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 1k5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQAGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKELAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.730 174.600 0.216 0.000 1.055 1 S CA 0.000 58.383 58.200 0.304 0.000 1.107 1 S CB 0.000 63.388 63.200 0.314 0.000 0.593 2 N N 0.329 118.936 118.700 -0.155 0.000 2.471 2 N HA 0.907 5.816 4.740 0.281 0.000 0.288 2 N C -0.794 174.555 175.510 -0.269 0.000 1.220 2 N CA -0.947 51.919 53.050 -0.306 0.000 0.893 2 N CB 0.873 38.859 38.487 -0.835 0.000 1.256 2 N HN 0.717 nan 8.380 nan 0.000 0.534 3 M N -0.588 118.874 119.600 -0.229 0.000 2.389 3 M HA 0.534 5.183 4.480 0.281 0.000 0.291 3 M C -2.587 173.615 176.300 -0.163 0.000 1.128 3 M CA -0.371 54.657 55.300 -0.453 0.000 0.942 3 M CB 1.373 33.573 32.600 -0.667 0.000 1.783 3 M HN 0.799 nan 8.290 nan 0.000 0.501 4 W N 3.714 124.885 121.300 -0.216 0.000 2.957 4 W HA 0.810 5.638 4.660 0.280 0.000 0.336 4 W C -2.189 174.294 176.519 -0.060 0.000 1.087 4 W CA -1.217 56.058 57.345 -0.116 0.000 1.235 4 W CB 0.631 30.020 29.460 -0.118 0.000 1.399 4 W HN 0.504 nan 8.180 nan 0.000 0.480 5 V N 4.923 124.951 119.914 0.191 0.000 2.448 5 V HA 0.468 4.757 4.120 0.281 0.000 0.295 5 V C -0.170 176.054 176.094 0.216 0.000 1.025 5 V CA -1.032 61.364 62.300 0.159 0.000 0.859 5 V CB 1.418 33.344 31.823 0.172 0.000 0.988 5 V HN 0.608 nan 8.190 nan 0.000 0.431 6 I N 4.102 124.780 120.570 0.180 0.000 2.355 6 I HA 0.569 4.908 4.170 0.281 0.000 0.288 6 I C 1.015 177.201 176.117 0.115 0.000 0.999 6 I CA -0.078 61.318 61.300 0.160 0.000 1.163 6 I CB 1.556 39.637 38.000 0.134 0.000 1.316 6 I HN 0.734 nan 8.210 nan 0.000 0.454 7 G N 3.909 112.766 108.800 0.094 0.000 2.580 7 G HA2 0.152 4.281 3.960 0.281 0.000 0.278 7 G HA3 0.152 4.281 3.960 0.281 0.000 0.278 7 G C 0.729 175.652 174.900 0.038 0.000 1.212 7 G CA -0.482 44.647 45.100 0.048 0.000 0.939 7 G HN 0.738 nan 8.290 nan 0.000 0.513 8 K N -0.710 119.701 120.400 0.017 0.000 2.173 8 K HA -0.205 4.284 4.320 0.281 0.000 0.207 8 K C 2.495 179.103 176.600 0.013 0.000 1.046 8 K CA 2.120 58.417 56.287 0.016 0.000 0.929 8 K CB -0.192 32.308 32.500 0.001 0.000 0.720 8 K HN 0.474 nan 8.250 nan 0.000 0.453 9 S N -0.404 115.301 115.700 0.008 0.000 2.481 9 S HA -0.019 4.619 4.470 0.281 0.000 0.231 9 S C 1.317 175.929 174.600 0.020 0.000 0.996 9 S CA 0.640 58.846 58.200 0.009 0.000 0.942 9 S CB 0.146 63.347 63.200 0.002 0.000 0.768 9 S HN 0.300 nan 8.310 nan 0.000 0.520 10 K N 0.537 120.957 120.400 0.033 0.000 2.438 10 K HA 0.445 4.934 4.320 0.281 0.000 0.206 10 K C -0.058 176.557 176.600 0.026 0.000 1.081 10 K CA 0.103 56.408 56.287 0.031 0.000 1.053 10 K CB 1.194 33.726 32.500 0.054 0.000 0.908 10 K HN 0.370 nan 8.250 nan 0.000 0.556 11 A N 1.501 124.340 122.820 0.032 0.000 2.309 11 A HA 0.339 4.828 4.320 0.281 0.000 0.298 11 A C -0.600 176.997 177.584 0.023 0.000 1.165 11 A CA -0.184 51.874 52.037 0.034 0.000 0.821 11 A CB 0.831 19.861 19.000 0.050 0.000 1.102 11 A HN 0.077 nan 8.150 nan 0.000 0.500 12 Q N 1.475 121.285 119.800 0.016 0.000 2.293 12 Q HA 0.416 4.925 4.340 0.281 0.000 0.261 12 Q C -0.612 175.397 176.000 0.015 0.000 0.960 12 Q CA 0.142 55.950 55.803 0.009 0.000 0.882 12 Q CB 0.829 29.565 28.738 -0.002 0.000 1.275 12 Q HN 0.734 nan 8.270 nan 0.000 0.445 13 D N 1.308 121.717 120.400 0.016 0.000 2.911 13 D HA -0.221 4.588 4.640 0.281 0.000 0.227 13 D C -0.857 175.462 176.300 0.032 0.000 1.164 13 D CA 1.409 55.421 54.000 0.020 0.000 0.782 13 D CB -1.296 39.513 40.800 0.015 0.000 1.094 13 D HN 0.632 nan 8.370 nan 0.000 0.425 14 A N -1.237 121.605 122.820 0.037 0.000 2.511 14 A HA 0.560 5.048 4.320 0.281 0.000 0.293 14 A C 0.245 177.863 177.584 0.057 0.000 1.098 14 A CA -0.558 51.510 52.037 0.052 0.000 0.643 14 A CB 0.990 20.024 19.000 0.058 0.000 1.302 14 A HN -0.096 nan 8.150 nan 0.000 0.446 15 K N -0.568 119.879 120.400 0.078 0.000 2.370 15 K HA 0.539 5.028 4.320 0.281 0.000 0.194 15 K C 0.286 176.936 176.600 0.084 0.000 1.070 15 K CA 1.094 57.423 56.287 0.070 0.000 0.998 15 K CB 1.039 33.578 32.500 0.064 0.000 0.911 15 K HN 1.003 nan 8.250 nan 0.000 0.533 16 A N 1.248 124.145 122.820 0.128 0.000 2.566 16 A HA 0.634 5.123 4.320 0.281 0.000 0.297 16 A C -1.538 176.128 177.584 0.138 0.000 1.059 16 A CA -0.720 51.403 52.037 0.143 0.000 0.691 16 A CB 1.119 20.226 19.000 0.179 0.000 1.282 16 A HN 0.096 nan 8.150 nan 0.000 0.401 17 I N 1.836 122.472 120.570 0.110 0.000 2.533 17 I HA 0.553 4.892 4.170 0.281 0.000 0.290 17 I C -0.415 175.737 176.117 0.059 0.000 1.056 17 I CA -0.299 61.047 61.300 0.077 0.000 1.057 17 I CB 2.225 40.279 38.000 0.090 0.000 1.240 17 I HN 0.777 nan 8.210 nan 0.000 0.423 18 M N 7.197 126.793 119.600 -0.006 0.000 2.253 18 M HA 0.678 5.327 4.480 0.281 0.000 0.314 18 M C -2.035 174.156 176.300 -0.182 0.000 1.019 18 M CA -0.557 54.697 55.300 -0.077 0.000 0.932 18 M CB 1.807 34.384 32.600 -0.039 0.000 1.606 18 M HN 0.377 nan 8.290 nan 0.000 0.430 19 V N 4.954 124.600 119.914 -0.446 0.000 2.482 19 V HA 0.462 4.751 4.120 0.281 0.000 0.295 19 V C -0.923 174.637 176.094 -0.891 0.000 1.026 19 V CA -0.717 61.188 62.300 -0.658 0.000 0.856 19 V CB 1.845 33.112 31.823 -0.925 0.000 1.001 19 V HN 0.955 nan 8.190 nan 0.000 0.424 20 N N 2.608 120.971 118.700 -0.561 0.000 2.284 20 N HA 0.731 5.640 4.740 0.281 0.000 0.300 20 N C -0.177 175.059 175.510 -0.456 0.000 1.047 20 N CA -0.404 52.373 53.050 -0.455 0.000 0.821 20 N CB 2.040 40.423 38.487 -0.174 0.000 1.337 20 N HN 0.894 nan 8.380 nan 0.000 0.482 21 G N 3.252 111.811 108.800 -0.403 0.000 3.712 21 G HA2 0.281 4.409 3.960 0.281 0.000 0.327 21 G HA3 0.281 4.409 3.960 0.281 0.000 0.327 21 G C -2.869 171.932 174.900 -0.165 0.000 1.566 21 G CA -0.865 44.051 45.100 -0.307 0.000 0.953 21 G HN 0.387 nan 8.290 nan 0.000 0.488 22 P HA 0.120 nan 4.420 nan 0.000 0.271 22 P C -0.669 176.622 177.300 -0.015 0.000 1.220 22 P CA 0.214 63.341 63.100 0.044 0.000 0.768 22 P CB 1.514 33.294 31.700 0.134 0.000 0.848 23 Q N 2.006 121.824 119.800 0.030 0.000 2.454 23 Q HA 0.500 5.009 4.340 0.281 0.000 0.255 23 Q C 0.241 176.147 176.000 -0.157 0.000 1.034 23 Q CA -0.513 55.216 55.803 -0.122 0.000 0.736 23 Q CB 1.533 30.283 28.738 0.020 0.000 1.210 23 Q HN 0.485 nan 8.270 nan 0.000 0.500 24 A N 2.065 124.661 122.820 -0.374 0.000 2.470 24 A HA 0.629 5.117 4.320 0.281 0.000 0.251 24 A C 0.737 178.227 177.584 -0.157 0.000 1.245 24 A CA 0.344 52.203 52.037 -0.295 0.000 0.932 24 A CB 0.376 18.936 19.000 -0.735 0.000 1.037 24 A HN 0.851 nan 8.150 nan 0.000 0.522 25 G N -1.597 106.865 108.800 -0.564 0.000 2.631 25 G HA2 -0.099 4.030 3.960 0.281 0.000 0.504 25 G HA3 -0.099 4.030 3.960 0.281 0.000 0.504 25 G C -0.779 173.448 174.900 -1.122 0.000 1.306 25 G CA -0.482 44.220 45.100 -0.663 0.000 0.897 25 G HN 0.522 nan 8.290 nan 0.000 0.520 26 W N -0.251 120.455 121.300 -0.991 0.000 2.656 26 W HA 0.671 5.536 4.660 0.342 0.000 0.327 26 W C -0.896 174.942 176.519 -1.135 0.000 1.041 26 W CA -0.620 56.165 57.345 -0.933 0.000 1.229 26 W CB 1.965 30.817 29.460 -1.015 0.000 1.397 26 W HN 0.561 nan 8.180 nan 0.000 0.479 27 Y N 0.535 120.946 120.300 0.186 0.000 2.581 27 Y HA 0.655 5.360 4.550 0.258 0.000 0.345 27 Y C -0.169 175.857 175.900 0.211 0.000 1.036 27 Y CA -1.418 56.781 58.100 0.164 0.000 1.042 27 Y CB 1.809 40.288 38.460 0.032 0.000 1.289 27 Y HN 0.373 nan 8.280 nan 0.000 0.471 28 A N 2.897 125.885 122.820 0.279 0.000 2.359 28 A HA 0.745 5.234 4.320 0.281 0.000 0.303 28 A C -2.956 174.680 177.584 0.087 0.000 1.066 28 A CA -1.924 50.182 52.037 0.115 0.000 0.730 28 A CB 1.210 20.247 19.000 0.062 0.000 1.211 28 A HN 0.376 nan 8.150 nan 0.000 0.439 29 P HA 0.306 nan 4.420 nan 0.000 0.274 29 P C 0.372 177.680 177.300 0.013 0.000 1.260 29 P CA 0.024 63.103 63.100 -0.035 0.000 0.793 29 P CB 0.544 32.229 31.700 -0.026 0.000 1.048 30 A N 0.256 123.068 122.820 -0.014 0.000 2.587 30 A HA -0.146 4.343 4.320 0.281 0.000 0.233 30 A C 1.180 178.758 177.584 -0.010 0.000 1.049 30 A CA 0.100 52.154 52.037 0.029 0.000 0.754 30 A CB -0.958 18.032 19.000 -0.017 0.000 0.977 30 A HN 0.675 nan 8.150 nan 0.000 0.509 31 Y N 2.772 123.022 120.300 -0.084 0.000 2.165 31 Y HA -0.105 4.620 4.550 0.292 0.000 0.286 31 Y C 1.687 177.407 175.900 -0.299 0.000 1.155 31 Y CA 2.113 60.072 58.100 -0.234 0.000 1.164 31 Y CB -0.424 37.998 38.460 -0.064 0.000 0.978 31 Y HN 0.810 nan 8.280 nan 0.000 0.513 32 T N -2.374 112.035 114.554 -0.242 0.000 2.937 32 T HA 0.377 4.896 4.350 0.281 0.000 0.283 32 T C -1.535 173.106 174.700 -0.097 0.000 1.012 32 T CA -0.591 61.343 62.100 -0.276 0.000 0.997 32 T CB 1.784 70.592 68.868 -0.099 0.000 1.136 32 T HN 0.174 nan 8.240 nan 0.000 0.551 33 Y N -0.234 119.942 120.300 -0.207 0.000 2.354 33 Y HA 0.560 5.277 4.550 0.277 0.000 0.330 33 Y C 0.096 175.937 175.900 -0.099 0.000 1.011 33 Y CA -0.751 57.260 58.100 -0.149 0.000 1.099 33 Y CB 1.349 39.708 38.460 -0.170 0.000 1.179 33 Y HN 1.125 nan 8.280 nan 0.000 0.442 34 G N 5.635 114.134 108.800 -0.501 0.000 2.380 34 G HA2 0.468 4.597 3.960 0.281 0.000 0.262 34 G HA3 0.468 4.597 3.960 0.281 0.000 0.262 34 G C -1.443 173.208 174.900 -0.416 0.000 1.243 34 G CA -0.101 44.784 45.100 -0.359 0.000 0.865 34 G HN 0.663 nan 8.290 nan 0.000 0.513 35 I N 0.934 121.406 120.570 -0.163 0.000 2.918 35 I HA 0.752 5.091 4.170 0.281 0.000 0.301 35 I C -0.232 175.849 176.117 -0.060 0.000 1.312 35 I CA -0.623 60.636 61.300 -0.068 0.000 1.007 35 I CB 2.349 40.400 38.000 0.085 0.000 1.281 35 I HN 0.716 nan 8.210 nan 0.000 0.440 36 G N 6.583 115.351 108.800 -0.053 0.000 2.643 36 G HA2 0.683 4.811 3.960 0.281 0.000 0.305 36 G HA3 0.683 4.811 3.960 0.281 0.000 0.305 36 G C -1.881 172.867 174.900 -0.253 0.000 1.387 36 G CA -0.584 44.444 45.100 -0.121 0.000 0.982 36 G HN 0.604 nan 8.290 nan 0.000 0.501 37 L N 3.023 123.960 121.223 -0.477 0.000 2.356 37 L HA 0.529 5.038 4.340 0.281 0.000 0.277 37 L C -0.827 175.688 176.870 -0.591 0.000 0.996 37 L CA -0.985 53.625 54.840 -0.382 0.000 0.822 37 L CB 2.082 44.008 42.059 -0.220 0.000 1.256 37 L HN 0.487 nan 8.230 nan 0.000 0.413 38 H N 2.832 121.954 119.070 0.087 0.000 3.078 38 H HA 0.677 5.403 4.556 0.283 0.000 0.319 38 H C 0.049 175.437 175.328 0.100 0.000 0.995 38 H CA -0.539 55.568 56.048 0.098 0.000 1.417 38 H CB 2.066 31.867 29.762 0.065 0.000 1.598 38 H HN 0.846 nan 8.280 nan 0.000 0.515 39 G N 0.539 109.465 108.800 0.210 0.000 2.339 39 G HA2 0.349 4.478 3.960 0.281 0.000 0.381 39 G HA3 0.349 4.478 3.960 0.281 0.000 0.381 39 G C -0.162 174.848 174.900 0.183 0.000 1.400 39 G CA -0.333 44.863 45.100 0.161 0.000 1.002 39 G HN 1.044 nan 8.290 nan 0.000 0.633 40 A N -1.232 121.664 122.820 0.126 0.000 2.783 40 A HA 0.372 4.861 4.320 0.281 0.000 0.292 40 A C 2.524 180.121 177.584 0.022 0.000 1.495 40 A CA 2.126 54.233 52.037 0.116 0.000 0.787 40 A CB -1.538 17.578 19.000 0.193 0.000 1.017 40 A HN 3.261 nan 8.150 nan 0.000 0.516 41 G N -4.004 104.777 108.800 -0.031 0.000 2.179 41 G HA2 -0.270 3.859 3.960 0.281 0.000 0.260 41 G HA3 -0.270 3.859 3.960 0.281 0.000 0.260 41 G C -0.063 174.668 174.900 -0.282 0.000 0.977 41 G CA 0.843 45.837 45.100 -0.177 0.000 0.641 41 G HN 1.550 nan 8.290 nan 0.000 0.533 42 Y N 0.063 120.399 120.300 0.061 0.000 2.387 42 Y HA 0.638 5.357 4.550 0.282 0.000 0.336 42 Y C 0.028 175.964 175.900 0.061 0.000 1.067 42 Y CA -1.097 57.035 58.100 0.054 0.000 1.114 42 Y CB 2.133 40.603 38.460 0.017 0.000 1.208 42 Y HN 0.036 nan 8.280 nan 0.000 0.458 43 D N 2.195 122.736 120.400 0.236 0.000 2.527 43 D HA 0.387 5.196 4.640 0.281 0.000 0.242 43 D C -1.617 174.770 176.300 0.146 0.000 1.285 43 D CA -0.137 53.990 54.000 0.211 0.000 0.886 43 D CB 0.501 41.442 40.800 0.236 0.000 1.402 43 D HN 0.377 nan 8.370 nan 0.000 0.528 44 V N -0.478 119.422 119.914 -0.024 0.000 3.160 44 V HA 0.974 5.262 4.120 0.281 0.000 0.310 44 V C -0.750 175.252 176.094 -0.154 0.000 1.181 44 V CA -0.502 61.791 62.300 -0.012 0.000 1.047 44 V CB 2.056 34.003 31.823 0.207 0.000 1.068 44 V HN 0.251 nan 8.190 nan 0.000 0.441 45 T N 0.190 114.617 114.554 -0.211 0.000 2.942 45 T HA 0.860 5.378 4.350 0.281 0.000 0.327 45 T C -0.267 174.306 174.700 -0.211 0.000 1.360 45 T CA 0.744 62.723 62.100 -0.202 0.000 1.055 45 T CB 1.000 69.745 68.868 -0.205 0.000 1.261 45 T HN 2.610 nan 8.240 nan 0.000 0.485 46 G N 3.092 111.818 108.800 -0.124 0.000 2.373 46 G HA2 0.380 4.509 3.960 0.281 0.000 0.250 46 G HA3 0.380 4.509 3.960 0.281 0.000 0.250 46 G C -1.813 173.074 174.900 -0.021 0.000 1.304 46 G CA -0.034 45.024 45.100 -0.070 0.000 0.948 46 G HN 1.358 nan 8.290 nan 0.000 0.474 47 N N -1.756 116.987 118.700 0.071 0.000 2.494 47 N HA 0.740 5.649 4.740 0.281 0.000 0.270 47 N C -1.056 174.556 175.510 0.170 0.000 1.285 47 N CA -0.051 53.042 53.050 0.071 0.000 0.812 47 N CB 2.483 40.985 38.487 0.025 0.000 1.557 47 N HN 0.769 nan 8.380 nan 0.000 0.487 48 T N -0.190 114.399 114.554 0.058 0.000 2.932 48 T HA 0.554 5.073 4.350 0.281 0.000 0.318 48 T C -3.078 171.441 174.700 -0.302 0.000 1.265 48 T CA -1.456 60.597 62.100 -0.079 0.000 1.036 48 T CB 1.420 70.215 68.868 -0.122 0.000 1.209 48 T HN 0.436 nan 8.240 nan 0.000 0.484 49 P HA 0.323 nan 4.420 nan 0.000 0.268 49 P C -0.019 176.690 177.300 -0.985 0.000 1.204 49 P CA 0.183 62.732 63.100 -0.918 0.000 0.768 49 P CB -0.216 31.003 31.700 -0.801 0.000 0.842 50 F N 1.424 120.918 119.950 -0.760 0.000 3.106 50 F HA -0.302 4.379 4.527 0.258 0.000 0.281 50 F C 1.244 176.743 175.800 -0.501 0.000 0.869 50 F CA 0.996 58.671 58.000 -0.542 0.000 1.014 50 F CB -2.440 36.300 39.000 -0.433 0.000 1.131 50 F HN 0.558 nan 8.300 nan 0.000 0.546 51 A N -2.402 120.195 122.820 -0.372 0.000 2.739 51 A HA -0.242 4.247 4.320 0.281 0.000 0.296 51 A C 0.428 177.918 177.584 -0.157 0.000 1.488 51 A CA 0.741 52.617 52.037 -0.268 0.000 0.746 51 A CB -2.415 16.305 19.000 -0.467 0.000 1.047 51 A HN 0.518 nan 8.150 nan 0.000 0.477 52 Y N -1.495 118.737 120.300 -0.113 0.000 2.683 52 Y HA 0.200 4.907 4.550 0.261 0.000 0.340 52 Y C -0.396 175.419 175.900 -0.142 0.000 1.245 52 Y CA -0.645 57.368 58.100 -0.144 0.000 1.485 52 Y CB -0.403 37.919 38.460 -0.230 0.000 1.328 52 Y HN 0.215 nan 8.280 nan 0.000 0.603 53 P HA -0.108 nan 4.420 nan 0.000 0.216 53 P C 0.385 177.631 177.300 -0.091 0.000 1.150 53 P CA 1.773 64.836 63.100 -0.062 0.000 0.843 53 P CB 0.198 31.848 31.700 -0.083 0.000 0.787 54 G N -0.167 108.600 108.800 -0.054 0.000 2.322 54 G HA2 0.438 4.567 3.960 0.281 0.000 0.309 54 G HA3 0.438 4.567 3.960 0.281 0.000 0.309 54 G C -0.902 173.964 174.900 -0.057 0.000 1.121 54 G CA -0.317 44.749 45.100 -0.056 0.000 0.886 54 G HN -0.061 nan 8.290 nan 0.000 0.447 55 L N 3.042 124.274 121.223 0.015 0.000 2.369 55 L HA 0.111 4.620 4.340 0.281 0.000 0.279 55 L C 1.566 178.508 176.870 0.120 0.000 1.108 55 L CA 0.095 54.987 54.840 0.087 0.000 0.852 55 L CB 1.469 43.676 42.059 0.247 0.000 1.169 55 L HN 0.357 nan 8.230 nan 0.000 0.452 56 V N 3.299 123.071 119.914 -0.236 0.000 2.548 56 V HA -0.110 4.178 4.120 0.281 0.000 0.249 56 V C 0.204 176.101 176.094 -0.328 0.000 1.055 56 V CA 1.247 63.282 62.300 -0.441 0.000 1.065 56 V CB -0.640 30.539 31.823 -1.074 0.000 0.681 56 V HN 0.500 nan 8.190 nan 0.000 0.462 57 F N -0.170 119.945 119.950 0.276 0.000 2.500 57 F HA 0.789 5.461 4.527 0.241 0.000 0.349 57 F C 0.445 176.190 175.800 -0.091 0.000 1.127 57 F CA -0.411 57.651 58.000 0.103 0.000 0.998 57 F CB 1.388 40.419 39.000 0.052 0.000 1.237 57 F HN 0.022 nan 8.300 nan 0.000 0.439 58 G N 1.577 110.126 108.800 -0.418 0.000 2.340 58 G HA2 0.507 4.636 3.960 0.281 0.000 0.299 58 G HA3 0.507 4.636 3.960 0.281 0.000 0.299 58 G C -2.127 171.945 174.900 -1.380 0.000 1.291 58 G CA -0.760 43.956 45.100 -0.639 0.000 0.841 58 G HN 0.866 nan 8.290 nan 0.000 0.500 59 H N -1.383 117.064 119.070 -1.039 0.000 2.990 59 H HA 0.551 5.275 4.556 0.279 0.000 0.336 59 H C -0.796 174.379 175.328 -0.254 0.000 1.306 59 H CA -0.335 55.190 56.048 -0.872 0.000 1.118 59 H CB 1.728 31.223 29.762 -0.445 0.000 1.856 59 H HN 0.621 nan 8.280 nan 0.000 0.538 60 N N -0.751 118.034 118.700 0.142 0.000 2.241 60 N HA 0.207 5.116 4.740 0.281 0.000 0.238 60 N C 1.161 176.859 175.510 0.313 0.000 1.244 60 N CA 0.238 53.425 53.050 0.229 0.000 0.880 60 N CB 0.931 39.651 38.487 0.390 0.000 1.179 60 N HN 1.056 nan 8.380 nan 0.000 0.513 61 G N -0.843 108.297 108.800 0.568 0.000 2.225 61 G HA2 -0.318 3.811 3.960 0.281 0.000 0.254 61 G HA3 -0.318 3.811 3.960 0.281 0.000 0.254 61 G C 0.562 175.693 174.900 0.385 0.000 0.988 61 G CA 0.572 45.941 45.100 0.449 0.000 0.625 61 G HN 0.293 nan 8.290 nan 0.000 0.527 62 V N 0.546 120.636 119.914 0.294 0.000 3.090 62 V HA 0.493 4.782 4.120 0.281 0.000 0.237 62 V C 1.084 177.052 176.094 -0.211 0.000 1.209 62 V CA 1.558 63.895 62.300 0.062 0.000 1.209 62 V CB 0.249 32.126 31.823 0.089 0.000 0.971 62 V HN 0.852 nan 8.190 nan 0.000 0.477 63 I N -1.406 119.174 120.570 0.017 0.000 3.174 63 I HA 0.894 5.233 4.170 0.281 0.000 0.313 63 I C -0.635 175.619 176.117 0.228 0.000 1.155 63 I CA -0.510 60.694 61.300 -0.161 0.000 0.977 63 I CB 2.464 40.305 38.000 -0.265 0.000 1.248 63 I HN 0.096 nan 8.210 nan 0.000 0.453 64 S N 1.211 116.962 115.700 0.084 0.000 2.595 64 S HA 0.858 5.497 4.470 0.281 0.000 0.281 64 S C -1.592 173.024 174.600 0.025 0.000 1.117 64 S CA -0.607 57.553 58.200 -0.065 0.000 0.873 64 S CB 1.470 64.649 63.200 -0.035 0.000 1.108 64 S HN 1.056 nan 8.310 nan 0.000 0.477 65 W N -0.273 121.082 121.300 0.092 0.000 3.083 65 W HA 0.911 5.733 4.660 0.271 0.000 0.333 65 W C -0.359 176.294 176.519 0.223 0.000 1.217 65 W CA -0.756 56.669 57.345 0.134 0.000 1.170 65 W CB 0.880 30.429 29.460 0.147 0.000 1.437 65 W HN 1.060 nan 8.180 nan 0.000 0.557 66 G N 0.195 109.343 108.800 0.580 0.000 2.649 66 G HA2 0.671 4.800 3.960 0.281 0.000 0.290 66 G HA3 0.671 4.800 3.960 0.281 0.000 0.290 66 G C -1.768 173.579 174.900 0.745 0.000 1.426 66 G CA -1.028 44.428 45.100 0.595 0.000 0.794 66 G HN 0.634 nan 8.290 nan 0.000 0.483 67 S N -1.397 114.764 115.700 0.768 0.000 2.607 67 S HA 0.911 5.549 4.470 0.281 0.000 0.273 67 S C -0.648 174.428 174.600 0.794 0.000 1.148 67 S CA -0.268 58.432 58.200 0.833 0.000 0.833 67 S CB 2.106 65.764 63.200 0.765 0.000 1.130 67 S HN 1.509 nan 8.310 nan 0.000 0.470 68 T N -1.427 113.589 114.554 0.770 0.000 2.889 68 T HA 0.785 5.304 4.350 0.281 0.000 0.315 68 T C -0.523 174.495 174.700 0.530 0.000 1.291 68 T CA -0.742 61.730 62.100 0.618 0.000 1.028 68 T CB 1.237 70.471 68.868 0.611 0.000 1.235 68 T HN 0.892 nan 8.240 nan 0.000 0.491 69 A N 0.904 123.978 122.820 0.424 0.000 2.498 69 A HA 0.582 5.071 4.320 0.281 0.000 0.239 69 A C 1.492 179.246 177.584 0.284 0.000 1.068 69 A CA 0.184 52.319 52.037 0.162 0.000 0.766 69 A CB -0.373 18.498 19.000 -0.214 0.000 1.003 69 A HN 1.397 nan 8.150 nan 0.000 0.497 70 G N 0.280 109.179 108.800 0.164 0.000 2.459 70 G HA2 0.246 4.375 3.960 0.281 0.000 0.213 70 G HA3 0.246 4.375 3.960 0.281 0.000 0.213 70 G C 0.353 175.690 174.900 0.728 0.000 1.155 70 G CA 0.416 45.810 45.100 0.490 0.000 0.811 70 G HN 0.861 nan 8.290 nan 0.000 0.534 71 F N 0.193 120.370 119.950 0.379 0.000 3.067 71 F HA -0.164 4.468 4.527 0.175 0.000 0.279 71 F C 1.470 177.345 175.800 0.124 0.000 0.945 71 F CA -0.139 57.908 58.000 0.079 0.000 0.948 71 F CB -1.654 37.192 39.000 -0.256 0.000 0.898 71 F HN 