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 3hwb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.715 177.584 0.219 0.000 1.274 1 A CA 0.000 52.181 52.037 0.241 0.000 0.836 1 A CB 0.000 19.184 19.000 0.308 0.000 0.831 2 E N 1.916 122.208 120.200 0.154 0.000 2.159 2 E HA 0.331 4.681 4.350 0.000 0.000 0.272 2 E C 0.789 177.472 176.600 0.139 0.000 1.138 2 E CA 0.140 56.625 56.400 0.141 0.000 0.915 2 E CB 0.076 29.834 29.700 0.095 0.000 1.028 2 E HN 0.607 nan 8.360 nan 0.000 0.423 3 I N 2.367 123.040 120.570 0.172 0.000 3.854 3 I HA 0.254 4.424 4.170 0.000 0.000 0.312 3 I C -0.152 176.084 176.117 0.198 0.000 1.273 3 I CA -0.319 61.078 61.300 0.163 0.000 1.298 3 I CB 0.349 38.448 38.000 0.166 0.000 1.071 3 I HN 0.309 nan 8.210 nan 0.000 0.428 4 Y N 2.005 122.339 120.300 0.058 0.000 2.421 4 Y HA 0.608 5.161 4.550 0.005 0.000 0.339 4 Y C -1.366 174.560 175.900 0.043 0.000 0.996 4 Y CA -1.195 56.930 58.100 0.041 0.000 1.046 4 Y CB 1.532 40.010 38.460 0.030 0.000 1.226 4 Y HN 0.079 nan 8.280 nan 0.000 0.445 5 N N 4.802 123.239 118.700 -0.438 0.000 2.793 5 N HA 0.229 4.969 4.740 0.000 0.000 0.251 5 N C -2.156 173.115 175.510 -0.398 0.000 1.308 5 N CA -0.488 52.398 53.050 -0.274 0.000 0.781 5 N CB 0.725 39.152 38.487 -0.101 0.000 1.439 5 N HN 0.684 nan 8.380 nan 0.000 0.562 6 K N 1.937 122.079 120.400 -0.430 0.000 2.513 6 K HA 0.266 4.586 4.320 0.000 0.000 0.251 6 K C -1.111 175.452 176.600 -0.062 0.000 0.939 6 K CA -0.603 55.516 56.287 -0.280 0.000 0.793 6 K CB 0.901 33.152 32.500 -0.414 0.000 1.241 6 K HN 0.538 nan 8.250 nan 0.000 0.431 7 D N 2.752 123.134 120.400 -0.031 0.000 2.859 7 D HA -0.239 4.401 4.640 0.000 0.000 0.215 7 D C 0.674 176.998 176.300 0.041 0.000 1.253 7 D CA 1.508 55.515 54.000 0.013 0.000 0.673 7 D CB -1.310 39.503 40.800 0.022 0.000 0.941 7 D HN 0.969 nan 8.370 nan 0.000 0.394 8 G N 0.007 108.830 108.800 0.039 0.000 2.349 8 G HA2 -0.308 3.652 3.960 0.000 0.000 0.213 8 G HA3 -0.308 3.652 3.960 0.000 0.000 0.213 8 G C 0.085 175.034 174.900 0.081 0.000 1.044 8 G CA -0.066 45.070 45.100 0.059 0.000 0.633 8 G HN 0.848 nan 8.290 nan 0.000 0.506 9 N N 1.137 119.901 118.700 0.107 0.000 2.362 9 N HA 0.603 5.343 4.740 0.000 0.000 0.298 9 N C -0.513 175.106 175.510 0.181 0.000 1.048 9 N CA -0.437 52.704 53.050 0.152 0.000 0.858 9 N CB 0.987 39.583 38.487 0.182 0.000 1.218 9 N HN 0.684 nan 8.380 nan 0.000 0.488 10 K N 0.948 121.451 120.400 0.172 0.000 2.397 10 K HA 0.638 4.958 4.320 0.000 0.000 0.253 10 K C -1.436 175.290 176.600 0.210 0.000 0.932 10 K CA -0.893 55.502 56.287 0.179 0.000 0.795 10 K CB 1.600 34.164 32.500 0.107 0.000 1.159 10 K HN 0.108 nan 8.250 nan 0.000 0.424 11 V N 1.965 122.031 119.914 0.254 0.000 2.495 11 V HA 0.269 4.389 4.120 0.000 0.000 0.298 11 V C -0.774 175.455 176.094 0.225 0.000 1.031 11 V CA -0.633 61.799 62.300 0.220 0.000 0.871 11 V CB 1.553 33.471 31.823 0.158 0.000 0.988 11 V HN 0.938 nan 8.190 nan 0.000 0.432 12 D N 4.371 124.923 120.400 0.253 0.000 2.464 12 D HA 0.260 4.900 4.640 0.000 0.000 0.243 12 D C -0.967 175.548 176.300 0.358 0.000 1.104 12 D CA -0.461 53.701 54.000 0.270 0.000 0.883 12 D CB 1.793 42.727 40.800 0.224 0.000 1.050 12 D HN 0.423 nan 8.370 nan 0.000 0.524 13 L N 6.221 127.638 121.223 0.325 0.000 2.315 13 L HA 0.248 4.588 4.340 0.000 0.000 0.283 13 L C -1.031 176.044 176.870 0.343 0.000 1.089 13 L CA -0.159 54.877 54.840 0.327 0.000 0.833 13 L CB -0.051 42.201 42.059 0.322 0.000 1.170 13 L HN 0.257 nan 8.230 nan 0.000 0.442 14 Y N 3.048 123.365 120.300 0.028 0.000 2.630 14 Y HA 1.020 5.570 4.550 -0.001 0.000 0.337 14 Y C 0.065 175.561 175.900 -0.672 0.000 1.051 14 Y CA -0.844 56.993 58.100 -0.438 0.000 1.121 14 Y CB 1.664 39.961 38.460 -0.272 0.000 1.299 14 Y HN 0.716 nan 8.280 nan 0.000 0.498 15 G N 0.925 109.120 108.800 -1.008 0.000 2.355 15 G HA2 0.490 4.450 3.960 0.000 0.000 0.296 15 G HA3 0.490 4.450 3.960 0.000 0.000 0.296 15 G C -2.409 172.266 174.900 -0.374 0.000 1.507 15 G CA -1.290 43.483 45.100 -0.544 0.000 0.823 15 G HN 1.000 nan 8.290 nan 0.000 0.569 16 K N -0.848 119.531 120.400 -0.036 0.000 2.523 16 K HA 0.815 5.135 4.320 0.000 0.000 0.257 16 K C -0.781 175.866 176.600 0.079 0.000 0.932 16 K CA -0.885 55.423 56.287 0.034 0.000 0.812 16 K CB 2.592 35.092 32.500 0.000 0.000 1.326 16 K HN 1.273 nan 8.250 nan 0.000 0.433 17 A N 2.564 125.459 122.820 0.125 0.000 2.258 17 A HA 0.523 4.843 4.320 0.000 0.000 0.316 17 A C -0.773 176.785 177.584 -0.044 0.000 1.279 17 A CA -0.766 51.302 52.037 0.052 0.000 0.876 17 A CB 0.835 19.910 19.000 0.125 0.000 1.170 17 A HN 0.441 nan 8.150 nan 0.000 0.520 18 V N 2.989 122.755 119.914 -0.247 0.000 2.313 18 V HA 0.454 4.574 4.120 0.000 0.000 0.278 18 V C 0.979 176.954 176.094 -0.199 0.000 1.017 18 V CA -0.201 61.919 62.300 -0.301 0.000 0.823 18 V CB 1.340 32.743 31.823 -0.701 0.000 1.010 18 V HN 1.031 nan 8.190 nan 0.000 0.443 19 G N 5.206 113.956 108.800 -0.083 0.000 2.716 19 G HA2 0.423 4.383 3.960 0.000 0.000 0.296 19 G HA3 0.423 4.383 3.960 0.000 0.000 0.296 19 G C -0.695 174.198 174.900 -0.011 0.000 0.811 19 G CA -0.016 45.064 45.100 -0.034 0.000 1.758 19 G HN 0.503 nan 8.290 nan 0.000 0.512 20 L N 2.113 123.353 121.223 0.028 0.000 2.329 20 L HA 0.741 5.081 4.340 0.000 0.000 0.279 20 L C -0.744 176.219 176.870 0.155 0.000 1.014 20 L CA -1.159 53.746 54.840 0.108 0.000 0.814 20 L CB 1.981 44.156 42.059 0.194 0.000 1.257 20 L HN 0.525 nan 8.230 nan 0.000 0.424 21 H N 2.706 121.838 119.070 0.103 0.000 2.806 21 H HA 0.568 5.124 4.556 -0.000 0.000 0.367 21 H C -1.703 173.709 175.328 0.140 0.000 1.136 21 H CA -0.421 55.629 56.048 0.004 0.000 1.178 21 H CB 1.267 30.928 29.762 -0.168 0.000 1.718 21 H HN 0.493 nan 8.280 nan 0.000 0.540 22 Y N 3.739 123.699 120.300 -0.567 0.000 2.360 22 Y HA 0.348 4.898 4.550 -0.000 0.000 0.337 22 Y C -0.934 174.731 175.900 -0.392 0.000 1.039 22 Y CA -1.068 56.883 58.100 -0.249 0.000 1.109 22 Y CB 0.791 39.188 38.460 -0.106 0.000 1.201 22 Y HN 0.496 nan 8.280 nan 0.000 0.458 23 F N 1.581 121.685 119.950 0.256 0.000 2.449 23 F HA 0.647 5.173 4.527 -0.000 0.000 0.342 23 F C 0.180 176.072 175.800 0.154 0.000 1.127 23 F CA -0.292 57.834 58.000 0.210 0.000 0.975 23 F CB 1.747 40.858 39.000 0.185 0.000 1.146 23 F HN 0.282 nan 8.300 nan 0.000 0.444 24 S N 1.531 117.400 115.700 0.283 0.000 2.638 24 S HA 0.379 4.849 4.470 0.000 0.000 0.274 24 S C -1.111 173.584 174.600 0.157 0.000 1.157 24 S CA -1.154 57.163 58.200 0.195 0.000 0.826 24 S CB 2.190 65.481 63.200 0.152 0.000 1.139 24 S HN 0.515 nan 8.310 nan 0.000 0.474 25 K N 0.756 121.229 120.400 0.122 0.000 2.270 25 K HA 0.482 4.802 4.320 0.000 0.000 0.276 25 K C 0.771 177.418 176.600 0.079 0.000 1.023 25 K CA 0.988 57.333 56.287 0.096 0.000 0.955 25 K CB 0.108 32.657 32.500 0.081 0.000 0.975 25 K HN 0.921 nan 8.250 nan 0.000 0.471 26 G N 2.947 111.789 108.800 0.070 0.000 2.593 26 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 26 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 26 G C 0.120 175.053 174.900 0.056 0.000 1.312 26 G CA -0.074 45.059 45.100 0.055 0.000 0.896 26 G HN 0.740 nan 8.290 nan 0.000 0.574 27 N N 2.257 120.981 118.700 0.040 0.000 2.398 27 N HA 0.326 5.066 4.740 0.000 0.000 0.188 27 N C 1.212 176.738 175.510 0.026 0.000 1.122 27 N CA 1.693 54.763 53.050 0.033 0.000 0.866 27 N CB 0.198 38.698 38.487 0.022 0.000 0.970 27 N HN 2.098 nan 8.380 nan 0.000 0.462 28 G N 1.365 110.184 108.800 0.032 0.000 2.884 28 G HA2 -0.175 3.785 3.960 0.000 0.000 0.261 28 G HA3 -0.175 3.785 3.960 0.000 0.000 0.261 28 G C 0.085 174.990 174.900 0.009 0.000 1.025 28 G CA 0.094 45.211 45.100 0.028 0.000 1.228 28 G HN 0.379 nan 8.290 nan 0.000 0.558 29 E N 0.291 120.496 120.200 0.009 0.000 2.662 29 E HA 0.035 4.385 4.350 0.000 0.000 0.205 29 E C 1.100 177.691 176.600 -0.015 0.000 1.003 29 E CA 0.142 56.535 56.400 -0.011 0.000 1.685 29 E CB 0.228 29.918 29.700 -0.016 0.000 2.386 29 E HN 0.283 nan 8.360 nan 0.000 1.092 30 N N 0.918 119.619 118.700 0.002 0.000 2.389 30 N HA 0.126 4.866 4.740 0.000 0.000 0.260 30 N C -1.061 174.465 175.510 0.027 0.000 1.191 30 N CA 0.029 53.081 53.050 0.003 0.000 0.885 30 N CB 0.881 39.370 38.487 0.005 0.000 1.162 30 N HN 0.152 nan 8.380 nan 0.000 0.512 31 S N -1.670 114.050 115.700 0.034 0.000 2.786 31 S HA 0.225 4.695 4.470 0.000 0.000 0.307 31 S C 0.845 175.480 174.600 0.057 0.000 1.121 31 S CA -0.676 57.559 58.200 0.058 0.000 0.975 31 S CB 0.650 63.895 63.200 0.076 0.000 1.220 31 S HN 0.186 nan 8.310 nan 0.000 0.550 32 Y N 0.905 121.153 120.300 -0.087 0.000 2.184 32 Y HA 0.237 4.787 4.550 -0.000 0.000 0.290 32 Y C 1.979 177.809 175.900 -0.117 0.000 1.129 32 Y CA 2.004 60.007 58.100 -0.161 0.000 1.144 32 Y CB -0.792 37.459 38.460 -0.348 0.000 0.995 32 Y HN 0.766 nan 8.280 nan 0.000 0.513 33 G N -1.210 107.505 108.800 -0.143 0.000 3.079 33 G HA2 0.450 4.410 3.960 0.000 0.000 0.233 33 G HA3 0.450 4.410 3.960 0.000 0.000 0.233 33 G C 0.356 175.426 174.900 0.283 0.000 1.062 33 G CA 0.328 45.459 45.100 0.052 0.000 0.809 33 G HN 0.891 nan 8.290 nan 0.000 0.535 34 G N -0.216 108.697 108.800 0.189 0.000 2.549 34 G HA2 -0.080 3.880 3.960 0.000 0.000 0.404 34 G HA3 -0.080 3.880 3.960 0.000 0.000 0.404 34 G C -1.194 173.821 174.900 0.192 0.000 1.292 34 G CA -0.202 44.983 45.100 0.142 0.000 0.935 34 G HN 0.657 nan 8.290 nan 0.000 0.512 35 N N 0.237 118.980 118.700 0.072 0.000 2.336 35 N HA 0.636 5.376 4.740 0.000 0.000 0.290 35 N C 0.147 175.590 175.510 -0.111 0.000 1.058 35 N CA 0.763 53.828 53.050 0.025 0.000 0.865 35 N CB 1.807 40.326 38.487 0.054 0.000 1.581 35 N HN 2.404 nan 8.380 nan 0.000 0.480 36 G N 2.085 110.696 108.800 -0.315 0.000 2.298 36 G HA2 -0.110 3.850 3.960 0.000 0.000 0.309 36 G HA3 -0.110 3.850 3.960 0.000 0.000 0.309 36 G C -1.710 172.707 174.900 -0.805 0.000 1.279 36 G CA -0.805 44.026 45.100 -0.448 0.000 1.042 36 G HN 0.614 nan 8.290 nan 0.000 0.480 37 D N 0.403 120.557 120.400 -0.409 0.000 2.312 37 D HA 0.585 5.225 4.640 0.000 0.000 0.252 37 D C 1.046 177.205 176.300 -0.234 0.000 1.150 37 D CA -0.111 53.748 54.000 -0.235 0.000 0.870 37 D CB 0.539 41.331 40.800 -0.013 0.000 1.153 37 D HN 0.279 nan 8.370 nan 0.000 0.457 38 M N 2.824 122.293 119.600 -0.218 0.000 2.911 38 M HA 0.111 4.591 4.480 0.000 0.000 0.381 38 M C -0.286 176.031 176.300 0.029 0.000 1.287 38 M CA -0.337 54.835 55.300 -0.213 0.000 0.858 38 M CB -0.034 32.219 32.600 -0.579 0.000 1.385 38 M HN 0.226 nan 8.290 nan 0.000 0.504 39 T N 2.474 117.052 114.554 0.041 0.000 2.853 39 T HA 0.282 4.632 4.350 0.000 0.000 0.298 39 T C -0.454 174.334 174.700 0.148 0.000 0.978 39 T CA 0.479 62.617 62.100 0.064 0.000 1.152 39 T CB -0.050 68.837 68.868 0.031 0.000 0.914 39 T HN 0.401 nan 8.240 nan 0.000 0.539 40 Y N 0.402 120.724 120.300 0.036 0.000 2.588 40 Y HA 0.806 5.357 4.550 0.000 0.000 0.343 40 Y C -0.845 175.114 175.900 0.099 0.000 1.065 40 Y CA -1.882 56.254 58.100 0.059 0.000 1.038 40 Y CB 1.038 39.515 38.460 0.027 0.000 1.297 40 Y HN 0.683 nan 8.280 nan 0.000 0.467 41 A N 2.746 125.718 122.820 0.254 0.000 2.435 41 A HA 0.913 5.233 4.320 0.000 0.000 0.304 41 A C -1.123 176.673 177.584 0.353 0.000 1.064 41 A CA -1.183 50.975 52.037 0.202 0.000 0.727 41 A CB 1.615 20.715 19.000 0.166 0.000 1.284 41 A HN 0.692 nan 8.150 nan 0.000 0.415 42 R N 0.155 120.811 120.500 0.260 0.000 2.711 42 R HA 0.771 5.111 4.340 0.000 0.000 0.284 42 R C -1.860 174.541 176.300 0.168 0.000 0.968 42 R CA -0.741 55.494 56.100 0.226 0.000 0.924 42 R CB 1.717 32.108 30.300 0.151 0.000 1.162 42 R HN 0.657 nan 8.270 nan 0.000 0.465 43 L N -0.167 121.122 121.223 0.110 0.000 2.526 43 L HA 0.741 5.081 4.340 0.000 0.000 0.263 43 L C -0.931 175.731 176.870 -0.346 0.000 0.943 43 L CA 0.063 54.911 54.840 0.013 0.000 0.859 43 L CB 2.389 44.633 42.059 0.308 0.000 1.313 43 L HN 0.807 nan 8.230 nan 0.000 0.406 44 G N 2.613 111.099 108.800 -0.523 0.000 2.466 44 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 