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 3db2_1_A DATA FIRST_RESID 2 DATA SEQUENCE YNPVGVAAIG LGRWAYVXAD AYTKSEKLKL VTCYSRTEDK REKFGKRYNC DATA SEQUENCE AGDATXEALL AREDVEXVII TVPNDKHAEV IEQCARSGKH IYVEKPISVS DATA SEQUENCE LDHAQRIDQV IKETGVKFLC GHSSRRLGAL RKXKEXIDTK EIGEVSSIEA DATA SEQUENCE VFSNERGLEL KKGNWRGEPA TAPGGPLTQL GVHQIDNLQF LLGPVARVFN DATA SEQUENCE FGKPXYTEVE NITVNQTLLE FEDGKQAYLG TNWACPGVFS INVYGTKANL DATA SEQUENCE FYQLDFSWWS NSDVTDEHST LIKREFASXX XXXXNRILRD VKVDFESVDH DATA SEQUENCE LRVEVEEVAD VIRNGGETEI GAEASLRNLA VVLAAVKSVH EKRPVEIAEI DATA SEQUENCE IG 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 2 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 2 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 3 N N 1.875 120.746 118.700 0.286 0.000 2.497 3 N HA 0.364 5.103 4.740 -0.001 0.000 0.271 3 N C -3.053 172.599 175.510 0.236 0.000 1.142 3 N CA -1.569 51.585 53.050 0.174 0.000 0.965 3 N CB 1.097 39.636 38.487 0.087 0.000 1.077 3 N HN 0.462 nan 8.380 nan 0.000 0.462 4 P HA 0.026 nan 4.420 nan 0.000 0.269 4 P C -0.317 177.046 177.300 0.106 0.000 1.215 4 P CA -0.402 62.813 63.100 0.192 0.000 0.780 4 P CB 0.537 32.301 31.700 0.107 0.000 0.898 5 V N 2.427 122.392 119.914 0.084 0.000 2.555 5 V HA 0.281 4.400 4.120 -0.001 0.000 0.286 5 V C 1.283 177.388 176.094 0.017 0.000 1.044 5 V CA 0.085 62.394 62.300 0.014 0.000 1.026 5 V CB 0.399 32.212 31.823 -0.017 0.000 0.981 5 V HN 0.744 nan 8.190 nan 0.000 0.480 6 G N 4.519 113.327 108.800 0.013 0.000 2.354 6 G HA2 0.460 4.419 3.960 -0.001 0.000 0.266 6 G HA3 0.460 4.419 3.960 -0.001 0.000 0.266 6 G C -0.292 174.605 174.900 -0.005 0.000 1.242 6 G CA 0.008 45.114 45.100 0.010 0.000 0.923 6 G HN 0.983 nan 8.290 nan 0.000 0.476 7 V N 0.338 120.244 119.914 -0.013 0.000 2.864 7 V HA 0.954 5.073 4.120 -0.001 0.000 0.314 7 V C -0.001 176.085 176.094 -0.012 0.000 1.073 7 V CA -1.056 61.217 62.300 -0.045 0.000 0.956 7 V CB 1.764 33.504 31.823 -0.139 0.000 1.023 7 V HN 1.239 nan 8.190 nan 0.000 0.435 8 A N 2.701 125.507 122.820 -0.022 0.000 2.356 8 A HA 0.962 5.282 4.320 -0.001 0.000 0.310 8 A C 0.015 177.587 177.584 -0.021 0.000 1.075 8 A CA -0.266 51.772 52.037 0.003 0.000 0.746 8 A CB 1.349 20.351 19.000 0.003 0.000 1.221 8 A HN 2.212 nan 8.150 nan 0.000 0.443 9 A N 2.662 125.465 122.820 -0.028 0.000 2.301 9 A HA 0.703 5.022 4.320 -0.001 0.000 0.298 9 A C -0.358 177.135 177.584 -0.151 0.000 1.185 9 A CA -0.253 51.711 52.037 -0.122 0.000 0.830 9 A CB -0.082 18.740 19.000 -0.297 0.000 1.112 9 A HN 0.756 nan 8.150 nan 0.000 0.508 10 I N 1.993 122.516 120.570 -0.078 0.000 2.410 10 I HA 0.578 4.747 4.170 -0.001 0.000 0.286 10 I C 0.529 176.642 176.117 -0.007 0.000 1.009 10 I CA -0.246 61.053 61.300 -0.001 0.000 1.111 10 I CB 1.523 39.557 38.000 0.057 0.000 1.262 10 I HN 1.008 nan 8.210 nan 0.000 0.443 11 G N 6.490 115.268 108.800 -0.036 0.000 3.055 11 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.654 11 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.654 11 G C -0.746 174.121 174.900 -0.054 0.000 1.134 11 G CA -0.896 44.200 45.100 -0.006 0.000 1.049 11 G HN 0.610 nan 8.290 nan 0.000 0.458 12 L N 2.506 123.678 121.223 -0.085 0.000 2.956 12 L HA 0.488 4.827 4.340 -0.001 0.000 0.232 12 L C 1.499 178.475 176.870 0.177 0.000 1.291 12 L CA -0.134 54.646 54.840 -0.101 0.000 1.122 12 L CB 0.244 42.154 42.059 -0.248 0.000 1.461 12 L HN 0.636 nan 8.230 nan 0.000 0.470 13 G N 0.285 109.210 108.800 0.208 0.000 2.588 13 G HA2 0.170 4.130 3.960 -0.001 0.000 0.278 13 G HA3 0.170 4.130 3.960 -0.001 0.000 0.278 13 G C 1.109 176.268 174.900 0.431 0.000 1.307 13 G CA -0.415 44.850 45.100 0.275 0.000 1.016 13 G HN 0.559 nan 8.290 nan 0.000 0.503 14 R N -1.150 119.558 120.500 0.347 0.000 2.136 14 R HA -0.227 4.112 4.340 -0.001 0.000 0.242 14 R C 2.083 178.662 176.300 0.464 0.000 1.131 14 R CA 1.936 58.245 56.100 0.348 0.000 0.937 14 R CB -0.792 29.673 30.300 0.274 0.000 0.863 14 R HN 0.676 nan 8.270 nan 0.000 0.435 15 W N 1.719 123.163 121.300 0.240 0.000 2.421 15 W HA -0.040 4.619 4.660 -0.001 0.000 0.270 15 W C 2.043 178.698 176.519 0.227 0.000 1.233 15 W CA 1.092 58.574 57.345 0.229 0.000 1.226 15 W CB -0.013 29.580 29.460 0.222 0.000 1.121 15 W HN 0.356 nan 8.180 nan 0.000 0.579 16 A N -0.521 122.452 122.820 0.255 0.000 1.969 16 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 16 A C 1.535 179.140 177.584 0.034 0.000 1.169 16 A CA 1.289 53.380 52.037 0.090 0.000 0.635 16 A CB -1.175 17.831 19.000 0.011 0.000 0.810 16 A HN 0.425 nan 8.150 nan 0.000 0.445 17 Y N -0.246 120.127 120.300 0.121 0.000 2.243 17 Y HA 0.020 4.569 4.550 -0.001 0.000 0.293 17 Y C 1.616 177.426 175.900 -0.151 0.000 1.124 17 Y CA 0.605 58.756 58.100 0.085 0.000 1.159 17 Y CB -0.664 37.893 38.460 0.162 0.000 1.008 17 Y HN 0.019 nan 8.280 nan 0.000 0.527 21 D N 1.400 121.519 120.400 -0.467 0.000 2.172 21 D HA -0.074 4.565 4.640 -0.001 0.000 0.196 21 D C 1.953 178.097 176.300 -0.260 0.000 0.999 21 D CA 1.952 55.831 54.000 -0.200 0.000 0.856 21 D CB -0.183 40.548 40.800 -0.114 0.000 0.934 21 D HN 0.603 nan 8.370 nan 0.000 0.453 22 A N 0.160 122.770 122.820 -0.349 0.000 1.871 22 A HA -0.083 4.236 4.320 -0.001 0.000 0.211 22 A C 2.036 179.497 177.584 -0.204 0.000 1.207 22 A CA 0.993 52.872 52.037 -0.264 0.000 0.620 22 A CB -0.984 17.841 19.000 -0.292 0.000 0.860 22 A HN 0.381 nan 8.150 nan 0.000 0.450 23 Y N 0.761 120.928 120.300 -0.222 0.000 2.439 23 Y HA 0.003 4.552 4.550 -0.001 0.000 0.292 23 Y C 2.008 177.817 175.900 -0.152 0.000 1.130 23 Y CA 1.347 59.330 58.100 -0.196 0.000 1.254 23 Y CB -1.702 36.619 38.460 -0.232 0.000 1.000 23 Y HN 0.240 nan 8.280 nan 0.000 0.554 24 T N -2.507 111.913 114.554 -0.223 0.000 3.160 24 T HA 0.055 4.405 4.350 -0.001 0.000 0.257 24 T C 1.221 175.896 174.700 -0.040 0.000 1.147 24 T CA 0.399 62.451 62.100 -0.080 0.000 1.064 24 T CB -0.304 68.463 68.868 -0.168 0.000 0.949 24 T HN 0.414 nan 8.240 nan 0.000 0.526 25 K N 1.272 121.638 120.400 -0.057 0.000 2.432 25 K HA 0.163 4.483 4.320 -0.001 0.000 0.196 25 K C 1.081 177.667 176.600 -0.024 0.000 1.038 25 K CA -0.046 56.216 56.287 -0.042 0.000 0.986 25 K CB 0.126 32.592 32.500 -0.057 0.000 0.782 25 K HN 0.300 nan 8.250 nan 0.000 0.485 26 S N 0.611 116.307 115.700 -0.006 0.000 2.565 26 S HA -0.013 4.456 4.470 -0.001 0.000 0.274 26 S C 1.035 175.632 174.600 -0.005 0.000 1.309 26 S CA -0.332 57.865 58.200 -0.005 0.000 1.043 26 S CB 1.418 64.628 63.200 0.017 0.000 0.939 26 S HN 0.101 nan 8.310 nan 0.000 0.504 27 E N 3.156 123.339 120.200 -0.028 0.000 2.285 27 E HA 0.061 4.410 4.350 -0.001 0.000 0.194 27 E C 1.486 178.067 176.600 -0.032 0.000 0.997 27 E CA 0.785 57.162 56.400 -0.039 0.000 0.845 27 E CB -0.018 29.637 29.700 -0.075 0.000 0.782 27 E HN 0.704 nan 8.360 nan 0.000 0.491 28 K N -0.570 119.818 120.400 -0.020 0.000 2.418 28 K HA 0.199 4.518 4.320 -0.001 0.000 0.195 28 K C 0.476 177.171 176.600 0.157 0.000 1.035 28 K CA 0.344 56.677 56.287 0.078 0.000 1.003 28 K CB 0.321 32.851 32.500 0.050 0.000 0.793 28 K HN 0.185 nan 8.250 nan 0.000 0.494 29 L N 0.519 121.788 121.223 0.077 0.000 2.370 29 L HA 0.431 4.770 4.340 -0.001 0.000 0.266 29 L C -0.897 176.005 176.870 0.054 0.000 1.002 29 L CA -1.111 53.760 54.840 0.053 0.000 0.818 29 L CB 2.033 44.107 42.059 0.025 0.000 1.325 29 L HN -0.239 nan 8.230 nan 0.000 0.418 30 K N 2.488 122.915 120.400 0.045 0.000 2.545 30 K HA 0.442 4.761 4.320 -0.001 0.000 0.252 30 K C -1.436 175.195 176.600 0.052 0.000 0.948 30 K CA -0.568 55.749 56.287 0.049 0.000 0.827 30 K CB 1.610 34.136 32.500 0.044 0.000 1.128 30 K HN 0.435 nan 8.250 nan 0.000 0.429 31 L N 5.971 127.242 121.223 0.080 0.000 2.385 31 L HA 0.185 4.525 4.340 -0.001 0.000 0.281 31 L C -0.083 176.840 176.870 0.089 0.000 1.106 31 L CA 0.408 55.311 54.840 0.104 0.000 0.856 31 L CB 1.009 43.163 42.059 0.159 0.000 1.186 31 L HN 0.730 nan 8.230 nan 0.000 0.453 32 V N 3.444 123.403 119.914 0.075 0.000 2.581 32 V HA 0.198 4.317 4.120 -0.001 0.000 0.240 32 V C 0.986 177.127 176.094 0.079 0.000 1.054 32 V CA 1.331 63.669 62.300 0.063 0.000 1.076 32 V CB 0.411 32.258 31.823 0.041 0.000 0.748 32 V HN 0.896 nan 8.190 nan 0.000 0.474 33 T N -1.569 113.039 114.554 0.089 0.000 2.671 33 T HA 0.561 4.910 4.350 -0.001 0.000 0.300 33 T C -1.688 173.081 174.700 0.115 0.000 1.238 33 T CA 0.093 62.255 62.100 0.103 0.000 1.020 33 T CB 1.482 70.394 68.868 0.073 0.000 1.503 33 T HN 0.511 nan 8.240 nan 0.000 0.497 34 C N 0.542 119.907 119.300 0.108 0.000 3.291 34 C HA 0.955 5.415 4.460 -0.001 0.000 0.316 34 C C -1.846 173.205 174.990 0.102 0.000 1.391 34 C CA -1.039 58.001 59.018 0.036 0.000 1.394 34 C CB 0.553 28.260 27.740 -0.054 0.000 1.744 34 C HN 0.989 nan 8.230 nan 0.000 0.461 35 Y N 0.591 120.827 120.300 -0.107 0.000 2.482 35 Y HA 0.676 5.225 4.550 -0.001 0.000 0.334 35 Y C -0.577 175.274 175.900 -0.082 0.000 1.091 35 Y CA 0.106 58.168 58.100 -0.064 0.000 1.027 35 Y CB 1.863 40.300 38.460 -0.038 0.000 1.306 35 Y HN 1.153 nan 8.280 nan 0.000 0.446 36 S N 3.925 119.141 115.700 -0.808 0.000 2.569 36 S HA 0.477 4.946 4.470 -0.001 0.000 0.280 36 S C 0.402 174.414 174.600 -0.981 0.000 1.111 36 S CA -0.798 57.008 58.200 -0.657 0.000 0.887 36 S CB 1.528 64.555 63.200 -0.289 0.000 1.095 36 S HN 0.868 nan 8.310 nan 0.000 0.476 37 R N 0.583 120.783 120.500 -0.500 0.000 2.159 37 R HA -0.012 4.327 4.340 -0.001 0.000 0.237 37 R C 0.257 176.445 176.300 -0.187 0.000 1.131 37 R CA 1.105 57.048 56.100 -0.262 0.000 0.982 37 R CB -0.359 29.913 30.300 -0.047 0.000 0.868 37 R HN 0.434 nan 8.270 nan 0.000 0.453 38 T N 0.903 115.355 114.554 -0.169 0.000 2.728 38 T HA 0.036 4.386 4.350 -0.001 0.000 0.296 38 T C 0.823 175.472 174.700 -0.085 0.000 0.940 38 T CA -0.337 61.712 62.100 -0.086 0.000 1.013 38 T CB 1.735 70.579 68.868 -0.041 0.000 0.912 38 T HN 0.236 nan 8.240 nan 0.000 0.484 39 E N 2.545 122.717 120.200 -0.047 0.000 2.209 39 E HA -0.209 4.141 4.350 -0.001 0.000 0.196 39 E C 0.825 177.428 176.600 0.005 0.000 0.993 39 E CA 1.186 57.573 56.400 -0.021 0.000 0.819 39 E CB 0.167 29.871 29.700 0.007 0.000 0.745 39 E HN 0.520 nan 8.360 nan 0.000 0.477 40 D N 0.585 120.992 120.400 0.012 0.000 2.178 40 D HA -0.111 4.529 4.640 -0.001 0.000 0.202 40 D C 1.665 178.001 176.300 0.059 0.000 0.974 40 D CA 0.793 54.812 54.000 0.033 0.000 0.841 40 D CB -0.016 40.801 40.800 0.028 0.000 0.953 40 D HN 0.232 nan 8.370 nan 0.000 0.478 41 K N 0.585 121.014 120.400 0.048 0.000 2.026 41 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 41 K C 2.238 178.907 176.600 0.114 0.000 1.048 41 K CA 0.838 57.177 56.287 0.087 0.000 0.929 41 K CB 0.047 32.564 32.500 0.029 0.000 0.713 41 K HN 0.077 nan 8.250 nan 0.000 0.439 42 R N 0.903 121.429 120.500 0.043 0.000 2.075 42 R HA -0.093 4.247 4.340 -0.001 0.000 0.232 42 R C 2.194 178.575 176.300 0.135 0.000 1.126 42 R CA 1.119 57.258 56.100 0.066 0.000 0.963 42 R CB -0.174 30.133 30.300 0.012 0.000 0.858 42 R HN 0.289 nan 8.270 nan 0.000 0.435 43 E N 1.049 121.309 120.200 0.100 0.000 2.077 43 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 43 E C 1.924 178.598 176.600 0.123 0.000 0.989 43 E CA 0.980 57.437 56.400 0.095 0.000 0.800 43 E CB -0.088 29.650 29.700 0.064 0.000 0.746 43 E HN 0.304 nan 8.360 nan 0.000 0.452 44 K N 0.504 120.999 120.400 0.158 0.000 2.002 44 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 44 K C 2.135 178.890 176.600 0.258 0.000 1.048 44 K CA 1.056 57.456 56.287 0.189 0.000 0.930 44 K CB -0.268 32.370 32.500 0.229 0.000 0.714 44 K HN 0.001 nan 8.250 nan 0.000 0.438 45 F N 1.138 121.197 119.950 0.182 0.000 2.102 45 F HA -0.088 