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 1qg6_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 2 G C 0.000 174.843 174.900 -0.096 0.000 0.946 2 G CA 0.000 44.998 45.100 -0.169 0.000 0.502 3 F N -0.857 119.096 119.950 0.006 0.000 2.802 3 F HA 0.430 4.952 4.527 -0.007 0.000 0.300 3 F C 1.250 177.049 175.800 -0.002 0.000 1.168 3 F CA -0.054 57.952 58.000 0.010 0.000 1.433 3 F CB -0.086 38.935 39.000 0.036 0.000 1.115 3 F HN 0.163 nan 8.300 nan 0.000 0.582 4 L N -0.292 120.894 121.223 -0.062 0.000 2.808 4 L HA 0.256 4.592 4.340 -0.007 0.000 0.246 4 L C 0.627 177.474 176.870 -0.038 0.000 1.153 4 L CA -0.254 54.576 54.840 -0.017 0.000 0.956 4 L CB -0.140 41.866 42.059 -0.088 0.000 1.270 4 L HN -0.034 nan 8.230 nan 0.000 0.528 5 S N 0.535 116.210 115.700 -0.041 0.000 2.546 5 S HA 0.251 4.717 4.470 -0.007 0.000 0.290 5 S C 1.233 175.816 174.600 -0.029 0.000 1.290 5 S CA 0.919 59.096 58.200 -0.039 0.000 1.069 5 S CB 0.728 63.911 63.200 -0.029 0.000 0.846 5 S HN 0.652 nan 8.310 nan 0.000 0.495 6 G N 2.540 111.316 108.800 -0.040 0.000 2.176 6 G HA2 -0.196 3.759 3.960 -0.007 0.000 0.253 6 G HA3 -0.196 3.759 3.960 -0.007 0.000 0.253 6 G C -0.095 174.757 174.900 -0.080 0.000 0.979 6 G CA -0.160 44.909 45.100 -0.052 0.000 0.641 6 G HN 0.527 nan 8.290 nan 0.000 0.530 7 K N 0.299 120.654 120.400 -0.076 0.000 2.130 7 K HA 0.605 4.921 4.320 -0.007 0.000 0.268 7 K C 0.232 176.735 176.600 -0.162 0.000 0.983 7 K CA -0.632 55.596 56.287 -0.099 0.000 0.893 7 K CB 1.407 33.879 32.500 -0.048 0.000 1.066 7 K HN 0.283 nan 8.250 nan 0.000 0.450 8 R N 2.354 122.692 120.500 -0.270 0.000 2.337 8 R HA 0.487 4.823 4.340 -0.007 0.000 0.319 8 R C -0.383 175.799 176.300 -0.196 0.000 0.954 8 R CA -0.306 55.441 56.100 -0.587 0.000 0.840 8 R CB 0.801 30.303 30.300 -1.330 0.000 1.164 8 R HN 0.476 nan 8.270 nan 0.000 0.472 9 I N 3.722 124.341 120.570 0.082 0.000 2.509 9 I HA 0.281 4.446 4.170 -0.007 0.000 0.293 9 I C -0.869 175.495 176.117 0.412 0.000 1.020 9 I CA -1.206 60.279 61.300 0.307 0.000 1.088 9 I CB 2.061 40.160 38.000 0.166 0.000 1.267 9 I HN 0.317 nan 8.210 nan 0.000 0.430 10 L N 7.920 129.422 121.223 0.465 0.000 2.276 10 L HA 0.532 4.868 4.340 -0.007 0.000 0.286 10 L C -0.807 176.161 176.870 0.163 0.000 1.061 10 L CA -0.075 54.908 54.840 0.240 0.000 0.807 10 L CB 1.312 43.520 42.059 0.248 0.000 1.177 10 L HN 0.330 nan 8.230 nan 0.000 0.429 11 V N 4.508 124.381 119.914 -0.068 0.000 2.384 11 V HA 0.530 4.646 4.120 -0.007 0.000 0.287 11 V C 0.371 176.502 176.094 0.062 0.000 1.020 11 V CA -0.235 62.057 62.300 -0.013 0.000 0.850 11 V CB 1.483 33.208 31.823 -0.163 0.000 0.987 11 V HN 0.950 nan 8.190 nan 0.000 0.436 12 T N 0.779 115.403 114.554 0.116 0.000 2.923 12 T HA 0.674 5.020 4.350 -0.007 0.000 0.281 12 T C 1.059 175.817 174.700 0.097 0.000 0.995 12 T CA 0.184 62.335 62.100 0.085 0.000 0.985 12 T CB 1.598 70.491 68.868 0.041 0.000 1.114 12 T HN 1.771 nan 8.240 nan 0.000 0.548 13 G N -0.362 108.480 108.800 0.071 0.000 2.162 13 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.260 13 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.260 13 G C 0.084 175.054 174.900 0.116 0.000 0.976 13 G CA 0.000 45.139 45.100 0.065 0.000 0.655 13 G HN 1.087 nan 8.290 nan 0.000 0.533 14 V N 0.560 120.589 119.914 0.191 0.000 2.470 14 V HA 0.539 4.654 4.120 -0.007 0.000 0.276 14 V C 1.232 177.435 176.094 0.182 0.000 1.040 14 V CA 1.108 63.540 62.300 0.220 0.000 1.008 14 V CB 1.163 33.185 31.823 0.332 0.000 0.990 14 V HN 0.917 nan 8.190 nan 0.000 0.477 15 A N 4.117 127.018 122.820 0.136 0.000 2.141 15 A HA 0.566 4.881 4.320 -0.007 0.000 0.201 15 A C 0.776 178.434 177.584 0.124 0.000 1.344 15 A CA 0.688 52.788 52.037 0.105 0.000 0.971 15 A CB 0.464 19.496 19.000 0.053 0.000 1.035 15 A HN 0.990 nan 8.150 nan 0.000 0.480 16 S N -1.814 113.944 115.700 0.096 0.000 2.703 16 S HA 0.417 4.883 4.470 -0.007 0.000 0.273 16 S C -0.027 174.391 174.600 -0.304 0.000 1.178 16 S CA -0.064 58.167 58.200 0.052 0.000 0.838 16 S CB 0.797 63.996 63.200 -0.001 0.000 1.178 16 S HN 0.020 nan 8.310 nan 0.000 0.494 17 K N -0.048 120.053 120.400 -0.497 0.000 2.439 17 K HA 0.301 4.617 4.320 -0.007 0.000 0.197 17 K C 1.320 177.650 176.600 -0.451 0.000 1.041 17 K CA 0.837 56.516 56.287 -1.015 0.000 0.970 17 K CB -0.528 31.543 32.500 -0.714 0.000 0.773 17 K HN 0.534 nan 8.250 nan 0.000 0.479 18 L N 0.041 121.140 121.223 -0.207 0.000 2.446 18 L HA 0.055 4.391 4.340 -0.007 0.000 0.219 18 L C 0.485 177.342 176.870 -0.021 0.000 1.116 18 L CA -0.133 54.662 54.840 -0.076 0.000 0.844 18 L CB 0.073 42.098 42.059 -0.056 0.000 0.970 18 L HN -0.066 nan 8.230 nan 0.000 0.457 19 S N 0.447 116.135 115.700 -0.020 0.000 2.552 19 S HA 0.021 4.486 4.470 -0.007 0.000 0.289 19 S C 1.542 176.194 174.600 0.087 0.000 1.304 19 S CA -0.205 58.018 58.200 0.038 0.000 1.063 19 S CB 0.879 64.119 63.200 0.066 0.000 0.848 19 S HN 0.146 nan 8.310 nan 0.000 0.499 20 I N 2.529 123.136 120.570 0.061 0.000 2.264 20 I HA -0.262 3.903 4.170 -0.007 0.000 0.248 20 I C 2.478 178.648 176.117 0.088 0.000 1.111 20 I CA 1.421 62.761 61.300 0.068 0.000 1.382 20 I CB -0.451 37.578 38.000 0.048 0.000 1.060 20 I HN 0.803 nan 8.210 nan 0.000 0.418 21 A N -0.170 122.711 122.820 0.100 0.000 2.024 21 A HA -0.288 4.028 4.320 -0.007 0.000 0.220 21 A C 2.244 179.919 177.584 0.151 0.000 1.164 21 A CA 1.494 53.605 52.037 0.124 0.000 0.643 21 A CB -0.962 18.123 19.000 0.142 0.000 0.806 21 A HN 0.571 nan 8.150 nan 0.000 0.451 22 Y N 0.368 120.678 120.300 0.017 0.000 2.200 22 Y HA -0.010 4.536 4.550 -0.007 0.000 0.290 22 Y C 2.456 178.346 175.900 -0.018 0.000 1.137 22 Y CA 1.441 59.514 58.100 -0.045 0.000 1.163 22 Y CB -0.509 37.835 38.460 -0.193 0.000 0.988 22 Y HN 0.268 nan 8.280 nan 0.000 0.518 23 G N 0.379 109.189 108.800 0.017 0.000 2.422 23 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.218 23 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.218 23 G C 1.645 176.521 174.900 -0.041 0.000 1.146 23 G CA 1.232 46.312 45.100 -0.034 0.000 0.769 23 G HN 0.490 nan 8.290 nan 0.000 0.547 24 I N 1.254 121.830 120.570 0.009 0.000 2.202 24 I HA -0.158 4.008 4.170 -0.007 0.000 0.242 24 I C 3.304 179.431 176.117 0.016 0.000 1.091 24 I CA 0.943 62.263 61.300 0.032 0.000 1.368 24 I CB -0.234 37.804 38.000 0.064 0.000 1.058 24 I HN 0.244 nan 8.210 nan 0.000 0.410 25 A N 0.099 122.924 122.820 0.009 0.000 1.883 25 A HA -0.280 4.036 4.320 -0.007 0.000 0.217 25 A C 2.269 179.850 177.584 -0.005 0.000 1.186 25 A CA 1.676 53.739 52.037 0.045 0.000 0.624 25 A CB -0.699 18.424 19.000 0.205 0.000 0.822 25 A HN 0.455 nan 8.150 nan 0.000 0.444 26 Q N -0.896 118.809 119.800 -0.160 0.000 