44 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 44 G C -1.967 172.607 174.900 -0.544 0.000 1.460 44 G CA -0.417 44.285 45.100 -0.662 0.000 0.791 44 G HN 0.743 nan 8.290 nan 0.000 0.505 45 F N -0.766 119.148 119.950 -0.060 0.000 2.546 45 F HA 0.889 5.416 4.527 0.000 0.000 0.320 45 F C -0.221 175.743 175.800 0.272 0.000 1.076 45 F CA -1.519 56.550 58.000 0.114 0.000 0.928 45 F CB 2.571 41.671 39.000 0.165 0.000 1.189 45 F HN 0.441 nan 8.300 nan 0.000 0.465 46 K N 2.552 123.251 120.400 0.498 0.000 2.579 46 K HA 0.513 4.833 4.320 0.000 0.000 0.225 46 K C -0.494 176.288 176.600 0.303 0.000 0.992 46 K CA -0.449 56.031 56.287 0.322 0.000 1.018 46 K CB 0.899 33.532 32.500 0.221 0.000 1.249 46 K HN 1.096 nan 8.250 nan 0.000 0.489 47 G N 2.101 111.108 108.800 0.345 0.000 2.412 47 G HA2 0.325 4.285 3.960 0.000 0.000 0.318 47 G HA3 0.325 4.285 3.960 0.000 0.000 0.318 47 G C -1.212 173.823 174.900 0.226 0.000 1.146 47 G CA -0.270 44.992 45.100 0.271 0.000 0.882 47 G HN 0.585 nan 8.290 nan 0.000 0.501 48 E N -0.462 119.852 120.200 0.191 0.000 2.321 48 E HA 0.479 4.829 4.350 0.000 0.000 0.281 48 E C -1.570 175.124 176.600 0.156 0.000 0.910 48 E CA -0.622 55.892 56.400 0.188 0.000 0.770 48 E CB 2.308 32.098 29.700 0.151 0.000 1.225 48 E HN 0.458 nan 8.360 nan 0.000 0.417 49 T N 2.844 117.491 114.554 0.155 0.000 2.886 49 T HA 0.267 4.617 4.350 0.000 0.000 0.292 49 T C -1.112 173.660 174.700 0.121 0.000 1.012 49 T CA -0.513 61.662 62.100 0.125 0.000 0.982 49 T CB 1.450 70.383 68.868 0.110 0.000 1.018 49 T HN 0.431 nan 8.240 nan 0.000 0.451 50 Q N 4.588 124.448 119.800 0.101 0.000 2.344 50 Q HA 0.299 4.639 4.340 0.000 0.000 0.253 50 Q C 1.020 177.074 176.000 0.089 0.000 1.050 50 Q CA -0.229 55.631 55.803 0.094 0.000 0.912 50 Q CB 0.977 29.760 28.738 0.075 0.000 1.258 50 Q HN 0.719 nan 8.270 nan 0.000 0.443 51 I N 1.900 122.530 120.570 0.100 0.000 2.233 51 I HA -0.273 3.897 4.170 0.000 0.000 0.243 51 I C 0.858 177.025 176.117 0.083 0.000 1.093 51 I CA 1.280 62.633 61.300 0.089 0.000 1.380 51 I CB -0.068 37.989 38.000 0.095 0.000 1.067 51 I HN 0.666 nan 8.210 nan 0.000 0.413 52 N N -2.417 116.340 118.700 0.095 0.000 3.664 52 N HA 0.070 4.810 4.740 0.000 0.000 0.334 52 N C 0.688 176.246 175.510 0.080 0.000 1.536 52 N CA -0.009 53.092 53.050 0.085 0.000 0.649 52 N CB 0.231 38.775 38.487 0.095 0.000 3.017 52 N HN -0.224 nan 8.380 nan 0.000 0.574 53 S N -1.142 114.603 115.700 0.075 0.000 2.355 53 S HA -0.099 4.371 4.470 0.000 0.000 0.222 53 S C -0.125 174.505 174.600 0.050 0.000 1.031 53 S CA 1.920 60.153 58.200 0.056 0.000 0.993 53 S CB -0.936 62.293 63.200 0.048 0.000 0.859 53 S HN 0.753 nan 8.310 nan 0.000 0.453 54 D N -0.053 120.384 120.400 0.062 0.000 2.740 54 D HA 0.377 5.017 4.640 0.000 0.000 0.301 54 D C -0.654 175.694 176.300 0.081 0.000 1.408 54 D CA -0.448 53.561 54.000 0.014 0.000 0.808 54 D CB 0.164 40.911 40.800 -0.088 0.000 1.128 54 D HN 0.294 nan 8.370 nan 0.000 0.465 55 L N 0.307 121.642 121.223 0.187 0.000 2.410 55 L HA 0.728 5.068 4.340 0.000 0.000 0.270 55 L C -1.370 175.620 176.870 0.200 0.000 0.983 55 L CA 0.013 55.027 54.840 0.291 0.000 0.822 55 L CB 2.386 44.653 42.059 0.346 0.000 1.285 55 L HN 0.049 nan 8.230 nan 0.000 0.409 56 T N 3.371 118.056 114.554 0.219 0.000 2.881 56 T HA 0.769 5.119 4.350 0.000 0.000 0.290 56 T C -0.215 174.628 174.700 0.239 0.000 1.000 56 T CA -0.471 61.754 62.100 0.208 0.000 0.978 56 T CB 1.624 70.615 68.868 0.205 0.000 0.997 56 T HN 0.865 nan 8.240 nan 0.000 0.443 57 G N 2.073 110.988 108.800 0.192 0.000 2.415 57 G HA2 0.694 4.654 3.960 0.000 0.000 0.327 57 G HA3 0.694 4.654 3.960 0.000 0.000 0.327 57 G C -1.348 173.670 174.900 0.197 0.000 1.182 57 G CA -0.784 44.391 45.100 0.125 0.000 0.924 57 G HN 0.723 nan 8.290 nan 0.000 0.470 58 Y N -0.458 119.906 120.300 0.107 0.000 2.588 58 Y HA 0.847 5.397 4.550 -0.000 0.000 0.343 58 Y C -0.035 175.900 175.900 0.059 0.000 1.065 58 Y CA -1.684 56.471 58.100 0.091 0.000 1.038 58 Y CB 1.777 40.296 38.460 0.098 0.000 1.297 58 Y HN 0.838 nan 8.280 nan 0.000 0.467 59 G N 1.389 110.306 108.800 0.196 0.000 2.753 59 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 59 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 59 G C -2.482 172.396 174.900 -0.037 0.000 1.430 59 G CA -0.875 44.244 45.100 0.031 0.000 1.040 59 G HN 0.793 nan 8.290 nan 0.000 0.530 60 Q N 0.601 120.125 119.800 -0.461 0.000 2.331 60 Q HA 0.580 4.920 4.340 0.000 0.000 0.272 60 Q C -1.995 173.683 176.000 -0.535 0.000 1.062 60 Q CA -0.995 54.487 55.803 -0.535 0.000 0.806 60 Q CB 2.855 31.221 28.738 -0.619 0.000 1.312 60 Q HN 0.620 nan 8.270 nan 0.000 0.431 61 W N 3.257 124.023 121.300 -0.888 0.000 2.998 61 W HA 0.542 5.202 4.660 -0.001 0.000 0.335 61 W C -1.703 174.558 176.519 -0.429 0.000 1.110 61 W CA -0.357 56.592 57.345 -0.661 0.000 1.230 61 W CB 1.586 30.558 29.460 -0.814 0.000 1.405 61 W HN 0.634 nan 8.180 nan 0.000 0.493 62 E N 4.405 123.988 120.200 -1.029 0.000 2.308 62 E HA 0.343 4.693 4.350 0.000 0.000 0.275 62 E C -2.272 173.701 176.600 -1.045 0.000 0.890 62 E CA -0.875 54.960 56.400 -0.941 0.000 0.754 62 E CB 2.239 31.740 29.700 -0.331 0.000 1.207 62 E HN 0.516 nan 8.360 nan 0.000 0.426 63 Y N 2.668 122.336 120.300 -1.054 0.000 2.512 63 Y HA 0.413 4.963 4.550 -0.000 0.000 0.348 63 Y C -1.033 174.573 175.900 -0.490 0.000 0.990 63 Y CA -0.918 56.726 58.100 -0.760 0.000 1.033 63 Y CB 1.769 39.752 38.460 -0.795 0.000 1.259 63 Y HN 0.532 nan 8.280 nan 0.000 0.461 64 N N 4.050 122.332 118.700 -0.696 0.000 2.501 64 N HA 0.313 5.053 4.740 0.000 0.000 0.245 64 N C -1.946 173.393 175.510 -0.285 0.000 0.974 64 N CA -0.206 52.634 53.050 -0.351 0.000 0.941 64 N CB 0.183 38.458 38.487 -0.352 0.000 1.122 64 N HN 0.373 nan 8.380 nan 0.000 0.507 65 F N 1.237 121.302 119.950 0.190 0.000 2.394 65 F HA 0.394 4.921 4.527 -0.000 0.000 0.340 65 F C 0.765 176.658 175.800 0.155 0.000 1.105 65 F CA -0.498 57.632 58.000 0.217 0.000 1.124 65 F CB 1.276 40.401 39.000 0.209 0.000 1.145 65 F HN 0.188 nan 8.300 nan 0.000 0.505 66 Q N 1.630 121.605 119.800 0.291 0.000 2.271 66 Q HA 0.330 4.670 4.340 0.000 0.000 0.258 66 Q C 0.711 176.813 176.000 0.169 0.000 0.936 66 Q CA -0.207 55.712 55.803 0.194 0.000 0.909 66 Q CB 1.844 30.640 28.738 0.096 0.000 1.253 66 Q HN 0.963 nan 8.270 nan 0.000 0.440 67 G N 1.991 110.875 108.800 0.139 0.000 3.126 67 G HA2 -0.098 3.862 3.960 0.000 0.000 0.224 67 G HA3 -0.098 3.862 3.960 0.000 0.000 0.224 67 G C 0.683 175.617 174.900 0.056 0.000 1.142 67 G CA -0.105 45.048 45.100 0.088 0.000 0.759 67 G HN 0.575 nan 8.290 nan 0.000 0.550 68 N N 0.283 119.012 118.700 0.049 0.000 2.336 68 N HA 0.030 4.770 4.740 0.000 0.000 0.189 68 N C -0.144 175.373 175.510 0.012 0.000 1.113 68 N CA -0.217 52.843 53.050 0.017 0.000 0.858 68 N CB -0.037 38.441 38.487 -0.015 0.000 0.970 68 N HN 0.023 nan 8.380 nan 0.000 0.471 69 N N 0.877 119.594 118.700 0.028 0.000 2.473 69 N HA 0.126 4.866 4.740 0.000 0.000 0.291 69 N C -0.135 175.391 175.510 0.028 0.000 1.083 69 N CA -0.235 52.830 53.050 0.024 0.000 0.951 69 N CB 1.898 40.405 38.487 0.033 0.000 1.164 69 N HN 0.281 nan 8.380 nan 0.000 0.480 70 S N 0.383 116.095 115.700 0.020 0.000 2.624 70 S HA 0.155 4.625 4.470 0.000 0.000 0.263 70 S C 0.769 175.382 174.600 0.023 0.000 1.287 70 S CA -0.424 57.787 58.200 0.018 0.000 0.990 70 S CB 0.977 64.184 63.200 0.012 0.000 0.950 70 S HN 0.510 nan 8.310 nan 0.000 0.561 71 E N 0.367 120.578 120.200 0.019 0.000 2.502 71 E HA 0.113 4.463 4.350 0.000 0.000 0.194 71 E C 1.306 177.917 176.600 0.017 0.000 1.062 71 E CA 0.175 56.587 56.400 0.020 0.000 0.867 71 E CB -0.249 29.460 29.700 0.014 0.000 0.888 71 E HN 0.745 nan 8.360 nan 0.000 0.510 72 G N 0.928 109.737 108.800 0.015 0.000 3.022 72 G HA2 0.151 4.111 3.960 0.000 0.000 0.157 72 G HA3 0.151 4.111 3.960 0.000 0.000 0.157 72 G C 1.030 175.938 174.900 0.014 0.000 1.691 72 G CA 0.348 45.455 45.100 0.012 0.000 1.079 72 G HN 0.207 nan 8.290 nan 0.000 0.549 73 A N -0.232 122.594 122.820 0.011 0.000 2.132 73 A HA 0.148 4.468 4.320 0.000 0.000 0.213 73 A C 1.484 179.075 177.584 0.012 0.000 1.154 73 A CA 1.562 53.605 52.037 0.011 0.000 0.753 73 A CB -0.102 18.902 19.000 0.007 0.000 0.826 73 A HN 0.544 nan 8.150 nan 0.000 0.469 74 D N -0.310 120.097 120.400 0.011 0.000 2.561 74 D HA 0.382 5.022 4.640 0.000 0.000 0.232 74 D C 1.042 177.354 176.300 0.019 0.000 1.198 74 D CA 0.578 54.584 54.000 0.010 0.000 0.826 74 D CB 0.212 41.014 40.800 0.002 0.000 0.992 74 D HN 0.233 nan 8.370 nan 0.000 0.490 75 A N 0.536 123.373 122.820 0.030 0.000 1.968 75 A HA -0.126 4.194 4.320 0.000 0.000 0.217 75 A C 1.954 179.577 177.584 0.065 0.000 1.169 75 A CA 0.733 52.799 52.037 0.048 0.000 0.638 75 A CB -0.062 18.969 19.000 0.051 0.000 0.812 75 A HN 0.079 nan 8.150 nan 0.000 0.446 76 Q N 0.761 120.594 119.800 0.055 0.000 2.247 76 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 76 Q C -0.413 175.605 176.000 0.030 0.000 0.896 76 Q CA 0.208 56.049 55.803 0.063 0.000 0.950 76 Q CB -0.363 28.410 28.738 0.059 0.000 1.054 76 Q HN 0.503 nan 8.270 nan 0.000 0.482 77 T N 0.188 114.753 114.554 0.017 0.000 2.814 77 T HA 0.336 4.686 4.350 0.000 0.000 0.297 77 T C 1.127 175.813 174.700 -0.024 0.000 0.956 77 T CA 0.592 62.686 62.100 -0.011 0.000 1.123 77 T CB 0.998 69.857 68.868 -0.015 0.000 0.902 77 T HN 0.518 nan 8.240 nan 0.000 0.528 78 G N 3.426 112.191 108.800 -0.059 0.000 2.168 78 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 78 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 78 G C 0.020 174.844 174.900 -0.128 0.000 0.977 78 G CA -0.538 44.505 45.100 -0.096 0.000 0.659 78 G HN 0.664 nan 8.290 nan 0.000 0.533 79 N N 1.430 120.070 118.700 -0.101 0.000 2.419 79 N HA 0.559 5.299 4.740 0.000 0.000 0.264 79 N C 0.206 175.518 175.510 -0.329 0.000 1.031 79 N CA 0.068 53.022 53.050 -0.159 0.000 0.951 79 N CB 1.399 39.929 38.487 0.071 0.000 1.101 79 N HN 0.748 nan 8.380 nan 0.000 0.488 80 K N -0.497 119.429 120.400 -0.790 0.000 2.579 80 K HA 0.377 4.697 4.320 0.000 0.000 0.284 80 K C -1.243 174.622 176.600 -1.226 0.000 0.990 80 K CA -0.642 55.188 56.287 -0.761 0.000 0.880 80 K CB 0.458 32.710 32.500 -0.413 0.000 1.488 80 K HN 0.132 nan 8.250 nan 0.000 0.425 81 T N 2.273 116.461 114.554 -0.610 0.000 2.729 81 T HA 0.260 4.610 4.350 0.000 0.000 0.296 81 T C 1.137 175.630 174.700 -0.344 0.000 0.928 81 T CA -0.384 61.503 62.100 -0.355 0.000 1.045 81 T CB 0.825 69.744 68.868 0.085 0.000 0.902 81 T HN 0.436 nan 8.240 nan 0.000 0.500 82 R N 2.244 122.499 120.500 -0.408 0.000 2.055 82 R HA 0.225 4.565 4.340 0.000 0.000 0.226 82 R C 0.221 176.357 176.300 -0.274 0.000 1.135 82 R CA 0.824 56.719 56.100 -0.342 0.000 0.959 82 R CB 0.082 30.190 30.300 -0.321 0.000 0.854 82 R HN 0.454 nan 8.270 nan 0.000 0.431 83 L N -0.854 120.236 121.223 -0.222 0.000 2.401 83 L HA 0.619 4.959 4.340 0.000 0.000 0.266 83 L C -1.235 175.646 176.870 0.018 0.000 0.991 83 L CA -0.929 53.880 54.840 -0.052 0.000 0.818 83 L CB 2.422 44.529 42.059 0.080 0.000 1.321 83 L HN 0.008 nan 8.230 nan 0.000 0.413 84 A N 3.461 126.379 122.820 0.163 0.000 2.686 84 A HA 0.649 4.969 4.320 0.000 0.000 0.299 84 A C -1.199 176.497 177.584 0.187 0.000 1.151 84 A CA -0.339 51.799 52.037 0.169 0.000 0.851 84 A CB 0.215 19.344 19.000 0.215 0.000 1.448 84 A HN 0.593 nan 8.150 nan 0.000 0.404 85 F N -0.330 119.630 119.950 0.016 0.000 2.645 85 F HA 0.943 5.470 4.527 0.001 0.000 0.310 85 F C -0.353 175.471 175.800 0.040 0.000 1.102 85 F CA -0.888 57.107 58.000 -0.008 0.000 0.952 85 F CB 1.397 40.378 39.000 -0.032 0.000 1.326 85 F HN 0.779 nan 8.300 nan 0.000 0.456 86 A N 1.110 124.006 122.820 0.126 0.000 2.393 86 A HA 0.962 5.282 4.320 0.000 0.000 0.306 86 A C -0.630 176.895 177.584 -0.099 0.000 1.050 86 A CA -0.304 51.722 52.037 -0.019 0.000 0.724 86 A CB 1.304 20.302 19.000 -0.004 0.000 1.248 86 A HN 1.806 nan 8.150 nan 0.000 0.424 87 G N -0.084 