4.439 4.527 -0.001 0.000 0.298 45 F C 2.053 177.936 175.800 0.139 0.000 1.105 45 F CA 2.072 60.144 58.000 0.120 0.000 1.239 45 F CB -0.709 38.271 39.000 -0.033 0.000 0.991 45 F HN 0.171 nan 8.300 nan 0.000 0.474 46 G N -0.155 108.827 108.800 0.303 0.000 2.442 46 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.219 46 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.219 46 G C 1.733 176.667 174.900 0.056 0.000 1.141 46 G CA 0.978 46.187 45.100 0.181 0.000 0.763 46 G HN 0.371 nan 8.290 nan 0.000 0.554 47 K N 0.278 120.696 120.400 0.030 0.000 2.025 47 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 47 K C 2.551 179.081 176.600 -0.116 0.000 1.049 47 K CA 1.159 57.431 56.287 -0.024 0.000 0.933 47 K CB -0.183 32.313 32.500 -0.007 0.000 0.714 47 K HN 0.264 nan 8.250 nan 0.000 0.438 48 R N -0.671 119.703 120.500 -0.209 0.000 2.092 48 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 48 R C 0.912 176.807 176.300 -0.675 0.000 1.119 48 R CA 1.495 57.312 56.100 -0.472 0.000 0.970 48 R CB -0.017 29.938 30.300 -0.575 0.000 0.864 48 R HN 0.239 nan 8.270 nan 0.000 0.440 49 Y N -0.325 119.801 120.300 -0.290 0.000 2.607 49 Y HA 0.269 4.819 4.550 -0.001 0.000 0.266 49 Y C 0.642 176.454 175.900 -0.148 0.000 1.178 49 Y CA 0.348 58.280 58.100 -0.279 0.000 1.226 49 Y CB -0.124 38.052 38.460 -0.473 0.000 1.144 49 Y HN 0.331 nan 8.280 nan 0.000 0.528 50 N N -0.085 118.606 118.700 -0.015 0.000 2.727 50 N HA -0.179 4.560 4.740 -0.001 0.000 0.251 50 N C -0.079 175.461 175.510 0.050 0.000 1.040 50 N CA 0.849 53.905 53.050 0.011 0.000 0.712 50 N CB -2.208 36.279 38.487 0.001 0.000 0.912 50 N HN 0.614 nan 8.380 nan 0.000 0.545 51 C N -2.864 116.483 119.300 0.078 0.000 3.108 51 C HA 1.044 5.503 4.460 -0.001 0.000 0.321 51 C C 1.076 176.130 174.990 0.107 0.000 1.357 51 C CA -0.395 58.685 59.018 0.102 0.000 1.562 51 C CB 1.600 29.429 27.740 0.149 0.000 2.003 51 C HN 1.958 nan 8.230 nan 0.000 0.460 52 A N 0.402 123.282 122.820 0.100 0.000 2.246 52 A HA 0.858 5.177 4.320 -0.001 0.000 0.291 52 A C 0.413 178.068 177.584 0.118 0.000 1.103 52 A CA 0.315 52.408 52.037 0.092 0.000 0.844 52 A CB -0.115 18.927 19.000 0.070 0.000 1.136 52 A HN 2.101 nan 8.150 nan 0.000 0.500 53 G N -0.882 107.981 108.800 0.106 0.000 2.568 53 G HA2 0.576 4.536 3.960 -0.001 0.000 0.313 53 G HA3 0.576 4.536 3.960 -0.001 0.000 0.313 53 G C -1.339 173.629 174.900 0.114 0.000 1.227 53 G CA -0.440 44.730 45.100 0.116 0.000 0.979 53 G HN 0.637 nan 8.290 nan 0.000 0.486 54 D N -0.485 120.010 120.400 0.158 0.000 2.575 54 D HA 0.427 5.067 4.640 -0.001 0.000 0.236 54 D C 0.986 177.420 176.300 0.224 0.000 1.075 54 D CA -0.260 53.825 54.000 0.142 0.000 0.860 54 D CB 2.523 43.375 40.800 0.086 0.000 1.475 54 D HN 0.364 nan 8.370 nan 0.000 0.474 55 A N 1.370 124.279 122.820 0.148 0.000 1.972 55 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 55 A C 1.045 178.770 177.584 0.236 0.000 1.169 55 A CA 1.526 53.661 52.037 0.164 0.000 0.635 55 A CB -0.160 18.892 19.000 0.088 0.000 0.810 55 A HN 0.639 nan 8.150 nan 0.000 0.446 59 A N 1.230 123.993 122.820 -0.095 0.000 1.873 59 A HA -0.016 4.304 4.320 -0.001 0.000 0.215 59 A C 2.103 179.653 177.584 -0.056 0.000 1.186 59 A CA 1.504 53.506 52.037 -0.057 0.000 0.616 59 A CB -0.622 18.358 19.000 -0.035 0.000 0.823 59 A HN 0.209 nan 8.150 nan 0.000 0.442 60 L N -0.399 120.773 121.223 -0.085 0.000 1.990 60 L HA -0.175 4.164 4.340 -0.001 0.000 0.213 60 L C 2.316 179.149 176.870 -0.061 0.000 1.072 60 L CA 1.747 56.548 54.840 -0.064 0.000 0.755 60 L CB -0.216 41.785 42.059 -0.097 0.000 0.889 60 L HN 0.414 nan 8.230 nan 0.000 0.432 61 L N -0.655 120.518 121.223 -0.083 0.000 2.291 61 L HA -0.062 4.277 4.340 -0.001 0.000 0.214 61 L C 2.541 179.376 176.870 -0.059 0.000 1.120 61 L CA 0.637 55.433 54.840 -0.073 0.000 0.799 61 L CB -0.591 41.418 42.059 -0.083 0.000 0.925 61 L HN 0.340 nan 8.230 nan 0.000 0.446 62 A N -0.041 122.747 122.820 -0.052 0.000 2.168 62 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 62 A C 1.072 178.637 177.584 -0.031 0.000 1.152 62 A CA 0.184 52.197 52.037 -0.040 0.000 0.716 62 A CB -0.288 18.691 19.000 -0.035 0.000 0.794 62 A HN 0.277 nan 8.150 nan 0.000 0.465 63 R N 0.191 120.674 120.500 -0.030 0.000 2.438 63 R HA 0.219 4.558 4.340 -0.001 0.000 0.287 63 R C 0.164 176.450 176.300 -0.023 0.000 1.077 63 R CA -0.075 56.013 56.100 -0.020 0.000 1.034 63 R CB 0.553 30.846 30.300 -0.012 0.000 0.993 63 R HN 0.427 nan 8.270 nan 0.000 0.459 64 E N 1.197 121.386 120.200 -0.018 0.000 2.285 64 E HA -0.141 4.208 4.350 -0.001 0.000 0.194 64 E C 0.693 177.285 176.600 -0.014 0.000 0.997 64 E CA 0.965 57.353 56.400 -0.019 0.000 0.845 64 E CB 0.218 29.910 29.700 -0.013 0.000 0.782 64 E HN 0.618 nan 8.360 nan 0.000 0.491 65 D N -0.214 120.182 120.400 -0.007 0.000 2.355 65 D HA -0.058 4.581 4.640 -0.001 0.000 0.218 65 D C 0.370 176.669 176.300 -0.003 0.000 1.004 65 D CA 0.155 54.155 54.000 -0.000 0.000 0.880 65 D CB 0.011 40.816 40.800 0.008 0.000 0.911 65 D HN -0.114 nan 8.370 nan 0.000 0.528 66 V N 1.606 121.512 119.914 -0.012 0.000 2.408 66 V HA 0.169 4.288 4.120 -0.001 0.000 0.267 66 V C 0.507 176.579 176.094 -0.037 0.000 1.047 66 V CA -0.434 61.854 62.300 -0.019 0.000 0.937 66 V CB 0.735 32.544 31.823 -0.024 0.000 0.999 66 V HN 0.077 nan 8.190 nan 0.000 0.472 70 I N 4.137 124.704 120.570 -0.006 0.000 2.388 70 I HA 0.508 4.677 4.170 -0.001 0.000 0.281 70 I C -0.501 175.675 176.117 0.097 0.000 1.046 70 I CA -0.289 61.043 61.300 0.054 0.000 1.187 70 I CB 1.265 39.168 38.000 -0.161 0.000 1.351 70 I HN 0.510 nan 8.210 nan 0.000 0.472 71 I N 6.012 126.653 120.570 0.118 0.000 2.297 71 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 71 I C 0.311 176.475 176.117 0.079 0.000 1.033 71 I CA -0.068 61.258 61.300 0.044 0.000 1.253 71 I CB 1.194 39.167 38.000 -0.044 0.000 1.396 71 I HN 0.545 nan 8.210 nan 0.000 0.476 72 T N 3.235 117.869 114.554 0.134 0.000 3.514 72 T HA 0.420 4.770 4.350 -0.001 0.000 0.259 72 T C -0.223 174.598 174.700 0.201 0.000 1.466 72 T CA -0.625 61.613 62.100 0.231 0.000 1.562 72 T CB -0.189 68.868 68.868 0.316 0.000 0.924 72 T HN 0.288 nan 8.240 nan 0.000 0.678 73 V N -1.646 118.390 119.914 0.202 0.000 2.966 73 V HA 0.826 4.946 4.120 -0.001 0.000 0.317 73 V C -2.697 173.554 176.094 0.261 0.000 1.070 73 V CA -3.050 59.373 62.300 0.206 0.000 1.008 73 V CB 0.763 32.696 31.823 0.184 0.000 1.070 73 V HN 0.166 nan 8.190 nan 0.000 0.457 74 P HA 0.134 nan 4.420 nan 0.000 0.266 74 P C 0.333 177.587 177.300 -0.078 0.000 1.193 74 P CA 0.173 63.310 63.100 0.061 0.000 0.770 74 P CB 0.266 31.992 31.700 0.042 0.000 0.836 75 N N 1.278 119.776 118.700 -0.337 0.000 2.258 75 N HA -0.170 4.569 4.740 -0.001 0.000 0.187 75 N C 1.440 176.751 175.510 -0.331 0.000 1.012 75 N CA 1.818 54.414 53.050 -0.756 0.000 0.870 75 N CB -0.948 37.300 38.487 -0.398 0.000 0.977 75 N HN 0.669 nan 8.380 nan 0.000 0.434 76 D N 0.512 120.852 120.400 -0.100 0.000 2.347 76 D HA 0.020 4.659 4.640 -0.001 0.000 0.213 76 D C 1.594 177.955 176.300 0.101 0.000 0.985 76 D CA 0.642 54.673 54.000 0.051 0.000 0.879 76 D CB -0.053 40.770 40.800 0.038 0.000 0.919 76 D HN 0.121 nan 8.370 nan 0.000 0.526 77 K N -0.913 119.533 120.400 0.076 0.000 2.358 77 K HA 0.137 4.457 4.320 -0.001 0.000 0.200 77 K C 1.165 177.867 176.600 0.170 0.000 1.030 77 K CA -0.206 56.142 56.287 0.102 0.000 1.097 77 K CB 0.151 32.714 32.500 0.105 0.000 0.862 77 K HN 0.592 nan 8.250 nan 0.000 0.534 78 H N 0.652 119.754 119.070 0.053 0.000 2.319 78 H HA -0.152 4.404 4.556 -0.001 0.000 0.297 78 H C 2.030 177.368 175.328 0.017 0.000 1.097 78 H CA 1.262 57.340 56.048 0.051 0.000 1.285 78 H CB 0.341 30.147 29.762 0.074 0.000 1.368 78 H HN 0.212 nan 8.280 nan 0.000 0.495 79 A N 1.464 124.339 122.820 0.092 0.000 1.855 79 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 79 A C 2.291 179.837 177.584 -0.063 0.000 1.191 79 A CA 1.637 53.651 52.037 -0.039 0.000 0.613 79 A CB -0.469 18.397 19.000 -0.223 0.000 0.829 79 A HN 0.692 nan 8.150 nan 0.000 0.442 80 E N -0.113 120.034 120.200 -0.087 0.000 2.058 80 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 80 E C 1.721 178.310 176.600 -0.018 0.000 0.997 80 E CA 1.729 58.094 56.400 -0.058 0.000 0.801 80 E CB -0.684 28.988 29.700 -0.048 0.000 0.746 80 E HN 0.258 nan 8.360 nan 0.000 0.450 81 V N 1.561 121.483 119.914 0.014 0.000 2.407 81 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 81 V C 2.463 178.565 176.094 0.013 0.000 1.055 81 V CA 1.580 63.893 62.300 0.021 0.000 1.049 81 V CB -0.470 31.385 31.823 0.052 0.000 0.662 81 V HN 0.301 nan 8.190 nan 0.000 0.455 82 I N -0.213 120.372 120.570 0.024 0.000 2.286 82 I HA -0.226 3.943 4.170 -0.001 0.000 0.248 82 I C 2.553 178.672 176.117 0.003 0.000 1.115 82 I CA 1.514 62.833 61.300 0.032 0.000 1.392 82 I CB -0.315 37.721 38.000 0.060 0.000 1.065 82 I HN 0.398 nan 8.210 nan 0.000 0.418 83 E N 0.385 120.575 120.200 -0.017 0.000 2.031 83 E HA -0.320 4.030 4.350 -0.001 0.000 0.193 83 E C 2.143 178.726 176.600 -0.029 0.000 0.994 83 E CA 1.413 57.794 56.400 -0.031 0.000 0.800 83 E CB -0.157 29.517 29.700 -0.042 0.000 0.752 83 E HN 0.451 nan 8.360 nan 0.000 0.447 84 Q N 0.282 120.065 119.800 -0.029 0.000 2.061 84 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 84 Q C 2.284 178.261 176.000 -0.038 0.000 0.984 84 Q CA 2.066 57.848 55.803 -0.036 0.000 0.846 84 Q CB -0.138 28.575 28.738 -0.041 0.000 0.902 84 Q HN 0.331 nan 8.270 nan 0.000 0.421 85 C N -0.089 119.194 119.300 -0.029 0.000 2.432 85 C HA -0.068 4.391 4.460 -0.001 0.000 0.277 85 C C 2.855 177.825 174.990 -0.032 0.000 1.249 85 C CA 0.771 59.770 59.018 -0.031 0.000 1.725 85 C CB -1.375 26.357 27.740 -0.012 0.000 2.028 85 C HN 0.724 nan 8.230 nan 0.000 0.477 86 A N 0.500 123.311 122.820 -0.016 0.000 1.902 86 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 86 A C 2.186 179.751 177.584 -0.031 0.000 1.181 86 A CA 1.326 53.354 52.037 -0.015 0.000 0.623 86 A CB -0.543 18.454 19.000 -0.005 0.000 0.818 86 A HN 0.659 nan 8.150 nan 0.000 0.443 87 R N -0.126 120.355 120.500 -0.032 0.000 2.241 87 R HA 0.001 4.341 4.340 -0.001 0.000 0.224 87 R C 1.219 177.495 176.300 -0.040 0.000 1.101 87 R CA 1.165 57.245 56.100 -0.034 0.000 0.995 87 R CB -0.133 30.148 30.300 -0.032 0.000 0.870 87 R HN 0.410 nan 8.270 nan 0.000 0.463 88 S N -0.775 114.896 115.700 -0.048 0.000 2.597 88 S HA 0.175 4.645 4.470 -0.001 0.000 0.224 88 S C 0.947 175.503 174.600 -0.074 0.000 0.955 88 S CA 0.460 58.626 58.200 -0.057 0.000 0.933 88 S CB 1.251 64.415 63.200 -0.060 0.000 0.788 88 S HN 0.631 nan 8.310 nan 0.000 0.488 89 G N 1.855 110.607 108.800 -0.081 0.000 2.176 89 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.253 89 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.253 89 G C -0.124 174.637 174.900 -0.232 0.000 0.979 89 G CA -0.219 44.809 45.100 -0.119 0.000 0.641 89 G HN 0.350 nan 8.290 nan 0.000 0.530 90 K N 1.167 121.451 120.400 -0.193 0.000 2.218 90 K HA 0.433 4.752 4.320 -0.001 0.000 0.276 90 K C 0.471 176.945 176.600 -0.210 0.000 1.022 90 K CA -0.430 55.704 56.287 -0.255 0.000 0.946 90 K CB 0.482 32.909 32.500 -0.122 0.000 1.000 90 K HN 0.616 nan 8.250 nan 0.000 0.468 91 H N 0.998 120.076 119.070 0.013 0.000 2.615 91 H HA 0.260 4.815 4.556 -0.001 0.000 0.363 91 H C 0.142 175.496 175.328 0.044 0.000 1.148 91 H CA -0.396 55.673 56.048 0.034 0.000 1.401 91 H CB 0.709 30.481 29.762 0.017 0.000 1.461 91 H HN 0.241 nan 8.280 nan 0.000 0.588 92 I N 2.512 123.204 120.570 0.204 0.000 2.389 92 I HA 0.071 4.240 4.170 -0.001 0.000 0.288 92 I C -0.832 175.291 176.117 0.009 0.000 0.999 92 I CA -0.663 60.717 61.300 0.134 0.000 1.129 92 I CB 0.749 38.926 38.000 0.294 0.000 1.288 92 I HN 0.606 nan 8.210 nan 0.000 0.444 93 Y N 6.996 127.224 120.300 -0.120 0.000 2.328 93 Y HA 0.617 5.166 4.550 -0.001 0.000 0.337 93 Y C -0.860 174.932 175.900 -0.180 0.000 1.008 93 Y CA -0.462 57.523 58.100 -0.191 0.000 1.129 93 Y CB 1.512 39.881 38.460 -0.153 0.000 1.185 93 Y HN 0.371 nan 8.280 nan 0.000 0.476 94 V N 6.346 125.715 119.914 -0.908 0.000 2.789 94 V HA 0.432 4.551 4.120 -0.001 0.000 0.311 94 V C -0.681 174.896 176.094 -0.861 0.000 1.073 94 V CA -0.688 61.201 62.300 -0.685 0.000 0.921 94 V CB 1.834 33.378 31.823 -0.465 0.000 1.009 94 V HN 0.798 nan 8.190 nan 0.000 0.426 95 E N 2.856 122.797 120.200 -0.431 0.000 2.404 95 E HA 0.208 4.557 4.350 -0.001 0.000 0.261 95 E C -0.384 176.140 176.600 -0.127 0.000 1.074 95 E CA -0.274 56.046 56.400 -0.133 0.000 0.917 95 E CB 1.040 30.855 29.700 0.192 0.000 0.965 95 E HN 0.748 nan 8.360 nan 0.000 0.433 96 K N 2.101 122.406 120.400 -0.159 0.000 2.319 96 K HA 0.226 4.546 4.320 -0.001 0.000 0.265 96 K C -2.367 174.164 176.600 -0.115 0.000 1.000 96 K CA -1.281 54.803 56.287 -0.339 0.000 0.943 96 K CB -0.905 31.124 32.500 -0.786 0.000 0.950 96 K HN 0.106 nan 8.250 nan 0.000 0.485 97 P HA -0.052 nan 4.420 nan 0.000 0.266 97 P C 0.701 178.078 177.300 0.129 0.000 1.195 97 P CA -0.139 62.955 63.100 -0.011 0.000 0.768 97 P CB 0.492 32.169 31.700 -0.038 0.000 0.838 98 I N 1.129 121.802 120.570 0.171 0.000 2.236 98 I HA -0.292 3.877 4.170 -0.001 0.000 0.249 98 I C 0.604 176.913 176.117 0.319 0.000 1.102 98 I CA 1.951 63.412 61.300 0.268 0.000 1.365 98 I CB 0.121 38.266 38.000 0.241 0.000 1.051 98 I HN 0.633 nan 8.210 nan 0.000 0.420 99 S N -2.307 113.487 115.700 0.158 0.000 2.671 99 S HA 0.261 4.731 4.470 -0.001 0.000 0.270 99 S C 0.016 174.605 174.600 -0.018 0.000 1.166 99 S CA -0.302 57.927 58.200 0.049 0.000 0.868 99 S CB 1.220 64.502 63.200 0.137 0.000 1.190 99 S HN 0.158 nan 8.310 nan 0.000 0.494 100 V N -1.469 118.410 119.914 -0.057 0.000 3.645 100 V HA 0.498 4.617 4.120 -0.001 0.000 0.275 100 V C 0.671 176.709 176.094 -0.093 0.000 1.356 100 V CA 0.749 63.005 62.300 -0.073 0.000 1.051 100 V CB -0.009 31.764 31.823 -0.083 0.000 0.828 100 V HN 1.109 nan 8.190 nan 0.000 0.441 101 S N 0.599 116.216 115.700 -0.139 0.000 2.451 101 S HA 0.488 4.957 4.470 -0.001 0.000 0.301 101 S C 0.566 175.110 174.600 -0.094 0.000 1.116 101 S CA -0.441 57.646 58.200 -0.187 0.000 1.093 101 S CB 2.053 64.987 63.200 -0.444 0.000 1.017 101 S HN 0.286 nan 8.310 nan 0.000 0.482 102 L N 3.809 124.995 121.223 -0.062 0.000 2.042 102 L HA -0.004 4.335 4.340 -0.001 0.000 0.210 102 L C 2.037 178.910 176.870 0.005 0.000 1.076 102 L CA 2.586 57.413 54.840 -0.020 0.000 0.749 102 L CB -1.195 40.851 42.059 -0.022 0.000 0.893 102 L HN 0.983 nan 8.230 nan 0.000 0.432 103 D N -1.143 119.252 120.400 -0.010 0.000 2.106 103 D HA -0.275 4.364 4.640 -0.001 0.000 0.191 103 D C 2.059 178.454 176.300 0.158 0.000 0.997 103 D CA 2.145 56.177 54.000 0.053 0.000 0.834 103 D CB -0.297 40.535 40.800 0.053 0.000 0.956 103 D HN 0.681 nan 8.370 nan 0.000 0.448 104 H N -0.819 118.251 119.070 -0.001 0.000 2.423 104 H HA 0.055 4.610 4.556 -0.001 0.000 0.297 104 H C 2.048 177.382 175.328 0.010 0.000 1.075 104 H CA 0.591 56.644 56.048 0.008 0.000 1.342 104 H CB 0.123 29.894 29.762 0.015 0.000 1.395 104 H HN 0.238 nan 8.280 nan 0.000 0.530 105 A N 1.284 124.188 122.820 0.140 0.000 1.902 105 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 105 A C 2.247 179.851 177.584 0.034 0.000 1.181 105 A CA 1.475 53.560 52.037 0.080 0.000 0.623 105 A CB -0.379 18.657 19.000 0.059 0.000 0.818 105 A HN 0.443 nan 8.150 nan 0.000 0.443 106 Q N -0.789 119.030 119.800 0.032 0.000 2.079 106 Q HA -0.131 4.208 4.340 -0.001 0.000 0.200 106 Q C 2.327 178.322 176.000 -0.008 0.000 0.974 106 Q CA 1.220 57.027 55.803 0.006 0.000 0.840 106 Q CB -0.218 28.526 28.738 0.010 0.000 0.898 106 Q HN 0.610 nan 8.270 nan 0.000 0.430 107 R N 0.402 120.909 120.500 0.012 0.000 2.091 107 R HA -0.135 4.204 4.340 -0.001 0.000 0.238 107 R C 2.219 178.490 176.300 -0.049 0.000 1.136 107 R CA 1.275 57.367 56.100 -0.013 0.000 0.959 107 R CB -0.307 29.990 30.300 -0.005 0.000 0.856 107 R HN 0.250 nan 8.270 nan 0.000 0.437 108 I N 0.406 120.943 120.570 -0.054 0.000 2.315 108 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 108 I C 2.152 178.132 176.117 -0.228 0.000 1.117 108 I CA 1.208 62.431 61.300 -0.128 0.000 1.404 108 I CB -0.260 37.680 38.000 -0.101 0.000 1.071 108 I HN 0.105 nan 8.210 nan 0.000 0.419 109 D N 0.521 120.816 120.400 -0.175 0.000 2.097 109 D HA -0.215 4.424 4.640 -0.001 0.000 0.195 109 D C 2.170 178.389 176.300 -0.135 0.000 0.989 109 D CA 1.548 55.441 54.000 -0.179 0.000 0.827 109 D CB -0.013 40.729 40.800 -0.097 0.000 0.966 109 D HN 0.287 nan 8.370 nan 0.000 0.456 110 Q N -0.118 119.628 119.800 -0.090 0.000 2.030 110 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 110 Q C 2.370 178.326 176.000 -0.073 0.000 0.986 110 Q CA 1.293 57.056 55.803 -0.066 0.000 0.843 110 Q CB -0.537 28.174 28.738 -0.045 0.000 0.904 110 Q HN 0.243 nan 8.270 nan 0.000 0.420 111 V N 1.346 121.209 119.914 -0.084 0.000 2.490 111 V HA -0.216 3.903 4.120 -0.001 0.000 0.250 111 V C 2.058 178.103 176.094 -0.082 0.000 1.061 111 V CA 1.106 63.362 62.300 -0.073 0.000 1.064 111 V CB -0.320 31.461 31.823 -0.070 0.000 0.670 111 V HN 0.302 nan 8.190 nan 0.000 0.461 112 I N -0.382 120.105 120.570 -0.138 0.000 2.286 112 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 112 I C 2.679 178.754 176.117 -0.070 0.000 1.104 112 I CA 1.280 62.502 61.300 -0.131 0.000 1.397 112 I CB -1.614 36.219 38.000 -0.279 0.000 1.072 112 I HN 0.238 nan 8.210 nan 0.000 0.417 113 K N 0.628 120.984 120.400 -0.074 0.000 2.032 113 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 113 K C 2.025 178.610 176.600 -0.026 0.000 1.048 113 K CA 1.430 57.693 56.287 -0.040 0.000 0.927 113 K CB -0.563 31.913 32.500 -0.040 0.000 0.712 113 K HN 0.547 nan 8.250 nan 0.000 0.441 114 E N -0.357 119.824 120.200 -0.031 0.000 2.038 114 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 114 E C 2.366 178.957 176.600 -0.015 0.000 1.000 114 E CA 1.953 58.340 56.400 -0.023 0.000 0.803 114 E CB -0.284 29.399 29.700 -0.027 0.000 0.750 114 E HN 0.708 nan 8.360 nan 0.000 0.448 115 T N -3.253 111.292 114.554 -0.015 0.000 3.014 115 T HA 0.158 4.507 4.350 -0.001 0.000 0.263 115 T C 1.702 176.410 174.700 0.013 0.000 1.078 115 T CA 0.704 62.801 62.100 -0.005 0.000 1.135 115 T CB 0.333 69.196 68.868 -0.008 0.000 0.895 115 T HN 0.362 nan 8.240 nan 0.000 0.480 116 G N 1.367 110.178 108.800 0.019 0.000 2.184 116 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.264 116 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.264 116 G C 0.347 175.295 174.900 0.080 0.000 0.975 116 G CA 0.389 45.512 45.100 0.038 0.000 0.642 116 G HN 1.522 nan 8.290 nan 0.000 0.536 117 V N -1.876 118.104 119.914 0.109 0.000 3.032 117 V HA 0.498 4.617 4.120 -0.001 0.000 0.307 117 V C 0.840 177.061 176.094 0.212 0.000 1.097 117 V CA -0.837 61.601 62.300 0.230 0.000 1.191 117 V CB 0.704 32.638 31.823 0.184 0.000 0.964 117 V HN 0.245 nan 8.190 nan 0.000 0.494 118 K N 2.639 123.169 120.400 0.216 0.000 2.401 118 K HA 0.370 4.689 4.320 -0.001 0.000 0.278 118 K C -0.771 175.969 176.600 0.232 0.000 1.018 118 K CA 0.330 56.687 56.287 0.117 0.000 0.981 118 K CB 0.516 32.958 32.500 -0.096 0.000 0.933 118 K HN 0.836 nan 8.250 nan 0.000 0.477 119 F N 2.998 122.973 119.950 0.042 0.000 2.573 119 F HA 0.398 4.924 4.527 -0.001 0.000 0.316 119 F C -1.777 174.048 175.800 0.041 0.000 1.148 119 F CA -1.231 56.793 58.000 0.040 0.000 0.940 119 F CB 1.215 40.231 39.000 0.027 0.000 1.214 119 F HN 0.326 nan 8.300 nan 0.000 0.448 120 L N 7.215 128.081 121.223 -0.594 0.000 2.410 120 L HA 0.614 4.953 4.340 -0.001 0.000 0.270 120 L C -1.616 174.707 176.870 -0.912 0.000 0.983 120 L CA -0.431 54.108 54.840 -0.502 0.000 0.822 120 L CB 1.616 43.613 42.059 -0.103 0.000 1.285 120 L HN 0.850 nan 8.230 nan 0.000 0.409 121 C N 4.216 123.140 119.300 -0.627 0.000 2.246 121 C HA 0.742 5.201 4.460 -0.001 0.000 0.329 121 C C 1.064 175.968 174.990 -0.143 0.000 1.221 121 C CA -0.322 58.451 59.018 -0.409 0.000 1.697 121 C CB -0.678 27.066 27.740 0.005 0.000 2.312 121 C HN 1.013 nan 8.230 nan 0.000 0.509 122 G N 5.438 114.042 108.800 -0.327 0.000 2.439 122 G HA2 0.355 4.314 3.960 -0.001 0.000 0.298 122 G HA3 0.355 4.314 3.960 -0.001 0.000 0.298 122 G C -0.580 174.378 174.900 0.097 0.000 1.044 122 G CA -0.036 45.104 45.100 0.067 0.000 1.168 122 G HN 0.937 nan 8.290 nan 0.000 0.433 123 H N 1.466 120.649 119.070 0.188 0.000 2.690 123 H HA 0.267 4.822 4.556 -0.001 0.000 0.280 123 H C 1.206 176.728 175.328 0.325 0.000 1.138 123 H CA -0.374 55.836 56.048 0.272 0.000 1.241 123 H CB 1.500 31.366 29.762 0.175 0.000 1.394 123 H HN 0.463 nan 8.280 nan 0.000 0.489 124 S N 0.810 116.846 115.700 0.561 0.000 2.528 124 S HA -0.108 4.361 4.470 -0.001 0.000 0.219 124 S C 1.904 176.709 174.600 0.342 0.000 0.985 124 S CA 0.382 58.829 58.200 0.413 0.000 0.914 124 S CB -0.036 63.430 63.200 0.445 0.000 0.776 124 S HN 0.531 nan 8.310 nan 0.000 0.526 125 S N 3.179 119.196 115.700 0.527 0.000 2.423 125 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 125 S C 1.907 176.581 174.600 0.122 0.000 1.014 125 S CA 0.648 59.075 58.200 0.379 0.000 0.965 125 S CB -0.690 62.843 63.200 0.555 0.000 0.785 125 S HN 0.832 nan 8.310 nan 0.000 0.495 126 R N 1.108 121.619 120.500 0.019 0.000 2.285 126 R HA 0.143 4.482 4.340 -0.001 0.000 0.213 126 R C 1.843 177.917 176.300 -0.377 0.000 1.068 126 R CA 0.617 56.497 56.100 -0.366 0.000 1.004 126 R CB -0.370 29.475 30.300 -0.759 0.000 0.873 126 R HN 0.269 nan 8.270 nan 0.000 0.467 127 R N 0.917 121.338 120.500 -0.131 0.000 2.276 127 R HA 0.211 4.551 4.340 -0.001 0.000 0.196 127 R C 0.539 176.821 176.300 -0.030 0.000 0.961 127 R CA 0.019 56.079 56.100 -0.066 0.000 1.024 127 R CB -0.172 30.148 30.300 0.032 0.000 0.940 127 R HN 0.239 nan 8.270 nan 0.000 0.480 128 L N 0.242 121.435 121.223 -0.051 0.000 2.483 128 L HA 0.009 4.349 4.340 -0.001 0.000 0.276 128 L C 1.992 178.807 176.870 -0.092 0.000 1.213 128 L CA 0.136 54.944 54.840 -0.053 0.000 0.843 128 L CB 0.451 42.457 42.059 -0.088 0.000 1.107 128 L HN 0.177 nan 8.230 nan 0.000 0.487 129 G N 1.374 110.149 108.800 -0.042 0.000 2.442 129 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.219 129 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.219 129 G C 1.547 176.205 174.900 -0.403 0.000 1.141 129 G CA 0.886 45.957 45.100 -0.048 0.000 0.763 129 G HN 0.841 nan 8.290 nan 0.000 0.554 130 A N 0.489 122.758 122.820 -0.917 0.000 1.902 130 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 130 A C 2.368 179.566 177.584 -0.643 0.000 1.181 130 A CA 1.227 52.502 52.037 -1.270 0.000 0.623 130 A CB -0.349 17.937 19.000 -1.190 0.000 0.818 130 A HN 0.297 nan 8.150 nan 0.000 0.443 131 L N -0.509 120.453 121.223 -0.436 0.000 2.056 131 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 131 L C 2.704 179.595 176.870 0.034 0.000 1.078 131 L CA 1.493 56.223 54.840 -0.183 0.000 0.749 131 L CB -1.169 40.831 42.059 -0.098 0.000 0.901 131 L HN 0.414 nan 8.230 nan 0.000 0.433 132 R N 0.263 120.767 120.500 0.007 0.000 2.091 132 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 132 R C 1.271 177.588 176.300 0.029 0.000 1.136 132 R CA 0.548 56.706 56.100 0.097 0.000 0.959 132 R CB -0.510 29.819 30.300 0.049 0.000 0.856 132 R HN 0.195 nan 8.270 nan 0.000 0.437 139 D N 1.249 121.589 120.400 -0.098 0.000 