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 2jbw_1_D DATA FIRST_RESID 7 DATA SEQUENCE VKPEDEXDNW GRLILDGVSY SDXVGARDRP KEITWFDYWX SLANEYEQEA DATA SEQUENCE ERKVALGHDL SAGELLXSAA LCAQYAQFLW FDERRQKGQA RKVELYQKAA DATA SEQUENCE PLLSPPAERH ELVVDGIPXP VYVRIPEGPG PHPAVIXLGG LESTKEESFQ DATA SEQUENCE XENLVLDRGX ATATFDGPGQ GEXFEYKRIA GDYEKYTSAV VDLLTKLEAI DATA SEQUENCE RNDAIGVLGR SLGGNYALKS AACEPRLAAC ISWGGFSDLD YWDLETPLTK DATA SEQUENCE ESWKYVSKVD TLEEARLHVH AALETRDVLS QIACPTYILH GVHDEVPLSF DATA SEQUENCE VDTVLELVPA EHLNLVVEKD GDHCCHNLGI RPRLEXADWL YDVLVAGKKV DATA SEQUENCE APTXKGWPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.080 176.094 -0.024 0.000 1.182 7 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 7 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 8 K N 2.968 123.356 120.400 -0.019 0.000 2.448 8 K HA 0.216 4.536 4.320 0.000 0.000 0.278 8 K C -1.566 174.987 176.600 -0.078 0.000 1.009 8 K CA -1.254 55.011 56.287 -0.037 0.000 0.995 8 K CB 1.126 33.621 32.500 -0.008 0.000 0.917 8 K HN 0.200 nan 8.250 nan 0.000 0.481 9 P HA -0.254 nan 4.420 nan 0.000 0.218 9 P C 0.842 178.001 177.300 -0.236 0.000 1.146 9 P CA 1.271 64.259 63.100 -0.186 0.000 0.813 9 P CB 0.076 31.606 31.700 -0.284 0.000 0.778 10 E N -0.814 119.193 120.200 -0.322 0.000 2.478 10 E HA -0.149 4.201 4.350 0.000 0.000 0.198 10 E C 0.488 176.907 176.600 -0.301 0.000 1.046 10 E CA 0.910 56.985 56.400 -0.541 0.000 0.870 10 E CB -0.505 28.881 29.700 -0.524 0.000 0.818 10 E HN 0.231 nan 8.360 nan 0.000 0.527 11 D N 0.730 121.081 120.400 -0.082 0.000 2.441 11 D HA 0.106 4.747 4.640 0.000 0.000 0.210 11 D C 0.065 176.396 176.300 0.051 0.000 1.102 11 D CA -0.032 53.995 54.000 0.045 0.000 0.840 11 D CB 0.408 41.237 40.800 0.049 0.000 0.990 11 D HN 0.267 nan 8.370 nan 0.000 0.505 15 N N 0.660 119.476 118.700 0.195 0.000 2.747 15 N HA -0.191 4.549 4.740 0.000 0.000 0.249 15 N C 0.661 176.305 175.510 0.223 0.000 1.107 15 N CA 0.452 53.596 53.050 0.158 0.000 0.707 15 N CB -1.045 37.477 38.487 0.058 0.000 1.054 15 N HN 0.510 nan 8.380 nan 0.000 0.555 16 W N 0.937 122.243 121.300 0.010 0.000 2.342 16 W HA 0.005 4.665 4.660 0.000 0.000 0.297 16 W C 2.478 179.007 176.519 0.016 0.000 1.213 16 W CA 1.577 58.939 57.345 0.028 0.000 1.251 16 W CB -0.992 28.530 29.460 0.103 0.000 1.136 16 W HN 0.352 nan 8.180 nan 0.000 0.526 17 G N -0.268 108.672 108.800 0.235 0.000 2.421 17 G HA2 -0.272 3.689 3.960 0.000 0.000 0.216 17 G HA3 -0.272 3.689 3.960 0.000 0.000 0.216 17 G C 1.707 176.644 174.900 0.062 0.000 1.171 17 G CA 1.113 46.299 45.100 0.144 0.000 0.775 17 G HN 0.219 nan 8.290 nan 0.000 0.543 18 R N -0.479 120.029 120.500 0.013 0.000 2.083 18 R HA -0.043 4.297 4.340 0.000 0.000 0.237 18 R C 2.446 178.626 176.300 -0.199 0.000 1.137 18 R CA 1.068 57.076 56.100 -0.152 0.000 0.951 18 R CB -0.356 29.742 30.300 -0.336 0.000 0.851 18 R HN 0.263 nan 8.270 nan 0.000 0.434 19 L N 1.215 122.316 121.223 -0.204 0.000 2.012 19 L HA -0.205 4.135 4.340 0.000 0.000 0.210 19 L C 2.450 179.194 176.870 -0.210 0.000 1.073 19 L CA 1.496 56.145 54.840 -0.319 0.000 0.748 19 L CB -1.093 40.684 42.059 -0.470 0.000 0.891 19 L HN 0.259 nan 8.230 nan 0.000 0.431 20 I N -0.631 119.875 120.570 -0.107 0.000 2.127 20 I HA -0.330 3.840 4.170 0.000 0.000 0.241 20 I C 2.693 178.796 176.117 -0.023 0.000 1.075 20 I CA 1.332 62.612 61.300 -0.033 0.000 1.334 20 I CB -1.104 36.925 38.000 0.047 0.000 1.040 20 I HN 0.247 nan 8.210 nan 0.000 0.405 21 L N 0.296 121.512 121.223 -0.013 0.000 2.079 21 L HA -0.250 4.090 4.340 0.000 0.000 0.210 21 L C 2.044 178.915 176.870 0.002 0.000 1.081 21 L CA 1.463 56.308 54.840 0.009 0.000 0.752 21 L CB -0.550 41.535 42.059 0.044 0.000 0.896 21 L HN 0.258 nan 8.230 nan 0.000 0.433 22 D N -0.732 119.640 120.400 -0.046 0.000 2.317 22 D HA 0.008 4.648 4.640 0.000 0.000 0.211 22 D C 1.508 177.798 176.300 -0.016 0.000 0.966 22 D CA 1.219 55.196 54.000 -0.039 0.000 0.876 22 D CB 0.511 41.239 40.800 -0.122 0.000 0.927 22 D HN 0.441 nan 8.370 nan 0.000 0.519 23 G N -0.541 108.234 108.800 -0.042 0.000 2.200 23 G HA2 -0.179 3.781 3.960 0.000 0.000 0.145 23 G HA3 -0.179 3.781 3.960 0.000 0.000 0.145 23 G C -0.008 174.847 174.900 -0.076 0.000 1.021 23 G CA -0.167 44.923 45.100 -0.017 0.000 0.720 23 G HN 0.173 nan 8.290 nan 0.000 0.494 24 V N 2.574 122.407 119.914 -0.136 0.000 2.461 24 V HA 0.600 4.720 4.120 0.000 0.000 0.275 24 V C 1.140 177.191 176.094 -0.072 0.000 1.047 24 V CA 0.102 62.312 62.300 -0.149 0.000 0.955 24 V CB 1.381 32.993 31.823 -0.351 0.000 0.988 24 V HN 0.876 nan 8.190 nan 0.000 0.471 25 S N 4.493 120.206 115.700 0.020 0.000 2.565 25 S HA 0.176 4.646 4.470 0.000 0.000 0.276 25 S C 0.838 175.467 174.600 0.047 0.000 1.326 25 S CA -0.259 57.978 58.200 0.062 0.000 1.045 25 S CB 0.453 63.715 63.200 0.104 0.000 0.918 25 S HN 0.682 nan 8.310 nan 0.000 0.505 26 Y N 3.941 124.215 120.300 -0.043 0.000 2.151 26 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 26 Y C 2.645 178.536 175.900 -0.015 0.000 1.166 26 Y CA 2.594 60.663 58.100 -0.053 0.000 1.163 26 Y CB -0.821 37.666 38.460 0.046 0.000 0.974 26 Y HN 0.917 nan 8.280 nan 0.000 0.511 27 S N -0.633 115.125 115.700 0.096 0.000 2.399 27 S HA -0.116 4.354 4.470 0.000 0.000 0.231 27 S C 0.780 175.358 174.600 -0.037 0.000 1.022 27 S CA 0.855 59.069 58.200 0.024 0.000 0.983 27 S CB -0.525 62.733 63.200 0.096 0.000 0.803 27 S HN 0.385 nan 8.310 nan 0.000 0.480 31 G N 0.474 109.208 108.800 -0.110 0.000 2.432 31 G HA2 -0.067 3.893 3.960 0.000 0.000 0.219 31 G HA3 -0.067 3.893 3.960 0.000 0.000 0.219 31 G C 1.581 176.208 174.900 -0.455 0.000 1.135 31 G CA 1.668 46.697 45.100 -0.119 0.000 0.767 31 G HN 0.736 nan 8.290 nan 0.000 0.550 32 A N 0.772 123.127 122.820 -0.774 0.000 1.877 32 A HA -0.019 4.301 4.320 0.000 0.000 0.216 32 A C 2.312 179.662 177.584 -0.391 0.000 1.186 32 A CA 1.793 53.104 52.037 -1.210 0.000 0.620 32 A CB -0.501 18.019 19.000 -0.799 0.000 0.822 32 A HN 0.333 nan 8.150 nan 0.000 0.443 33 R N -0.394 120.067 120.500 -0.065 0.000 2.105 33 R HA -0.157 4.184 4.340 0.000 0.000 0.239 33 R C 0.016 176.319 176.300 0.004 0.000 1.135 33 R CA 1.782 57.932 56.100 0.083 0.000 0.967 33 R CB -0.176 30.242 30.300 0.196 0.000 0.861 33 R HN 0.416 nan 8.270 nan 0.000 0.442 34 D N 0.449 120.817 120.400 -0.054 0.000 2.463 34 D HA 0.013 4.653 4.640 0.000 0.000 0.224 34 D C -0.100 176.162 176.300 -0.064 0.000 1.174 34 D CA -0.066 53.911 54.000 -0.037 0.000 0.829 34 D CB 0.129 40.919 40.800 -0.018 0.000 0.993 34 D HN 0.359 nan 8.370 nan 0.000 0.497 35 R N 0.812 121.234 120.500 -0.129 0.000 2.679 35 R HA 0.388 4.728 4.340 0.000 0.000 0.269 35 R C -2.376 173.903 176.300 -0.035 0.000 1.076 35 R CA -1.104 54.935 56.100 -0.101 0.000 1.160 35 R CB -0.660 29.522 30.300 -0.197 0.000 1.054 35 R HN -0.267 nan 8.270 nan 0.000 0.507 36 P HA -0.008 nan 4.420 nan 0.000 0.267 36 P C -0.171 177.134 177.300 0.009 0.000 1.200 36 P CA -0.109 62.992 63.100 0.001 0.000 0.772 36 P CB 0.595 32.297 31.700 0.003 0.000 0.855 37 K N 1.329 121.736 120.400 0.013 0.000 2.211 37 K HA -0.173 4.147 4.320 0.000 0.000 0.203 37 K C 1.020 177.636 176.600 0.027 0.000 1.050 37 K CA 1.325 57.625 56.287 0.021 0.000 0.945 37 K CB 0.098 32.609 32.500 0.018 0.000 0.732 37 K HN 0.431 nan 8.250 nan 0.000 0.451 38 E N 0.271 120.484 120.200 0.021 0.000 2.435 38 E HA -0.009 4.341 4.350 0.000 0.000 0.195 38 E C 0.013 176.632 176.600 0.032 0.000 1.029 38 E CA 0.333 56.746 56.400 0.022 0.000 0.865 38 E CB 0.146 29.854 29.700 0.014 0.000 0.833 38 E HN 0.131 nan 8.360 nan 0.000 0.510 39 I N 2.872 123.466 120.570 0.039 0.000 2.371 39 I HA 0.076 4.246 4.170 0.000 0.000 0.290 39 I C 0.752 176.922 176.117 0.088 0.000 1.028 39 I CA -0.277 61.055 61.300 0.054 0.000 1.345 39 I CB 0.413 38.447 38.000 0.055 0.000 1.407 39 I HN 0.039 nan 8.210 nan 0.000 0.501 40 T N 3.253 117.870 114.554 0.106 0.000 2.868 40 T HA 0.024 4.375 4.350 0.000 0.000 0.292 40 T C 1.243 176.103 174.700 0.265 0.000 1.028 40 T CA -0.462 61.735 62.100 0.162 0.000 1.059 40 T CB 1.317 70.261 68.868 0.127 0.000 0.991 40 T HN 0.699 nan 8.240 nan 0.000 0.531 41 W N 1.952 123.349 121.300 0.163 0.000 2.333 41 W HA -0.215 4.445 4.660 0.000 0.000 0.316 41 W C 1.704 178.477 176.519 0.424 0.000 1.215 41 W CA 1.290 58.822 57.345 0.313 0.000 1.278 41 W CB -0.658 29.032 29.460 0.384 0.000 1.154 41 W HN 0.807 nan 8.180 nan 0.000 0.486 42 F N 2.470 122.625 119.950 0.342 0.000 2.091 42 F HA -0.287 4.240 4.527 0.000 0.000 0.299 42 F C 2.172 178.041 175.800 0.114 0.000 1.103 42 F CA 2.687 60.804 58.000 0.195 0.000 1.228 42 F CB -0.836 38.156 39.000 -0.014 0.000 0.984 42 F HN -0.212 nan 8.300 nan 0.000 0.477 43 D N -0.936 119.550 120.400 0.142 0.000 2.117 43 D HA -0.244 4.396 4.640 0.000 0.000 0.197 43 D C 2.048 178.279 176.300 -0.114 0.000 0.987 43 D CA 1.644 55.632 54.000 -0.022 0.000 0.829 43 D CB -0.962 39.876 40.800 0.064 0.000 0.961 43 D HN 0.458 nan 8.370 nan 0.000 0.460 44 Y N 0.403 120.582 120.300 -0.202 0.000 2.114 44 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 44 Y C 0.744 176.335 175.900 -0.516 0.000 1.165 44 Y CA 1.227 59.094 58.100 -0.389 0.000 1.148 44 Y CB -0.293 37.858 38.460 -0.514 0.000 0.972 44 Y HN -0.075 nan 8.280 nan 0.000 0.504 48 L N 2.259 123.240 121.223 -0.404 0.000 2.046 48 L HA -0.071 4.269 4.340 0.000 0.000 0.208 48 L C 2.763 179.594 176.870 -0.065 0.000 1.077 48 L CA 1.750 56.373 54.840 -0.361 0.000 0.747 48 L CB -0.577 41.199 42.059 -0.472 0.000 0.896 48 L HN 0.496 nan 8.230 nan 0.000 0.432 49 A N 0.350 123.179 122.820 0.015 0.000 1.883 49 A HA -0.255 4.065 4.320 0.000 0.000 0.217 49 A C 1.968 179.573 177.584 0.035 0.000 1.186 49 A CA 2.114 54.200 52.037 0.082 0.000 0.624 49 A CB -0.618 18.399 19.000 0.029 0.000 0.822 49 A HN 0.469 nan 8.150 nan 0.000 0.444 50 N N -0.289 118.386 118.700 -0.042 0.000 2.084 50 N HA -0.177 4.563 4.740 0.000 0.000 0.190 50 N C 1.736 177.210 175.510 -0.061 0.000 1.030 50 N CA 1.580 54.599 53.050 -0.051 0.000 0.849 50 N CB -0.509 37.931 38.487 -0.078 0.000 1.012 50 N HN 0.789 nan 8.380 nan 0.000 0.423 51 E N -0.264 119.863 120.200 -0.123 0.000 2.051 51 E HA -0.195 4.155 4.350 0.000 0.000 0.192 51 E C 1.507 178.018 176.600 -0.147 0.000 0.991 51 E CA 1.004 57.295 56.400 -0.182 0.000 0.799 51 E CB -0.112 29.397 29.700 -0.318 0.000 0.748 51 E HN 0.334 nan 8.360 nan 0.000 0.449 52 Y N 1.100 121.346 120.300 -0.090 0.000 2.181 52 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 52 Y C 2.394 178.259 175.900 -0.059 0.000 1.146 52 Y CA 1.731 59.789 58.100 -0.070 0.000 1.164 52 Y CB -0.364 38.056 38.460 -0.065 0.000 0.982 52 Y HN 0.210 nan 8.280 nan 0.000 0.515 53 E N 0.019 120.282 120.200 0.104 0.000 2.077 53 E HA -0.269 4.081 4.350 0.000 0.000 0.193 53 E C 1.969 178.578 176.600 0.015 0.000 0.989 53 E CA 1.451 57.875 56.400 0.041 0.000 0.800 53 E CB -0.048 29.662 29.700 0.018 0.000 0.746 53 E HN 0.574 nan 8.360 nan 0.000 0.452 54 Q N 0.210 120.007 119.800 -0.004 0.000 2.084 54 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 54 Q C 2.125 178.118 176.000 -0.011 0.000 0.978 54 Q CA 1.622 57.414 55.803 -0.018 0.000 0.844 54 Q CB -0.022 28.694 28.738 -0.038 0.000 0.898 54 Q HN 0.363 nan 8.270 nan 0.000 0.426 55 E N 0.604 120.799 120.200 -0.008 0.000 2.058 55 E HA -0.228 4.122 4.350 0.000 0.000 0.194 55 E C 2.015 178.632 176.600 0.028 0.000 0.997 55 E CA 1.034 57.439 56.400 0.007 0.000 0.801 55 E CB -0.198 29.509 