108.409 108.800 -0.513 0.000 2.684 87 G HA2 0.615 4.575 3.960 0.000 0.000 0.290 87 G HA3 0.615 4.575 3.960 0.000 0.000 0.290 87 G C -1.766 172.613 174.900 -0.868 0.000 1.425 87 G CA -0.627 44.037 45.100 -0.726 0.000 0.822 87 G HN 0.733 nan 8.290 nan 0.000 0.482 88 L N 0.559 121.630 121.223 -0.253 0.000 2.362 88 L HA 0.580 4.920 4.340 0.000 0.000 0.275 88 L C -0.088 176.964 176.870 0.302 0.000 0.998 88 L CA -0.773 54.096 54.840 0.047 0.000 0.820 88 L CB 2.398 44.539 42.059 0.136 0.000 1.270 88 L HN 0.403 nan 8.230 nan 0.000 0.415 89 K N 2.561 123.193 120.400 0.387 0.000 2.244 89 K HA 0.373 4.693 4.320 0.000 0.000 0.260 89 K C -1.873 174.928 176.600 0.335 0.000 0.951 89 K CA -0.614 55.890 56.287 0.362 0.000 0.826 89 K CB 1.522 34.217 32.500 0.325 0.000 1.108 89 K HN 0.473 nan 8.250 nan 0.000 0.433 90 Y N 4.684 125.077 120.300 0.155 0.000 2.426 90 Y HA 0.356 4.906 4.550 -0.000 0.000 0.325 90 Y C 0.192 176.157 175.900 0.108 0.000 0.989 90 Y CA 0.250 58.427 58.100 0.127 0.000 1.284 90 Y CB 0.555 39.095 38.460 0.132 0.000 1.104 90 Y HN 0.987 nan 8.280 nan 0.000 0.481 91 A N 3.637 126.313 122.820 -0.241 0.000 5.395 91 A HA -0.330 3.990 4.320 0.000 0.000 0.332 91 A C 0.417 177.933 177.584 -0.113 0.000 1.754 91 A CA 2.010 53.892 52.037 -0.259 0.000 0.716 91 A CB -1.493 17.207 19.000 -0.501 0.000 1.411 91 A HN 0.704 nan 8.150 nan 0.000 0.398 92 D N -0.304 120.042 120.400 -0.091 0.000 3.058 92 D HA 0.439 5.079 4.640 0.000 0.000 0.272 92 D C 0.786 177.148 176.300 0.104 0.000 1.350 92 D CA 0.643 54.642 54.000 -0.001 0.000 0.863 92 D CB 0.462 41.279 40.800 0.029 0.000 1.064 92 D HN 0.318 nan 8.370 nan 0.000 0.488 93 V N -0.914 119.072 119.914 0.121 0.000 3.151 93 V HA 0.457 4.577 4.120 0.000 0.000 0.241 93 V C 1.162 177.382 176.094 0.210 0.000 1.173 93 V CA 0.526 63.023 62.300 0.329 0.000 1.154 93 V CB 0.714 32.777 31.823 0.400 0.000 0.898 93 V HN 0.441 nan 8.190 nan 0.000 0.473 94 G N 0.447 109.302 108.800 0.092 0.000 2.369 94 G HA2 0.317 4.277 3.960 0.000 0.000 0.307 94 G HA3 0.317 4.277 3.960 0.000 0.000 0.307 94 G C -0.831 174.113 174.900 0.073 0.000 1.327 94 G CA -0.124 44.921 45.100 -0.092 0.000 0.963 94 G HN 0.718 nan 8.290 nan 0.000 0.590 95 S N -1.099 114.583 115.700 -0.031 0.000 2.500 95 S HA 0.806 5.276 4.470 0.000 0.000 0.301 95 S C -1.107 173.680 174.600 0.312 0.000 1.092 95 S CA -0.702 57.618 58.200 0.200 0.000 1.030 95 S CB 2.083 65.392 63.200 0.182 0.000 1.031 95 S HN 1.812 nan 8.310 nan 0.000 0.483 96 F N 2.594 122.703 119.950 0.265 0.000 2.493 96 F HA 0.672 5.199 4.527 -0.000 0.000 0.329 96 F C -1.468 174.468 175.800 0.226 0.000 1.126 96 F CA -0.681 57.483 58.000 0.273 0.000 0.937 96 F CB 1.445 40.613 39.000 0.279 0.000 1.146 96 F HN 0.844 nan 8.300 nan 0.000 0.442 97 D N 3.925 124.024 120.400 -0.501 0.000 2.732 97 D HA 0.400 5.040 4.640 0.000 0.000 0.229 97 D C -2.004 174.047 176.300 -0.415 0.000 1.152 97 D CA -0.571 53.206 54.000 -0.372 0.000 0.854 97 D CB 1.944 42.821 40.800 0.129 0.000 1.590 97 D HN 0.466 nan 8.370 nan 0.000 0.468 98 Y N 0.610 120.719 120.300 -0.319 0.000 2.492 98 Y HA 0.688 5.238 4.550 -0.000 0.000 0.346 98 Y C 0.244 176.164 175.900 0.034 0.000 0.997 98 Y CA 0.409 58.417 58.100 -0.154 0.000 1.025 98 Y CB 1.933 40.316 38.460 -0.129 0.000 1.263 98 Y HN 0.962 nan 8.280 nan 0.000 0.454 99 G N 4.106 112.432 108.800 -0.790 0.000 2.292 99 G HA2 0.016 3.976 3.960 0.000 0.000 0.194 99 G HA3 0.016 3.976 3.960 0.000 0.000 0.194 99 G C -1.646 173.047 174.900 -0.345 0.000 1.329 99 G CA -0.995 43.800 45.100 -0.509 0.000 1.100 99 G HN 0.744 nan 8.290 nan 0.000 0.470 100 R N 1.043 121.471 120.500 -0.120 0.000 2.202 100 R HA 0.609 4.949 4.340 0.000 0.000 0.334 100 R C -0.660 175.586 176.300 -0.091 0.000 1.036 100 R CA -0.369 55.660 56.100 -0.119 0.000 0.878 100 R CB 0.341 30.591 30.300 -0.084 0.000 1.067 100 R HN 0.580 nan 8.270 nan 0.000 0.457 101 N N 2.631 121.194 118.700 -0.228 0.000 2.825 101 N HA 0.177 4.917 4.740 0.000 0.000 0.253 101 N C -1.577 173.763 175.510 -0.283 0.000 1.426 101 N CA -0.682 52.182 53.050 -0.310 0.000 0.851 101 N CB 0.772 38.955 38.487 -0.507 0.000 1.470 101 N HN 0.318 nan 8.380 nan 0.000 0.517 102 Y N 0.286 120.434 120.300 -0.252 0.000 2.578 102 Y HA 0.280 4.829 4.550 -0.000 0.000 0.339 102 Y C 1.722 177.568 175.900 -0.090 0.000 1.231 102 Y CA 0.729 58.696 58.100 -0.223 0.000 1.461 102 Y CB 0.321 38.611 38.460 -0.284 0.000 1.323 102 Y HN 0.466 nan 8.280 nan 0.000 0.590 103 G N 0.564 109.454 108.800 0.150 0.000 2.616 103 G HA2 0.303 4.263 3.960 0.000 0.000 0.268 103 G HA3 0.303 4.263 3.960 0.000 0.000 0.268 103 G C 0.785 175.856 174.900 0.285 0.000 1.213 103 G CA -0.214 45.022 45.100 0.228 0.000 0.926 103 G HN 0.714 nan 8.290 nan 0.000 0.523 104 V N -1.316 118.779 119.914 0.302 0.000 3.041 104 V HA -0.052 4.068 4.120 0.000 0.000 0.260 104 V C 2.401 178.598 176.094 0.171 0.000 1.105 104 V CA 1.088 63.507 62.300 0.198 0.000 1.125 104 V CB -0.574 31.328 31.823 0.131 0.000 0.730 104 V HN 0.357 nan 8.190 nan 0.000 0.479 105 V N -0.711 119.330 119.914 0.211 0.000 2.871 105 V HA -0.118 4.002 4.120 0.000 0.000 0.256 105 V C 2.276 178.467 176.094 0.161 0.000 1.082 105 V CA 1.646 64.039 62.300 0.156 0.000 1.105 105 V CB -1.019 30.901 31.823 0.160 0.000 0.713 105 V HN 0.622 nan 8.190 nan 0.000 0.473 106 Y N 1.426 121.793 120.300 0.112 0.000 2.421 106 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 106 Y C 2.151 178.084 175.900 0.055 0.000 1.136 106 Y CA 1.222 59.377 58.100 0.093 0.000 1.255 106 Y CB -0.095 38.458 38.460 0.155 0.000 0.991 106 Y HN 0.339 nan 8.280 nan 0.000 0.552 107 D N -0.315 120.157 120.400 0.119 0.000 2.309 107 D HA -0.126 4.514 4.640 0.000 0.000 0.212 107 D C 1.902 178.186 176.300 -0.028 0.000 0.968 107 D CA 1.204 55.243 54.000 0.064 0.000 0.882 107 D CB -0.026 40.826 40.800 0.086 0.000 0.918 107 D HN 0.519 nan 8.370 nan 0.000 0.503 108 A N -0.101 122.655 122.820 -0.107 0.000 1.963 108 A HA 0.157 4.477 4.320 0.000 0.000 0.207 108 A C 2.131 179.574 177.584 -0.235 0.000 1.243 108 A CA -0.085 51.792 52.037 -0.267 0.000 0.728 108 A CB -0.228 18.673 19.000 -0.165 0.000 0.895 108 A HN 0.105 nan 8.150 nan 0.000 0.467 109 L N -0.239 120.874 121.223 -0.183 0.000 2.418 109 L HA 0.042 4.382 4.340 0.000 0.000 0.218 109 L C 2.401 179.079 176.870 -0.321 0.000 1.125 109 L CA 0.697 55.424 54.840 -0.188 0.000 0.835 109 L CB -0.240 41.757 42.059 -0.104 0.000 0.953 109 L HN 0.478 nan 8.230 nan 0.000 0.454 110 G N -1.446 106.998 108.800 -0.593 0.000 2.679 110 G HA2 -0.226 3.734 3.960 0.000 0.000 0.212 110 G HA3 -0.226 3.734 3.960 0.000 0.000 0.212 110 G C 1.142 175.965 174.900 -0.127 0.000 1.137 110 G CA 0.009 44.681 45.100 -0.713 0.000 0.787 110 G HN 0.218 nan 8.290 nan 0.000 0.534 111 Y N 1.786 121.973 120.300 -0.189 0.000 2.242 111 Y HA -0.103 4.447 4.550 0.000 0.000 0.291 111 Y C 3.146 179.080 175.900 0.058 0.000 1.137 111 Y CA 1.596 59.675 58.100 -0.036 0.000 1.181 111 Y CB -0.325 38.106 38.460 -0.049 0.000 0.989 111 Y HN 0.288 nan 8.280 nan 0.000 0.527 112 T N -3.953 110.691 114.554 0.151 0.000 3.022 112 T HA 0.049 4.399 4.350 0.000 0.000 0.250 112 T C 0.579 175.326 174.700 0.078 0.000 1.060 112 T CA 0.272 62.447 62.100 0.126 0.000 1.013 112 T CB -0.156 68.755 68.868 0.071 0.000 0.982 112 T HN -0.026 nan 8.240 nan 0.000 0.508 113 D N 1.364 121.774 120.400 0.017 0.000 2.600 113 D HA 0.179 4.819 4.640 0.000 0.000 0.226 113 D C 0.428 176.726 176.300 -0.003 0.000 1.119 113 D CA -0.017 53.992 54.000 0.016 0.000 1.051 113 D CB -0.213 40.591 40.800 0.008 0.000 1.106 113 D HN 0.155 nan 8.370 nan 0.000 0.491 114 M N 1.931 121.529 119.600 -0.003 0.000 2.414 114 M HA 0.144 4.624 4.480 0.000 0.000 0.393 114 M C -0.388 175.875 176.300 -0.061 0.000 1.055 114 M CA -0.243 55.006 55.300 -0.085 0.000 0.937 114 M CB 0.187 32.657 32.600 -0.217 0.000 1.631 114 M HN 0.162 nan 8.290 nan 0.000 0.567 115 L N 2.272 123.492 121.223 -0.005 0.000 2.417 115 L HA 0.196 4.536 4.340 0.000 0.000 0.268 115 L C -0.672 176.141 176.870 -0.095 0.000 1.158 115 L CA -1.283 53.561 54.840 0.006 0.000 0.819 115 L CB 0.143 42.261 42.059 0.098 0.000 1.112 115 L HN -0.037 nan 8.230 nan 0.000 0.458 116 P HA -0.212 nan 4.420 nan 0.000 0.218 116 P C 0.581 177.441 177.300 -0.734 0.000 1.146 116 P CA 1.482 64.326 63.100 -0.426 0.000 0.820 116 P CB 0.507 32.062 31.700 -0.241 0.000 0.778 117 E N -2.707 117.250 120.200 -0.404 0.000 3.297 117 E HA 0.157 4.507 4.350 0.000 0.000 0.232 117 E C 0.708 177.051 176.600 -0.429 0.000 1.143 117 E CA 0.146 56.256 56.400 -0.483 0.000 1.741 117 E CB -0.323 29.030 29.700 -0.579 0.000 1.925 117 E HN -0.029 nan 8.360 nan 0.000 0.924 118 F N 0.713 120.688 119.950 0.041 0.000 2.484 118 F HA 0.694 5.221 4.527 0.001 0.000 0.260 118 F C 1.335 177.192 175.800 0.095 0.000 0.995 118 F CA 0.189 58.245 58.000 0.092 0.000 1.075 118 F CB -0.318 38.770 39.000 0.146 0.000 2.044 118 F HN 0.160 nan 8.300 nan 0.000 0.607 119 G N -1.016 108.033 108.800 0.415 0.000 2.787 119 G HA2 0.371 4.331 3.960 0.000 0.000 0.685 119 G HA3 0.371 4.331 3.960 0.000 0.000 0.685 119 G C 0.364 175.365 174.900 0.169 0.000 1.437 119 G CA -0.247 45.022 45.100 0.282 0.000 0.872 119 G HN 1.924 nan 8.290 nan 0.000 0.566 120 G N -0.407 108.452 108.800 0.098 0.000 2.295 120 G HA2 -0.088 3.872 3.960 0.000 0.000 0.287 120 G HA3 -0.088 3.872 3.960 0.000 0.000 0.287 120 G C 0.579 175.468 174.900 -0.018 0.000 1.055 120 G CA 1.147 46.271 45.100 0.040 0.000 0.922 120 G HN 1.301 nan 8.290 nan 0.000 0.503 121 D N -0.330 120.049 120.400 -0.035 0.000 2.219 121 D HA -0.016 4.624 4.640 0.000 0.000 0.205 121 D C 2.693 178.669 176.300 -0.539 0.000 0.970 121 D CA 1.885 55.781 54.000 -0.174 0.000 0.851 121 D CB -0.063 40.742 40.800 0.008 0.000 0.943 121 D HN 0.623 nan 8.370 nan 0.000 0.488 122 T N -1.958 112.418 114.554 -0.297 0.000 3.085 122 T HA 0.123 4.473 4.350 0.000 0.000 0.263 122 T C 1.307 175.924 174.700 -0.139 0.000 1.127 122 T CA 0.358 62.332 62.100 -0.211 0.000 1.103 122 T CB -0.088 68.754 68.868 -0.042 0.000 0.921 122 T HN 0.075 nan 8.240 nan 0.000 0.510 123 A N 1.327 124.072 122.820 -0.125 0.000 3.063 123 A HA 0.487 4.807 4.320 0.000 0.000 0.263 123 A C -0.603 176.981 177.584 -0.001 0.000 1.736 123 A CA -0.774 51.313 52.037 0.084 0.000 1.408 123 A CB -1.258 17.919 19.000 0.296 0.000 1.108 123 A HN 0.538 nan 8.150 nan 0.000 0.621 124 Y N 0.712 121.070 120.300 0.098 0.000 2.425 124 Y HA 0.171 4.721 4.550 0.000 0.000 0.331 124 Y C 1.209 177.111 175.900 0.004 0.000 1.157 124 Y CA 0.445 58.574 58.100 0.048 0.000 1.372 124 Y CB 0.779 39.272 38.460 0.056 0.000 1.253 124 Y HN 0.461 nan 8.280 nan 0.000 0.536 125 S N 3.490 119.248 115.700 0.098 0.000 2.549 125 S HA 0.002 4.472 4.470 0.000 0.000 0.279 125 S C -0.129 174.449 174.600 -0.037 0.000 1.321 125 S CA -0.475 57.705 58.200 -0.034 0.000 1.054 125 S CB 0.034 63.176 63.200 -0.096 0.000 0.899 125 S HN 0.759 nan 8.310 nan 0.000 0.497 126 D N 1.421 121.758 120.400 -0.105 0.000 2.699 126 D HA -0.156 4.484 4.640 0.000 0.000 0.239 126 D C -0.743 175.483 176.300 -0.125 0.000 1.136 126 D CA 0.853 54.770 54.000 -0.138 0.000 0.668 126 D CB -0.722 39.994 40.800 -0.141 0.000 1.060 126 D HN 0.615 nan 8.370 nan 0.000 0.429 127 D N -0.924 119.440 120.400 -0.059 0.000 2.443 127 D HA 0.339 4.979 4.640 0.000 0.000 0.281 127 D C 0.827 177.196 176.300 0.114 0.000 1.210 127 D CA -0.564 53.455 54.000 0.030 0.000 0.875 127 D CB 0.013 40.941 40.800 0.212 0.000 1.125 127 D HN 0.012 nan 8.370 nan 0.000 0.503 128 F N 0.409 120.274 119.950 -0.142 0.000 2.547 128 F HA -0.428 4.099 4.527 -0.000 0.000 0.723 128 F C 1.059 176.505 175.800 -0.589 0.000 0.486 128 F CA 1.775 59.569 58.000 -0.344 0.000 0.723 128 F CB -1.180 37.754 39.000 -0.109 0.000 1.597 128 F HN 0.336 nan 8.300 nan 0.000 0.271 129 F N -1.560 118.527 119.950 0.230 0.000 2.871 129 F HA 0.284 4.811 4.527 -0.000 0.000 0.344 129 F C 1.413 177.300 175.800 0.145 0.000 1.078 129 F CA 0.470 58.551 58.000 0.136 