0.309 nan 8.300 nan 0.000 0.746 72 G N -0.248 108.882 108.800 0.551 0.000 2.580 72 G HA2 0.377 4.506 3.960 0.281 0.000 0.278 72 G HA3 0.377 4.506 3.960 0.281 0.000 0.278 72 G C -0.679 174.397 174.900 0.292 0.000 1.212 72 G CA -0.379 45.059 45.100 0.563 0.000 0.939 72 G HN 0.181 nan 8.290 nan 0.000 0.513 73 D N 0.098 120.594 120.400 0.160 0.000 2.422 73 D HA 0.152 4.961 4.640 0.281 0.000 0.227 73 D C 0.114 176.534 176.300 0.201 0.000 1.190 73 D CA -0.517 53.540 54.000 0.096 0.000 0.905 73 D CB 0.799 41.584 40.800 -0.025 0.000 1.034 73 D HN 0.339 nan 8.370 nan 0.000 0.507 74 D N 1.939 122.467 120.400 0.213 0.000 2.479 74 D HA 0.054 4.863 4.640 0.281 0.000 0.218 74 D C -0.283 176.102 176.300 0.142 0.000 1.177 74 D CA -0.241 53.841 54.000 0.137 0.000 0.830 74 D CB 0.139 40.977 40.800 0.063 0.000 1.014 74 D HN 0.042 nan 8.370 nan 0.000 0.503 75 V N 0.809 120.834 119.914 0.185 0.000 2.577 75 V HA 0.408 4.697 4.120 0.281 0.000 0.303 75 V C -0.970 175.289 176.094 0.275 0.000 1.042 75 V CA -0.756 61.686 62.300 0.237 0.000 0.872 75 V CB 2.108 34.033 31.823 0.169 0.000 0.998 75 V HN -0.042 nan 8.190 nan 0.000 0.423 76 D N 3.344 124.003 120.400 0.430 0.000 2.433 76 D HA 0.635 5.444 4.640 0.281 0.000 0.236 76 D C -0.667 175.754 176.300 0.203 0.000 1.026 76 D CA -0.311 53.891 54.000 0.336 0.000 0.884 76 D CB 2.910 44.048 40.800 0.564 0.000 1.384 76 D HN 0.333 nan 8.370 nan 0.000 0.477 77 I N 1.462 122.056 120.570 0.040 0.000 2.378 77 I HA 0.300 4.639 4.170 0.281 0.000 0.291 77 I C -0.685 175.382 176.117 -0.083 0.000 0.992 77 I CA -0.675 60.662 61.300 0.061 0.000 1.154 77 I CB 0.887 38.907 38.000 0.033 0.000 1.315 77 I HN 0.063 nan 8.210 nan 0.000 0.448 78 F N 4.405 124.291 119.950 -0.107 0.000 2.420 78 F HA 0.513 5.207 4.527 0.279 0.000 0.342 78 F C 0.648 176.379 175.800 -0.114 0.000 1.113 78 F CA -0.690 57.162 58.000 -0.247 0.000 1.059 78 F CB 1.608 40.171 39.000 -0.729 0.000 1.128 78 F HN 0.405 nan 8.300 nan 0.000 0.475 79 A N 3.885 126.700 122.820 -0.008 0.000 2.343 79 A HA 0.386 4.875 4.320 0.281 0.000 0.305 79 A C 0.002 177.500 177.584 -0.143 0.000 1.308 79 A CA -0.656 51.262 52.037 -0.198 0.000 0.949 79 A CB -0.306 18.578 19.000 -0.193 0.000 1.148 79 A HN 0.608 nan 8.150 nan 0.000 0.545 80 E N 1.386 121.490 120.200 -0.160 0.000 2.331 80 E HA 0.177 4.696 4.350 0.281 0.000 0.272 80 E C -0.059 176.528 176.600 -0.021 0.000 1.036 80 E CA -0.314 56.058 56.400 -0.046 0.000 0.864 80 E CB 1.302 30.945 29.700 -0.094 0.000 1.035 80 E HN 0.621 nan 8.360 nan 0.000 0.408 81 R N 2.873 123.421 120.500 0.079 0.000 2.229 81 R HA 0.351 4.860 4.340 0.281 0.000 0.328 81 R C -0.516 175.940 176.300 0.260 0.000 1.009 81 R CA -0.212 55.951 56.100 0.105 0.000 0.864 81 R CB 0.240 30.576 30.300 0.060 0.000 1.085 81 R HN 0.402 nan 8.270 nan 0.000 0.453 82 L N 1.650 123.017 121.223 0.239 0.000 2.335 82 L HA 0.614 5.123 4.340 0.281 0.000 0.268 82 L C -0.140 176.897 176.870 0.277 0.000 1.016 82 L CA -1.083 53.932 54.840 0.291 0.000 0.805 82 L CB 1.937 44.053 42.059 0.095 0.000 1.311 82 L HN 0.586 nan 8.230 nan 0.000 0.456 83 S N -1.076 114.661 115.700 0.062 0.000 2.619 83 S HA 0.534 5.173 4.470 0.281 0.000 0.280 83 S C 0.389 174.892 174.600 -0.161 0.000 1.150 83 S CA -0.044 58.071 58.200 -0.141 0.000 0.978 83 S CB 1.777 64.612 63.200 -0.608 0.000 1.041 83 S HN 0.698 nan 8.310 nan 0.000 0.485 84 A N 3.595 126.349 122.820 -0.109 0.000 2.024 84 A HA -0.039 4.450 4.320 0.281 0.000 0.220 84 A C 1.633 179.141 177.584 -0.126 0.000 1.164 84 A CA 1.427 53.407 52.037 -0.094 0.000 0.643 84 A CB -0.389 18.574 19.000 -0.063 0.000 0.806 84 A HN 0.804 nan 8.150 nan 0.000 0.451 85 E N -0.072 120.018 120.200 -0.184 0.000 2.482 85 E HA 0.009 4.527 4.350 0.281 0.000 0.196 85 E C 0.065 176.504 176.600 -0.269 0.000 1.047 85 E CA 0.653 56.929 56.400 -0.207 0.000 0.869 85 E CB 0.024 29.590 29.700 -0.224 0.000 0.836 85 E HN 0.628 nan 8.360 nan 0.000 0.520 86 K N 1.368 121.580 120.400 -0.312 0.000 3.146 86 K HA 0.217 4.706 4.320 0.281 0.000 0.168 86 K C -2.625 173.933 176.600 -0.071 0.000 1.075 86 K CA -1.463 54.638 56.287 -0.310 0.000 0.843 86 K CB 1.612 33.733 32.500 -0.631 0.000 1.002 86 K HN -0.073 nan 8.250 nan 0.000 0.597 87 P HA -0.070 nan 4.420 nan 0.000 0.263 87 P C 0.756 178.106 177.300 0.083 0.000 1.195 87 P CA 1.194 64.284 63.100 -0.017 0.000 0.762 87 P CB 0.929 32.621 31.700 -0.014 0.000 0.799 88 G N 1.674 110.440 108.800 -0.056 0.000 2.194 88 G HA2 -0.210 3.919 3.960 0.281 0.000 0.236 88 G HA3 -0.210 3.919 3.960 0.281 0.000 0.236 88 G C -0.446 174.487 174.900 0.056 0.000 0.987 88 G CA -0.318 44.766 45.100 -0.027 0.000 0.635 88 G HN 0.472 nan 8.290 nan 0.000 0.520 89 Y N -0.136 120.218 120.300 0.090 0.000 2.587 89 Y HA 0.731 5.450 4.550 0.282 0.000 0.337 89 Y C 0.285 176.435 175.900 0.416 0.000 1.065 89 Y CA -1.171 57.057 58.100 0.214 0.000 1.126 89 Y CB 1.488 40.044 38.460 0.160 0.000 1.279 89 Y HN 0.418 nan 8.280 nan 0.000 0.489 90 Y N -0.492 120.097 120.300 0.481 0.000 2.562 90 Y HA 0.684 5.404 4.550 0.283 0.000 0.345 90 Y C -1.763 174.233 175.900 0.160 0.000 1.045 90 Y CA -1.785 56.533 58.100 0.363 0.000 1.028 90 Y CB 0.928 39.469 38.460 0.136 0.000 1.297 90 Y HN 0.468 nan 8.280 nan 0.000 0.463 91 L N 4.162 125.277 121.223 -0.182 0.000 2.313 91 L HA 0.415 4.923 4.340 0.281 0.000 0.282 91 L C -0.923 175.882 176.870 -0.108 0.000 1.092 91 L CA 0.296 54.761 54.840 -0.625 0.000 0.831 91 L CB -0.033 41.459 42.059 -0.946 0.000 1.159 91 L HN 0.890 nan 8.230 nan 0.000 0.442 92 H N 5.603 124.507 119.070 -0.276 0.000 3.017 92 H HA 0.227 4.952 4.556 0.282 0.000 0.340 92 H C -0.466 174.780 175.328 -0.137 0.000 1.014 92 H CA -0.645 55.339 56.048 -0.106 0.000 1.341 92 H CB 0.976 30.706 29.762 -0.054 0.000 1.739 92 H HN 0.749 nan 8.280 nan 0.000 0.506 93 N N 3.282 121.749 118.700 -0.389 0.000 2.725 93 N HA -0.174 4.735 4.740 0.281 0.000 0.251 93 N C 1.056 176.433 175.510 -0.221 0.000 1.031 93 N CA 1.541 54.387 53.050 -0.340 0.000 0.720 93 N CB -1.438 36.785 38.487 -0.440 0.000 0.930 93 N HN 1.075 nan 8.380 nan 0.000 0.543 94 G N -1.483 107.193 108.800 -0.206 0.000 2.175 94 G HA2 -0.368 3.761 3.960 0.281 0.000 0.265 94 G HA3 -0.368 3.761 3.960 0.281 0.000 0.265 94 G C 0.062 174.830 174.900 -0.220 0.000 0.979 94 G CA 1.191 46.176 45.100 -0.192 0.000 0.663 94 G HN 0.588 nan 8.290 nan 0.000 0.533 95 K N -1.440 118.807 120.400 -0.255 0.000 2.435 95 K HA 0.455 4.944 4.320 0.281 0.000 0.251 95 K C -1.014 175.412 176.600 -0.290 0.000 0.954 95 K CA -1.052 55.111 56.287 -0.207 0.000 0.820 95 K CB 1.456 33.905 32.500 -0.086 0.000 1.292 95 K HN 0.104 nan 8.250 nan 0.000 0.436 96 W N 2.343 123.622 121.300 -0.035 0.000 2.433 96 W HA 0.241 5.070 4.660 0.281 0.000 0.331 96 W C -0.239 176.316 176.519 0.061 0.000 1.110 96 W CA -0.620 56.719 57.345 -0.011 0.000 1.450 96 W CB 0.601 30.037 29.460 -0.040 0.000 1.348 96 W HN 0.048 nan 8.180 nan 0.000 0.415 97 V N 4.223 124.128 119.914 -0.015 0.000 2.509 97 V HA 0.171 4.460 4.120 0.281 0.000 0.284 97 V C 0.528 176.480 176.094 -0.238 0.000 1.047 97 V CA -1.462 60.726 62.300 -0.186 0.000 0.952 97 V CB 1.229 32.718 31.823 -0.556 0.000 0.988 97 V HN 0.300 nan 8.190 nan 0.000 0.469 98 K N 4.552 124.796 120.400 -0.261 0.000 2.368 98 K HA 0.340 4.829 4.320 0.281 0.000 0.282 98 K C -0.069 176.431 176.600 -0.165 0.000 1.035 98 K CA -0.258 55.655 56.287 -0.623 0.000 0.973 98 K CB 0.403 32.596 32.500 -0.513 0.000 0.957 98 K HN 0.615 nan 8.250 nan 0.000 0.474 99 M N 3.811 123.406 119.600 -0.008 0.000 2.202 99 M HA 0.168 4.817 4.480 0.281 0.000 0.316 99 M C 0.089 176.464 176.300 0.125 0.000 1.138 99 M CA -0.301 55.143 55.300 0.240 0.000 1.151 99 M CB 0.473 33.277 32.600 0.341 0.000 1.422 99 M HN 0.366 nan 8.290 nan 0.000 0.471 100 L N 1.453 122.735 121.223 0.098 0.000 2.326 100 L HA 0.402 4.911 4.340 0.281 0.000 0.278 100 L C 0.172 177.025 176.870 -0.029 0.000 1.092 100 L CA -0.238 54.607 54.840 0.008 0.000 0.810 100 L CB 1.059 43.104 42.059 -0.024 0.000 1.153 100 L HN 0.879 nan 8.230 nan 0.000 0.439 101 S N 3.517 119.113 115.700 -0.175 0.000 2.588 101 S HA 0.883 5.522 4.470 0.281 0.000 0.275 101 S C -0.927 173.442 174.600 -0.385 0.000 1.130 101 S CA -1.027 56.904 58.200 -0.447 0.000 0.855 101 S CB 2.674 65.295 63.200 -0.965 0.000 1.116 101 S HN 0.764 nan 8.310 nan 0.000 0.472 102 R N 0.304 120.528 120.500 -0.460 0.000 2.643 102 R HA 0.583 5.092 4.340 0.281 0.000 0.269 102 R C -1.663 174.396 176.300 -0.402 0.000 1.037 102 R CA -0.815 55.077 56.100 -0.346 0.000 0.894 102 R CB 1.114 31.261 30.300 -0.254 0.000 1.238 102 R HN 0.545 nan 8.270 nan 0.000 0.459 103 E N 1.916 121.924 120.200 -0.320 0.000 2.249 103 E HA 0.274 4.792 4.350 0.281 0.000 0.280 103 E C -0.616 175.774 176.600 -0.350 0.000 1.016 103 E CA -0.489 55.715 56.400 -0.327 0.000 0.830 103 E CB 1.586 31.157 29.700 -0.214 0.000 1.081 103 E HN 0.421 nan 8.360 nan 0.000 0.395 104 E N 0.957 120.856 120.200 -0.501 0.000 2.288 104 E HA 0.462 4.981 4.350 0.281 0.000 0.268 104 E C -0.917 175.534 176.600 -0.248 0.000 0.885 104 E CA -0.710 55.424 56.400 -0.443 0.000 0.767 104 E CB 2.308 31.580 29.700 -0.713 0.000 1.220 104 E HN 0.212 nan 8.360 nan 0.000 0.427 105 T N 2.250 116.762 114.554 -0.070 0.000 2.881 105 T HA 0.398 4.917 4.350 0.281 0.000 0.291 105 T C -0.052 174.699 174.700 0.085 0.000 0.990 105 T CA -0.595 61.526 62.100 0.036 0.000 0.976 105 T CB 0.525 69.395 68.868 0.003 0.000 0.970 105 T HN 0.189 nan 8.240 nan 0.000 0.438 106 I N 3.820 124.478 120.570 0.145 0.000 2.281 106 I HA 0.200 4.539 4.170 0.281 0.000 0.293 106 I C 0.969 177.124 176.117 0.064 0.000 1.085 106 I CA -0.331 61.036 61.300 0.112 0.000 1.257 106 I CB -0.033 38.038 38.000 0.119 0.000 1.430 106 I HN 0.520 nan 8.210 nan 0.000 0.489 107 T N 6.207 120.787 114.554 0.043 0.000 2.901 107 T HA 0.370 4.889 4.350 0.281 0.000 0.301 107 T C 0.307 175.024 174.700 0.027 0.000 1.012 107 T CA -0.112 62.006 62.100 0.030 0.000 1.135 107 T CB 1.122 70.002 68.868 0.020 0.000 0.936 107 T HN 0.295 nan 8.240 nan 0.000 0.539 108 V N 4.131 124.059 119.914 0.024 0.000 2.487 108 V HA 0.387 4.676 4.120 0.281 0.000 0.298 108 V C 0.098 176.203 176.094 0.018 0.000 1.028 108 V CA -1.244 61.068 62.300 0.021 0.000 0.860 108 V CB 1.730 33.565 31.823 0.021 0.000 0.991 108 V HN 0.671 nan 8.190 nan 0.000 0.427 109 K N 3.999 124.410 120.400 0.018 0.000 2.436 109 K HA 0.110 4.599 4.320 0.281 0.000 0.282 109 K C 0.739 177.348 176.600 0.016 0.000 1.044 109 K CA 1.010 57.306 56.287 0.016 0.000 1.028 109 K CB -0.807 31.704 32.500 0.017 0.000 0.919 109 K HN 0.749 nan 8.250 nan 0.000 0.474 110 N N 1.397 120.106 118.700 0.015 0.000 2.708 110 N HA -0.233 4.676 4.740 0.281 0.000 0.251 110 N C -0.222 175.297 175.510 0.014 0.000 1.123 110 N CA 0.655 53.713 53.050 0.014 0.000 0.739 110 N CB -0.757 37.738 38.487 0.014 0.000 1.113 110 N HN 0.711 nan 8.380 nan 0.000 0.561 111 G N -0.308 108.501 108.800 0.015 0.000 2.725 111 G HA2 0.505 4.634 3.960 0.281 0.000 0.288 111 G HA3 0.505 4.634 3.960 0.281 0.000 0.288 111 G C -1.380 173.530 174.900 0.017 0.000 1.399 111 G CA -0.589 44.520 45.100 0.015 0.000 0.859 111 G HN 0.107 nan 8.290 nan 0.000 0.479 112 Q N -0.038 119.772 119.800 0.017 0.000 2.314 112 Q HA 0.554 5.062 4.340 0.281 0.000 0.258 112 Q C 0.498 176.513 176.000 0.024 0.000 0.954 112 Q CA -0.440 55.375 55.803 0.020 0.000 0.890 112 Q CB 1.013 29.763 28.738 0.019 0.000 1.210 112 Q HN 0.766 nan 8.270 nan 0.000 0.410 113 A N 3.885 126.721 122.820 0.027 0.000 2.445 113 A HA 0.116 4.605 4.320 0.281 0.000 0.242 113 A C -0.353 177.258 177.584 0.046 0.000 1.075 113 A CA 0.033 52.091 52.037 0.035 0.000 0.777 113 A CB 0.420 19.439 19.000 0.031 0.000 1.013 113 A HN 0.841 nan 8.150 nan 0.000 0.493 114 E N 0.829 121.068 120.200 0.066 0.000 2.210 114 E HA 0.500 5.019 4.350 0.281 0.000 0.266 114 E C -1.091 175.603 176.600 0.158 0.000 0.883 114 E CA -0.443 56.012 56.400 0.091 0.000 0.761 114 E CB 1.433 31.175 29.700 0.070 0.000 1.156 114 E HN 0.601 nan 8.360 nan 0.000 0.412 115 T N 4.280 118.929 114.554 0.159 0.000 2.855 115 T HA 0.599 5.118 4.350 0.281 0.000 0.281 115 T C -0.964 173.905 174.700 0.282 0.000 1.007 115 T CA -0.486 61.716 62.100 0.170 0.000 1.009 115 T CB 0.390 69.294 68.868 0.060 0.000 0.983 115 T HN 0.427 nan 8.240 nan 0.000 0.455 116 F N -0.898 119.047 119.950 -0.008 0.000 2.745 116 F HA 0.811 5.506 4.527 0.280 0.000 0.316 116 F C -0.969 174.805 175.800 -0.044 0.000 1.155 116 F CA -1.156 56.845 58.000 0.001 0.000 0.937 116 F CB 0.764 39.777 39.000 0.023 0.000 1.361 116 F HN 0.354 nan 8.300 nan 0.000 0.472 117 T N 1.602 116.105 114.554 -0.086 0.000 2.856 117 T HA 0.684 5.202 4.350 0.281 0.000 0.283 117 T C -1.094 173.435 174.700 -0.285 0.000 1.008 117 T CA -0.611 61.274 62.100 -0.359 0.000 0.997 117 T CB 1.860 70.504 68.868 -0.375 0.000 0.992 117 T HN 0.590 nan 8.240 nan 0.000 0.454 118 V N 2.757 122.398 119.914 -0.455 0.000 2.459 118 V HA 0.542 4.831 4.120 0.281 0.000 0.295 118 V C -1.061 174.824 176.094 -0.349 0.000 1.029 118 V CA -0.943 61.234 62.300 -0.205 0.000 0.874 118 V CB 1.221 32.972 31.823 -0.120 0.000 0.985 118 V HN 0.841 nan 8.190 nan 0.000 0.438 119 W N 3.546 124.848 121.300 0.004 0.000 2.627 119 W HA 0.836 5.663 4.660 0.280 0.000 0.339 119 W C 0.114 176.608 176.519 -0.041 0.000 1.058 119 W CA -0.649 56.685 57.345 -0.019 0.000 1.223 119 W CB 1.417 30.874 29.460 -0.005 0.000 1.389 119 W HN 0.411 nan 8.180 nan 0.000 0.541 120 R N 0.933 121.536 120.500 0.171 0.000 2.698 120 R HA 0.639 5.148 4.340 0.281 0.000 0.275 120 R C -0.607 175.666 176.300 -0.044 0.000 1.001 120 R CA -0.385 55.733 56.100 0.029 0.000 0.896 120 R CB 1.917 32.207 30.300 -0.016 0.000 1.218 120 R HN 0.635 nan 8.270 nan 0.000 0.462 121 T N -1.293 113.148 114.554 -0.189 0.000 2.883 121 T HA 0.171 4.690 4.350 0.281 0.000 0.284 121 T C 0.845 175.343 174.700 -0.338 0.000 1.041 121 T CA -0.523 61.342 62.100 -0.391 0.000 1.007 121 T CB 1.296 69.636 68.868 -0.881 0.000 1.220 121 T HN 0.287 nan 8.240 nan 0.000 0.552 122 V N 0.553 120.217 119.914 -0.417 0.000 2.828 122 V HA -0.139 4.150 4.120 0.281 0.000 0.260 122 V C 1.808 177.528 176.094 -0.625 0.000 1.101 122 V CA 1.968 63.977 62.300 -0.485 0.000 1.123 122 V CB -1.413 30.059 31.823 -0.585 0.000 0.704 122 V HN 0.960 nan 8.190 nan 0.000 0.493 123 H N -0.635 118.137 119.070 -0.497 0.000 2.520 123 H HA 0.524 5.248 4.556 0.281 0.000 0.279 123 H C 0.925 176.011 175.328 -0.403 0.000 0.990 123 H CA 0.440 56.114 56.048 -0.624 0.000 1.288 123 H CB 0.615 29.919 29.762 -0.764 0.000 1.446 123 H HN 0.607 nan 8.280 nan 0.000 0.538 124 G N -0.259 108.430 108.800 -0.185 0.000 2.369 124 G HA2 -0.097 4.031 3.960 0.281 0.000 0.293 124 G HA3 -0.097 4.031 3.960 0.281 0.000 0.293 124 G C -1.621 173.231 174.900 -0.080 0.000 1.301 124 G CA -1.176 43.846 45.100 -0.132 0.000 0.913 124 G HN 0.234 nan 8.290 nan 0.000 0.540 125 N N 0.029 118.704 118.700 -0.041 0.000 2.454 125 N HA 0.342 5.251 4.740 0.281 0.000 0.254 125 N C 0.583 176.119 175.510 0.044 0.000 1.228 125 N CA -0.242 52.813 53.050 0.010 0.000 0.900 125 N CB 0.932 39.435 38.487 0.027 0.000 1.089 125 N HN 0.389 nan 8.380 nan 0.000 0.449 126 I N 2.532 123.152 120.570 0.083 0.000 2.588 126 I HA 0.016 4.355 4.170 0.281 0.000 0.283 126 I C 0.519 176.711 176.117 0.126 0.000 1.119 126 I CA -0.174 61.186 61.300 0.099 0.000 1.419 126 I CB 0.290 38.361 38.000 0.118 0.000 1.394 126 I HN 0.371 nan 8.210 nan 0.000 0.562 127 L N 6.057 127.357 121.223 0.128 0.000 2.397 127 L HA 0.094 4.603 4.340 0.281 0.000 0.271 127 L C 1.405 178.353 176.870 0.130 0.000 1.148 127 L CA -0.014 54.903 54.840 0.128 0.000 0.825 127 L CB 0.547 42.686 42.059 0.132 0.000 1.117 127 L HN 0.614 nan 8.230 nan 0.000 0.456 128 Q N 1.035 120.905 119.800 0.117 0.000 2.365 128 Q HA 0.074 4.583 4.340 0.281 0.000 0.203 128 Q C -0.107 175.947 176.000 0.091 0.000 0.929 128 Q CA 0.276 56.144 55.803 0.109 0.000 0.948 128 Q CB 0.352 29.148 28.738 0.096 0.000 1.043 128 Q HN 0.724 nan 8.270 nan 0.000 0.505 129 T N 0.018 114.630 114.554 0.098 0.000 2.889 129 T HA 0.103 4.622 4.350 0.281 0.000 0.278 129 T C -0.401 174.378 174.700 0.132 0.000 0.995 129 T CA -0.589 61.566 62.100 0.092 0.000 0.966 129 T CB 0.860 69.769 68.868 0.070 0.000 1.237 129 T HN 0.209 nan 8.240 nan 0.000 0.591 130 D N 0.388 120.862 120.400 0.122 0.000 2.701 130 D HA -0.156 4.652 4.640 0.281 0.000 0.235 130 D C -0.143 176.287 176.300 0.217 0.000 1.155 130 D CA 0.653 54.760 54.000 0.179 0.000 0.649 130 D CB -0.705 40.201 40.800 0.176 0.000 1.050 130 D HN 0.408 nan 8.370 nan 0.000 0.425 131 Q N 0.051 119.926 119.800 0.125 0.000 2.307 131 Q HA 0.498 5.007 4.340 0.281 0.000 0.262 131 Q C -0.604 175.422 176.000 0.043 0.000 0.961 131 Q CA 0.000 55.850 55.803 0.077 0.000 0.882 131 Q CB 1.620 30.392 28.738 0.057 0.000 1.264 131 Q HN 0.055 nan 8.270 nan 0.000 0.446 132 T N 1.619 116.183 114.554 0.016 0.000 2.916 132 T HA 0.263 4.782 4.350 0.281 0.000 0.292 132 T C 0.709 175.400 174.700 -0.014 0.000 1.064 132 T CA -0.487 61.617 62.100 0.005 0.000 1.011 132 T CB 1.609 70.480 68.868 0.006 0.000 1.152 132 T HN 0.588 nan 8.240 nan 0.000 0.510 133 T N 2.048 116.596 114.554 -0.009 0.000 2.929 133 T HA -0.099 4.420 4.350 0.281 0.000 0.271 133 T C 1.863 176.558 174.700 -0.008 0.000 1.085 133 T CA 1.157 63.248 62.100 -0.015 0.000 1.125 133 T CB 0.021 68.883 68.868 -0.010 0.000 0.874 133 T HN 0.539 nan 8.240 nan 0.000 0.494 134 Q N -0.072 119.727 119.800 -0.001 0.000 2.350 134 Q HA 0.196 4.704 4.340 0.281 0.000 0.225 134 Q C 0.371 176.366 176.000 -0.008 0.000 0.878 134 Q CA 0.322 56.135 55.803 0.016 0.000 0.935 134 Q CB 0.244 28.996 28.738 0.024 0.000 1.099 134 Q HN 0.271 nan 8.270 nan 0.000 0.527 135 T N 1.079 115.599 114.554 -0.056 0.000 2.900 135 T HA 0.797 5.316 4.350 0.281 0.000 0.295 135 T C -1.282 173.311 174.700 -0.179 0.000 1.044 135 T CA -0.334 61.675 62.100 -0.151 0.000 0.995 135 T CB 1.974 70.704 68.868 -0.232 0.000 1.072 135 T HN 0.318 nan 8.240 nan 0.000 0.473 136 A N 1.764 124.425 122.820 -0.265 0.000 2.547 136 A HA 0.752 5.241 4.320 0.281 0.000 0.297 136 A C -2.110 175.301 177.584 -0.288 0.000 1.056 136 A CA -0.776 51.147 52.037 -0.190 0.000 0.688 136 A CB 1.085 20.020 19.000 -0.108 0.000 1.282 136 A HN 0.751 nan 8.150 nan 0.000 0.400 137 Y N 0.645 120.945 120.300 0.001 0.000 2.341 137 Y HA 0.612 5.332 4.550 0.283 0.000 0.337 137 Y C 0.685 176.588 175.900 0.005 0.000 1.014 137 Y CA -0.003 58.100 58.100 0.004 0.000 1.111 137 Y CB 2.105 40.573 38.460 0.013 0.000 1.194 137 Y HN 0.900 nan 8.280 nan 0.000 0.462 138 A N 3.694 126.604 122.820 0.150 0.000 2.330 138 A HA 0.555 5.044 4.320 0.281 0.000 0.327 138 A C -0.725 176.926 177.584 0.113 0.000 1.155 138 A CA -1.033 51.053 52.037 0.081 0.000 0.803 138 A CB 0.793 19.793 19.000 -0.000 0.000 1.208 138 A HN 0.734 nan 8.150 nan 0.000 0.477 139 K N 1.987 122.429 120.400 0.069 0.000 2.267 139 K HA 0.361 4.850 4.320 0.281 0.000 0.282 139 K C -0.440 176.166 176.600 0.009 0.000 1.078 139 K CA 0.027 56.352 56.287 0.064 0.000 0.903 139 K CB 0.579 33.109 32.500 0.050 0.000 1.111 139 K HN 0.543 nan 8.250 nan 0.000 0.475 140 S N 4.298 120.033 115.700 0.058 0.000 2.422 140 S HA 0.371 5.010 4.470 0.281 0.000 0.298 140 S C -0.769 173.878 174.600 0.079 0.000 1.118 140 S CA -0.856 57.316 58.200 -0.046 0.000 1.083 140 S CB 0.348 63.426 63.200 -0.202 0.000 0.971 140 S HN 0.594 nan 8.310 nan 0.000 