2.144 139 D HA -0.118 4.521 4.640 -0.001 0.000 0.200 139 D C 1.961 178.228 176.300 -0.054 0.000 0.978 139 D CA 2.345 56.295 54.000 -0.084 0.000 0.833 139 D CB -0.031 40.715 40.800 -0.089 0.000 0.961 139 D HN 0.477 nan 8.370 nan 0.000 0.470 140 T N -1.776 112.752 114.554 -0.043 0.000 3.107 140 T HA 0.023 4.372 4.350 -0.001 0.000 0.249 140 T C 0.597 175.282 174.700 -0.025 0.000 1.096 140 T CA -0.215 61.868 62.100 -0.028 0.000 1.012 140 T CB 0.005 68.862 68.868 -0.018 0.000 0.977 140 T HN -0.026 nan 8.240 nan 0.000 0.527 141 K N 0.981 121.361 120.400 -0.033 0.000 3.016 141 K HA -0.271 4.048 4.320 -0.001 0.000 0.262 141 K C 0.709 177.300 176.600 -0.014 0.000 1.043 141 K CA 1.041 57.313 56.287 -0.026 0.000 0.761 141 K CB -2.212 30.276 32.500 -0.020 0.000 1.230 141 K HN 0.739 nan 8.250 nan 0.000 0.485 142 E N 1.394 121.585 120.200 -0.015 0.000 2.085 142 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 142 E C 1.757 178.356 176.600 -0.003 0.000 0.994 142 E CA 1.767 58.164 56.400 -0.005 0.000 0.801 142 E CB -0.089 29.607 29.700 -0.007 0.000 0.743 142 E HN 0.704 nan 8.360 nan 0.000 0.453 143 I N -2.794 117.764 120.570 -0.019 0.000 3.749 143 I HA 0.364 4.533 4.170 -0.001 0.000 0.314 143 I C 0.955 177.070 176.117 -0.002 0.000 1.267 143 I CA 0.230 61.517 61.300 -0.021 0.000 1.169 143 I CB 0.061 38.026 38.000 -0.059 0.000 1.009 143 I HN 0.227 nan 8.210 nan 0.000 0.444 144 G N 1.822 110.624 108.800 0.004 0.000 2.512 144 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.240 144 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.240 144 G C -0.616 174.279 174.900 -0.009 0.000 1.246 144 G CA -0.259 44.847 45.100 0.010 0.000 0.919 144 G HN 0.391 nan 8.290 nan 0.000 0.577 145 E N 0.090 120.287 120.200 -0.004 0.000 2.156 145 E HA 0.540 4.889 4.350 -0.001 0.000 0.279 145 E C 0.133 176.727 176.600 -0.010 0.000 0.965 145 E CA -0.550 55.842 56.400 -0.013 0.000 0.789 145 E CB 1.672 31.369 29.700 -0.005 0.000 1.098 145 E HN 0.562 nan 8.360 nan 0.000 0.397 146 V N 3.091 122.986 119.914 -0.033 0.000 2.498 146 V HA 0.032 4.151 4.120 -0.001 0.000 0.279 146 V C 1.452 177.540 176.094 -0.010 0.000 1.048 146 V CA 0.270 62.552 62.300 -0.030 0.000 0.967 146 V CB 1.189 32.964 31.823 -0.080 0.000 0.988 146 V HN 0.798 nan 8.190 nan 0.000 0.473 147 S N 2.846 118.566 115.700 0.033 0.000 2.452 147 S HA 0.179 4.649 4.470 -0.001 0.000 0.225 147 S C 0.697 175.335 174.600 0.063 0.000 1.057 147 S CA 0.381 58.608 58.200 0.044 0.000 0.949 147 S CB 0.284 63.516 63.200 0.054 0.000 0.836 147 S HN 1.010 nan 8.310 nan 0.000 0.518 148 S N -0.194 115.576 115.700 0.116 0.000 2.565 148 S HA 0.744 5.213 4.470 -0.001 0.000 0.269 148 S C -1.380 173.365 174.600 0.242 0.000 1.153 148 S CA -1.063 57.234 58.200 0.162 0.000 0.835 148 S CB 1.013 64.300 63.200 0.146 0.000 1.122 148 S HN 0.348 nan 8.310 nan 0.000 0.462 149 I N 0.833 121.531 120.570 0.213 0.000 2.730 149 I HA 0.510 4.680 4.170 -0.001 0.000 0.298 149 I C -0.848 175.432 176.117 0.273 0.000 1.089 149 I CA -0.673 60.739 61.300 0.186 0.000 1.041 149 I CB 2.479 40.517 38.000 0.063 0.000 1.235 149 I HN 0.741 nan 8.210 nan 0.000 0.423 150 E N 3.763 124.131 120.200 0.280 0.000 2.199 150 E HA 0.710 5.059 4.350 -0.001 0.000 0.265 150 E C -1.106 175.618 176.600 0.206 0.000 0.882 150 E CA -0.615 56.001 56.400 0.360 0.000 0.759 150 E CB 2.346 32.325 29.700 0.466 0.000 1.148 150 E HN 0.635 nan 8.360 nan 0.000 0.412 151 A N 2.476 125.351 122.820 0.091 0.000 2.365 151 A HA 0.769 5.088 4.320 -0.001 0.000 0.318 151 A C -1.016 176.495 177.584 -0.121 0.000 1.091 151 A CA -0.634 51.382 52.037 -0.036 0.000 0.763 151 A CB 1.328 20.283 19.000 -0.076 0.000 1.248 151 A HN 0.376 nan 8.150 nan 0.000 0.442 152 V N 1.908 121.742 119.914 -0.133 0.000 2.760 152 V HA 0.652 4.772 4.120 -0.001 0.000 0.309 152 V C -1.586 174.405 176.094 -0.172 0.000 1.077 152 V CA -0.425 61.812 62.300 -0.105 0.000 0.910 152 V CB 1.882 33.719 31.823 0.022 0.000 1.008 152 V HN 0.815 nan 8.190 nan 0.000 0.424 153 F N 4.014 123.796 119.950 -0.281 0.000 2.617 153 F HA 0.781 5.307 4.527 -0.001 0.000 0.325 153 F C -0.147 175.547 175.800 -0.178 0.000 1.179 153 F CA -0.814 57.011 58.000 -0.292 0.000 0.965 153 F CB 1.979 40.746 39.000 -0.388 0.000 1.232 153 F HN 0.594 nan 8.300 nan 0.000 0.461 154 S N 4.834 120.715 115.700 0.302 0.000 2.595 154 S HA 0.931 5.401 4.470 -0.001 0.000 0.281 154 S C -1.270 173.448 174.600 0.196 0.000 1.117 154 S CA -0.586 57.706 58.200 0.153 0.000 0.873 154 S CB 2.952 66.228 63.200 0.126 0.000 1.108 154 S HN 0.819 nan 8.310 nan 0.000 0.477 155 N N -0.605 118.214 118.700 0.199 0.000 3.378 155 N HA 0.261 5.000 4.740 -0.001 0.000 0.294 155 N C -0.514 175.101 175.510 0.175 0.000 1.544 155 N CA -0.584 52.576 53.050 0.183 0.000 0.872 155 N CB 0.157 38.743 38.487 0.166 0.000 1.670 155 N HN 0.631 nan 8.380 nan 0.000 0.551 156 E N -0.476 119.784 120.200 0.099 0.000 2.444 156 E HA 0.095 4.444 4.350 -0.001 0.000 0.191 156 E C 0.993 177.568 176.600 -0.042 0.000 1.041 156 E CA -0.168 56.264 56.400 0.053 0.000 0.883 156 E CB 0.157 29.879 29.700 0.038 0.000 1.024 156 E HN 0.589 nan 8.360 nan 0.000 0.470 157 R N 1.705 122.115 120.500 -0.149 0.000 2.119 157 R HA -0.115 4.224 4.340 -0.001 0.000 0.246 157 R C 2.145 178.175 176.300 -0.450 0.000 1.146 157 R CA 2.187 58.027 56.100 -0.433 0.000 0.962 157 R CB -1.166 28.592 30.300 -0.904 0.000 0.863 157 R HN 0.312 nan 8.270 nan 0.000 0.442 158 G N -0.527 108.071 108.800 -0.336 0.000 2.744 158 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.211 158 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.211 158 G C 1.259 176.129 174.900 -0.050 0.000 1.143 158 G CA 0.327 45.324 45.100 -0.172 0.000 0.788 158 G HN 0.295 nan 8.290 nan 0.000 0.534 159 L N -0.013 121.196 121.223 -0.025 0.000 2.109 159 L HA 0.116 4.456 4.340 -0.001 0.000 0.207 159 L C 2.926 179.789 176.870 -0.013 0.000 1.086 159 L CA 1.550 56.398 54.840 0.014 0.000 0.760 159 L CB -0.300 41.770 42.059 0.018 0.000 0.910 159 L HN 0.409 nan 8.230 nan 0.000 0.437 160 E N -0.003 120.168 120.200 -0.048 0.000 2.498 160 E HA 0.183 4.533 4.350 -0.001 0.000 0.203 160 E C 0.607 177.173 176.600 -0.057 0.000 1.013 160 E CA -0.387 55.989 56.400 -0.041 0.000 0.927 160 E CB -0.139 29.538 29.700 -0.038 0.000 1.012 160 E HN 0.156 nan 8.360 nan 0.000 0.482 161 L N 1.762 122.932 121.223 -0.089 0.000 2.720 161 L HA 0.249 4.589 4.340 -0.001 0.000 0.289 161 L C 0.900 177.731 176.870 -0.065 0.000 1.232 161 L CA 1.032 55.806 54.840 -0.109 0.000 0.915 161 L CB -0.050 41.922 42.059 -0.145 0.000 1.184 161 L HN 0.358 nan 8.230 nan 0.000 0.491 162 K N 4.026 124.390 120.400 -0.060 0.000 2.234 162 K HA 0.659 4.978 4.320 -0.001 0.000 0.282 162 K C 0.388 176.969 176.600 -0.032 0.000 1.039 162 K CA -0.137 56.128 56.287 -0.037 0.000 0.928 162 K CB -0.022 32.459 32.500 -0.032 0.000 1.039 162 K HN 0.789 nan 8.250 nan 0.000 0.470 163 K N 0.453 120.841 120.400 -0.020 0.000 2.491 163 K HA 0.423 4.742 4.320 -0.001 0.000 0.279 163 K C 1.518 178.109 176.600 -0.015 0.000 1.026 163 K CA 0.766 57.045 56.287 -0.014 0.000 1.070 163 K CB -0.849 31.646 32.500 -0.008 0.000 0.887 163 K HN 2.309 nan 8.250 nan 0.000 0.481 164 G N 0.687 109.479 108.800 -0.014 0.000 2.238 164 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 164 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 164 G C 0.409 175.299 174.900 -0.018 0.000 0.996 164 G CA 0.161 45.253 45.100 -0.013 0.000 0.632 164 G HN 1.071 nan 8.290 nan 0.000 0.503 165 N N 0.361 119.044 118.700 -0.028 0.000 2.374 165 N HA 0.168 4.908 4.740 -0.001 0.000 0.241 165 N C 1.884 177.377 175.510 -0.029 0.000 1.262 165 N CA 1.300 54.326 53.050 -0.041 0.000 0.880 165 N CB 0.059 38.504 38.487 -0.071 0.000 1.105 165 N HN 0.833 nan 8.380 nan 0.000 0.438 166 W N 4.069 125.352 121.300 -0.028 0.000 2.388 166 W HA -0.079 4.580 4.660 -0.001 0.000 0.294 166 W C 2.334 178.858 176.519 0.008 0.000 1.212 166 W CA 0.922 58.262 57.345 -0.009 0.000 1.271 166 W CB -0.885 28.572 29.460 -0.006 0.000 1.126 166 W HN 0.703 nan 8.180 nan 0.000 0.535 167 R N 0.375 120.868 120.500 -0.012 0.000 2.237 167 R HA 0.017 4.356 4.340 -0.001 0.000 0.219 167 R C 2.592 178.949 176.300 0.095 0.000 1.080 167 R CA 0.922 57.054 56.100 0.054 0.000 0.995 167 R CB -0.870 29.343 30.300 -0.144 0.000 0.875 167 R HN 0.464 nan 8.270 nan 0.000 0.462 168 G N 0.874 109.691 108.800 0.029 0.000 2.535 168 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.218 168 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.218 168 G C 0.404 175.326 174.900 0.036 0.000 1.122 168 G CA 0.798 45.917 45.100 0.032 0.000 0.769 168 G HN 0.480 nan 8.290 nan 0.000 0.549 169 E N 0.577 120.798 120.200 0.035 0.000 2.133 169 E HA 0.558 4.908 4.350 -0.001 0.000 0.274 169 E C -1.901 174.712 176.600 0.022 0.000 0.930 169 E CA -1.977 54.434 56.400 0.019 0.000 0.770 169 E CB 1.312 31.016 29.700 0.007 0.000 1.104 169 E HN 0.055 nan 8.360 nan 0.000 0.403 170 P HA -0.077 nan 4.420 nan 0.000 0.222 170 P C 1.393 178.687 177.300 -0.010 0.000 1.147 170 P CA 1.578 64.682 63.100 0.007 0.000 0.790 170 P CB 0.428 32.129 31.700 0.001 0.000 0.780 171 A N -1.074 121.735 122.820 -0.018 0.000 1.930 171 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 171 A C 2.185 179.747 177.584 -0.038 0.000 1.175 171 A CA 2.019 54.035 52.037 -0.034 0.000 0.627 171 A CB -1.585 17.393 19.000 -0.035 0.000 0.815 171 A HN 0.134 nan 8.150 nan 0.000 0.443 172 T N -1.048 113.495 114.554 -0.019 0.000 3.009 172 T HA 0.404 4.754 4.350 -0.001 0.000 0.258 172 T C 0.740 175.440 174.700 -0.001 0.000 1.063 172 T CA 1.084 63.176 62.100 -0.012 0.000 1.139 172 T CB 0.077 68.947 68.868 0.004 0.000 0.890 172 T HN 0.580 nan 8.240 nan 0.000 0.471 173 A N 2.139 124.967 122.820 0.014 0.000 3.300 173 A HA 0.578 4.897 4.320 -0.001 0.000 0.300 173 A C -3.050 174.524 177.584 -0.017 0.000 1.099 173 A CA -1.289 50.760 52.037 0.020 0.000 0.846 173 A CB 0.616 19.695 19.000 0.132 0.000 1.255 173 A HN 0.047 nan 8.150 nan 0.000 0.519 174 P HA 0.265 nan 4.420 nan 0.000 0.263 174 P C 1.224 178.468 177.300 -0.094 0.000 1.195 174 P CA 2.139 65.209 63.100 -0.050 0.000 0.762 174 P CB 0.774 32.441 31.700 -0.056 0.000 0.799 175 G N 2.780 111.529 108.800 -0.085 0.000 2.166 175 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.260 175 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.260 175 G C 0.871 175.635 174.900 -0.227 0.000 0.986 175 G CA 0.609 45.623 45.100 -0.144 0.000 0.683 175 G HN 0.950 nan 8.290 nan 0.000 0.527 176 G N 0.305 108.985 108.800 -0.200 0.000 2.634 176 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.318 176 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.318 176 G C -0.244 174.034 174.900 -1.037 0.000 1.207 176 G CA 1.506 46.380 45.100 -0.377 0.000 0.987 176 G HN 1.033 nan 8.290 nan 0.000 0.547 177 P HA 0.016 nan 4.420 nan 0.000 0.225 177 P C 2.080 178.904 177.300 -0.793 0.000 1.148 177 P CA 1.170 63.267 63.100 -1.673 0.000 0.779 177 P CB -0.062 30.725 31.700 -1.522 0.000 0.780 178 L N 0.149 121.044 121.223 -0.546 0.000 2.079 178 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 178 L C 2.129 178.831 176.870 -0.280 0.000 1.081 178 L CA 2.103 56.737 54.840 -0.343 0.000 0.752 178 L CB -1.760 40.141 42.059 -0.263 0.000 0.896 178 L HN -0.023 nan 8.230 nan 0.000 0.433 179 T N -2.046 112.338 114.554 -0.283 0.000 2.755 179 T HA -0.172 4.177 4.350 -0.001 0.000 0.251 179 T C 1.714 176.293 174.700 -0.202 0.000 1.044 179 T CA 1.364 63.346 62.100 -0.196 0.000 1.154 179 T CB -0.116 68.665 68.868 -0.145 0.000 0.866 179 T HN 0.311 nan 8.240 nan 0.000 0.416 180 Q N 0.452 120.120 119.800 -0.220 