0.000 1.149 129 F CB 0.172 39.225 39.000 0.089 0.000 1.087 129 F HN 0.038 nan 8.300 nan 0.000 0.557 130 V N -2.176 117.924 119.914 0.309 0.000 2.788 130 V HA 0.461 4.581 4.120 0.000 0.000 0.251 130 V C 1.039 177.314 176.094 0.302 0.000 1.068 130 V CA 1.344 63.819 62.300 0.291 0.000 1.090 130 V CB -0.859 31.124 31.823 0.268 0.000 0.710 130 V HN 0.144 nan 8.190 nan 0.000 0.467 131 G N -0.368 108.532 108.800 0.166 0.000 3.243 131 G HA2 0.521 4.481 3.960 0.000 0.000 0.248 131 G HA3 0.521 4.481 3.960 0.000 0.000 0.248 131 G C -0.947 173.843 174.900 -0.183 0.000 1.267 131 G CA -1.385 43.723 45.100 0.014 0.000 0.906 131 G HN 0.231 nan 8.290 nan 0.000 0.592 132 R N 0.156 120.412 120.500 -0.407 0.000 2.296 132 R HA 0.417 4.757 4.340 0.000 0.000 0.323 132 R C -0.410 175.700 176.300 -0.317 0.000 1.067 132 R CA -0.104 55.678 56.100 -0.531 0.000 0.946 132 R CB 0.775 30.652 30.300 -0.705 0.000 0.991 132 R HN 0.399 nan 8.270 nan 0.000 0.448 133 V N -0.315 119.436 119.914 -0.273 0.000 2.769 133 V HA 0.744 4.864 4.120 0.000 0.000 0.312 133 V C 0.417 176.381 176.094 -0.218 0.000 1.061 133 V CA -1.177 60.982 62.300 -0.235 0.000 0.931 133 V CB 1.962 33.636 31.823 -0.248 0.000 1.010 133 V HN 0.740 nan 8.190 nan 0.000 0.433 134 G N 1.033 109.716 108.800 -0.194 0.000 2.372 134 G HA2 0.585 4.545 3.960 0.000 0.000 0.283 134 G HA3 0.585 4.545 3.960 0.000 0.000 0.283 134 G C 0.731 175.527 174.900 -0.173 0.000 1.177 134 G CA -0.097 44.897 45.100 -0.177 0.000 0.842 134 G HN 2.376 nan 8.290 nan 0.000 0.503 135 G N -0.412 108.235 108.800 -0.255 0.000 2.401 135 G HA2 0.158 4.118 3.960 0.000 0.000 0.283 135 G HA3 0.158 4.118 3.960 0.000 0.000 0.283 135 G C -0.111 174.747 174.900 -0.069 0.000 1.117 135 G CA 0.059 45.019 45.100 -0.233 0.000 1.051 135 G HN 1.916 nan 8.290 nan 0.000 0.510 136 V N -2.016 117.786 119.914 -0.187 0.000 2.444 136 V HA 0.917 5.037 4.120 0.000 0.000 0.294 136 V C 0.405 176.620 176.094 0.201 0.000 1.022 136 V CA -0.777 61.555 62.300 0.053 0.000 0.850 136 V CB 1.712 33.523 31.823 -0.019 0.000 0.992 136 V HN 1.798 nan 8.190 nan 0.000 0.426 137 A N 3.497 126.585 122.820 0.447 0.000 2.391 137 A HA 0.701 5.021 4.320 0.000 0.000 0.316 137 A C 0.452 178.288 177.584 0.421 0.000 1.381 137 A CA -0.257 52.068 52.037 0.481 0.000 0.998 137 A CB -0.166 19.220 19.000 0.644 0.000 1.147 137 A HN 0.937 nan 8.150 nan 0.000 0.545 138 T N 2.530 117.213 114.554 0.215 0.000 2.758 138 T HA 0.383 4.733 4.350 0.000 0.000 0.285 138 T C -0.831 174.074 174.700 0.341 0.000 0.981 138 T CA -0.037 62.200 62.100 0.228 0.000 0.965 138 T CB 0.509 69.417 68.868 0.067 0.000 0.927 138 T HN 0.477 nan 8.240 nan 0.000 0.448 139 Y N 3.871 124.349 120.300 0.296 0.000 2.353 139 Y HA 0.527 5.077 4.550 0.000 0.000 0.340 139 Y C -0.042 175.915 175.900 0.094 0.000 0.972 139 Y CA -1.097 57.169 58.100 0.277 0.000 1.157 139 Y CB 0.622 39.276 38.460 0.323 0.000 1.157 139 Y HN 0.495 nan 8.280 nan 0.000 0.495 140 R N 5.367 125.569 120.500 -0.496 0.000 2.480 140 R HA 0.301 4.641 4.340 0.000 0.000 0.306 140 R C -1.103 174.702 176.300 -0.825 0.000 0.958 140 R CA -0.877 54.899 56.100 -0.541 0.000 0.861 140 R CB 1.402 31.556 30.300 -0.242 0.000 1.171 140 R HN 0.665 nan 8.270 nan 0.000 0.445 141 N N 1.039 119.154 118.700 -0.976 0.000 2.362 141 N HA 0.277 5.017 4.740 0.000 0.000 0.298 141 N C -1.294 173.866 175.510 -0.583 0.000 1.048 141 N CA -0.207 52.259 53.050 -0.973 0.000 0.858 141 N CB 1.967 39.497 38.487 -1.594 0.000 1.218 141 N HN 0.405 nan 8.380 nan 0.000 0.488 142 S N 2.178 117.648 115.700 -0.383 0.000 2.472 142 S HA 0.334 4.804 4.470 0.000 0.000 0.303 142 S C 0.078 174.623 174.600 -0.091 0.000 1.099 142 S CA -0.596 57.492 58.200 -0.186 0.000 1.077 142 S CB 0.825 63.944 63.200 -0.136 0.000 1.031 142 S HN 0.698 nan 8.310 nan 0.000 0.487 143 N N 1.230 119.942 118.700 0.020 0.000 2.725 143 N HA -0.212 4.528 4.740 0.000 0.000 0.249 143 N C -0.213 175.447 175.510 0.250 0.000 1.103 143 N CA 0.684 53.808 53.050 0.124 0.000 0.707 143 N CB -1.574 36.964 38.487 0.085 0.000 1.043 143 N HN 0.827 nan 8.380 nan 0.000 0.553 144 F N -0.031 119.968 119.950 0.082 0.000 2.526 144 F HA -0.327 4.200 4.527 0.000 0.000 0.225 144 F C 0.099 176.077 175.800 0.296 0.000 1.031 144 F CA 0.956 59.081 58.000 0.209 0.000 0.915 144 F CB -1.658 37.531 39.000 0.315 0.000 0.952 144 F HN 0.227 nan 8.300 nan 0.000 0.834 145 F N 0.709 120.621 119.950 -0.063 0.000 3.069 145 F HA -0.208 4.319 4.527 -0.000 0.000 0.285 145 F C 1.479 177.282 175.800 0.005 0.000 0.827 145 F CA 1.512 59.465 58.000 -0.078 0.000 1.108 145 F CB -1.550 37.336 39.000 -0.190 0.000 1.252 145 F HN 1.256 nan 8.300 nan 0.000 0.483 146 G N -0.326 108.566 108.800 0.154 0.000 2.256 146 G HA2 -0.240 3.720 3.960 0.000 0.000 0.272 146 G HA3 -0.240 3.720 3.960 0.000 0.000 0.272 146 G C 0.494 175.499 174.900 0.174 0.000 1.076 146 G CA 0.296 45.476 45.100 0.134 0.000 0.882 146 G HN 0.594 nan 8.290 nan 0.000 0.497 147 L N -1.959 119.418 121.223 0.257 0.000 2.678 147 L HA 0.293 4.633 4.340 0.000 0.000 0.211 147 L C 0.770 177.792 176.870 0.253 0.000 1.043 147 L CA 0.174 55.175 54.840 0.268 0.000 0.881 147 L CB 0.512 42.791 42.059 0.367 0.000 1.361 147 L HN 0.080 nan 8.230 nan 0.000 0.484 148 V N 1.203 121.310 119.914 0.320 0.000 2.275 148 V HA 0.216 4.336 4.120 0.000 0.000 0.272 148 V C -0.605 175.634 176.094 0.242 0.000 1.028 148 V CA -0.737 61.709 62.300 0.244 0.000 0.810 148 V CB 1.065 32.998 31.823 0.184 0.000 1.043 148 V HN 0.113 nan 8.190 nan 0.000 0.453 149 D N 3.574 124.088 120.400 0.190 0.000 2.382 149 D HA 0.359 4.999 4.640 0.000 0.000 0.259 149 D C 1.152 177.537 176.300 0.142 0.000 1.224 149 D CA 1.945 56.033 54.000 0.146 0.000 0.894 149 D CB 1.371 42.238 40.800 0.113 0.000 1.127 149 D HN 0.844 nan 8.370 nan 0.000 0.487 150 G N 3.453 112.301 108.800 0.079 0.000 2.376 150 G HA2 -0.251 3.709 3.960 0.000 0.000 0.208 150 G HA3 -0.251 3.709 3.960 0.000 0.000 0.208 150 G C 0.268 175.224 174.900 0.094 0.000 1.032 150 G CA -0.042 45.016 45.100 -0.070 0.000 0.641 150 G HN 0.541 nan 8.290 nan 0.000 0.503 151 L N 3.001 124.433 121.223 0.348 0.000 2.433 151 L HA 0.575 4.915 4.340 0.000 0.000 0.275 151 L C -0.536 176.512 176.870 0.297 0.000 1.128 151 L CA -0.302 54.782 54.840 0.407 0.000 0.875 151 L CB 0.278 42.540 42.059 0.338 0.000 1.171 151 L HN 0.313 nan 8.230 nan 0.000 0.463 152 N N 5.819 124.672 118.700 0.255 0.000 2.296 152 N HA 0.492 5.232 4.740 0.000 0.000 0.294 152 N C -1.252 174.401 175.510 0.240 0.000 1.033 152 N CA -0.248 52.898 53.050 0.160 0.000 0.839 152 N CB 1.979 40.501 38.487 0.059 0.000 1.395 152 N HN 0.469 nan 8.380 nan 0.000 0.479 153 F N -0.169 119.826 119.950 0.076 0.000 2.576 153 F HA 0.927 5.454 4.527 0.001 0.000 0.313 153 F C -1.091 174.733 175.800 0.040 0.000 1.078 153 F CA -1.122 56.931 58.000 0.088 0.000 0.921 153 F CB 1.455 40.550 39.000 0.157 0.000 1.232 153 F HN 0.450 nan 8.300 nan 0.000 0.459 154 A N 2.488 125.406 122.820 0.164 0.000 2.515 154 A HA 0.803 5.123 4.320 0.000 0.000 0.298 154 A C -2.035 175.681 177.584 0.220 0.000 1.059 154 A CA -0.870 51.210 52.037 0.073 0.000 0.698 154 A CB 1.832 20.837 19.000 0.008 0.000 1.289 154 A HN 1.401 nan 8.150 nan 0.000 0.404 155 V N 1.317 121.383 119.914 0.253 0.000 2.709 155 V HA 0.719 4.839 4.120 0.000 0.000 0.308 155 V C -0.821 175.329 176.094 0.093 0.000 1.062 155 V CA -0.312 62.084 62.300 0.159 0.000 0.901 155 V CB 1.791 33.733 31.823 0.197 0.000 1.003 155 V HN 1.038 nan 8.190 nan 0.000 0.425 156 Q N 4.023 123.788 119.800 -0.060 0.000 2.347 156 Q HA 0.528 4.868 4.340 0.000 0.000 0.271 156 Q C -2.175 173.773 176.000 -0.086 0.000 1.064 156 Q CA -0.681 55.156 55.803 0.057 0.000 0.800 156 Q CB 2.414 31.282 28.738 0.216 0.000 1.304 156 Q HN 0.804 nan 8.270 nan 0.000 0.438 157 Y N 2.989 123.475 120.300 0.310 0.000 2.712 157 Y HA 0.281 4.831 4.550 -0.000 0.000 0.328 157 Y C -0.401 175.658 175.900 0.265 0.000 0.995 157 Y CA -0.788 57.482 58.100 0.284 0.000 1.283 157 Y CB 1.004 39.605 38.460 0.235 0.000 1.092 157 Y HN 0.508 nan 8.280 nan 0.000 0.519 158 L N 3.288 124.729 121.223 0.364 0.000 2.410 158 L HA 0.600 4.940 4.340 0.000 0.000 0.273 158 L C 0.632 177.601 176.870 0.166 0.000 1.152 158 L CA 0.324 55.261 54.840 0.161 0.000 0.855 158 L CB 0.334 42.314 42.059 -0.132 0.000 1.129 158 L HN 0.640 nan 8.230 nan 0.000 0.463 159 G N 3.770 112.649 108.800 0.133 0.000 2.504 159 G HA2 0.219 4.179 3.960 0.000 0.000 0.288 159 G HA3 0.219 4.179 3.960 0.000 0.000 0.288 159 G C -0.850 174.080 174.900 0.050 0.000 1.182 159 G CA -0.781 44.393 45.100 0.122 0.000 0.894 159 G HN 0.814 nan 8.290 nan 0.000 0.521 160 K N 0.663 121.095 120.400 0.052 0.000 2.379 160 K HA 0.097 4.417 4.320 0.000 0.000 0.284 160 K C -0.651 175.946 176.600 -0.005 0.000 1.044 160 K CA -0.255 56.044 56.287 0.020 0.000 0.974 160 K CB 0.192 32.712 32.500 0.034 0.000 0.962 160 K HN 0.404 nan 8.250 nan 0.000 0.474 161 N N 4.530 123.204 118.700 -0.044 0.000 2.804 161 N HA 0.079 4.819 4.740 0.000 0.000 0.251 161 N C -1.405 174.071 175.510 -0.056 0.000 1.250 161 N CA -0.345 52.672 53.050 -0.056 0.000 0.820 161 N CB 1.312 39.743 38.487 -0.094 0.000 1.156 161 N HN 0.586 nan 8.380 nan 0.000 0.512 162 E N 1.682 121.865 120.200 -0.028 0.000 2.029 162 E HA 0.116 4.466 4.350 0.000 0.000 0.276 162 E C 0.194 176.781 176.600 -0.022 0.000 1.163 162 E CA 0.249 56.636 56.400 -0.020 0.000 0.909 162 E CB 1.015 30.713 29.700 -0.004 0.000 1.046 162 E HN 0.211 nan 8.360 nan 0.000 0.406 163 R N 1.716 122.199 120.500 -0.029 0.000 2.810 163 R HA 0.209 4.549 4.340 0.000 0.000 0.245 163 R C 0.551 176.840 176.300 -0.018 0.000 1.168 163 R CA -0.904 55.178 56.100 -0.029 0.000 1.096 163 R CB 0.708 30.982 30.300 -0.045 0.000 1.259 163 R HN 0.342 nan 8.270 nan 0.000 0.518 164 D N 0.138 120.526 120.400 -0.020 0.000 2.183 164 D HA -0.081 4.559 4.640 0.000 0.000 0.203 164 D C 0.531 176.822 176.300 -0.014 0.000 0.969 164 D CA 1.497 55.488 54.000 -0.015 0.000 0.842 164 D CB 0.189 40.978 40.800 -0.017 0.000 0.957 164 D HN 0.289 nan 8.370 nan 0.000 0.484 165 T N -1.000 113.542 114.554 -0.020 0.000 2.855 165 T HA 0.510 4.860 4.350 0.000 0.000 0.281 165 T C 0.859 175.557 174.700 -0.003 0.000 1.007 165 T CA -0.407 61.681 62.100 -0.020 0.000 1.009 165 T CB 1.882 70.727 68.868 -0.039 0.000 0.983 165 T HN -0.079 nan 8.240 nan 0.000 0.455 166 A N 4.037 126.870 122.820 0.022 0.000 2.014 166 A HA 0.059 4.379 4.320 0.000 0.000 0.218 166 A C 2.163 179.844 177.584 0.162 0.000 1.163 166 A CA 1.560 53.661 52.037 0.107 0.000 0.652 166 A CB -0.538 18.557 19.000 0.159 0.000 0.808 166 A HN 0.833 nan 8.150 nan 0.000 0.449 167 R N 0.191 120.690 120.500 -0.002 0.000 2.091 167 R HA -0.092 4.248 4.340 0.000 0.000 0.238 167 R C 1.596 177.902 176.300 0.010 0.000 1.136 167 R CA 1.812 57.871 56.100 -0.068 0.000 0.959 167 R CB -0.239 29.972 30.300 -0.148 0.000 0.856 167 R HN 0.354 nan 8.270 nan 0.000 0.437 168 R N 0.040 120.520 120.500 -0.034 0.000 2.362 168 R HA 0.291 4.631 4.340 0.000 0.000 0.227 168 R C 0.024 176.247 176.300 -0.127 0.000 0.905 168 R CA 0.081 56.130 56.100 -0.086 0.000 1.067 168 R CB 0.297 30.545 30.300 -0.088 0.000 1.078 168 R HN 0.058 nan 8.270 nan 0.000 0.516 169 S N 2.568 118.215 115.700 -0.088 0.000 2.584 169 S HA 0.320 4.790 4.470 0.000 0.000 0.273 169 S C 0.272 174.709 174.600 -0.272 0.000 1.311 169 S CA -0.582 57.544 58.200 -0.122 0.000 1.034 169 S CB 1.015 64.193 63.200 -0.036 0.000 0.939 169 S HN 0.377 nan 8.310 nan 0.000 0.513 170 N N 0.185 118.725 118.700 -0.267 0.000 2.710 170 N HA 0.413 5.153 4.740 0.000 0.000 0.257 170 N C -0.482 174.971 175.510 -0.094 0.000 1.327 170 N CA -0.919 51.929 53.050 -0.337 0.000 0.861 170 N CB 1.111 39.180 38.487 -0.697 0.000 1.532 170 N HN 0.597 nan 8.380 nan 0.000 0.499 171 G N -0.199 108.627 108.800 0.042 0.000 2.702 171 G HA2 0.375 4.335 3.960 0.000 0.000 0.254 171 G HA3 0.375 4.335 3.960 0.000 0.000 0.254 171 G C -0.950 174.007 174.900 0.095 0.000 1.380 171 G