29.700 0.013 0.000 0.746 55 E HN 0.365 nan 8.360 nan 0.000 0.450 56 A N 1.551 124.393 122.820 0.037 0.000 1.902 56 A HA -0.261 4.059 4.320 0.000 0.000 0.217 56 A C 1.948 179.537 177.584 0.008 0.000 1.181 56 A CA 1.621 53.673 52.037 0.025 0.000 0.623 56 A CB -0.485 18.522 19.000 0.011 0.000 0.818 56 A HN 0.191 nan 8.150 nan 0.000 0.443 57 E N -0.514 119.686 120.200 0.000 0.000 2.085 57 E HA -0.225 4.125 4.350 0.000 0.000 0.194 57 E C 2.340 178.933 176.600 -0.012 0.000 0.994 57 E CA 1.361 57.755 56.400 -0.008 0.000 0.801 57 E CB -0.192 29.502 29.700 -0.010 0.000 0.743 57 E HN 0.561 nan 8.360 nan 0.000 0.453 58 R N 0.688 121.184 120.500 -0.007 0.000 2.075 58 R HA -0.062 4.278 4.340 0.000 0.000 0.232 58 R C 2.334 178.627 176.300 -0.011 0.000 1.126 58 R CA 0.805 56.898 56.100 -0.011 0.000 0.963 58 R CB -0.081 30.216 30.300 -0.005 0.000 0.858 58 R HN -0.008 nan 8.270 nan 0.000 0.435 59 K N 0.590 121.001 120.400 0.019 0.000 2.032 59 K HA -0.133 4.187 4.320 0.000 0.000 0.209 59 K C 2.153 178.744 176.600 -0.016 0.000 1.048 59 K CA 1.207 57.523 56.287 0.048 0.000 0.927 59 K CB -0.511 32.047 32.500 0.098 0.000 0.712 59 K HN 0.057 nan 8.250 nan 0.000 0.441 60 V N 1.561 121.467 119.914 -0.013 0.000 2.287 60 V HA -0.276 3.845 4.120 0.000 0.000 0.248 60 V C 2.459 178.518 176.094 -0.058 0.000 1.053 60 V CA 2.101 64.383 62.300 -0.029 0.000 1.027 60 V CB -0.752 31.058 31.823 -0.021 0.000 0.646 60 V HN 0.351 nan 8.190 nan 0.000 0.447 61 A N -0.851 121.934 122.820 -0.059 0.000 2.015 61 A HA -0.051 4.269 4.320 0.000 0.000 0.219 61 A C 2.009 179.527 177.584 -0.110 0.000 1.163 61 A CA 1.322 53.320 52.037 -0.066 0.000 0.646 61 A CB -0.392 18.578 19.000 -0.049 0.000 0.806 61 A HN 0.548 nan 8.150 nan 0.000 0.448 62 L N -1.240 119.877 121.223 -0.177 0.000 2.592 62 L HA 0.232 4.572 4.340 0.000 0.000 0.227 62 L C 1.495 178.072 176.870 -0.488 0.000 1.127 62 L CA 0.452 55.095 54.840 -0.329 0.000 0.884 62 L CB -0.080 41.737 42.059 -0.403 0.000 1.065 62 L HN 0.545 nan 8.230 nan 0.000 0.457 63 G N 0.011 108.644 108.800 -0.278 0.000 2.147 63 G HA2 -0.302 3.658 3.960 0.000 0.000 0.244 63 G HA3 -0.302 3.658 3.960 0.000 0.000 0.244 63 G C 0.086 174.951 174.900 -0.058 0.000 1.005 63 G CA -0.097 44.909 45.100 -0.156 0.000 0.713 63 G HN 0.635 nan 8.290 nan 0.000 0.515 64 H N 0.374 119.443 119.070 -0.003 0.000 2.483 64 H HA 0.269 4.825 4.556 0.000 0.000 0.224 64 H C 0.856 176.182 175.328 -0.003 0.000 1.690 64 H CA -0.714 55.333 56.048 -0.001 0.000 1.217 64 H CB 0.598 30.360 29.762 0.000 0.000 1.619 64 H HN 0.121 nan 8.280 nan 0.000 0.528 65 D N 0.878 121.338 120.400 0.099 0.000 2.144 65 D HA -0.145 4.495 4.640 0.000 0.000 0.200 65 D C 2.050 178.373 176.300 0.037 0.000 0.978 65 D CA 0.749 54.777 54.000 0.046 0.000 0.833 65 D CB 0.330 41.146 40.800 0.027 0.000 0.961 65 D HN 0.493 nan 8.370 nan 0.000 0.470 66 L N 0.480 121.732 121.223 0.048 0.000 2.005 66 L HA -0.160 4.180 4.340 0.000 0.000 0.207 66 L C 2.438 179.326 176.870 0.030 0.000 1.072 66 L CA 0.968 55.830 54.840 0.037 0.000 0.744 66 L CB -0.261 41.820 42.059 0.036 0.000 0.895 66 L HN -0.036 nan 8.230 nan 0.000 0.433 67 S N -0.173 115.548 115.700 0.035 0.000 2.383 67 S HA -0.223 4.247 4.470 0.000 0.000 0.229 67 S C 2.060 176.675 174.600 0.024 0.000 1.030 67 S CA 1.277 59.494 58.200 0.028 0.000 1.002 67 S CB -0.319 62.896 63.200 0.026 0.000 0.829 67 S HN 0.535 nan 8.310 nan 0.000 0.467 68 A N 1.374 124.211 122.820 0.030 0.000 1.898 68 A HA 0.127 4.447 4.320 0.000 0.000 0.216 68 A C 2.339 179.898 177.584 -0.042 0.000 1.181 68 A CA 1.605 53.645 52.037 0.006 0.000 0.620 68 A CB -1.323 17.682 19.000 0.008 0.000 0.819 68 A HN 0.517 nan 8.150 nan 0.000 0.442 69 G N -0.488 108.279 108.800 -0.055 0.000 2.402 69 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 69 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 69 G C 1.392 176.188 174.900 -0.173 0.000 1.162 69 G CA 0.895 45.922 45.100 -0.122 0.000 0.777 69 G HN 0.492 nan 8.290 nan 0.000 0.539 70 E N 0.449 120.587 120.200 -0.103 0.000 2.110 70 E HA -0.053 4.298 4.350 0.000 0.000 0.193 70 E C 2.666 179.166 176.600 -0.167 0.000 0.988 70 E CA 0.547 56.877 56.400 -0.117 0.000 0.804 70 E CB -0.243 29.448 29.700 -0.015 0.000 0.745 70 E HN 0.453 nan 8.360 nan 0.000 0.458 71 L N 0.452 121.611 121.223 -0.107 0.000 2.093 71 L HA -0.100 4.241 4.340 0.000 0.000 0.208 71 L C 1.360 178.122 176.870 -0.179 0.000 1.085 71 L CA 0.236 55.013 54.840 -0.105 0.000 0.755 71 L CB -0.333 41.771 42.059 0.076 0.000 0.904 71 L HN 0.093 nan 8.230 nan 0.000 0.435 75 A N 2.015 124.612 122.820 -0.372 0.000 1.892 75 A HA 0.075 4.395 4.320 0.000 0.000 0.218 75 A C 2.204 179.765 177.584 -0.038 0.000 1.188 75 A CA 2.526 54.519 52.037 -0.073 0.000 0.631 75 A CB -1.186 17.816 19.000 0.003 0.000 0.822 75 A HN 0.870 nan 8.150 nan 0.000 0.447 76 A N -0.860 121.917 122.820 -0.070 0.000 1.969 76 A HA 0.070 4.390 4.320 0.000 0.000 0.218 76 A C 2.120 179.681 177.584 -0.039 0.000 1.169 76 A CA 1.372 53.392 52.037 -0.029 0.000 0.635 76 A CB -0.447 18.554 19.000 0.001 0.000 0.810 76 A HN 0.476 nan 8.150 nan 0.000 0.445 77 L N -1.137 120.038 121.223 -0.081 0.000 2.240 77 L HA -0.136 4.204 4.340 0.000 0.000 0.211 77 L C 2.473 179.303 176.870 -0.067 0.000 1.106 77 L CA 0.415 55.196 54.840 -0.097 0.000 0.793 77 L CB -0.489 41.483 42.059 -0.145 0.000 0.927 77 L HN 0.471 nan 8.230 nan 0.000 0.446 78 C N -0.031 119.286 119.300 0.028 0.000 2.432 78 C HA -0.172 4.288 4.460 0.000 0.000 0.277 78 C C 3.122 178.190 174.990 0.130 0.000 1.249 78 C CA 0.979 60.121 59.018 0.207 0.000 1.725 78 C CB -0.870 27.068 27.740 0.331 0.000 2.028 78 C HN 0.625 nan 8.230 nan 0.000 0.477 79 A N -0.097 122.764 122.820 0.067 0.000 1.902 79 A HA -0.251 4.069 4.320 0.000 0.000 0.217 79 A C 2.055 179.685 177.584 0.076 0.000 1.181 79 A CA 2.187 54.252 52.037 0.048 0.000 0.623 79 A CB -0.709 18.313 19.000 0.036 0.000 0.818 79 A HN 0.620 nan 8.150 nan 0.000 0.443 80 Q N -1.445 118.385 119.800 0.051 0.000 2.050 80 Q HA -0.211 4.130 4.340 0.000 0.000 0.202 80 Q C 1.876 177.958 176.000 0.137 0.000 0.980 80 Q CA 2.161 58.003 55.803 0.064 0.000 0.840 80 Q CB -0.621 28.114 28.738 -0.005 0.000 0.898 80 Q HN 0.641 nan 8.270 nan 0.000 0.424 81 Y N 0.171 120.370 120.300 -0.168 0.000 2.352 81 Y HA 0.045 4.595 4.550 0.000 0.000 0.292 81 Y C 2.031 177.976 175.900 0.075 0.000 1.136 81 Y CA 0.789 58.705 58.100 -0.306 0.000 1.227 81 Y CB -0.838 37.083 38.460 -0.899 0.000 0.991 81 Y HN 0.238 nan 8.280 nan 0.000 0.545 82 A N 0.117 123.009 122.820 0.120 0.000 1.986 82 A HA -0.241 4.079 4.320 0.000 0.000 0.220 82 A C 1.793 179.857 177.584 0.799 0.000 1.171 82 A CA 2.140 54.380 52.037 0.338 0.000 0.640 82 A CB -0.532 18.510 19.000 0.070 0.000 0.811 82 A HN 0.593 nan 8.150 nan 0.000 0.451 83 Q N -1.316 118.864 119.800 0.634 0.000 2.159 83 Q HA 0.277 4.617 4.340 0.000 0.000 0.217 83 Q C 0.945 177.140 176.000 0.325 0.000 0.818 83 Q CA 0.217 56.392 55.803 0.621 0.000 1.008 83 Q CB -0.931 28.048 28.738 0.401 0.000 1.148 83 Q HN 0.614 nan 8.270 nan 0.000 0.491 84 F N -0.794 119.192 119.950 0.059 0.000 2.333 84 F HA 0.072 4.599 4.527 0.000 0.000 0.300 84 F C 0.760 176.229 175.800 -0.552 0.000 1.083 84 F CA 0.669 58.548 58.000 -0.202 0.000 1.395 84 F CB -0.101 38.865 39.000 -0.058 0.000 1.056 84 F HN 0.121 nan 8.300 nan 0.000 0.529 85 L N -0.714 119.539 121.223 -1.618 0.000 2.607 85 L HA 0.202 4.543 4.340 0.000 0.000 0.228 85 L C -0.286 175.531 176.870 -1.756 0.000 1.123 85 L CA -0.260 53.364 54.840 -2.028 0.000 0.890 85 L CB -0.736 39.590 42.059 -2.888 0.000 1.103 85 L HN 0.262 nan 8.230 nan 0.000 0.468 86 W N -2.111 118.697 121.300 -0.821 0.000 2.975 86 W HA 0.313 4.973 4.660 0.000 0.000 0.342 86 W C -0.236 175.624 176.519 -1.099 0.000 1.168 86 W CA -0.549 56.338 57.345 -0.764 0.000 1.141 86 W CB 1.165 30.388 29.460 -0.395 0.000 1.445 86 W HN -0.239 nan 8.180 nan 0.000 0.560 87 F N -0.226 119.697 119.950 -0.045 0.000 2.825 87 F HA 0.029 4.556 4.527 0.000 0.000 0.322 87 F C 0.796 176.536 175.800 -0.099 0.000 1.127 87 F CA -0.535 57.297 58.000 -0.281 0.000 1.164 87 F CB -0.095 38.703 39.000 -0.335 0.000 1.101 87 F HN 0.017 nan 8.300 nan 0.000 0.529 88 D N -0.335 120.111 120.400 0.077 0.000 2.475 88 D HA 0.028 4.668 4.640 0.000 0.000 0.286 88 D C 1.438 177.738 176.300 -0.001 0.000 1.205 88 D CA -0.419 53.616 54.000 0.058 0.000 1.092 88 D CB -0.075 40.729 40.800 0.007 0.000 1.147 88 D HN 0.050 nan 8.370 nan 0.000 0.575 89 E N -0.727 119.451 120.200 -0.036 0.000 2.187 89 E HA -0.295 4.055 4.350 0.000 0.000 0.199 89 E C 1.960 178.488 176.600 -0.122 0.000 1.004 89 E CA 1.109 57.475 56.400 -0.056 0.000 0.813 89 E CB 0.036 29.689 29.700 -0.077 0.000 0.736 89 E HN 0.297 nan 8.360 nan 0.000 0.468 90 R N -0.148 120.180 120.500 -0.287 0.000 2.105 90 R HA -0.162 4.178 4.340 0.000 0.000 0.239 90 R C 2.607 178.915 176.300 0.013 0.000 1.135 90 R CA 1.584 57.422 56.100 -0.437 0.000 0.967 90 R CB -0.317 29.548 30.300 -0.725 0.000 0.861 90 R HN 0.118 nan 8.270 nan 0.000 0.442 91 R N 0.771 121.263 120.500 -0.014 0.000 2.073 91 R HA -0.155 4.186 4.340 0.000 0.000 0.234 91 R C 2.142 178.478 176.300 0.060 0.000 1.134 91 R CA 1.464 57.560 56.100 -0.007 0.000 0.952 91 R CB -0.005 30.192 30.300 -0.171 0.000 0.850 91 R HN 0.169 nan 8.270 nan 0.000 0.433 92 Q N 0.911 120.755 119.800 0.074 0.000 2.045 92 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 92 Q C 2.032 178.110 176.000 0.130 0.000 0.991 92 Q CA 1.874 57.746 55.803 0.116 0.000 0.851 92 Q CB -0.242 28.565 28.738 0.114 0.000 0.911 92 Q HN 0.447 nan 8.270 nan 0.000 0.418 93 K N -0.257 120.233 120.400 0.149 0.000 2.025 93 K HA -0.084 4.237 4.320 0.000 0.000 0.207 93 K C 2.217 178.946 176.600 0.215 0.000 1.049 93 K CA 1.197 57.603 56.287 0.200 0.000 0.933 93 K CB -0.408 32.273 32.500 0.302 0.000 0.714 93 K HN 0.308 nan 8.250 nan 0.000 0.438 94 G N 1.319 110.285 108.800 0.278 0.000 2.418 94 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 94 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 94 G C 1.438 176.420 174.900 0.136 0.000 1.158 94 G CA 0.390 45.622 45.100 0.219 0.000 0.771 94 G HN 0.168 nan 8.290 nan 0.000 0.545 95 Q N 0.680 120.554 119.800 0.124 0.000 2.030 95 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 95 Q C 3.012 179.075 176.000 0.105 0.000 0.986 95 Q CA 1.611 57.474 55.803 0.100 0.000 0.843 95 Q CB -0.871 27.927 28.738 0.099 0.000 0.904 95 Q HN 0.441 nan 8.270 nan 0.000 0.420 96 A N 0.974 123.862 122.820 0.115 0.000 1.933 96 A HA -0.219 4.101 4.320 0.000 0.000 0.218 96 A C 2.223 179.865 177.584 0.096 0.000 1.175 96 A CA 1.786 53.889 52.037 0.109 0.000 0.628 96 A CB -0.409 18.655 19.000 0.107 0.000 0.814 96 A HN 0.190 nan 8.150 nan 0.000 0.444 97 R N 0.174 120.728 120.500 0.090 0.000 2.066 97 R HA -0.102 4.238 4.340 0.000 0.000 0.232 97 R C 2.217 178.556 176.300 0.065 0.000 1.131 97 R CA 2.054 58.195 56.100 0.070 0.000 0.955 97 R CB -0.416 29.918 30.300 0.057 0.000 0.851 97 R HN 0.576 nan 8.270 nan 0.000 0.432 98 K N -0.316 120.124 120.400 0.066 0.000 2.063 98 K HA -0.137 4.184 4.320 0.000 0.000 0.208 98 K C 1.752 178.401 176.600 0.082 0.000 1.048 98 K CA 1.808 58.130 56.287 0.057 0.000 0.928 98 K CB -0.105 32.420 32.500 0.042 0.000 0.713 98 K HN 0.091 nan 8.250 nan 0.000 0.442 99 V N 2.410 122.382 119.914 0.096 0.000 2.295 99 V HA -0.262 3.858 4.120 0.000 0.000 0.246 99 V C 2.430 178.612 176.094 0.147 0.000 1.049 99 V CA 2.315 64.693 62.300 0.130 