461 174.990 0.283 0.000 1.180 404 C CA -0.810 58.265 59.018 0.095 0.000 1.273 404 C CB 0.891 28.656 27.740 0.042 0.000 1.620 404 C HN 1.168 nan 8.230 nan 0.000 0.510 405 F N 1.984 122.004 119.950 0.118 0.000 2.665 405 F HA 0.591 5.098 4.527 -0.033 0.000 0.308 405 F C -0.743 175.110 175.800 0.088 0.000 1.112 405 F CA -0.838 57.236 58.000 0.123 0.000 0.972 405 F CB 0.735 39.782 39.000 0.077 0.000 1.295 405 F HN 0.742 nan 8.300 nan 0.000 0.440 406 E N 1.603 121.970 120.200 0.279 0.000 2.529 406 E HA 0.357 4.689 4.350 -0.030 0.000 0.259 406 E C 1.216 177.922 176.600 0.178 0.000 0.966 406 E CA 1.509 58.002 56.400 0.156 0.000 0.937 406 E CB 0.298 30.085 29.700 0.144 0.000 0.923 406 E HN 1.399 nan 8.360 nan 0.000 0.468 407 G N 4.102 112.937 108.800 0.059 0.000 2.162 407 G HA2 -0.335 3.607 3.960 -0.030 0.000 0.260 407 G HA3 -0.335 3.607 3.960 -0.030 0.000 0.260 407 G C 0.438 175.363 174.900 0.042 0.000 0.976 407 G CA 0.488 45.635 45.100 0.078 0.000 0.655 407 G HN 0.673 nan 8.290 nan 0.000 0.533 408 M N 0.038 119.472 119.600 -0.277 0.000 2.250 408 M HA 0.488 4.950 4.480 -0.030 0.000 0.337 408 M C 0.105 176.372 176.300 -0.054 0.000 1.161 408 M CA 0.361 55.332 55.300 -0.547 0.000 1.088 408 M CB 0.512 32.318 32.600 -1.322 0.000 1.639 408 M HN 0.347 nan 8.290 nan 0.000 0.447 409 H N 3.660 122.739 119.070 0.015 0.000 2.806 409 H HA 0.576 5.113 4.556 -0.032 0.000 0.367 409 H C -2.241 173.180 175.328 0.154 0.000 1.136 409 H CA -0.639 55.425 56.048 0.026 0.000 1.178 409 H CB 1.756 31.546 29.762 0.045 0.000 1.718 409 H HN 0.912 nan 8.280 nan 0.000 0.540 410 Y N 1.113 120.932 120.300 -0.802 0.000 2.592 410 Y HA 0.505 5.035 4.550 -0.033 0.000 0.334 410 Y C -1.295 174.333 175.900 -0.454 0.000 1.136 410 Y CA -1.273 56.527 58.100 -0.501 0.000 1.042 410 Y CB 0.897 39.244 38.460 -0.189 0.000 1.325 410 Y HN 0.470 nan 8.280 nan 0.000 0.457 411 R N 1.534 121.990 120.500 -0.074 0.000 2.459 411 R HA 0.396 4.718 4.340 -0.030 0.000 0.281 411 R C -0.040 176.402 176.300 0.238 0.000 1.050 411 R CA -0.748 55.357 56.100 0.008 0.000 1.055 411 R CB 1.121 31.466 30.300 0.075 0.000 1.045 411 R HN 0.815 nan 8.270 nan 0.000 0.495 412 K N 0.913 121.370 120.400 0.094 0.000 2.358 412 K HA -0.008 4.294 4.320 -0.030 0.000 0.197 412 K C -0.008 176.529 176.600 -0.106 0.000 1.025 412 K CA 0.281 56.555 56.287 -0.023 0.000 1.104 412 K CB 0.517 32.916 32.500 -0.168 0.000 0.855 412 K HN 0.559 nan 8.250 nan 0.000 0.531 413 D N 0.486 120.906 120.400 0.034 0.000 2.463 413 D HA 0.004 4.626 4.640 -0.030 0.000 0.224 413 D C 0.182 176.509 176.300 0.045 0.000 1.174 413 D CA -0.304 53.724 54.000 0.046 0.000 0.829 413 D CB 0.061 40.904 40.800 0.071 0.000 0.993 413 D HN -0.105 nan 8.370 nan 0.000 0.497 414 I N 1.499 122.085 120.570 0.025 