CA -0.418 44.724 45.100 0.070 0.000 1.042 171 G HN 0.599 nan 8.290 nan 0.000 0.557 172 D N -0.827 119.637 120.400 0.106 0.000 2.389 172 D HA 0.493 5.133 4.640 0.000 0.000 0.247 172 D C 0.506 176.921 176.300 0.191 0.000 1.128 172 D CA 1.352 55.435 54.000 0.137 0.000 0.884 172 D CB 1.265 42.137 40.800 0.121 0.000 1.194 172 D HN 0.615 nan 8.370 nan 0.000 0.441 173 G N -0.075 108.879 108.800 0.258 0.000 2.673 173 G HA2 0.518 4.478 3.960 0.000 0.000 0.292 173 G HA3 0.518 4.478 3.960 0.000 0.000 0.292 173 G C -1.683 173.483 174.900 0.443 0.000 1.450 173 G CA -0.585 44.733 45.100 0.364 0.000 0.837 173 G HN 0.376 nan 8.290 nan 0.000 0.505 174 V N 0.100 120.191 119.914 0.294 0.000 2.540 174 V HA 0.907 5.027 4.120 0.000 0.000 0.302 174 V C 0.661 176.608 176.094 -0.245 0.000 1.035 174 V CA 0.060 62.412 62.300 0.087 0.000 0.873 174 V CB 1.474 33.334 31.823 0.060 0.000 0.992 174 V HN 1.246 nan 8.190 nan 0.000 0.428 175 G N 1.695 110.275 108.800 -0.367 0.000 2.714 175 G HA2 0.894 4.854 3.960 0.000 0.000 0.292 175 G HA3 0.894 4.854 3.960 0.000 0.000 0.292 175 G C -0.538 174.232 174.900 -0.217 0.000 1.308 175 G CA -0.464 44.276 45.100 -0.600 0.000 0.964 175 G HN 1.188 nan 8.290 nan 0.000 0.484 176 G N -1.178 107.553 108.800 -0.116 0.000 2.673 176 G HA2 0.693 4.653 3.960 0.000 0.000 0.292 176 G HA3 0.693 4.653 3.960 0.000 0.000 0.292 176 G C -0.946 174.003 174.900 0.080 0.000 1.450 176 G CA 0.297 45.417 45.100 0.032 0.000 0.837 176 G HN 1.613 nan 8.290 nan 0.000 0.505 177 S N -0.654 115.121 115.700 0.124 0.000 2.543 177 S HA 0.769 5.239 4.470 0.000 0.000 0.271 177 S C -1.112 173.587 174.600 0.165 0.000 1.148 177 S CA -0.765 57.510 58.200 0.125 0.000 0.914 177 S CB 1.588 64.848 63.200 0.099 0.000 1.096 177 S HN 0.759 nan 8.310 nan 0.000 0.471 178 I N 2.616 123.274 120.570 0.146 0.000 2.466 178 I HA 0.641 4.811 4.170 0.000 0.000 0.289 178 I C -0.245 175.960 176.117 0.145 0.000 1.026 178 I CA -0.505 60.898 61.300 0.173 0.000 1.078 178 I CB 2.307 40.390 38.000 0.138 0.000 1.249 178 I HN 0.898 nan 8.210 nan 0.000 0.429 179 S N 4.814 120.622 115.700 0.180 0.000 2.569 179 S HA 0.735 5.205 4.470 0.000 0.000 0.280 179 S C -1.362 173.401 174.600 0.271 0.000 1.111 179 S CA -0.812 57.502 58.200 0.190 0.000 0.887 179 S CB 2.325 65.627 63.200 0.171 0.000 1.095 179 S HN 0.564 nan 8.310 nan 0.000 0.476 180 Y N 0.249 120.622 120.300 0.122 0.000 2.470 180 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 180 Y C -1.299 174.692 175.900 0.151 0.000 1.021 180 Y CA -0.520 57.651 58.100 0.119 0.000 1.025 180 Y CB 1.833 40.344 38.460 0.087 0.000 1.266 180 Y HN 0.909 nan 8.280 nan 0.000 0.448 181 E N 5.064 124.969 120.200 -0.492 0.000 2.234 181 E HA 0.337 4.687 4.350 0.000 0.000 0.266 181 E C -2.242 174.115 176.600 -0.405 0.000 0.877 181 E CA -1.021 55.199 56.400 -0.299 0.000 0.758 181 E CB 2.907 32.525 29.700 -0.137 0.000 1.170 181 E HN 0.530 nan 8.360 nan 0.000 0.415 182 Y N 2.065 122.214 120.300 -0.252 0.000 2.358 182 Y HA 0.107 4.657 4.550 0.000 0.000 0.324 182 Y C -0.725 175.238 175.900 0.106 0.000 1.123 182 Y CA -0.736 57.300 58.100 -0.106 0.000 1.067 182 Y CB 1.011 39.452 38.460 -0.031 0.000 1.230 182 Y HN 0.536 nan 8.280 nan 0.000 0.429 183 E N 4.492 124.403 120.200 -0.482 0.000 2.297 183 E HA -0.259 4.091 4.350 0.000 0.000 0.228 183 E C 1.074 177.588 176.600 -0.143 0.000 1.213 183 E CA 1.627 57.808 56.400 -0.366 0.000 0.712 183 E CB -1.376 28.015 29.700 -0.515 0.000 1.202 183 E HN 1.419 nan 8.360 nan 0.000 0.376 184 G N -1.072 107.595 108.800 -0.221 0.000 2.336 184 G HA2 -0.367 3.593 3.960 0.000 0.000 0.233 184 G HA3 -0.367 3.593 3.960 0.000 0.000 0.233 184 G C 0.273 174.940 174.900 -0.387 0.000 1.053 184 G CA 0.165 45.012 45.100 -0.422 0.000 0.625 184 G HN 0.241 nan 8.290 nan 0.000 0.511 185 F N 1.832 121.750 119.950 -0.053 0.000 2.459 185 F HA 0.511 5.039 4.527 0.000 0.000 0.346 185 F C 1.199 177.012 175.800 0.023 0.000 1.128 185 F CA 0.902 58.941 58.000 0.064 0.000 1.268 185 F CB 1.361 40.461 39.000 0.166 0.000 1.161 185 F HN 0.369 nan 8.300 nan 0.000 0.583 186 G N 3.234 112.183 108.800 0.249 0.000 2.719 186 G HA2 0.608 4.568 3.960 0.000 0.000 0.298 186 G HA3 0.608 4.568 3.960 0.000 0.000 0.298 186 G C -1.980 173.128 174.900 0.347 0.000 1.433 186 G CA -0.504 44.732 45.100 0.226 0.000 1.034 186 G HN 0.674 nan 8.290 nan 0.000 0.517 187 I N 2.053 122.809 120.570 0.311 0.000 2.608 187 I HA 0.795 4.965 4.170 0.000 0.000 0.295 187 I C -1.148 175.061 176.117 0.154 0.000 1.049 187 I CA -1.135 60.303 61.300 0.229 0.000 1.063 187 I CB 2.186 40.309 38.000 0.205 0.000 1.248 187 I HN 0.412 nan 8.210 nan 0.000 0.424 188 V N 5.832 125.737 119.914 -0.015 0.000 2.971 188 V HA 0.932 5.052 4.120 0.000 0.000 0.309 188 V C -0.762 175.303 176.094 -0.047 0.000 1.130 188 V CA -0.131 62.118 62.300 -0.085 0.000 0.964 188 V CB 2.130 33.734 31.823 -0.365 0.000 1.029 188 V HN 0.860 nan 8.190 nan 0.000 0.427 189 G N 3.633 112.445 108.800 0.021 0.000 2.719 189 G HA2 0.826 4.786 3.960 0.000 0.000 0.284 189 G HA3 0.826 4.786 3.960 0.000 0.000 0.284 189 G C -0.951 174.016 174.900 0.112 0.000 1.488 189 G CA 0.145 45.297 45.100 0.086 0.000 1.139 189 G HN 1.336 nan 8.290 nan 0.000 0.552 190 A N 1.840 124.750 122.820 0.150 0.000 2.380 190 A HA 0.940 5.260 4.320 0.000 0.000 0.315 190 A C -1.721 176.030 177.584 0.279 0.000 1.101 190 A CA -0.899 51.233 52.037 0.158 0.000 0.771 190 A CB 2.060 21.116 19.000 0.093 0.000 1.287 190 A HN 1.425 nan 8.150 nan 0.000 0.436 191 Y N -0.313 120.011 120.300 0.039 0.000 2.519 191 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 191 Y C -0.229 175.564 175.900 -0.180 0.000 1.089 191 Y CA -0.066 58.041 58.100 0.011 0.000 1.025 191 Y CB 2.048 40.496 38.460 -0.020 0.000 1.318 191 Y HN 1.144 nan 8.280 nan 0.000 0.452 192 G N 2.766 110.981 108.800 -0.976 0.000 2.711 192 G HA2 0.677 4.637 3.960 0.000 0.000 0.288 192 G HA3 0.677 4.637 3.960 0.000 0.000 0.288 192 G C -2.072 172.235 174.900 -0.989 0.000 1.451 192 G CA -0.274 44.114 45.100 -1.187 0.000 1.186 192 G HN 0.944 nan 8.290 nan 0.000 0.560 193 A N 0.938 123.337 122.820 -0.702 0.000 2.343 193 A HA 1.028 5.348 4.320 0.000 0.000 0.316 193 A C 0.025 177.631 177.584 0.035 0.000 1.104 193 A CA -0.058 51.807 52.037 -0.286 0.000 0.768 193 A CB 1.671 20.581 19.000 -0.151 0.000 1.213 193 A HN 2.212 nan 8.150 nan 0.000 0.456 194 A N 1.954 124.820 122.820 0.077 0.000 2.556 194 A HA 0.712 5.032 4.320 0.000 0.000 0.294 194 A C -1.153 176.482 177.584 0.086 0.000 1.091 194 A CA -0.722 51.439 52.037 0.205 0.000 0.704 194 A CB 0.943 20.220 19.000 0.461 0.000 1.300 194 A HN 0.707 nan 8.150 nan 0.000 0.406 195 D N 0.660 121.143 120.400 0.140 0.000 2.362 195 D HA 0.346 4.986 4.640 0.000 0.000 0.242 195 D C -0.101 176.286 176.300 0.146 0.000 1.132 195 D CA 0.428 54.488 54.000 0.100 0.000 0.907 195 D CB 0.741 41.596 40.800 0.091 0.000 1.195 195 D HN 0.402 nan 8.370 nan 0.000 0.429 196 R N 0.153 120.701 120.500 0.079 0.000 2.393 196 R HA 0.310 4.650 4.340 0.000 0.000 0.310 196 R C 0.168 176.503 176.300 0.058 0.000 0.968 196 R CA -0.630 55.521 56.100 0.085 0.000 0.867 196 R CB 1.310 31.612 30.300 0.004 0.000 1.124 196 R HN 0.445 nan 8.270 nan 0.000 0.450 197 T N -0.306 114.279 114.554 0.053 0.000 2.856 197 T HA 0.041 4.391 4.350 0.000 0.000 0.306 197 T C 1.067 175.790 174.700 0.039 0.000 1.062 197 T CA -0.731 61.391 62.100 0.037 0.000 1.083 197 T CB 0.648 69.529 68.868 0.022 0.000 0.984 197 T HN 0.424 nan 8.240 nan 0.000 0.542 198 N N 0.133 118.853 118.700 0.033 0.000 2.364 198 N HA -0.071 4.669 4.740 0.000 0.000 0.183 198 N C 1.528 177.062 175.510 0.040 0.000 1.022 198 N CA 0.478 53.548 53.050 0.033 0.000 0.883 198 N CB -0.500 38.002 38.487 0.026 0.000 0.965 198 N HN 0.539 nan 8.380 nan 0.000 0.438 199 L N 1.456 122.705 121.223 0.043 0.000 2.156 199 L HA -0.064 4.276 4.340 0.000 0.000 0.208 199 L C 2.082 179.002 176.870 0.084 0.000 1.095 199 L CA 1.413 56.284 54.840 0.051 0.000 0.770 199 L CB -0.254 41.829 42.059 0.041 0.000 0.914 199 L HN 0.068 nan 8.230 nan 0.000 0.439 200 Q N -0.940 118.923 119.800 0.106 0.000 2.230 200 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 200 Q C 1.805 177.890 176.000 0.141 0.000 0.963 200 Q CA 1.088 56.997 55.803 0.177 0.000 0.866 200 Q CB 0.036 28.845 28.738 0.119 0.000 0.931 200 Q HN 0.485 nan 8.270 nan 0.000 0.452 201 E N 0.175 120.424 120.200 0.082 0.000 2.285 201 E HA -0.052 4.298 4.350 0.000 0.000 0.194 201 E C 1.640 178.277 176.600 0.062 0.000 0.997 201 E CA 0.685 57.123 56.400 0.064 0.000 0.845 201 E CB 0.134 29.859 29.700 0.042 0.000 0.782 201 E HN 0.296 nan 8.360 nan 0.000 0.491 202 A N 1.064 123.921 122.820 0.061 0.000 2.119 202 A HA -0.070 4.250 4.320 0.000 0.000 0.216 202 A C 1.088 178.702 177.584 0.051 0.000 1.152 202 A CA 0.350 52.416 52.037 0.048 0.000 0.708 202 A CB 0.032 19.056 19.000 0.039 0.000 0.805 202 A HN 0.031 nan 8.150 nan 0.000 0.460 203 Q N 0.361 120.204 119.800 0.072 0.000 2.297 203 Q HA 0.172 4.512 4.340 0.000 0.000 0.267 203 Q C -1.970 174.066 176.000 0.059 0.000 1.006 203 Q CA -1.973 53.869 55.803 0.065 0.000 0.896 203 Q CB 0.379 29.173 28.738 0.093 0.000 1.186 203 Q HN 0.287 nan 8.270 nan 0.000 0.392 204 P HA 0.004 nan 4.420 nan 0.000 0.244 204 P C -0.312 177.011 177.300 0.038 0.000 1.211 204 P CA 0.623 63.743 63.100 0.034 0.000 0.760 204 P CB 0.331 32.045 31.700 0.024 0.000 0.961 205 L N -0.270 120.983 121.223 0.049 0.000 2.372 205 L HA 0.687 5.027 4.340 0.000 0.000 0.274 205 L C 0.228 177.166 176.870 0.113 0.000 0.988 205 L CA -0.322 54.552 54.840 0.057 0.000 0.833 205 L CB 1.807 43.879 42.059 0.021 0.000 1.236 205 L HN 0.047 nan 8.230 nan 0.000 0.410 206 G N 2.471 111.334 108.800 0.105 0.000 2.911 206 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 206 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 206 G C -1.485 173.465 174.900 0.083 0.000 1.136 206 G CA -0.814 44.361 45.100 0.125 0.000 0.764 206 G HN 0.732 nan 8.290 nan 0.000 0.626 207 N N 0.928 119.659 118.700 0.052 0.000 2.500 207 N HA 0.710 5.450 4.740 0.000 0.000 0.291 207 N C -0.069 175.449 175.510 0.014 0.000 1.092 207 N CA 0.052 53.122 53.050 0.033 0.000 0.890 207 N CB 1.803 40.309 38.487 0.031 0.000 1.466 207 N HN 1.963 nan 8.380 nan 0.000 0.507 208 G N 1.901 110.703 108.800 0.004 0.000 2.358 208 G HA2 0.015 3.975 3.960 0.000 0.000 0.303 208 G HA3 0.015 3.975 3.960 0.000 0.000 0.303 208 G C -0.391 174.498 174.900 -0.019 0.000 1.537 208 G CA -0.524 44.569 45.100 -0.011 0.000 0.928 208 G HN 0.468 nan 8.290 nan 0.000 0.656 209 K N -0.711 119.680 120.400 -0.015 0.000 2.242 209 K HA 0.140 4.460 4.320 0.000 0.000 0.200 209 K C 0.713 177.298 176.600 -0.025 0.000 1.050 209 K CA 0.575 56.856 56.287 -0.010 0.000 0.981 209 K CB 0.247 32.750 32.500 0.004 0.000 0.795 209 K HN 0.226 nan 8.250 nan 0.000 0.477 210 K N 1.008 121.383 120.400 -0.041 0.000 2.274 210 K HA 0.367 4.687 4.320 0.000 0.000 0.262 210 K C -1.512 175.002 176.600 -0.143 0.000 0.961 210 K CA -0.356 55.892 56.287 -0.064 0.000 0.833 210 K CB 1.790 34.274 32.500 -0.026 0.000 1.102 210 K HN 0.040 nan 8.250 nan 0.000 0.436 211 A N 4.014 126.673 122.820 -0.269 0.000 2.290 211 A HA 0.449 4.769 4.320 0.000 0.000 0.310 211 A C -0.883 176.471 177.584 -0.384 0.000 1.202 211 A CA -0.508 51.248 52.037 -0.467 0.000 0.837 211 A CB 0.410 18.766 19.000 -1.073 0.000 1.139 211 A HN 0.802 nan 8.150 nan 0.000 0.509 212 E N 1.267 121.308 120.200 -0.264 0.000 2.212 212 E HA 0.487 4.837 4.350 0.000 0.000 0.268 212 E C -1.182 175.333 176.600 -0.141 0.000 0.902 212 E CA -0.500 55.779 56.400 -0.202 0.000 0.779 212 E CB 1.999 31.673 29.700 -0.043 0.000 1.172 212 E HN 0.700 nan 8.360 nan 0.000 0.409 213 Q N 3.220 122.917 119.800 -0.172 0.000 2.269 213 Q HA 0.308 4.648 4.340 0.000 0.000 0.263 213 Q C -1.476 174.530 176.000 0.011 0.000 0.983 213 Q CA -0.748 55.026 55.803 -0.048 0.000 0.777 213 Q CB 1.897 30.653 28.738 0.030 0.000 1.273 213 Q HN 0.555 nan 8.270 nan 0.000 