0.478 141 R N 2.926 123.350 120.500 -0.127 0.000 2.346 141 R HA 0.544 5.052 4.340 0.281 0.000 0.311 141 R C 1.104 177.342 176.300 -0.104 0.000 0.983 141 R CA -0.379 55.529 56.100 -0.320 0.000 0.880 141 R CB 0.999 30.530 30.300 -1.283 0.000 1.100 141 R HN 0.640 nan 8.270 nan 0.000 0.453 142 A N 3.768 126.596 122.820 0.014 0.000 2.019 142 A HA -0.107 4.382 4.320 0.281 0.000 0.219 142 A C 1.066 178.652 177.584 0.003 0.000 1.164 142 A CA 0.764 52.818 52.037 0.028 0.000 0.644 142 A CB -0.446 18.434 19.000 -0.200 0.000 0.805 142 A HN 0.963 nan 8.150 nan 0.000 0.449 143 W N -0.180 121.105 121.300 -0.025 0.000 3.256 143 W HA 0.246 5.086 4.660 0.300 0.000 0.269 143 W C -0.450 176.059 176.519 -0.017 0.000 1.310 143 W CA -0.388 56.919 57.345 -0.063 0.000 1.673 143 W CB -1.181 28.216 29.460 -0.106 0.000 1.115 143 W HN 0.317 nan 8.180 nan 0.000 0.686 144 D N 1.416 121.694 120.400 -0.203 0.000 2.487 144 D HA 0.236 5.045 4.640 0.281 0.000 0.243 144 D C 1.584 177.879 176.300 -0.007 0.000 1.154 144 D CA 2.745 56.639 54.000 -0.178 0.000 0.876 144 D CB 0.423 41.083 40.800 -0.233 0.000 1.161 144 D HN 0.317 nan 8.370 nan 0.000 0.478 145 G N 3.572 112.395 108.800 0.038 0.000 2.143 145 G HA2 -0.318 3.811 3.960 0.281 0.000 0.249 145 G HA3 -0.318 3.811 3.960 0.281 0.000 0.249 145 G C 0.728 175.663 174.900 0.058 0.000 0.981 145 G CA 0.462 45.585 45.100 0.038 0.000 0.665 145 G HN 0.589 nan 8.290 nan 0.000 0.528 146 K N -0.625 119.843 120.400 0.114 0.000 2.536 146 K HA 0.284 4.773 4.320 0.281 0.000 0.203 146 K C 1.423 178.071 176.600 0.080 0.000 1.063 146 K CA 0.105 56.440 56.287 0.079 0.000 1.063 146 K CB 0.545 33.081 32.500 0.061 0.000 0.843 146 K HN 0.260 nan 8.250 nan 0.000 0.521 147 E N 1.304 121.576 120.200 0.121 0.000 2.023 147 E HA -0.159 4.360 4.350 0.281 0.000 0.196 147 E C 1.530 178.130 176.600 0.001 0.000 1.003 147 E CA 1.348 57.785 56.400 0.063 0.000 0.809 147 E CB -0.052 29.705 29.700 0.095 0.000 0.755 147 E HN 0.194 nan 8.360 nan 0.000 0.449 148 L N 0.153 121.381 121.223 0.008 0.000 2.131 148 L HA -0.144 4.365 4.340 0.281 0.000 0.210 148 L C 2.391 179.255 176.870 -0.010 0.000 1.092 148 L CA 0.968 55.803 54.840 -0.009 0.000 0.759 148 L CB -0.627 41.431 42.059 -0.002 0.000 0.903 148 L HN 0.167 nan 8.230 nan 0.000 0.435 149 A N -0.264 122.549 122.820 -0.011 0.000 1.930 149 A HA -0.151 4.337 4.320 0.281 0.000 0.217 149 A C 2.519 180.076 177.584 -0.045 0.000 1.175 149 A CA 1.913 53.934 52.037 -0.025 0.000 0.627 149 A CB -0.408 18.567 19.000 -0.042 0.000 0.815 149 A HN 0.394 nan 8.150 nan 0.000 0.443 150 S N -0.306 115.362 115.700 -0.054 0.000 2.371 150 S HA -0.084 4.555 4.470 0.281 0.000 0.224 150 S C 1.891 176.532 174.600 0.069 0.000 1.029 150 S CA 1.138 59.301 58.200 -0.063 0.000 0.978 150 S CB -0.509 62.635 63.200 -0.093 0.000 0.833 150 S HN 0.560 nan 8.310 nan 0.000 0.466 151 L N 1.452 122.697 121.223 0.036 0.000 2.012 151 L HA -0.107 4.402 4.340 0.281 0.000 0.210 151 L C 2.055 178.941 176.870 0.027 0.000 1.073 151 L CA 1.477 56.331 54.840 0.024 0.000 0.748 151 L CB -0.300 41.717 42.059 -0.071 0.000 0.891 151 L HN 0.285 nan 8.230 nan 0.000 0.431 152 L N -0.326 120.886 121.223 -0.019 0.000 2.141 152 L HA -0.160 4.348 4.340 0.281 0.000 0.209 152 L C 2.804 179.645 176.870 -0.048 0.000 1.094 152 L CA 0.992 55.776 54.840 -0.093 0.000 0.763 152 L CB -0.753 41.303 42.059 -0.005 0.000 0.908 152 L HN 0.352 nan 8.230 nan 0.000 0.437 153 A N -0.910 121.935 122.820 0.042 0.000 1.930 153 A HA -0.228 4.261 4.320 0.281 0.000 0.217 153 A C 2.096 179.781 177.584 0.169 0.000 1.175 153 A CA 0.985 53.057 52.037 0.058 0.000 0.627 153 A CB -0.776 18.157 19.000 -0.112 0.000 0.815 153 A HN 0.563 nan 8.150 nan 0.000 0.443 154 W N 1.071 122.407 121.300 0.060 0.000 2.465 154 W HA -0.052 4.761 4.660 0.256 0.000 0.268 154 W C 1.811 178.235 176.519 -0.158 0.000 1.242 154 W CA 1.770 59.126 57.345 0.019 0.000 1.248 154 W CB -0.623 28.837 29.460 0.001 0.000 1.118 154 W HN 0.394 nan 8.180 nan 0.000 0.587 155 T N -1.655 112.932 114.554 0.055 0.000 2.866 155 T HA -0.106 4.413 4.350 0.281 0.000 0.250 155 T C 1.508 176.208 174.700 -0.000 0.000 1.033 155 T CA 1.073 63.127 62.100 -0.077 0.000 1.145 155 T CB -0.504 68.230 68.868 -0.223 0.000 0.866 155 T HN -0.005 nan 8.240 nan 0.000 0.434 156 H N 2.205 121.334 119.070 0.099 0.000 2.422 156 H HA -0.088 4.637 4.556 0.282 0.000 0.298 156 H C 2.513 177.834 175.328 -0.011 0.000 1.098 156 H CA 1.686 57.776 56.048 0.069 0.000 1.315 156 H CB -0.365 29.403 29.762 0.010 0.000 1.382 156 H HN 0.565 nan 8.280 nan 0.000 0.523 157 Q N 0.314 120.127 119.800 0.022 0.000 2.291 157 Q HA -0.109 4.400 4.340 0.281 0.000 0.206 157 Q C 2.008 177.862 176.000 -0.242 0.000 0.976 157 Q CA 1.338 57.078 55.803 -0.105 0.000 0.875 157 Q CB -0.505 28.046 28.738 -0.312 0.000 0.927 157 Q HN 0.351 nan 8.270 nan 0.000 0.450 158 M N 0.280 119.673 119.600 -0.345 0.000 2.358 158 M HA -0.075 4.574 4.480 0.281 0.000 0.264 158 M C 1.217 177.523 176.300 0.010 0.000 1.064 158 M CA 1.413 56.450 55.300 -0.439 0.000 1.093 158 M CB -0.059 32.504 32.600 -0.062 0.000 1.401 158 M HN 0.215 nan 8.290 nan 0.000 0.440 159 K N 0.082 120.507 120.400 0.042 0.000 2.404 159 K HA 0.279 4.768 4.320 0.281 0.000 0.194 159 K C 0.526 177.177 176.600 0.084 0.000 1.023 159 K CA -0.232 56.072 56.287 0.027 0.000 1.094 159 K CB 0.215 32.642 32.500 -0.123 0.000 0.841 159 K HN 0.170 nan 8.250 nan 0.000 0.523 160 A N 1.631 124.538 122.820 0.145 0.000 2.445 160 A HA 0.076 4.565 4.320 0.281 0.000 0.242 160 A C 0.734 178.458 177.584 0.234 0.000 1.075 160 A CA 0.216 52.383 52.037 0.216 0.000 0.777 160 A CB 0.370 19.596 19.000 0.378 0.000 1.013 160 A HN 0.017 nan 8.150 nan 0.000 0.493 161 K N 0.226 120.753 120.400 0.212 0.000 2.438 161 K HA 0.130 4.618 4.320 0.281 0.000 0.206 161 K C -0.449 176.289 176.600 0.230 0.000 1.081 161 K CA 0.491 56.891 56.287 0.187 0.000 1.053 161 K CB 0.084 32.660 32.500 0.127 0.000 0.908 161 K HN 0.962 nan 8.250 nan 0.000 0.556 162 N N -2.874 116.014 118.700 0.313 0.000 3.179 162 N HA 0.027 4.936 4.740 0.281 0.000 0.250 162 N C 0.194 175.923 175.510 0.365 0.000 1.507 162 N CA -0.893 52.374 53.050 0.361 0.000 0.883 162 N CB -0.092 38.523 38.487 0.212 0.000 1.435 162 N HN -0.066 nan 8.380 nan 0.000 0.532 163 W N -0.042 121.191 121.300 -0.111 0.000 2.363 163 W HA -0.162 4.664 4.660 0.277 0.000 0.296 163 W C 0.725 177.177 176.519 -0.112 0.000 1.212 163 W CA 1.865 58.955 57.345 -0.424 0.000 1.260 163 W CB 0.139 29.070 29.460 -0.882 0.000 1.131 163 W HN 0.656 nan 8.180 nan 0.000 0.530 164 Q N 0.513 120.258 119.800 -0.091 0.000 2.083 164 Q HA -0.156 4.353 4.340 0.281 0.000 0.198 164 Q C 2.092 178.024 176.000 -0.115 0.000 0.969 164 Q CA 2.055 57.761 55.803 -0.162 0.000 0.838 164 Q CB -0.624 28.082 28.738 -0.054 0.000 0.900 164 Q HN 0.379 nan 8.270 nan 0.000 0.436 165 E N -1.120 119.083 120.200 0.005 0.000 2.106 165 E HA -0.197 4.322 4.350 0.281 0.000 0.192 165 E C 1.525 178.157 176.600 0.052 0.000 0.984 165 E CA 0.821 57.236 56.400 0.024 0.000 0.806 165 E CB -0.230 29.520 29.700 0.083 0.000 0.750 165 E HN 0.396 nan 8.360 nan 0.000 0.458 166 W N 1.905 123.160 121.300 -0.076 0.000 2.378 166 W HA -0.191 4.633 4.660 0.274 0.000 0.313 166 W C 2.638 179.055 176.519 -0.170 0.000 1.197 166 W CA 2.609 59.935 57.345 -0.030 0.000 1.304 166 W CB -0.529 29.031 29.460 0.167 0.000 1.148 166 W HN 0.038 nan 8.180 nan 0.000 0.494 167 T N -1.329 113.026 114.554 -0.332 0.000 2.833 167 T HA -0.284 4.235 4.350 0.281 0.000 0.269 167 T C 1.611 175.972 174.700 -0.564 0.000 1.054 167 T CA 1.721 63.485 62.100 -0.559 0.000 1.135 167 T CB -0.701 67.789 68.868 -0.631 0.000 0.869 167 T HN 0.377 nan 8.240 nan 0.000 0.466 168 Q N 0.207 119.761 119.800 -0.409 0.000 2.181 168 Q HA -0.123 4.386 4.340 0.281 0.000 0.205 168 Q C 2.599 178.341 176.000 -0.430 0.000 0.980 168 Q CA 1.269 56.836 55.803 -0.394 0.000 0.862 168 Q CB -0.100 28.490 28.738 -0.246 0.000 0.905 168 Q HN 0.573 nan 8.270 nan 0.000 0.429 169 Q N -0.718 118.849 119.800 -0.389 0.000 2.204 169 Q HA 0.050 4.559 4.340 0.281 0.000 0.198 169 Q C 1.995 177.652 176.000 -0.572 0.000 0.946 169 Q CA 1.016 56.616 55.803 -0.338 0.000 0.859 169 Q CB -0.112 28.539 28.738 -0.144 0.000 0.946 169 Q HN 0.328 nan 8.270 nan 0.000 0.474 170 A N 1.261 123.607 122.820 -0.790 0.000 1.972 170 A HA -0.065 4.424 4.320 0.281 0.000 0.219 170 A C 2.230 179.196 177.584 -1.030 0.000 1.169 170 A CA 1.641 52.951 52.037 -1.211 0.000 0.635 170 A CB -0.510 17.875 19.000 -1.025 0.000 0.810 170 A HN 0.320 nan 8.150 nan 0.000 0.446 171 A N -0.583 121.531 122.820 -1.177 0.000 2.125 171 A HA -0.082 4.407 4.320 0.281 0.000 0.219 171 A C 1.920 179.090 177.584 -0.691 0.000 1.156 171 A CA 1.613 52.844 52.037 -1.344 0.000 0.671 171 A CB -0.277 17.758 19.000 -1.609 0.000 0.794 171 A HN 0.559 nan 8.150 nan 0.000 0.459 172 K N -0.830 119.215 120.400 -0.591 0.000 2.353 172 K HA 0.095 4.584 4.320 0.281 0.000 0.195 172 K C 0.625 176.988 176.600 -0.396 0.000 1.031 172 K CA -0.157 55.894 56.287 -0.394 0.000 1.079 172 K CB 0.359 32.687 32.500 -0.288 0.000 0.857 172 K HN 0.278 nan 8.250 nan 0.000 0.535 173 Q N 0.856 120.298 119.800 -0.597 0.000 2.307 173 Q HA 0.187 4.696 4.340 0.281 0.000 0.259 173 Q C 0.150 175.847 176.000 -0.505 0.000 0.998 173 Q CA -0.001 55.419 55.803 -0.638 0.000 0.923 173 Q CB 1.531 29.568 28.738 -1.169 0.000 1.196 173 Q HN 0.243 nan 8.270 nan 0.000 0.416 174 A N 5.441 128.059 122.820 -0.336 0.000 2.147 174 A HA 0.184 4.673 4.320 0.281 0.000 0.211 174 A C 0.838 178.258 177.584 -0.274 0.000 1.160 174 A CA -0.014 51.880 52.037 -0.239 0.000 0.781 174 A CB 0.246 19.205 19.000 -0.068 0.000 0.842 174 A HN 0.680 nan 8.150 nan 0.000 0.475 175 L N -0.311 120.683 121.223 -0.381 0.000 2.464 175 L HA 0.151 4.660 4.340 0.281 0.000 0.264 175 L C 0.965 177.604 176.870 -0.385 0.000 1.199 175 L CA -0.117 54.437 54.840 -0.477 0.000 0.818 175 L CB 0.476 42.267 42.059 -0.446 0.000 1.102 175 L HN 0.115 nan 8.230 nan 0.000 0.473 176 T N 3.673 118.051 114.554 -0.292 0.000 3.176 176 T HA 0.412 4.931 4.350 0.281 0.000 0.301 176 T C -0.357 174.242 174.700 -0.169 0.000 1.115 176 T CA -0.479 61.514 62.100 -0.179 0.000 1.027 176 T CB -0.848 68.054 68.868 0.057 0.000 1.063 176 T HN 0.218 nan 8.240 nan 0.000 0.669 177 I N 3.809 124.235 120.570 -0.239 0.000 2.647 177 I HA 0.426 4.765 4.170 0.281 0.000 0.295 177 I C -0.149 175.937 176.117 -0.052 0.000 1.078 177 I CA -1.208 60.058 61.300 -0.057 0.000 1.048 177 I CB 2.048 40.054 38.000 0.010 0.000 1.239 177 I HN 0.442 nan 8.210 nan 0.000 0.421 178 N N 4.048 122.885 118.700 0.228 0.000 2.422 178 N HA 0.195 5.103 4.740 0.281 0.000 0.264 178 N C -1.079 174.617 175.510 0.310 0.000 1.063 178 N CA -0.174 53.010 53.050 0.223 0.000 0.959 178 N CB 1.228 40.004 38.487 0.482 0.000 1.087 178 N HN 0.381 nan 8.380 nan 0.000 0.483 179 W N 2.404 123.598 121.300 -0.176 0.000 2.496 179 W HA 0.388 5.205 4.660 0.261 0.000 0.327 179 W C -0.422 176.191 176.519 0.157 0.000 1.086 179 W CA -0.496 56.916 57.345 0.112 0.000 1.222 179 W CB 0.339 29.819 29.460 0.033 0.000 1.304 179 W HN 0.356 nan 8.180 nan 0.000 0.547 180 Y N 2.327 123.161 120.300 0.890 0.000 2.499 180 Y HA 0.416 5.125 4.550 0.264 0.000 0.347 180 Y C -0.724 175.396 175.900 0.365 0.000 0.987 180 Y CA -1.501 57.001 58.100 0.669 0.000 1.044 180 Y CB 1.718 40.465 38.460 0.478 0.000 1.245 180 Y HN 0.316 nan 8.280 nan 0.000 0.461 181 Y N 1.410 121.785 120.300 0.126 0.000 2.499 181 Y HA 0.893 5.610 4.550 0.279 0.000 0.347 181 Y C -1.282 174.628 175.900 0.018 0.000 0.987 181 Y CA -1.349 56.596 58.100 -0.259 0.000 1.044 181 Y CB 1.693 39.714 38.460 -0.732 0.000 1.245 181 Y HN 0.789 nan 8.280 nan 0.000 0.461 182 A N 3.844 126.434 122.820 -0.384 0.000 2.604 182 A HA 0.675 5.164 4.320 0.281 0.000 0.295 182 A C -1.954 175.261 177.584 -0.615 0.000 1.067 182 A CA -0.315 51.612 52.037 -0.183 0.000 0.683 182 A CB 1.518 20.579 19.000 0.102 0.000 1.281 182 A HN 0.853 nan 8.150 nan 0.000 0.407 183 D N -0.770 119.301 120.400 -0.550 0.000 2.610 183 D HA 0.372 5.181 4.640 0.281 0.000 0.271 183 D C 0.456 176.053 176.300 -1.171 0.000 1.174 183 D CA -0.049 53.344 54.000 -1.011 0.000 0.949 183 D CB 1.048 41.592 40.800 -0.426 0.000 1.430 183 D HN 0.733 nan 8.370 nan 0.000 0.467 184 V N 0.540 119.756 119.914 -1.163 0.000 2.568 184 V HA -0.189 4.100 4.120 0.281 0.000 0.253 184 V C 0.846 176.839 176.094 -0.167 0.000 1.072 184 V CA 1.911 63.901 62.300 -0.517 0.000 1.084 184 V CB -0.763 30.940 31.823 -0.199 0.000 0.676 184 V HN 0.511 nan 8.190 nan 0.000 0.469 185 N N -0.062 118.549 118.700 -0.149 0.000 2.412 185 N HA 0.134 5.043 4.740 0.281 0.000 0.184 185 N C 1.423 176.918 175.510 -0.024 0.000 1.101 185 N CA 1.046 54.071 53.050 -0.042 0.000 0.881 185 N CB 0.836 39.320 38.487 -0.005 0.000 0.969 185 N HN 0.660 nan 8.380 nan 0.000 0.459 186 G N 0.478 109.252 108.800 -0.043 0.000 2.179 186 G HA2 -0.218 3.911 3.960 0.281 0.000 0.220 186 G HA3 -0.218 3.911 3.960 0.281 0.000 0.220 186 G C -0.163 174.722 174.900 -0.025 0.000 0.990 186 G CA -0.528 44.568 45.100 -0.007 0.000 0.646 186 G HN 0.232 nan 8.290 nan 0.000 0.517 187 N N 0.962 119.651 118.700 -0.019 0.000 2.530 187 N HA 0.567 5.476 4.740 0.281 0.000 0.273 187 N C 0.583 176.122 175.510 0.048 0.000 1.173 187 N CA 0.770 53.784 53.050 -0.059 0.000 0.967 187 N CB 1.386 39.913 38.487 0.066 0.000 1.109 187 N HN 0.829 nan 8.380 nan 0.000 0.453 188 I N -2.786 117.739 120.570 -0.076 0.000 2.892 188 I HA 0.914 5.253 4.170 0.281 0.000 0.306 188 I C 0.071 176.184 176.117 -0.008 0.000 1.078 188 I CA -0.977 60.376 61.300 0.088 0.000 1.032 188 I CB 2.429 40.473 38.000 0.075 0.000 1.229 188 I HN 0.441 nan 8.210 nan 0.000 0.435 189 G N 2.011 110.943 108.800 0.220 0.000 2.623 189 G HA2 0.591 4.720 3.960 0.281 0.000 0.290 189 G HA3 0.591 4.720 3.960 0.281 0.000 0.290 189 G C -2.590 172.657 174.900 0.577 0.000 1.437 189 G CA -0.605 44.596 45.100 0.168 0.000 0.798 189 G HN 0.886 nan 8.290 nan 0.000 0.488 190 Y N -0.227 120.373 120.300 0.499 0.000 2.482 190 Y HA 0.628 5.341 4.550 0.272 0.000 0.334 190 Y C -1.665 174.521 175.900 0.476 0.000 1.091 190 Y CA -0.989 57.379 58.100 0.446 0.000 1.027 190 Y CB 2.061 40.686 38.460 0.275 0.000 1.306 190 Y HN 0.612 nan 8.280 nan 0.000 0.446 191 V N 5.467 125.225 119.914 -0.259 0.000 2.612 191 V HA 0.187 4.476 4.120 0.281 0.000 0.301 191 V C -1.060 174.657 176.094 -0.629 0.000 1.059 191 V CA -0.814 61.253 62.300 -0.388 0.000 0.886 191 V CB 1.422 33.200 31.823 -0.076 0.000 1.007 191 V HN 0.836 nan 8.190 nan 0.000 0.426 192 H N 3.768 122.380 119.070 -0.763 0.000 3.118 192 H HA 0.415 5.136 4.556 0.276 0.000 0.266 192 H C 0.770 175.927 175.328 -0.286 0.000 1.465 192 H CA 0.241 56.013 56.048 -0.460 0.000 1.460 192 H CB 0.225 29.715 29.762 -0.453 0.000 1.661 192 H HN 0.842 nan 8.280 nan 0.000 0.516 193 T N 1.377 115.641 114.554 -0.482 0.000 2.788 193 T HA 0.616 5.135 4.350 0.281 0.000 0.287 193 T C 0.652 175.147 174.700 -0.341 0.000 1.007 193 T CA 0.017 61.851 62.100 -0.443 0.000 1.005 193 T CB 1.256 69.604 68.868 -0.867 0.000 1.012 193 T HN 0.951 nan 8.240 nan 0.000 0.530 194 G N -0.695 107.941 108.800 -0.272 0.000 2.362 194 G HA2 0.501 4.630 3.960 0.281 0.000 0.656 194 G HA3 0.501 4.630 3.960 0.281 0.000 0.656 194 G C -0.642 174.014 174.900 -0.406 0.000 1.376 194 G CA -0.491 44.386 45.100 -0.372 0.000 0.971 194 G HN 1.336 nan 8.290 nan 0.000 0.636 195 A N 0.208 122.707 122.820 -0.536 0.000 2.328 195 A HA 0.822 5.311 4.320 0.281 0.000 0.284 195 A C -0.888 176.240 177.584 -0.760 0.000 1.160 195 A CA -0.153 51.644 52.037 -0.399 0.000 0.818 195 A CB 0.335 19.229 19.000 -0.176 0.000 1.087 195 A HN 1.243 nan 8.150 nan 0.000 0.504 196 Y N 2.650 122.919 120.300 -0.051 0.000 2.442 196 Y HA 0.470 5.184 4.550 0.274 0.000 0.344 196 Y C -2.227 173.525 175.900 -0.247 0.000 0.976 196 Y CA -2.502 55.529 58.100 -0.115 0.000 1.040 196 Y CB 2.153 40.603 38.460 -0.017 0.000 1.228 196 Y HN 0.515 nan 8.280 nan 0.000 0.451 197 P HA 0.016 nan 4.420 nan 0.000 0.275 197 P C -0.720 176.356 177.300 -0.374 0.000 1.227 197 P CA -0.099 62.584 63.100 -0.695 0.000 0.781 197 P CB 1.311 31.855 31.700 -1.927 0.000 0.906 198 D N 2.860 123.138 120.400 -0.203 0.000 2.428 198 D HA 0.145 4.954 4.640 0.281 0.000 0.221 198 D C -0.166 176.134 176.300 -0.001 0.000 1.123 198 D CA -0.374 53.590 54.000 -0.061 0.000 0.869 198 D CB 0.183 40.990 40.800 0.012 0.000 1.032 198 D HN 0.145 nan 8.370 nan 0.000 0.506 199 R N 2.663 123.153 120.500 -0.016 0.000 2.500 199 R HA 0.285 4.794 4.340 0.281 0.000 0.277 199 R C 0.464 176.895 176.300 0.218 0.000 1.026 199 R CA -0.905 55.274 56.100 0.132 0.000 1.058 199 R CB 0.836 31.102 30.300 -0.058 0.000 1.078 199 R HN 0.436 nan 8.270 nan 0.000 0.509 200 Q N 0.803 120.819 119.800 0.359 0.000 2.386 200 Q HA -0.018 4.490 4.340 0.281 0.000 0.282 200 Q C 0.044 176.181 176.000 0.228 0.000 1.050 200 Q CA 0.373 56.311 55.803 0.224 0.000 0.918 200 Q CB 0.930 29.743 28.738 0.124 0.000 1.266 200 Q HN 0.512 nan 8.270 nan 0.000 0.423 201 S N 0.111 115.879 115.700 0.114 0.000 2.546 201 S HA 0.291 4.930 4.470 0.281 0.000 0.290 201 S C 1.002 175.733 174.600 0.220 0.000 1.290 201 S CA 0.962 59.238 58.200 0.126 0.000 1.069 201 S CB -0.170 63.066 63.200 0.061 0.000 0.846 201 S HN 0.801 nan 8.310 nan 0.000 0.495 202 G N 3.176 112.131 108.800 0.259 0.000 2.175 202 G HA2 -0.237 3.892 3.960 0.281 0.000 0.244 202 G HA3 -0.237 3.892 3.960 0.281 0.000 0.244 202 G C 0.028 175.186 174.900 0.430 0.000 0.982 202 G CA 0.444 45.740 45.100 0.327 0.000 0.641 202 G HN 1.014 nan 8.290 nan 0.000 0.527 203 H N 1.065 120.352 119.070 0.362 0.000 2.800 203 H HA 0.444 5.169 4.556 0.282 0.000 0.291 203 H C -0.704 174.669 175.328 0.074 0.000 1.076 203 H CA -0.472 55.719 56.048 0.239 0.000 1.452 203 H CB 0.591 30.566 29.762 0.354 0.000 1.461 203 H HN 0.103 nan 8.280 nan 0.000 0.488 204 D N 7.520 128.095 120.400 0.292 0.000 2.365 204 D HA 0.045 4.854 4.640 0.281 0.000 0.237 204 D C -1.677 174.753 176.300 0.216 0.000 1.190 204 D CA -2.072 52.023 54.000 0.158 0.000 0.867 204 D CB 1.577 42.403 40.800 0.044 0.000 1.050 204 D HN 0.511 nan 8.370 nan 0.000 0.491 205 P HA 0.012 nan 4.420 nan 0.000 0.247 205 P C 0.600 177.919 177.300 0.032 0.000 1.225 205 P CA 0.241 63.333 63.100 -0.014 0.000 0.768 205 P CB 0.319 31.941 31.700 -0.130 0.000 1.020 206 R N -1.010 119.512 120.500 0.037 0.000 2.334 206 R HA 0.333 4.842 4.340 0.281 0.000 0.212 206 R C 0.671 176.986 176.300 0.024 0.000 0.897 206 R CA 0.121 56.237 56.100 0.026 0.000 1.056 206 R CB 0.248 30.563 30.300 0.025 0.000 1.046 206 R HN 0.224 nan 8.270 nan 0.000 0.513 207 L N 0.354 121.585 121.223 0.013 0.000 2.350 207 L HA 0.504 5.013 4.340 0.281 0.000 0.260 207 L C -2.475 174.344 176.870 -0.086 0.000 1.015 207 L CA -2.660 52.160 54.840 -0.035 0.000 0.821 207 L CB 1.952 43.977 42.059 -0.057 0.000 1.370 207 L HN -0.264 nan 8.230 nan 0.000 0.416 208 P HA 0.127 nan 4.420 nan 0.000 0.269 208 P C -1.233 175.862 177.300 -0.341 0.000 1.217 208 P CA -0.269 62.731 63.100 -0.166 0.000 0.783 208 P CB 0.574 32.251 31.700 -0.038 0.000 0.898 209 V N -1.295 118.315 119.914 -0.508 0.000 2.823 209 V HA 0.611 4.900 4.120 0.281 0.000 0.312 209 V C -2.737 173.088 176.094 -0.449 0.000 1.072 209 V CA -3.244 58.636 62.300 -0.701 0.000 0.937 209 V CB 1.534 32.762 31.823 -0.992 0.000 1.013 209 V HN 0.299 nan 8.190 nan 0.000 0.430 210 P