0.000 1.024 99 V CB -0.642 31.263 31.823 0.136 0.000 0.648 99 V HN 0.590 nan 8.190 nan 0.000 0.447 100 E N -0.118 120.148 120.200 0.110 0.000 2.106 100 E HA -0.213 4.137 4.350 0.000 0.000 0.192 100 E C 2.183 178.820 176.600 0.062 0.000 0.984 100 E CA 1.156 57.610 56.400 0.090 0.000 0.806 100 E CB -0.306 29.436 29.700 0.071 0.000 0.750 100 E HN 0.370 nan 8.360 nan 0.000 0.458 101 L N 0.443 121.698 121.223 0.052 0.000 2.046 101 L HA -0.135 4.205 4.340 0.000 0.000 0.208 101 L C 2.417 179.277 176.870 -0.018 0.000 1.077 101 L CA 1.663 56.511 54.840 0.012 0.000 0.747 101 L CB -1.535 40.530 42.059 0.010 0.000 0.896 101 L HN 0.270 nan 8.230 nan 0.000 0.432 102 Y N 0.638 120.887 120.300 -0.086 0.000 2.181 102 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 102 Y C 2.726 178.529 175.900 -0.161 0.000 1.146 102 Y CA 1.653 59.659 58.100 -0.157 0.000 1.164 102 Y CB -0.077 38.279 38.460 -0.174 0.000 0.982 102 Y HN 0.293 nan 8.280 nan 0.000 0.515 103 Q N 0.087 119.891 119.800 0.007 0.000 2.152 103 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 103 Q C 2.095 178.053 176.000 -0.070 0.000 0.985 103 Q CA 2.212 58.034 55.803 0.032 0.000 0.863 103 Q CB -0.139 28.687 28.738 0.145 0.000 0.904 103 Q HN 0.494 nan 8.270 nan 0.000 0.422 104 K N -0.172 120.173 120.400 -0.091 0.000 2.103 104 K HA -0.017 4.303 4.320 0.000 0.000 0.204 104 K C 2.100 178.596 176.600 -0.174 0.000 1.052 104 K CA 0.948 57.177 56.287 -0.096 0.000 0.945 104 K CB -0.071 32.392 32.500 -0.060 0.000 0.722 104 K HN 0.121 nan 8.250 nan 0.000 0.443 105 A N 1.821 124.468 122.820 -0.290 0.000 1.930 105 A HA -0.074 4.246 4.320 0.000 0.000 0.217 105 A C 2.398 179.737 177.584 -0.408 0.000 1.175 105 A CA 1.617 53.439 52.037 -0.359 0.000 0.627 105 A CB -0.690 18.029 19.000 -0.469 0.000 0.815 105 A HN 0.295 nan 8.150 nan 0.000 0.443 106 A N 0.790 123.255 122.820 -0.592 0.000 1.881 106 A HA -0.187 4.133 4.320 0.000 0.000 0.219 106 A C 0.404 177.885 177.584 -0.172 0.000 1.215 106 A CA 2.192 53.924 52.037 -0.509 0.000 0.648 106 A CB -1.915 16.795 19.000 -0.484 0.000 0.832 106 A HN 0.517 nan 8.150 nan 0.000 0.455 107 P HA -0.050 nan 4.420 nan 0.000 0.230 107 P C 0.963 178.243 177.300 -0.033 0.000 1.158 107 P CA 0.861 63.944 63.100 -0.028 0.000 0.769 107 P CB -0.081 31.610 31.700 -0.014 0.000 0.807 108 L N -1.548 119.634 121.223 -0.068 0.000 2.554 108 L HA 0.166 4.506 4.340 0.000 0.000 0.225 108 L C 1.404 178.256 176.870 -0.030 0.000 1.104 108 L CA -0.179 54.633 54.840 -0.048 0.000 0.866 108 L CB -0.237 41.782 42.059 -0.067 0.000 1.047 108 L HN -0.124 nan 8.230 nan 0.000 0.468 109 L N -0.309 120.892 121.223 -0.037 0.000 2.473 109 L HA 0.072 4.412 4.340 0.000 0.000 0.268 109 L C 0.631 177.546 176.870 0.075 0.000 1.215 109 L CA 0.265 55.136 54.840 0.050 0.000 0.823 109 L CB 0.596 42.715 42.059 0.099 0.000 1.099 109 L HN -0.042 nan 8.230 nan 0.000 0.483 110 S N 2.686 118.451 115.700 0.108 0.000 2.594 110 S HA 0.473 4.943 4.470 0.000 0.000 0.322 110 S C -1.999 172.635 174.600 0.056 0.000 1.085 110 S CA -1.329 56.912 58.200 0.068 0.000 1.116 110 S CB 0.650 63.883 63.200 0.054 0.000 0.979 110 S HN 0.407 nan 8.310 nan 0.000 0.465 111 P HA 0.440 nan 4.420 nan 0.000 0.276 111 P C -2.959 174.384 177.300 0.073 0.000 1.252 111 P CA -1.765 61.363 63.100 0.046 0.000 0.802 111 P CB -0.113 31.601 31.700 0.023 0.000 1.035 112 P HA 0.116 nan 4.420 nan 0.000 0.271 112 P C -0.676 176.691 177.300 0.112 0.000 1.218 112 P CA -0.058 63.083 63.100 0.068 0.000 0.780 112 P CB 0.335 32.065 31.700 0.050 0.000 0.901 113 A N 2.330 125.225 122.820 0.125 0.000 2.309 113 A HA 0.277 4.597 4.320 0.000 0.000 0.290 113 A C 0.299 178.082 177.584 0.332 0.000 1.206 113 A CA -0.421 51.771 52.037 0.259 0.000 0.850 113 A CB -0.234 18.920 19.000 0.257 0.000 1.118 113 A HN 0.614 nan 8.150 nan 0.000 0.523 114 E N 2.520 122.903 120.200 0.305 0.000 2.191 114 E HA 0.419 4.769 4.350 0.000 0.000 0.274 114 E C -0.294 176.335 176.600 0.048 0.000 0.948 114 E CA -0.768 55.728 56.400 0.159 0.000 0.802 114 E CB 0.956 30.703 29.700 0.078 0.000 1.137 114 E HN 0.666 nan 8.360 nan 0.000 0.397 115 R N 3.439 123.832 120.500 -0.179 0.000 2.265 115 R HA 0.222 4.562 4.340 0.000 0.000 0.319 115 R C -0.903 175.116 176.300 -0.469 0.000 1.006 115 R CA -0.393 55.452 56.100 -0.426 0.000 0.880 115 R CB 0.624 30.715 30.300 -0.349 0.000 1.077 115 R HN 0.595 nan 8.270 nan 0.000 0.454 116 H N 3.385 122.346 119.070 -0.181 0.000 2.539 116 H HA 0.153 4.709 4.556 0.000 0.000 0.332 116 H C -0.631 174.634 175.328 -0.104 0.000 1.031 116 H CA -0.794 55.194 56.048 -0.101 0.000 1.206 116 H CB 1.915 31.639 29.762 -0.064 0.000 1.446 116 H HN 0.492 nan 8.280 nan 0.000 0.496 117 E N 3.911 124.109 120.200 -0.003 0.000 1.893 117 E HA 0.107 4.457 4.350 0.000 0.000 0.269 117 E C 0.014 176.610 176.600 -0.006 0.000 1.129 117 E CA -0.638 55.752 56.400 -0.017 0.000 0.904 117 E CB 0.814 30.498 29.700 -0.026 0.000 1.077 117 E HN 0.282 nan 8.360 nan 0.000 0.407 118 L N 1.953 123.169 121.223 -0.012 0.000 2.439 118 L HA 0.236 4.576 4.340 0.000 0.000 0.261 118 L C 0.080 176.922 176.870 -0.047 0.000 1.153 118 L CA -0.561 54.256 54.840 -0.037 0.000 0.808 118 L CB 1.217 43.235 42.059 -0.067 0.000 1.126 118 L HN 0.154 nan 8.230 nan 0.000 0.460 119 V N 2.489 122.368 119.914 -0.059 0.000 2.525 119 V HA 0.445 4.565 4.120 0.000 0.000 0.299 119 V C -0.714 175.334 176.094 -0.077 0.000 1.034 119 V CA -0.723 61.536 62.300 -0.068 0.000 0.863 119 V CB 2.001 33.787 31.823 -0.062 0.000 0.999 119 V HN 0.378 nan 8.190 nan 0.000 0.423 120 V N 3.723 123.596 119.914 -0.068 0.000 2.350 120 V HA 0.399 4.519 4.120 0.000 0.000 0.285 120 V C 0.399 176.453 176.094 -0.066 0.000 1.014 120 V CA -0.404 61.837 62.300 -0.098 0.000 0.831 120 V CB 1.102 32.850 31.823 -0.126 0.000 1.000 120 V HN 1.047 nan 8.190 nan 0.000 0.433 121 D N 4.611 124.961 120.400 -0.083 0.000 2.686 121 D HA -0.200 4.440 4.640 0.000 0.000 0.235 121 D C 1.339 177.620 176.300 -0.032 0.000 1.160 121 D CA 1.921 55.891 54.000 -0.051 0.000 0.645 121 D CB -1.056 39.720 40.800 -0.040 0.000 1.039 121 D HN 1.457 nan 8.370 nan 0.000 0.423 122 G N -0.836 107.935 108.800 -0.047 0.000 2.184 122 G HA2 -0.316 3.644 3.960 0.000 0.000 0.264 122 G HA3 -0.316 3.644 3.960 0.000 0.000 0.264 122 G C 0.584 175.428 174.900 -0.093 0.000 0.975 122 G CA 0.310 45.379 45.100 -0.052 0.000 0.642 122 G HN 0.637 nan 8.290 nan 0.000 0.536 123 I N 3.142 123.652 120.570 -0.100 0.000 2.342 123 I HA 0.288 4.459 4.170 0.000 0.000 0.291 123 I C -1.172 174.815 176.117 -0.218 0.000 1.010 123 I CA -2.314 58.851 61.300 -0.224 0.000 1.308 123 I CB 1.201 39.124 38.000 -0.128 0.000 1.400 123 I HN -0.064 nan 8.210 nan 0.000 0.488 127 V N 2.176 122.097 119.914 0.010 0.000 2.487 127 V HA 0.397 4.517 4.120 0.000 0.000 0.298 127 V C -0.894 175.224 176.094 0.040 0.000 1.028 127 V CA -0.583 61.782 62.300 0.109 0.000 0.860 127 V CB 1.494 33.363 31.823 0.077 0.000 0.991 127 V HN 0.483 nan 8.190 nan 0.000 0.427 128 Y N 3.378 123.835 120.300 0.262 0.000 2.327 128 Y HA 0.575 5.126 4.550 0.000 0.000 0.336 128 Y C 0.185 176.237 175.900 0.253 0.000 1.035 128 Y CA -0.336 57.929 58.100 0.275 0.000 1.165 128 Y CB 1.755 40.405 38.460 0.317 0.000 1.181 128 Y HN 0.384 nan 8.280 nan 0.000 0.494 129 V N 5.519 125.667 119.914 0.390 0.000 2.540 129 V HA 0.574 4.694 4.120 0.000 0.000 0.302 129 V C -0.399 175.846 176.094 0.252 0.000 1.035 129 V CA -1.184 61.280 62.300 0.273 0.000 0.873 129 V CB 1.863 33.800 31.823 0.191 0.000 0.992 129 V HN 0.664 nan 8.190 nan 0.000 0.428 130 R N 4.419 125.033 120.500 0.190 0.000 2.599 130 R HA 0.766 5.106 4.340 0.000 0.000 0.295 130 R C -1.410 174.937 176.300 0.078 0.000 0.963 130 R CA -0.660 55.526 56.100 0.143 0.000 0.883 130 R CB 2.484 32.872 30.300 0.147 0.000 1.171 130 R HN 0.594 nan 8.270 nan 0.000 0.450 131 I N 3.495 124.086 120.570 0.035 0.000 2.498 131 I HA 0.343 4.513 4.170 0.000 0.000 0.290 131 I C -2.238 173.787 176.117 -0.154 0.000 1.032 131 I CA -2.601 58.666 61.300 -0.055 0.000 1.073 131 I CB 2.389 40.392 38.000 0.005 0.000 1.251 131 I HN 0.274 nan 8.210 nan 0.000 0.426 132 P HA 0.026 nan 4.420 nan 0.000 0.269 132 P C 0.222 177.366 177.300 -0.260 0.000 1.209 132 P CA -0.214 62.699 63.100 -0.312 0.000 0.776 132 P CB 0.437 31.899 31.700 -0.396 0.000 0.876 133 E N 1.081 121.232 120.200 -0.082 0.000 2.478 133 E HA 0.014 4.364 4.350 0.000 0.000 0.198 133 E C 1.082 177.727 176.600 0.074 0.000 1.046 133 E CA -0.043 56.359 56.400 0.003 0.000 0.870 133 E CB -0.424 29.284 29.700 0.014 0.000 0.818 133 E HN 0.473 nan 8.360 nan 0.000 0.527 134 G N 2.644 111.522 108.800 0.130 0.000 2.647 134 G HA2 0.165 4.125 3.960 0.000 0.000 0.271 134 G HA3 0.165 4.125 3.960 0.000 0.000 0.271 134 G C -1.934 173.091 174.900 0.209 0.000 1.300 134 G CA -0.846 44.367 45.100 0.189 0.000 0.997 134 G HN 0.161 nan 8.290 nan 0.000 0.533 135 P HA 0.288 nan 4.420 nan 0.000 0.275 135 P C 0.272 177.506 177.300 -0.111 0.000 1.227 135 P CA -0.003 63.119 63.100 0.037 0.000 0.781 135 P CB 1.371 33.072 31.700 0.002 0.000 0.906 136 G N 2.829 111.522 108.800 -0.178 0.000 2.736 136 G HA2 0.615 4.575 3.960 0.000 0.000 0.229 136 G HA3 0.615 4.575 3.960 0.000 0.000 0.229 136 G C -2.344 172.412 174.900 -0.240 0.000 1.380 136 G CA -1.009 43.800 45.100 -0.485 0.000 1.040 136 G HN 0.390 nan 8.290 nan 0.000 0.568 137 P HA 0.314 nan 4.420 nan 0.000 0.274 137 P C -0.885 176.210 177.300 -0.342 0.000 1.256 137 P CA -0.222 62.766 63.100 -0.187 0.000 0.795 137 P CB 0.597 32.256 31.700 -0.068 0.000 1.038 138 H N -0.695 118.379 119.070 0.007 0.000 2.529 138 H HA 0.372 4.928 4.556 0.000 0.000 0.348 138 H C -2.169 173.160 175.328 0.002 0.000 1.152 138 H CA -1.779 54.274 56.048 0.008 0.000 1.202 138 H CB 1.304 31.079 29.762 0.022 0.000 1.562 138 H HN 0.279 nan 8.280 nan 0.000 0.515 139 P HA 0.246 nan 4.420 nan 0.000 0.273 139 P C -0.977 176.374 177.300 0.085 0.000 1.250 139 P CA -0.350 62.785 63.100 0.059 0.000 0.793 139 P CB 0.704 32.415 31.700 0.018 0.000 1.011 140 A N 0.286 123.143 122.820 0.063 0.000 2.475 140 A HA 0.644 4.964 4.320 0.000 0.000 0.301 140 A C -1.427 176.202 177.584 0.075 0.000 1.059 140 A CA -0.601 51.479 52.037 0.071 0.000 0.710 140 A CB 1.285 20.325 19.000 0.066 0.000 1.288 140 A HN 0.253 nan 8.150 nan 0.000 0.408 141 V N 3.377 123.345 119.914 0.091 0.000 2.407 141 V HA 0.353 4.473 4.120 0.000 0.000 0.291 141 V C 0.097 176.273 176.094 0.136 0.000 1.018 141 V CA -0.199 62.166 62.300 0.109 0.000 0.842 141 V CB 0.876 32.762 31.823 0.105 0.000 0.996 141 V HN 0.801 nan 8.190 nan 0.000 0.426 145 G N 0.724 109.496 108.800 -0.048 0.000 2.588 145 G HA2 0.660 4.620 3.960 0.000 0.000 0.281 145 G HA3 0.660 4.620 3.960 0.000 0.000 0.281 145 G C 0.254 175.150 174.900 -0.006 0.000 1.236 145 G CA 0.406 45.486 45.100 -0.033 0.000 0.969 145 G HN 0.767 nan 8.290 nan 0.000 0.504 146 G N -1.631 107.148 108.800 -0.035 0.000 3.194 146 G HA2 0.389 4.349 3.960 0.000 0.000 0.160 146 G HA3 0.389 4.349 3.960 0.000 0.000 0.160 146 G C 0.813 175.691 174.900 -0.036 0.000 1.267 146 G CA 0.053 45.117 45.100 -0.060 0.000 0.962 146 G HN 0.575 nan 8.290 nan 0.000 0.612 147 L N -0.201 120.953 121.223 -0.115 0.000 2.044 147 L HA 0.199 4.539 4.340 0.000 0.000 0.205 147 L C 2.370 179.173 176.870 -0.113 0.000 1.075 147 L CA 2.306 57.035 54.840 -0.186 0.000 0.747 147 L CB -0.578 41.188 42.059 -0.488 0.000 0.903 147 L HN 0.545 nan 8.230 nan 0.000 0.435 148 E N -1.167 118.967 120.200 -0.109 0.000 