0.440 214 W N 1.787 123.049 121.300 -0.063 0.000 3.022 214 W HA 0.890 5.550 4.660 -0.000 0.000 0.335 214 W C -2.011 174.505 176.519 -0.005 0.000 1.133 214 W CA -0.997 56.361 57.345 0.022 0.000 1.219 214 W CB 1.011 30.599 29.460 0.213 0.000 1.409 214 W HN 0.656 nan 8.180 nan 0.000 0.507 215 A N 2.583 125.415 122.820 0.021 0.000 2.549 215 A HA 0.808 5.128 4.320 0.000 0.000 0.297 215 A C -0.691 176.899 177.584 0.010 0.000 1.061 215 A CA -0.544 51.371 52.037 -0.204 0.000 0.690 215 A CB 1.602 20.488 19.000 -0.190 0.000 1.287 215 A HN 0.785 nan 8.150 nan 0.000 0.402 216 T N -0.976 113.566 114.554 -0.021 0.000 2.924 216 T HA 0.898 5.248 4.350 0.000 0.000 0.291 216 T C -0.006 174.655 174.700 -0.064 0.000 1.045 216 T CA -0.295 61.829 62.100 0.040 0.000 1.015 216 T CB 1.986 70.972 68.868 0.197 0.000 1.103 216 T HN 1.955 nan 8.240 nan 0.000 0.496 217 G N 0.552 109.267 108.800 -0.141 0.000 2.733 217 G HA2 0.617 4.577 3.960 0.000 0.000 0.297 217 G HA3 0.617 4.577 3.960 0.000 0.000 0.297 217 G C -2.095 172.777 174.900 -0.047 0.000 1.422 217 G CA -0.884 44.103 45.100 -0.187 0.000 0.942 217 G HN 0.747 nan 8.290 nan 0.000 0.510 218 L N 1.013 122.299 121.223 0.106 0.000 2.410 218 L HA 0.700 5.040 4.340 0.000 0.000 0.270 218 L C -0.130 176.867 176.870 0.213 0.000 0.983 218 L CA -0.618 54.336 54.840 0.190 0.000 0.822 218 L CB 2.509 44.650 42.059 0.137 0.000 1.285 218 L HN 0.824 nan 8.230 nan 0.000 0.409 219 K N 1.590 122.117 120.400 0.211 0.000 2.512 219 K HA 0.613 4.933 4.320 0.000 0.000 0.263 219 K C -1.831 174.763 176.600 -0.010 0.000 0.966 219 K CA -0.926 55.352 56.287 -0.015 0.000 0.851 219 K CB 2.300 34.636 32.500 -0.274 0.000 1.395 219 K HN 0.364 nan 8.250 nan 0.000 0.440 220 Y N 1.606 121.720 120.300 -0.309 0.000 2.376 220 Y HA 0.315 4.865 4.550 0.001 0.000 0.326 220 Y C -1.539 174.119 175.900 -0.403 0.000 0.970 220 Y CA -0.753 57.089 58.100 -0.429 0.000 1.248 220 Y CB 1.572 39.754 38.460 -0.463 0.000 1.117 220 Y HN 0.861 nan 8.280 nan 0.000 0.476 221 D N 5.171 125.132 120.400 -0.732 0.000 2.456 221 D HA 0.646 5.286 4.640 0.000 0.000 0.287 221 D C -1.371 174.559 176.300 -0.617 0.000 1.186 221 D CA 0.037 53.737 54.000 -0.500 0.000 0.916 221 D CB 0.166 40.823 40.800 -0.239 0.000 1.029 221 D HN 0.656 nan 8.370 nan 0.000 0.498 222 A N 2.219 124.545 122.820 -0.823 0.000 2.604 222 A HA 0.583 4.903 4.320 0.000 0.000 0.295 222 A C -0.049 177.320 177.584 -0.358 0.000 1.067 222 A CA -0.889 50.781 52.037 -0.613 0.000 0.683 222 A CB 0.671 19.230 19.000 -0.735 0.000 1.281 222 A HN 0.403 nan 8.150 nan 0.000 0.407 223 N N 1.923 120.496 118.700 -0.212 0.000 2.725 223 N HA -0.205 4.535 4.740 0.000 0.000 0.251 223 N C 0.172 175.596 175.510 -0.144 0.000 1.031 223 N CA 0.638 53.620 53.050 -0.113 0.000 0.720 223 N CB -0.896 37.588 38.487 -0.005 0.000 0.930 223 N HN 0.747 nan 8.380 nan 0.000 0.543 224 N N -2.251 116.297 118.700 -0.254 0.000 2.828 224 N HA -0.202 4.538 4.740 0.000 0.000 0.248 224 N C -0.647 174.610 175.510 -0.421 0.000 1.044 224 N CA 1.502 54.288 53.050 -0.439 0.000 0.851 224 N CB -0.906 37.161 38.487 -0.701 0.000 1.136 224 N HN 0.587 nan 8.380 nan 0.000 0.572 225 I N 0.251 120.744 120.570 -0.128 0.000 2.404 225 I HA 0.301 4.471 4.170 0.000 0.000 0.293 225 I C -0.391 175.774 176.117 0.079 0.000 0.992 225 I CA -0.803 60.544 61.300 0.079 0.000 1.149 225 I CB 1.424 39.579 38.000 0.259 0.000 1.315 225 I HN -0.065 nan 8.210 nan 0.000 0.446 226 Y N 7.092 127.379 120.300 -0.022 0.000 2.349 226 Y HA 0.594 5.144 4.550 0.000 0.000 0.324 226 Y C -1.402 174.512 175.900 0.022 0.000 1.005 226 Y CA -0.606 57.466 58.100 -0.046 0.000 1.240 226 Y CB 1.121 39.526 38.460 -0.091 0.000 1.117 226 Y HN 0.389 nan 8.280 nan 0.000 0.463 227 L N 6.085 127.179 121.223 -0.214 0.000 2.353 227 L HA 0.806 5.146 4.340 0.000 0.000 0.270 227 L C -0.481 176.258 176.870 -0.218 0.000 1.003 227 L CA -0.676 54.097 54.840 -0.112 0.000 0.862 227 L CB 1.309 43.367 42.059 -0.001 0.000 1.221 227 L HN 0.697 nan 8.230 nan 0.000 0.430 228 A N 2.971 125.683 122.820 -0.181 0.000 2.350 228 A HA 0.963 5.283 4.320 0.000 0.000 0.324 228 A C -0.621 176.980 177.584 0.028 0.000 1.118 228 A CA -0.454 51.518 52.037 -0.108 0.000 0.783 228 A CB 1.714 20.645 19.000 -0.115 0.000 1.236 228 A HN 0.671 nan 8.150 nan 0.000 0.457 229 A N 2.442 125.302 122.820 0.066 0.000 2.375 229 A HA 0.694 5.014 4.320 0.000 0.000 0.295 229 A C -0.759 176.864 177.584 0.064 0.000 1.066 229 A CA -0.570 51.506 52.037 0.066 0.000 0.722 229 A CB 0.839 19.874 19.000 0.059 0.000 1.206 229 A HN 0.874 nan 8.150 nan 0.000 0.435 230 N N 0.355 119.084 118.700 0.048 0.000 2.314 230 N HA 0.627 5.367 4.740 0.000 0.000 0.304 230 N C -1.774 173.769 175.510 0.056 0.000 1.073 230 N CA -0.360 52.700 53.050 0.015 0.000 0.822 230 N CB 2.034 40.503 38.487 -0.031 0.000 1.280 230 N HN 0.662 nan 8.380 nan 0.000 0.489 231 Y N 0.743 120.963 120.300 -0.133 0.000 2.354 231 Y HA 0.627 5.177 4.550 -0.000 0.000 0.330 231 Y C -0.745 174.937 175.900 -0.363 0.000 1.011 231 Y CA -0.540 57.447 58.100 -0.187 0.000 1.099 231 Y CB 1.399 39.784 38.460 -0.126 0.000 1.179 231 Y HN 0.552 nan 8.280 nan 0.000 0.442 232 G N 4.262 112.490 108.800 -0.952 0.000 2.659 232 G HA2 0.621 4.581 3.960 0.000 0.000 0.296 232 G HA3 0.621 4.581 3.960 0.000 0.000 0.296 232 G C -1.885 172.382 174.900 -1.055 0.000 1.369 232 G CA -0.947 43.538 45.100 -1.025 0.000 0.937 232 G HN 0.547 nan 8.290 nan 0.000 0.485 233 E N 0.071 119.610 120.200 -1.102 0.000 2.275 233 E HA 0.537 4.887 4.350 0.000 0.000 0.270 233 E C -0.742 175.690 176.600 -0.281 0.000 0.882 233 E CA -0.824 55.234 56.400 -0.570 0.000 0.758 233 E CB 2.525 32.047 29.700 -0.297 0.000 1.195 233 E HN 0.621 nan 8.360 nan 0.000 0.419 234 T N 0.397 114.881 114.554 -0.116 0.000 2.887 234 T HA 0.600 4.950 4.350 0.000 0.000 0.288 234 T C -0.352 174.347 174.700 -0.000 0.000 1.021 234 T CA -1.155 60.925 62.100 -0.035 0.000 1.000 234 T CB 1.350 70.206 68.868 -0.020 0.000 1.034 234 T HN 0.195 nan 8.240 nan 0.000 0.467 235 R N 2.949 123.440 120.500 -0.014 0.000 2.409 235 R HA 0.397 4.737 4.340 0.000 0.000 0.313 235 R C -0.272 175.974 176.300 -0.091 0.000 0.953 235 R CA -0.707 55.381 56.100 -0.020 0.000 0.849 235 R CB 0.737 31.042 30.300 0.008 0.000 1.171 235 R HN 0.907 nan 8.270 nan 0.000 0.458 236 N N 1.195 119.861 118.700 -0.056 0.000 2.727 236 N HA -0.244 4.496 4.740 0.000 0.000 0.249 236 N C 0.134 175.500 175.510 -0.239 0.000 1.048 236 N CA 1.261 54.255 53.050 -0.094 0.000 0.714 236 N CB -0.798 37.615 38.487 -0.123 0.000 0.959 236 N HN 0.791 nan 8.380 nan 0.000 0.544 237 A N -1.512 121.247 122.820 -0.103 0.000 1.878 237 A HA 0.173 4.493 4.320 0.000 0.000 0.201 237 A C 0.756 178.504 177.584 0.273 0.000 1.684 237 A CA 0.520 52.506 52.037 -0.086 0.000 1.113 237 A CB 0.238 19.125 19.000 -0.188 0.000 1.131 237 A HN 0.177 nan 8.150 nan 0.000 0.472 238 T N 4.143 118.810 114.554 0.187 0.000 2.799 238 T HA 0.420 4.770 4.350 0.000 0.000 0.296 238 T C -2.748 171.979 174.700 0.046 0.000 0.947 238 T CA -0.549 61.590 62.100 0.065 0.000 1.141 238 T CB 0.788 69.673 68.868 0.029 0.000 0.891 238 T HN 0.137 nan 8.240 nan 0.000 0.533 239 P HA 0.354 nan 4.420 nan 0.000 0.276 239 P C -0.453 176.628 177.300 -0.364 0.000 1.235 239 P CA -0.426 62.396 63.100 -0.464 0.000 0.772 239 P CB 0.248 31.628 31.700 -0.532 0.000 0.871 240 I N -0.897 119.496 120.570 -0.296 0.000 2.828 240 I HA 0.763 4.933 4.170 0.000 0.000 0.302 240 I C -0.939 175.085 176.117 -0.154 0.000 1.101 240 I CA -0.735 60.466 61.300 -0.164 0.000 1.031 240 I CB 2.721 40.676 38.000 -0.076 0.000 1.231 240 I HN 0.047 nan 8.210 nan 0.000 0.427 241 T N 2.472 116.969 114.554 -0.096 0.000 2.928 241 T HA 0.305 4.655 4.350 0.000 0.000 0.296 241 T C -0.690 173.988 174.700 -0.036 0.000 1.000 241 T CA -0.467 61.586 62.100 -0.079 0.000 0.989 241 T CB 1.094 69.907 68.868 -0.090 0.000 1.005 241 T HN 0.619 nan 8.240 nan 0.000 0.442 242 N N 2.567 121.258 118.700 -0.014 0.000 2.415 242 N HA 0.193 4.933 4.740 0.000 0.000 0.246 242 N C 1.098 176.610 175.510 0.003 0.000 1.078 242 N CA -0.439 52.631 53.050 0.034 0.000 0.942 242 N CB 0.772 39.300 38.487 0.067 0.000 1.140 242 N HN 0.368 nan 8.380 nan 0.000 0.501 243 K N 2.624 122.986 120.400 -0.064 0.000 2.217 243 K HA -0.034 4.286 4.320 0.000 0.000 0.202 243 K C 0.979 177.449 176.600 -0.216 0.000 1.051 243 K CA 0.963 57.133 56.287 -0.196 0.000 0.952 243 K CB -0.069 32.226 32.500 -0.343 0.000 0.736 243 K HN 0.506 nan 8.250 nan 0.000 0.453 244 F N 0.915 120.862 119.950 -0.004 0.000 2.259 244 F HA -0.103 4.424 4.527 0.000 0.000 0.298 244 F C 2.338 178.136 175.800 -0.003 0.000 1.088 244 F CA 1.342 59.341 58.000 -0.001 0.000 1.358 244 F CB -0.326 38.675 39.000 0.002 0.000 1.040 244 F HN 0.056 nan 8.300 nan 0.000 0.505 245 T N -4.673 109.977 114.554 0.159 0.000 3.040 245 T HA 0.188 4.538 4.350 0.000 0.000 0.266 245 T C 0.462 175.186 174.700 0.041 0.000 1.005 245 T CA 0.030 62.184 62.100 0.090 0.000 0.906 245 T CB -0.412 68.504 68.868 0.081 0.000 1.082 245 T HN 0.099 nan 8.240 nan 0.000 0.531 246 N N 1.291 120.002 118.700 0.019 0.000 2.708 246 N HA -0.142 4.598 4.740 0.000 0.000 0.255 246 N C -1.294 174.210 175.510 -0.009 0.000 1.046 246 N CA 0.948 53.993 53.050 -0.009 0.000 0.715 246 N CB -1.511 36.969 38.487 -0.011 0.000 0.895 246 N HN 0.569 nan 8.380 nan 0.000 0.545 247 T N 0.514 115.063 114.554 -0.009 0.000 2.809 247 T HA 0.497 4.847 4.350 0.000 0.000 0.284 247 T C -0.477 174.198 174.700 -0.041 0.000 0.992 247 T CA -0.515 61.577 62.100 -0.014 0.000 0.957 247 T CB 1.622 70.494 68.868 0.006 0.000 0.942 247 T HN 0.234 nan 8.240 nan 0.000 0.439 248 S N 2.110 117.773 115.700 -0.062 0.000 2.473 248 S HA 0.890 5.360 4.470 0.000 0.000 0.307 248 S C 0.234 174.751 174.600 -0.138 0.000 1.094 248 S CA -0.046 58.084 58.200 -0.116 0.000 1.070 248 S CB 0.992 64.114 63.200 -0.130 0.000 1.019 248 S HN 1.031 nan 8.310 nan 0.000 0.480 249 G N 3.069 111.734 108.800 -0.224 0.000 2.795 249 G HA2 0.542 4.502 3.960 0.000 0.000 0.127 249 G HA3 0.542 4.502 3.960 0.000 0.000 0.127 249 G C -1.831 172.753 174.900 -0.526 0.000 1.203 249 G CA -0.442 44.517 45.100 -0.234 0.000 1.145 249 G HN 0.573 nan 8.290 nan 0.000 0.580 250 F N 0.751 120.694 119.950 -0.012 0.000 2.588 250 F HA 0.715 5.242 4.527 -0.000 0.000 0.310 250 F C 0.512 176.302 175.800 -0.017 0.000 1.082 250 F CA -0.563 57.427 58.000 -0.018 0.000 0.929 250 F CB 2.463 41.470 39.000 0.012 0.000 1.254 250 F HN 0.608 nan 8.300 nan 0.000 0.455 251 A N 1.985 124.902 122.820 0.163 0.000 2.450 251 A HA 0.187 4.507 4.320 0.000 0.000 0.255 251 A C 1.049 178.688 177.584 0.092 0.000 1.096 251 A CA -0.304 51.787 52.037 0.091 0.000 0.778 251 A CB 0.132 19.165 19.000 0.054 0.000 1.031 251 A HN 0.861 nan 8.150 nan 0.000 0.494 252 N N 0.820 119.560 118.700 0.067 0.000 2.244 252 N HA -0.053 4.687 4.740 0.000 0.000 0.183 252 N C 0.207 175.739 175.510 0.037 0.000 1.016 252 N CA 1.208 54.288 53.050 0.049 0.000 0.866 252 N CB 0.013 38.526 38.487 0.043 0.000 0.980 252 N HN 0.755 nan 8.380 nan 0.000 0.430 253 K N -0.201 120.221 120.400 0.037 0.000 2.569 253 K HA 0.159 4.479 4.320 0.000 0.000 0.259 253 K C -1.616 174.998 176.600 0.024 0.000 0.932 253 K CA -0.473 55.833 56.287 0.033 0.000 0.833 253 K CB 1.317 33.841 32.500 0.040 0.000 1.340 253 K HN -0.006 nan 8.250 nan 0.000 0.429 254 T N 0.074 114.630 114.554 0.004 0.000 2.906 254 T HA 0.470 4.820 4.350 0.000 0.000 0.295 254 T C -0.875 173.784 174.700 -0.069 0.000 1.061 254 T CA -0.889 61.199 62.100 -0.019 0.000 1.000 254 T CB 1.853 70.710 68.868 -0.018 0.000 1.103 254 T HN 0.504 nan 8.240 nan 0.000 0.486 255 Q N 1.496 121.253 119.800 -0.072 0.000 2.347 255 Q HA 0.386 4.726 4.340 0.000 0.000 0.265 255 Q C -1.497 174.416 176.000 -0.145 0.000 1.024 255 Q CA -0.829 54.900 55.803 -0.122 0.000 0.731 255 Q CB 1.533 30.276 28.738 0.009 0.000 1.245 255 Q HN 0.622 nan 8.270 nan 0.000 0.472 256 D N 2.091 122.312 120.400 -0.298 0.000 2.217 256 D HA 0.417 