HA 0.229 nan 4.420 nan 0.000 0.266 210 P C 0.850 178.211 177.300 0.102 0.000 1.195 210 P CA 0.467 63.526 63.100 -0.067 0.000 0.768 210 P CB 0.757 32.473 31.700 0.028 0.000 0.838 211 G N 0.714 109.589 108.800 0.126 0.000 3.088 211 G HA2 -0.061 4.068 3.960 0.281 0.000 0.217 211 G HA3 -0.061 4.068 3.960 0.281 0.000 0.217 211 G C 0.999 176.140 174.900 0.401 0.000 1.159 211 G CA 0.172 45.409 45.100 0.228 0.000 0.760 211 G HN 0.534 nan 8.290 nan 0.000 0.550 212 T N -2.672 112.047 114.554 0.276 0.000 3.077 212 T HA 0.295 4.814 4.350 0.281 0.000 0.269 212 T C 1.906 176.747 174.700 0.234 0.000 1.146 212 T CA 1.366 63.598 62.100 0.221 0.000 1.091 212 T CB 0.055 68.979 68.868 0.094 0.000 0.892 212 T HN 1.025 nan 8.240 nan 0.000 0.533 213 G N 1.200 110.199 108.800 0.332 0.000 2.699 213 G HA2 -0.202 3.927 3.960 0.281 0.000 0.198 213 G HA3 -0.202 3.927 3.960 0.281 0.000 0.198 213 G C 0.984 175.954 174.900 0.118 0.000 1.033 213 G CA 0.016 45.234 45.100 0.196 0.000 0.728 213 G HN 0.328 nan 8.290 nan 0.000 0.484 214 K N -0.044 120.388 120.400 0.054 0.000 2.362 214 K HA 0.045 4.534 4.320 0.281 0.000 0.200 214 K C 1.359 177.773 176.600 -0.310 0.000 1.046 214 K CA 0.936 57.128 56.287 -0.158 0.000 0.952 214 K CB -0.196 32.148 32.500 -0.259 0.000 0.753 214 K HN 0.658 nan 8.250 nan 0.000 0.466 215 W N 1.496 122.871 121.300 0.125 0.000 3.127 215 W HA 0.114 4.943 4.660 0.281 0.000 0.344 215 W C -0.250 176.454 176.519 0.308 0.000 1.151 215 W CA -0.841 56.581 57.345 0.128 0.000 1.765 215 W CB 0.260 29.691 29.460 -0.050 0.000 1.085 215 W HN -0.157 nan 8.180 nan 0.000 0.596 216 D N 0.295 120.976 120.400 0.468 0.000 2.472 216 D HA -0.101 4.707 4.640 0.281 0.000 0.237 216 D C 0.532 177.104 176.300 0.453 0.000 1.141 216 D CA 0.408 54.657 54.000 0.416 0.000 0.875 216 D CB 0.488 41.456 40.800 0.281 0.000 1.192 216 D HN -0.210 nan 8.370 nan 0.000 0.450 217 W N 1.506 123.031 121.300 0.375 0.000 2.160 217 W HA 0.031 4.858 4.660 0.279 0.000 0.352 217 W C 1.625 178.243 176.519 0.165 0.000 1.288 217 W CA -0.438 57.072 57.345 0.275 0.000 1.279 217 W CB -0.082 29.521 29.460 0.238 0.000 1.181 217 W HN 0.452 nan 8.180 nan 0.000 0.593 218 K N 0.600 121.211 120.400 0.352 0.000 2.243 218 K HA 0.169 4.658 4.320 0.281 0.000 0.201 218 K C 1.093 177.798 176.600 0.175 0.000 1.051 218 K CA 1.111 57.518 56.287 0.200 0.000 0.970 218 K CB 0.246 32.826 32.500 0.133 0.000 0.755 218 K HN 0.649 nan 8.250 nan 0.000 0.465 219 G N -0.144 108.779 108.800 0.205 0.000 2.491 219 G HA2 0.118 4.247 3.960 0.281 0.000 0.183 219 G HA3 0.118 4.247 3.960 0.281 0.000 0.183 219 G C -1.831 173.131 174.900 0.103 0.000 1.221 219 G CA -0.966 44.228 45.100 0.156 0.000 0.996 219 G HN -0.016 nan 8.290 nan 0.000 0.474 220 L N 0.863 122.117 121.223 0.053 0.000 2.342 220 L HA 0.619 5.128 4.340 0.281 0.000 0.271 220 L C 0.367 177.246 176.870 0.016 0.000 1.008 220 L CA -0.899 53.943 54.840 0.004 0.000 0.818 220 L CB 1.859 43.921 42.059 0.004 0.000 1.296 220 L HN 0.432 nan 8.230 nan 0.000 0.427 221 L N 2.145 123.379 121.223 0.018 0.000 2.473 221 L HA 0.202 4.711 4.340 0.281 0.000 0.268 221 L C -1.944 174.960 176.870 0.058 0.000 1.215 221 L CA -1.411 53.454 54.840 0.042 0.000 0.823 221 L CB 0.054 42.152 42.059 0.066 0.000 1.099 221 L HN 0.351 nan 8.230 nan 0.000 0.483 222 P HA 0.047 nan 4.420 nan 0.000 0.276 222 P C 0.186 177.545 177.300 0.098 0.000 1.252 222 P CA -0.478 62.662 63.100 0.067 0.000 0.802 222 P CB 0.452 32.179 31.700 0.045 0.000 1.035 223 F N 1.168 121.089 119.950 -0.048 0.000 2.333 223 F HA -0.137 4.557 4.527 0.277 0.000 0.300 223 F C 1.982 177.748 175.800 -0.056 0.000 1.083 223 F CA 1.382 59.338 58.000 -0.073 0.000 1.395 223 F CB -0.282 38.644 39.000 -0.123 0.000 1.056 223 F HN 0.330 nan 8.300 nan 0.000 0.529 224 E N -0.192 119.975 120.200 -0.055 0.000 2.160 224 E HA -0.210 4.309 4.350 0.281 0.000 0.195 224 E C 2.032 178.539 176.600 -0.154 0.000 0.991 224 E CA 1.515 57.846 56.400 -0.114 0.000 0.810 224 E CB -0.183 29.502 29.700 -0.026 0.000 0.742 224 E HN 0.270 nan 8.360 nan 0.000 0.466 225 M N 0.374 119.910 119.600 -0.108 0.000 2.349 225 M HA 0.020 4.668 4.480 0.281 0.000 0.266 225 M C 0.129 176.350 176.300 -0.132 0.000 1.076 225 M CA 0.434 55.688 55.300 -0.078 0.000 1.126 225 M CB -1.098 31.495 32.600 -0.013 0.000 1.392 225 M HN -0.056 nan 8.290 nan 0.000 0.440 226 N N 1.954 120.514 118.700 -0.233 0.000 2.411 226 N HA 0.051 4.960 4.740 0.281 0.000 0.265 226 N C -2.483 172.831 175.510 -0.327 0.000 1.266 226 N CA -0.519 52.359 53.050 -0.286 0.000 0.889 226 N CB -0.058 38.172 38.487 -0.428 0.000 1.069 226 N HN 0.019 nan 8.380 nan 0.000 0.476 227 P HA -0.009 nan 4.420 nan 0.000 0.262 227 P C -0.705 176.449 177.300 -0.244 0.000 1.182 227 P CA 0.394 63.337 63.100 -0.261 0.000 0.761 227 P CB 0.349 31.810 31.700 -0.399 0.000 0.795 228 K N 0.880 121.216 120.400 -0.108 0.000 2.568 228 K HA 0.791 5.280 4.320 0.281 0.000 0.273 228 K C -2.042 174.654 176.600 0.159 0.000 0.951 228 K CA -1.119 55.170 56.287 0.002 0.000 0.854 228 K CB 1.929 34.430 32.500 0.002 0.000 1.424 228 K HN 0.181 nan 8.250 nan 0.000 0.427 229 V N 2.019 122.102 119.914 0.281 0.000 2.891 229 V HA 0.506 4.794 4.120 0.281 0.000 0.304 229 V C -2.279 173.859 176.094 0.073 0.000 1.171 229 V CA -0.548 61.863 62.300 0.186 0.000 0.943 229 V CB 2.004 33.919 31.823 0.155 0.000 1.037 229 V HN 0.802 nan 8.190 nan 0.000 0.427 230 Y N 6.337 126.476 120.300 -0.268 0.000 2.331 230 Y HA 0.529 5.247 4.550 0.279 0.000 0.334 230 Y C 0.460 176.148 175.900 -0.353 0.000 0.960 230 Y CA -0.893 56.816 58.100 -0.652 0.000 1.130 230 Y CB 1.283 39.084 38.460 -1.097 0.000 1.164 230 Y HN 0.835 nan 8.280 nan 0.000 0.458 231 N N 5.201 123.486 118.700 -0.692 0.000 2.671 231 N HA -0.142 4.767 4.740 0.281 0.000 0.261 231 N C -2.735 172.628 175.510 -0.246 0.000 1.053 231 N CA 0.710 53.464 53.050 -0.494 0.000 0.732 231 N CB -0.821 37.284 38.487 -0.636 0.000 0.887 231 N HN 0.506 nan 8.380 nan 0.000 0.546 232 P HA -0.052 nan 4.420 nan 0.000 0.267 232 P C 1.056 178.287 177.300 -0.115 0.000 1.200 232 P CA -0.005 63.020 63.100 -0.124 0.000 0.772 232 P CB 0.590 32.210 31.700 -0.134 0.000 0.855 233 Q N 1.237 120.982 119.800 -0.091 0.000 2.291 233 Q HA -0.121 4.388 4.340 0.281 0.000 0.205 233 Q C 1.515 177.476 176.000 -0.066 0.000 0.970 233 Q CA 1.752 57.514 55.803 -0.069 0.000 0.876 233 Q CB -0.684 28.024 28.738 -0.050 0.000 0.935 233 Q HN 0.501 nan 8.270 nan 0.000 0.455 234 S N 0.141 115.776 115.700 -0.108 0.000 2.447 234 S HA 0.066 4.705 4.470 0.281 0.000 0.233 234 S C 1.678 176.264 174.600 -0.024 0.000 1.006 234 S CA 0.793 58.924 58.200 -0.115 0.000 0.957 234 S CB -0.425 62.571 63.200 -0.340 0.000 0.773 234 S HN 0.788 nan 8.310 nan 0.000 0.507 235 G N 0.288 109.061 108.800 -0.045 0.000 2.179 235 G HA2 -0.242 3.887 3.960 0.281 0.000 0.260 235 G HA3 -0.242 3.887 3.960 0.281 0.000 0.260 235 G C -0.084 174.897 174.900 0.135 0.000 0.977 235 G CA 0.531 45.653 45.100 0.036 0.000 0.641 235 G HN 1.326 nan 8.290 nan 0.000 0.533 236 Y N -1.726 118.572 120.300 -0.004 0.000 2.638 236 Y HA 0.782 5.499 4.550 0.278 0.000 0.335 236 Y C -0.991 174.926 175.900 0.030 0.000 1.155 236 Y CA -2.347 55.766 58.100 0.022 0.000 1.046 236 Y CB 1.116 39.588 38.460 0.020 0.000 1.303 236 Y HN 0.176 nan 8.280 nan 0.000 0.460 237 I N 2.817 123.516 120.570 0.215 0.000 2.468 237 I HA 0.753 5.092 4.170 0.281 0.000 0.284 237 I C -0.819 175.449 176.117 0.251 0.000 1.038 237 I CA -0.987 60.383 61.300 0.117 0.000 1.083 237 I CB 1.705 39.809 38.000 0.173 0.000 1.223 237 I HN 0.900 nan 8.210 nan 0.000 0.443 238 A N 6.137 129.097 122.820 0.233 0.000 2.371 238 A HA 0.777 5.266 4.320 0.281 0.000 0.311 238 A C -1.064 176.614 177.584 0.157 0.000 1.068 238 A CA -0.586 51.603 52.037 0.253 0.000 0.744 238 A CB 1.794 20.991 19.000 0.327 0.000 1.239 238 A HN 0.708 nan 8.150 nan 0.000 0.435 239 N N 1.282 120.091 118.700 0.180 0.000 2.308 239 N HA 0.286 5.195 4.740 0.281 0.000 0.283 239 N C -1.981 173.736 175.510 0.345 0.000 1.105 239 N CA -0.191 53.003 53.050 0.240 0.000 0.840 239 N CB 1.899 40.583 38.487 0.329 0.000 1.633 239 N HN 0.713 nan 8.380 nan 0.000 0.476 240 W N 3.809 125.222 121.300 0.189 0.000 1.048 240 W HA 0.322 5.126 4.660 0.240 0.000 0.296 240 W C -0.409 176.267 176.519 0.261 0.000 0.846 240 W CA -0.593 56.876 57.345 0.206 0.000 2.078 240 W CB -1.240 28.307 29.460 0.145 0.000 1.618 240 W HN 0.822 nan 8.180 nan 0.000 0.497 241 N N 1.228 120.295 118.700 0.611 0.000 2.776 241 N HA -0.256 4.653 4.740 0.281 0.000 0.250 241 N C 0.185 176.067 175.510 0.620 0.000 1.112 241 N CA 1.164 54.625 53.050 0.686 0.000 0.733 241 N CB -1.118 37.785 38.487 0.693 0.000 1.097 241 N HN 0.397 nan 8.380 nan 0.000 0.558 242 N N -0.476 118.395 118.700 0.286 0.000 2.418 242 N HA 0.215 5.124 4.740 0.281 0.000 0.283 242 N C -0.074 174.929 175.510 -0.844 0.000 1.267 242 N CA -0.453 52.517 53.050 -0.135 0.000 0.975 242 N CB 0.717 39.157 38.487 -0.077 0.000 1.167 242 N HN 0.049 nan 8.380 nan 0.000 0.581 243 S N -0.291 114.533 115.700 -1.460 0.000 2.533 243 S HA 0.121 4.760 4.470 0.281 0.000 0.282 243 S C -1.491 172.719 174.600 -0.651 0.000 1.304 243 S CA -1.062 56.199 58.200 -1.565 0.000 1.063 243 S CB 0.196 62.929 63.200 -0.779 0.000 0.881 243 S HN 0.394 nan 8.310 nan 0.000 0.493 244 P HA -0.036 nan 4.420 nan 0.000 0.216 244 P C -0.006 177.218 177.300 -0.126 0.000 1.153 244 P CA 0.973 63.951 63.100 -0.204 0.000 0.848 244 P CB 0.152 31.562 31.700 -0.485 0.000 0.787 245 Q N -1.824 117.884 119.800 -0.154 0.000 2.472 245 Q HA 0.242 4.751 4.340 0.281 0.000 0.281 245 Q C -1.128 174.880 176.000 0.014 0.000 0.997 245 Q CA -0.967 54.804 55.803 -0.053 0.000 0.828 245 Q CB 1.478 30.175 28.738 -0.067 0.000 1.443 245 Q HN -0.280 nan 8.270 nan 0.000 0.390 246 K N 1.826 122.237 120.400 0.019 0.000 2.484 246 K HA -0.050 4.439 4.320 0.281 0.000 0.280 246 K C -0.722 175.922 176.600 0.074 0.000 1.013 246 K CA 1.196 57.508 56.287 0.042 0.000 1.029 246 K CB 0.244 32.761 32.500 0.027 0.000 0.902 246 K HN 0.691 nan 8.250 nan 0.000 0.481 247 D N 1.242 121.698 120.400 0.093 0.000 2.911 247 D HA -0.257 4.552 4.640 0.281 0.000 0.199 247 D C -0.822 175.548 176.300 0.117 0.000 1.041 247 D CA 0.969 55.023 54.000 0.090 0.000 1.013 247 D CB -1.484 39.352 40.800 0.061 0.000 1.093 247 D HN 0.573 nan 8.370 nan 0.000 0.431 248 Y N 2.693 123.015 120.300 0.037 0.000 2.359 248 Y HA 0.383 5.099 4.550 0.276 0.000 0.334 248 Y C -1.889 174.122 175.900 0.185 0.000 1.058 248 Y CA -1.507 56.617 58.100 0.040 0.000 1.244 248 Y CB 0.902 39.331 38.460 -0.052 0.000 1.187 248 Y HN -0.157 nan 8.280 nan 0.000 0.510 249 P HA 0.292 nan 4.420 nan 0.000 0.280 249 P C -1.044 176.129 177.300 -0.211 0.000 1.244 249 P CA -0.276 62.679 63.100 -0.241 0.000 0.784 249 P CB 1.423 32.951 31.700 -0.287 0.000 0.913 250 A N 3.021 125.767 122.820 -0.124 0.000 2.296 250 A HA 0.347 4.836 4.320 0.281 0.000 0.264 250 A C 0.762 178.132 177.584 -0.356 0.000 1.097 250 A CA -0.354 51.358 52.037 -0.542 0.000 0.811 250 A CB -0.268 18.189 19.000 -0.905 0.000 1.072 250 A HN 0.612 nan 8.150 nan 0.000 0.495 251 S N -0.905 114.506 115.700 -0.482 0.000 2.550 251 S HA -0.033 4.606 4.470 0.281 0.000 0.285 251 S C 0.852 175.312 174.600 -0.232 0.000 1.326 251 S CA 0.613 58.606 58.200 -0.346 0.000 1.037 251 S CB 0.032 62.867 63.200 -0.608 0.000 0.838 251 S HN 0.763 nan 8.310 nan 0.000 0.519 252 D N 2.713 123.036 120.400 -0.129 0.000 2.349 252 D HA 0.029 4.837 4.640 0.281 0.000 0.224 252 D C 0.423 176.679 176.300 -0.074 0.000 1.029 252 D CA 0.121 54.081 54.000 -0.067 0.000 0.879 252 D CB -0.530 40.259 40.800 -0.019 0.000 0.906 252 D HN 0.476 nan 8.370 nan 0.000 0.528 253 L N 1.426 122.556 121.223 -0.156 0.000 2.559 253 L HA 0.002 4.511 4.340 0.281 0.000 0.274 253 L C 1.202 177.943 176.870 -0.214 0.000 1.205 253 L CA -0.582 54.100 54.840 -0.262 0.000 0.907 253 L CB 0.065 41.949 42.059 -0.293 0.000 1.153 253 L HN 0.089 nan 8.230 nan 0.000 0.490 254 F N 1.805 121.673 119.950 -0.137 0.000 2.216 254 F HA -0.083 4.621 4.527 0.294 0.000 0.300 254 F C 1.908 177.665 175.800 -0.071 0.000 1.085 254 F CA 0.869 58.809 58.000 -0.100 0.000 1.326 254 F CB -0.634 38.219 39.000 -0.245 0.000 1.027 254 F HN 0.433 nan 8.300 nan 0.000 0.497 255 A N -0.970 121.601 122.820 -0.415 0.000 2.278 255 A HA 0.205 4.693 4.320 0.281 0.000 0.212 255 A C -0.085 177.432 177.584 -0.111 0.000 1.213 255 A CA -0.178 51.748 52.037 -0.184 0.000 0.840 255 A CB -1.113 17.684 19.000 -0.338 0.000 0.866 255 A HN 0.374 nan 8.150 nan 0.000 0.489 256 F N 0.328 120.129 119.950 -0.248 0.000 2.449 256 F HA 0.677 5.355 4.527 0.252 0.000 0.342 256 F C -0.786 174.870 175.800 -0.240 0.000 1.127 256 F CA -1.120 56.712 58.000 -0.280 0.000 0.975 256 F CB 1.045 39.821 39.000 -0.374 0.000 1.146 256 F HN -0.049 nan 8.300 nan 0.000 0.444 257 L N 4.976 125.960 121.223 -0.398 0.000 2.422 257 L HA 0.386 4.895 4.340 0.281 0.000 0.264 257 L C -1.549 175.218 176.870 -0.172 0.000 0.984 257 L CA -0.780 53.949 54.840 -0.185 0.000 0.819 257 L CB 2.223 44.268 42.059 -0.023 0.000 1.330 257 L HN 0.511 nan 8.230 nan 0.000 0.410 258 W N 2.517 123.835 121.300 0.031 0.000 2.282 258 W HA 0.667 5.482 4.660 0.258 0.000 0.322 258 W C 0.289 176.830 176.519 0.037 0.000 1.011 258 W CA -1.005 56.359 57.345 0.032 0.000 1.392 258 W CB 1.375 30.910 29.460 0.124 0.000 1.215 258 W HN 0.530 nan 8.180 nan 0.000 0.394 259 G N 0.237 109.168 108.800 0.217 0.000 3.105 259 G HA2 0.469 4.598 3.960 0.281 0.000 0.277 259 G HA3 0.469 4.598 3.960 0.281 0.000 0.277 259 G C 0.769 175.734 174.900 0.109 0.000 1.375 259 G CA -0.181 45.012 45.100 0.154 0.000 0.962 259 G HN 0.376 nan 8.290 nan 0.000 0.541 260 G N -0.465 108.418 108.800 0.138 0.000 2.462 260 G HA2 0.263 4.392 3.960 0.281 0.000 0.220 260 G HA3 0.263 4.392 3.960 0.281 0.000 0.220 260 G C 0.879 175.746 174.900 -0.055 0.000 1.121 260 G CA 1.539 46.720 45.100 0.135 0.000 0.758 260 G HN 1.174 nan 8.290 nan 0.000 0.559 261 A N 0.412 123.124 122.820 -0.179 0.000 2.294 261 A HA 0.559 5.048 4.320 0.281 0.000 0.316 261 A C -0.871 176.576 177.584 -0.229 0.000 1.359 261 A CA -0.457 51.302 52.037 -0.463 0.000 0.956 261 A CB 0.476 19.093 19.000 -0.637 0.000 1.155 261 A HN 0.154 nan 8.150 nan 0.000 0.544 262 D N 2.010 122.286 120.400 -0.207 0.000 2.934 262 D HA 0.175 4.983 4.640 0.281 0.000 0.230 262 D C 1.070 177.275 176.300 -0.160 0.000 1.204 262 D CA -0.471 53.446 54.000 -0.140 0.000 0.873 262 D CB 1.444 42.209 40.800 -0.058 0.000 1.645 262 D HN 0.622 nan 8.370 nan 0.000 0.502 263 R N 1.871 122.235 120.500 -0.227 0.000 2.241 263 R HA -0.040 4.468 4.340 0.281 0.000 0.224 263 R C 1.483 177.762 176.300 -0.035 0.000 1.101 263 R CA 0.599 56.522 56.100 -0.295 0.000 0.995 263 R CB -0.294 29.559 30.300 -0.745 0.000 0.870 263 R HN 0.199 nan 8.270 nan 0.000 0.463 264 V N 1.740 121.699 119.914 0.074 0.000 2.759 264 V HA -0.164 4.124 4.120 0.281 0.000 0.256 264 V C 1.434 177.608 176.094 0.133 0.000 1.080 264 V CA 2.169 64.616 62.300 0.246 0.000 1.101 264 V CB -0.312 31.632 31.823 0.202 0.000 0.698 264 V HN 0.501 nan 8.190 nan 0.000 0.477 265 T N -0.126 114.451 114.554 0.037 0.000 2.881 265 T HA -0.129 4.390 4.350 0.281 0.000 0.270 265 T C 1.696 176.383 174.700 -0.022 0.000 1.068 265 T CA 1.276 63.373 62.100 -0.005 0.000 1.131 265 T CB -0.228 68.610 68.868 -0.050 0.000 0.871 265 T HN 0.509 nan 8.240 nan 0.000 0.479 266 E N 0.792 120.996 120.200 0.008 0.000 2.265 266 E HA 0.002 4.521 4.350 0.281 0.000 0.196 266 E C 2.026 178.577 176.600 -0.082 0.000 0.996 266 E CA 0.683 57.073 56.400 -0.018 0.000 0.832 266 E CB -0.175 29.563 29.700 0.064 0.000 0.756 266 E HN 0.573 nan 8.360 nan 0.000 0.491 267 I N 0.856 121.390 120.570 -0.059 0.000 2.556 267 I HA -0.144 4.195 4.170 0.281 0.000 0.251 267 I C 1.676 177.632 176.117 -0.268 0.000 1.105 267 I CA 0.492 61.644 61.300 -0.247 0.000 1.436 267 I CB -0.135 37.741 38.000 -0.206 0.000 1.139 267 I HN -0.135 nan 8.210 nan 0.000 0.438 268 D N 1.215 121.542 120.400 -0.121 0.000 2.133 268 D HA -0.230 4.579 4.640 0.281 0.000 0.195 268 D C 2.097 178.285 176.300 -0.188 0.000 0.997 268 D CA 1.213 55.143 54.000 -0.117 0.000 0.840 268 D CB -0.372 40.470 40.800 0.071 0.000 0.947 268 D HN 0.243 nan 8.370 nan 0.000 0.452 269 R N 0.520 120.932 120.500 -0.147 0.000 2.083 269 R HA -0.103 4.406 4.340 0.281 0.000 0.237 269 R C 2.439 178.616 176.300 -0.206 0.000 1.137 269 R CA 1.028 57.039 56.100 -0.148 0.000 0.951 269 R CB -0.326 29.898 30.300 -0.127 0.000 0.851 269 R HN 0.179 nan 8.270 nan 0.000 0.434 270 L N 0.479 121.543 121.223 -0.266 0.000 2.141 270 L HA -0.134 4.375 4.340 0.281 0.000 0.209 270 L C 2.246 178.912 176.870 -0.339 0.000 1.094 270 L CA 0.832 55.490 54.840 -0.303 0.000 0.763 270 L CB -0.226 41.611 42.059 -0.370 0.000 0.908 270 L HN 0.294 nan 8.230 nan 0.000 0.437 271 L N -0.901 120.061 121.223 -0.435 0.000 2.270 271 L HA -0.077 4.432 4.340 0.281 0.000 0.210 271 L C 2.168 178.805 176.870 -0.389 0.000 1.104 271 L CA 0.829 55.369 54.840 -0.499 0.000 0.804 271 L CB -0.248 41.306 42.059 -0.840 0.000 0.937 271 L HN 0.251 nan 8.230 nan 0.000 0.450 272 E N -0.330 119.682 120.200 -0.313 0.000 2.318 272 E HA -0.167 4.352 4.350 0.281 0.000 0.193 272 E C 1.939 178.467 176.600 -0.121 0.000 0.998 272 E CA 0.103 56.406 56.400 -0.162 0.000 0.859 272 E CB 0.160 29.811 29.700 -0.082 0.000 0.812 272 E HN 0.427 nan 8.360 nan 0.000 0.492 273 Q N 1.477 121.189 119.800 -0.146 0.000 2.135 273 Q HA -0.116 4.392 4.340 0.281 0.000 0.204 273 Q C 0.157 176.096 176.000 -0.102 0.000 0.981 273 Q CA 1.168 56.900 55.803 -0.118 0.000 0.856 273 Q CB 0.273 28.929 28.738 -0.137 0.000 0.902 273 Q HN -0.040 nan 8.270 nan 0.000 0.425 274 K N -0.025 120.305 120.400 -0.116 0.000 2.274 274 K HA 0.217 4.706 4.320 0.281 0.000 0.262 274 K C -2.162 174.391 176.600 -0.078 0.000 0.961 274 K CA -2.092 54.140 56.287 -0.091 0.000 0.833 274 K CB 1.860 34.301 32.500 -0.098 0.000 1.102 274 K HN -0.106 nan 8.250 nan 0.000 0.436 275 P HA -0.149 nan 4.420 nan 0.000 0.214 275 P C -0.409 176.874 177.300 -0.029 0.000 1.163 275 P CA 1.370 64.450 63.100 -0.033 0.000 0.889 275 P CB 0.339 32.025 31.700 -0.024 0.000 0.790 276 R N -1.361 119.119 120.500 -0.032 0.000 2.807 276 R HA 0.619 5.128 4.340 0.281 0.000 0.276 276 R C -1.054 175.224 176.300 -0.037 0.000 0.979 276 R CA -0.948 55.137 56.100 -0.024 0.000 0.928 276 R CB 1.466 31.759 30.300 -0.012 0.000 1.191 276 R HN -0.119 nan 8.270 nan 0.000 0.471 277 L N 0.538 121.744 121.223 -0.029 0.000 2.354 277 L HA 0.477 4.985 4.340 0.281 0.000 0.269 277 L C 0.377 177.241 176.870 -0.008 0.000 1.005 277 L CA -0.562 54.259 54.840 -0.033 0.000 0.819 277 L CB 2.094 44.124 42.059 -0.047 0.000 1.311 277 L HN 0.746 nan 8.230 nan 0.000 0.423 278 T N -1.556 112.989 114.554 -0.014 0.000 2.881 278 T HA 0.566 5.085 4.350 0.281 0.000 0.278 278 T C 1.265 175.965 174.700 0.001 0.000 0.982 278 T CA -0.125 61.971 62.100 -0.007 0.000 0.989 278 T CB 1.307 70.162 68.868 -0.022 0.000 1.058 278 T HN 0.619 nan 8.240 nan 0.000 0.529 279 A N 0.798 123.614 122.820 -0.006 0.000 1.917 279 A HA -0.152 4.337 4.320 0.281 0.000 0.219 279 A C 1.992 179.551 177.584 -0.043 0.000 1.182 279 A CA 1.992 54.017 52.037 -0.021 0.000 0.633 279 A CB -1.126 17.836 19.000 -0.064 0.000 0.819 279 A HN 0.893 nan 8.150 nan 0.000 0.448 280 D N -0.597 119.752 120.400 -0.086 0.000 2.117 280 D HA -0.129 4.680 4.640 0.281 0.000 0.198 280 