2.340 148 E HA 0.150 4.500 4.350 0.000 0.000 0.198 148 E C 0.751 177.321 176.600 -0.049 0.000 0.961 148 E CA 0.501 56.858 56.400 -0.072 0.000 0.905 148 E CB -0.102 29.550 29.700 -0.079 0.000 0.884 148 E HN 0.485 nan 8.360 nan 0.000 0.491 149 S N 0.537 116.203 115.700 -0.057 0.000 2.586 149 S HA 0.524 4.994 4.470 0.000 0.000 0.274 149 S C 0.375 174.950 174.600 -0.042 0.000 1.281 149 S CA -0.466 57.699 58.200 -0.059 0.000 1.035 149 S CB 1.248 64.399 63.200 -0.082 0.000 0.962 149 S HN 0.164 nan 8.310 nan 0.000 0.512 150 T N -1.589 112.934 114.554 -0.051 0.000 2.773 150 T HA 0.471 4.821 4.350 0.000 0.000 0.278 150 T C 0.938 175.586 174.700 -0.087 0.000 1.011 150 T CA -0.918 61.155 62.100 -0.045 0.000 1.014 150 T CB 1.055 69.911 68.868 -0.020 0.000 1.293 150 T HN 0.725 nan 8.240 nan 0.000 0.554 151 K N -0.001 120.345 120.400 -0.090 0.000 2.360 151 K HA -0.138 4.182 4.320 0.000 0.000 0.201 151 K C 1.057 177.459 176.600 -0.330 0.000 1.046 151 K CA 1.646 57.862 56.287 -0.118 0.000 0.940 151 K CB -0.269 32.232 32.500 0.001 0.000 0.748 151 K HN 0.547 nan 8.250 nan 0.000 0.465 152 E N 1.087 121.033 120.200 -0.424 0.000 2.478 152 E HA -0.005 4.346 4.350 0.000 0.000 0.194 152 E C 0.468 176.881 176.600 -0.312 0.000 1.045 152 E CA 0.542 56.512 56.400 -0.718 0.000 0.868 152 E CB 0.471 29.904 29.700 -0.445 0.000 0.885 152 E HN 0.478 nan 8.360 nan 0.000 0.505 153 E N -0.448 119.652 120.200 -0.167 0.000 2.501 153 E HA 0.077 4.427 4.350 0.000 0.000 0.200 153 E C 0.257 176.859 176.600 0.004 0.000 1.016 153 E CA 0.121 56.478 56.400 -0.071 0.000 0.921 153 E CB 0.671 30.323 29.700 -0.081 0.000 1.034 153 E HN 0.095 nan 8.360 nan 0.000 0.468 154 S N -0.352 115.375 115.700 0.044 0.000 2.602 154 S HA 0.082 4.553 4.470 0.000 0.000 0.240 154 S C 1.135 175.840 174.600 0.174 0.000 0.992 154 S CA -0.612 57.654 58.200 0.110 0.000 0.971 154 S CB -0.303 62.956 63.200 0.099 0.000 0.855 154 S HN 0.215 nan 8.310 nan 0.000 0.481 155 F N 3.024 122.993 119.950 0.031 0.000 2.063 155 F HA -0.113 4.414 4.527 0.000 0.000 0.298 155 F C 1.502 177.326 175.800 0.041 0.000 1.109 155 F CA 1.739 59.769 58.000 0.050 0.000 1.212 155 F CB -0.369 38.659 39.000 0.047 0.000 0.973 155 F HN 0.295 nan 8.300 nan 0.000 0.480 159 N N 1.646 120.232 118.700 -0.190 0.000 2.149 159 N HA -0.099 4.642 4.740 0.000 0.000 0.188 159 N C 1.901 177.327 175.510 -0.139 0.000 1.019 159 N CA 1.145 54.058 53.050 -0.227 0.000 0.857 159 N CB -0.059 38.182 38.487 -0.411 0.000 0.997 159 N HN 0.185 nan 8.380 nan 0.000 0.426 160 L N 0.522 121.675 121.223 -0.116 0.000 2.046 160 L HA -0.121 4.219 4.340 0.000 0.000 0.208 160 L C 2.430 179.265 176.870 -0.058 0.000 1.077 160 L CA 1.050 55.838 54.840 -0.088 0.000 0.747 160 L CB -0.723 41.283 42.059 -0.088 0.000 0.896 160 L HN 0.102 nan 8.230 nan 0.000 0.432 161 V N -1.971 117.922 119.914 -0.035 0.000 2.453 161 V HA -0.173 3.947 4.120 0.000 0.000 0.247 161 V C 2.252 178.349 176.094 0.004 0.000 1.048 161 V CA 1.163 63.464 62.300 0.002 0.000 1.049 161 V CB -0.447 31.393 31.823 0.028 0.000 0.672 161 V HN 0.318 nan 8.190 nan 0.000 0.457 162 L N 0.422 121.633 121.223 -0.019 0.000 2.046 162 L HA -0.135 4.205 4.340 0.000 0.000 0.208 162 L C 2.573 179.425 176.870 -0.031 0.000 1.077 162 L CA 2.104 56.926 54.840 -0.029 0.000 0.747 162 L CB -0.921 41.114 42.059 -0.041 0.000 0.896 162 L HN 0.286 nan 8.230 nan 0.000 0.432 163 D N 0.162 120.536 120.400 -0.044 0.000 2.221 163 D HA -0.162 4.478 4.640 0.000 0.000 0.204 163 D C 1.858 178.142 176.300 -0.026 0.000 0.982 163 D CA 1.189 55.163 54.000 -0.043 0.000 0.857 163 D CB -0.082 40.680 40.800 -0.064 0.000 0.934 163 D HN 0.257 nan 8.370 nan 0.000 0.475 164 R N -0.332 120.165 120.500 -0.005 0.000 2.466 164 R HA 0.407 4.747 4.340 0.000 0.000 0.279 164 R C 0.777 177.177 176.300 0.167 0.000 0.976 164 R CA 0.217 56.338 56.100 0.035 0.000 1.081 164 R CB 0.762 31.065 30.300 0.005 0.000 1.215 164 R HN 0.103 nan 8.270 nan 0.000 0.546 168 T N -1.218 113.389 114.554 0.087 0.000 2.907 168 T HA 0.934 5.284 4.350 0.000 0.000 0.292 168 T C -0.360 174.430 174.700 0.149 0.000 1.043 168 T CA -0.062 62.109 62.100 0.119 0.000 1.003 168 T CB 1.780 70.722 68.868 0.123 0.000 1.084 168 T HN 2.345 nan 8.240 nan 0.000 0.483 169 A N 1.975 124.898 122.820 0.172 0.000 2.374 169 A HA 0.874 5.194 4.320 0.000 0.000 0.305 169 A C 0.063 177.813 177.584 0.277 0.000 1.053 169 A CA -0.821 51.343 52.037 0.211 0.000 0.726 169 A CB 1.399 20.499 19.000 0.167 0.000 1.229 169 A HN 1.410 nan 8.150 nan 0.000 0.431 170 T N -0.606 114.141 114.554 0.322 0.000 2.907 170 T HA 0.899 5.249 4.350 0.000 0.000 0.292 170 T C -0.562 174.391 174.700 0.423 0.000 1.043 170 T CA -0.549 61.729 62.100 0.297 0.000 1.003 170 T CB 1.283 70.258 68.868 0.178 0.000 1.084 170 T HN 1.737 nan 8.240 nan 0.000 0.483 171 F N -1.445 118.593 119.950 0.147 0.000 2.858 171 F HA 0.746 5.273 4.527 0.000 0.000 0.319 171 F C -2.247 173.631 175.800 0.130 0.000 1.166 171 F CA -1.247 56.832 58.000 0.131 0.000 0.899 171 F CB 0.662 39.719 39.000 0.095 0.000 1.332 171 F HN 0.429 nan 8.300 nan 0.000 0.461 172 D N 0.976 121.497 120.400 0.201 0.000 2.481 172 D HA 0.542 5.182 4.640 0.000 0.000 0.246 172 D C 0.106 176.534 176.300 0.214 0.000 1.109 172 D CA -0.089 53.969 54.000 0.096 0.000 0.845 172 D CB 1.804 42.693 40.800 0.150 0.000 1.160 172 D HN 1.000 nan 8.370 nan 0.000 0.534 173 G N 1.516 110.382 108.800 0.109 0.000 2.702 173 G HA2 0.482 4.442 3.960 0.000 0.000 0.254 173 G HA3 0.482 4.442 3.960 0.000 0.000 0.254 173 G C -2.560 172.280 174.900 -0.100 0.000 1.380 173 G CA -1.540 43.486 45.100 -0.123 0.000 1.042 173 G HN 0.176 nan 8.290 nan 0.000 0.557 174 P HA 0.130 nan 4.420 nan 0.000 0.260 174 P C 0.854 178.276 177.300 0.204 0.000 1.172 174 P CA 1.953 64.996 63.100 -0.096 0.000 0.760 174 P CB 0.618 32.248 31.700 -0.117 0.000 0.773 175 G N 2.029 110.990 108.800 0.269 0.000 2.184 175 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 175 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 175 G C 0.022 175.188 174.900 0.442 0.000 0.975 175 G CA -0.137 45.235 45.100 0.453 0.000 0.642 175 G HN 0.578 nan 8.290 nan 0.000 0.536 176 Q N -0.515 119.488 119.800 0.338 0.000 2.266 176 Q HA 0.540 4.880 4.340 0.000 0.000 0.261 176 Q C 1.315 177.464 176.000 0.248 0.000 0.985 176 Q CA -0.281 55.677 55.803 0.258 0.000 0.873 176 Q CB 1.675 30.539 28.738 0.210 0.000 1.306 176 Q HN 1.070 nan 8.270 nan 0.000 0.447 177 G N 2.311 111.222 108.800 0.185 0.000 2.698 177 G HA2 -0.373 3.587 3.960 0.000 0.000 0.346 177 G HA3 -0.373 3.587 3.960 0.000 0.000 0.346 177 G C 0.095 175.140 174.900 0.241 0.000 1.287 177 G CA 0.585 45.788 45.100 0.172 0.000 0.990 177 G HN 0.697 nan 8.290 nan 0.000 0.545 181 E N 0.419 120.548 120.200 -0.117 0.000 2.118 181 E HA -0.246 4.104 4.350 0.000 0.000 0.195 181 E C 1.583 177.932 176.600 -0.417 0.000 0.992 181 E CA 2.275 58.448 56.400 -0.379 0.000 0.804 181 E CB -0.809 28.737 29.700 -0.256 0.000 0.741 181 E HN 0.658 nan 8.360 nan 0.000 0.458 182 Y N 1.123 121.364 120.300 -0.098 0.000 2.314 182 Y HA 0.142 4.692 4.550 0.000 0.000 0.293 182 Y C 1.024 176.863 175.900 -0.101 0.000 1.129 182 Y CA 0.898 58.955 58.100 -0.071 0.000 1.201 182 Y CB 0.330 38.783 38.460 -0.011 0.000 0.999 182 Y HN -0.060 nan 8.280 nan 0.000 0.541 183 K N 0.580 120.987 120.400 0.012 0.000 2.587 183 K HA 0.242 4.562 4.320 0.000 0.000 0.256 183 K C -0.911 175.676 176.600 -0.021 0.000 0.974 183 K CA -0.742 55.543 56.287 -0.002 0.000 0.855 183 K CB 1.251 33.783 32.500 0.053 0.000 1.292 183 K HN 0.099 nan 8.250 nan 0.000 0.444 184 R N 3.618 124.097 120.500 -0.034 0.000 2.649 184 R HA 0.296 4.636 4.340 0.000 0.000 0.270 184 R C 0.398 176.835 176.300 0.229 0.000 1.105 184 R CA -0.697 55.446 56.100 0.072 0.000 1.193 184 R CB 0.398 30.701 30.300 0.005 0.000 1.120 184 R HN 0.607 nan 8.270 nan 0.000 0.561 185 I N 0.390 121.176 120.570 0.360 0.000 2.948 185 I HA -0.003 4.167 4.170 0.000 0.000 0.303 185 I C -0.290 176.065 176.117 0.398 0.000 1.224 185 I CA 0.877 62.426 61.300 0.415 0.000 1.442 185 I CB 0.418 38.718 38.000 0.499 0.000 1.328 185 I HN 0.875 nan 8.210 nan 0.000 0.578 186 A N 4.670 127.667 122.820 0.295 0.000 2.532 186 A HA 0.639 4.959 4.320 0.000 0.000 0.290 186 A C 0.449 178.144 177.584 0.185 0.000 1.143 186 A CA -0.103 52.062 52.037 0.213 0.000 0.728 186 A CB 1.102 20.215 19.000 0.189 0.000 1.317 186 A HN 0.812 nan 8.150 nan 0.000 0.414 187 G N -0.401 108.478 108.800 0.133 0.000 3.042 187 G HA2 0.294 4.254 3.960 0.000 0.000 0.212 187 G HA3 0.294 4.254 3.960 0.000 0.000 0.212 187 G C -0.078 174.917 174.900 0.159 0.000 1.166 187 G CA 0.984 46.154 45.100 0.116 0.000 0.767 187 G HN 0.817 nan 8.290 nan 0.000 0.546 188 D N -1.362 119.160 120.400 0.203 0.000 2.945 188 D HA 0.052 4.692 4.640 0.000 0.000 0.366 188 D C 0.627 177.102 176.300 0.292 0.000 1.352 188 D CA -1.091 53.032 54.000 0.205 0.000 0.810 188 D CB -0.796 40.095 40.800 0.153 0.000 1.170 188 D HN 0.154 nan 8.370 nan 0.000 0.461 189 Y N 2.425 122.811 120.300 0.143 0.000 2.256 189 Y HA -0.275 4.275 4.550 0.000 0.000 0.288 189 Y C 2.287 178.297 175.900 0.184 0.000 1.155 189 Y CA 2.267 60.420 58.100 0.088 0.000 1.203 189 Y CB 0.330 38.583 38.460 -0.345 0.000 0.980 189 Y HN 0.164 nan 8.280 nan 0.000 0.530 190 E N 0.855 121.225 120.200 0.283 0.000 2.160 190 E HA -0.313 4.037 4.350 0.000 0.000 0.195 190 E C 1.985 178.606 176.600 0.036 0.000 0.991 190 E CA 1.678 58.185 56.400 0.177 0.000 0.810 190 E CB -0.675 29.110 29.700 0.141 0.000 0.742 190 E HN 0.551 nan 8.360 nan 0.000 0.466 191 K N 0.199 120.579 120.400 -0.033 0.000 2.103 191 K HA -0.199 4.121 4.320 0.000 0.000 0.207 191 K C 1.902 178.228 176.600 -0.457 0.000 1.048 191 K CA 1.655 57.789 56.287 -0.256 0.000 0.930 191 K CB -0.243 32.046 32.500 -0.351 0.000 0.716 191 K HN 0.157 nan 8.250 nan 0.000 0.444 192 Y N 0.666 120.819 120.300 -0.245 0.000 2.206 192 Y HA -0.088 4.462 4.550 0.000 0.000 0.292 192 Y C 2.653 178.273 175.900 -0.466 0.000 1.123 192 Y CA 1.485 59.349 58.100 -0.394 0.000 1.142 192 Y CB -0.726 37.448 38.460 -0.476 0.000 1.006 192 Y HN 0.051 nan 8.280 nan 0.000 0.518 193 T N -0.742 113.765 114.554 -0.079 0.000 2.720 193 T HA -0.213 4.137 4.350 0.000 0.000 0.268 193 T C 2.150 176.797 174.700 -0.088 0.000 1.037 193 T CA 1.812 63.928 62.100 0.027 0.000 1.144 193 T CB -0.506 68.520 68.868 0.263 0.000 0.864 193 T HN 0.252 nan 8.240 nan 0.000 0.444 194 S N 1.032 116.677 115.700 -0.093 0.000 2.382 194 S HA 0.006 4.476 4.470 0.000 0.000 0.228 194 S C 2.554 177.061 174.600 -0.156 0.000 1.027 194 S CA 0.845 58.985 58.200 -0.099 0.000 0.991 194 S CB -0.496 62.651 63.200 -0.089 0.000 0.823 194 S HN 0.599 nan 8.310 nan 0.000 0.469 195 A N 0.915 123.593 122.820 -0.237 0.000 1.933 195 A HA -0.056 4.264 4.320 0.000 0.000 0.218 195 A C 2.257 179.697 177.584 -0.239 0.000 1.175 195 A CA 1.445 53.332 52.037 -0.249 0.000 0.628 195 A CB -0.703 18.109 19.000 -0.314 0.000 0.814 195 A HN 0.371 nan 8.150 nan 0.000 0.444 196 V N -0.568 119.168 119.914 -0.297 0.000 2.453 196 V HA -0.175 3.945 4.120 0.000 0.000 0.247 196 V C 2.528 178.542 176.094 -0.133 0.000 1.048 196 V CA 1.675 63.827 62.300 -0.247 0.000 1.049 196 V CB -0.595 31.041 31.823 -0.311 0.000 0.672 196 V HN 0.365 nan 8.190 nan 0.000 0.457 197 V N 0.445 120.300 119.914 -0.099 0.000 2.332 197 V HA -0.266 3.854 4.120 0.000 0.000 0.248 197 V C 2.245 178.297 176.094 -0.070 0.000 1.055 197 V CA 2.184 64.449 62.300 -0.057 0.000 1.038 