0.000 2.662 414 I HA 0.246 4.398 4.170 -0.030 0.000 0.285 414 I C 1.837 177.928 176.117 -0.043 0.000 1.161 414 I CA 1.123 62.267 61.300 -0.260 0.000 1.415 414 I CB 0.023 37.940 38.000 -0.139 0.000 1.385 414 I HN 0.453 nan 8.210 nan 0.000 0.552 415 G N 5.518 114.336 108.800 0.030 0.000 2.195 415 G HA2 -0.256 3.686 3.960 -0.030 0.000 0.246 415 G HA3 -0.256 3.686 3.960 -0.030 0.000 0.246 415 G C 0.734 175.491 174.900 -0.240 0.000 0.984 415 G CA 0.194 45.135 45.100 -0.264 0.000 0.633 415 G HN 0.493 nan 8.290 nan 0.000 0.525 416 D N 0.616 121.094 120.400 0.130 0.000 2.221 416 D HA -0.000 4.622 4.640 -0.030 0.000 0.204 416 D C 2.314 178.735 176.300 0.200 0.000 0.982 416 D CA 1.248 55.416 54.000 0.280 0.000 0.857 416 D CB -0.101 40.844 40.800 0.241 0.000 0.934 416 D HN 0.601 nan 8.370 nan 0.000 0.475 417 K N 0.087 120.585 120.400 0.163 0.000 2.432 417 K HA 0.120 4.422 4.320 -0.030 0.000 0.196 417 K C 1.817 178.536 176.600 0.198 0.000 1.038 417 K CA 0.613 57.009 56.287 0.183 0.000 0.986 417 K CB 0.264 32.890 32.500 0.210 0.000 0.782 417 K HN 0.032 nan 8.250 nan 0.000 0.485 418 A N 0.597 123.403 122.820 -0.023 0.000 2.021 418 A HA -0.014 4.288 4.320 -0.030 0.000 0.216 418 A C 1.592 179.153 177.584 -0.038 0.000 1.163 418 A CA 0.569 52.597 52.037 -0.015 0.000 0.676 418 A CB -0.416 18.361 19.000 -0.372 0.000 0.818 418 A HN 0.134 nan 8.150 nan 0.000 0.453 419 F N 1.420 121.411 119.950 0.068 0.000 2.202 419 F HA -0.189 4.322 4.527 -0.026 0.000 0.301 419 F C 2.298 178.103 175.800 0.008 0.000 1.082 419 F CA 1.613 59.624 58.000 0.018 0.000 1.313 419 F CB -0.297 38.686 39.000 -0.028 0.000 1.024 419 F HN 0.391 nan 8.300 nan 0.000 0.495 420 K N -0.916 119.535 120.400 0.085 0.000 2.442 420 K HA -0.151 4.150 4.320 -0.030 0.000 0.198 420 K C 1.004 177.486 176.600 -0.197 0.000 1.042 420 K CA 1.444 57.667 56.287 -0.106 0.000 0.958 420 K CB -0.633 31.714 32.500 -0.255 0.000 0.766 420 K HN 0.274 nan 8.250 nan 0.000 0.474 421 Y N 1.149 121.490 120.300 0.068 0.000 2.478 421 Y HA 0.304 4.838 4.550 -0.027 0.000 0.261 421 Y C 0.887 176.831 175.900 0.074 0.000 1.127 421 Y CA -0.361 57.777 58.100 0.063 0.000 1.288 421 Y CB 0.435 38.931 38.460 0.058 0.000 1.084 421 Y HN -0.104 nan 8.280 nan 0.000 0.530 422 L N -1.693 119.659 121.223 0.215 0.000 2.299 422 L HA 0.624 4.946 4.340 -0.030 0.000 0.268 422 L C 0.192 177.148 176.870 0.143 0.000 1.012 422 L CA -0.934 54.013 54.840 0.179 0.000 0.816 422 L CB 1.671 43.834 42.059 0.173 0.000 1.355 422 L HN -0.214 nan 8.230 nan 0.000 0.457 423 S N 0.000 115.775 115.700 0.126 0.000 2.498 423 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 423 S CA 0.000 58.255 58.200 0.091 0.000 1.107 423 S CB 0.000 63.245 63.200 0.074 0.000 0.593 423 S HN 0.000 nan 8.310 nan 0.000 0.517