5.057 4.640 0.000 0.000 0.243 256 D C -0.691 175.501 176.300 -0.180 0.000 1.054 256 D CA -0.426 53.439 54.000 -0.226 0.000 0.838 256 D CB 2.372 43.032 40.800 -0.234 0.000 1.162 256 D HN 0.106 nan 8.370 nan 0.000 0.472 257 V N 2.924 122.785 119.914 -0.088 0.000 2.483 257 V HA 0.355 4.475 4.120 0.000 0.000 0.297 257 V C -0.660 175.377 176.094 -0.095 0.000 1.027 257 V CA -0.761 61.542 62.300 0.005 0.000 0.855 257 V CB 2.079 33.965 31.823 0.105 0.000 0.995 257 V HN 0.365 nan 8.190 nan 0.000 0.424 258 L N 6.130 127.327 121.223 -0.043 0.000 2.385 258 L HA 0.683 5.023 4.340 0.000 0.000 0.273 258 L C -0.717 176.161 176.870 0.013 0.000 0.990 258 L CA -0.299 54.501 54.840 -0.067 0.000 0.821 258 L CB 1.862 43.886 42.059 -0.058 0.000 1.279 258 L HN 0.533 nan 8.230 nan 0.000 0.412 259 L N 3.767 125.005 121.223 0.024 0.000 2.436 259 L HA 0.739 5.079 4.340 0.000 0.000 0.268 259 L C -0.838 176.081 176.870 0.081 0.000 0.974 259 L CA -0.669 54.217 54.840 0.077 0.000 0.826 259 L CB 2.744 44.880 42.059 0.128 0.000 1.291 259 L HN 0.188 nan 8.230 nan 0.000 0.406 260 V N 1.908 121.878 119.914 0.094 0.000 2.686 260 V HA 0.811 4.931 4.120 0.000 0.000 0.306 260 V C -0.597 175.576 176.094 0.132 0.000 1.065 260 V CA -0.504 61.875 62.300 0.130 0.000 0.894 260 V CB 1.984 33.917 31.823 0.182 0.000 1.004 260 V HN 0.796 nan 8.190 nan 0.000 0.424 261 A N 4.666 127.574 122.820 0.146 0.000 2.375 261 A HA 0.849 5.169 4.320 0.000 0.000 0.291 261 A C -0.783 176.899 177.584 0.163 0.000 1.160 261 A CA -0.497 51.624 52.037 0.139 0.000 0.747 261 A CB 1.203 20.269 19.000 0.110 0.000 1.170 261 A HN 0.774 nan 8.150 nan 0.000 0.458 262 Q N 0.577 120.492 119.800 0.191 0.000 2.389 262 Q HA 0.556 4.896 4.340 0.000 0.000 0.277 262 Q C -1.974 174.128 176.000 0.171 0.000 1.082 262 Q CA -0.644 55.262 55.803 0.171 0.000 0.810 262 Q CB 3.094 31.915 28.738 0.138 0.000 1.374 262 Q HN 0.745 nan 8.270 nan 0.000 0.422 263 Y N 0.928 121.203 120.300 -0.043 0.000 2.477 263 Y HA 0.361 4.911 4.550 0.001 0.000 0.347 263 Y C -1.273 174.469 175.900 -0.263 0.000 0.981 263 Y CA -0.711 57.277 58.100 -0.188 0.000 1.033 263 Y CB 2.167 40.441 38.460 -0.310 0.000 1.245 263 Y HN 0.543 nan 8.280 nan 0.000 0.455 264 Q N 4.934 124.199 119.800 -0.891 0.000 2.372 264 Q HA 0.420 4.760 4.340 0.000 0.000 0.259 264 Q C -1.925 173.593 176.000 -0.804 0.000 0.993 264 Q CA -0.267 55.158 55.803 -0.630 0.000 0.854 264 Q CB 0.336 28.800 28.738 -0.457 0.000 1.231 264 Q HN 0.558 nan 8.270 nan 0.000 0.462 265 F N 1.622 121.358 119.950 -0.356 0.000 2.406 265 F HA 0.160 4.687 4.527 -0.000 0.000 0.327 265 F C 1.300 176.867 175.800 -0.388 0.000 1.153 265 F CA -0.118 57.670 58.000 -0.353 0.000 1.218 265 F CB 0.837 39.421 39.000 -0.694 0.000 1.215 265 F HN 0.599 nan 8.300 nan 0.000 0.570 266 D N 1.091 121.493 120.400 0.003 0.000 2.312 266 D HA -0.137 4.503 4.640 0.000 0.000 0.211 266 D C 1.661 177.994 176.300 0.055 0.000 0.964 266 D CA 1.211 55.223 54.000 0.020 0.000 0.877 266 D CB -0.172 40.696 40.800 0.112 0.000 0.924 266 D HN 0.497 nan 8.370 nan 0.000 0.515 267 F N -1.785 118.235 119.950 0.118 0.000 2.765 267 F HA 0.476 5.003 4.527 -0.000 0.000 0.302 267 F C 1.509 177.301 175.800 -0.014 0.000 1.111 267 F CA 0.240 58.285 58.000 0.077 0.000 1.359 267 F CB 0.320 39.383 39.000 0.106 0.000 1.097 267 F HN -0.047 nan 8.300 nan 0.000 0.577 268 G N 0.741 109.357 108.800 -0.307 0.000 2.391 268 G HA2 -0.218 3.742 3.960 0.000 0.000 0.204 268 G HA3 -0.218 3.742 3.960 0.000 0.000 0.204 268 G C -0.299 174.388 174.900 -0.355 0.000 1.012 268 G CA -0.219 44.618 45.100 -0.437 0.000 0.651 268 G HN 0.355 nan 8.290 nan 0.000 0.494 269 L N 1.871 122.937 121.223 -0.260 0.000 2.410 269 L HA 0.696 5.036 4.340 0.000 0.000 0.273 269 L C 0.745 177.700 176.870 0.141 0.000 1.152 269 L CA 0.142 55.020 54.840 0.064 0.000 0.855 269 L CB 0.669 42.829 42.059 0.169 0.000 1.129 269 L HN 0.272 nan 8.230 nan 0.000 0.463 270 R N 5.850 126.457 120.500 0.178 0.000 2.547 270 R HA 0.416 4.756 4.340 0.000 0.000 0.280 270 R C -2.554 173.857 176.300 0.185 0.000 1.630 270 R CA -1.744 54.460 56.100 0.173 0.000 1.470 270 R CB 0.864 31.279 30.300 0.193 0.000 1.178 270 R HN 0.453 nan 8.270 nan 0.000 0.591 271 P HA 0.038 nan 4.420 nan 0.000 0.269 271 P C -0.999 176.408 177.300 0.179 0.000 1.215 271 P CA -0.071 63.166 63.100 0.227 0.000 0.780 271 P CB 1.247 33.125 31.700 0.297 0.000 0.898 272 S N 1.640 117.438 115.700 0.164 0.000 2.614 272 S HA 0.656 5.126 4.470 0.000 0.000 0.275 272 S C -1.351 173.344 174.600 0.158 0.000 1.161 272 S CA -0.508 57.781 58.200 0.149 0.000 0.969 272 S CB -0.044 63.231 63.200 0.125 0.000 1.059 272 S HN 0.139 nan 8.310 nan 0.000 0.482 273 I N 3.828 124.492 120.570 0.157 0.000 2.447 273 I HA 0.776 4.946 4.170 0.000 0.000 0.287 273 I C -0.008 176.209 176.117 0.167 0.000 1.023 273 I CA -0.068 61.332 61.300 0.166 0.000 1.083 273 I CB 1.702 39.795 38.000 0.154 0.000 1.245 273 I HN 0.759 nan 8.210 nan 0.000 0.434 274 A N 4.998 127.927 122.820 0.182 0.000 2.515 274 A HA 0.841 5.161 4.320 0.000 0.000 0.296 274 A C -2.025 175.633 177.584 0.123 0.000 1.094 274 A CA -0.575 51.552 52.037 0.149 0.000 0.718 274 A CB 1.511 20.592 19.000 0.136 0.000 1.307 274 A HN 0.565 nan 8.150 nan 0.000 0.408 275 Y N 0.206 120.415 120.300 -0.152 0.000 2.442 275 Y HA 0.687 5.236 4.550 -0.000 0.000 0.344 275 Y C -0.634 174.988 175.900 -0.463 0.000 0.976 275 Y CA -0.252 57.600 58.100 -0.413 0.000 1.040 275 Y CB 2.405 40.629 38.460 -0.393 0.000 1.228 275 Y HN 0.652 nan 8.280 nan 0.000 0.451 276 T N 6.543 120.227 114.554 -1.450 0.000 2.991 276 T HA 0.408 4.758 4.350 0.000 0.000 0.303 276 T C -1.587 172.366 174.700 -1.245 0.000 1.015 276 T CA -0.961 60.430 62.100 -1.182 0.000 1.007 276 T CB 1.272 69.454 68.868 -1.142 0.000 1.034 276 T HN 0.549 nan 8.240 nan 0.000 0.446 277 K N 1.790 121.724 120.400 -0.777 0.000 2.565 277 K HA 0.598 4.918 4.320 0.000 0.000 0.249 277 K C -1.482 174.984 176.600 -0.225 0.000 0.958 277 K CA -0.513 55.494 56.287 -0.467 0.000 0.806 277 K CB 1.647 33.939 32.500 -0.347 0.000 1.194 277 K HN 0.573 nan 8.250 nan 0.000 0.434 278 S N 4.264 119.878 115.700 -0.142 0.000 2.733 278 S HA 0.393 4.863 4.470 0.000 0.000 0.294 278 S C -1.681 172.906 174.600 -0.021 0.000 1.149 278 S CA -0.858 57.302 58.200 -0.067 0.000 1.034 278 S CB 0.456 63.636 63.200 -0.032 0.000 1.015 278 S HN 0.599 nan 8.310 nan 0.000 0.486 279 K N 2.898 123.291 120.400 -0.011 0.000 2.292 279 K HA 0.838 5.158 4.320 0.000 0.000 0.257 279 K C -0.449 176.162 176.600 0.017 0.000 0.940 279 K CA -0.925 55.369 56.287 0.012 0.000 0.811 279 K CB 1.816 34.328 32.500 0.020 0.000 1.120 279 K HN 0.438 nan 8.250 nan 0.000 0.428 280 A N 3.437 126.273 122.820 0.027 0.000 2.316 280 A HA 0.464 4.784 4.320 0.000 0.000 0.284 280 A C -0.672 176.931 177.584 0.031 0.000 1.115 280 A CA -0.684 51.371 52.037 0.029 0.000 0.812 280 A CB 0.522 19.542 19.000 0.033 0.000 1.064 280 A HN 0.688 nan 8.150 nan 0.000 0.489 281 K N 1.040 121.459 120.400 0.032 0.000 2.385 281 K HA 0.370 4.690 4.320 0.000 0.000 0.248 281 K C -1.008 175.612 176.600 0.035 0.000 0.955 281 K CA -0.660 55.647 56.287 0.034 0.000 0.816 281 K CB 1.462 33.984 32.500 0.037 0.000 1.250 281 K HN 0.726 nan 8.250 nan 0.000 0.434 282 D N 0.063 120.482 120.400 0.032 0.000 2.837 282 D HA -0.141 4.499 4.640 0.000 0.000 0.230 282 D C -0.220 176.100 176.300 0.033 0.000 1.152 282 D CA 0.645 54.664 54.000 0.031 0.000 0.736 282 D CB -1.466 39.353 40.800 0.032 0.000 1.084 282 D HN 0.139 nan 8.370 nan 0.000 0.429 283 V N 1.270 121.203 119.914 0.032 0.000 2.572 283 V HA -0.040 4.080 4.120 0.000 0.000 0.291 283 V C 1.118 177.230 176.094 0.030 0.000 1.039 283 V CA -0.136 62.184 62.300 0.034 0.000 1.055 283 V CB 1.108 32.951 31.823 0.033 0.000 0.969 283 V HN 0.018 nan 8.190 nan 0.000 0.482 284 E N 4.265 124.484 120.200 0.031 0.000 2.341 284 E HA 0.215 4.565 4.350 0.000 0.000 0.256 284 E C 1.257 177.871 176.600 0.024 0.000 1.125 284 E CA 0.889 57.305 56.400 0.028 0.000 0.939 284 E CB 0.046 29.764 29.700 0.030 0.000 0.991 284 E HN 1.049 nan 8.360 nan 0.000 0.458 285 G N 2.942 111.753 108.800 0.019 0.000 2.258 285 G HA2 -0.309 3.651 3.960 0.000 0.000 0.233 285 G HA3 -0.309 3.651 3.960 0.000 0.000 0.233 285 G C 0.834 175.740 174.900 0.010 0.000 1.006 285 G CA 0.275 45.383 45.100 0.013 0.000 0.620 285 G HN 0.513 nan 8.290 nan 0.000 0.511 286 I N -0.826 119.754 120.570 0.016 0.000 3.534 286 I HA 0.535 4.705 4.170 0.000 0.000 0.251 286 I C 2.201 178.328 176.117 0.017 0.000 1.136 286 I CA 1.052 62.361 61.300 0.014 0.000 1.475 286 I CB 0.137 38.151 38.000 0.022 0.000 1.526 286 I HN 1.009 nan 8.210 nan 0.000 0.454 287 G N 0.894 109.707 108.800 0.023 0.000 3.662 287 G HA2 -0.199 3.761 3.960 0.000 0.000 0.251 287 G HA3 -0.199 3.761 3.960 0.000 0.000 0.251 287 G C -0.875 174.042 174.900 0.028 0.000 1.815 287 G CA -0.207 44.907 45.100 0.024 0.000 1.373 287 G HN 0.292 nan 8.290 nan 0.000 0.571 288 D N 1.536 121.952 120.400 0.028 0.000 2.359 288 D HA 0.564 5.204 4.640 0.000 0.000 0.230 288 D C -0.025 176.295 176.300 0.034 0.000 1.118 288 D CA 0.150 54.169 54.000 0.031 0.000 0.844 288 D CB 1.740 42.558 40.800 0.030 0.000 1.059 288 D HN 0.594 nan 8.370 nan 0.000 0.493 289 V N 1.360 121.296 119.914 0.037 0.000 2.638 289 V HA 0.345 4.465 4.120 0.000 0.000 0.306 289 V C -0.372 175.748 176.094 0.042 0.000 1.052 289 V CA -1.153 61.173 62.300 0.043 0.000 0.885 289 V CB 2.181 34.033 31.823 0.048 0.000 0.999 289 V HN 0.252 nan 8.190 nan 0.000 0.424 290 D N 3.036 123.463 120.400 0.046 0.000 2.348 290 D HA 0.449 5.089 4.640 0.000 0.000 0.253 290 D C 0.832 177.164 176.300 0.052 0.000 1.161 290 D CA -0.027 53.998 54.000 0.041 0.000 0.876 290 D CB 1.659 42.483 40.800 0.040 0.000 1.160 290 D HN 0.438 nan 8.370 nan 0.000 0.459 291 L N 1.431 122.685 121.223 0.051 0.000 2.189 291 L HA 0.188 4.528 4.340 0.000 0.000 0.199 291 L C 0.302 177.230 176.870 0.097 0.000 1.074 291 L CA 0.417 55.303 54.840 0.075 0.000 0.783 291 L CB 0.043 42.155 42.059 0.088 0.000 0.955 291 L HN 0.158 nan 8.230 nan 0.000 0.460 292 V N 0.473 120.431 119.914 0.073 0.000 2.531 292 V HA 0.455 4.575 4.120 0.000 0.000 0.301 292 V C -1.256 174.809 176.094 -0.047 0.000 1.034 292 V CA -0.588 61.768 62.300 0.094 0.000 0.865 292 V CB 1.567 33.461 31.823 0.119 0.000 0.995 292 V HN 0.283 nan 8.190 nan 0.000 0.424 293 N N 3.931 122.614 118.700 -0.028 0.000 2.616 293 N HA 0.583 5.323 4.740 0.000 0.000 0.281 293 N C -1.324 174.121 175.510 -0.108 0.000 1.145 293 N CA -0.493 52.443 53.050 -0.191 0.000 0.919 293 N CB 1.561 40.000 38.487 -0.080 0.000 1.509 293 N HN 0.735 nan 8.380 nan 0.000 0.537 294 Y N 0.538 120.612 120.300 -0.376 0.000 2.750 294 Y HA 0.704 5.254 4.550 -0.000 0.000 0.335 294 Y C -1.980 173.690 175.900 -0.384 0.000 1.252 294 Y CA -1.413 56.507 58.100 -0.301 0.000 1.064 294 Y CB 0.841 39.048 38.460 -0.421 0.000 1.321 294 Y HN 0.112 nan 8.280 nan 0.000 0.451 295 F N 1.571 121.605 119.950 0.140 0.000 2.477 295 F HA 0.408 4.935 4.527 -0.000 0.000 0.335 295 F C -0.024 175.851 175.800 0.126 0.000 1.130 295 F CA -0.721 57.362 58.000 0.139 0.000 0.948 295 F CB 1.892 40.953 39.000 0.102 0.000 1.154 295 F HN 0.517 nan 8.300 nan 0.000 0.439 296 E N 3.523 123.908 120.200 0.309 0.000 2.197 296 E HA 0.525 4.875 4.350 0.000 0.000 0.281 296 E C -1.576 175.128 176.600 0.174 0.000 0.995 296 E CA -0.309 56.210 56.400 0.198 0.000 0.808 296 E CB 1.792 31.651 29.700 0.266 0.000 1.093 296 E HN 0.440 nan 8.360 nan 0.000 0.394 297 V N 3.408 123.404 119.914 0.135 0.000 2.525 297 V HA 0.741 4.862 4.120 0.000 0.000 0.299 297 V C 0.263 176.487 176.094 0.217 0.000 1.034 297 V CA -0.379 62.035 62.300 0.189 0.000 0.863 297 V CB 1.550 33.508 31.823 0.226 0.000 0.999 297 V HN 0.774 nan 8.190 nan 0.000 0.423 298 G N 2.867 111.783 108.800 0.194 0.000 2.608 298 G HA2 0.903 4.863 3.960 0.000 0.000 0.291 298 G HA3 0.903 4.863 3.960 0.000 0.000 0.291 298 G C -1.594 173.407 174.900 0.169 0.000 1.425 298 