197 V CB -0.723 31.080 31.823 -0.033 0.000 0.651 197 V HN 0.551 nan 8.190 nan 0.000 0.450 198 D N -0.214 120.132 120.400 -0.090 0.000 2.218 198 D HA -0.129 4.511 4.640 0.000 0.000 0.204 198 D C 1.893 178.141 176.300 -0.086 0.000 0.976 198 D CA 1.003 54.953 54.000 -0.083 0.000 0.853 198 D CB -0.183 40.560 40.800 -0.094 0.000 0.939 198 D HN 0.419 nan 8.370 nan 0.000 0.481 199 L N 0.288 121.446 121.223 -0.109 0.000 2.023 199 L HA -0.033 4.307 4.340 0.000 0.000 0.205 199 L C 1.998 178.795 176.870 -0.121 0.000 1.073 199 L CA 1.373 56.139 54.840 -0.125 0.000 0.745 199 L CB -0.495 41.462 42.059 -0.170 0.000 0.900 199 L HN -0.040 nan 8.230 nan 0.000 0.435 200 L N -0.362 120.798 121.223 -0.106 0.000 2.265 200 L HA -0.123 4.217 4.340 0.000 0.000 0.215 200 L C 2.094 178.936 176.870 -0.047 0.000 1.117 200 L CA 1.445 56.240 54.840 -0.076 0.000 0.782 200 L CB -1.232 40.801 42.059 -0.043 0.000 0.914 200 L HN 0.528 nan 8.230 nan 0.000 0.441 201 T N -4.684 109.843 114.554 -0.046 0.000 3.129 201 T HA 0.048 4.398 4.350 0.000 0.000 0.251 201 T C 1.325 176.007 174.700 -0.031 0.000 1.117 201 T CA 0.094 62.174 62.100 -0.033 0.000 1.034 201 T CB 0.087 68.936 68.868 -0.031 0.000 0.968 201 T HN 0.060 nan 8.240 nan 0.000 0.526 202 K N 0.864 121.241 120.400 -0.038 0.000 2.438 202 K HA 0.392 4.712 4.320 0.000 0.000 0.205 202 K C -0.295 176.293 176.600 -0.020 0.000 1.033 202 K CA -0.112 56.159 56.287 -0.027 0.000 1.089 202 K CB 0.748 33.230 32.500 -0.029 0.000 0.857 202 K HN 0.430 nan 8.250 nan 0.000 0.522 203 L N 2.369 123.577 121.223 -0.024 0.000 2.276 203 L HA 0.227 4.567 4.340 0.000 0.000 0.286 203 L C 1.531 178.406 176.870 0.008 0.000 1.024 203 L CA -0.350 54.485 54.840 -0.007 0.000 0.826 203 L CB 1.474 43.514 42.059 -0.031 0.000 1.211 203 L HN 0.186 nan 8.230 nan 0.000 0.422 204 E N 2.521 122.732 120.200 0.018 0.000 2.209 204 E HA -0.236 4.114 4.350 0.000 0.000 0.196 204 E C 1.604 178.219 176.600 0.025 0.000 0.993 204 E CA 1.341 57.751 56.400 0.016 0.000 0.819 204 E CB 0.063 29.773 29.700 0.017 0.000 0.745 204 E HN 0.735 nan 8.360 nan 0.000 0.477 205 A N 0.882 123.731 122.820 0.049 0.000 2.209 205 A HA 0.124 4.444 4.320 0.000 0.000 0.212 205 A C 0.948 178.589 177.584 0.095 0.000 1.158 205 A CA 0.303 52.390 52.037 0.084 0.000 0.742 205 A CB -0.237 18.835 19.000 0.120 0.000 0.790 205 A HN 0.176 nan 8.150 nan 0.000 0.472 206 I N -0.474 120.129 120.570 0.055 0.000 2.433 206 I HA 0.272 4.442 4.170 0.000 0.000 0.292 206 I C 0.371 176.500 176.117 0.018 0.000 1.001 206 I CA -0.507 60.824 61.300 0.052 0.000 1.119 206 I CB 1.752 39.774 38.000 0.037 0.000 1.289 206 I HN 0.016 nan 8.210 nan 0.000 0.438 207 R N 4.349 124.857 120.500 0.013 0.000 2.399 207 R HA 0.085 4.425 4.340 0.000 0.000 0.324 207 R C 0.715 177.011 176.300 -0.008 0.000 1.030 207 R CA -0.133 55.961 56.100 -0.010 0.000 0.984 207 R CB 0.209 30.497 30.300 -0.021 0.000 0.961 207 R HN 0.545 nan 8.270 nan 0.000 0.433 208 N N 1.837 120.529 118.700 -0.012 0.000 2.272 208 N HA -0.183 4.557 4.740 0.000 0.000 0.185 208 N C 0.788 176.290 175.510 -0.013 0.000 1.014 208 N CA 1.326 54.368 53.050 -0.013 0.000 0.870 208 N CB 0.055 38.533 38.487 -0.015 0.000 0.975 208 N HN 0.622 nan 8.380 nan 0.000 0.433 209 D N -1.017 119.372 120.400 -0.018 0.000 2.340 209 D HA 0.144 4.784 4.640 0.000 0.000 0.217 209 D C -0.113 176.171 176.300 -0.025 0.000 1.081 209 D CA -0.053 53.935 54.000 -0.021 0.000 0.842 209 D CB -0.050 40.735 40.800 -0.025 0.000 0.934 209 D HN 0.064 nan 8.370 nan 0.000 0.511 210 A N 0.865 123.673 122.820 -0.021 0.000 3.253 210 A HA 0.471 4.791 4.320 0.000 0.000 0.290 210 A C -0.365 177.218 177.584 -0.002 0.000 0.950 210 A CA -0.620 51.402 52.037 -0.024 0.000 0.986 210 A CB -0.358 18.621 19.000 -0.036 0.000 1.104 210 A HN 0.189 nan 8.150 nan 0.000 0.481 211 I N 1.099 121.673 120.570 0.007 0.000 2.355 211 I HA 0.536 4.706 4.170 0.000 0.000 0.288 211 I C 0.767 176.910 176.117 0.042 0.000 0.999 211 I CA -0.434 60.883 61.300 0.029 0.000 1.163 211 I CB 1.950 39.966 38.000 0.026 0.000 1.316 211 I HN 0.403 nan 8.210 nan 0.000 0.454 212 G N 4.572 113.410 108.800 0.063 0.000 2.597 212 G HA2 0.663 4.623 3.960 0.000 0.000 0.317 212 G HA3 0.663 4.623 3.960 0.000 0.000 0.317 212 G C -1.501 173.475 174.900 0.126 0.000 1.230 212 G CA -0.576 44.579 45.100 0.093 0.000 0.996 212 G HN 0.349 nan 8.290 nan 0.000 0.490 213 V N 0.414 120.419 119.914 0.152 0.000 2.656 213 V HA 0.744 4.864 4.120 0.000 0.000 0.307 213 V C -1.073 175.128 176.094 0.179 0.000 1.051 213 V CA -0.934 61.470 62.300 0.173 0.000 0.893 213 V CB 1.556 33.489 31.823 0.185 0.000 0.999 213 V HN 0.677 nan 8.190 nan 0.000 0.426 214 L N 6.308 127.639 121.223 0.179 0.000 2.376 214 L HA 0.929 5.269 4.340 0.000 0.000 0.275 214 L C 0.043 177.023 176.870 0.185 0.000 0.987 214 L CA -0.125 54.822 54.840 0.179 0.000 0.828 214 L CB 1.474 43.633 42.059 0.166 0.000 1.249 214 L HN 0.807 nan 8.230 nan 0.000 0.409 215 G N 3.896 112.801 108.800 0.175 0.000 2.495 215 G HA2 0.550 4.510 3.960 0.000 0.000 0.318 215 G HA3 0.550 4.510 3.960 0.000 0.000 0.318 215 G C -1.618 173.349 174.900 0.111 0.000 1.257 215 G CA -0.679 44.495 45.100 0.124 0.000 0.962 215 G HN 0.621 nan 8.290 nan 0.000 0.483 216 R N 2.036 122.533 120.500 -0.005 0.000 2.387 216 R HA 0.557 4.897 4.340 0.000 0.000 0.314 216 R C 0.676 176.840 176.300 -0.227 0.000 0.958 216 R CA 0.218 56.187 56.100 -0.219 0.000 0.846 216 R CB 0.811 30.894 30.300 -0.361 0.000 1.147 216 R HN 0.800 nan 8.270 nan 0.000 0.447 217 S N 2.077 117.627 115.700 -0.250 0.000 4.114 217 S HA -0.308 4.162 4.470 0.000 0.000 0.618 217 S C 1.067 175.628 174.600 -0.065 0.000 1.937 217 S CA 0.908 59.100 58.200 -0.013 0.000 4.228 217 S CB -1.270 61.983 63.200 0.088 0.000 0.216 217 S HN 0.738 nan 8.310 nan 0.000 0.528 218 L N 3.143 124.351 121.223 -0.027 0.000 2.081 218 L HA 0.039 4.379 4.340 0.000 0.000 0.212 218 L C 2.299 178.849 176.870 -0.533 0.000 1.080 218 L CA 2.906 57.610 54.840 -0.227 0.000 0.754 218 L CB -1.344 40.647 42.059 -0.114 0.000 0.893 218 L HN 0.733 nan 8.230 nan 0.000 0.433 219 G N -1.221 107.416 108.800 -0.272 0.000 2.470 219 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 219 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 219 G C 1.479 176.302 174.900 -0.127 0.000 1.121 219 G CA 0.513 45.534 45.100 -0.132 0.000 0.766 219 G HN 0.626 nan 8.290 nan 0.000 0.553 220 G N 0.777 109.462 108.800 -0.192 0.000 2.408 220 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 220 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 220 G C 1.671 176.418 174.900 -0.254 0.000 1.150 220 G CA 1.016 46.027 45.100 -0.149 0.000 0.776 220 G HN 0.495 nan 8.290 nan 0.000 0.542 221 N N -0.171 118.189 118.700 -0.566 0.000 2.084 221 N HA -0.149 4.591 4.740 0.000 0.000 0.190 221 N C 1.927 177.292 175.510 -0.243 0.000 1.030 221 N CA 1.107 53.794 53.050 -0.605 0.000 0.849 221 N CB -0.263 37.521 38.487 -1.172 0.000 1.012 221 N HN 0.293 nan 8.380 nan 0.000 0.423 222 Y N 1.357 121.496 120.300 -0.268 0.000 2.224 222 Y HA -0.004 4.547 4.550 0.000 0.000 0.289 222 Y C 2.661 178.553 175.900 -0.013 0.000 1.146 222 Y CA 0.672 58.649 58.100 -0.205 0.000 1.182 222 Y CB -1.138 36.985 38.460 -0.561 0.000 0.983 222 Y HN 0.154 nan 8.280 nan 0.000 0.524 223 A N 0.076 122.982 122.820 0.142 0.000 1.877 223 A HA -0.139 4.181 4.320 0.000 0.000 0.216 223 A C 2.356 180.015 177.584 0.125 0.000 1.186 223 A CA 1.538 53.664 52.037 0.149 0.000 0.620 223 A CB -1.106 17.967 19.000 0.122 0.000 0.822 223 A HN 0.434 nan 8.150 nan 0.000 0.443 224 L N -0.898 120.374 121.223 0.082 0.000 2.017 224 L HA -0.205 4.135 4.340 0.000 0.000 0.208 224 L C 2.622 179.547 176.870 0.093 0.000 1.073 224 L CA 1.884 56.772 54.840 0.080 0.000 0.745 224 L CB -0.424 41.672 42.059 0.061 0.000 0.894 224 L HN 0.324 nan 8.230 nan 0.000 0.432 225 K N 0.128 120.592 120.400 0.108 0.000 2.057 225 K HA -0.115 4.205 4.320 0.000 0.000 0.207 225 K C 2.188 178.876 176.600 0.147 0.000 1.049 225 K CA 1.742 58.108 56.287 0.132 0.000 0.931 225 K CB -0.263 32.343 32.500 0.178 0.000 0.714 225 K HN 0.083 nan 8.250 nan 0.000 0.440 226 S N 0.165 115.974 115.700 0.181 0.000 2.356 226 S HA -0.109 4.361 4.470 0.000 0.000 0.223 226 S C 2.014 176.686 174.600 0.121 0.000 1.032 226 S CA 1.173 59.480 58.200 0.177 0.000 1.005 226 S CB -0.555 62.785 63.200 0.234 0.000 0.867 226 S HN 0.520 nan 8.310 nan 0.000 0.449 227 A N 1.685 124.572 122.820 0.112 0.000 1.902 227 A HA 0.060 4.380 4.320 0.000 0.000 0.217 227 A C 2.356 179.977 177.584 0.060 0.000 1.181 227 A CA 1.769 53.854 52.037 0.080 0.000 0.623 227 A CB -1.164 17.885 19.000 0.082 0.000 0.818 227 A HN 0.529 nan 8.150 nan 0.000 0.443 228 A N -1.714 121.148 122.820 0.069 0.000 2.032 228 A HA -0.166 4.154 4.320 0.000 0.000 0.221 228 A C 1.919 179.535 177.584 0.054 0.000 1.165 228 A CA 1.833 53.906 52.037 0.059 0.000 0.645 228 A CB -0.822 18.218 19.000 0.066 0.000 0.807 228 A HN 0.639 nan 8.150 nan 0.000 0.453 229 C N -1.536 117.800 119.300 0.060 0.000 3.336 229 C HA 0.381 4.841 4.460 0.000 0.000 0.291 229 C C 0.477 175.490 174.990 0.038 0.000 1.363 229 C CA -0.047 59.001 59.018 0.051 0.000 1.737 229 C CB -0.399 27.378 27.740 0.062 0.000 2.274 229 C HN 0.598 nan 8.230 nan 0.000 0.663 230 E N 1.716 121.939 120.200 0.040 0.000 2.518 230 E HA 0.289 4.639 4.350 0.000 0.000 0.240 230 E C -1.796 174.816 176.600 0.021 0.000 0.996 230 E CA -1.644 54.773 56.400 0.028 0.000 0.768 230 E CB 0.998 30.720 29.700 0.037 0.000 1.329 230 E HN 0.078 nan 8.360 nan 0.000 0.408 231 P HA -0.095 nan 4.420 nan 0.000 0.226 231 P C 0.633 177.933 177.300 0.001 0.000 1.153 231 P CA 0.502 63.605 63.100 0.005 0.000 0.777 231 P CB 0.337 32.040 31.700 0.005 0.000 0.794 232 R N -0.551 119.950 120.500 0.002 0.000 2.237 232 R HA 0.051 4.392 4.340 0.000 0.000 0.219 232 R C 0.999 177.302 176.300 0.005 0.000 1.080 232 R CA 0.207 56.306 56.100 -0.001 0.000 0.995 232 R CB -0.642 29.655 30.300 -0.005 0.000 0.875 232 R HN 0.271 nan 8.270 nan 0.000 0.462 233 L N 0.336 121.568 121.223 0.015 0.000 2.416 233 L HA 0.062 4.402 4.340 0.000 0.000 0.272 233 L C 1.168 178.045 176.870 0.012 0.000 1.161 233 L CA -0.149 54.708 54.840 0.027 0.000 0.845 233 L CB 1.083 43.174 42.059 0.053 0.000 1.119 233 L HN 0.086 nan 8.230 nan 0.000 0.464 234 A N 2.807 125.635 122.820 0.012 0.000 2.303 234 A HA 0.689 5.009 4.320 0.000 0.000 0.217 234 A C 0.597 178.179 177.584 -0.002 0.000 1.205 234 A CA 0.650 52.680 52.037 -0.011 0.000 0.875 234 A CB 0.209 19.193 19.000 -0.027 0.000 0.910 234 A HN 0.754 nan 8.150 nan 0.000 0.501 235 A N -1.735 121.120 122.820 0.058 0.000 2.599 235 A HA 0.542 4.862 4.320 0.000 0.000 0.294 235 A C -1.242 176.471 177.584 0.215 0.000 1.055 235 A CA 0.037 52.164 52.037 0.150 0.000 0.683 235 A CB 0.527 19.588 19.000 0.102 0.000 1.278 235 A HN 0.991 nan 8.150 nan 0.000 0.412 236 C N 2.533 122.024 119.300 0.319 0.000 2.516 236 C HA 0.748 5.208 4.460 0.000 0.000 0.338 236 C C -1.366 173.751 174.990 0.212 0.000 1.132 236 C CA -0.449 58.706 59.018 0.228 0.000 1.310 236 C CB -0.596 27.242 27.740 0.162 0.000 1.898 236 C HN 0.680 nan 8.230 nan 0.000 0.452 237 I N 4.978 125.647 120.570 0.165 0.000 2.406 237 I HA 0.364 4.534 4.170 0.000 0.000 0.290 237 I C 0.109 176.307 176.117 0.135 0.000 0.999 237 I CA 0.011 61.370 61.300 0.098 0.000 1.124 237 I CB 1.996 40.020 38.000 0.041 0.000 1.289 237 I HN 0.656 nan 8.210 nan 0.000 0.441 238 S N 6.774 122.557 115.700 0.137 0.000 2.461 