0.000 2.014 180 Q HA -0.050 4.289 4.340 -0.001 0.000 0.207 180 Q C 2.402 178.262 176.000 -0.234 0.000 0.993 180 Q CA 1.518 57.226 55.803 -0.160 0.000 0.850 180 Q CB -0.713 28.013 28.738 -0.020 0.000 0.916 180 Q HN 0.661 nan 8.270 nan 0.000 0.417 181 L N -1.485 119.472 121.223 -0.443 0.000 2.189 181 L HA 0.277 4.616 4.340 -0.001 0.000 0.199 181 L C 2.802 179.521 176.870 -0.252 0.000 1.074 181 L CA 0.816 55.239 54.840 -0.695 0.000 0.783 181 L CB -1.076 40.333 42.059 -1.083 0.000 0.955 181 L HN 0.526 nan 8.230 nan 0.000 0.460 182 G N 0.651 109.297 108.800 -0.258 0.000 2.556 182 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 182 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 182 G C 1.533 176.407 174.900 -0.044 0.000 1.156 182 G CA 1.405 46.419 45.100 -0.142 0.000 0.766 182 G HN 0.186 nan 8.290 nan 0.000 0.583 183 V N 0.639 120.510 119.914 -0.071 0.000 2.594 183 V HA -0.195 3.925 4.120 -0.001 0.000 0.253 183 V C 2.504 178.647 176.094 0.081 0.000 1.069 183 V CA 1.822 64.112 62.300 -0.016 0.000 1.082 183 V CB -0.688 31.110 31.823 -0.042 0.000 0.680 183 V HN 0.472 nan 8.190 nan 0.000 0.469 184 H N 0.086 119.278 119.070 0.204 0.000 2.321 184 H HA -0.126 4.429 4.556 -0.001 0.000 0.300 184 H C 2.466 177.937 175.328 0.237 0.000 1.087 184 H CA 1.780 58.015 56.048 0.311 0.000 1.319 184 H CB -0.050 29.971 29.762 0.433 0.000 1.379 184 H HN 0.449 nan 8.280 nan 0.000 0.501 185 Q N 0.274 120.228 119.800 0.257 0.000 2.187 185 Q HA -0.005 4.334 4.340 -0.001 0.000 0.199 185 Q C 2.684 178.738 176.000 0.089 0.000 0.957 185 Q CA 0.308 56.170 55.803 0.097 0.000 0.857 185 Q CB -0.061 28.646 28.738 -0.052 0.000 0.929 185 Q HN 0.478 nan 8.270 nan 0.000 0.453 186 I N 1.156 121.766 120.570 0.066 0.000 2.226 186 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 186 I C 2.072 178.233 176.117 0.075 0.000 1.100 186 I CA 1.528 62.856 61.300 0.046 0.000 1.374 186 I CB -0.170 37.830 38.000 0.000 0.000 1.057 186 I HN 0.151 nan 8.210 nan 0.000 0.413 187 D N 0.657 121.100 120.400 0.071 0.000 2.097 187 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 187 D C 1.958 178.349 176.300 0.150 0.000 0.989 187 D CA 1.361 55.378 54.000 0.028 0.000 0.827 187 D CB 0.001 40.745 40.800 -0.093 0.000 0.966 187 D HN 0.158 nan 8.370 nan 0.000 0.456 188 N N -0.011 118.809 118.700 0.199 0.000 2.104 188 N HA -0.126 4.613 4.740 -0.001 0.000 0.190 188 N C 2.000 177.656 175.510 0.243 0.000 1.024 188 N CA 0.616 53.822 53.050 0.260 0.000 0.853 188 N CB -0.353 38.274 38.487 0.233 0.000 1.008 188 N HN 0.324 nan 8.380 nan 0.000 0.424 189 L N 1.032 122.367 121.223 0.187 0.000 2.046 189 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 189 L C 2.265 179.267 176.870 0.221 0.000 1.077 189 L CA 1.209 56.168 54.840 0.199 0.000 0.747 189 L CB -0.295 41.937 42.059 0.287 0.000 0.896 189 L HN 0.197 nan 8.230 nan 0.000 0.432 190 Q N -1.279 118.669 119.800 0.246 0.000 2.311 190 Q HA -0.154 4.185 4.340 -0.001 0.000 0.203 190 Q C 1.993 178.093 176.000 0.167 0.000 0.954 190 Q CA 0.896 56.839 55.803 0.233 0.000 0.885 190 Q CB 0.035 28.879 28.738 0.177 0.000 0.963 190 Q HN 0.431 nan 8.270 nan 0.000 0.471 191 F N 0.730 120.703 119.950 0.039 0.000 2.146 191 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 191 F C 1.517 177.309 175.800 -0.014 0.000 1.096 191 F CA 1.172 59.181 58.000 0.015 0.000 1.275 191 F CB -0.022 38.992 39.000 0.024 0.000 1.008 191 F HN -0.060 nan 8.300 nan 0.000 0.480 192 L N -0.395 120.681 121.223 -0.245 0.000 2.131 192 L HA -0.047 4.292 4.340 -0.001 0.000 0.206 192 L C 1.647 178.315 176.870 -0.337 0.000 1.087 192 L CA 0.861 55.464 54.840 -0.395 0.000 0.767 192 L CB -0.244 41.694 42.059 -0.202 0.000 0.917 192 L HN 0.211 nan 8.230 nan 0.000 0.441 193 L N -1.423 119.616 121.223 -0.307 0.000 2.966 193 L HA 0.393 4.732 4.340 -0.001 0.000 0.262 193 L C 0.734 177.451 176.870 -0.255 0.000 1.165 193 L CA 0.065 54.645 54.840 -0.432 0.000 0.978 193 L CB 0.602 42.068 42.059 -0.988 0.000 1.337 193 L HN 0.318 nan 8.230 nan 0.000 0.563 194 G N 1.583 110.354 108.800 -0.048 0.000 2.728 194 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.294 194 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.294 194 G C -2.906 172.162 174.900 0.281 0.000 1.342 194 G CA -0.910 44.243 45.100 0.088 0.000 0.866 194 G HN -0.045 nan 8.290 nan 0.000 0.534 195 P HA 0.406 nan 4.420 nan 0.000 0.271 195 P C 0.342 177.721 177.300 0.132 0.000 1.220 195 P CA -0.086 63.103 63.100 0.149 0.000 0.768 195 P CB 1.209 32.956 31.700 0.077 0.000 0.848 196 V N 3.443 123.312 119.914 -0.075 0.000 2.637 196 V HA 0.141 4.261 4.120 -0.001 0.000 0.296 196 V C 1.670 177.653 176.094 -0.185 0.000 1.046 196 V CA 0.804 62.879 62.300 -0.375 0.000 1.066 196 V CB 0.525 32.088 31.823 -0.434 0.000 0.968 196 V HN 0.740 nan 8.190 nan 0.000 0.483 197 A N 5.502 128.217 122.820 -0.176 0.000 1.973 197 A HA 0.302 4.622 4.320 -0.001 0.000 0.210 197 A C 0.877 178.405 177.584 -0.094 0.000 1.200 197 A CA 0.481 52.463 52.037 -0.091 0.000 0.707 197 A CB 0.224 19.197 19.000 -0.046 0.000 0.862 197 A HN 0.870 nan 8.150 nan 0.000 0.461 198 R N -2.020 118.406 120.500 -0.122 0.000 2.710 198 R HA 0.687 5.026 4.340 -0.001 0.000 0.270 198 R C -2.090 174.146 176.300 -0.106 0.000 1.021 198 R CA -0.632 55.414 56.100 -0.090 0.000 0.889 198 R CB 1.384 31.653 30.300 -0.052 0.000 1.243 198 R HN -0.040 nan 8.270 nan 0.000 0.464 199 V N 1.327 121.197 119.914 -0.073 0.000 2.876 199 V HA 0.622 4.742 4.120 -0.001 0.000 0.312 199 V C -1.316 174.778 176.094 0.001 0.000 1.085 199 V CA -0.781 61.476 62.300 -0.071 0.000 0.945 199 V CB 1.921 33.673 31.823 -0.118 0.000 1.017 199 V HN 0.704 nan 8.190 nan 0.000 0.428 200 F N 3.042 122.902 119.950 -0.149 0.000 2.563 200 F HA 0.796 5.322 4.527 -0.001 0.000 0.316 200 F C -0.465 175.206 175.800 -0.214 0.000 1.076 200 F CA -0.373 57.511 58.000 -0.193 0.000 0.921 200 F CB 2.101 40.972 39.000 -0.216 0.000 1.209 200 F HN 0.599 nan 8.300 nan 0.000 0.462 201 N N 3.247 121.206 118.700 -1.234 0.000 2.324 201 N HA 0.456 5.195 4.740 -0.001 0.000 0.285 201 N C -2.191 172.824 175.510 -0.826 0.000 1.076 201 N CA -0.385 52.239 53.050 -0.710 0.000 0.864 201 N CB 1.195 39.428 38.487 -0.423 0.000 1.632 201 N HN 0.309 nan 8.380 nan 0.000 0.478 202 F N 1.363 121.149 119.950 -0.274 0.000 2.427 202 F HA 0.782 5.308 4.527 -0.001 0.000 0.346 202 F C 1.010 176.738 175.800 -0.120 0.000 1.120 202 F CA -0.546 57.370 58.000 -0.140 0.000 1.033 202 F CB 1.808 40.819 39.000 0.019 0.000 1.126 202 F HN 0.510 nan 8.300 nan 0.000 0.462 203 G N 3.417 112.265 108.800 0.080 0.000 2.732 203 G HA2 0.630 4.589 3.960 -0.001 0.000 0.296 203 G HA3 0.630 4.589 3.960 -0.001 0.000 0.296 203 G C -1.820 173.075 174.900 -0.008 0.000 1.448 203 G CA -1.031 44.070 45.100 0.002 0.000 0.911 203 G HN 0.657 nan 8.290 nan 0.000 0.528 204 K N 0.155 120.544 120.400 -0.018 0.000 2.617 204 K HA 0.653 4.972 4.320 -0.001 0.000 0.293 204 K C -3.249 173.336 176.600 -0.024 0.000 1.034 204 K CA -1.625 54.651 56.287 -0.018 0.000 0.884 204 K CB 1.665 34.145 32.500 -0.032 0.000 1.541 204 K HN 0.322 nan 8.250 nan 0.000 0.409 208 T N -0.798 113.812 114.554 0.093 0.000 2.900 208 T HA 0.605 4.954 4.350 -0.001 0.000 0.303 208 T C 0.556 175.275 174.700 0.031 0.000 1.142 208 T CA 0.537 62.671 62.100 0.056 0.000 1.007 208 T CB 1.641 70.538 68.868 0.049 0.000 1.156 208 T HN 0.331 nan 8.240 nan 0.000 0.490 209 E N 1.511 121.721 120.200 0.017 0.000 2.474 209 E HA 0.349 4.698 4.350 -0.001 0.000 0.194 209 E C 1.024 177.626 176.600 0.004 0.000 1.041 209 E CA 0.766 57.171 56.400 0.009 0.000 0.874 209 E CB -0.436 29.266 29.700 0.002 0.000 0.914 209 E HN 0.806 nan 8.360 nan 0.000 0.498 210 V N -3.266 116.651 119.914 0.005 0.000 2.953 210 V HA 0.749 4.868 4.120 -0.001 0.000 0.304 210 V C 0.485 176.589 176.094 0.016 0.000 1.073 210 V CA 0.018 62.324 62.300 0.009 0.000 1.064 210 V CB 1.157 32.987 31.823 0.012 0.000 1.047 210 V HN 0.304 nan 8.190 nan 0.000 0.478 211 E N 1.714 121.923 120.200 0.014 0.000 2.698 211 E HA 0.466 4.815 4.350 -0.001 0.000 0.242 211 E C -0.235 176.378 176.600 0.021 0.000 1.243 211 E CA -0.419 55.988 56.400 0.012 0.000 1.483 211 E CB -0.051 29.650 29.700 0.002 0.000 1.495 211 E HN 0.866 nan 8.360 nan 0.000 0.440 212 N N -0.317 118.408 118.700 0.040 0.000 2.525 212 N HA 0.455 5.195 4.740 -0.001 0.000 0.270 212 N C -0.843 174.707 175.510 0.066 0.000 1.321 212 N CA -1.027 52.057 53.050 0.057 0.000 0.797 212 N CB 1.451 39.989 38.487 0.084 0.000 1.529 212 N HN 0.227 nan 8.380 nan 0.000 0.491 213 I N 0.802 121.404 120.570 0.052 0.000 2.710 213 I HA 0.011 4.180 4.170 -0.001 0.000 0.286 213 I C 1.285 177.440 176.117 0.063 0.000 1.181 213 I CA 0.579 61.896 61.300 0.028 0.000 1.430 213 I CB 0.752 38.739 38.000 -0.022 0.000 1.367 213 I HN 0.719 nan 8.210 nan 0.000 0.577 214 T N 1.848 116.446 114.554 0.074 0.000 3.043 214 T HA 0.335 4.684 4.350 -0.001 0.000 0.272 214 T C 0.046 174.785 174.700 0.064 0.000 0.990 214 T CA -0.210 61.990 62.100 0.167 0.000 0.897 214 T CB 0.137 69.168 68.868 0.273 0.000 1.111 214 T HN 0.242 nan 8.240 nan 0.000 0.529 215 V N 2.291 122.204 119.914 -0.001 0.000 2.686 215 V HA 0.590 4.709 4.120 -0.001 0.000 0.306 215 V C -1.375 174.697 176.094 -0.036 0.000 1.065 215 V CA -0.999 61.294 62.300 -0.011 0.000 0.894 215 V CB 2.002 33.837 31.823 0.019 0.000 1.004 215 V HN 0.396 nan 8.190 nan 0.000 0.424 216 N N 3.288 121.959 118.700 -0.049 0.000 2.287 216 N HA 0.444 5.184 4.740 -0.001 0.000 0.289 216 N C -1.505 174.006 175.510 0.002 0.000 1.066 216 N CA -0.688 52.335 53.050 -0.046 0.000 0.841 216 N CB 3.067 41.481 38.487 -0.122 0.000 1.599 216 N HN 0.648 nan 8.380 nan 0.000 0.476 217 Q N 1.139 120.989 119.800 0.082 0.000 2.341 217 Q HA 0.409 4.748 4.340 -0.001 0.000 0.268 217 Q C -0.886 175.176 176.000 0.104 0.000 1.013 217 Q CA -0.418 55.499 55.803 0.189 0.000 0.798 217 Q CB 1.953 30.917 28.738 0.378 0.000 1.253 217 Q HN 0.410 nan 8.270 nan 0.000 0.457 218 T N 3.260 117.804 114.554 -0.016 0.000 2.807 218 T HA 0.511 4.861 4.350 -0.001 0.000 0.279 218 T C -0.225 174.497 174.700 0.036 0.000 0.993 218 T CA -0.554 61.514 62.100 -0.054 0.000 0.970 218 T CB 0.833 69.614 68.868 -0.145 0.000 0.950 218 T HN 0.324 nan 8.240 nan 0.000 0.441 219 L N 3.791 125.065 121.223 0.084 0.000 2.309 219 L HA 0.653 4.992 4.340 -0.001 0.000 0.282 219 L C -0.992 175.891 176.870 0.021 0.000 1.036 219 L CA -1.039 53.867 54.840 0.110 0.000 0.806 219 L CB 1.219 43.360 42.059 0.137 0.000 1.220 219 L HN 0.375 nan 8.230 nan 0.000 0.429 220 L N 2.572 123.794 121.223 -0.002 0.000 2.370 220 L HA 0.517 4.856 4.340 -0.001 0.000 0.266 220 L C -0.425 176.382 176.870 -0.105 0.000 1.002 220 L CA -0.342 54.415 54.840 -0.139 0.000 0.818 220 L CB 2.062 43.948 42.059 -0.289 0.000 1.325 220 L HN 0.463 nan 8.230 nan 0.000 0.418 221 E N 1.462 121.553 120.200 -0.183 0.000 2.199 221 E HA 0.476 4.825 4.350 -0.001 0.000 0.265 221 E C -1.377 175.106 176.600 -0.195 0.000 0.882 221 E CA -0.537 55.819 56.400 -0.073 0.000 0.759 221 E CB 1.815 31.502 29.700 -0.022 0.000 1.148 221 E HN 0.255 nan 8.360 nan 0.000 0.412 222 F N 1.092 121.045 119.950 0.005 0.000 2.370 222 F HA 0.149 4.676 4.527 -0.001 0.000 0.319 222 F C 1.921 177.720 175.800 -0.001 0.000 1.129 222 F CA -0.206 57.795 58.000 0.001 0.000 1.109 222 F CB 0.688 39.688 39.000 -0.001 0.000 1.262 222 F HN 0.543 nan 8.300 nan 0.000 0.534 223 E N 0.181 120.495 120.200 0.189 0.000 2.153 223 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 223 E C 1.042 177.696 176.600 0.090 0.000 0.988 223 E CA 1.458 57.917 56.400 0.097 0.000 0.811 223 E CB -0.124 29.622 29.700 0.078 0.000 0.746 223 E HN 