D C 2.229 178.534 176.300 0.007 0.000 0.982 280 D CA 1.499 55.453 54.000 -0.077 0.000 0.828 280 D CB -0.477 40.258 40.800 -0.108 0.000 0.967 280 D HN 0.654 nan 8.370 nan 0.000 0.464 281 Q N 0.265 120.056 119.800 -0.015 0.000 2.167 281 Q HA -0.024 4.484 4.340 0.281 0.000 0.202 281 Q C 2.139 178.133 176.000 -0.011 0.000 0.970 281 Q CA 1.288 57.071 55.803 -0.033 0.000 0.855 281 Q CB -0.065 28.639 28.738 -0.057 0.000 0.911 281 Q HN 0.209 nan 8.270 nan 0.000 0.438 282 A N 0.608 123.465 122.820 0.061 0.000 1.969 282 A HA -0.164 4.324 4.320 0.281 0.000 0.218 282 A C 1.691 179.461 177.584 0.310 0.000 1.169 282 A CA 0.732 52.876 52.037 0.178 0.000 0.635 282 A CB -0.842 18.299 19.000 0.237 0.000 0.810 282 A HN 0.673 nan 8.150 nan 0.000 0.445 283 W N 1.013 122.326 121.300 0.021 0.000 2.436 283 W HA -0.108 4.725 4.660 0.287 0.000 0.284 283 W C 0.726 177.225 176.519 -0.033 0.000 1.225 283 W CA 1.602 58.941 57.345 -0.011 0.000 1.271 283 W CB -0.172 29.194 29.460 -0.157 0.000 1.114 283 W HN 0.375 nan 8.180 nan 0.000 0.559 284 D N 0.580 121.008 120.400 0.047 0.000 2.182 284 D HA -0.170 4.639 4.640 0.281 0.000 0.201 284 D C 2.254 178.398 176.300 -0.260 0.000 0.986 284 D CA 1.386 55.313 54.000 -0.121 0.000 0.847 284 D CB -0.482 40.254 40.800 -0.107 0.000 0.942 284 D HN 0.015 nan 8.370 nan 0.000 0.467 285 V N 1.073 120.838 119.914 -0.248 0.000 2.568 285 V HA -0.227 4.061 4.120 0.281 0.000 0.253 285 V C 2.385 178.254 176.094 -0.376 0.000 1.072 285 V CA 0.908 62.945 62.300 -0.439 0.000 1.084 285 V CB -0.380 30.924 31.823 -0.866 0.000 0.676 285 V HN 0.241 nan 8.190 nan 0.000 0.469 286 I N -0.237 120.205 120.570 -0.213 0.000 2.142 286 I HA -0.261 4.077 4.170 0.281 0.000 0.240 286 I C 2.747 178.664 176.117 -0.333 0.000 1.078 286 I CA 1.922 63.098 61.300 -0.207 0.000 1.343 286 I CB -0.532 37.202 38.000 -0.443 0.000 1.046 286 I HN 0.204 nan 8.210 nan 0.000 0.405 287 R N 0.697 120.819 120.500 -0.630 0.000 2.096 287 R HA -0.230 4.279 4.340 0.281 0.000 0.240 287 R C 2.434 178.431 176.300 -0.504 0.000 1.139 287 R CA 1.721 57.202 56.100 -1.031 0.000 0.952 287 R CB -0.107 29.451 30.300 -1.235 0.000 0.854 287 R HN 0.361 nan 8.270 nan 0.000 0.436 288 Q N -0.290 119.279 119.800 -0.386 0.000 2.050 288 Q HA -0.120 4.389 4.340 0.281 0.000 0.202 288 Q C 2.212 178.091 176.000 -0.201 0.000 0.980 288 Q CA 2.321 57.958 55.803 -0.277 0.000 0.840 288 Q CB -0.671 27.901 28.738 -0.276 0.000 0.898 288 Q HN 0.592 nan 8.270 nan 0.000 0.424 289 T N -0.956 113.475 114.554 -0.206 0.000 2.867 289 T HA -0.097 4.422 4.350 0.281 0.000 0.268 289 T C 2.036 176.773 174.700 0.061 0.000 1.057 289 T CA 1.472 63.528 62.100 -0.073 0.000 1.136 289 T CB -0.365 68.394 68.868 -0.182 0.000 0.874 289 T HN 0.317 nan 8.240 nan 0.000 0.466 290 S N 1.539 117.241 115.700 0.004 0.000 2.481 290 S HA 0.039 4.678 4.470 0.281 0.000 0.231 290 S C 1.977 176.637 174.600 0.101 0.000 0.996 290 S CA 0.054 58.307 58.200 0.089 0.000 0.942 290 S CB -0.369 62.895 63.200 0.107 0.000 0.768 290 S HN 0.606 nan 8.310 nan 0.000 0.520 291 R N 0.049 120.570 120.500 0.035 0.000 2.365 291 R HA 0.295 4.804 4.340 0.281 0.000 0.223 291 R C 0.232 176.503 176.300 -0.048 0.000 0.899 291 R CA -0.095 56.021 56.100 0.026 0.000 1.059 291 R CB 0.072 30.363 30.300 -0.014 0.000 1.086 291 R HN 0.351 nan 8.270 nan 0.000 0.522 292 Q N 2.423 122.196 119.800 -0.045 0.000 2.296 292 Q HA -0.024 4.485 4.340 0.281 0.000 0.263 292 Q C -0.658 175.289 176.000 -0.088 0.000 1.026 292 Q CA 0.119 55.852 55.803 -0.117 0.000 0.912 292 Q CB 0.650 29.336 28.738 -0.086 0.000 1.198 292 Q HN -0.009 nan 8.270 nan 0.000 0.407 293 D N 4.203 124.497 120.400 -0.177 0.000 2.417 293 D HA -0.047 4.762 4.640 0.281 0.000 0.250 293 D C 0.253 176.520 176.300 -0.055 0.000 1.166 293 D CA 0.209 54.179 54.000 -0.050 0.000 0.881 293 D CB 0.845 41.645 40.800 0.000 0.000 1.164 293 D HN 0.761 nan 8.370 nan 0.000 0.467 294 L N 3.488 124.694 121.223 -0.028 0.000 2.509 294 L HA 0.028 4.537 4.340 0.281 0.000 0.222 294 L C 1.803 178.658 176.870 -0.026 0.000 1.123 294 L CA 0.070 54.864 54.840 -0.076 0.000 0.856 294 L CB -0.176 41.790 42.059 -0.155 0.000 0.985 294 L HN 0.382 nan 8.230 nan 0.000 0.456 295 N N -0.073 118.692 118.700 0.108 0.000 2.415 295 N HA -0.029 4.880 4.740 0.281 0.000 0.174 295 N C 1.804 177.470 175.510 0.260 0.000 1.048 295 N CA 0.318 53.521 53.050 0.256 0.000 0.895 295 N CB 0.349 39.125 38.487 0.481 0.000 1.036 295 N HN 0.140 nan 8.380 nan 0.000 0.449 296 L N 2.628 123.964 121.223 0.188 0.000 1.978 296 L HA -0.189 4.320 4.340 0.281 0.000 0.218 296 L C 2.421 179.328 176.870 0.061 0.000 1.075 296 L CA 1.847 56.771 54.840 0.140 0.000 0.767 296 L CB -0.593 41.489 42.059 0.038 0.000 0.890 296 L HN 0.053 nan 8.230 nan 0.000 0.434 297 R N -0.778 119.708 120.500 -0.024 0.000 2.152 297 R HA -0.148 4.361 4.340 0.281 0.000 0.232 297 R C 2.190 178.444 176.300 -0.078 0.000 1.117 297 R CA 1.670 57.734 56.100 -0.060 0.000 0.981 297 R CB -0.301 29.939 30.300 -0.101 0.000 0.870 297 R HN 0.537 nan 8.270 nan 0.000 0.451 298 L N -0.776 120.353 121.223 -0.156 0.000 2.044 298 L HA -0.048 4.461 4.340 0.281 0.000 0.205 298 L C 1.420 178.117 176.870 -0.287 0.000 1.075 298 L CA 1.122 55.730 54.840 -0.386 0.000 0.747 298 L CB -0.170 41.392 42.059 -0.828 0.000 0.903 298 L HN 0.147 nan 8.230 nan 0.000 0.435 299 F N -1.883 118.187 119.950 0.201 0.000 2.706 299 F HA 0.107 4.801 4.527 0.279 0.000 0.308 299 F C 1.738 177.553 175.800 0.025 0.000 1.095 299 F CA -0.310 57.805 58.000 0.193 0.000 1.244 299 F CB -0.126 39.048 39.000 0.291 0.000 1.063 299 F HN -0.141 nan 8.300 nan 0.000 0.582 300 L N 2.348 123.653 121.223 0.136 0.000 2.013 300 L HA -0.101 4.408 4.340 0.281 0.000 0.212 300 L C -0.758 176.132 176.870 0.033 0.000 1.073 300 L CA 2.413 57.278 54.840 0.042 0.000 0.753 300 L CB -1.616 40.463 42.059 0.034 0.000 0.890 300 L HN -0.098 nan 8.230 nan 0.000 0.432 301 P HA -0.111 nan 4.420 nan 0.000 0.216 301 P C 1.629 178.964 177.300 0.058 0.000 1.150 301 P CA 1.736 64.863 63.100 0.045 0.000 0.837 301 P CB -0.157 31.572 31.700 0.048 0.000 0.786 302 T N -0.490 114.134 114.554 0.117 0.000 2.777 302 T HA -0.052 4.467 4.350 0.281 0.000 0.266 302 T C 1.705 176.459 174.700 0.091 0.000 1.040 302 T CA 1.016 63.206 62.100 0.149 0.000 1.141 302 T CB -0.830 68.234 68.868 0.327 0.000 0.868 302 T HN 0.049 nan 8.240 nan 0.000 0.444 303 L N 0.610 121.838 121.223 0.009 0.000 2.093 303 L HA -0.104 4.405 4.340 0.281 0.000 0.208 303 L C 2.805 179.645 176.870 -0.050 0.000 1.085 303 L CA 1.278 56.058 54.840 -0.100 0.000 0.755 303 L CB -0.461 41.423 42.059 -0.291 0.000 0.904 303 L HN 0.294 nan 8.230 nan 0.000 0.435 304 Q N -0.455 119.329 119.800 -0.026 0.000 2.083 304 Q HA -0.129 4.380 4.340 0.281 0.000 0.198 304 Q C 2.489 178.483 176.000 -0.010 0.000 0.969 304 Q CA 1.426 57.217 55.803 -0.020 0.000 0.838 304 Q CB -0.252 28.478 28.738 -0.013 0.000 0.900 304 Q HN 0.540 nan 8.270 nan 0.000 0.436 305 A N 1.172 123.994 122.820 0.003 0.000 1.902 305 A HA -0.144 4.345 4.320 0.281 0.000 0.217 305 A C 2.285 179.871 177.584 0.003 0.000 1.181 305 A CA 1.661 53.700 52.037 0.002 0.000 0.623 305 A CB -0.823 18.180 19.000 0.007 0.000 0.818 305 A HN 0.395 nan 8.150 nan 0.000 0.443 306 A N -0.568 122.262 122.820 0.016 0.000 1.969 306 A HA -0.031 4.458 4.320 0.281 0.000 0.218 306 A C 2.156 179.746 177.584 0.011 0.000 1.169 306 A CA 2.189 54.241 52.037 0.024 0.000 0.635 306 A CB -0.934 18.105 19.000 0.066 0.000 0.810 306 A HN 0.798 nan 8.150 nan 0.000 0.445 307 T N -2.501 112.051 114.554 -0.003 0.000 3.105 307 T HA 0.121 4.639 4.350 0.281 0.000 0.253 307 T C 1.480 176.166 174.700 -0.023 0.000 1.047 307 T CA 0.789 62.879 62.100 -0.017 0.000 0.944 307 T CB -0.196 68.652 68.868 -0.032 0.000 1.016 307 T HN 0.535 nan 8.240 nan 0.000 0.544 308 S N 0.963 116.652 115.700 -0.018 0.000 2.474 308 S HA 0.114 4.753 4.470 0.281 0.000 0.235 308 S C 1.840 176.427 174.600 -0.021 0.000 0.997 308 S CA 0.594 58.782 58.200 -0.020 0.000 0.949 308 S CB -0.678 62.512 63.200 -0.016 0.000 0.766 308 S HN 0.618 nan 8.310 nan 0.000 0.517 309 G N 0.674 109.462 108.800 -0.019 0.000 3.805 309 G HA2 0.534 4.663 3.960 0.281 0.000 0.290 309 G HA3 0.534 4.663 3.960 0.281 0.000 0.290 309 G C -0.108 174.778 174.900 -0.023 0.000 1.077 309 G CA -0.512 44.577 45.100 -0.020 0.000 0.852 309 G HN 0.400 nan 8.290 nan 0.000 0.531 310 L N 1.377 122.582 121.223 -0.030 0.000 2.344 310 L HA 0.471 4.980 4.340 0.281 0.000 0.272 310 L C 1.056 177.899 176.870 -0.045 0.000 1.035 310 L CA -0.877 53.941 54.840 -0.038 0.000 0.807 310 L CB 1.857 43.888 42.059 -0.046 0.000 1.237 310 L HN 0.167 nan 8.230 nan 0.000 0.442 311 T N -2.074 112.450 114.554 -0.049 0.000 2.849 311 T HA 0.066 4.584 4.350 0.281 0.000 0.284 311 T C 0.562 175.220 174.700 -0.069 0.000 1.004 311 T CA -0.524 61.545 62.100 -0.052 0.000 1.021 311 T CB 1.185 70.026 68.868 -0.046 0.000 1.013 311 T HN 0.644 nan 8.240 nan 0.000 0.527 312 Q N 0.134 119.893 119.800 -0.068 0.000 2.436 312 Q HA -0.061 4.448 4.340 0.281 0.000 0.209 312 Q C 2.071 178.009 176.000 -0.104 0.000 0.965 312 Q CA 1.000 56.753 55.803 -0.083 0.000 0.910 312 Q CB -0.191 28.505 28.738 -0.070 0.000 0.980 312 Q HN 0.904 nan 8.270 nan 0.000 0.491 313 S N -0.732 114.913 115.700 -0.092 0.000 2.562 313 S HA -0.035 4.604 4.470 0.281 0.000 0.221 313 S C 0.481 174.995 174.600 -0.144 0.000 0.975 313 S CA -0.070 58.069 58.200 -0.102 0.000 0.918 313 S CB 0.190 63.349 63.200 -0.069 0.000 0.772 313 S HN 0.210 nan 8.310 nan 0.000 0.531 314 D N 3.273 123.583 120.400 -0.149 0.000 2.325 314 D HA 0.213 5.022 4.640 0.281 0.000 0.251 314 D C -1.383 174.737 176.300 -0.299 0.000 1.196 314 D CA -2.079 51.807 54.000 -0.191 0.000 0.866 314 D CB 1.804 42.526 40.800 -0.129 0.000 1.101 314 D HN 0.084 nan 8.370 nan 0.000 0.476 315 P HA -0.117 nan 4.420 nan 0.000 0.220 315 P C 1.081 178.058 177.300 -0.539 0.000 1.148 315 P CA 0.719 63.314 63.100 -0.842 0.000 0.803 315 P CB 0.484 31.020 31.700 -1.940 0.000 0.782 316 R N -0.076 120.229 120.500 -0.324 0.000 2.096 316 R HA -0.113 4.396 4.340 0.281 0.000 0.235 316 R C 2.656 178.893 176.300 -0.105 0.000 1.127 316 R CA 1.328 57.360 56.100 -0.114 0.000 0.968 316 R CB -0.552 29.728 30.300 -0.034 0.000 0.861 316 R HN 0.109 nan 8.270 nan 0.000 0.440 317 R N 1.368 121.788 120.500 -0.134 0.000 2.066 317 R HA -0.166 4.343 4.340 0.281 0.000 0.232 317 R C 2.237 178.464 176.300 -0.122 0.000 1.131 317 R CA 1.854 57.888 56.100 -0.109 0.000 0.955 317 R CB -0.354 29.884 30.300 -0.104 0.000 0.851 317 R HN 0.212 nan 8.270 nan 0.000 0.432 318 Q N 0.098 119.795 119.800 -0.172 0.000 2.197 318 Q HA -0.173 4.336 4.340 0.281 0.000 0.207 318 Q C 1.921 177.839 176.000 -0.136 0.000 0.984 318 Q CA 1.927 57.627 55.803 -0.172 0.000 0.869 318 Q CB -0.131 28.461 28.738 -0.243 0.000 0.906 318 Q HN 0.505 nan 8.270 nan 0.000 0.426 319 L N -0.608 120.554 121.223 -0.103 0.000 2.056 319 L HA -0.160 4.349 4.340 0.281 0.000 0.207 319 L C 2.371 179.203 176.870 -0.064 0.000 1.078 319 L CA 0.760 55.576 54.840 -0.040 0.000 0.749 319 L CB -0.395 41.701 42.059 0.062 0.000 0.901 319 L HN 0.145 nan 8.230 nan 0.000 0.433 320 V N -0.152 119.714 119.914 -0.079 0.000 2.358 320 V HA -0.255 4.034 4.120 0.281 0.000 0.246 320 V C 2.353 178.412 176.094 -0.058 0.000 1.047 320 V CA 1.697 63.947 62.300 -0.083 0.000 1.035 320 V CB -0.489 31.280 31.823 -0.090 0.000 0.658 320 V HN 0.445 nan 8.190 nan 0.000 0.452 321 E N -0.032 120.130 120.200 -0.064 0.000 2.118 321 E HA -0.215 4.304 4.350 0.281 0.000 0.195 321 E C 2.266 178.839 176.600 -0.045 0.000 0.992 321 E CA 1.828 58.196 56.400 -0.053 0.000 0.804 321 E CB -0.297 29.364 29.700 -0.065 0.000 0.741 321 E HN 0.599 nan 8.360 nan 0.000 0.458 322 T N 1.434 115.947 114.554 -0.068 0.000 2.720 322 T HA -0.142 4.377 4.350 0.281 0.000 0.268 322 T C 1.914 176.602 174.700 -0.019 0.000 1.037 322 T CA 0.905 62.956 62.100 -0.081 0.000 1.144 322 T CB -0.140 68.644 68.868 -0.140 0.000 0.864 322 T HN 0.107 nan 8.240 nan 0.000 0.444 323 L N 0.475 121.704 121.223 0.010 0.000 2.156 323 L HA -0.052 4.456 4.340 0.281 0.000 0.208 323 L C 2.912 179.864 176.870 0.137 0.000 1.095 323 L CA 0.969 55.882 54.840 0.120 0.000 0.770 323 L CB -0.922 41.180 42.059 0.072 0.000 0.914 323 L HN 0.244 nan 8.230 nan 0.000 0.439 324 T N -0.357 114.230 114.554 0.055 0.000 2.746 324 T HA -0.177 4.342 4.350 0.281 0.000 0.267 324 T C 1.947 176.680 174.700 0.055 0.000 1.039 324 T CA 1.310 63.432 62.100 0.037 0.000 1.142 324 T CB -0.147 68.723 68.868 0.003 0.000 0.866 324 T HN 0.296 nan 8.240 nan 0.000 0.444 325 R N -0.954 119.585 120.500 0.064 0.000 2.276 325 R HA 0.044 4.553 4.340 0.281 0.000 0.203 325 R C 0.336 176.727 176.300 0.152 0.000 1.017 325 R CA 0.018 56.160 56.100 0.070 0.000 1.010 325 R CB 0.071 30.395 30.300 0.040 0.000 0.900 325 R HN 0.310 nan 8.270 nan 0.000 0.469 326 W N 2.550 123.821 121.300 -0.049 0.000 2.316 326 W HA 0.043 4.872 4.660 0.281 0.000 0.321 326 W C 0.388 176.876 176.519 -0.053 0.000 1.203 326 W CA -1.326 55.988 57.345 -0.051 0.000 1.214 326 W CB 0.855 30.285 29.460 -0.052 0.000 1.169 326 W HN 0.088 nan 8.180 nan 0.000 0.561 327 D N 1.383 121.586 120.400 -0.328 0.000 2.354 327 D HA 0.120 4.929 4.640 0.281 0.000 0.209 327 D C 1.617 177.421 176.300 -0.827 0.000 1.015 327 D CA 0.670 54.411 54.000 -0.431 0.000 0.867 327 D CB -0.275 40.364 40.800 -0.268 0.000 0.933 327 D HN 0.706 nan 8.370 nan 0.000 0.520 328 G N 0.359 108.016 108.800 -1.904 0.000 2.179 328 G HA2 -0.228 3.901 3.960 0.281 0.000 0.260 328 G HA3 -0.228 3.901 3.960 0.281 0.000 0.260 328 G C -0.021 174.118 174.900 -1.268 0.000 0.977 328 G CA 0.147 43.884 45.100 -2.271 0.000 0.641 328 G HN 0.352 nan 8.290 nan 0.000 0.533 329 I N 2.027 122.115 120.570 -0.803 0.000 2.281 329 I HA 0.206 4.545 4.170 0.281 0.000 0.293 329 I C 0.182 176.230 176.117 -0.115 0.000 1.085 329 I CA -0.972 60.123 61.300 -0.342 0.000 1.257 329 I CB 0.004 37.864 38.000 -0.233 0.000 1.430 329 I HN 0.029 nan 8.210 nan 0.000 0.489 330 N N 7.244 125.865 118.700 -0.130 0.000 2.492 330 N HA 0.382 5.291 4.740 0.281 0.000 0.262 330 N C -0.433 175.078 175.510 0.002 0.000 1.202 330 N CA 0.072 52.997 53.050 -0.209 0.000 0.926 330 N CB 1.705 39.603 38.487 -0.981 0.000 1.078 330 N HN 0.453 nan 8.380 nan 0.000 0.454 331 L N 1.888 123.198 121.223 0.145 0.000 2.388 331 L HA 0.457 4.966 4.340 0.281 0.000 0.264 331 L C -0.054 177.069 176.870 0.421 0.000 0.998 331 L CA -0.829 54.163 54.840 0.254 0.000 0.817 331 L CB 2.048 44.205 42.059 0.163 0.000 1.338 331 L HN 0.215 nan 8.230 nan 0.000 0.414 332 L N 1.991 123.425 121.223 0.351 0.000 2.397 332 L HA 0.212 4.721 4.340 0.281 0.000 0.271 332 L C 0.412 177.391 176.870 0.181 0.000 1.148 332 L CA 0.006 55.008 54.840 0.270 0.000 0.825 332 L CB 0.673 42.830 42.059 0.164 0.000 1.117 332 L HN 0.647 nan 8.230 nan 0.000 0.456 333 N N 0.824 119.609 118.700 0.142 0.000 2.317 333 N HA -0.042 4.866 4.740 0.281 0.000 0.245 333 N C 0.340 175.893 175.510 0.071 0.000 1.294 333 N CA -0.610 52.497 53.050 0.096 0.000 0.924 333 N CB 0.605 39.136 38.487 0.075 0.000 1.186 333 N HN 0.567 nan 8.380 nan 0.000 0.495 334 D N 0.247 120.681 120.400 0.057 0.000 2.309 334 D HA -0.136 4.673 4.640 0.281 0.000 0.212 334 D C 0.760 177.083 176.300 0.037 0.000 0.968 334 D CA 0.995 55.023 54.000 0.046 0.000 0.882 334 D CB -0.291 40.532 40.800 0.039 0.000 0.918 334 D HN 0.571 nan 8.370 nan 0.000 0.503 335 D N -0.607 119.813 120.400 0.033 0.000 2.363 335 D HA 0.019 4.828 4.640 0.281 0.000 0.220 335 D C 1.597 177.909 176.300 0.019 0.000 0.994 335 D CA 0.807 54.820 54.000 0.022 0.000 0.890 335 D CB -0.580 40.229 40.800 0.015 0.000 0.906 335 D HN 0.122 nan 8.370 nan 0.000 0.530 336 G N 0.287 109.104 108.800 0.028 0.000 2.187 336 G HA2 -0.350 3.779 3.960 0.281 0.000 0.261 336 G HA3 -0.350 3.779 3.960 0.281 0.000 0.261 336 G C 1.087 175.989 174.900 0.004 0.000 1.000 336 G CA 0.817 45.934 45.100 0.029 0.000 0.718 336 G HN 0.403 nan 8.290 nan 0.000 0.519 337 K N -0.957 119.430 120.400 -0.022 0.000 2.493 337 K HA 0.143 4.631 4.320 0.281 0.000 0.201 337 K C 1.372 177.892 176.600 -0.132 0.000 1.355 337 K CA 1.390 57.639 56.287 -0.064 0.000 0.953 337 K CB 0.427 32.904 32.500 -0.039 0.000 1.316 337 K HN 0.636 nan 8.250 nan 0.000 0.522 338 T N -1.822 112.681 114.554 -0.085 0.000 2.949 338 T HA 0.466 4.985 4.350 0.281 0.000 0.287 338 T C -0.339 174.357 174.700 -0.006 0.000 1.034 338 T CA -0.768 61.277 62.100 -0.092 0.000 1.018 338 T CB 1.581 70.439 68.868 -0.017 0.000 1.135 338 T HN -0.054 nan 8.240 nan 0.000 0.532 339 W N 1.255 122.569 121.300 0.023 0.000 2.381 339 W HA 0.364 5.190 4.660 0.277 0.000 0.329 339 W C 1.614 178.141 176.519 0.013 0.000 1.157 339 W CA -1.205 56.164 57.345 0.039 0.000 1.240 339 W CB 0.942 30.434 29.460 0.053 0.000 1.199 339 W HN 0.910 nan 8.180 nan 0.000 0.579 340 Q N 0.807 120.784 119.800 0.295 0.000 2.135 340 Q HA -0.172 4.337 4.340 0.281 0.000 0.204 340 Q C 0.313 176.348 176.000 0.058 0.000 0.981 340 Q CA 1.183 57.073 55.803 0.146 0.000 0.856 340 Q CB 0.197 29.015 28.738 0.134 0.000 0.902 340 Q HN 0.302 nan 8.270 nan 0.000 0.425 341 Q N -0.195 119.607 119.800 0.002 0.000 2.345 341 Q HA 0.230 4.738 4.340 0.281 0.000 0.268 341 Q C -2.090 173.740 176.000 -0.283 0.000 1.054 341 Q CA -2.020 53.637 55.803 -0.243 0.000 0.835 341 Q CB 1.439 29.835 28.738 -0.570 0.000 1.339 341 Q HN 0.008 nan 8.270 nan 0.000 0.447 342 P HA 0.062 nan 4.420 nan 0.000 0.256 342 P C 0.840 177.953 177.300 -0.313 0.000 1.384 342 P CA 0.198 63.204 63.100 -0.155 0.000 0.879 342 P CB 0.119 31.875 31.700 0.093 0.000 1.403 343 G N 1.271 109.566 108.800 -0.840 0.000 2.446 343 G HA2 -0.261 3.868 3.960 0.281 0.000 0.217 343 G HA3 -0.261 3.868 3.960 0.281 0.000 0.217 343 G C 1.609 176.334 174.900 -0.292 0.000 1.168 343 G CA 0.801 45.336 45.100 -0.941 0.000 0.771 343 G HN 0.259 nan 8.290 nan 0.000 0.551 344 S N 1.020 116.621 115.700 -0.165 0.000 2.402 344 S HA 0.059 4.698 4.470 0.281 0.000 0.229 344 S C 2.696 177.196 174.600 -0.166 0.000 1.021 344 S CA 1.075 59.289 58.200 0.024 0.000 0.974 344 S CB -0.246 63.046 63.200 0.154 0.000 0.800 344 S HN 0.607 nan 8.310 nan 0.000 0.484 345 A N 1.516 124.305 122.820 -0.053 0.000 1.897 345 A HA 0.041 4.530 4.320 0.281 0.000 0.215 345 A C 2.036 179.610 177.584 -0.016 0.000 1.181 345 A CA 0.912 52.929 52.037 -0.033 0.000 0.620 345 A CB -0.595 18.421 19.000 0.026 0.000 0.821 345 A HN 0.466 nan 8.150 nan 0.000 0.443 346 I N -0.366 120.220 120.570 0.028 0.000 2.179 346 I HA -0.263 4.075 4.170 0.281 0.000 0.242 346 I C 2.417 178.598 176.117 0.107 0.000 1.088 346 I CA 1.169 62.529 61.300 0.101 0.000 1.357 346 I CB -0.389 37.667 38.000 0.095 0.000 1.051 346 I HN 0.279 nan 8.210 nan 0.000 0.409 347 L N 0.503 121.765 121.223 0.065 0.000 2.012 347 L HA -0.277 4.232 4.340 0.281 0.000 0.210 347 L C 2.447 179.400 176.870 0.137 0.000 1.073 347 L CA 1.900 56.839 54.840 0.164 0.000 0.748 347 L CB -0.868 41.335 42.059 0.240 0.000 0.891 347 L HN 0.426 nan 8.230 nan 0.000 0.431 348 N N 0.018 118.571 118.700 -0.245 0.000 2.043 348 N HA -0.194 4.715 4.740 0.281 0.000 0.193 348 N C 1.828 177.350 175.510 0.020 0.000 1.037 348 N CA 1.770 54.659 53.050 -0.268 0.000 0.851 348 N CB 0.097 38.237 38.487 -0.578 0.000 1.027 348 N HN 0.073 nan 8.380 nan 0.000 0.422 349 V N 0.032 119.972 119.914 0.043 0.000 2.295 349 V HA -0.197 4.092 4.120 0.281 0.000 0.246 349 V C 