238 S HA 0.299 4.769 4.470 0.000 0.000 0.322 238 S C -1.193 173.545 174.600 0.231 0.000 1.063 238 S CA -0.460 57.829 58.200 0.148 0.000 1.120 238 S CB 0.285 63.573 63.200 0.146 0.000 0.968 238 S HN 0.497 nan 8.310 nan 0.000 0.467 239 W N 5.149 126.441 121.300 -0.013 0.000 2.282 239 W HA 0.544 5.204 4.660 0.000 0.000 0.322 239 W C 0.715 177.176 176.519 -0.097 0.000 1.011 239 W CA -0.923 56.397 57.345 -0.043 0.000 1.392 239 W CB -0.032 29.397 29.460 -0.053 0.000 1.215 239 W HN 1.060 nan 8.180 nan 0.000 0.394 240 G N 3.605 112.460 108.800 0.091 0.000 2.198 240 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 240 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 240 G C 0.495 175.388 174.900 -0.012 0.000 1.025 240 G CA 0.223 45.269 45.100 -0.091 0.000 0.769 240 G HN 1.030 nan 8.290 nan 0.000 0.507 241 G N -0.652 108.102 108.800 -0.078 0.000 2.508 241 G HA2 0.938 4.898 3.960 0.000 0.000 0.278 241 G HA3 0.938 4.898 3.960 0.000 0.000 0.278 241 G C -0.223 174.283 174.900 -0.657 0.000 1.389 241 G CA -0.336 44.573 45.100 -0.318 0.000 1.050 241 G HN 1.454 nan 8.290 nan 0.000 0.522 242 F N -3.728 115.775 119.950 -0.744 0.000 2.741 242 F HA 0.536 5.063 4.527 0.000 0.000 0.311 242 F C 0.570 176.171 175.800 -0.331 0.000 1.149 242 F CA -0.479 56.915 58.000 -1.010 0.000 0.930 242 F CB 1.202 39.922 39.000 -0.467 0.000 1.312 242 F HN 0.449 nan 8.300 nan 0.000 0.450 243 S N -1.188 114.624 115.700 0.187 0.000 2.497 243 S HA 0.383 4.853 4.470 0.000 0.000 0.218 243 S C -0.437 174.289 174.600 0.211 0.000 1.023 243 S CA 0.795 59.143 58.200 0.247 0.000 0.913 243 S CB -0.574 62.841 63.200 0.358 0.000 0.800 243 S HN 0.918 nan 8.310 nan 0.000 0.505 244 D N -1.124 119.470 120.400 0.322 0.000 2.710 244 D HA 0.299 4.940 4.640 0.000 0.000 0.276 244 D C -0.758 175.613 176.300 0.117 0.000 1.267 244 D CA -0.840 53.229 54.000 0.115 0.000 0.772 244 D CB 0.061 40.886 40.800 0.042 0.000 1.299 244 D HN -0.094 nan 8.370 nan 0.000 0.421 245 L N 1.390 122.484 121.223 -0.215 0.000 2.984 245 L HA 0.233 4.573 4.340 0.000 0.000 0.246 245 L C 0.369 177.259 176.870 0.034 0.000 1.268 245 L CA 0.232 54.925 54.840 -0.243 0.000 1.054 245 L CB -0.556 41.293 42.059 -0.351 0.000 1.393 245 L HN 0.502 nan 8.230 nan 0.000 0.532 246 D N 0.073 120.592 120.400 0.198 0.000 2.158 246 D HA -0.265 4.375 4.640 0.000 0.000 0.197 246 D C 1.660 178.066 176.300 0.176 0.000 0.995 246 D CA 1.557 55.700 54.000 0.239 0.000 0.846 246 D CB -0.036 40.904 40.800 0.235 0.000 0.941 246 D HN 0.590 nan 8.370 nan 0.000 0.456 247 Y N -1.618 118.735 120.300 0.088 0.000 2.519 247 Y HA 0.058 4.608 4.550 0.000 0.000 0.311 247 Y C 1.886 177.824 175.900 0.064 0.000 1.207 247 Y CA -0.715 57.419 58.100 0.056 0.000 1.289 247 Y CB -0.999 37.465 38.460 0.007 0.000 1.059 247 Y HN 0.071 nan 8.280 nan 0.000 0.507 248 W N 2.689 123.690 121.300 -0.497 0.000 2.290 248 W HA -0.318 4.343 4.660 0.000 0.000 0.318 248 W C 0.669 177.054 176.519 -0.223 0.000 1.248 248 W CA 2.490 59.549 57.345 -0.477 0.000 1.263 248 W CB -0.441 28.825 29.460 -0.324 0.000 1.147 248 W HN 0.256 nan 8.180 nan 0.000 0.494 249 D N 0.719 121.151 120.400 0.052 0.000 2.221 249 D HA -0.159 4.481 4.640 0.000 0.000 0.204 249 D C 2.167 178.419 176.300 -0.081 0.000 0.982 249 D CA 1.557 55.562 54.000 0.009 0.000 0.857 249 D CB -0.694 40.166 40.800 0.099 0.000 0.934 249 D HN 0.295 nan 8.370 nan 0.000 0.475 250 L N 0.623 121.829 121.223 -0.029 0.000 2.478 250 L HA -0.002 4.338 4.340 0.000 0.000 0.223 250 L C 0.838 177.694 176.870 -0.024 0.000 1.140 250 L CA 0.285 55.139 54.840 0.024 0.000 0.842 250 L CB -0.163 41.981 42.059 0.141 0.000 0.953 250 L HN -0.132 nan 8.230 nan 0.000 0.452 251 E N 1.516 121.619 120.200 -0.162 0.000 2.442 251 E HA 0.004 4.355 4.350 0.000 0.000 0.262 251 E C 0.529 177.011 176.600 -0.197 0.000 1.004 251 E CA 0.178 56.456 56.400 -0.205 0.000 0.928 251 E CB 0.560 30.006 29.700 -0.422 0.000 0.937 251 E HN 0.165 nan 8.360 nan 0.000 0.446 252 T N 0.156 114.618 114.554 -0.154 0.000 2.906 252 T HA 0.031 4.381 4.350 0.000 0.000 0.320 252 T C -1.796 172.804 174.700 -0.167 0.000 1.088 252 T CA -1.270 60.747 62.100 -0.138 0.000 1.120 252 T CB 0.525 69.320 68.868 -0.122 0.000 1.000 252 T HN 0.117 nan 8.240 nan 0.000 0.550 253 P HA -0.068 nan 4.420 nan 0.000 0.216 253 P C 1.690 178.916 177.300 -0.123 0.000 1.150 253 P CA 0.325 63.353 63.100 -0.119 0.000 0.837 253 P CB -0.064 31.586 31.700 -0.083 0.000 0.786 254 L N -0.644 120.505 121.223 -0.123 0.000 2.017 254 L HA -0.137 4.203 4.340 0.000 0.000 0.208 254 L C 1.991 178.784 176.870 -0.128 0.000 1.073 254 L CA 2.242 57.019 54.840 -0.105 0.000 0.745 254 L CB -1.716 40.255 42.059 -0.146 0.000 0.894 254 L HN -0.058 nan 8.230 nan 0.000 0.432 255 T N -0.459 113.976 114.554 -0.199 0.000 2.759 255 T HA -0.200 4.150 4.350 0.000 0.000 0.269 255 T C 1.890 176.396 174.700 -0.323 0.000 1.042 255 T CA 1.698 63.611 62.100 -0.311 0.000 1.140 255 T CB -0.167 68.508 68.868 -0.322 0.000 0.864 255 T HN 0.361 nan 8.240 nan 0.000 0.455 256 K N 0.522 120.777 120.400 -0.241 0.000 2.103 256 K HA -0.029 4.291 4.320 0.000 0.000 0.204 256 K C 2.437 179.007 176.600 -0.050 0.000 1.052 256 K CA 0.771 56.955 56.287 -0.172 0.000 0.945 256 K CB 0.031 32.383 32.500 -0.247 0.000 0.722 256 K HN 0.212 nan 8.250 nan 0.000 0.443 257 E N 0.614 120.718 120.200 -0.161 0.000 2.110 257 E HA -0.113 4.237 4.350 0.000 0.000 0.193 257 E C 2.064 178.352 176.600 -0.520 0.000 0.988 257 E CA 0.914 57.116 56.400 -0.331 0.000 0.804 257 E CB -0.138 29.312 29.700 -0.417 0.000 0.745 257 E HN 0.103 nan 8.360 nan 0.000 0.458 258 S N 0.015 115.498 115.700 -0.361 0.000 2.368 258 S HA -0.137 4.333 4.470 0.000 0.000 0.225 258 S C 1.687 176.250 174.600 -0.061 0.000 1.030 258 S CA 0.947 59.015 58.200 -0.219 0.000 0.999 258 S CB -0.372 62.694 63.200 -0.222 0.000 0.844 258 S HN 0.411 nan 8.310 nan 0.000 0.459 259 W N 1.876 123.183 121.300 0.013 0.000 2.363 259 W HA -0.023 4.637 4.660 0.000 0.000 0.296 259 W C 2.523 179.141 176.519 0.165 0.000 1.212 259 W CA 0.603 58.034 57.345 0.143 0.000 1.260 259 W CB -0.044 29.574 29.460 0.264 0.000 1.131 259 W HN 0.173 nan 8.180 nan 0.000 0.530 260 K N -0.170 120.435 120.400 0.342 0.000 2.097 260 K HA -0.238 4.082 4.320 0.000 0.000 0.205 260 K C 1.898 178.578 176.600 0.133 0.000 1.050 260 K CA 1.292 57.706 56.287 0.211 0.000 0.938 260 K CB -0.671 31.898 32.500 0.114 0.000 0.718 260 K HN 0.214 nan 8.250 nan 0.000 0.442 261 Y N 1.650 121.911 120.300 -0.065 0.000 2.114 261 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 261 Y C 2.052 178.050 175.900 0.162 0.000 1.143 261 Y CA 2.063 60.136 58.100 -0.045 0.000 1.135 261 Y CB -0.334 37.988 38.460 -0.229 0.000 0.980 261 Y HN -0.030 nan 8.280 nan 0.000 0.499 262 V N -2.629 117.435 119.914 0.251 0.000 2.759 262 V HA -0.122 3.998 4.120 0.000 0.000 0.256 262 V C 1.733 178.060 176.094 0.389 0.000 1.080 262 V CA 2.003 64.521 62.300 0.364 0.000 1.101 262 V CB -0.899 31.145 31.823 0.368 0.000 0.698 262 V HN 0.370 nan 8.190 nan 0.000 0.477 263 S N -0.146 115.725 115.700 0.286 0.000 2.527 263 S HA 0.140 4.610 4.470 0.000 0.000 0.222 263 S C 0.806 175.378 174.600 -0.047 0.000 0.985 263 S CA 0.418 58.697 58.200 0.133 0.000 0.921 263 S CB -0.378 62.921 63.200 0.165 0.000 0.772 263 S HN 0.785 nan 8.310 nan 0.000 0.529 264 K N 0.516 120.913 120.400 -0.005 0.000 3.071 264 K HA -0.145 4.175 4.320 0.000 0.000 0.265 264 K C -0.118 176.437 176.600 -0.076 0.000 1.060 264 K CA 0.550 56.793 56.287 -0.073 0.000 0.767 264 K CB -2.371 30.048 32.500 -0.134 0.000 1.241 264 K HN 0.458 nan 8.250 nan 0.000 0.486 265 V N -3.872 116.016 119.914 -0.044 0.000 3.204 265 V HA 0.440 4.560 4.120 0.000 0.000 0.316 265 V C 0.837 176.926 176.094 -0.008 0.000 1.160 265 V CA -0.522 61.754 62.300 -0.040 0.000 1.044 265 V CB 1.885 33.681 31.823 -0.046 0.000 1.136 265 V HN 0.004 nan 8.190 nan 0.000 0.455 266 D N 0.337 120.732 120.400 -0.008 0.000 2.355 266 D HA 0.158 4.798 4.640 0.000 0.000 0.206 266 D C 0.964 177.272 176.300 0.013 0.000 1.010 266 D CA 1.450 55.452 54.000 0.004 0.000 0.875 266 D CB 0.735 41.534 40.800 -0.003 0.000 0.966 266 D HN 0.930 nan 8.370 nan 0.000 0.512 267 T N -2.739 111.822 114.554 0.013 0.000 2.901 267 T HA 0.431 4.781 4.350 0.000 0.000 0.293 267 T C 1.207 175.935 174.700 0.047 0.000 1.084 267 T CA -0.737 61.377 62.100 0.024 0.000 1.008 267 T CB 1.454 70.326 68.868 0.007 0.000 1.170 267 T HN -0.193 nan 8.240 nan 0.000 0.509 268 L N 0.435 121.708 121.223 0.084 0.000 2.141 268 L HA -0.015 4.326 4.340 0.000 0.000 0.209 268 L C 2.741 179.645 176.870 0.056 0.000 1.094 268 L CA 1.162 56.111 54.840 0.180 0.000 0.763 268 L CB -0.399 41.810 42.059 0.250 0.000 0.908 268 L HN 0.708 nan 8.230 nan 0.000 0.437 269 E N 0.266 120.448 120.200 -0.029 0.000 2.107 269 E HA -0.179 4.171 4.350 0.000 0.000 0.191 269 E C 2.006 178.495 176.600 -0.185 0.000 0.982 269 E CA 0.825 57.135 56.400 -0.151 0.000 0.809 269 E CB -0.009 29.631 29.700 -0.100 0.000 0.756 269 E HN 0.521 nan 8.360 nan 0.000 0.459 270 E N 0.746 120.886 120.200 -0.101 0.000 2.085 270 E HA -0.181 4.169 4.350 0.000 0.000 0.194 270 E C 2.010 178.552 176.600 -0.097 0.000 0.994 270 E CA 1.158 57.508 56.400 -0.083 0.000 0.801 270 E CB -0.086 29.587 29.700 -0.045 0.000 0.743 270 E HN 0.194 nan 8.360 nan 0.000 0.453 271 A N 1.570 124.338 122.820 -0.086 0.000 1.877 271 A HA -0.213 4.107 4.320 0.000 0.000 0.216 271 A C 2.120 179.451 177.584 -0.421 0.000 1.186 271 A CA 1.502 53.506 52.037 -0.055 0.000 0.620 271 A CB -0.479 18.642 19.000 0.201 0.000 0.822 271 A HN 0.091 nan 8.150 nan 0.000 0.443 272 R N -0.329 119.602 120.500 -0.949 0.000 2.073 272 R HA -0.093 4.247 4.340 0.000 0.000 0.234 272 R C 2.156 178.055 176.300 -0.669 0.000 1.134 272 R CA 1.647 56.851 56.100 -1.493 0.000 0.952 272 R CB -0.504 28.749 30.300 -1.745 0.000 0.850 272 R HN 0.555 nan 8.270 nan 0.000 0.433 273 L N 0.235 121.208 121.223 -0.416 0.000 2.012 273 L HA -0.251 4.089 4.340 0.000 0.000 0.210 273 L C 2.577 179.375 176.870 -0.120 0.000 1.073 273 L CA 2.182 56.886 54.840 -0.226 0.000 0.748 273 L CB -0.495 41.475 42.059 -0.149 0.000 0.891 273 L HN 0.381 nan 8.230 nan 0.000 0.431 274 H N -1.003 117.966 119.070 -0.168 0.000 2.270 274 H HA -0.164 4.392 4.556 0.000 0.000 0.299 274 H C 2.034 177.312 175.328 -0.082 0.000 1.077 274 H CA 2.424 58.421 56.048 -0.086 0.000 1.294 274 H CB -0.321 29.416 29.762 -0.042 0.000 1.371 274 H HN 0.155 nan 8.280 nan 0.000 0.491 275 V N 0.868 120.662 119.914 -0.200 0.000 2.343 275 V HA -0.276 3.844 4.120 0.000 0.000 0.247 275 V C 2.568 178.483 176.094 -0.299 0.000 1.051 275 V CA 2.188 64.308 62.300 -0.300 0.000 1.036 275 V CB -0.787 30.764 31.823 -0.454 0.000 0.654 275 V HN 0.637 nan 8.190 nan 0.000 0.451 276 H N 0.693 119.558 119.070 -0.343 0.000 2.319 276 H HA -0.164 4.393 4.556 0.000 0.000 0.299 276 H C 2.269 177.502 175.328 -0.158 0.000 1.092 276 H CA 2.135 58.034 56.048 -0.249 0.000 1.302 276 H CB 0.002 29.609 29.762 -0.259 0.000 1.373 276 H HN 0.395 nan 8.280 nan 0.000 0.497 277 A N 1.096 123.906 122.820 -0.017 0.000 1.873 277 A HA -0.053 4.267 4.320 0.000 0.000 0.215 277 A C 2.763 180.298 177.584 -0.082 0.000 1.186 277 A CA 1.862 53.884 52.037 -0.025 0.000 0.616 277 A CB -1.127 17.853 19.000 -0.033 0.000 0.823 277 A HN 0.554 nan 8.150 nan 0.000 0.442 278 A N -0.293 122.423 122.820 -0.174 0.000 1.892 278 A HA -0.069 4.251 4.320 0.000 0.000 0.218 278 A C 1.887 179.467 177.584 -0.007 0.000 1.188 278 