0.598 nan 8.360 nan 0.000 0.466 224 D N -1.341 119.124 120.400 0.108 0.000 2.319 224 D HA 0.038 4.677 4.640 -0.001 0.000 0.230 224 D C 1.191 177.530 176.300 0.066 0.000 1.094 224 D CA 0.725 54.763 54.000 0.063 0.000 0.856 224 D CB 0.410 41.229 40.800 0.032 0.000 0.915 224 D HN 0.230 nan 8.370 nan 0.000 0.517 225 G N -0.092 108.767 108.800 0.098 0.000 2.234 225 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.235 225 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.235 225 G C 0.404 175.368 174.900 0.106 0.000 0.997 225 G CA 0.032 45.181 45.100 0.082 0.000 0.623 225 G HN 0.461 nan 8.290 nan 0.000 0.514 226 K N 0.424 120.896 120.400 0.121 0.000 2.187 226 K HA 0.546 4.865 4.320 -0.001 0.000 0.247 226 K C 0.586 177.351 176.600 0.275 0.000 1.019 226 K CA 0.360 56.708 56.287 0.102 0.000 0.893 226 K CB 0.261 32.722 32.500 -0.066 0.000 1.025 226 K HN 0.429 nan 8.250 nan 0.000 0.500 227 Q N -0.756 119.185 119.800 0.234 0.000 2.456 227 Q HA 0.693 5.033 4.340 -0.001 0.000 0.283 227 Q C -1.656 174.557 176.000 0.355 0.000 1.084 227 Q CA -1.040 54.949 55.803 0.310 0.000 0.801 227 Q CB 2.438 31.276 28.738 0.167 0.000 1.434 227 Q HN 0.649 nan 8.270 nan 0.000 0.419 228 A N 0.989 124.028 122.820 0.365 0.000 2.594 228 A HA 0.608 4.928 4.320 -0.001 0.000 0.295 228 A C -2.338 175.398 177.584 0.254 0.000 1.071 228 A CA -0.487 51.749 52.037 0.332 0.000 0.685 228 A CB 1.201 20.469 19.000 0.448 0.000 1.285 228 A HN 0.664 nan 8.150 nan 0.000 0.405 229 Y N 1.521 121.897 120.300 0.128 0.000 2.377 229 Y HA 0.713 5.262 4.550 -0.001 0.000 0.339 229 Y C -1.225 174.720 175.900 0.075 0.000 1.011 229 Y CA -1.292 56.862 58.100 0.090 0.000 1.093 229 Y CB 1.645 40.160 38.460 0.092 0.000 1.201 229 Y HN 0.810 nan 8.280 nan 0.000 0.455 230 L N 6.154 126.916 121.223 -0.769 0.000 2.406 230 L HA 0.815 5.154 4.340 -0.001 0.000 0.272 230 L C -0.672 175.627 176.870 -0.952 0.000 0.980 230 L CA -0.265 54.137 54.840 -0.730 0.000 0.831 230 L CB 1.754 43.623 42.059 -0.318 0.000 1.253 230 L HN 0.834 nan 8.230 nan 0.000 0.406 231 G N 2.440 110.755 108.800 -0.809 0.000 2.335 231 G HA2 0.567 4.526 3.960 -0.001 0.000 0.316 231 G HA3 0.567 4.526 3.960 -0.001 0.000 0.316 231 G C -0.696 174.095 174.900 -0.181 0.000 1.129 231 G CA -0.114 44.785 45.100 -0.335 0.000 0.899 231 G HN 0.726 nan 8.290 nan 0.000 0.448 232 T N 0.146 114.607 114.554 -0.156 0.000 2.848 232 T HA 0.615 4.965 4.350 -0.001 0.000 0.285 232 T C -0.755 173.855 174.700 -0.150 0.000 0.995 232 T CA -1.127 60.861 62.100 -0.187 0.000 0.970 232 T CB 2.169 70.865 68.868 -0.288 0.000 0.976 232 T HN 0.418 nan 8.240 nan 0.000 0.441 233 N N 1.612 120.241 118.700 -0.119 0.000 2.425 233 N HA 0.223 4.962 4.740 -0.001 0.000 0.289 233 N C -1.452 174.121 175.510 0.105 0.000 1.074 233 N CA -0.481 52.568 53.050 -0.001 0.000 0.905 233 N CB 1.862 40.390 38.487 0.068 0.000 1.586 233 N HN 0.730 nan 8.380 nan 0.000 0.490 234 W N 2.458 123.750 121.300 -0.014 0.000 3.067 234 W HA 0.497 5.156 4.660 -0.001 0.000 0.417 234 W C 0.545 177.078 176.519 0.024 0.000 1.029 234 W CA -0.395 56.940 57.345 -0.017 0.000 1.992 234 W CB -0.286 29.151 29.460 -0.038 0.000 1.122 234 W HN 0.684 nan 8.180 nan 0.000 0.681 235 A N 0.100 123.068 122.820 0.247 0.000 2.594 235 A HA 0.505 4.824 4.320 -0.001 0.000 0.292 235 A C -0.024 177.656 177.584 0.160 0.000 1.026 235 A CA 0.221 52.383 52.037 0.208 0.000 0.983 235 A CB -0.777 18.386 19.000 0.271 0.000 1.233 235 A HN 0.107 nan 8.150 nan 0.000 0.519 236 C N -4.235 115.146 119.300 0.135 0.000 3.311 236 C HA 0.765 5.224 4.460 -0.001 0.000 0.325 236 C C -3.280 171.770 174.990 0.100 0.000 1.352 236 C CA -1.969 57.111 59.018 0.103 0.000 1.308 236 C CB 0.904 28.707 27.740 0.105 0.000 1.619 236 C HN 0.138 nan 8.230 nan 0.000 0.469 237 P HA 0.287 nan 4.420 nan 0.000 0.268 237 P C 0.476 177.844 177.300 0.113 0.000 1.208 237 P CA 0.951 64.104 63.100 0.089 0.000 0.777 237 P CB 0.228 31.973 31.700 0.075 0.000 0.875 238 G N 1.144 110.023 108.800 0.131 0.000 2.353 238 G HA2 0.353 4.312 3.960 -0.001 0.000 0.239 238 G HA3 0.353 4.312 3.960 -0.001 0.000 0.239 238 G C -0.762 174.228 174.900 0.150 0.000 1.295 238 G CA 0.005 45.203 45.100 0.164 0.000 0.884 238 G HN 0.362 nan 8.290 nan 0.000 0.537 239 V N 2.564 122.573 119.914 0.158 0.000 2.760 239 V HA 0.572 4.691 4.120 -0.001 0.000 0.309 239 V C -1.150 175.013 176.094 0.115 0.000 1.077 239 V CA -0.736 61.639 62.300 0.126 0.000 0.910 239 V CB 1.960 33.843 31.823 0.100 0.000 1.008 239 V HN 0.703 nan 8.190 nan 0.000 0.424 240 F N 4.399 124.278 119.950 -0.117 0.000 2.659 240 F HA 0.756 5.283 4.527 -0.001 0.000 0.342 240 F C -0.062 175.647 175.800 -0.152 0.000 1.168 240 F CA -0.127 57.699 58.000 -0.291 0.000 1.003 240 F CB 1.683 40.381 39.000 -0.505 0.000 1.267 240 F HN 0.568 nan 8.300 nan 0.000 0.463 241 S N 5.709 121.353 115.700 -0.093 0.000 2.579 241 S HA 0.883 5.352 4.470 -0.001 0.000 0.272 241 S C -1.288 173.351 174.600 0.066 0.000 1.141 241 S CA -0.799 57.437 58.200 0.060 0.000 0.843 241 S CB 2.124 65.371 63.200 0.078 0.000 1.122 241 S HN 0.487 nan 8.310 nan 0.000 0.468 242 I N 1.847 122.544 120.570 0.211 0.000 2.548 242 I HA 0.391 4.560 4.170 -0.001 0.000 0.287 242 I C -1.496 174.703 176.117 0.136 0.000 1.103 242 I CA -0.722 60.678 61.300 0.167 0.000 1.049 242 I CB 2.171 40.287 38.000 0.193 0.000 1.232 242 I HN 0.563 nan 8.210 nan 0.000 0.429 243 N N 5.863 124.600 118.700 0.062 0.000 2.372 243 N HA 0.552 5.291 4.740 -0.001 0.000 0.285 243 N C -0.935 174.368 175.510 -0.346 0.000 1.008 243 N CA -0.462 52.504 53.050 -0.140 0.000 0.880 243 N CB 2.971 41.457 38.487 -0.002 0.000 1.239 243 N HN 0.166 nan 8.380 nan 0.000 0.484 244 V N 2.843 122.418 119.914 -0.566 0.000 2.448 244 V HA 0.385 4.504 4.120 -0.001 0.000 0.295 244 V C -1.037 174.659 176.094 -0.664 0.000 1.025 244 V CA -0.711 61.320 62.300 -0.449 0.000 0.859 244 V CB 0.721 32.378 31.823 -0.276 0.000 0.988 244 V HN 0.477 nan 8.190 nan 0.000 0.431 245 Y N 2.665 122.906 120.300 -0.099 0.000 2.342 245 Y HA 0.721 5.270 4.550 -0.001 0.000 0.338 245 Y C 0.807 176.665 175.900 -0.069 0.000 0.965 245 Y CA -0.368 57.680 58.100 -0.088 0.000 1.159 245 Y CB 1.866 40.307 38.460 -0.032 0.000 1.157 245 Y HN 0.730 nan 8.280 nan 0.000 0.486 246 G N 0.047 108.864 108.800 0.028 0.000 2.489 246 G HA2 0.378 4.338 3.960 -0.001 0.000 0.327 246 G HA3 0.378 4.338 3.960 -0.001 0.000 0.327 246 G C 0.701 175.637 174.900 0.060 0.000 1.189 246 G CA -0.502 44.608 45.100 0.017 0.000 0.962 246 G HN 0.601 nan 8.290 nan 0.000 0.486 247 T N -2.065 112.526 114.554 0.062 0.000 2.995 247 T HA 0.004 4.353 4.350 -0.001 0.000 0.269 247 T C 1.575 176.370 174.700 0.158 0.000 1.091 247 T CA 1.179 63.338 62.100 0.099 0.000 1.128 247 T CB -0.044 68.865 68.868 0.068 0.000 0.891 247 T HN 0.464 nan 8.240 nan 0.000 0.492 248 K N 0.469 120.946 120.400 0.127 0.000 2.399 248 K HA 0.648 4.968 4.320 -0.001 0.000 0.196 248 K C 0.503 177.171 176.600 0.114 0.000 1.103 248 K CA 0.231 56.638 56.287 0.200 0.000 0.986 248 K CB 1.039 33.621 32.500 0.137 0.000 0.952 248 K HN 0.405 nan 8.250 nan 0.000 0.541 249 A N 0.899 123.727 122.820 0.012 0.000 2.609 249 A HA 0.565 4.885 4.320 -0.001 0.000 0.291 249 A C -1.645 175.863 177.584 -0.128 0.000 1.096 249 A CA -0.973 51.019 52.037 -0.074 0.000 0.684 249 A CB 1.112 20.076 19.000 -0.059 0.000 1.282 249 A HN -0.018 nan 8.150 nan 0.000 0.412 250 N N -0.012 118.560 118.700 -0.213 0.000 2.384 250 N HA 0.727 5.466 4.740 -0.001 0.000 0.301 250 N C -1.309 173.851 175.510 -0.583 0.000 1.133 250 N CA -0.326 52.462 53.050 -0.436 0.000 0.853 250 N CB 1.630 39.813 38.487 -0.507 0.000 1.241 250 N HN 0.565 nan 8.380 nan 0.000 0.502 251 L N 1.322 122.109 121.223 -0.727 0.000 2.362 251 L HA 0.553 4.892 4.340 -0.001 0.000 0.275 251 L C -1.099 175.349 176.870 -0.704 0.000 0.998 251 L CA -0.719 53.804 54.840 -0.528 0.000 0.820 251 L CB 1.053 42.956 42.059 -0.261 0.000 1.270 251 L HN 0.331 nan 8.230 nan 0.000 0.415 252 F N 2.628 122.572 119.950 -0.010 0.000 2.434 252 F HA 0.381 4.908 4.527 -0.001 0.000 0.355 252 F C -0.342 175.540 175.800 0.136 0.000 1.115 252 F CA -0.708 57.309 58.000 0.029 0.000 1.010 252 F CB 1.046 40.056 39.000 0.017 0.000 1.234 252 F HN 0.247 nan 8.300 nan 0.000 0.439 253 Y N 3.434 123.829 120.300 0.158 0.000 2.409 253 Y HA 0.607 5.156 4.550 -0.001 0.000 0.339 253 Y C -0.826 175.177 175.900 0.171 0.000 1.033 253 Y CA -0.686 57.502 58.100 0.147 0.000 1.094 253 Y CB 1.255 39.775 38.460 0.100 0.000 1.210 253 Y HN 0.508 nan 8.280 nan 0.000 0.456 254 Q N 5.287 124.855 119.800 -0.386 0.000 2.372 254 Q HA 0.474 4.813 4.340 -0.001 0.000 0.273 254 Q C -2.075 173.577 176.000 -0.580 0.000 1.078 254 Q CA -1.125 54.474 55.803 -0.340 0.000 0.806 254 Q CB 3.207 31.893 28.738 -0.086 0.000 1.332 254 Q HN 0.790 nan 8.270 nan 0.000 0.435 255 L N 1.846 122.859 121.223 -0.350 0.000 2.386 255 L HA 0.435 4.775 4.340 -0.001 0.000 0.271 255 L C -1.085 175.783 176.870 -0.004 0.000 0.993 255 L CA -0.381 54.320 54.840 -0.232 0.000 0.819 255 L CB 1.812 43.666 42.059 -0.342 0.000 1.294 255 L HN 0.436 nan 8.230 nan 0.000 0.414 256 D N 3.176 123.629 120.400 0.089 0.000 2.468 256 D HA 0.048 4.688 4.640 -0.001 0.000 0.218 256 D C 0.837 177.292 176.300 0.259 0.000 1.155 256 D CA -0.059 54.064 54.000 0.206 0.000 0.924 256 D CB 0.094 41.059 40.800 0.275 0.000 1.029 256 D HN 0.497 nan 8.370 nan 0.000 0.515 257 F N 2.593 122.579 119.950 0.059 0.000 2.346 257 F HA -0.217 4.309 4.527 -0.001 0.000 0.301 257 F C 2.384 178.296 175.800 0.187 0.000 1.070 257 F CA 1.538 59.569 58.000 0.051 0.000 1.407 257 F CB -0.054 38.942 39.000 -0.007 0.000 1.072 257 F HN 0.410 nan 8.300 nan 0.000 0.543 258 S N -1.949 113.885 115.700 0.222 0.000 2.474 258 S HA -0.242 4.228 4.470 -0.001 0.000 0.235 258 S C 1.480 175.996 174.600 -0.139 0.000 0.997 258 S CA 0.836 59.072 58.200 0.059 0.000 0.949 258 S CB -1.037 62.185 63.200 0.037 0.000 0.766 258 S HN 0.536 nan 8.310 nan 0.000 0.517 259 W N 0.684 121.949 121.300 -0.058 0.000 3.316 259 W HA 0.427 5.086 4.660 -0.002 0.000 0.327 259 W C 1.652 178.153 176.519 -0.031 0.000 1.232 259 W CA -1.280 55.992 57.345 -0.122 0.000 1.805 259 W CB -0.238 29.045 29.460 -0.295 0.000 1.090 259 W HN 0.325 nan 8.180 nan 0.000 0.654 260 W N 1.404 122.597 121.300 -0.178 0.000 2.318 260 W HA -0.313 4.346 4.660 -0.001 0.000 0.313 260 W C 2.094 178.644 176.519 0.050 0.000 1.221 260 W CA 2.579 59.774 57.345 -0.251 0.000 1.266 260 W CB -0.832 28.044 29.460 -0.973 0.000 1.150 260 W HN -0.001 nan 8.180 nan 0.000 0.496 261 S N 0.500 116.244 115.700 0.075 0.000 2.489 261 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 261 S C 0.446 174.979 174.600 -0.111 0.000 0.995 261 S CA 0.796 58.976 58.200 -0.032 0.000 0.934 261 S CB -0.858 62.385 63.200 0.072 0.000 0.771 261 S HN 0.256 nan 8.310 nan 0.000 0.522 262 N N 2.937 121.613 118.700 -0.040 0.000 3.178 262 N HA 0.223 4.962 4.740 -0.001 0.000 0.300 262 N C 1.037 176.578 175.510 0.052 0.000 1.242 262 N CA 0.374 53.437 53.050 0.022 0.000 1.192 262 N CB 0.569 39.142 38.487 0.143 0.000 1.463 262 N HN 0.532 nan 8.380 nan 0.000 0.539 263 S N -0.025 115.600 115.700 -0.125 0.000 2.419 263 S HA -0.218 4.251 4.470 -0.001 0.000 0.233 263 S C 1.415 175.951 174.600 -0.108 0.000 1.016 263 S CA 1.054 59.071 58.200 -0.305 0.000 0.974 263 S CB -0.151 62.572 63.200 -0.795 0.000 0.786 263 S HN 0.538 nan 8.310 nan 0.000 0.492 264 D N 1.852 122.220 120.400 -0.055 0.000 2.347 264 D HA -0.038 4.601 4.640 -0.001 0.000 0.213 264 D C 1.458 177.797 176.300 0.066 0.000 0.985 264 D CA 0.939 54.937 54.000 -0.004 0.000 0.879 264 D CB -0.218 40.569 40.800 -0.020 0.000 0.919 264 D HN 