1.977 178.153 176.094 0.137 0.000 1.049 349 V CA 1.930 64.279 62.300 0.082 0.000 1.024 349 V CB -0.953 30.921 31.823 0.085 0.000 0.648 349 V HN 0.535 nan 8.190 nan 0.000 0.447 350 W N 0.484 121.793 121.300 0.015 0.000 2.333 350 W HA -0.231 4.596 4.660 0.279 0.000 0.316 350 W C 2.195 178.705 176.519 -0.014 0.000 1.215 350 W CA 1.889 59.245 57.345 0.019 0.000 1.278 350 W CB -0.504 28.976 29.460 0.033 0.000 1.154 350 W HN 0.194 nan 8.180 nan 0.000 0.486 351 L N 0.873 122.158 121.223 0.103 0.000 2.042 351 L HA -0.194 4.315 4.340 0.281 0.000 0.210 351 L C 2.356 179.101 176.870 -0.209 0.000 1.076 351 L CA 2.795 57.517 54.840 -0.197 0.000 0.749 351 L CB -1.464 40.672 42.059 0.128 0.000 0.893 351 L HN 0.006 nan 8.230 nan 0.000 0.432 352 T N -1.616 112.904 114.554 -0.056 0.000 2.759 352 T HA -0.189 4.330 4.350 0.281 0.000 0.269 352 T C 2.107 176.742 174.700 -0.108 0.000 1.042 352 T CA 1.588 63.664 62.100 -0.041 0.000 1.140 352 T CB -0.283 68.593 68.868 0.013 0.000 0.864 352 T HN 0.441 nan 8.240 nan 0.000 0.455 353 S N 0.171 115.776 115.700 -0.158 0.000 2.371 353 S HA -0.040 4.599 4.470 0.281 0.000 0.224 353 S C 2.129 176.564 174.600 -0.274 0.000 1.029 353 S CA 0.704 58.798 58.200 -0.176 0.000 0.978 353 S CB -0.273 62.843 63.200 -0.140 0.000 0.833 353 S HN 0.213 nan 8.310 nan 0.000 0.466 354 M N 1.220 120.525 119.600 -0.492 0.000 2.080 354 M HA -0.040 4.609 4.480 0.281 0.000 0.260 354 M C 2.147 178.245 176.300 -0.336 0.000 1.068 354 M CA 1.418 56.395 55.300 -0.538 0.000 1.109 354 M CB -1.655 30.378 32.600 -0.945 0.000 1.342 354 M HN 0.350 nan 8.290 nan 0.000 0.405 355 L N -0.320 120.744 121.223 -0.266 0.000 2.046 355 L HA -0.214 4.295 4.340 0.281 0.000 0.208 355 L C 2.560 179.361 176.870 -0.114 0.000 1.077 355 L CA 1.281 56.030 54.840 -0.152 0.000 0.747 355 L CB -0.804 41.217 42.059 -0.063 0.000 0.896 355 L HN 0.332 nan 8.230 nan 0.000 0.432 356 K N 0.527 120.864 120.400 -0.105 0.000 2.147 356 K HA -0.150 4.339 4.320 0.281 0.000 0.205 356 K C 2.216 178.762 176.600 -0.089 0.000 1.049 356 K CA 1.183 57.425 56.287 -0.073 0.000 0.936 356 K CB 0.106 32.571 32.500 -0.059 0.000 0.722 356 K HN 0.230 nan 8.250 nan 0.000 0.446 357 R N -0.268 120.158 120.500 -0.124 0.000 2.161 357 R HA -0.009 4.500 4.340 0.281 0.000 0.213 357 R C 1.976 178.181 176.300 -0.158 0.000 1.055 357 R CA 1.466 57.498 56.100 -0.114 0.000 0.996 357 R CB 0.164 30.403 30.300 -0.101 0.000 0.901 357 R HN 0.412 nan 8.270 nan 0.000 0.456 358 T N -2.405 112.012 114.554 -0.228 0.000 3.507 358 T HA 0.074 4.592 4.350 0.281 0.000 0.197 358 T C 1.852 176.416 174.700 -0.226 0.000 0.847 358 T CA 0.194 62.101 62.100 -0.322 0.000 1.531 358 T CB -0.724 67.808 68.868 -0.559 0.000 1.834 358 T HN -0.160 nan 8.240 nan 0.000 0.433 359 V N 2.147 121.935 119.914 -0.210 0.000 2.278 359 V HA -0.184 4.105 4.120 0.281 0.000 0.251 359 V C 2.980 179.014 176.094 -0.101 0.000 1.062 359 V CA 2.009 64.210 62.300 -0.165 0.000 1.038 359 V CB -1.239 30.505 31.823 -0.132 0.000 0.646 359 V HN 0.480 nan 8.190 nan 0.000 0.447 360 V N 0.301 120.190 119.914 -0.042 0.000 2.392 360 V HA -0.256 4.033 4.120 0.281 0.000 0.249 360 V C 2.643 178.718 176.094 -0.031 0.000 1.059 360 V CA 2.028 64.331 62.300 0.005 0.000 1.051 360 V CB -1.112 30.718 31.823 0.012 0.000 0.658 360 V HN 0.592 nan 8.190 nan 0.000 0.455 361 A N -0.594 122.189 122.820 -0.062 0.000 2.119 361 A HA 0.164 4.653 4.320 0.281 0.000 0.217 361 A C 2.158 179.706 177.584 -0.060 0.000 1.153 361 A CA 1.498 53.500 52.037 -0.059 0.000 0.692 361 A CB -0.338 18.623 19.000 -0.066 0.000 0.799 361 A HN 0.570 nan 8.150 nan 0.000 0.458 362 A N -0.978 121.795 122.820 -0.078 0.000 2.267 362 A HA 0.485 4.974 4.320 0.281 0.000 0.213 362 A C 0.499 178.038 177.584 -0.074 0.000 1.192 362 A CA 0.184 52.173 52.037 -0.080 0.000 0.851 362 A CB 0.129 19.067 19.000 -0.104 0.000 0.881 362 A HN 0.214 nan 8.150 nan 0.000 0.494 363 V N 2.968 122.846 119.914 -0.059 0.000 2.427 363 V HA 0.305 4.594 4.120 0.281 0.000 0.286 363 V C -2.336 173.751 176.094 -0.012 0.000 1.034 363 V CA -1.936 60.342 62.300 -0.037 0.000 0.893 363 V CB 1.410 33.242 31.823 0.017 0.000 0.982 363 V HN 0.282 nan 8.190 nan 0.000 0.452 364 P HA 0.204 nan 4.420 nan 0.000 0.271 364 P C -0.374 176.942 177.300 0.027 0.000 1.216 364 P CA -0.295 62.815 63.100 0.016 0.000 0.771 364 P CB 0.634 32.354 31.700 0.034 0.000 0.864 365 M N 4.628 124.200 119.600 -0.046 0.000 2.252 365 M HA 0.098 4.747 4.480 0.281 0.000 0.333 365 M C -0.937 175.217 176.300 -0.243 0.000 1.111 365 M CA -0.925 54.289 55.300 -0.142 0.000 1.140 365 M CB -0.077 32.454 32.600 -0.116 0.000 1.538 365 M HN 0.314 nan 8.290 nan 0.000 0.448 366 P HA 0.084 nan 4.420 nan 0.000 0.262 366 P C 0.529 177.426 177.300 -0.671 0.000 1.304 366 P CA 0.563 63.369 63.100 -0.490 0.000 0.859 366 P CB 0.023 31.437 31.700 -0.477 0.000 1.310 367 F N 2.349 121.943 119.950 -0.594 0.000 2.408 367 F HA -0.146 4.549 4.527 0.279 0.000 0.300 367 F C 2.059 177.475 175.800 -0.641 0.000 1.090 367 F CA 1.272 58.616 58.000 -1.093 0.000 1.427 367 F CB -1.035 37.348 39.000 -1.029 0.000 1.070 367 F HN 0.025 nan 8.300 nan 0.000 0.549 368 D N 0.559 120.864 120.400 -0.158 0.000 2.182 368 D HA -0.202 4.607 4.640 0.281 0.000 0.201 368 D C 1.640 177.952 176.300 0.019 0.000 0.986 368 D CA 1.036 55.043 54.000 0.012 0.000 0.847 368 D CB -0.624 40.171 40.800 -0.009 0.000 0.942 368 D HN 0.166 nan 8.370 nan 0.000 0.467 369 K N 0.031 120.379 120.400 -0.087 0.000 2.218 369 K HA -0.145 4.344 4.320 0.281 0.000 0.205 369 K C 1.810 178.478 176.600 0.114 0.000 1.046 369 K CA 0.768 57.060 56.287 0.008 0.000 0.933 369 K CB -0.407 32.094 32.500 0.001 0.000 0.728 369 K HN 0.384 nan 8.250 nan 0.000 0.454 370 W N -0.058 121.119 121.300 -0.206 0.000 2.525 370 W HA -0.096 4.739 4.660 0.292 0.000 0.259 370 W C 0.925 177.121 176.519 -0.539 0.000 1.253 370 W CA 0.456 57.547 57.345 -0.424 0.000 1.262 370 W CB -0.723 28.257 29.460 -0.800 0.000 1.122 370 W HN 0.125 nan 8.180 nan 0.000 0.607 371 Y N -0.488 119.961 120.300 0.249 0.000 2.682 371 Y HA 0.090 4.809 4.550 0.282 0.000 0.251 371 Y C 2.072 178.024 175.900 0.087 0.000 1.172 371 Y CA 0.301 58.496 58.100 0.158 0.000 1.186 371 Y CB -0.537 37.994 38.460 0.118 0.000 1.216 371 Y HN -0.115 nan 8.280 nan 0.000 0.540 372 S N -0.614 115.182 115.700 0.160 0.000 2.486 372 S HA 0.332 4.971 4.470 0.281 0.000 0.220 372 S C 1.210 175.859 174.600 0.082 0.000 1.011 372 S CA 0.052 58.311 58.200 0.098 0.000 0.921 372 S CB -0.148 63.093 63.200 0.069 0.000 0.785 372 S HN 0.185 nan 8.310 nan 0.000 0.517 373 A N 2.274 125.148 122.820 0.091 0.000 2.477 373 A HA 0.507 4.995 4.320 0.281 0.000 0.246 373 A C 1.318 178.961 177.584 0.098 0.000 1.078 373 A CA 0.149 52.237 52.037 0.085 0.000 0.770 373 A CB 0.196 19.239 19.000 0.071 0.000 1.011 373 A HN 0.638 nan 8.150 nan 0.000 0.494 374 S N 1.856 117.631 115.700 0.125 0.000 2.528 374 S HA 0.363 5.002 4.470 0.281 0.000 0.219 374 S C 1.393 176.087 174.600 0.156 0.000 0.985 374 S CA 0.879 59.190 58.200 0.186 0.000 0.914 374 S CB -0.034 63.337 63.200 0.285 0.000 0.776 374 S HN 2.530 nan 8.310 nan 0.000 0.526 375 G N 0.165 109.009 108.800 0.073 0.000 2.175 375 G HA2 -0.293 3.836 3.960 0.281 0.000 0.244 375 G HA3 -0.293 3.836 3.960 0.281 0.000 0.244 375 G C 0.383 175.193 174.900 -0.150 0.000 0.982 375 G CA 0.377 45.439 45.100 -0.064 0.000 0.641 375 G HN 0.580 nan 8.290 nan 0.000 0.527 376 Y N 0.890 121.235 120.300 0.075 0.000 2.497 376 Y HA 0.396 5.119 4.550 0.288 0.000 0.265 376 Y C 1.432 177.363 175.900 0.053 0.000 1.111 376 Y CA 0.264 58.414 58.100 0.084 0.000 1.288 376 Y CB 0.317 38.849 38.460 0.119 0.000 1.082 376 Y HN 0.265 nan 8.280 nan 0.000 0.536 377 E N 0.880 121.178 120.200 0.164 0.000 2.568 377 E HA 0.107 4.625 4.350 0.281 0.000 0.262 377 E C 0.368 177.003 176.600 0.058 0.000 0.961 377 E CA 0.804 57.264 56.400 0.100 0.000 0.945 377 E CB 0.393 30.137 29.700 0.073 0.000 0.924 377 E HN 0.067 nan 8.360 nan 0.000 0.467 378 T N 0.505 115.084 114.554 0.042 0.000 2.677 378 T HA 0.569 5.088 4.350 0.281 0.000 0.305 378 T C -1.095 173.609 174.700 0.007 0.000 1.569 378 T CA -0.127 61.978 62.100 0.007 0.000 0.984 378 T CB 0.843 69.696 68.868 -0.024 0.000 1.629 378 T HN 0.545 nan 8.240 nan 0.000 0.494 379 T N -0.751 113.800 114.554 -0.004 0.000 2.883 379 T HA 0.434 4.953 4.350 0.281 0.000 0.284 379 T C 1.130 175.825 174.700 -0.008 0.000 1.041 379 T CA -0.383 61.718 62.100 0.002 0.000 1.007 379 T CB 1.384 70.260 68.868 0.014 0.000 1.220 379 T HN 0.672 nan 8.240 nan 0.000 0.552 380 Q N -0.035 119.764 119.800 -0.000 0.000 2.112 380 Q HA -0.231 4.278 4.340 0.281 0.000 0.206 380 Q C 1.055 177.064 176.000 0.015 0.000 0.987 380 Q CA 2.207 58.011 55.803 0.001 0.000 0.858 380 Q CB -0.399 28.342 28.738 0.005 0.000 0.905 380 Q HN 0.682 nan 8.270 nan 0.000 0.420 381 D N -0.380 120.033 120.400 0.022 0.000 2.348 381 D HA 0.089 4.898 4.640 0.281 0.000 0.216 381 D C 0.784 177.078 176.300 -0.010 0.000 0.970 381 D CA 1.111 55.132 54.000 0.035 0.000 0.889 381 D CB 0.122 40.948 40.800 0.043 0.000 0.912 381 D HN 0.487 nan 8.370 nan 0.000 0.524 382 G N 0.816 109.592 108.800 -0.041 0.000 2.712 382 G HA2 -0.181 3.948 3.960 0.281 0.000 0.683 382 G HA3 -0.181 3.948 3.960 0.281 0.000 0.683 382 G C -2.717 172.117 174.900 -0.110 0.000 1.320 382 G CA -1.138 43.895 45.100 -0.111 0.000 0.847 382 G HN -0.071 nan 8.290 nan 0.000 0.553 383 P HA 0.180 nan 4.420 nan 0.000 0.265 383 P C 1.328 178.692 177.300 0.108 0.000 1.193 383 P CA 0.828 63.864 63.100 -0.106 0.000 0.765 383 P CB 0.565 32.075 31.700 -0.316 0.000 0.823 384 T N -0.238 114.405 114.554 0.148 0.000 3.067 384 T HA 0.216 4.735 4.350 0.281 0.000 0.261 384 T C 0.933 175.813 174.700 0.301 0.000 1.110 384 T CA 0.759 62.983 62.100 0.208 0.000 1.113 384 T CB -0.298 68.658 68.868 0.147 0.000 0.917 384 T HN 0.480 nan 8.240 nan 0.000 0.499 385 G N 0.999 109.995 108.800 0.328 0.000 3.058 385 G HA2 0.529 4.658 3.960 0.281 0.000 0.282 385 G HA3 0.529 4.658 3.960 0.281 0.000 0.282 385 G C -0.535 174.634 174.900 0.447 0.000 1.248 385 G CA -0.243 45.020 45.100 0.271 0.000 0.822 385 G HN 0.476 nan 8.290 nan 0.000 0.579 386 S N -1.022 114.866 115.700 0.313 0.000 2.608 386 S HA 0.562 5.201 4.470 0.281 0.000 0.261 386 S C -0.293 174.478 174.600 0.286 0.000 1.314 386 S CA -0.198 58.243 58.200 0.401 0.000 0.992 386 S CB 0.956 64.357 63.200 0.335 0.000 0.935 386 S HN 0.420 nan 8.310 nan 0.000 0.564 387 L N 2.274 123.663 121.223 0.276 0.000 2.334 387 L HA 0.662 5.171 4.340 0.281 0.000 0.275 387 L C 0.179 177.005 176.870 -0.074 0.000 1.036 387 L CA -0.044 54.849 54.840 0.089 0.000 0.807 387 L CB 1.369 43.508 42.059 0.133 0.000 1.231 387 L HN 0.916 nan 8.230 nan 0.000 0.438 388 N N 1.298 119.907 118.700 -0.151 0.000 2.853 388 N HA 0.464 5.372 4.740 0.281 0.000 0.258 388 N C -1.211 174.173 175.510 -0.210 0.000 1.444 388 N CA -0.554 52.352 53.050 -0.240 0.000 0.837 388 N CB 1.577 39.928 38.487 -0.227 0.000 1.489 388 N HN 0.366 nan 8.380 nan 0.000 0.529 389 I N 1.361 121.807 120.570 -0.206 0.000 2.471 389 I HA 0.109 4.447 4.170 0.281 0.000 0.286 389 I C 1.138 177.205 176.117 -0.084 0.000 1.079 389 I CA -0.169 61.060 61.300 -0.118 0.000 1.398 389 I CB 0.815 38.744 38.000 -0.118 0.000 1.403 389 I HN 0.489 nan 8.210 nan 0.000 0.530 390 S N 5.104 120.794 115.700 -0.016 0.000 2.600 390 S HA 0.084 4.723 4.470 0.281 0.000 0.265 390 S C 1.090 175.718 174.600 0.047 0.000 1.325 390 S CA -0.634 57.570 58.200 0.008 0.000 1.002 390 S CB 1.550 64.781 63.200 0.051 0.000 0.921 390 S HN 0.527 nan 8.310 nan 0.000 0.554 391 V N 2.926 122.875 119.914 0.059 0.000 2.343 391 V HA 0.011 4.300 4.120 0.281 0.000 0.247 391 V C 2.313 178.552 176.094 0.243 0.000 1.051 391 V CA 2.677 65.054 62.300 0.129 0.000 1.036 391 V CB -1.471 30.444 31.823 0.154 0.000 0.654 391 V HN 1.084 nan 8.190 nan 0.000 0.451 392 G N -0.934 108.033 108.800 0.278 0.000 2.418 392 G HA2 -0.200 3.929 3.960 0.281 0.000 0.217 392 G HA3 -0.200 3.929 3.960 0.281 0.000 0.217 392 G C 1.762 176.778 174.900 0.194 0.000 1.158 392 G CA 0.960 46.228 45.100 0.281 0.000 0.771 392 G HN 0.740 nan 8.290 nan 0.000 0.545 393 A N 0.706 123.645 122.820 0.198 0.000 1.933 393 A HA 0.022 4.510 4.320 0.281 0.000 0.218 393 A C 2.296 180.101 177.584 0.368 0.000 1.175 393 A CA 1.882 54.098 52.037 0.299 0.000 0.628 393 A CB -0.292 18.897 19.000 0.316 0.000 0.814 393 A HN 0.386 nan 8.150 nan 0.000 0.444 394 K N -0.521 120.014 120.400 0.225 0.000 2.103 394 K HA 0.040 4.529 4.320 0.281 0.000 0.204 394 K C 1.710 178.448 176.600 0.230 0.000 1.052 394 K CA 1.281 57.681 56.287 0.188 0.000 0.945 394 K CB -0.263 32.291 32.500 0.091 0.000 0.722 394 K HN 0.536 nan 8.250 nan 0.000 0.443 395 I N 0.797 121.478 120.570 0.185 0.000 2.286 395 I HA -0.236 4.103 4.170 0.281 0.000 0.245 395 I C 2.249 178.451 176.117 0.142 0.000 1.104 395 I CA 0.534 61.909 61.300 0.124 0.000 1.397 395 I CB -0.157 37.867 38.000 0.041 0.000 1.072 395 I HN 0.098 nan 8.210 nan 0.000 0.417 396 L N 0.347 121.681 121.223 0.185 0.000 2.083 396 L HA -0.269 4.240 4.340 0.281 0.000 0.209 396 L C 2.484 179.574 176.870 0.368 0.000 1.083 396 L CA 1.899 56.862 54.840 0.205 0.000 0.752 396 L CB -0.998 41.165 42.059 0.173 0.000 0.899 396 L HN 0.219 nan 8.230 nan 0.000 0.433 397 Y N 0.592 121.090 120.300 0.330 0.000 2.165 397 Y HA -0.252 4.469 4.550 0.285 0.000 0.286 397 Y C 2.424 178.409 175.900 0.142 0.000 1.155 397 Y CA 2.129 60.358 58.100 0.215 0.000 1.164 397 Y CB -0.092 38.379 38.460 0.017 0.000 0.978 397 Y HN 0.316 nan 8.280 nan 0.000 0.513 398 E N 0.191 120.472 120.200 0.134 0.000 2.077 398 E HA -0.221 4.298 4.350 0.281 0.000 0.193 398 E C 2.438 179.043 176.600 0.008 0.000 0.989 398 E CA 1.148 57.568 56.400 0.033 0.000 0.800 398 E CB -0.807 28.947 29.700 0.090 0.000 0.746 398 E HN 0.577 nan 8.360 nan 0.000 0.452 399 A N 1.431 124.303 122.820 0.087 0.000 1.902 399 A HA -0.155 4.334 4.320 0.281 0.000 0.217 399 A C 2.522 180.226 177.584 0.200 0.000 1.181 399 A CA 2.050 54.183 52.037 0.160 0.000 0.623 399 A CB -0.810 18.303 19.000 0.189 0.000 0.818 399 A HN 0.225 nan 8.150 nan 0.000 0.443 400 V N -3.078 116.947 119.914 0.184 0.000 3.141 400 V HA -0.106 4.183 4.120 0.281 0.000 0.265 400 V C 1.720 177.786 176.094 -0.046 0.000 1.126 400 V CA 1.721 64.097 62.300 0.126 0.000 1.141 400 V CB -0.690 31.279 31.823 0.244 0.000 0.743 400 V HN 0.455 nan 8.190 nan 0.000 0.492 401 Q N 1.058 120.765 119.800 -0.155 0.000 2.435 401 Q HA 0.208 4.717 4.340 0.281 0.000 0.207 401 Q C 1.759 177.715 176.000 -0.075 0.000 0.956 401 Q CA 0.939 56.633 55.803 -0.182 0.000 0.917 401 Q CB -0.088 28.487 28.738 -0.270 0.000 0.997 401 Q HN 0.903 nan 8.270 nan 0.000 0.497 402 G N 1.900 110.682 108.800 -0.030 0.000 2.611 402 G HA2 -0.402 3.727 3.960 0.281 0.000 0.301 402 G HA3 -0.402 3.727 3.960 0.281 0.000 0.301 402 G C 0.336 175.232 174.900 -0.007 0.000 1.233 402 G CA 0.617 45.712 45.100 -0.009 0.000 0.993 402 G HN 0.386 nan 8.290 nan 0.000 0.553 403 D N 0.966 121.362 120.400 -0.007 0.000 2.371 403 D HA 0.137 4.946 4.640 0.281 0.000 0.221 403 D C 2.245 178.542 176.300 -0.004 0.000 0.986 403 D CA 1.094 55.093 54.000 -0.002 0.000 0.899 403 D CB 0.037 40.836 40.800 -0.001 0.000 0.902 403 D HN 0.535 nan 8.370 nan 0.000 0.530 404 K N 0.049 120.440 120.400 -0.015 0.000 2.439 404 K HA 0.034 4.523 4.320 0.281 0.000 0.197 404 K C 0.734 177.330 176.600 -0.007 0.000 1.041 404 K CA 0.140 56.419 56.287 -0.013 0.000 0.970 404 K CB 0.234 32.719 32.500 -0.024 0.000 0.773 404 K HN -0.043 nan 8.250 nan 0.000 0.479 405 S N 1.821 117.515 115.700 -0.010 0.000 2.513 405 S HA 0.176 4.814 4.470 0.281 0.000 0.276 405 S C -1.661 172.953 174.600 0.023 0.000 1.254 405 S CA -1.630 56.575 58.200 0.007 0.000 1.053 405 S CB 0.933 64.133 63.200 0.001 0.000 0.958 405 S HN 0.010 nan 8.310 nan 0.000 0.491 406 P HA 0.185 nan 4.420 nan 0.000 0.249 406 P C -0.287 177.036 177.300 0.039 0.000 1.229 406 P CA 0.009 63.132 63.100 0.037 0.000 0.788 406 P CB 0.001 31.728 31.700 0.045 0.000 1.072 407 I N 2.843 123.439 120.570 0.042 0.000 2.301 407 I HA 0.280 4.619 4.170 0.281 0.000 0.292 407 I C -2.285 173.850 176.117 0.030 0.000 1.046 407 I CA -3.609 57.715 61.300 0.040 0.000 1.282 407 I CB 0.243 38.273 38.000 0.049 0.000 1.409 407 I HN -0.197 nan 8.210 nan 0.000 0.484 408 P HA 0.037 nan 4.420 nan 0.000 0.264 408 P C -0.392 176.918 177.300 0.016 0.000 1.193 408 P CA -0.146 62.965 63.100 0.019 0.000 0.763 408 P CB 0.363 32.072 31.700 0.016 0.000 0.810 409 Q N 2.624 122.434 119.800 0.017 0.000 2.681 409 Q HA 0.217 4.726 4.340 0.281 0.000 0.222 409 Q C 1.366 177.370 176.000 0.007 0.000 1.258 409 Q CA -0.252 55.560 55.803 0.015 0.000 1.014 409 Q CB 0.449 29.205 28.738 0.030 0.000 1.384 409 Q HN 0.489 nan 8.270 nan 0.000 0.570 410 A N 2.025 124.844 122.820 -0.002 0.000 1.903 410 A HA -0.121 4.368 4.320 0.281 0.000 0.219 410 A C 1.041 178.619 177.584 -0.009 0.000 1.191 410 A CA 1.387 53.420 52.037 -0.006 0.000 0.638 410 A CB 0.230 19.221 19.000 -0.014 0.000 0.823 410 A HN 0.415 nan 8.150 nan 0.000 0.451 411 V N 0.250 120.154 119.914 -0.017 0.000 2.656 411 V HA 0.428 4.717 4.120 0.281 0.000 0.307 411 V C -1.466 174.621 176.094 -0.011 0.000 1.051 411 V CA -0.918 61.371 62.300 -0.018 0.000 0.893 411 V CB 1.762 33.564 31.823 -0.036 0.000 0.999 411 V HN 0.415 nan 8.190 nan 0.000 0.426 412 D N 4.936 125.341 120.400 0.009 0.000 2.342 412 D HA 0.132 4.941 4.640 0.281 0.000 0.260 412 D C 1.179 177.480 176.300 0.002 0.000 1.278 412 D CA 0.238 54.263 54.000 0.042 0.000 0.910 412 D CB 0.895 41.738 40.800 0.071 0.000 1.079 412 D HN 0.542 nan 8.370 nan 0.000 0.496 413 L N 3.047 124.233 121.223 -0.061 0.000 2.265 413 L HA -0.138 4.371 4.340 0.281 0.000 0.215 413 L C 1.390 178.053 176.870 -0.346 0.000 1.117 413 L CA 0.662 55.360 54.840 -0.238 0.000 0.782 413 L CB -0.316 41.522 42.059 -0.368 0.000 0.914 413 L HN 0.422 nan 8.230 nan 0.000 0.441 414 F N -0.184 119.756 119.950 -0.015 0.000 2.765 414 F HA 0.301 4.997 4.527 0.282 0.000 0.302 414 F C 1.612 177.406 175.800 -0.011 0.000 1.111 414 F CA 0.172 58.165 58.000 -0.012 0.000 1.359 414 F CB -0.347 38.652 39.000 -0.002 0.000 1.097 414 F HN 0.022 nan 8.300 nan 0.000 0.577 415 A N 0.593 123.473 122.820 0.101 0.000 2.511 415 A HA 0.009 4.498 4.320 0.281 0.000 0.297 415 A C 1.813 179.439 177.584 0.070 0.000 1.476 415 A CA 1.052 53.124 52.037 0.058 0.000 0.757 415 A CB -1.871 17.142 19.000 0.022 0.000 1.072 415 A HN 1.390 nan 8.150 nan 0.000 0.413 416 G N -1.716 107.135 108.800 0.085 0.000 2.253 416 G HA2 -0.306 3.823 3.960 0.281 0.000 0.251 416 G HA3 -0.306 3.823 3.960 0.281 0.000 0.251 416 G C 0.266 175.200 174.900 0.056 0.000 0.998 416 G CA 0.962 46.097 45.100 0.058 0.000 0.621 416 G HN 1.139 nan 8.290 nan 0.000 0.524 417 K N 1.604 122.055 120.400 0.085 0.000 2.270 417 K HA 0.434 4.923 4.320 0.281 0.000 0.276 417 K C -2.353 174.262 176.600 0.026 0.000 1.023 417 K CA -1.592 54.735 56.287 0.066 0.000 0.955 417 K CB 0.726 33.284 32.500 0.097 0.000 0.975 417 K HN 0.057 nan 8.250 nan 0.000 0.471 418 P HA -0.037 nan 4.420 nan 0.000 0.265 418 P C 0.182 177.384 177.300 -0.164 0.000 1.193 418 P CA 0.145 63.198 63.100 -0.078 0.000 0.765 418 P CB 0.572 32.245 31.700 -0.046 0.000 0.823 419 Q N 1.700 121.287 119.800 -0.355 0.000 2.096 419 Q HA -0.279 4.230 4.340 0.281 0.000 0.204 419 Q C 2.016 177.873 176.000 -0.239 0.000 0.982 419 Q CA 1.633 57.050 