A CA 1.658 53.624 52.037 -0.117 0.000 0.631 278 A CB -0.546 18.320 19.000 -0.223 0.000 0.822 278 A HN 0.491 nan 8.150 nan 0.000 0.447 279 L N -0.484 120.710 121.223 -0.048 0.000 2.628 279 L HA 0.168 4.508 4.340 0.000 0.000 0.229 279 L C 0.452 177.312 176.870 -0.018 0.000 1.137 279 L CA -0.379 54.467 54.840 0.011 0.000 0.909 279 L CB -0.188 41.895 42.059 0.039 0.000 1.137 279 L HN 0.275 nan 8.230 nan 0.000 0.470 280 E N 1.404 121.567 120.200 -0.062 0.000 2.376 280 E HA -0.021 4.329 4.350 0.000 0.000 0.266 280 E C 1.020 177.629 176.600 0.014 0.000 1.009 280 E CA 0.414 56.779 56.400 -0.059 0.000 0.902 280 E CB 0.875 30.546 29.700 -0.049 0.000 0.972 280 E HN 0.232 nan 8.360 nan 0.000 0.439 281 T N 0.924 115.497 114.554 0.032 0.000 2.975 281 T HA 0.220 4.570 4.350 0.000 0.000 0.261 281 T C 1.342 176.075 174.700 0.056 0.000 0.984 281 T CA -0.271 61.860 62.100 0.052 0.000 0.911 281 T CB 0.060 68.962 68.868 0.057 0.000 1.127 281 T HN 0.368 nan 8.240 nan 0.000 0.514 282 R N 2.024 122.557 120.500 0.055 0.000 2.189 282 R HA -0.035 4.305 4.340 0.000 0.000 0.223 282 R C 1.894 178.222 176.300 0.047 0.000 1.092 282 R CA 1.566 57.700 56.100 0.056 0.000 0.989 282 R CB -0.206 30.131 30.300 0.062 0.000 0.876 282 R HN 0.624 nan 8.270 nan 0.000 0.457 283 D N 0.087 120.514 120.400 0.046 0.000 2.312 283 D HA -0.097 4.543 4.640 0.000 0.000 0.211 283 D C 1.498 177.823 176.300 0.041 0.000 0.964 283 D CA 0.963 54.988 54.000 0.041 0.000 0.877 283 D CB 0.069 40.893 40.800 0.039 0.000 0.924 283 D HN 0.290 nan 8.370 nan 0.000 0.515 284 V N -3.088 116.853 119.914 0.046 0.000 3.556 284 V HA 0.250 4.370 4.120 0.000 0.000 0.287 284 V C 2.327 178.451 176.094 0.051 0.000 1.422 284 V CA -0.306 62.023 62.300 0.048 0.000 1.038 284 V CB -0.475 31.380 31.823 0.053 0.000 0.850 284 V HN 0.006 nan 8.190 nan 0.000 0.437 285 L N 2.233 123.486 121.223 0.051 0.000 2.081 285 L HA -0.165 4.175 4.340 0.000 0.000 0.212 285 L C 2.967 179.867 176.870 0.050 0.000 1.080 285 L CA 2.313 57.184 54.840 0.051 0.000 0.754 285 L CB -0.617 41.468 42.059 0.044 0.000 0.893 285 L HN 0.679 nan 8.230 nan 0.000 0.433 286 S N -1.070 114.657 115.700 0.045 0.000 2.469 286 S HA -0.215 4.255 4.470 0.000 0.000 0.238 286 S C 1.698 176.333 174.600 0.059 0.000 0.998 286 S CA 0.810 59.039 58.200 0.048 0.000 0.957 286 S CB -0.268 62.954 63.200 0.037 0.000 0.764 286 S HN 0.534 nan 8.310 nan 0.000 0.514 287 Q N 0.260 120.093 119.800 0.054 0.000 2.451 287 Q HA 0.321 4.661 4.340 0.000 0.000 0.206 287 Q C 0.052 176.083 176.000 0.052 0.000 0.947 287 Q CA 0.003 55.838 55.803 0.052 0.000 0.937 287 Q CB -0.132 28.633 28.738 0.044 0.000 1.025 287 Q HN 0.611 nan 8.270 nan 0.000 0.511 288 I N 0.960 121.564 120.570 0.056 0.000 2.683 288 I HA -0.109 4.061 4.170 0.000 0.000 0.286 288 I C 0.644 176.760 176.117 -0.003 0.000 1.175 288 I CA 0.130 61.448 61.300 0.030 0.000 1.429 288 I CB 0.862 38.888 38.000 0.043 0.000 1.371 288 I HN 0.087 nan 8.210 nan 0.000 0.569 289 A N 6.238 128.990 122.820 -0.113 0.000 2.589 289 A HA 0.335 4.655 4.320 0.000 0.000 0.283 289 A C 0.096 177.377 177.584 -0.506 0.000 1.187 289 A CA -0.290 51.621 52.037 -0.211 0.000 0.957 289 A CB -0.157 18.820 19.000 -0.039 0.000 1.175 289 A HN 0.815 nan 8.150 nan 0.000 0.532 290 C N -3.117 115.859 119.300 -0.541 0.000 2.889 290 C HA 0.819 5.279 4.460 0.000 0.000 0.307 290 C C -3.158 171.687 174.990 -0.242 0.000 1.251 290 C CA -2.607 56.212 59.018 -0.332 0.000 1.593 290 C CB 1.309 28.994 27.740 -0.091 0.000 2.104 290 C HN 0.170 nan 8.230 nan 0.000 0.476 291 P HA 0.260 nan 4.420 nan 0.000 0.264 291 P C -0.319 177.272 177.300 0.486 0.000 1.183 291 P CA 0.961 64.249 63.100 0.313 0.000 0.763 291 P CB 0.308 32.146 31.700 0.231 0.000 0.807 292 T N 2.968 117.798 114.554 0.460 0.000 2.928 292 T HA 0.355 4.705 4.350 0.000 0.000 0.296 292 T C -1.481 173.240 174.700 0.035 0.000 1.000 292 T CA -0.252 61.995 62.100 0.246 0.000 0.989 292 T CB 0.619 69.572 68.868 0.142 0.000 1.005 292 T HN 0.174 nan 8.240 nan 0.000 0.442 293 Y N 3.577 123.615 120.300 -0.437 0.000 2.364 293 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 293 Y C -1.175 174.517 175.900 -0.348 0.000 0.975 293 Y CA -1.350 56.331 58.100 -0.699 0.000 1.089 293 Y CB 0.875 38.386 38.460 -1.581 0.000 1.192 293 Y HN 0.583 nan 8.280 nan 0.000 0.454 294 I N 8.087 128.460 120.570 -0.329 0.000 2.439 294 I HA 0.240 4.410 4.170 0.000 0.000 0.283 294 I C -1.516 174.508 176.117 -0.156 0.000 1.023 294 I CA -0.934 60.297 61.300 -0.116 0.000 1.100 294 I CB 1.684 39.621 38.000 -0.106 0.000 1.238 294 I HN 0.438 nan 8.210 nan 0.000 0.445 295 L N 7.436 128.689 121.223 0.050 0.000 2.280 295 L HA 0.458 4.798 4.340 0.000 0.000 0.287 295 L C -0.743 176.230 176.870 0.171 0.000 1.023 295 L CA 0.092 54.975 54.840 0.073 0.000 0.819 295 L CB 0.636 42.781 42.059 0.143 0.000 1.212 295 L HN 0.504 nan 8.230 nan 0.000 0.420 296 H N 3.730 122.814 119.070 0.024 0.000 2.529 296 H HA 0.599 5.155 4.556 0.000 0.000 0.348 296 H C -0.772 174.570 175.328 0.024 0.000 1.079 296 H CA -0.529 55.553 56.048 0.056 0.000 1.198 296 H CB 1.922 31.712 29.762 0.045 0.000 1.521 296 H HN 0.804 nan 8.280 nan 0.000 0.514 297 G N 3.198 111.705 108.800 -0.489 0.000 2.335 297 G HA2 0.303 4.263 3.960 0.000 0.000 0.316 297 G HA3 0.303 4.263 3.960 0.000 0.000 0.316 297 G C 0.874 175.524 174.900 -0.416 0.000 1.129 297 G CA -0.490 44.431 45.100 -0.299 0.000 0.899 297 G HN 0.551 nan 8.290 nan 0.000 0.448 298 V N 2.508 122.282 119.914 -0.234 0.000 2.380 298 V HA -0.188 3.933 4.120 0.000 0.000 0.251 298 V C 1.824 177.738 176.094 -0.301 0.000 1.063 298 V CA 1.477 63.635 62.300 -0.237 0.000 1.055 298 V CB -0.547 31.096 31.823 -0.300 0.000 0.657 298 V HN 0.728 nan 8.190 nan 0.000 0.455 299 H N -0.949 118.116 119.070 -0.008 0.000 2.555 299 H HA 0.212 4.768 4.556 0.000 0.000 0.283 299 H C 0.488 175.810 175.328 -0.010 0.000 1.037 299 H CA -0.235 55.816 56.048 0.006 0.000 1.169 299 H CB -0.249 29.521 29.762 0.014 0.000 1.375 299 H HN 0.425 nan 8.280 nan 0.000 0.582 300 D N 1.082 121.481 120.400 -0.002 0.000 2.357 300 D HA -0.039 4.601 4.640 0.000 0.000 0.242 300 D C 0.957 177.254 176.300 -0.005 0.000 1.153 300 D CA 0.001 53.995 54.000 -0.010 0.000 0.918 300 D CB 1.358 42.093 40.800 -0.108 0.000 1.181 300 D HN 0.117 nan 8.370 nan 0.000 0.435 301 E N 0.223 120.406 120.200 -0.028 0.000 2.204 301 E HA -0.033 4.317 4.350 0.000 0.000 0.195 301 E C 0.240 176.760 176.600 -0.132 0.000 0.990 301 E CA 0.410 56.795 56.400 -0.025 0.000 0.821 301 E CB 0.079 29.783 29.700 0.007 0.000 0.750 301 E HN 0.208 nan 8.360 nan 0.000 0.477 302 V N 4.185 123.926 119.914 -0.288 0.000 2.493 302 V HA 0.026 4.146 4.120 0.000 0.000 0.292 302 V C -1.810 174.202 176.094 -0.137 0.000 1.016 302 V CA -0.894 61.053 62.300 -0.587 0.000 1.097 302 V CB 0.019 31.631 31.823 -0.351 0.000 0.947 302 V HN 0.128 nan 8.190 nan 0.000 0.479 303 P HA 0.271 nan 4.420 nan 0.000 0.279 303 P C 0.900 178.233 177.300 0.055 0.000 1.276 303 P CA -0.573 62.540 63.100 0.022 0.000 0.801 303 P CB 1.324 33.049 31.700 0.041 0.000 1.127 304 L N 0.339 121.610 121.223 0.080 0.000 2.275 304 L HA -0.161 4.179 4.340 0.000 0.000 0.215 304 L C 2.579 179.427 176.870 -0.037 0.000 1.119 304 L CA 1.784 56.640 54.840 0.026 0.000 0.790 304 L CB -0.977 41.200 42.059 0.197 0.000 0.919 304 L HN 0.446 nan 8.230 nan 0.000 0.443 305 S N 0.038 115.756 115.700 0.030 0.000 2.440 305 S HA -0.265 4.206 4.470 0.000 0.000 0.238 305 S C 1.869 176.466 174.600 -0.005 0.000 1.010 305 S CA 1.028 59.245 58.200 0.028 0.000 0.972 305 S CB -0.841 62.405 63.200 0.076 0.000 0.774 305 S HN 0.470 nan 8.310 nan 0.000 0.501 306 F N 3.151 122.996 119.950 -0.176 0.000 2.134 306 F HA -0.050 4.477 4.527 0.000 0.000 0.299 306 F C 2.084 177.701 175.800 -0.304 0.000 1.097 306 F CA 1.120 58.996 58.000 -0.206 0.000 1.264 306 F CB -0.778 38.079 39.000 -0.238 0.000 1.001 306 F HN 0.090 nan 8.300 nan 0.000 0.479 307 V N 1.020 120.471 119.914 -0.772 0.000 2.295 307 V HA -0.307 3.813 4.120 0.000 0.000 0.246 307 V C 2.259 177.953 176.094 -0.666 0.000 1.049 307 V CA 2.180 63.884 62.300 -0.994 0.000 1.024 307 V CB -0.903 30.141 31.823 -1.297 0.000 0.648 307 V HN 0.269 nan 8.190 nan 0.000 0.447 308 D N 0.231 120.417 120.400 -0.357 0.000 2.116 308 D HA -0.184 4.456 4.640 0.000 0.000 0.193 308 D C 2.248 178.446 176.300 -0.169 0.000 0.998 308 D CA 2.161 56.077 54.000 -0.140 0.000 0.836 308 D CB -0.617 40.178 40.800 -0.008 0.000 0.951 308 D HN 0.410 nan 8.370 nan 0.000 0.449 309 T N 0.537 114.983 114.554 -0.180 0.000 2.788 309 T HA -0.085 4.265 4.350 0.000 0.000 0.268 309 T C 2.175 176.766 174.700 -0.182 0.000 1.044 309 T CA 0.571 62.602 62.100 -0.115 0.000 1.139 309 T CB -0.227 68.633 68.868 -0.013 0.000 0.867 309 T HN -0.019 nan 8.240 nan 0.000 0.454 310 V N 0.961 120.648 119.914 -0.379 0.000 2.488 310 V HA 0.022 4.142 4.120 0.000 0.000 0.246 310 V C 2.346 178.284 176.094 -0.260 0.000 1.046 310 V CA 1.073 63.151 62.300 -0.371 0.000 1.053 310 V CB -0.403 30.997 31.823 -0.706 0.000 0.679 310 V HN 0.437 nan 8.190 nan 0.000 0.458 311 L N -0.123 120.933 121.223 -0.278 0.000 2.083 311 L HA -0.196 4.144 4.340 0.000 0.000 0.209 311 L C 2.554 179.371 176.870 -0.089 0.000 1.083 311 L CA 1.974 56.714 54.840 -0.167 0.000 0.752 311 L CB -0.482 41.494 42.059 -0.138 0.000 0.899 311 L HN 0.438 nan 8.230 nan 0.000 0.433 312 E N 0.507 120.659 120.200 -0.080 0.000 2.077 312 E HA -0.207 4.143 4.350 0.000 0.000 0.193 312 E C 2.045 178.629 176.600 -0.028 0.000 0.989 312 E CA 1.301 57.678 56.400 -0.038 0.000 0.800 312 E CB 0.133 29.817 29.700 -0.025 0.000 0.746 312 E HN 0.490 nan 8.360 nan 0.000 0.452 313 L N 0.003 121.204 121.223 -0.037 0.000 2.609 313 L HA 0.212 4.552 4.340 0.000 0.000 0.230 313 L C 0.290 177.159 176.870 -0.002 0.000 1.064 313 L CA -0.291 54.542 54.840 -0.010 0.000 0.873 313 L CB 1.125 43.186 42.059 0.003 0.000 1.139 313 L HN -0.125 nan 8.230 nan 0.000 0.490 314 V N 1.861 121.763 119.914 -0.021 0.000 2.555 314 V HA 0.171 4.291 4.120 0.000 0.000 0.286 314 V C -2.018 174.091 176.094 0.025 0.000 1.044 314 V CA -1.360 60.946 62.300 0.010 0.000 1.026 314 V CB 0.450 32.265 31.823 -0.013 0.000 0.981 314 V HN -0.011 nan 8.190 nan 0.000 0.480 315 P HA 0.057 nan 4.420 nan 0.000 0.261 315 P C 0.541 177.850 177.300 0.015 0.000 1.183 315 P CA 0.203 63.334 63.100 0.052 0.000 0.761 315 P CB 0.702 32.472 31.700 0.118 0.000 0.785 316 A N 4.362 127.169 122.820 -0.023 0.000 2.070 316 A HA -0.196 4.124 4.320 0.000 0.000 0.220 316 A C 1.783 179.342 177.584 -0.041 0.000 1.159 316 A CA 1.522 53.543 52.037 -0.027 0.000 0.656 316 A CB -0.840 18.145 19.000 -0.025 0.000 0.800 316 A HN 0.696 nan 8.150 nan 0.000 0.453 317 E N -1.541 118.591 120.200 -0.112 0.000 2.347 317 E HA -0.164 4.187 4.350 0.000 0.000 0.196 317 E C 1.292 177.798 176.600 -0.157 0.000 1.008 317 E CA 1.151 57.447 56.400 -0.173 0.000 0.852 317 E CB -0.317 29.203 29.700 -0.300 0.000 0.783 317 E HN 0.684 nan 8.360 nan 0.000 0.505 318 H N -0.200 118.904 119.070 0.056 0.000 2.648 318 H HA 0.221 4.777 4.556 0.000 0.000 0.265 318 H C 0.069 175.466 175.328 0.114 0.000 0.961 318 H CA -0.233 55.870 56.048 0.093 0.000 1.185 318 H CB 0.459 30.273 29.762 0.087 0.000 1.449 318 H HN 0.146 nan 8.280 nan 0.000 0.523 319 L N 2.323 123.638 121.223 0.154 0.000 2.281 319 L HA 0.211 4.551 4.340 0.000 0.000 0.285 319 L C -0.489 176.396 176.870 0.025 0.000 1.074 319 L CA -0.164 54.715 54.840 0.064 0.000 0.817 319 L CB 0.426 