G CA -0.068 45.147 45.100 0.192 0.000 0.787 298 G HN 1.248 nan 8.290 nan 0.000 0.484 299 A N -0.384 122.535 122.820 0.165 0.000 2.517 299 A HA 0.804 5.124 4.320 0.000 0.000 0.297 299 A C -0.665 177.001 177.584 0.137 0.000 1.050 299 A CA -0.460 51.669 52.037 0.152 0.000 0.694 299 A CB 1.658 20.753 19.000 0.158 0.000 1.277 299 A HN 1.027 nan 8.150 nan 0.000 0.400 300 T N 1.964 116.565 114.554 0.079 0.000 2.772 300 T HA 0.409 4.759 4.350 0.000 0.000 0.288 300 T C -1.030 173.592 174.700 -0.131 0.000 0.994 300 T CA 0.069 62.137 62.100 -0.054 0.000 0.951 300 T CB 0.396 69.113 68.868 -0.252 0.000 0.933 300 T HN 0.484 nan 8.240 nan 0.000 0.447 301 Y N 3.862 124.016 120.300 -0.243 0.000 2.518 301 Y HA 0.383 4.933 4.550 0.000 0.000 0.344 301 Y C -0.898 174.760 175.900 -0.403 0.000 0.982 301 Y CA -1.123 56.807 58.100 -0.284 0.000 1.234 301 Y CB 0.119 38.389 38.460 -0.317 0.000 1.114 301 Y HN 0.592 nan 8.280 nan 0.000 0.515 302 Y N 6.900 126.913 120.300 -0.477 0.000 2.539 302 Y HA 0.089 4.639 4.550 0.000 0.000 0.352 302 Y C 0.517 176.110 175.900 -0.511 0.000 1.004 302 Y CA -0.210 57.697 58.100 -0.323 0.000 1.278 302 Y CB 0.037 38.374 38.460 -0.204 0.000 1.136 302 Y HN 0.681 nan 8.280 nan 0.000 0.528 303 F N 1.257 121.175 119.950 -0.054 0.000 2.102 303 F HA -0.217 4.309 4.527 -0.000 0.000 0.298 303 F C 1.235 177.051 175.800 0.027 0.000 1.105 303 F CA 1.317 59.329 58.000 0.019 0.000 1.239 303 F CB -0.069 39.024 39.000 0.154 0.000 0.991 303 F HN 0.564 nan 8.300 nan 0.000 0.474 304 N N -0.549 118.306 118.700 0.259 0.000 3.587 304 N HA 0.075 4.815 4.740 0.000 0.000 0.339 304 N C -0.024 175.556 175.510 0.117 0.000 1.636 304 N CA -0.414 52.722 53.050 0.143 0.000 0.788 304 N CB 0.269 38.839 38.487 0.138 0.000 2.205 304 N HN 0.062 nan 8.380 nan 0.000 0.600 305 K N -0.852 119.582 120.400 0.057 0.000 2.486 305 K HA 0.203 4.523 4.320 0.000 0.000 0.194 305 K C 0.104 176.726 176.600 0.036 0.000 1.033 305 K CA 1.061 57.357 56.287 0.014 0.000 1.004 305 K CB -0.250 32.237 32.500 -0.022 0.000 0.798 305 K HN 0.403 nan 8.250 nan 0.000 0.495 306 N N -0.699 118.047 118.700 0.077 0.000 2.382 306 N HA 0.127 4.867 4.740 0.000 0.000 0.200 306 N C -0.562 174.994 175.510 0.077 0.000 1.122 306 N CA -0.219 52.846 53.050 0.025 0.000 0.870 306 N CB 0.546 39.066 38.487 0.055 0.000 1.176 306 N HN 0.013 nan 8.380 nan 0.000 0.474 307 M N 0.976 120.701 119.600 0.209 0.000 2.393 307 M HA 0.487 4.967 4.480 0.000 0.000 0.316 307 M C -1.539 175.013 176.300 0.421 0.000 1.087 307 M CA -0.655 54.816 55.300 0.284 0.000 0.937 307 M CB 1.751 34.481 32.600 0.216 0.000 1.668 307 M HN 0.088 nan 8.290 nan 0.000 0.438 308 S N 1.303 117.244 115.700 0.402 0.000 2.547 308 S HA 0.932 5.402 4.470 0.000 0.000 0.270 308 S C -1.046 173.733 174.600 0.298 0.000 1.150 308 S CA -0.657 57.743 58.200 0.335 0.000 0.850 308 S CB 1.511 64.733 63.200 0.037 0.000 1.118 308 S HN 0.874 nan 8.310 nan 0.000 0.461 309 T N -0.336 114.358 114.554 0.234 0.000 2.900 309 T HA 0.818 5.168 4.350 0.000 0.000 0.295 309 T C -1.124 173.627 174.700 0.084 0.000 1.044 309 T CA -0.765 61.414 62.100 0.133 0.000 0.995 309 T CB 1.162 70.175 68.868 0.241 0.000 1.072 309 T HN 1.398 nan 8.240 nan 0.000 0.473 310 Y N -0.798 119.521 120.300 0.032 0.000 2.562 310 Y HA 0.804 5.354 4.550 -0.000 0.000 0.345 310 Y C -1.715 174.224 175.900 0.066 0.000 1.045 310 Y CA -1.721 56.388 58.100 0.016 0.000 1.028 310 Y CB 1.186 39.631 38.460 -0.026 0.000 1.297 310 Y HN 0.519 nan 8.280 nan 0.000 0.463 311 V N 2.760 122.830 119.914 0.261 0.000 2.407 311 V HA 0.327 4.447 4.120 0.000 0.000 0.291 311 V C -1.262 175.004 176.094 0.286 0.000 1.018 311 V CA -0.463 61.974 62.300 0.227 0.000 0.842 311 V CB 1.334 33.239 31.823 0.137 0.000 0.996 311 V HN 0.825 nan 8.190 nan 0.000 0.426 312 D N 3.560 124.161 120.400 0.335 0.000 2.414 312 D HA 0.295 4.935 4.640 0.000 0.000 0.232 312 D C -1.408 175.117 176.300 0.374 0.000 1.070 312 D CA -0.288 53.911 54.000 0.331 0.000 0.839 312 D CB 1.324 42.311 40.800 0.311 0.000 1.079 312 D HN 0.455 nan 8.370 nan 0.000 0.521 313 Y N 5.573 125.965 120.300 0.152 0.000 2.328 313 Y HA 0.412 4.962 4.550 -0.000 0.000 0.337 313 Y C -1.072 174.827 175.900 -0.002 0.000 0.966 313 Y CA -1.223 56.924 58.100 0.079 0.000 1.136 313 Y CB 0.629 39.130 38.460 0.069 0.000 1.170 313 Y HN 0.225 nan 8.280 nan 0.000 0.470 314 I N 8.514 128.790 120.570 -0.489 0.000 2.312 314 I HA 0.228 4.398 4.170 0.000 0.000 0.290 314 I C -0.131 175.487 176.117 -0.830 0.000 1.008 314 I CA -0.623 60.230 61.300 -0.745 0.000 1.226 314 I CB 1.030 38.359 38.000 -1.119 0.000 1.371 314 I HN 0.630 nan 8.210 nan 0.000 0.468 315 I N 5.768 125.957 120.570 -0.636 0.000 2.243 315 I HA 0.085 4.255 4.170 0.000 0.000 0.297 315 I C 0.663 176.709 176.117 -0.118 0.000 1.161 315 I CA -0.300 60.781 61.300 -0.366 0.000 1.298 315 I CB -0.515 37.389 38.000 -0.161 0.000 1.475 315 I HN 0.444 nan 8.210 nan 0.000 0.561 316 N N 4.043 122.640 118.700 -0.172 0.000 2.440 316 N HA -0.052 4.688 4.740 0.000 0.000 0.265 316 N C 0.554 176.088 175.510 0.039 0.000 1.239 316 N CA 0.507 53.506 53.050 -0.086 0.000 0.909 316 N CB 0.878 39.309 38.487 -0.093 0.000 1.066 316 N HN 0.400 nan 8.380 nan 0.000 0.474 317 Q N 2.968 122.824 119.800 0.093 0.000 2.247 317 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 317 Q C -0.226 175.829 176.000 0.092 0.000 0.861 317 Q CA -0.250 55.626 55.803 0.123 0.000 0.949 317 Q CB 0.232 29.092 28.738 0.204 0.000 1.115 317 Q HN 0.606 nan 8.270 nan 0.000 0.507 318 I N 2.057 122.675 120.570 0.079 0.000 2.668 318 I HA -0.066 4.104 4.170 0.000 0.000 0.285 318 I C 0.446 176.609 176.117 0.076 0.000 1.168 318 I CA 0.231 61.578 61.300 0.078 0.000 1.424 318 I CB 0.017 38.071 38.000 0.090 0.000 1.377 318 I HN 0.181 nan 8.210 nan 0.000 0.560 319 D N 3.966 124.410 120.400 0.074 0.000 2.382 319 D HA 0.051 4.691 4.640 0.000 0.000 0.240 319 D C 1.065 177.412 176.300 0.079 0.000 1.146 319 D CA 0.213 54.256 54.000 0.072 0.000 0.897 319 D CB 1.044 41.884 40.800 0.066 0.000 1.197 319 D HN 0.438 nan 8.370 nan 0.000 0.432 320 S N 1.102 116.847 115.700 0.076 0.000 2.481 320 S HA -0.082 4.388 4.470 0.000 0.000 0.231 320 S C 0.865 175.531 174.600 0.109 0.000 0.996 320 S CA 0.379 58.630 58.200 0.086 0.000 0.942 320 S CB 0.040 63.283 63.200 0.073 0.000 0.768 320 S HN 0.513 nan 8.310 nan 0.000 0.520 321 D N 1.301 121.757 120.400 0.093 0.000 2.348 321 D HA 0.021 4.661 4.640 0.000 0.000 0.211 321 D C 0.530 176.897 176.300 0.112 0.000 0.998 321 D CA 0.037 54.089 54.000 0.087 0.000 0.873 321 D CB -0.362 40.465 40.800 0.045 0.000 0.925 321 D HN 0.228 nan 8.370 nan 0.000 0.524 322 N N 2.259 121.035 118.700 0.126 0.000 1.923 322 N HA -0.175 4.565 4.740 0.000 0.000 0.305 322 N C 0.907 176.548 175.510 0.218 0.000 1.339 322 N CA 0.473 53.607 53.050 0.140 0.000 0.825 322 N CB 0.463 39.027 38.487 0.128 0.000 1.095 322 N HN 0.172 nan 8.380 nan 0.000 0.498 323 K N 3.457 123.938 120.400 0.136 0.000 2.283 323 K HA -0.067 4.253 4.320 0.000 0.000 0.202 323 K C 1.564 178.314 176.600 0.251 0.000 1.048 323 K CA 0.806 57.158 56.287 0.108 0.000 0.948 323 K CB 0.224 32.734 32.500 0.016 0.000 0.742 323 K HN 0.558 nan 8.250 nan 0.000 0.458 324 L N -0.342 121.007 121.223 0.211 0.000 2.492 324 L HA 0.043 4.383 4.340 0.000 0.000 0.223 324 L C 0.924 177.888 176.870 0.157 0.000 1.132 324 L CA 0.406 55.352 54.840 0.177 0.000 0.850 324 L CB 0.053 42.164 42.059 0.087 0.000 0.966 324 L HN 0.420 nan 8.230 nan 0.000 0.454 325 G N 0.433 109.354 108.800 0.202 0.000 2.165 325 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 325 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 325 G C 0.039 174.909 174.900 -0.050 0.000 1.035 325 G CA -0.070 44.997 45.100 -0.054 0.000 0.744 325 G HN 0.055 nan 8.290 nan 0.000 0.501 326 V N 0.683 120.617 119.914 0.032 0.000 2.637 326 V HA 0.548 4.668 4.120 0.000 0.000 0.296 326 V C 1.680 177.795 176.094 0.035 0.000 1.046 326 V CA 0.190 62.508 62.300 0.031 0.000 1.066 326 V CB 1.179 33.039 31.823 0.062 0.000 0.968 326 V HN 0.934 nan 8.190 nan 0.000 0.483 327 G N 3.224 112.038 108.800 0.024 0.000 2.265 327 G HA2 0.229 4.189 3.960 0.000 0.000 0.240 327 G HA3 0.229 4.189 3.960 0.000 0.000 0.240 327 G C 0.922 175.861 174.900 0.065 0.000 1.270 327 G CA 0.325 45.445 45.100 0.034 0.000 0.901 327 G HN 1.039 nan 8.290 nan 0.000 0.507 328 S N 0.814 116.550 115.700 0.060 0.000 2.497 328 S HA 0.105 4.575 4.470 0.000 0.000 0.218 328 S C 0.418 175.053 174.600 0.059 0.000 1.023 328 S CA -0.227 58.012 58.200 0.065 0.000 0.913 328 S CB 0.379 63.619 63.200 0.066 0.000 0.800 328 S HN 0.505 nan 8.310 nan 0.000 0.505 329 D N 2.963 123.398 120.400 0.059 0.000 2.362 329 D HA 0.312 4.952 4.640 0.000 0.000 0.242 329 D C -0.669 175.664 176.300 0.054 0.000 1.132 329 D CA 0.111 54.148 54.000 0.061 0.000 0.907 329 D CB 0.647 41.487 40.800 0.067 0.000 1.195 329 D HN 0.210 nan 8.370 nan 0.000 0.429 330 D N 0.064 120.499 120.400 0.058 0.000 2.344 330 D HA 0.282 4.922 4.640 0.000 0.000 0.244 330 D C -0.213 176.131 176.300 0.073 0.000 1.134 330 D CA 0.321 54.339 54.000 0.030 0.000 0.930 330 D CB 0.744 41.606 40.800 0.104 0.000 1.175 330 D HN 0.036 nan 8.370 nan 0.000 0.437 331 T N 0.334 114.894 114.554 0.009 0.000 2.879 331 T HA 0.467 4.817 4.350 0.000 0.000 0.290 331 T C -0.599 174.175 174.700 0.124 0.000 0.993 331 T CA -0.695 61.438 62.100 0.053 0.000 0.975 331 T CB 1.273 70.124 68.868 -0.028 0.000 0.981 331 T HN 0.011 nan 8.240 nan 0.000 0.439 332 V N 2.180 122.247 119.914 0.256 0.000 2.459 332 V HA 0.856 4.976 4.120 0.000 0.000 0.295 332 V C 0.023 176.302 176.094 0.309 0.000 1.029 332 V CA -0.945 61.559 62.300 0.341 0.000 0.874 332 V CB 1.389 33.403 31.823 0.318 0.000 0.985 332 V HN 1.082 nan 8.190 nan 0.000 0.438 333 A N 4.470 127.459 122.820 0.282 0.000 2.319 333 A HA 0.843 5.163 4.320 0.000 0.000 0.310 333 A C -0.862 176.886 177.584 0.274 0.000 1.152 333 A CA -0.529 51.616 52.037 0.180 0.000 0.783 333 A CB 1.473 20.420 19.000 -0.088 0.000 1.184 333 A HN 0.683 nan 8.150 nan 0.000 0.474 334 V N 2.021 122.114 119.914 0.299 0.000 2.448 334 V HA 0.792 4.912 4.120 0.000 0.000 0.295 334 V C 0.602 176.686 176.094 -0.016 0.000 1.025 334 V CA -0.007 62.392 62.300 0.164 0.000 0.859 334 V CB 1.615 33.614 31.823 0.292 0.000 0.988 334 V HN 1.190 nan 8.190 nan 0.000 0.431 335 G N 3.697 112.245 108.800 -0.421 0.000 2.638 335 G HA2 0.745 4.705 3.960 0.000 0.000 0.302 335 G HA3 0.745 4.705 3.960 0.000 0.000 0.302 335 G C -1.610 172.987 174.900 -0.506 0.000 1.365 335 G CA -0.571 44.174 45.100 -0.591 0.000 0.987 335 G HN 0.725 nan 8.290 nan 0.000 0.495 336 I N 2.076 122.517 120.570 -0.214 0.000 2.418 336 I HA 0.629 4.799 4.170 0.000 0.000 0.287 336 I C -1.088 175.023 176.117 -0.010 0.000 1.008 336 I CA -0.863 60.393 61.300 -0.073 0.000 1.104 336 I CB 1.662 39.654 38.000 -0.015 0.000 1.264 336 I HN 0.211 nan 8.210 nan 0.000 0.438 337 V N 7.944 127.901 119.914 0.071 0.000 2.487 337 V HA 0.353 4.473 4.120 0.000 0.000 0.298 337 V C -1.051 175.154 176.094 0.186 0.000 1.028 337 V CA -0.675 61.695 62.300 0.117 0.000 0.860 337 V CB 1.529 33.452 31.823 0.165 0.000 0.991 337 V HN 0.613 nan 8.190 nan 0.000 0.427 338 Y N 5.101 125.438 120.300 0.062 0.000 2.352 338 Y HA 0.710 5.260 4.550 -0.001 0.000 0.339 338 Y C -0.115 175.861 175.900 0.126 0.000 0.992 338 Y CA -0.474 57.682 58.100 0.094 0.000 1.100 338 Y CB 1.693 40.198 38.460 0.076 0.000 1.192 338 Y HN 0.765 nan 8.280 nan 0.000 0.458 339 Q N 5.832 125.265 119.800 -0.613 0.000 2.379 339 Q HA 0.621 4.961 4.340 0.000 0.000 0.278 339 Q C -1.814 173.891 176.000 -0.493 0.000 1.068 339 Q CA -0.927 54.611 55.803 -0.440 0.000 0.816 339 Q CB 2.718 31.345 28.738 -0.185 0.000 1.387 339 Q HN 0.626 nan 8.270 nan 0.000 0.413 340 F N 0.000 119.767 119.950 -0.305 0.000 2.286 340 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 340 F CA 0.000 57.917 58.000 -0.139 0.000 1.383 340 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574