2.030 26 Q HA -0.185 4.151 4.340 -0.007 0.000 0.204 26 Q C 2.479 178.470 176.000 -0.015 0.000 0.986 26 Q CA 1.629 57.351 55.803 -0.135 0.000 0.843 26 Q CB -0.377 28.205 28.738 -0.260 0.000 0.904 26 Q HN 0.698 nan 8.270 nan 0.000 0.420 27 A N 0.521 123.327 122.820 -0.023 0.000 1.902 27 A HA -0.184 4.132 4.320 -0.007 0.000 0.217 27 A C 2.027 179.592 177.584 -0.031 0.000 1.181 27 A CA 1.425 53.456 52.037 -0.011 0.000 0.623 27 A CB -0.480 18.534 19.000 0.023 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 M N -1.811 117.791 119.600 0.003 0.000 2.175 28 M HA -0.131 4.344 4.480 -0.007 0.000 0.264 28 M C 2.212 178.506 176.300 -0.010 0.000 1.063 28 M CA 1.904 57.198 55.300 -0.011 0.000 1.119 28 M CB -0.526 32.094 32.600 0.034 0.000 1.377 28 M HN 0.733 nan 8.290 nan 0.000 0.415 29 H N 0.536 119.585 119.070 -0.035 0.000 2.357 29 H HA -0.088 4.463 4.556 -0.008 0.000 0.301 29 H C 2.118 177.416 175.328 -0.049 0.000 1.082 29 H CA 1.871 57.910 56.048 -0.015 0.000 1.342 29 H CB -0.077 29.695 29.762 0.016 0.000 1.389 29 H HN 0.176 nan 8.280 nan 0.000 0.511 30 R N 0.296 120.711 120.500 -0.141 0.000 2.105 30 R HA -0.111 4.224 4.340 -0.007 0.000 0.239 30 R C 0.992 177.138 176.300 -0.257 0.000 1.135 30 R CA 1.647 57.629 56.100 -0.196 0.000 0.967 30 R CB 0.076 30.321 30.300 -0.092 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.442 31 E N -0.881 119.141 120.200 -0.297 0.000 2.476 31 E HA 0.061 4.407 4.350 -0.007 0.000 0.191 31 E C 0.791 177.203 176.600 -0.312 0.000 1.064 31 E CA 0.704 56.846 56.400 -0.431 0.000 0.866 31 E CB 0.810 30.019 29.700 -0.819 0.000 0.952 31 E HN 0.639 nan 8.360 nan 0.000 0.492 32 G N 0.808 109.461 108.800 -0.245 0.000 2.176 32 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.232 32 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.232 32 G C 0.520 175.363 174.900 -0.094 0.000 0.986 32 G CA 0.073 45.071 45.100 -0.170 0.000 0.643 32 G HN 0.497 nan 8.290 nan 0.000 0.522 33 A N -0.049 122.730 122.820 -0.068 0.000 2.351 33 A HA 0.651 4.967 4.320 -0.007 0.000 0.257 33 A C 0.353 177.979 177.584 0.071 0.000 1.087 33 A CA 0.116 52.150 52.037 -0.006 0.000 0.798 33 A CB 0.408 19.414 19.000 0.011 0.000 1.033 33 A HN 0.438 nan 8.150 nan 0.000 0.488 34 E N 0.582 120.827 120.200 0.076 0.000 2.227 34 E HA 0.505 4.850 4.350 -0.007 0.000 0.282 34 E C -0.929 175.854 176.600 0.304 0.000 1.015 34 E CA -0.099 56.418 56.400 0.194 0.000 0.823 34 E CB 1.020 30.817 29.700 0.160 0.000 1.081 34 E HN 0.548 nan 8.360 nan 0.000 0.396 35 L N 1.481 122.912 121.223 0.347 0.000 2.303 35 L HA 0.845 5.181 4.340 -0.007 0.000 0.266 35 L C -0.389 176.547 176.870 0.110 0.000 1.011 35 L CA -1.014 53.957 54.840 0.218 0.000 0.818 35 L CB 1.798 43.812 42.059 -0.075 0.000 1.326 35 L HN 0.515 nan 8.230 nan 0.000 0.435 36 A N 1.027 123.708 122.820 -0.232 0.000 2.515 36 A HA 0.878 5.194 4.320 -0.007 0.000 0.298 36 A C -1.542 175.757 177.584 -0.476 0.000 1.059 36 A CA -0.351 51.463 52.037 -0.372 0.000 0.698 36 A CB 1.263 19.795 19.000 -0.780 0.000 1.289 36 A HN 0.485 nan 8.150 nan 0.000 0.404 37 F N 0.311 120.220 119.950 -0.068 0.000 2.577 37 F HA 0.711 5.234 4.527 -0.005 0.000 0.318 37 F C 0.845 176.621 175.800 -0.039 0.000 1.065 37 F CA -0.315 57.684 58.000 -0.002 0.000 0.929 37 F CB 2.855 41.894 39.000 0.066 0.000 1.237 37 F HN 0.668 nan 8.300 nan 0.000 