42.476 42.059 -0.015 0.000 1.168 319 L HN -0.066 nan 8.230 nan 0.000 0.434 320 N N 5.446 124.125 118.700 -0.036 0.000 2.501 320 N HA 0.387 5.127 4.740 0.000 0.000 0.245 320 N C -1.145 174.118 175.510 -0.413 0.000 0.974 320 N CA -0.387 52.554 53.050 -0.182 0.000 0.941 320 N CB 1.148 39.523 38.487 -0.187 0.000 1.122 320 N HN 0.538 nan 8.380 nan 0.000 0.507 321 L N 3.572 124.608 121.223 -0.313 0.000 2.289 321 L HA 0.561 4.901 4.340 0.000 0.000 0.285 321 L C -1.049 175.619 176.870 -0.336 0.000 1.049 321 L CA -0.724 53.910 54.840 -0.343 0.000 0.804 321 L CB 1.074 42.968 42.059 -0.275 0.000 1.195 321 L HN 0.230 nan 8.230 nan 0.000 0.428 322 V N 5.747 125.438 119.914 -0.372 0.000 2.443 322 V HA 0.350 4.470 4.120 0.000 0.000 0.293 322 V C -0.220 175.810 176.094 -0.107 0.000 1.021 322 V CA -0.612 61.543 62.300 -0.242 0.000 0.848 322 V CB 1.971 33.600 31.823 -0.324 0.000 0.998 322 V HN 0.454 nan 8.190 nan 0.000 0.424 323 V N 4.402 124.304 119.914 -0.019 0.000 2.398 323 V HA 0.488 4.608 4.120 0.000 0.000 0.286 323 V C -0.107 176.031 176.094 0.074 0.000 1.026 323 V CA -0.608 61.732 62.300 0.067 0.000 0.868 323 V CB 1.838 33.756 31.823 0.159 0.000 0.982 323 V HN 0.789 nan 8.190 nan 0.000 0.443 324 E N 4.261 124.493 120.200 0.053 0.000 2.073 324 E HA 0.191 4.541 4.350 0.000 0.000 0.269 324 E C 0.606 177.220 176.600 0.023 0.000 0.917 324 E CA -0.425 55.997 56.400 0.035 0.000 0.757 324 E CB 1.765 31.477 29.700 0.020 0.000 1.111 324 E HN 0.796 nan 8.360 nan 0.000 0.410 325 K N 1.610 122.034 120.400 0.040 0.000 2.147 325 K HA -0.118 4.202 4.320 0.000 0.000 0.205 325 K C 0.392 177.019 176.600 0.045 0.000 1.049 325 K CA 1.252 57.551 56.287 0.020 0.000 0.936 325 K CB 0.255 32.784 32.500 0.049 0.000 0.722 325 K HN 0.086 nan 8.250 nan 0.000 0.446 326 D N 0.986 121.455 120.400 0.115 0.000 2.349 326 D HA 0.080 4.721 4.640 0.000 0.000 0.214 326 D C 0.402 176.843 176.300 0.236 0.000 1.063 326 D CA 0.270 54.404 54.000 0.224 0.000 0.847 326 D CB 0.394 41.275 40.800 0.135 0.000 0.933 326 D HN 0.384 nan 8.370 nan 0.000 0.513 327 G N 1.585 110.458 108.800 0.122 0.000 2.406 327 G HA2 0.261 4.221 3.960 0.000 0.000 0.251 327 G HA3 0.261 4.221 3.960 0.000 0.000 0.251 327 G C 0.325 175.287 174.900 0.104 0.000 1.271 327 G CA -0.368 44.778 45.100 0.077 0.000 0.859 327 G HN -0.001 nan 8.290 nan 0.000 0.540 328 D N -0.035 120.424 120.400 0.098 0.000 2.496 328 D HA 0.126 4.766 4.640 0.000 0.000 0.283 328 D C 0.474 176.780 176.300 0.010 0.000 1.214 328 D CA -0.811 53.246 54.000 0.096 0.000 1.089 328 D CB -0.339 40.531 40.800 0.118 0.000 1.141 328 D HN 0.437 nan 8.370 nan 0.000 0.580 329 H N -1.308 117.731 119.070 -0.053 0.000 3.125 329 H HA 0.085 4.641 4.556 0.000 0.000 0.310 329 H C 0.534 175.717 175.328 -0.243 0.000 0.980 329 H CA 0.140 56.115 56.048 -0.122 0.000 1.422 329 H CB -0.310 29.409 29.762 -0.072 0.000 1.432 329 H HN 0.525 nan 8.280 nan 0.000 0.577 330 C N 3.154 121.961 119.300 -0.821 0.000 4.378 330 C HA -0.295 4.165 4.460 0.000 0.000 0.279 330 C C 1.602 176.397 174.990 -0.326 0.000 1.481 330 C CA 0.414 58.940 59.018 -0.821 0.000 1.849 330 C CB -2.801 23.925 27.740 -1.690 0.000 1.542 330 C HN 1.105 nan 8.230 nan 0.000 0.743 331 C N -1.314 117.861 119.300 -0.209 0.000 4.331 331 C HA -0.204 4.256 4.460 0.000 0.000 0.293 331 C C 1.597 176.604 174.990 0.028 0.000 1.436 331 C CA 1.026 60.020 59.018 -0.041 0.000 1.993 331 C CB -2.750 25.000 27.740 0.016 0.000 1.266 331 C HN 0.825 nan 8.230 nan 0.000 0.795 332 H N 1.582 120.710 119.070 0.096 0.000 2.422 332 H HA -0.099 4.457 4.556 0.000 0.000 0.298 332 H C 1.987 177.363 175.328 0.080 0.000 1.098 332 H CA 2.004 58.110 56.048 0.097 0.000 1.315 332 H CB -0.169 29.626 29.762 0.054 0.000 1.382 332 H HN 0.896 nan 8.280 nan 0.000 0.523 333 N N 1.372 120.181 118.700 0.181 0.000 2.520 333 N HA -0.106 4.635 4.740 0.000 0.000 0.185 333 N C 1.501 177.069 175.510 0.097 0.000 1.068 333 N CA 0.506 53.630 53.050 0.124 0.000 0.911 333 N CB -0.732 37.814 38.487 0.098 0.000 0.961 333 N HN 0.351 nan 8.380 nan 0.000 0.446 334 L N -0.986 120.294 121.223 0.094 0.000 2.592 334 L HA 0.289 4.629 4.340 0.000 0.000 0.227 334 L C 1.300 178.208 176.870 0.063 0.000 1.127 334 L CA 0.175 55.057 54.840 0.069 0.000 0.884 334 L CB -0.676 41.416 42.059 0.055 0.000 1.065 334 L HN 0.370 nan 8.230 nan 0.000 0.457 335 G N 0.895 109.747 108.800 0.086 0.000 2.584 335 G HA2 -0.325 3.635 3.960 0.000 0.000 0.229 335 G HA3 -0.325 3.635 3.960 0.000 0.000 0.229 335 G C 0.385 175.319 174.900 0.057 0.000 1.320 335 G CA 0.084 45.226 45.100 0.070 0.000 0.891 335 G HN 0.116 nan 8.290 nan 0.000 0.573 336 I N 0.619 121.206 120.570 0.028 0.000 2.761 336 I HA 0.039 4.209 4.170 0.000 0.000 0.261 336 I C 2.861 178.959 176.117 -0.031 0.000 1.198 336 I CA 1.189 62.490 61.300 0.001 0.000 1.482 336 I CB -0.232 37.762 38.000 -0.009 0.000 1.100 336 I HN 0.587 nan 8.210 nan 0.000 0.445 337 R N 1.042 121.531 120.500 -0.018 0.000 2.113 337 R HA -0.196 4.144 4.340 0.000 0.000 0.244 337 R C -0.530 175.738 176.300 -0.054 0.000 1.142 337 R CA 2.229 58.311 56.100 -0.029 0.000 0.953 337 R CB -1.612 28.682 30.300 -0.009 0.000 0.860 337 R HN 0.375 nan 8.270 nan 0.000 0.438 338 P HA -0.144 nan 4.420 nan 0.000 0.218 338 P C 0.588 177.743 177.300 -0.242 0.000 1.148 338 P CA 1.365 64.398 63.100 -0.111 0.000 0.822 338 P CB 0.001 31.644 31.700 -0.095 0.000 0.784 339 R N -0.651 119.689 120.500 -0.266 0.000 2.075 339 R HA -0.016 4.324 4.340 0.000 0.000 0.232 339 R C 2.336 178.498 176.300 -0.231 0.000 1.126 339 R CA 1.089 56.981 56.100 -0.348 0.000 0.963 339 R CB -1.162 28.978 30.300 -0.267 0.000 0.858 339 R HN 0.240 nan 8.270 nan 0.000 0.435 340 L N 0.905 122.041 121.223 -0.144 0.000 2.079 340 L HA -0.142 4.198 4.340 0.000 0.000 0.210 340 L C 1.247 178.055 176.870 -0.102 0.000 1.081 340 L CA 0.955 55.730 54.840 -0.108 0.000 0.752 340 L CB -0.521 41.495 42.059 -0.073 0.000 0.896 340 L HN 0.185 nan 8.230 nan 0.000 0.433 344 D N -0.496 119.916 120.400 0.019 0.000 2.144 344 D HA -0.127 4.513 4.640 0.000 0.000 0.200 344 D C 1.414 177.822 176.300 0.180 0.000 0.978 344 D CA 1.471 55.516 54.000 0.074 0.000 0.833 344 D CB -0.268 40.547 40.800 0.026 0.000 0.961 344 D HN 0.682 nan 8.370 nan 0.000 0.470 345 W N 1.530 122.794 121.300 -0.061 0.000 2.355 345 W HA -0.111 4.549 4.660 0.000 0.000 0.309 345 W C 2.056 178.560 176.519 -0.026 0.000 1.206 345 W CA 1.041 58.354 57.345 -0.053 0.000 1.284 345 W CB -0.378 28.962 29.460 -0.201 0.000 1.145 345 W HN -0.109 nan 8.180 nan 0.000 0.502 346 L N -0.405 120.937 121.223 0.199 0.000 2.079 346 L HA -0.267 4.074 4.340 0.000 0.000 0.210 346 L C 2.451 179.302 176.870 -0.031 0.000 1.081 346 L CA 1.806 56.672 54.840 0.045 0.000 0.752 346 L CB -1.244 40.892 42.059 0.128 0.000 0.896 346 L HN 0.149 nan 8.230 nan 0.000 0.433 347 Y N 1.071 121.328 120.300 -0.072 0.000 2.114 347 Y HA -0.304 4.247 4.550 0.000 0.000 0.284 347 Y C 2.292 178.122 175.900 -0.116 0.000 1.143 347 Y CA 1.865 59.923 58.100 -0.071 0.000 1.135 347 Y CB -0.241 38.194 38.460 -0.041 0.000 0.980 347 Y HN 0.193 nan 8.280 nan 0.000 0.499 348 D N -0.194 120.153 120.400 -0.089 0.000 2.116 348 D HA -0.208 4.433 4.640 0.000 0.000 0.193 348 D C 2.370 178.460 176.300 -0.349 0.000 0.998 348 D CA 2.049 55.914 54.000 -0.225 0.000 0.836 348 D CB -0.542 40.168 40.800 -0.151 0.000 0.951 348 D HN 0.345 nan 8.370 nan 0.000 0.449 349 V N 0.312 119.949 119.914 -0.461 0.000 2.323 349 V HA -0.162 3.958 4.120 0.000 0.000 0.244 349 V C 2.217 178.129 176.094 -0.303 0.000 1.041 349 V CA 1.086 63.113 62.300 -0.455 0.000 1.025 349 V CB -0.140 31.266 31.823 -0.695 0.000 0.656 349 V HN 0.130 nan 8.190 nan 0.000 0.451 350 L N -1.161 119.902 121.223 -0.267 0.000 2.298 350 L HA 0.141 4.482 4.340 0.000 0.000 0.209 350 L C 2.028 178.781 176.870 -0.196 0.000 1.084 350 L CA 1.297 56.029 54.840 -0.180 0.000 0.816 350 L CB -0.270 41.728 42.059 -0.103 0.000 0.967 350 L HN 0.130 nan 8.230 nan 0.000 0.460 351 V N -1.001 118.726 119.914 -0.311 0.000 2.490 351 V HA 0.117 4.237 4.120 0.000 0.000 0.238 351 V C 2.454 178.308 176.094 -0.400 0.000 1.056 351 V CA 1.085 63.171 62.300 -0.358 0.000 1.075 351 V CB -0.862 30.683 31.823 -0.463 0.000 0.746 351 V HN 0.304 nan 8.190 nan 0.000 0.479 352 A N 0.033 122.500 122.820 -0.587 0.000 2.067 352 A HA 0.205 4.525 4.320 0.000 0.000 0.219 352 A C 2.046 179.491 177.584 -0.232 0.000 1.158 352 A CA 1.346 53.150 52.037 -0.390 0.000 0.661 352 A CB -0.960 17.809 19.000 -0.385 0.000 0.801 352 A HN 1.404 nan 8.150 nan 0.000 0.452 353 G N -0.414 108.247 108.800 -0.232 0.000 2.225 353 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 353 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 353 G C 0.188 175.008 174.900 -0.133 0.000 1.024 353 G CA 0.815 45.817 45.100 -0.162 0.000 0.784 353 G HN 0.912 nan 8.290 nan 0.000 0.507 354 K N 0.088 120.396 120.400 -0.152 0.000 2.295 354 K HA 0.434 4.755 4.320 0.000 0.000 0.270 354 K C 0.266 176.804 176.600 -0.105 0.000 1.011 354 K CA -0.348 55.873 56.287 -0.110 0.000 0.953 354 K CB 0.337 32.776 32.500 -0.101 0.000 0.956 354 K HN 0.117 nan 8.250 nan 0.000 0.477 355 K N 2.923 123.286 120.400 -0.060 0.000 2.268 355 K HA 0.201 4.521 4.320 0.000 0.000 0.276 355 K C -1.068 175.521 176.600 -0.017 0.000 1.080 355 K CA -0.633 55.631 56.287 -0.037 0.000 0.910 355 K CB 1.554 34.045 32.500 -0.016 0.000 1.163 355 K HN 0.290 nan 8.250 nan 0.000 0.465 356 V N 2.927 122.830 119.914 -0.018 0.000 2.546 356 V HA 0.224 4.344 4.120 0.000 0.000 0.284 356 V C 0.343 176.493 176.094 0.094 0.000 1.050 356 V CA -0.791 61.528 62.300 0.031 0.000 0.981 356 V CB 1.309 33.131 31.823 -0.002 0.000 0.990 356 V HN 0.834 nan 8.190 nan 0.000 0.474 357 A N 8.494 131.373 122.820 0.099 0.000 2.492 357 A HA 0.478 4.798 4.320 0.000 0.000 0.254 357 A C -1.962 175.696 177.584 0.122 0.000 1.091 357 A CA -1.051 51.040 52.037 0.089 0.000 0.768 357 A CB -0.255 18.787 19.000 0.070 0.000 1.028 357 A HN 0.671 nan 8.150 nan 0.000 0.498 358 P HA 0.250 nan 4.420 nan 0.000 0.271 358 P C -0.099 177.233 177.300 0.054 0.000 1.216 358 P CA 0.330 63.482 63.100 0.086 0.000 0.771 358 P CB 0.929 32.660 31.700 0.050 0.000 0.864 362 G N 3.186 112.034 108.800 0.080 0.000 2.168 362 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 362 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 362 G C -0.661 174.374 174.900 0.225 0.000 0.997 362 G CA 0.662 45.828 45.100 0.111 0.000 0.708 362 G HN 0.496 nan 8.290 nan 0.000 0.520 363 W N 1.164 122.439 121.300 -0.043 0.000 2.998 363 W HA 0.515 5.175 4.660 0.000 0.000 0.335 363 W C -1.937 174.558 176.519 -0.041 0.000 1.110 363 W CA -1.284 56.033 57.345 -0.046 0.000 1.230 363 W CB 1.778 31.198 29.460 -0.066 0.000 1.405 363 W HN 0.119 nan 8.180 nan 0.000 0.493 364 P HA 0.267 nan 4.420 nan 0.000 0.274 364 P C -0.807 176.144 177.300 -0.581 0.000 1.256 364 P CA -0.481 61.974 63.100 -1.075 0.000 0.795 364 P CB 1.121 32.308 31.700 -0.855 0.000 1.038 365 L N 0.382 121.197 121.223 -0.679 0.000 2.426 365 L HA 0.495 4.835 4.340 0.000 0.000 0.271 365 L C 0.991 177.731 176.870 -0.217 0.000 1.169 365 L CA 1.080 55.740 54.840 -0.298 0.000 0.836 365 L CB -0.620 41.301 42.059 -0.229 0.000 1.112 365 L HN 0.901 nan 8.230 nan 0.000 0.465 366 E N 0.000 120.125 120.200 -0.125 0.000 2.725 366 E HA 0.000 4.350 4.350 0.000 0.000 0.291 366 E CA 0.000 nan 56.400 nan 0.000 0.976 366 E CB 0.000 nan 29.700 nan 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440