0.640 nan 8.370 nan 0.000 0.526 265 V N -4.077 115.912 119.914 0.124 0.000 3.166 265 V HA 0.279 4.398 4.120 -0.001 0.000 0.332 265 V C 1.462 177.690 176.094 0.224 0.000 1.434 265 V CA -0.138 62.252 62.300 0.150 0.000 1.121 265 V CB -0.082 31.831 31.823 0.149 0.000 1.062 265 V HN -0.115 nan 8.190 nan 0.000 0.489 266 T N 0.784 115.485 114.554 0.245 0.000 2.699 266 T HA -0.205 4.145 4.350 -0.001 0.000 0.268 266 T C 1.520 176.364 174.700 0.239 0.000 1.036 266 T CA 2.487 64.747 62.100 0.267 0.000 1.147 266 T CB -0.382 68.619 68.868 0.223 0.000 0.862 266 T HN 0.574 nan 8.240 nan 0.000 0.446 267 D N 0.988 121.522 120.400 0.223 0.000 2.221 267 D HA -0.084 4.556 4.640 -0.001 0.000 0.204 267 D C 2.071 178.516 176.300 0.242 0.000 0.982 267 D CA 0.841 55.024 54.000 0.304 0.000 0.857 267 D CB -0.143 40.882 40.800 0.374 0.000 0.934 267 D HN 0.600 nan 8.370 nan 0.000 0.475 268 E N -0.353 119.899 120.200 0.087 0.000 2.338 268 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 268 E C 0.347 176.715 176.600 -0.388 0.000 1.007 268 E CA 0.577 56.878 56.400 -0.164 0.000 0.849 268 E CB -0.075 29.453 29.700 -0.285 0.000 0.774 268 E HN 0.467 nan 8.360 nan 0.000 0.506 269 H N -0.053 118.919 119.070 -0.163 0.000 2.539 269 H HA 0.212 4.768 4.556 -0.001 0.000 0.293 269 H C -0.399 174.905 175.328 -0.039 0.000 1.156 269 H CA -0.312 55.620 56.048 -0.193 0.000 1.012 269 H CB 0.282 29.802 29.762 -0.403 0.000 1.600 269 H HN -0.015 nan 8.280 nan 0.000 0.538 270 S N -0.988 114.760 115.700 0.079 0.000 2.618 270 S HA 0.741 5.210 4.470 -0.001 0.000 0.277 270 S C -0.455 174.229 174.600 0.139 0.000 1.138 270 S CA -0.797 57.455 58.200 0.087 0.000 0.844 270 S CB 2.682 66.009 63.200 0.213 0.000 1.127 270 S HN 0.055 nan 8.310 nan 0.000 0.474 271 T N 1.805 116.425 114.554 0.111 0.000 2.886 271 T HA 0.649 4.998 4.350 -0.001 0.000 0.292 271 T C -1.676 173.213 174.700 0.315 0.000 1.012 271 T CA -0.460 61.746 62.100 0.176 0.000 0.982 271 T CB 1.308 70.223 68.868 0.079 0.000 1.018 271 T HN 0.723 nan 8.240 nan 0.000 0.451 272 L N 4.642 126.107 121.223 0.403 0.000 2.376 272 L HA 0.709 5.048 4.340 -0.001 0.000 0.275 272 L C -1.652 175.372 176.870 0.257 0.000 0.987 272 L CA -0.737 54.343 54.840 0.399 0.000 0.828 272 L CB 1.000 43.348 42.059 0.482 0.000 1.249 272 L HN 0.499 nan 8.230 nan 0.000 0.409 273 I N 4.300 125.006 120.570 0.228 0.000 2.509 273 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 273 I C -0.276 175.929 176.117 0.146 0.000 1.020 273 I CA -0.652 60.765 61.300 0.194 0.000 1.088 273 I CB 1.815 39.959 38.000 0.239 0.000 1.267 273 I HN 0.634 nan 8.210 nan 0.000 0.430 274 K N 6.126 126.582 120.400 0.092 0.000 2.265 274 K HA 0.412 4.732 4.320 -0.001 0.000 0.267 274 K C -0.327 176.302 176.600 0.049 0.000 0.994 274 K CA -0.644 55.656 56.287 0.023 0.000 0.860 274 K CB 1.297 33.804 32.500 0.012 0.000 1.099 274 K HN 0.614 nan 8.250 nan 0.000 0.448 275 R N 4.199 124.715 120.500 0.026 0.000 2.229 275 R HA 0.147 4.486 4.340 -0.001 0.000 0.332 275 R C -0.999 175.252 176.300 -0.081 0.000 0.989 275 R CA -0.294 55.834 56.100 0.047 0.000 0.842 275 R CB 0.734 31.149 30.300 0.191 0.000 1.119 275 R HN 0.835 nan 8.270 nan 0.000 0.456 276 E N 3.569 123.713 120.200 -0.095 0.000 2.429 276 E HA 0.242 4.591 4.350 -0.001 0.000 0.276 276 E C -1.232 175.267 176.600 -0.168 0.000 0.953 276 E CA -1.006 55.303 56.400 -0.152 0.000 0.787 276 E CB 0.782 30.469 29.700 -0.021 0.000 1.307 276 E HN 0.252 nan 8.360 nan 0.000 0.458 277 F N 1.105 121.076 119.950 0.036 0.000 2.578 277 F HA 0.162 4.689 4.527 -0.001 0.000 0.381 277 F C 1.572 177.388 175.800 0.027 0.000 1.069 277 F CA 0.582 58.600 58.000 0.031 0.000 1.231 277 F CB 0.808 39.823 39.000 0.025 0.000 1.086 277 F HN 0.798 nan 8.300 nan 0.000 0.564 278 A N 2.172 125.105 122.820 0.188 0.000 2.019 278 A HA 0.077 4.396 4.320 -0.001 0.000 0.219 278 A C 1.159 178.807 177.584 0.107 0.000 1.164 278 A CA 1.756 53.861 52.037 0.113 0.000 0.644 278 A CB -0.150 18.901 19.000 0.084 0.000 0.805 278 A HN 0.639 nan 8.150 nan 0.000 0.449 287 R N -0.117 120.443 120.500 0.099 0.000 2.257 287 R HA 0.425 4.765 4.340 -0.001 0.000 0.195 287 R C -0.451 175.928 176.300 0.131 0.000 0.921 287 R CA 0.466 56.625 56.100 0.099 0.000 1.069 287 R CB 0.915 31.247 30.300 0.053 0.000 1.115 287 R HN -0.012 nan 8.270 nan 0.000 0.571 288 I N 0.581 121.252 120.570 0.168 0.000 2.769 288 I HA 0.300 4.469 4.170 -0.001 0.000 0.298 288 I C -1.071 175.137 176.117 0.152 0.000 1.128 288 I CA -0.529 60.850 61.300 0.132 0.000 1.031 288 I CB 2.491 40.541 38.000 0.085 0.000 1.235 288 I HN -0.143 nan 8.210 nan 0.000 0.423 289 L N 5.377 126.645 121.223 0.074 0.000 2.331 289 L HA 0.736 5.075 4.340 -0.001 0.000 0.275 289 L C -0.377 176.501 176.870 0.013 0.000 1.022 289 L CA -0.782 54.057 54.840 -0.001 0.000 0.812 289 L CB 1.567 43.593 42.059 -0.056 0.000 1.257 289 L HN 0.608 nan 8.230 nan 0.000 0.435 290 R N -0.359 120.144 120.500 0.005 0.000 2.795 290 R HA 0.596 4.936 4.340 -0.001 0.000 0.275 290 R C -1.792 174.521 176.300 0.023 0.000 0.981 290 R CA -0.998 55.114 56.100 0.019 0.000 0.917 290 R CB 1.956 32.273 30.300 0.028 0.000 1.202 290 R HN 0.319 nan 8.270 nan 0.000 0.469 291 D N 1.774 122.195 120.400 0.035 0.000 2.233 291 D HA 0.349 4.989 4.640 -0.001 0.000 0.240 291 D C -0.606 175.724 176.300 0.049 0.000 1.074 291 D CA -0.413 53.622 54.000 0.058 0.000 0.838 291 D CB 2.224 43.063 40.800 0.065 0.000 1.124 291 D HN 0.234 nan 8.370 nan 0.000 0.475 292 V N 2.521 122.468 119.914 0.056 0.000 2.555 292 V HA 0.249 4.368 4.120 -0.001 0.000 0.302 292 V C 0.415 176.543 176.094 0.057 0.000 1.038 292 V CA -0.981 61.346 62.300 0.045 0.000 0.887 292 V CB 2.248 34.093 31.823 0.037 0.000 0.991 292 V HN 0.319 nan 8.190 nan 0.000 0.434 293 K N 3.308 123.734 120.400 0.044 0.000 2.276 293 K HA 0.460 4.779 4.320 -0.001 0.000 0.283 293 K C -1.001 175.629 176.600 0.049 0.000 1.044 293 K CA -0.214 56.103 56.287 0.050 0.000 0.944 293 K CB 1.387 33.899 32.500 0.020 0.000 1.012 293 K HN 0.498 nan 8.250 nan 0.000 0.472 294 V N 4.283 124.251 119.914 0.091 0.000 2.439 294 V HA 0.159 4.278 4.120 -0.001 0.000 0.282 294 V C 0.032 176.170 176.094 0.074 0.000 1.039 294 V CA -0.799 61.566 62.300 0.109 0.000 0.913 294 V CB 1.456 33.380 31.823 0.168 0.000 0.983 294 V HN 0.769 nan 8.190 nan 0.000 0.460 295 D N 3.682 124.081 120.400 -0.000 0.000 2.229 295 D HA 0.710 5.349 4.640 -0.001 0.000 0.249 295 D C -0.624 175.660 176.300 -0.028 0.000 1.027 295 D CA 0.219 54.115 54.000 -0.173 0.000 0.923 295 D CB 1.985 42.705 40.800 -0.133 0.000 1.174 295 D HN 0.436 nan 8.370 nan 0.000 0.443 296 F N -1.770 118.189 119.950 0.015 0.000 2.678 296 F HA 0.326 4.852 4.527 -0.001 0.000 0.308 296 F C -0.233 175.575 175.800 0.013 0.000 1.118 296 F CA -1.234 56.776 58.000 0.016 0.000 0.959 296 F CB 0.731 39.745 39.000 0.024 0.000 1.305 296 F HN 0.029 nan 8.300 nan 0.000 0.443 297 E N 0.760 121.090 120.200 0.216 0.000 2.345 297 E HA 0.412 4.762 4.350 -0.001 0.000 0.259 297 E C -0.765 175.966 176.600 0.218 0.000 1.117 297 E CA -0.675 55.801 56.400 0.126 0.000 0.913 297 E CB 1.147 30.895 29.700 0.079 0.000 1.057 297 E HN 0.559 nan 8.360 nan 0.000 0.432 298 S N 0.299 116.083 115.700 0.140 0.000 2.592 298 S HA 0.295 4.765 4.470 -0.001 0.000 0.271 298 S C -0.180 174.488 174.600 0.114 0.000 1.326 298 S CA -0.749 57.546 58.200 0.158 0.000 1.024 298 S CB 1.042 64.305 63.200 0.105 0.000 0.921 298 S HN 0.340 nan 8.310 nan 0.000 0.527 299 V N 2.483 122.465 119.914 0.114 0.000 2.483 299 V HA 0.222 4.341 4.120 -0.001 0.000 0.297 299 V C -0.260 175.877 176.094 0.072 0.000 1.027 299 V CA -0.889 61.456 62.300 0.075 0.000 0.855 299 V CB 1.870 33.733 31.823 0.066 0.000 0.995 299 V HN 0.838 nan 8.190 nan 0.000 0.424 300 D N 3.457 123.865 120.400 0.012 0.000 2.385 300 D HA 0.010 4.649 4.640 -0.001 0.000 0.260 300 D C 1.396 177.628 176.300 -0.113 0.000 1.326 300 D CA 0.133 54.090 54.000 -0.071 0.000 1.023 300 D CB 0.476 41.219 40.800 -0.094 0.000 1.083 300 D HN 0.826 nan 8.370 nan 0.000 0.517 301 H N 2.055 121.056 119.070 -0.114 0.000 2.423 301 H HA -0.053 4.502 4.556 -0.001 0.000 0.297 301 H C 1.763 177.027 175.328 -0.107 0.000 1.075 301 H CA 0.840 56.819 56.048 -0.115 0.000 1.342 301 H CB -0.043 29.618 29.762 -0.169 0.000 1.395 301 H HN 0.346 nan 8.280 nan 0.000 0.530 302 L N -0.049 120.834 121.223 -0.566 0.000 2.095 302 L HA 0.020 4.360 4.340 -0.001 0.000 0.204 302 L C 2.915 179.662 176.870 -0.204 0.000 1.080 302 L CA 1.168 55.813 54.840 -0.325 0.000 0.759 302 L CB -0.392 41.392 42.059 -0.457 0.000 0.914 302 L HN 0.231 nan 8.230 nan 0.000 0.439 303 R N 0.429 120.810 120.500 -0.197 0.000 2.073 303 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 303 R C 2.223 178.473 176.300 -0.083 0.000 1.134 303 R CA 1.524 57.556 56.100 -0.113 0.000 0.952 303 R CB -0.288 29.951 30.300 -0.102 0.000 0.850 303 R HN 0.086 nan 8.270 nan 0.000 0.433 304 V N 2.224 122.099 119.914 -0.066 0.000 2.490 304 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 304 V C 2.275 178.358 176.094 -0.018 0.000 1.061 304 V CA 2.251 64.534 62.300 -0.029 0.000 1.064 304 V CB -0.509 31.308 31.823 -0.009 0.000 0.670 304 V HN 0.615 nan 8.190 nan 0.000 0.461 305 E N -0.160 120.029 120.200 -0.018 0.000 2.072 305 E HA -0.141 4.209 4.350 -0.001 0.000 0.190 305 E C 2.074 178.645 176.600 -0.048 0.000 0.982 305 E CA 1.536 57.951 56.400 0.026 0.000 0.803 305 E CB -0.456 29.319 29.700 0.124 0.000 0.755 305 E HN 0.385 nan 8.360 nan 0.000 0.453 306 V N 1.619 121.414 119.914 -0.199 0.000 2.427 306 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 306 V C 2.125 178.135 176.094 -0.141 0.000 1.051 306 V CA 2.127 64.247 62.300 -0.300 0.000 1.048 306 V CB -0.557 30.985 31.823 -0.469 0.000 0.666 306 V HN 0.259 nan 8.190 nan 0.000 0.456 307 E N -0.165 119.990 120.200 -0.076 0.000 2.204 307 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 307 E C 2.220 178.832 176.600 0.020 0.000 0.989 307 E CA 1.057 57.449 56.400 -0.013 0.000 0.824 307 E CB -0.041 29.657 29.700 -0.003 0.000 0.756 307 E HN 0.712 nan 8.360 nan 0.000 0.477 308 E N 0.409 120.615 120.200 0.011 0.000 2.085 308 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 308 E C 1.953 178.563 176.600 0.017 0.000 0.994 308 E CA 1.298 57.714 56.400 0.027 0.000 0.801 308 E CB 0.161 29.882 29.700 0.034 0.000 0.743 308 E HN 0.055 nan 8.360 nan 0.000 0.453 309 V N 1.111 121.027 119.914 0.003 0.000 2.343 309 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 309 V C 2.438 178.503 176.094 -0.048 0.000 1.051 309 V CA 1.797 64.088 62.300 -0.014 0.000 1.036 309 V CB -0.779 31.046 31.823 0.003 0.000 0.654 309 V HN 0.461 nan 8.190 nan 0.000 0.451 310 A N -0.371 122.433 122.820 -0.027 0.000 1.969 310 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 310 A C 1.987 179.519 177.584 -0.086 0.000 1.169 310 A CA 1.783 53.794 52.037 -0.042 0.000 0.635 310 A CB -0.516 18.517 19.000 0.055 0.000 0.810 310 A HN 0.518 nan 8.150 nan 0.000 0.445 311 D N 0.010 120.435 120.400 0.042 0.000 2.084 311 D HA -0.135 4.505 4.640 -0.001 0.000 0.194 311 D C 2.267 178.547 176.300 -0.033 0.000 0.990 311 D CA 2.155 56.203 54.000 0.080 0.000 0.826 311 D CB -0.537 40.329 40.800 0.111 0.000 0.971 311 D HN 0.394 nan 8.370 nan 0.000 0.453 312 V N -0.514 119.372 119.914 -0.048 0.000 2.626 312 V HA -0.136 3.983 4.120 -0.001 0.000 0.252 312 V C 2.346 178.346 176.094 -0.157 0.000 1.067 312 V CA 1.040 63.295 62.300 -0.075 0.000 1.081 312 V CB -0.779 31.012 31.823 -0.054 0.000 0.686 312 V HN 0.088 nan 8.190 nan 0.000 0.468 313 I N -0.581 119.852 120.570 -0.228 0.000 2.353 313 I HA -0.051 4.118 4.170 -0.001 0.000 0.248 313 