0.468 38 T N -1.140 113.504 114.554 0.150 0.000 2.942 38 T HA 0.765 5.110 4.350 -0.007 0.000 0.289 38 T C -1.323 173.434 174.700 0.095 0.000 1.044 38 T CA -0.749 61.339 62.100 -0.021 0.000 1.023 38 T CB 1.865 70.634 68.868 -0.165 0.000 1.123 38 T HN 0.590 nan 8.240 nan 0.000 0.512 39 Y N -1.360 118.930 120.300 -0.016 0.000 2.524 39 Y HA 0.555 5.101 4.550 -0.006 0.000 0.347 39 Y C 1.154 177.028 175.900 -0.044 0.000 1.005 39 Y CA -1.313 56.777 58.100 -0.016 0.000 1.025 39 Y CB 1.690 40.135 38.460 -0.026 0.000 1.275 39 Y HN 0.718 nan 8.280 nan 0.000 0.460 40 Q N 1.907 121.752 119.800 0.075 0.000 2.046 40 Q HA -0.084 4.252 4.340 -0.007 0.000 0.200 40 Q C -0.615 175.392 176.000 0.012 0.000 0.975 40 Q CA 2.054 57.847 55.803 -0.017 0.000 0.836 40 Q CB 0.167 28.893 28.738 -0.019 0.000 0.896 40 Q HN 0.969 nan 8.270 nan 0.000 0.428 41 N N -2.182 116.612 118.700 0.157 0.000 3.106 41 N HA 0.086 4.821 4.740 -0.007 0.000 0.253 41 N C -0.769 174.858 175.510 0.196 0.000 1.506 41 N CA -0.323 52.818 53.050 0.150 0.000 0.876 41 N CB 0.040 38.547 38.487 0.034 0.000 1.452 41 N HN -0.265 nan 8.380 nan 0.000 0.542 42 D N -0.245 120.212 120.400 0.096 0.000 2.218 42 D HA -0.104 4.532 4.640 -0.007 0.000 0.204 42 D C 1.006 177.268 176.300 -0.063 0.000 0.976 42 D CA 0.965 54.959 54.000 -0.009 0.000 0.853 42 D CB 0.048 40.839 40.800 -0.015 0.000 0.939 42 D HN 0.439 nan 8.370 nan 0.000 0.481 43 K N 0.055 120.436 120.400 -0.032 0.000 2.281 43 K HA -0.062 4.253 4.320 -0.007 0.000 0.203 43 K C 1.603 178.161 176.600 -0.070 0.000 1.046 43 K CA 0.592 56.850 56.287 -0.049 0.000 0.938 43 K CB 0.117 32.598 32.500 -0.032 0.000 0.737 43 K HN 0.277 nan 8.250 nan 0.000 0.458 44 L N -0.748 120.434 121.223 -0.067 0.000 2.817 44 L HA 0.094 4.430 4.340 -0.007 0.000 0.248 44 L C 2.038 178.770 176.870 -0.229 0.000 1.133 44 L CA -0.104 54.681 54.840 -0.090 0.000 0.935 44 L CB 0.011 42.075 42.059 0.008 0.000 1.266 44 L HN -0.039 nan 8.230 nan 0.000 0.535 45 K N 1.409 121.562 120.400 -0.411 0.000 2.089 45 K HA -0.192 4.124 4.320 -0.007 0.000 0.210 45 K C 1.975 178.266 176.600 -0.514 0.000 1.048 45 K CA 1.869 57.670 56.287 -0.809 0.000 0.926 45 K CB -0.240 31.743 32.500 -0.863 0.000 0.714 45 K HN 0.337 nan 8.250 nan 0.000 0.448 46 G N 0.729 109.314 108.800 -0.359 0.000 2.433 46 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.216 46 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.216 46 G C 1.556 176.227 174.900 -0.382 0.000 1.186 46 G CA 0.816 45.728 45.100 -0.314 0.000 0.779 46 G HN 0.298 nan 8.290 nan 0.000 0.543 47 R N -0.487 119.766 120.500 -0.411 0.000 2.081 47 R HA -0.041 4.295 4.340 -0.007 0.000 0.235 47 R C 2.764 178.570 176.300 -0.823 0.000 1.131 47 R CA 1.294 56.990 56.100 -0.672 0.000 0.960 47 R CB -0.409 29.606 30.300 -0.474 0.000 0.856 47 R HN 0.309 nan 8.270 nan 0.000 0.436 48 V N 0.503 120.177 119.914 -0.401 0.000 2.358 48 V HA -0.222 3.893 4.120 -0.007 0.000 0.246 48 V C 2.012 177.925 176.094 -0.302 0.000 1.047 48 V CA 1.835 64.003 62.300 -0.221 0.000 1.035 48 V CB -0.406 31.387 31.823 -0.050 0.000 0.658 48 V HN 0.349 nan 8.190 nan 0.000 0.452 49 E N -0.093 119.916 120.200 -0.319 0.000 2.077 49 E HA -0.257 4.089 4.350 -0.007 0.000 0.193 49 E C 2.355 178.801 176.600 -0.257 0.000 0.989 49 E CA 1.524 57.770 56.400 -0.255 0.000 0.800 49 E CB -0.120 29.436 29.700 -0.241 0.000 0.746 49 E HN 0.653 nan 8.360 nan 0.000 0.452 50 E N -0.244 119.750 120.200 -0.343 0.000 2.051 50 E HA -0.196 4.150 4.350 -0.007 0.000 0.192 50 E C 1.887 178.380 176.600 -0.179 0.000 0.991 50 E CA 1.123 57.342 56.400 -0.301 0.000 0.799 50 E CB -0.194 29.254 29.700 -0.421 0.000 0.748 50 E HN 0.341 nan 8.360 nan 0.000 0.449 51 F N 0.790 120.636 119.950 -0.172 0.000 2.102 51 F HA -0.185 4.337 4.527 -0.007 0.000 0.298 51 F C 2.675 178.293 175.800 -0.303 0.000 1.105 51 F CA 0.448 58.355 58.000 -0.155 0.000 1.239 51 F CB -0.290 38.646 39.000 -0.107 0.000 0.991 51 F HN 0.145 nan 8.300 nan 0.000 0.474 52 A N 0.394 123.016 122.820 -0.329 0.000 1.940 52 A HA -0.180 4.136 4.320 -0.007 0.000 0.219 52 A C 2.348 179.857 177.584 -0.125 0.000 1.176 52 A CA 1.807 53.571 52.037 -0.455 0.000 0.631 52 A CB -1.164 17.580 19.000 -0.426 0.000 0.814 52 A HN 0.358 nan 8.150 nan 0.000 0.446 53 A N -0.682 122.081 122.820 -0.096 0.000 1.858 53 A HA -0.229 4.086 4.320 -0.007 0.000 0.216 53 A C 2.087 179.651 177.584 -0.033 0.000 1.190 53 A CA 1.681 53.690 52.037 -0.047 0.000 0.617 53 A CB -0.685 18.282 19.000 -0.055 0.000 0.827 53 A HN 0.632 nan 8.150 nan 0.000 0.443 54 Q N -0.670 119.118 119.800 -0.020 0.000 2.234 54 Q HA -0.053 4.282 4.340 -0.007 0.000 0.206 54 Q C 1.086 177.025 176.000 -0.101 0.000 0.980 54 Q CA 1.046 56.842 55.803 -0.012 0.000 0.869 54 Q CB -0.259 28.515 28.738 0.060 0.000 0.912 54 Q HN 0.641 nan 8.270 nan 0.000 0.436 55 L N -0.554 120.579 121.223 -0.151 0.000 2.728 55 L HA 0.249 4.585 4.340 -0.007 0.000 0.235 55 L C 0.750 177.473 176.870 -0.244 0.000 1.197 55 L CA -0.025 54.579 54.840 -0.393 0.000 0.992 55 L CB 0.044 41.984 42.059 -0.198 0.000 1.263 55 L HN 0.309 nan 8.230 nan 0.000 0.484 56 G N 0.492 109.252 108.800 -0.067 0.000 2.198 56 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.260 56 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.260 56 G C 0.180 175.147 174.900 0.112 0.000 1.025 56 G CA 0.671 45.803 45.100 0.054 0.000 0.769 56 G HN 0.423 nan 8.290 nan 0.000 0.507 57 S N -0.459 115.313 115.700 0.120 0.000 2.513 57 S HA 0.608 5.073 4.470 -0.007 0.000 0.299 57 S C 0.337 174.994 174.600 0.094 0.000 1.087 57 S CA 0.249 58.550 58.200 0.168 0.000 1.012 57 S CB 1.558 64.973 63.200 0.358 0.000 1.044 57 S HN 0.491 nan 8.310 nan 0.000 0.485 58 D N 2.841 123.279 120.400 0.063 0.000 2.535 58 D HA 0.210 4.846 4.640 -0.007 0.000 0.229 58 D C -0.135 176.160 176.300 -0.009 0.000 1.238 58 D CA -0.113 53.898 54.000 0.018 0.000 0.824 58 D CB -0.335 40.470 40.800 0.007 0.000 1.045 58 D HN 0.473 nan 8.370 nan 0.000 0.500 59 I N 1.119 121.680 120.570 -0.016 0.000 2.307 59 I HA 0.311 4.476 4.170 -0.007 0.000 0.287 59 I C -0.757 175.362 176.117 0.003 0.000 1.054 59 I CA -0.856 60.377 61.300 -0.110 0.000 1.218 59 I CB 1.514 39.297 38.000 -0.362 0.000 1.398 59 I HN -0.233 nan 8.210 nan 0.000 0.475 60 V N 7.828 127.758 119.914 0.028 0.000 2.447 60 V HA 0.471 4.587 4.120 -0.007 0.000 0.292 60 V C -0.172 176.001 176.094 0.132 0.000 1.021 60 V CA -0.389 61.991 62.300 0.133 0.000 0.850 60 V CB 1.814 33.706 31.823 0.115 0.000 1.005 60 V HN 0.493 nan 8.190 nan 0.000 0.426 61 L N 3.862 125.093 121.223 0.014 0.000 2.354 61 L HA 0.659 4.994 4.340 -0.007 0.000 0.269 61 L C -0.123 176.385 176.870 -0.602 0.000 1.005 61 L CA -0.838 53.893 54.840 -0.183 0.000 0.819 61 L CB 2.153 44.070 42.059 -0.236 0.000 1.311 61 L HN 0.713 nan 8.230 nan 0.000 0.423 62 Q N 1.567 120.879 119.800 -0.815 0.000 2.327 62 Q HA 0.472 4.808 4.340 -0.007 0.000 0.254 62 Q C -0.984 174.673 176.000 -0.573 0.000 0.952 62 Q CA -0.208 54.912 55.803 -1.138 0.000 0.884 62 Q CB 1.705 30.007 28.738 -0.727 0.000 1.224 62 Q HN 0.646 nan 8.270 nan 0.000 0.422 63 C N 4.224 123.240 119.300 -0.474 0.000 2.924 63 C HA 0.374 4.830 4.460 -0.007 0.000 0.400 63 C C -2.012 172.853 174.990 -0.208 0.000 1.032 63 C CA -0.689 58.146 59.018 -0.304 0.000 1.236 63 C CB 1.165 28.711 27.740 -0.324 0.000 1.660 63 C HN 1.008 nan 8.230 nan 0.000 0.510 64 D N 3.560 123.870 120.400 -0.150 0.000 2.414 64 D HA 0.279 4.914 4.640 -0.007 0.000 0.232 64 D C 1.097 177.361 176.300 -0.061 0.000 1.070 64 D CA -0.205 53.735 54.000 -0.099 0.000 0.839 64 D CB 1.983 42.731 40.800 -0.086 0.000 1.079 64 D HN 0.683 nan 8.370 nan 0.000 0.521 65 V N 2.385 122.280 119.914 -0.032 0.000 3.444 65 V HA 0.095 4.211 4.120 -0.007 0.000 0.271 65 V C 1.739 177.874 176.094 0.069 0.000 1.188 65 V CA 1.232 63.546 62.300 0.024 0.000 1.168 65 V CB -0.707 31.156 31.823 0.067 0.000 0.810 65 V HN 0.488 nan 8.190 nan 0.000 0.500 66 A N -0.213 122.631 122.820 0.039 0.000 2.119 66 A HA 0.093 4.409 4.320 -0.007 0.000 0.217 66 A C 1.082 178.701 177.584 0.059 0.000 1.153 66 A CA 0.691 52.764 52.037 0.059 0.000 0.692 66 A CB -0.179 18.833 19.000 0.020 0.000 0.799 66 A HN 0.605 nan 8.150 nan 0.000 0.458 67 E N 0.276 120.499 120.200 0.038 0.000 2.165 67 E HA 0.211 4.557 4.350 -0.007 0.000 0.266 67 E C -0.649 175.978 176.600 0.045 0.000 0.889 67 E CA -0.521 55.900 56.400 0.033 0.000 0.756 67 E CB 1.347 31.049 29.700 0.004 0.000 1.131 67 E HN 0.145 nan 8.360 nan 0.000 0.411 68 D N 2.396 122.836 120.400 0.068 0.000 2.149 68 D HA -0.166 4.470 4.640 -0.007 0.000 0.198 68 D C 1.632 177.961 176.300 0.048 0.000 0.990 68 D CA 1.587 55.635 54.000 0.080 0.000 0.839 68 D CB 0.146 40.999 40.800 0.088 0.000 0.948 68 D HN 0.554 nan 8.370 nan 0.000 0.460 69 A N 0.277 123.114 122.820 0.029 0.000 1.902 69 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 69 A C 2.328 179.907 177.584 -0.008 0.000 1.181 69 A CA 2.093 54.138 52.037 0.013 0.000 0.623 69 A CB -0.746 18.257 19.000 0.005 0.000 0.818 69 A HN 0.235 nan 8.150 nan 0.000 0.443 70 S N -0.557 115.128 115.700 -0.025 0.000 2.382 70 S HA -0.104 4.362 4.470 -0.007 0.000 0.228 70 S C 1.886 176.430 174.600 -0.095 0.000 1.027 70 S CA 1.384 59.544 58.200 -0.067 0.000 0.991 70 S CB -0.510 62.643 63.200 -0.078 0.000 0.823 70 S HN 0.487 nan 8.310 nan 0.000 0.469 71 I N 1.345 121.880 120.570 -0.058 0.000 2.202 71 I HA -0.139 4.027 4.170 -0.007 0.000 0.242 71 I C 2.170 178.290 176.117 0.005 0.000 1.091 71 I CA 1.313 62.570 61.300 -0.072 0.000 1.368 71 I CB -0.403 37.612 38.000 0.025 0.000 1.058 71 I HN 0.234 nan 8.210 nan 0.000 0.410 72 D N 0.441 120.880 120.400 0.064 0.000 2.117 72 D HA -0.149 4.487 4.640 -0.007 0.000 0.197 72 D C 2.227 178.565 176.300 0.064 0.000 0.987 72 D CA 1.582 55.646 54.000 0.106 0.000 0.829 72 D CB -0.323 40.522 40.800 0.074 0.000 0.961 72 D HN 0.260 nan 8.370 nan 0.000 0.460 73 T N 1.140 115.692 114.554 -0.003 0.000 2.777 73 T HA -0.130 4.216 4.350 -0.007 0.000 0.266 73 T C 1.833 176.489 174.700 -0.073 0.000 1.040 73 T CA 