55.803 -0.644 0.000 0.850 419 Q CB -0.154 28.123 28.738 -0.769 0.000 0.901 419 Q HN 0.605 nan 8.270 nan 0.000 0.422 420 Q N 1.075 120.801 119.800 -0.124 0.000 2.077 420 Q HA -0.267 4.242 4.340 0.281 0.000 0.206 420 Q C 1.993 178.007 176.000 0.023 0.000 0.989 420 Q CA 1.804 57.593 55.803 -0.023 0.000 0.853 420 Q CB -0.086 28.640 28.738 -0.021 0.000 0.907 420 Q HN 0.387 nan 8.270 nan 0.000 0.418 421 E N -0.582 119.623 120.200 0.009 0.000 2.070 421 E HA -0.206 4.313 4.350 0.281 0.000 0.197 421 E C 1.950 178.596 176.600 0.077 0.000 1.004 421 E CA 1.754 58.177 56.400 0.039 0.000 0.805 421 E CB -0.001 29.716 29.700 0.029 0.000 0.744 421 E HN 0.339 nan 8.360 nan 0.000 0.451 422 V N 0.609 120.583 119.914 0.100 0.000 2.358 422 V HA -0.216 4.073 4.120 0.281 0.000 0.246 422 V C 2.477 178.673 176.094 0.170 0.000 1.047 422 V CA 1.361 63.755 62.300 0.158 0.000 1.035 422 V CB -0.152 31.862 31.823 0.318 0.000 0.658 422 V HN 0.214 nan 8.190 nan 0.000 0.452 423 V N -0.225 119.816 119.914 0.210 0.000 2.343 423 V HA -0.245 4.044 4.120 0.281 0.000 0.247 423 V C 2.273 178.569 176.094 0.335 0.000 1.051 423 V CA 1.856 64.365 62.300 0.348 0.000 1.036 423 V CB -0.506 31.528 31.823 0.352 0.000 0.654 423 V HN 0.445 nan 8.190 nan 0.000 0.451 424 L N -0.144 121.196 121.223 0.195 0.000 2.141 424 L HA -0.101 4.408 4.340 0.281 0.000 0.209 424 L C 2.681 179.643 176.870 0.155 0.000 1.094 424 L CA 1.326 56.258 54.840 0.155 0.000 0.763 424 L CB -0.695 41.418 42.059 0.090 0.000 0.908 424 L HN 0.367 nan 8.230 nan 0.000 0.437 425 A N 0.043 122.943 122.820 0.133 0.000 1.898 425 A HA -0.108 4.381 4.320 0.281 0.000 0.216 425 A C 2.513 180.169 177.584 0.120 0.000 1.181 425 A CA 1.529 53.630 52.037 0.107 0.000 0.620 425 A CB -0.558 18.488 19.000 0.075 0.000 0.819 425 A HN 0.376 nan 8.150 nan 0.000 0.442 426 A N -0.383 122.510 122.820 0.123 0.000 1.930 426 A HA 0.023 4.512 4.320 0.281 0.000 0.217 426 A C 2.114 179.883 177.584 0.309 0.000 1.175 426 A CA 1.306 53.392 52.037 0.082 0.000 0.627 426 A CB -0.532 18.322 19.000 -0.243 0.000 0.815 426 A HN 0.459 nan 8.150 nan 0.000 0.443 427 L N -0.864 120.619 121.223 0.433 0.000 2.131 427 L HA -0.186 4.323 4.340 0.281 0.000 0.210 427 L C 2.590 179.635 176.870 0.291 0.000 1.092 427 L CA 1.677 56.752 54.840 0.392 0.000 0.759 427 L CB -0.316 41.895 42.059 0.254 0.000 0.903 427 L HN 0.608 nan 8.230 nan 0.000 0.435 428 E N 0.111 120.448 120.200 0.229 0.000 2.072 428 E HA -0.227 4.292 4.350 0.281 0.000 0.191 428 E C 1.608 178.342 176.600 0.224 0.000 0.985 428 E CA 1.287 57.815 56.400 0.214 0.000 0.801 428 E CB 0.177 29.966 29.700 0.149 0.000 0.750 428 E HN 0.412 nan 8.360 nan 0.000 0.452 429 D N -0.079 120.424 120.400 0.172 0.000 2.117 429 D HA -0.133 4.676 4.640 0.281 0.000 0.197 429 D C 1.939 178.327 176.300 0.148 0.000 0.987 429 D CA 1.633 55.709 54.000 0.125 0.000 0.829 429 D CB -0.436 40.411 40.800 0.078 0.000 0.961 429 D HN 0.216 nan 8.370 nan 0.000 0.460 430 T N 0.520 115.204 114.554 0.218 0.000 2.708 430 T HA -0.172 4.347 4.350 0.281 0.000 0.266 430 T C 1.660 176.517 174.700 0.261 0.000 1.037 430 T CA 0.912 63.153 62.100 0.235 0.000 1.146 430 T CB -0.421 68.637 68.868 0.318 0.000 0.865 430 T HN 0.389 nan 8.240 nan 0.000 0.435 431 W N 2.103 123.496 121.300 0.155 0.000 2.358 431 W HA -0.136 4.692 4.660 0.281 0.000 0.303 431 W C 2.064 178.662 176.519 0.131 0.000 1.208 431 W CA 1.139 58.590 57.345 0.177 0.000 1.274 431 W CB -0.135 29.411 29.460 0.143 0.000 1.138 431 W HN 0.209 nan 8.180 nan 0.000 0.515 432 E N 0.066 120.317 120.200 0.085 0.000 2.038 432 E HA -0.181 4.338 4.350 0.281 0.000 0.195 432 E C 2.070 178.575 176.600 -0.159 0.000 1.000 432 E CA 2.285 58.648 56.400 -0.062 0.000 0.803 432 E CB -0.743 28.987 29.700 0.051 0.000 0.750 432 E HN 0.183 nan 8.360 nan 0.000 0.448 433 T N 1.907 116.407 114.554 -0.090 0.000 2.643 433 T HA -0.114 4.405 4.350 0.281 0.000 0.264 433 T C 2.148 176.704 174.700 -0.241 0.000 1.045 433 T CA 1.215 63.237 62.100 -0.130 0.000 1.155 433 T CB -0.312 68.518 68.868 -0.062 0.000 0.863 433 T HN 0.094 nan 8.240 nan 0.000 0.420 434 L N 1.378 122.463 121.223 -0.231 0.000 2.027 434 L HA -0.086 4.422 4.340 0.281 0.000 0.206 434 L C 2.974 179.470 176.870 -0.623 0.000 1.074 434 L CA 1.531 56.130 54.840 -0.402 0.000 0.745 434 L CB -0.858 41.011 42.059 -0.316 0.000 0.898 434 L HN 0.390 nan 8.230 nan 0.000 0.433 435 S N -0.067 115.252 115.700 -0.634 0.000 2.399 435 S HA -0.265 4.374 4.470 0.281 0.000 0.231 435 S C 2.019 176.349 174.600 -0.449 0.000 1.022 435 S CA 1.367 59.148 58.200 -0.697 0.000 0.983 435 S CB -0.326 61.962 63.200 -1.519 0.000 0.803 435 S HN 0.377 nan 8.310 nan 0.000 0.480 436 K N 0.918 121.075 120.400 -0.407 0.000 2.366 436 K HA 0.062 4.551 4.320 0.281 0.000 0.198 436 K C 2.438 178.841 176.600 -0.329 0.000 1.044 436 K CA 0.614 56.727 56.287 -0.289 0.000 0.973 436 K CB -0.049 32.316 32.500 -0.224 0.000 0.767 436 K HN 0.509 nan 8.250 nan 0.000 0.475 437 R N -1.014 119.191 120.500 -0.492 0.000 2.175 437 R HA -0.003 4.506 4.340 0.281 0.000 0.202 437 R C 0.721 176.542 176.300 -0.798 0.000 1.018 437 R CA 0.664 56.355 56.100 -0.682 0.000 1.029 437 R CB 0.231 29.977 30.300 -0.924 0.000 0.959 437 R HN 0.135 nan 8.270 nan 0.000 0.480 438 Y N -0.392 119.607 120.300 -0.502 0.000 2.481 438 Y HA 0.435 5.154 4.550 0.281 0.000 0.247 438 Y C 0.676 176.469 175.900 -0.178 0.000 1.151 438 Y CA 0.242 58.038 58.100 -0.507 0.000 1.238 438 Y CB 1.328 39.067 38.460 -1.202 0.000 1.179 438 Y HN 0.316 nan 8.280 nan 0.000 0.524 439 G N 0.782 109.580 108.800 -0.004 0.000 2.712 439 G HA2 -0.273 3.856 3.960 0.281 0.000 0.683 439 G HA3 -0.273 3.856 3.960 0.281 0.000 0.683 439 G C -0.115 174.963 174.900 0.297 0.000 1.320 439 G CA -0.361 44.819 45.100 0.134 0.000 0.847 439 G HN 0.237 nan 8.290 nan 0.000 0.553 440 N N 0.367 119.221 118.700 0.256 0.000 2.398 440 N HA 0.091 5.000 4.740 0.281 0.000 0.188 440 N C 0.579 176.309 175.510 0.365 0.000 1.122 440 N CA 0.370 53.633 53.050 0.356 0.000 0.866 440 N CB 0.259 38.953 38.487 0.345 0.000 0.970 440 N HN 0.479 nan 8.380 nan 0.000 0.462 441 N N 0.641 119.507 118.700 0.276 0.000 2.678 441 N HA 0.105 5.014 4.740 0.281 0.000 0.231 441 N C 0.757 176.116 175.510 -0.252 0.000 1.038 441 N CA -0.152 52.938 53.050 0.066 0.000 0.932 441 N CB 0.551 39.087 38.487 0.082 0.000 1.176 441 N HN -0.221 nan 8.380 nan 0.000 0.511 442 V N 2.041 121.569 119.914 -0.643 0.000 2.380 442 V HA -0.275 4.014 4.120 0.281 0.000 0.251 442 V C 2.244 177.912 176.094 -0.710 0.000 1.063 442 V CA 2.357 63.827 62.300 -1.385 0.000 1.055 442 V CB -0.785 30.443 31.823 -0.991 0.000 0.657 442 V HN 0.806 nan 8.190 nan 0.000 0.455 443 S N 1.686 117.179 115.700 -0.346 0.000 2.500 443 S HA -0.156 4.482 4.470 0.281 0.000 0.239 443 S C 1.400 175.949 174.600 -0.085 0.000 0.989 443 S CA 1.273 59.365 58.200 -0.179 0.000 0.951 443 S CB -0.579 62.554 63.200 -0.113 0.000 0.759 443 S HN 0.844 nan 8.310 nan 0.000 0.523 444 N N -0.512 118.166 118.700 -0.037 0.000 2.282 444 N HA 0.062 4.970 4.740 0.281 0.000 0.240 444 N C -1.115 174.522 175.510 0.211 0.000 1.182 444 N CA -0.610 52.486 53.050 0.077 0.000 0.874 444 N CB -0.447 38.092 38.487 0.088 0.000 1.126 444 N HN 0.311 nan 8.380 nan 0.000 0.516 445 W N 1.778 123.026 121.300 -0.087 0.000 2.304 445 W HA 0.364 5.192 4.660 0.281 0.000 0.313 445 W C 0.264 176.632 176.519 -0.251 0.000 1.323 445 W CA -0.717 56.500 57.345 -0.214 0.000 1.223 445 W CB 0.454 29.733 29.460 -0.302 0.000 1.237 445 W HN -0.101 nan 8.180 nan 0.000 0.535 446 K N 2.795 123.135 120.400 -0.100 0.000 2.478 446 K HA 0.237 4.725 4.320 0.281 0.000 0.236 446 K C 0.146 176.628 176.600 -0.197 0.000 1.021 446 K CA -0.350 55.890 56.287 -0.079 0.000 1.010 446 K CB 0.815 33.319 32.500 0.007 0.000 1.331 446 K HN 0.325 nan 8.250 nan 0.000 0.470 447 T N -0.226 114.195 114.554 -0.222 0.000 2.909 447 T HA 0.338 4.856 4.350 0.281 0.000 0.289 447 T C -2.453 172.218 174.700 -0.048 0.000 1.005 447 T CA -2.349 59.643 62.100 -0.181 0.000 1.084 447 T CB 1.003 69.791 68.868 -0.134 0.000 0.975 447 T HN 0.074 nan 8.240 nan 0.000 0.509 448 P HA 0.332 nan 4.420 nan 0.000 0.264 448 P C -0.665 176.355 177.300 -0.467 0.000 1.193 448 P CA -0.121 62.877 63.100 -0.169 0.000 0.763 448 P CB 0.196 31.841 31.700 -0.091 0.000 0.810 449 A N 4.200 126.560 122.820 -0.766 0.000 2.282 449 A HA 0.641 5.130 4.320 0.281 0.000 0.319 449 A C 0.062 177.144 177.584 -0.837 0.000 1.121 449 A CA -0.692 50.372 52.037 -1.621 0.000 0.836 449 A CB 0.347 18.451 19.000 -1.494 0.000 1.146 449 A HN 0.463 nan 8.150 nan 0.000 0.494 450 M N 1.165 120.344 119.600 -0.702 0.000 2.274 450 M HA 0.488 5.136 4.480 0.281 0.000 0.344 450 M C 0.445 176.682 176.300 -0.105 0.000 1.161 450 M CA 0.051 55.211 55.300 -0.234 0.000 1.126 450 M CB 1.444 33.982 32.600 -0.105 0.000 1.522 450 M HN 0.820 nan 8.290 nan 0.000 0.461 451 A N 2.739 125.508 122.820 -0.084 0.000 2.284 451 A HA 0.942 5.431 4.320 0.281 0.000 0.317 451 A C -1.400 176.110 177.584 -0.125 0.000 1.120 451 A CA -0.765 51.220 52.037 -0.087 0.000 0.900 451 A CB 1.160 20.148 19.000 -0.021 0.000 1.319 451 A HN 0.840 nan 8.150 nan 0.000 0.494 452 L N -0.600 120.438 121.223 -0.308 0.000 2.381 452 L HA 0.709 5.218 4.340 0.281 0.000 0.268 452 L C -0.977 175.632 176.870 -0.436 0.000 0.997 452 L CA -0.060 54.529 54.840 -0.419 0.000 0.818 452 L CB 2.484 44.164 42.059 -0.632 0.000 1.310 452 L HN 0.680 nan 8.230 nan 0.000 0.416 453 T N 3.916 118.249 114.554 -0.368 0.000 2.841 453 T HA 0.478 4.997 4.350 0.281 0.000 0.285 453 T C -0.842 173.734 174.700 -0.207 0.000 0.991 453 T CA -0.085 61.917 62.100 -0.162 0.000 0.966 453 T CB 0.717 69.574 68.868 -0.019 0.000 0.962 453 T HN 0.235 nan 8.240 nan 0.000 0.438 454 F N 3.378 123.295 119.950 -0.056 0.000 2.405 454 F HA 0.373 5.072 4.527 0.287 0.000 0.358 454 F C 1.287 177.094 175.800 0.012 0.000 1.151 454 F CA -0.821 57.166 58.000 -0.022 0.000 1.161 454 F CB 0.306 39.286 39.000 -0.034 0.000 1.245 454 F HN 0.206 nan 8.300 nan 0.000 0.545 455 R N 1.491 122.058 120.500 0.112 0.000 2.539 455 R HA 0.412 4.921 4.340 0.281 0.000 0.275 455 R C 1.032 177.471 176.300 0.232 0.000 1.077 455 R CA -0.030 56.167 56.100 0.163 0.000 1.097 455 R CB 0.804 31.196 30.300 0.154 0.000 1.018 455 R HN 0.746 nan 8.270 nan 0.000 0.483 456 A N 2.941 125.874 122.820 0.189 0.000 2.167 456 A HA -0.033 4.455 4.320 0.281 0.000 0.214 456 A C 0.221 177.912 177.584 0.178 0.000 1.151 456 A CA 0.603 52.742 52.037 0.169 0.000 0.735 456 A CB -0.324 18.755 19.000 0.132 0.000 0.802 456 A HN 0.775 nan 8.150 nan 0.000 0.467 457 N N 1.169 119.998 118.700 0.214 0.000 2.430 457 N HA 0.303 5.212 4.740 0.281 0.000 0.292 457 N C -0.685 174.970 175.510 0.241 0.000 1.051 457 N CA -0.709 52.464 53.050 0.205 0.000 0.917 457 N CB 0.859 39.465 38.487 0.198 0.000 1.164 457 N HN 0.512 nan 8.380 nan 0.000 0.484 458 N N 1.126 119.888 118.700 0.103 0.000 2.288 458 N HA -0.073 4.836 4.740 0.281 0.000 0.237 458 N C 0.691 176.127 175.510 -0.123 0.000 1.311 458 N CA -0.324 52.604 53.050 -0.204 0.000 0.909 458 N CB 0.094 38.503 38.487 -0.131 0.000 1.167 458 N HN 0.484 nan 8.380 nan 0.000 0.476 459 F N -2.723 116.990 119.950 -0.396 0.000 2.583 459 F HA 0.134 4.840 4.527 0.299 0.000 0.297 459 F C 1.153 176.869 175.800 -0.140 0.000 1.131 459 F CA -0.129 57.756 58.000 -0.191 0.000 1.467 459 F CB -1.436 37.412 39.000 -0.254 0.000 1.097 459 F HN 0.341 nan 8.300 nan 0.000 0.586 460 F N 1.082 121.297 119.950 0.441 0.000 2.615 460 F HA 0.325 5.039 4.527 0.311 0.000 0.297 460 F C 2.162 178.076 175.800 0.190 0.000 1.124 460 F CA 0.785 58.961 58.000 0.292 0.000 1.451 460 F CB -0.251 38.880 39.000 0.219 0.000 1.103 460 F HN 0.231 nan 8.300 nan 0.000 0.569 461 G N 0.439 109.441 108.800 0.336 0.000 2.141 461 G HA2 -0.227 3.902 3.960 0.281 0.000 0.231 461 G HA3 -0.227 3.902 3.960 0.281 0.000 0.231 461 G C -0.180 174.844 174.900 0.207 0.000 0.984 461 G CA -0.052 45.193 45.100 0.243 0.000 0.660 461 G HN 0.116 nan 8.290 nan 0.000 0.525 462 V N 1.285 121.337 119.914 0.230 0.000 2.439 462 V HA 0.484 4.773 4.120 0.281 0.000 0.282 462 V C -1.784 174.397 176.094 0.145 0.000 1.039 462 V CA -1.900 60.500 62.300 0.166 0.000 0.913 462 V CB 1.701 33.614 31.823 0.151 0.000 0.983 462 V HN 0.075 nan 8.190 nan 0.000 0.460 463 P HA 0.082 nan 4.420 nan 0.000 0.262 463 P C 0.011 177.370 177.300 0.100 0.000 1.199 463 P CA 0.170 63.334 63.100 0.106 0.000 0.763 463 P CB 0.157 31.909 31.700 0.086 0.000 0.790 464 Q N 2.932 122.794 119.800 0.104 0.000 2.194 464 Q HA 0.585 5.094 4.340 0.281 0.000 0.214 464 Q C -0.035 176.017 176.000 0.087 0.000 0.838 464 Q CA -0.491 55.366 55.803 0.091 0.000 0.972 464 Q CB 0.642 29.428 28.738 0.079 0.000 1.131 464 Q HN 0.322 nan 8.270 nan 0.000 0.498 465 A N 0.247 123.122 122.820 0.092 0.000 2.515 465 A HA 0.739 5.227 4.320 0.281 0.000 0.292 465 A C -1.468 176.168 177.584 0.085 0.000 1.065 465 A CA -0.526 51.566 52.037 0.092 0.000 0.641 465 A CB 0.172 19.236 19.000 0.107 0.000 1.306 465 A HN 0.355 nan 8.150 nan 0.000 0.441 466 A N 0.015 122.882 122.820 0.077 0.000 2.407 466 A HA 0.611 5.100 4.320 0.281 0.000 0.248 466 A C 1.514 179.144 177.584 0.078 0.000 1.082 466 A CA 0.616 52.693 52.037 0.066 0.000 0.785 466 A CB -0.085 18.943 19.000 0.046 0.000 1.020 466 A HN 2.418 nan 8.150 nan 0.000 0.489 467 A N 1.132 123.994 122.820 0.070 0.000 1.892 467 A HA -0.238 4.251 4.320 0.281 0.000 0.218 467 A C 1.763 179.393 177.584 0.076 0.000 1.188 467 A CA 2.084 54.166 52.037 0.075 0.000 0.631 467 A CB -0.961 18.077 19.000 0.062 0.000 0.822 467 A HN 1.009 nan 8.150 nan 0.000 0.447 468 E N 0.131 120.369 120.200 0.063 0.000 2.333 468 E HA -0.232 4.287 4.350 0.281 0.000 0.200 468 E C 1.231 177.881 176.600 0.083 0.000 1.010 468 E CA 1.379 57.815 56.400 0.060 0.000 0.841 468 E CB -0.423 29.301 29.700 0.041 0.000 0.757 468 E HN 0.793 nan 8.360 nan 0.000 0.508 469 E N 0.972 121.235 120.200 0.104 0.000 2.502 469 E HA 0.029 4.548 4.350 0.281 0.000 0.194 469 E C -0.088 176.585 176.600 0.121 0.000 1.062 469 E CA 0.100 56.586 56.400 0.143 0.000 0.867 469 E CB 0.225 30.032 29.700 0.178 0.000 0.888 469 E HN 0.138 nan 8.360 nan 0.000 0.510 470 T N 2.083 116.707 114.554 0.115 0.000 2.940 470 T HA 0.095 4.613 4.350 0.281 0.000 0.309 470 T C 0.272 175.050 174.700 0.131 0.000 1.056 470 T CA 0.119 62.298 62.100 0.131 0.000 1.137 470 T CB 0.507 69.451 68.868 0.126 0.000 0.976 470 T HN -0.064 nan 8.240 nan 0.000 0.547 471 R N 1.661 122.263 120.500 0.170 0.000 2.711 471 R HA 0.424 4.933 4.340 0.281 0.000 0.284 471 R C -0.444 176.029 176.300 0.288 0.000 0.968 471 R CA -0.754 55.441 56.100 0.158 0.000 0.924 471 R CB 1.247 31.523 30.300 -0.040 0.000 1.162 471 R HN 0.737 nan 8.270 nan 0.000 0.465 472 H N 1.324 120.474 119.070 0.133 0.000 2.622 472 H HA 0.395 5.121 4.556 0.284 0.000 0.363 472 H C -1.316 174.079 175.328 0.112 0.000 1.151 472 H CA -0.390 55.726 56.048 0.113 0.000 1.184 472 H CB 2.290 32.084 29.762 0.053 0.000 1.643 472 H HN 0.472 nan 8.280 nan 0.000 0.531 473 Q N 3.048 122.505 119.800 -0.572 0.000 2.274 473 Q HA 0.487 4.995 4.340 0.281 0.000 0.268 473 Q C -0.192 175.519 176.000 -0.481 0.000 1.015 473 Q CA -0.393 55.234 55.803 -0.293 0.000 0.775 473 Q CB 1.876 30.569 28.738 -0.075 0.000 1.256 473 Q HN 0.812 nan 8.270 nan 0.000 0.442 474 A N 3.768 126.521 122.820 -0.112 0.000 1.884 474 A HA -0.194 4.295 4.320 0.281 0.000 0.219 474 A C 0.774 178.328 177.584 -0.050 0.000 1.197 474 A CA 1.700 53.751 52.037 0.023 0.000 0.637 474 A CB -0.225 18.828 19.000 0.088 0.000 0.827 474 A HN 0.758 nan 8.150 nan 0.000 0.450 475 E N -0.694 119.480 120.200 -0.044 0.000 2.081 475 E HA 0.325 4.844 4.350 0.281 0.000 0.281 475 E C -1.099 175.483 176.600 -0.031 0.000 0.986 475 E CA -0.825 55.582 56.400 0.011 0.000 0.796 475 E CB 0.296 30.033 29.700 0.062 0.000 1.085 475 E HN 0.393 nan 8.360 nan 0.000 0.398 476 Y N 4.036 124.292 120.300 -0.074 0.000 2.511 476 Y HA 0.045 4.759 4.550 0.272 0.000 0.332 476 Y C -0.641 175.264 175.900 0.009 0.000 1.177 476 Y CA 0.427 58.456 58.100 -0.118 0.000 1.422 476 Y CB 0.666 39.095 38.460 -0.052 0.000 1.271 476 Y HN 0.495 nan 8.280 nan 0.000 0.550 477 Q N 4.834 124.065 119.800 -0.948 0.000 2.290 477 Q HA 0.162 4.671 4.340 0.281 0.000 0.269 477 Q C -1.063 174.530 176.000 -0.679 0.000 1.016 477 Q CA -0.930 54.553 55.803 -0.534 0.000 0.754 477 Q CB 1.246 29.832 28.738 -0.253 0.000 1.247 477 Q HN 0.614 nan 8.270 nan 0.000 0.451 478 N N 3.817 122.346 118.700 -0.286 0.000 2.892 478 N HA 0.009 4.918 4.740 0.281 0.000 0.300 478 N C -1.045 174.601 175.510 0.225 0.000 1.211 478 N CA 0.205 53.329 53.050 0.123 0.000 1.158 478 N CB 0.052 38.777 38.487 0.396 0.000 1.455 478 N HN 0.557 nan 8.380 nan 0.000 0.524 479 R N -0.705 119.923 120.500 0.212 0.000 2.846 479 R HA 0.703 5.212 4.340 0.281 0.000 0.263 479 R C 0.090 176.506 176.300 0.192 0.000 1.080 479 R CA -1.153 55.035 56.100 0.146 0.000 0.961 479 R CB -0.060 30.288 30.300 0.081 0.000 1.231 479 R HN 0.072 nan 8.270 nan 0.000 0.465 480 G N -0.217 108.616 108.800 0.055 0.000 2.491 480 G HA2 0.146 4.275 3.960 0.281 0.000 0.242 480 G HA3 0.146 4.275 3.960 0.281 0.000 0.242 480 G C 0.389 175.338 174.900 0.082 0.000 1.266 480 G CA -0.307 44.788 45.100 -0.007 0.000 0.844 480 G HN 0.578 nan 8.290 nan 0.000 0.571 481 T N 0.737 115.172 114.554 -0.198 0.000 2.803 481 T HA -0.067 4.452 4.350 0.281 0.000 0.269 481 T C 0.834 175.520 174.700 -0.022 0.000 1.052 481 T CA 2.086 63.984 62.100 -0.338 0.000 1.136 481 T CB -0.136 68.465 68.868 -0.446 0.000 0.864 481 T HN 0.830 nan 8.240 nan 0.000 0.467 482 E N 0.405 120.603 120.200 -0.003 0.000 2.367 482 E HA 0.549 5.068 4.350 0.281 0.000 0.273 482 E C -1.556 175.014 176.600 -0.050 0.000 0.903 482 E CA -1.003 55.413 56.400 0.027 0.000 0.764 482 E CB 0.820 30.488 29.700 -0.053 0.000 1.252 482 E HN 0.039 nan 8.360 nan 0.000 0.446 483 N N 1.115 119.833 118.700 0.030 0.000 2.296 483 N HA 0.425 5.334 4.740 0.281 0.000 0.294 483 N C -1.863 173.699 175.510 0.087 0.000 1.033 483 N CA -0.766 52.242 53.050 -0.070 0.000 0.839 483 N CB 1.390 39.757 38.487 -0.201 0.000 1.395 483 N HN 0.652 nan 8.380 nan 0.000 0.479 484 D N 1.621 122.024 120.400 0.005 0.000 2.819 484 D HA 0.352 5.161 4.640 0.281 0.000 0.232 484 D C -1.139 175.234 176.300 0.121 0.000 1.160 484 D CA -0.558 53.512 54.000 0.116 0.000 0.858 484 D CB 2.105 42.908 40.800 0.005 0.000 1.610 484 D HN 0.350 nan 8.370 nan 0.000 0.481 485 M N 2.162 121.894 119.600 0.219 0.000 2.326 485 M HA 0.480 5.129 4.480 0.281 0.000 0.292 485 M C -2.193 174.155 176.300 0.080 0.000 1.081 485 M CA -0.709 54.688 55.300 0.163 0.000 0.919 485 M CB 1.863 34.663 32.600 0.333 0.000 1.634 485 M HN 0.417 nan 8.290 nan 0.000 0.451 486 I N 4.707 125.225 120.570 -0.086 0.000 2.433 486 I HA 0.543 4.881 4.170 0.281 0.000 0.292 486 I C -0.940 174.992 176.117 -0.308 0.000 1.001 486 I CA -0.614 60.488 61.300 -0.331 0.000 1.119 486 I CB 2.134 39.831 38.000 -0.505 0.000 1.289 486 I HN 0.388 nan 8.210 nan 0.000 0.438 487 V N 6.303 125.991 119.914 -0.377 0.000 2.407 487 V HA 0.427 4.715 4.120 0.281 0.000 0.291 487 V C -0.611 175.261 176.094 -0.369 0.000 1.018 487 V CA -0.594 61.580 62.300 -0.210 0.000 0.842 487 V CB 1.173 33.022 31.823 0.044 0.000 0.996 487 V HN 0.346 nan 8.190 nan 0.000 0.426 488 F N 1.974 121.881 119.950 -0.071 0.000 2.399 488 F HA 0.436 5.131 4.527 0.279 0.000 0.334 488 F C 1.424 177.203 175.800 -0.035 0.000 1.097 488 F CA -0.227 57.727 58.000 -0.077 0.000 1.076 488 F CB 1.717 40.671 39.000 -0.076 0.000 1.162 488 F HN 0.587 nan 8.300 nan 0.000 0.495 489 S N 1.687 117.507 115.700 0.200 0.000 3.559 489 S HA -0.132 4.507 4.470 0.281 0.000 0.369 489 S C -2.471 172.171 174.600 0.070 0.000 0.987 489 S CA -0.298 57.968 58.200 0.111 0.000 1.187 489 S CB -1.868 61.391 63.200 0.099 0.000 0.914 489 S HN 0.376 nan 8.310 nan 0.000 0.480 490 P HA 0.089 nan 4.420 nan 0.000 0.267 490 P C 1.159 178.483 177.300 0.040 0.000 1.205 490 P CA 0.163 63.289 63.100 0.043 0.000 0.765 490 P CB 0.637 32.359 31.700 0.036 0.000 0.828 491 T N -1.517 113.059 114.554 0.038 0.000 3.085 491 T HA -0.064 4.455 4.350 0.281 0.000 0.263 491 T C 1.253 175.971 174.700 0.029 0.000 1.127 491 T CA 1.283 63.402 62.100 0.031 0.000 1.103 491 T CB -1.005 67.879 68.868 0.027 0.000 0.921 491 T HN 0.474 nan 8.240 nan 0.000 0.510 492 T N -1.154 113.420 114.554 0.034 0.000 3.122 492 T HA 0.346 4.864 4.350 0.281 0.000 0.250 492 T C 0.626 175.349 174.700 0.038 0.000 1.067 492 T CA -0.256 61.864 62.100 0.034 0.000 0.966 492 T CB 0.059 68.948 68.868 0.035 0.000 1.002 492 T HN 0.330 nan 8.240 nan 0.000 0.542 493 S N 1.188 116.910 115.700 0.036 0.000 2.607 493 S HA 0.426 5.065 4.470 0.281 0.000 0.303 493 S C 0.296 174.912 174.600 0.027 0.000 1.086 493 S CA -0.475 57.745 58.200 0.032 0.000 0.995 493 S CB 1.573 64.787 63.200 0.023 0.000 1.084 493 S HN 0.340 nan 8.310 nan 0.000 0.507 494 D N 1.297 121.713 120.400 0.026 0.000 2.340 494 D HA 0.071 4.880 4.640 0.281 0.000 0.220 494 D C 0.315 176.630 176.300 0.025 0.000 1.039 494 D CA 0.288 54.303 54.000 0.024 0.000 0.866 494 D CB 0.042 40.855 40.800 0.022 0.000 0.913 494 D HN 0.213 nan 8.370 nan 0.000 0.523 495 R N 0.510 121.023 120.500 0.021 0.000 2.540 495 R HA 0.311 4.819 4.340 0.281 0.000 0.287 495 R C -1.947 174.366 176.300 0.021 0.000 0.980 495 R CA -1.753 54.359 56.100 0.020 0.000 0.966 495 R CB 1.150 31.454 30.300 0.006 0.000 1.106 495 R HN -0.082 nan 8.270 nan 0.000 0.480 496 P HA -0.003 nan 4.420 nan 0.000 0.242 496 P C -0.098 177.248 177.300 0.077 0.000 1.197 496 P CA 0.587 63.732 63.100 0.074 0.000 0.765 496 P CB 0.437 32.196 31.700 0.100 0.000 0.936 497 V N -0.784 119.112 119.914 -0.031 0.000 3.023 497 V HA 0.400 4.689 4.120 0.281 0.000 0.294 497 V C -2.021 173.879 176.094 -0.324 0.000 1.324 497 V CA -0.934 61.228 62.300 -0.230 0.000 0.979 497 V CB 2.002 33.620 31.823 -0.340 0.000 1.093 497 V HN -0.269 nan 8.190 nan 0.000 0.434 498 L N 5.114 126.055 121.223 -0.470 0.000 2.388 498 L HA 1.025 5.534 4.340 0.281 0.000 0.264 498 L C -0.199 176.171 176.870 -0.833 0.000 0.998 498 L CA -0.456 53.993 54.840 -0.650 0.000 0.817 498 L CB 2.122 43.808 42.059 -0.622 0.000 1.338 498 L HN 0.905 nan 8.230 nan 0.000 0.414 499 A N 1.912 124.116 122.820 -1.027 0.000 2.556 499 A HA 0.890 5.379 4.320 0.281 0.000 0.294 499 A C -2.083 174.993 177.584 -0.846 0.000 1.091 499 A CA -0.491 51.129 52.037 -0.695 0.000 0.704 499 A CB 1.819 20.602 19.000 -0.363 0.000 1.300 499 A HN 0.678 nan 8.150 nan 0.000 0.406 500 W N 0.451 121.578 121.300 -0.288 0.000 3.118 500 W HA 0.510 5.337 4.660 0.278 0.000 0.328 500 W C -1.260 175.143 176.519 -0.194 0.000 1.239 500 W CA -0.228 56.924 57.345 -0.321 0.000 1.176 500 W CB 2.346 31.536 29.460 -0.450 0.000 1.433 500 W HN 1.048 nan 8.180 nan 0.000 0.562 501 D N -0.848 119.591 120.400 0.065 0.000 2.768 501 D HA 0.533 5.341 4.640 0.281 0.000 0.327 501 D C -1.885 174.478 176.300 0.105 0.000 1.302 501 D CA -0.619 53.440 54.000 0.099 0.000 0.897 501 D CB 1.971 42.782 40.800 0.019 0.000 1.420 501 D HN 0.145 nan 8.370 nan 0.000 0.494 502 V N -0.023 119.971 119.914 0.134 0.000 2.671 502 V HA 0.472 4.761 4.120 0.281 0.000 0.292 502 V C -1.826 174.336 176.094 0.113 0.000 1.115 502 V CA -0.454 61.935 62.300 0.149 0.000 0.918 502 V CB 1.471 33.463 31.823 0.280 0.000 1.036 502 V HN 0.582 nan 8.190 nan 0.000 0.445 503 V N 7.366 127.301 119.914 0.034 0.000 2.266 503 V HA 0.800 5.088 4.120 0.281 0.000 0.271 503 V C 0.634 176.705 176.094 -0.039 0.000 1.032 503 V CA 0.220 62.514 62.300 -0.010 0.000 0.806 503 V CB 1.133 32.921 31.823 -0.059 0.000 1.052 503 V HN 1.103 nan 8.190 nan 0.000 0.449 504 A N 6.104 128.891 122.820 -0.055 0.000 2.312 504 A HA 0.831 5.320 4.320 0.281 0.000 0.328 504 A C -1.740 175.718 177.584 -0.211 0.000 1.158 504 A CA -1.666 50.269 52.037 -0.170 0.000 0.821 504 A CB 1.209 20.071 19.000 -0.230 0.000 1.170 504 A HN 0.563 nan 8.150 nan 0.000 0.490 505 P HA 0.129 nan 4.420 nan 0.000 0.223 505 P C 0.614 177.769 177.300 -0.241 0.000 1.151 505 P CA 1.576 64.413 63.100 -0.439 0.000 0.787 505 P CB 0.252 31.634 31.700 -0.530 0.000 0.788 506 G N -1.835 106.859 108.800 -0.178 0.000 2.368 506 G HA2 0.170 4.299 3.960 0.281 0.000 0.293 506 G HA3 0.170 4.299 3.960 0.281 0.000 0.293 506 G C -0.251 174.608 174.900 -0.068 0.000 1.467 506 G CA -0.288 44.758 45.100 -0.089 0.000 0.804 506 G HN -0.206 nan 8.290 nan 0.000 0.535 507 Q N 0.142 119.909 119.800 -0.055 0.000 2.096 507 Q HA 0.007 4.516 4.340 0.281 0.000 0.204 507 Q C 1.391 177.390 176.000 -0.001 0.000 0.982 507 Q CA 2.335 58.077 55.803 -0.102 0.000 0.850 507 Q CB -0.184 28.452 28.738 -0.170 0.000 0.901 507 Q HN 0.665 nan 8.270 nan 0.000 0.422 508 S N -1.934 113.821 115.700 0.091 0.000 2.549 508 S HA 0.654 5.293 4.470 0.281 0.000 0.297 508 S C 0.258 174.966 174.600 0.180 0.000 1.115 508 S CA -0.349 57.960 58.200 0.181 0.000 1.059 508 S CB 1.469 64.824 63.200 0.259 0.000 1.046 508 S HN 0.390 nan 8.310 nan 0.000 0.506 509 G N 2.726 111.665 108.800 0.232 0.000 3.774 509 G HA2 0.249 4.377 3.960 0.281 0.000 0.287 509 G HA3 0.249 4.377 3.960 0.281 0.000 0.287 509 G C -0.394 174.733 174.900 0.379 0.000 1.030 509 G CA -0.333 44.912 45.100 0.243 0.000 0.824 509 G HN 0.585 nan 8.290 nan 0.000 0.518 510 F N 1.784 121.879 119.950 0.241 0.000 2.427 510 F HA 0.659 5.354 4.527 0.280 0.000 0.352 510 F C -0.211 175.634 175.800 0.075 0.000 1.100 510 F CA -1.214 56.872 58.000 0.144 0.000 1.191 510 F CB 0.669 39.730 39.000 0.101 0.000 1.128 510 F HN -0.122 nan 8.300 nan 0.000 0.533 511 I N 6.171 126.146 120.570 -0.992 0.000 2.499 511 I HA 0.431 4.770 4.170 0.281 0.000 0.288 511 I C -0.149 175.268 176.117 -1.167 0.000 1.048 511 I CA -1.082 59.706 61.300 -0.853 0.000 1.062 511 I CB 1.573 39.297 38.000 -0.461 0.000 1.238 511 I HN 0.757 nan 8.210 nan 0.000 0.426 512 A N 7.422 129.769 122.820 -0.788 0.000 2.406 512 A HA 0.397 4.886 4.320 0.281 0.000 0.243 512 A C -1.631 175.823 177.584 -0.218 0.000 1.082 512 A CA -0.895 50.926 52.037 -0.361 0.000 0.786 512 A CB -0.247 18.733 19.000 -0.032 0.000 1.029 512 A HN 0.593 nan 8.150 nan 0.000 0.495 513 P HA -0.195 nan 4.420 nan 0.000 0.217 513 P C 0.640 177.903 177.300 -0.062 0.000 1.151 513 P CA 1.815 64.879 63.100 -0.059 0.000 0.849 513 P CB -0.027 31.669 31.700 -0.007 0.000 0.787 514 D N -1.900 118.468 120.400 -0.054 0.000 2.363 514 D HA 0.045 4.854 4.640 0.281 0.000 0.226 514 D C 1.355 177.612 176.300 -0.072 0.000 1.020 514 D CA 0.837 54.807 54.000 -0.049 0.000 0.892 514 D CB -0.895 39.886 40.800 -0.031 0.000 0.900 514 D HN 0.273 nan 8.370 nan 0.000 0.531 515 G N -0.792 107.941 108.800 -0.112 0.000 2.176 515 G HA2 -0.229 3.900 3.960 0.281 0.000 0.232 515 G HA3 -0.229 3.900 3.960 0.281 0.000 0.232 515 G C 0.241 175.041 174.900 -0.168 0.000 0.986 515 G CA 0.121 45.137 45.100 -0.139 0.000 0.643 515 G HN 0.403 nan 8.290 nan 0.000 0.522 516 T N 1.669 116.134 114.554 -0.148 0.000 2.738 516 T HA 0.444 4.963 4.350 0.281 0.000 0.293 516 T C 0.701 175.286 174.700 -0.192 0.000 0.913 516 T CA -0.037 61.984 62.100 -0.131 0.000 1.103 516 T CB 1.893 70.725 68.868 -0.061 0.000 0.880 516 T HN 0.338 nan 8.240 nan 0.000 0.526 517 V N 4.162 123.927 119.914 -0.248 0.000 2.715 517 V HA 0.063 4.352 4.120 0.281 0.000 0.299 517 V C 0.809 176.818 176.094 -0.141 0.000 1.054 517 V CA -0.409 61.666 62.300 -0.374 0.000 1.077 517 V CB 1.238 32.698 31.823 -0.605 0.000 0.972 517 V HN 0.871 nan 8.190 nan 0.000 0.484 518 D N 3.084 123.480 120.400 -0.008 0.000 2.400 518 D HA 0.018 4.827 4.640 0.281 0.000 0.238 518 D C 1.342 177.686 176.300 0.074 0.000 1.157 518 D CA 0.254 54.341 54.000 0.145 0.000 0.889 518 D CB 0.796 41.780 40.800 0.307 0.000 1.199 518 D HN 0.665 nan 8.370 nan 0.000 0.436 519 K N 1.614 121.996 120.400 -0.029 0.000 2.209 519 K HA -0.167 4.322 4.320 0.281 0.000 0.204 519 K C 0.530 176.969 176.600 -0.268 0.000 1.048 519 K CA 1.299 57.472 56.287 -0.191 0.000 0.940 519 K CB -0.046 32.252 32.500 -0.336 0.000 0.729 519 K HN 0.447 nan 8.250 nan 0.000 0.451 520 H N -0.752 118.389 119.070 0.117 0.000 2.503 520 H HA 0.073 4.798 4.556 0.281 0.000 0.296 520 H C 0.013 175.411 175.328 0.116 0.000 1.097 520 H CA -0.394 55.709 56.048 0.090 0.000 1.055 520 H CB 0.057 29.852 29.762 0.055 0.000 1.580 520 H HN 0.309 nan 8.280 nan 0.000 0.546 521 Y N 2.267 122.612 120.300 0.075 0.000 2.314 521 Y HA -0.072 4.649 4.550 0.285 0.000 0.294 521 Y C 1.480 177.383 175.900 0.005 0.000 1.119 521 Y CA 1.373 59.500 58.100 0.045 0.000 1.179 521 Y CB 0.859 39.333 38.460 0.022 0.000 1.025 521 Y HN 0.322 nan 8.280 nan 0.000 0.541 522 E N -1.100 119.153 120.200 0.088 0.000 2.945 522 E HA 0.062 4.581 4.350 0.281 0.000 0.196 522 E C -0.085 176.515 176.600 0.000 0.000 0.965 522 E CA 0.345 56.728 56.400 -0.028 0.000 1.270 522 E CB -0.337 29.398 29.700 0.059 0.000 1.045 522 E HN 0.442 nan 8.360 nan 0.000 0.474 523 D N 0.996 121.425 120.400 0.047 0.000 2.324 523 D HA -0.080 4.729 4.640 0.281 0.000 0.235 523 D C 0.988 177.313 176.300 0.042 0.000 1.095 523 D CA 0.102 54.139 54.000 0.062 0.000 0.871 523 D CB 0.269 41.145 40.800 0.126 0.000 0.906 523 D HN 0.324 nan 8.370 nan 0.000 0.522 524 Q N -0.733 119.067 119.800 -0.000 0.000 2.140 524 Q HA 0.166 4.674 4.340 0.281 0.000 0.227 524 Q C 1.237 177.235 176.000 -0.003 0.000 0.798 524 Q CA -0.327 55.481 55.803 0.007 0.000 0.987 524 Q CB 0.643 29.382 28.738 0.002 0.000 1.161 524 Q HN 0.062 nan 8.270 nan 0.000 0.480 525 L N 1.300 122.483 121.223 -0.065 0.000 2.027 525 L HA -0.132 4.377 4.340 0.281 0.000 0.206 525 L C 1.921 178.793 176.870 0.004 0.000 1.074 525 L CA 1.886 56.659 54.840 -0.111 0.000 0.745 525 L CB -0.050 41.889 42.059 -0.200 0.000 0.898 525 L HN -0.034 nan 8.230 nan 0.000 0.433 526 K N -0.955 119.450 120.400 0.009 0.000 2.148 526 K HA -0.160 4.329 4.320 0.281 0.000 0.204 526 K C 2.065 178.685 176.600 0.035 0.000 1.050 526 K CA 1.542 57.843 56.287 0.024 0.000 0.942 526 K CB -0.544 31.969 32.500 0.021 0.000 0.724 526 K HN 0.407 nan 8.250 nan 0.000 0.446 527 M N -0.223 119.408 119.600 0.051 0.000 2.159 527 M HA -0.217 4.432 4.480 0.281 0.000 0.263 527 M C 2.143 178.490 176.300 0.077 0.000 1.063 527 M CA 1.565 56.902 55.300 0.062 0.000 1.110 527 M CB -0.209 32.433 32.600 0.070 0.000 1.374 527 M HN 0.071 nan 8.290 nan 0.000 0.411 528 Y N 0.964 121.258 120.300 -0.011 0.000 2.181 528 Y HA -0.266 4.449 4.550 0.276 0.000 0.288 528 Y C 2.267 178.070 175.900 -0.162 0.000 1.146 528 Y CA 2.397 60.488 58.100 -0.016 0.000 1.164 528 Y CB -0.389 38.115 38.460 0.073 0.000 0.982 528 Y HN 0.399 nan 8.280 nan 0.000 0.515 529 E N 0.376 120.533 120.200 -0.072 0.000 2.058 529 E HA -0.274 4.245 4.350 0.281 0.000 0.194 529 E C 0.961 177.328 176.600 -0.387 0.000 0.997 529 E CA 1.572 57.841 56.400 -0.218 0.000 0.801 529 E CB -0.348 29.323 29.700 -0.048 0.000 0.746 529 E HN 0.718 nan 8.360 nan 0.000 0.450 530 N N -0.550 118.032 118.700 -0.196 0.000 2.322 530 N HA -0.021 4.888 4.740 0.281 0.000 0.216 530 N C -0.644 174.913 175.510 0.079 0.000 1.144 530 N CA -0.022 52.994 53.050 -0.057 0.000 0.830 530 N CB -0.471 38.039 38.487 0.037 0.000 1.034 530 N HN 0.160 nan 8.380 nan 0.000 0.484 531 F N -1.849 118.088 119.950 -0.022 0.000 3.093 531 F HA -0.198 4.495 4.527 0.277 0.000 0.287 531 F C 1.263 177.202 175.800 0.231 0.000 0.882 531 F CA 0.483 58.527 58.000 0.072 0.000 1.063 531 F CB -1.823 37.209 39.000 0.053 0.000 1.097 531 F HN 0.322 nan 8.300 nan 0.000 0.604 532 G N 0.282 109.202 108.800 0.200 0.000 2.563 532 G HA2 0.744 4.873 3.960 0.281 0.000 0.283 532 G HA3 0.744 4.873 3.960 0.281 0.000 0.283 532 G C -0.098 174.846 174.900 0.074 0.000 1.309 532 G CA -0.275 44.881 45.100 0.093 0.000 1.022 532 G HN 0.508 nan 8.290 nan 0.000 0.501 533 R N -1.576 118.870 120.500 -0.089 0.000 2.687 533 R HA 0.528 5.037 4.340 0.281 0.000 0.265 533 R C -1.749 174.520 176.300 -0.051 0.000 1.048 533 R CA -1.175 54.853 56.100 -0.120 0.000 0.884 533 R CB 1.137 31.112 30.300 -0.542 0.000 1.258 533 R HN 0.593 nan 8.270 nan 0.000 0.469 534 K N 0.276 120.678 120.400 0.003 0.000 2.328 534 K HA 0.503 4.992 4.320 0.281 0.000 0.246 534 K C -0.818 175.682 176.600 -0.167 0.000 0.955 534 K CA -0.901 55.369 56.287 -0.028 0.000 0.817 534 K CB 2.023 34.485 32.500 -0.062 0.000 1.208 534 K HN 0.467 nan 8.250 nan 0.000 0.432 535 S N 1.450 116.887 115.700 -0.437 0.000 2.560 535 S HA 0.156 4.795 4.470 0.281 0.000 0.284 535 S C -0.174 173.692 174.600 -1.223 0.000 1.327 535 S CA -0.523 57.031 58.200 -1.077 0.000 1.055 535 S CB -0.116 62.125 63.200 -1.599 0.000 0.868 535 S HN 0.400 nan 8.310 nan 0.000 0.506 536 L N 3.202 123.785 121.223 -1.068 0.000 2.272 536 L HA 0.443 4.952 4.340 0.281 0.000 0.289 536 L C -0.659 175.763 176.870 -0.747 0.000 1.032 536 L CA -0.502 53.880 54.840 -0.763 0.000 0.810 536 L CB 0.756 42.571 42.059 -0.406 0.000 1.205 536 L HN 0.715 nan 8.230 nan 0.000 0.422 537 W N 3.966 125.158 121.300 -0.181 0.000 2.448 537 W HA 0.448 5.279 4.660 0.285 0.000 0.339 537 W C 0.456 176.933 176.519 -0.071 0.000 1.124 537 W CA -0.612 56.648 57.345 -0.141 0.000 1.262 537 W CB 1.161 30.544 29.460 -0.128 0.000 1.251 537 W HN 0.342 nan 8.180 nan 0.000 0.597 538 L N 0.987 122.338 121.223 0.212 0.000 2.658 538 L HA 0.207 4.716 4.340 0.281 0.000 0.201 538 L C 1.261 178.180 176.870 0.081 0.000 1.050 538 L CA 0.768 55.699 54.840 0.152 0.000 0.893 538 L CB -0.550 41.579 42.059 0.117 0.000 1.503 538 L HN 0.385 nan 8.230 nan 0.000 0.485 539 T N -1.668 112.928 114.554 0.069 0.000 2.903 539 T HA 0.063 4.581 4.350 0.281 0.000 0.314 539 T C 1.022 175.679 174.700 -0.071 0.000 1.078 539 T CA -0.081 62.020 62.100 0.002 0.000 1.114 539 T CB 0.616 69.499 68.868 0.024 0.000 0.987 539 T HN 0.274 nan 8.240 nan 0.000 0.548 540 K N 1.048 121.382 120.400 -0.110 0.000 2.103 540 K HA -0.209 4.280 4.320 0.281 0.000 0.207 540 K C 2.452 178.994 176.600 -0.098 0.000 1.048 540 K CA 1.603 57.813 56.287 -0.129 0.000 0.930 540 K CB -0.188 32.249 32.500 -0.104 0.000 0.716 540 K HN 0.613 nan 8.250 nan 0.000 0.444 541 Q N 1.197 120.952 119.800 -0.076 0.000 2.050 541 Q HA -0.162 4.347 4.340 0.281 0.000 0.202 541 Q C 1.498 177.423 176.000 -0.125 0.000 0.980 541 Q CA 1.788 57.539 55.803 -0.086 0.000 0.840 541 Q CB 0.017 28.718 28.738 -0.062 0.000 0.898 541 Q HN 0.216 nan 8.270 nan 0.000 0.424 542 D N -1.039 119.299 120.400 -0.105 0.000 2.097 542 D HA -0.131 4.678 4.640 0.281 0.000 0.195 542 D C 1.890 178.018 176.300 -0.287 0.000 0.989 542 D CA 1.254 55.142 54.000 -0.186 0.000 0.827 542 D CB -0.302 40.488 40.800 -0.016 0.000 0.966 542 D HN 0.115 nan 8.370 nan 0.000 0.456 543 V N 0.946 120.779 119.914 -0.135 0.000 2.332 543 V HA -0.250 4.039 4.120 0.281 0.000 0.248 543 V C 2.450 178.465 176.094 -0.132 0.000 1.055 543 V CA 1.850 64.092 62.300 -0.097 0.000 1.038 543 V CB -0.445 31.355 31.823 -0.038 0.000 0.651 543 V HN 0.118 nan 8.190 nan 0.000 0.450 544 E N 0.911 121.029 120.200 -0.136 0.000 2.051 544 E HA -0.168 4.351 4.350 0.281 0.000 0.192 544 E C 2.045 178.533 176.600 -0.186 0.000 0.991 544 E CA 1.658 57.980 56.400 -0.130 0.000 0.799 544 E CB -0.513 29.120 29.700 -0.111 0.000 0.748 544 E HN 0.520 nan 8.360 nan 0.000 0.449 545 A N -0.518 122.137 122.820 -0.274 0.000 2.168 545 A HA -0.102 4.387 4.320 0.281 0.000 0.215 545 A C 1.181 178.377 177.584 -0.646 0.000 1.152 545 A CA 1.175 52.957 52.037 -0.426 0.000 0.716 545 A CB -0.412 18.294 19.000 -0.489 0.000 0.794 545 A HN 0.378 nan 8.150 nan 0.000 0.465 546 H N -1.216 117.624 119.070 -0.383 0.000 2.785 546 H HA 0.163 4.888 4.556 0.283 0.000 0.268 546 H C 0.292 175.530 175.328 -0.149 0.000 1.153 546 H CA -0.228 55.622 56.048 -0.331 0.000 1.111 546 H CB 0.163 29.530 29.762 -0.659 0.000 1.633 546 H HN 0.487 nan 8.280 nan 0.000 0.576 547 K N 2.097 122.459 120.400 -0.064 0.000 2.469 547 K HA -0.078 4.411 4.320 0.281 0.000 0.274 547 K C 1.145 177.749 176.600 0.006 0.000 0.983 547 K CA 0.395 56.670 56.287 -0.020 0.000 0.974 547 K CB 1.003 33.478 32.500 -0.041 0.000 0.913 547 K HN 0.373 nan 8.250 nan 0.000 0.493 548 E N 1.526 121.746 120.200 0.033 0.000 2.399 548 E HA 0.013 4.532 4.350 0.281 0.000 0.206 548 E C -0.624 176.000 176.600 0.041 0.000 0.812 548 E CA -0.025 56.406 56.400 0.052 0.000 1.138 548 E CB 0.479 30.240 29.700 0.103 0.000 1.140 548 E HN 0.641 nan 8.360 nan 0.000 0.536 549 S N -0.642 115.079 115.700 0.035 0.000 2.638 549 S HA 0.526 5.165 4.470 0.281 0.000 0.274 549 S C -0.899 173.710 174.600 0.014 0.000 1.157 549 S CA -0.879 57.336 58.200 0.025 0.000 0.826 549 S CB 2.293 65.514 63.200 0.035 0.000 1.139 549 S HN 0.212 nan 8.310 nan 0.000 0.474 550 Q N -0.261 119.544 119.800 0.008 0.000 2.511 550 Q HA 0.653 5.162 4.340 0.281 0.000 0.289 550 Q C -2.094 173.905 176.000 -0.001 0.000 1.021 550 Q CA -0.491 55.313 55.803 0.002 0.000 0.785 550 Q CB 2.259 30.995 28.738 -0.003 0.000 1.472 550 Q HN 0.866 nan 8.270 nan 0.000 0.411 551 E N 0.862 121.058 120.200 -0.007 0.000 2.400 551 E HA 0.428 4.947 4.350 0.281 0.000 0.285 551 E C -2.022 174.557 176.600 -0.035 0.000 1.005 551 E CA -0.524 55.867 56.400 -0.014 0.000 0.816 551 E CB 2.348 32.040 29.700 -0.013 0.000 1.220 551 E HN 0.357 nan 8.360 nan 0.000 0.426 552 V N 4.734 124.617 119.914 -0.052 0.000 2.443 552 V HA 0.405 4.693 4.120 0.281 0.000 0.293 552 V C -0.209 175.767 176.094 -0.198 0.000 1.021 552 V CA -0.619 61.602 62.300 -0.131 0.000 0.848 552 V CB 1.239 32.989 31.823 -0.123 0.000 0.998 552 V HN 0.550 nan 8.190 nan 0.000 0.424 553 L N 4.328 125.416 121.223 -0.225 0.000 2.360 553 L HA 0.636 5.144 4.340 0.281 0.000 0.271 553 L C -0.597 176.060 176.870 -0.355 0.000 1.057 553 L CA -0.676 54.056 54.840 -0.180 0.000 0.803 553 L CB 1.147 43.158 42.059 -0.082 0.000 1.207 553 L HN 0.646 nan 8.230 nan 0.000 0.445 554 H N 0.873 119.948 119.070 0.008 0.000 2.970 554 H HA 0.591 5.316 4.556 0.282 0.000 0.315 554 H C -1.135 174.197 175.328 0.007 0.000 0.992 554 H CA -0.301 55.752 56.048 0.008 0.000 1.363 554 H CB 2.072 31.838 29.762 0.007 0.000 1.532 554 H HN 0.256 nan 8.280 nan 0.000 0.514 555 V N 2.934 122.906 119.914 0.097 0.000 3.012 555 V HA 0.446 4.735 4.120 0.281 0.000 0.307 555 V C -1.621 174.502 176.094 0.049 0.000 1.166 555 V CA -0.569 61.768 62.300 0.061 0.000 0.974 555 V CB 2.375 34.218 31.823 0.034 0.000 1.040 555 V HN 0.627 nan 8.190 nan 0.000 0.428 556 Q N 3.657 123.481 119.800 0.039 0.000 2.342 556 Q HA 0.565 5.074 4.340 0.281 0.000 0.267 556 Q C -0.220 175.793 176.000 0.023 0.000 1.038 556 Q CA -0.395 55.426 55.803 0.031 0.000 0.832 556 Q CB 1.950 30.706 28.738 0.030 0.000 1.323 556 Q HN 0.860 nan 8.270 nan 0.000 0.448 557 R N 0.000 120.512 120.500 0.020 0.000 2.786 557 R HA 0.000 4.509 4.340 0.281 0.000 0.208 557 R CA 0.000 56.109 56.100 0.015 0.000 0.921 557 R CB 0.000 30.309 30.300 0.015 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535