I C 2.956 178.918 176.117 -0.257 0.000 1.119 313 I CA 1.117 62.219 61.300 -0.330 0.000 1.417 313 I CB -0.288 37.488 38.000 -0.372 0.000 1.078 313 I HN 0.149 nan 8.210 nan 0.000 0.421 314 R N 0.363 120.673 120.500 -0.316 0.000 2.100 314 R HA 0.066 4.405 4.340 -0.001 0.000 0.220 314 R C 1.277 177.466 176.300 -0.185 0.000 1.091 314 R CA 0.870 56.751 56.100 -0.365 0.000 0.986 314 R CB -0.424 29.351 30.300 -0.876 0.000 0.888 314 R HN 0.324 nan 8.270 nan 0.000 0.444 315 N N -0.283 118.347 118.700 -0.116 0.000 2.205 315 N HA 0.093 4.832 4.740 -0.001 0.000 0.201 315 N C 0.315 175.808 175.510 -0.030 0.000 1.128 315 N CA 0.740 53.771 53.050 -0.031 0.000 0.867 315 N CB 1.096 39.600 38.487 0.029 0.000 0.996 315 N HN 0.253 nan 8.380 nan 0.000 0.503 316 G N -0.141 108.625 108.800 -0.057 0.000 2.856 316 G HA2 0.257 4.217 3.960 -0.001 0.000 0.674 316 G HA3 0.257 4.217 3.960 -0.001 0.000 0.674 316 G C 0.116 175.001 174.900 -0.024 0.000 1.519 316 G CA -0.136 44.939 45.100 -0.043 0.000 0.940 316 G HN 0.741 nan 8.290 nan 0.000 0.564 317 G N -1.654 107.137 108.800 -0.016 0.000 2.384 317 G HA2 0.650 4.609 3.960 -0.001 0.000 0.668 317 G HA3 0.650 4.609 3.960 -0.001 0.000 0.668 317 G C -0.396 174.507 174.900 0.004 0.000 1.280 317 G CA 0.944 46.045 45.100 0.001 0.000 0.992 317 G HN 2.849 nan 8.290 nan 0.000 0.512 318 E N -1.135 119.077 120.200 0.021 0.000 2.227 318 E HA 0.902 5.251 4.350 -0.001 0.000 0.268 318 E C 0.765 177.391 176.600 0.043 0.000 0.907 318 E CA 0.207 56.629 56.400 0.036 0.000 0.786 318 E CB 1.367 31.095 29.700 0.047 0.000 1.191 318 E HN 2.107 nan 8.360 nan 0.000 0.411 319 T N -1.873 112.714 114.554 0.055 0.000 2.754 319 T HA 0.226 4.576 4.350 -0.001 0.000 0.286 319 T C 0.901 175.643 174.700 0.069 0.000 0.997 319 T CA 0.242 62.374 62.100 0.055 0.000 0.982 319 T CB 1.009 69.906 68.868 0.049 0.000 1.027 319 T HN 0.587 nan 8.240 nan 0.000 0.529 320 E N -0.289 119.952 120.200 0.068 0.000 2.150 320 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 320 E C 0.178 176.830 176.600 0.087 0.000 0.985 320 E CA 0.746 57.194 56.400 0.079 0.000 0.814 320 E CB -0.043 29.700 29.700 0.071 0.000 0.752 320 E HN 0.621 nan 8.360 nan 0.000 0.466 321 I N 0.534 121.156 120.570 0.087 0.000 2.563 321 I HA 0.312 4.481 4.170 -0.001 0.000 0.276 321 I C 0.367 176.574 176.117 0.150 0.000 1.074 321 I CA -0.797 60.564 61.300 0.102 0.000 1.124 321 I CB 1.530 39.589 38.000 0.098 0.000 1.225 321 I HN -0.103 nan 8.210 nan 0.000 0.482 322 G N 2.766 111.684 108.800 0.198 0.000 2.532 322 G HA2 0.511 4.470 3.960 -0.001 0.000 0.291 322 G HA3 0.511 4.470 3.960 -0.001 0.000 0.291 322 G C 0.929 176.050 174.900 0.368 0.000 1.349 322 G CA 0.046 45.354 45.100 0.346 0.000 1.038 322 G HN 0.615 nan 8.290 nan 0.000 0.518 323 A N -1.473 121.509 122.820 0.270 0.000 2.015 323 A HA 0.196 4.515 4.320 -0.001 0.000 0.219 323 A C 2.336 179.956 177.584 0.060 0.000 1.163 323 A CA 2.334 54.404 52.037 0.054 0.000 0.646 323 A CB -0.890 17.878 19.000 -0.387 0.000 0.806 323 A HN 0.932 nan 8.150 nan 0.000 0.448 324 E N -0.251 119.981 120.200 0.053 0.000 2.028 324 E HA 0.098 4.447 4.350 -0.001 0.000 0.190 324 E C 2.370 179.004 176.600 0.057 0.000 0.984 324 E CA 1.744 58.168 56.400 0.041 0.000 0.800 324 E CB -1.285 28.434 29.700 0.031 0.000 0.758 324 E HN 0.992 nan 8.360 nan 0.000 0.448 325 A N 0.943 123.807 122.820 0.072 0.000 1.903 325 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 325 A C 2.710 180.325 177.584 0.050 0.000 1.191 325 A CA 2.621 54.694 52.037 0.059 0.000 0.638 325 A CB -0.738 18.305 19.000 0.071 0.000 0.823 325 A HN 0.434 nan 8.150 nan 0.000 0.451 326 S N -0.757 115.012 115.700 0.115 0.000 2.368 326 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 326 S C 1.892 176.568 174.600 0.126 0.000 1.029 326 S CA 1.157 59.455 58.200 0.164 0.000 0.988 326 S CB -0.472 62.922 63.200 0.323 0.000 0.838 326 S HN 0.549 nan 8.310 nan 0.000 0.462 327 L N 1.623 122.905 121.223 0.099 0.000 2.042 327 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 327 L C 2.574 179.466 176.870 0.035 0.000 1.076 327 L CA 1.507 56.383 54.840 0.061 0.000 0.749 327 L CB -0.200 41.882 42.059 0.038 0.000 0.893 327 L HN 0.200 nan 8.230 nan 0.000 0.432 328 R N -0.350 120.166 120.500 0.026 0.000 2.189 328 R HA -0.153 4.186 4.340 -0.001 0.000 0.223 328 R C 1.883 178.180 176.300 -0.004 0.000 1.092 328 R CA 1.261 57.364 56.100 0.006 0.000 0.989 328 R CB -0.131 30.173 30.300 0.006 0.000 0.876 328 R HN 0.503 nan 8.270 nan 0.000 0.457 329 N N 1.121 119.823 118.700 0.002 0.000 2.058 329 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 329 N C 1.704 177.215 175.510 0.001 0.000 1.037 329 N CA 1.132 54.178 53.050 -0.006 0.000 0.848 329 N CB -0.400 38.076 38.487 -0.018 0.000 1.021 329 N HN 0.195 nan 8.380 nan 0.000 0.422 330 L N 1.072 122.309 121.223 0.024 0.000 2.046 330 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 330 L C 2.044 178.901 176.870 -0.022 0.000 1.077 330 L CA 1.686 56.529 54.840 0.005 0.000 0.747 330 L CB -0.831 41.242 42.059 0.023 0.000 0.896 330 L HN 0.134 nan 8.230 nan 0.000 0.432 331 A N -0.866 121.943 122.820 -0.019 0.000 1.948 331 A HA -0.185 4.134 4.320 -0.001 0.000 0.220 331 A C 2.275 179.826 177.584 -0.055 0.000 1.177 331 A CA 2.134 54.151 52.037 -0.033 0.000 0.636 331 A CB -1.206 17.778 19.000 -0.027 0.000 0.815 331 A HN 0.355 nan 8.150 nan 0.000 0.449 332 V N -0.482 119.395 119.914 -0.060 0.000 2.295 332 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 332 V C 2.585 178.621 176.094 -0.096 0.000 1.049 332 V CA 1.965 64.213 62.300 -0.086 0.000 1.024 332 V CB -0.774 30.995 31.823 -0.091 0.000 0.648 332 V HN 0.396 nan 8.190 nan 0.000 0.447 333 V N 0.073 119.935 119.914 -0.087 0.000 2.255 333 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 333 V C 2.324 178.358 176.094 -0.101 0.000 1.051 333 V CA 2.261 64.500 62.300 -0.102 0.000 1.018 333 V CB -0.664 31.103 31.823 -0.093 0.000 0.641 333 V HN 0.461 nan 8.190 nan 0.000 0.445 334 L N 0.117 121.294 121.223 -0.077 0.000 2.127 334 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 334 L C 2.680 179.502 176.870 -0.080 0.000 1.089 334 L CA 1.518 56.318 54.840 -0.066 0.000 0.757 334 L CB -0.854 41.176 42.059 -0.048 0.000 0.899 334 L HN 0.374 nan 8.230 nan 0.000 0.434 335 A N 0.112 122.878 122.820 -0.090 0.000 1.897 335 A HA -0.067 4.253 4.320 -0.001 0.000 0.215 335 A C 2.580 180.074 177.584 -0.150 0.000 1.181 335 A CA 1.445 53.420 52.037 -0.102 0.000 0.620 335 A CB -0.625 18.319 19.000 -0.094 0.000 0.821 335 A HN 0.364 nan 8.150 nan 0.000 0.443 336 A N -0.507 122.212 122.820 -0.169 0.000 1.940 336 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 336 A C 2.220 179.639 177.584 -0.274 0.000 1.176 336 A CA 1.808 53.706 52.037 -0.231 0.000 0.631 336 A CB -0.888 17.988 19.000 -0.208 0.000 0.814 336 A HN 0.364 nan 8.150 nan 0.000 0.446 337 V N 0.080 119.864 119.914 -0.217 0.000 2.343 337 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 337 V C 2.578 178.449 176.094 -0.373 0.000 1.051 337 V CA 2.476 64.621 62.300 -0.259 0.000 1.036 337 V CB -0.575 31.203 31.823 -0.075 0.000 0.654 337 V HN 0.673 nan 8.190 nan 0.000 0.451 338 K N 0.573 120.867 120.400 -0.176 0.000 2.063 338 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 338 K C 2.428 178.915 176.600 -0.189 0.000 1.048 338 K CA 1.969 58.191 56.287 -0.109 0.000 0.928 338 K CB -0.715 31.750 32.500 -0.058 0.000 0.713 338 K HN 0.382 nan 8.250 nan 0.000 0.442 339 S N -0.603 114.944 115.700 -0.255 0.000 2.382 339 S HA -0.096 4.373 4.470 -0.001 0.000 0.228 339 S C 1.839 176.203 174.600 -0.394 0.000 1.027 339 S CA 1.361 59.373 58.200 -0.315 0.000 0.991 339 S CB -0.344 62.592 63.200 -0.440 0.000 0.823 339 S HN 0.167 nan 8.310 nan 0.000 0.469 340 V N 2.102 121.724 119.914 -0.488 0.000 2.295 340 V HA -0.131 3.989 4.120 -0.001 0.000 0.246 340 V C 2.458 178.398 176.094 -0.258 0.000 1.049 340 V CA 2.062 64.109 62.300 -0.421 0.000 1.024 340 V CB -0.878 30.638 31.823 -0.511 0.000 0.648 340 V HN 0.621 nan 8.190 nan 0.000 0.447 341 H N 0.309 119.340 119.070 -0.064 0.000 2.403 341 H HA 0.051 4.606 4.556 -0.001 0.000 0.298 341 H C 2.100 177.417 175.328 -0.019 0.000 1.059 341 H CA 1.199 57.227 56.048 -0.034 0.000 1.363 341 H CB -0.108 29.632 29.762 -0.036 0.000 1.410 341 H HN 0.508 nan 8.280 nan 0.000 0.528 342 E N 1.377 121.607 120.200 0.050 0.000 2.489 342 E HA -0.022 4.328 4.350 -0.001 0.000 0.193 342 E C 0.151 176.775 176.600 0.041 0.000 1.057 342 E CA -0.052 56.373 56.400 0.040 0.000 0.866 342 E CB 0.312 30.025 29.700 0.022 0.000 0.916 342 E HN 0.313 nan 8.360 nan 0.000 0.500 343 K N 0.630 121.046 120.400 0.026 0.000 3.071 343 K HA -0.220 4.099 4.320 -0.001 0.000 0.265 343 K C 0.114 176.811 176.600 0.163 0.000 1.060 343 K CA 0.817 57.161 56.287 0.095 0.000 0.767 343 K CB -1.953 30.617 32.500 0.116 0.000 1.241 343 K HN 0.431 nan 8.250 nan 0.000 0.486 344 R N -1.519 119.067 120.500 0.144 0.000 2.734 344 R HA 0.515 4.854 4.340 -0.001 0.000 0.271 344 R C -3.267 173.183 176.300 0.250 0.000 1.021 344 R CA -1.912 54.309 56.100 0.202 0.000 0.893 344 R CB 1.982 32.333 30.300 0.085 0.000 1.244 344 R HN -0.270 nan 8.270 nan 0.000 0.464 345 P HA 0.155 nan 4.420 nan 0.000 0.275 345 P C -0.677 176.659 177.300 0.061 0.000 1.228 345 P CA -0.400 62.834 63.100 0.222 0.000 0.786 345 P CB 1.270 33.043 31.700 0.121 0.000 0.927 346 V N 2.949 122.869 119.914 0.011 0.000 2.588 346 V HA 0.239 4.359 4.120 -0.001 0.000 0.304 346 V C 0.347 176.421 176.094 -0.033 0.000 1.042 346 V CA -0.747 61.539 62.300 -0.023 0.000 0.877 346 V CB 1.911 33.702 31.823 -0.053 0.000 0.996 346 V HN 0.467 nan 8.190 nan 0.000 0.425 347 E N 2.683 122.865 120.200 -0.029 0.000 2.343 347 E HA 0.254 4.603 4.350 -0.001 0.000 0.269 347 E C 0.691 177.266 176.600 -0.042 0.000 1.047 347 E CA -0.467 55.912 56.400 -0.035 0.000 0.874 347 E CB 1.720 31.405 29.700 -0.025 0.000 1.033 347 E HN 0.421 nan 8.360 nan 0.000 0.409 348 I N 2.144 122.683 120.570 -0.051 0.000 2.264 348 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 348 I C 2.152 178.248 176.117 -0.034 0.000 1.111 348 I CA 1.490 62.761 61.300 -0.049 0.000 1.382 348 I CB -0.981 36.985 38.000 -0.057 0.000 1.060 348 I HN 0.649 nan 8.210 nan 0.000 0.418 349 A N -0.587 122.217 122.820 -0.027 0.000 2.067 349 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 349 A C 2.209 179.782 177.584 -0.018 0.000 1.158 349 A CA 1.150 53.176 52.037 -0.018 0.000 0.661 349 A CB -0.596 18.395 19.000 -0.014 0.000 0.801 349 A HN 0.480 nan 8.150 nan 0.000 0.452 350 E N -0.311 119.876 120.200 -0.020 0.000 2.118 350 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 350 E C 1.643 178.232 176.600 -0.019 0.000 0.992 350 E CA 1.197 57.586 56.400 -0.018 0.000 0.804 350 E CB -0.134 29.554 29.700 -0.020 0.000 0.741 350 E HN 0.612 nan 8.360 nan 0.000 0.458 351 I N 0.079 120.635 120.570 -0.023 0.000 2.494 351 I HA -0.120 4.049 4.170 -0.001 0.000 0.250 351 I C 2.297 178.403 176.117 -0.017 0.000 1.112 351 I CA 0.698 61.984 61.300 -0.023 0.000 1.438 351 I CB -0.591 37.390 38.000 -0.030 0.000 1.111 351 I HN 0.082 nan 8.210 nan 0.000 0.431 352 I N 0.996 121.556 120.570 -0.016 0.000 2.133 352 I HA -0.085 4.084 4.170 -0.001 0.000 0.238 352 I C 1.904 178.015 176.117 -0.009 0.000 1.074 352 I CA 1.012 62.305 61.300 -0.011 0.000 1.342 352 I CB -0.763 37.232 38.000 -0.009 0.000 1.053 352 I HN 0.153 nan 8.210 nan 0.000 0.404 353 G N 0.000 108.794 108.800 -0.010 0.000 5.446 353 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 353 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 353 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925