0.770 62.852 62.100 -0.030 0.000 1.141 73 T CB -0.127 68.712 68.868 -0.049 0.000 0.868 73 T HN 0.103 nan 8.240 nan 0.000 0.444 74 M N 0.427 119.930 119.600 -0.162 0.000 2.080 74 M HA -0.086 4.390 4.480 -0.007 0.000 0.260 74 M C 1.702 177.848 176.300 -0.258 0.000 1.068 74 M CA 1.837 56.968 55.300 -0.281 0.000 1.109 74 M CB -0.763 31.566 32.600 -0.452 0.000 1.342 74 M HN 0.221 nan 8.290 nan 0.000 0.405 75 F N 0.543 120.443 119.950 -0.084 0.000 2.234 75 F HA -0.016 4.509 4.527 -0.003 0.000 0.299 75 F C 2.674 178.453 175.800 -0.035 0.000 1.087 75 F CA 1.256 59.220 58.000 -0.060 0.000 1.340 75 F CB -1.303 37.691 39.000 -0.009 0.000 1.031 75 F HN 0.260 nan 8.300 nan 0.000 0.500 76 A N -0.287 122.618 122.820 0.141 0.000 1.933 76 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 76 A C 2.235 179.841 177.584 0.038 0.000 1.175 76 A CA 1.561 53.648 52.037 0.084 0.000 0.628 76 A CB -0.457 18.575 19.000 0.052 0.000 0.814 76 A HN 0.221 nan 8.150 nan 0.000 0.444 77 E N -0.478 119.716 120.200 -0.010 0.000 2.072 77 E HA -0.143 4.202 4.350 -0.007 0.000 0.191 77 E C 1.989 178.549 176.600 -0.066 0.000 0.985 77 E CA 1.061 57.433 56.400 -0.047 0.000 0.801 77 E CB -0.591 29.057 29.700 -0.087 0.000 0.750 77 E HN 0.511 nan 8.360 nan 0.000 0.452 78 L N 0.865 122.036 121.223 -0.087 0.000 2.083 78 L HA -0.045 4.291 4.340 -0.007 0.000 0.209 78 L C 2.122 178.980 176.870 -0.021 0.000 1.083 78 L CA 2.126 56.881 54.840 -0.140 0.000 0.752 78 L CB -0.849 41.109 42.059 -0.168 0.000 0.899 78 L HN 0.152 nan 8.230 nan 0.000 0.433 79 G N -0.995 107.849 108.800 0.072 0.000 2.470 79 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.220 79 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.220 79 G C 1.619 176.576 174.900 0.094 0.000 1.121 79 G CA 0.714 45.888 45.100 0.123 0.000 0.766 79 G HN 0.441 nan 8.290 nan 0.000 0.553 80 K N -0.488 119.939 120.400 0.045 0.000 2.288 80 K HA 0.107 4.423 4.320 -0.007 0.000 0.201 80 K C 2.157 178.786 176.600 0.049 0.000 1.048 80 K CA 0.865 57.174 56.287 0.037 0.000 0.956 80 K CB 0.139 32.644 32.500 0.008 0.000 0.746 80 K HN 0.278 nan 8.250 nan 0.000 0.461 81 V N -1.040 118.897 119.914 0.038 0.000 3.307 81 V HA 0.106 4.221 4.120 -0.007 0.000 0.244 81 V C -0.841 175.434 176.094 0.302 0.000 1.196 81 V CA 0.018 62.362 62.300 0.074 0.000 1.132 81 V CB 0.426 32.196 31.823 -0.087 0.000 0.875 81 V HN 0.246 nan 8.190 nan 0.000 0.468 82 W N 2.285 123.599 121.300 0.023 0.000 2.416 82 W HA 0.517 5.172 4.660 -0.008 0.000 0.294 82 W C -1.903 174.674 176.519 0.098 0.000 0.966 82 W CA -2.804 54.574 57.345 0.054 0.000 1.686 82 W CB 0.381 29.848 29.460 0.011 0.000 1.612 82 W HN 0.197 nan 8.180 nan 0.000 0.420 83 P HA -0.144 nan 4.420 nan 0.000 0.219 83 P C 0.074 177.514 177.300 0.233 0.000 1.146 83 P CA 1.565 64.789 63.100 0.206 0.000 0.808 83 P CB 0.914 32.695 31.700 0.136 0.000 0.779 84 K N -0.761 119.789 120.400 0.250 0.000 2.502 84 K HA 0.536 4.851 4.320 -0.007 0.000 0.257 84 K C -0.525 176.250 176.600 0.292 0.000 0.938 84 K CA -0.740 55.681 56.287 0.223 0.000 0.819 84 K CB 2.438 34.980 32.500 0.071 0.000 1.333 84 K HN -0.027 nan 8.250 nan 0.000 0.434 85 F N -1.525 118.419 119.950 -0.011 0.000 2.923 85 F HA 0.472 4.998 4.527 -0.002 0.000 0.323 85 F C -0.643 175.114 175.800 -0.073 0.000 1.189 85 F CA -0.930 57.010 58.000 -0.101 0.000 0.930 85 F CB 1.214 40.229 39.000 0.026 0.000 1.414 85 F HN 0.322 nan 8.300 nan 0.000 0.496 86 D N 0.412 120.743 120.400 -0.114 0.000 2.501 86 D HA 0.450 5.086 4.640 -0.007 0.000 0.226 86 D C 0.412 176.618 176.300 -0.158 0.000 1.198 86 D CA 0.640 54.528 54.000 -0.187 0.000 0.830 86 D CB 0.890 41.622 40.800 -0.114 0.000 1.014 86 D HN 1.072 nan 8.370 nan 0.000 0.496 87 G N 1.408 110.098 108.800 -0.184 0.000 2.371 87 G HA2 0.160 4.116 3.960 -0.007 0.000 0.663 87 G HA3 0.160 4.116 3.960 -0.007 0.000 0.663 87 G C -1.247 173.901 174.900 0.413 0.000 1.311 87 G CA -0.962 44.117 45.100 -0.034 0.000 0.985 87 G HN 0.162 nan 8.290 nan 0.000 0.566 88 F N -2.098 118.024 119.950 0.287 0.000 2.645 88 F HA 0.828 5.350 4.527 -0.008 0.000 0.310 88 F C -0.650 175.312 175.800 0.271 0.000 1.102 88 F CA -1.577 56.627 58.000 0.339 0.000 0.952 88 F CB 1.730 41.002 39.000 0.453 0.000 1.326 88 F HN 0.518 nan 8.300 nan 0.000 0.456 89 V N 2.080 122.288 119.914 0.491 0.000 2.370 89 V HA 0.244 4.359 4.120 -0.007 0.000 0.283 89 V C -0.613 175.764 176.094 0.472 0.000 1.023 89 V CA -0.461 62.049 62.300 0.350 0.000 0.857 89 V CB 0.951 32.895 31.823 0.201 0.000 0.985 89 V HN 0.905 nan 8.190 nan 0.000 0.443 90 H N 4.149 123.428 119.070 0.348 0.000 2.690 90 H HA 0.384 4.937 4.556 -0.004 0.000 0.289 90 H C -0.457 174.918 175.328 0.079 0.000 1.089 90 H CA -0.012 56.199 56.048 0.272 0.000 1.299 90 H CB 1.396 31.346 29.762 0.314 0.000 1.405 90 H HN 0.602 nan 8.280 nan 0.000 0.463 91 S N 7.236 122.855 115.700 -0.135 0.000 2.128 91 S HA 0.389 4.855 4.470 -0.007 0.000 0.157 91 S C -0.789 173.708 174.600 -0.172 0.000 1.650 91 S CA -0.550 57.587 58.200 -0.105 0.000 1.269 91 S CB -0.693 62.513 63.200 0.009 0.000 1.227 91 S HN 0.615 nan 8.310 nan 0.000 0.405 92 I N 1.734 122.091 120.570 -0.354 0.000 2.569 92 I HA 0.693 4.859 4.170 -0.007 0.000 0.290 92 I C 0.175 176.220 176.117 -0.120 0.000 1.088 92 I CA -0.681 60.469 61.300 -0.250 0.000 1.047 92 I CB 2.388 40.169 38.000 -0.364 0.000 1.237 92 I HN 0.520 nan 8.210 nan 0.000 0.421 93 G N 4.748 113.549 108.800 0.000 0.000 2.718 93 G HA2 0.761 4.717 3.960 -0.007 0.000 0.295 93 G HA3 0.761 4.717 3.960 -0.007 0.000 0.295 93 G C -2.130 172.868 174.900 0.163 0.000 1.421 93 G CA -0.438 44.699 45.100 0.061 0.000 0.902 93 G HN 0.370 nan 8.290 nan 0.000 0.501 94 F N 0.411 120.339 119.950 -0.037 0.000 2.690 94 F HA 0.730 5.252 4.527 -0.008 0.000 0.311 94 F C -1.110 174.664 175.800 -0.043 0.000 1.111 94 F CA -0.202 57.777 58.000 -0.036 0.000 1.003 94 F CB 1.711 40.702 39.000 -0.015 0.000 1.283 94 F HN 1.204 nan 8.300 nan 0.000 0.442 95 A N 4.817 126.939 122.820 -1.164 0.000 2.566 95 A HA 0.791 5.107 4.320 -0.007 0.000 0.297 95 A C -3.171 173.739 177.584 -1.124 0.000 1.059 95 A CA -1.621 49.904 52.037 -0.853 0.000 0.691 95 A CB 1.569 20.312 19.000 -0.429 0.000 1.282 95 A HN 0.383 nan 8.150 nan 0.000 0.401 96 P HA 0.184 nan 4.420 nan 0.000 0.266 96 P C 1.316 178.476 177.300 -0.233 0.000 1.195 96 P CA 0.733 63.644 63.100 -0.316 0.000 0.768 96 P CB 0.794 32.449 31.700 -0.075 0.000 0.838 97 G N 2.959 111.678 108.800 -0.135 0.000 2.475 97 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.220 97 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.220 97 G C 0.985 175.854 174.900 -0.052 0.000 1.125 97 G CA 0.754 45.805 45.100 -0.083 0.000 0.755 97 G HN 0.629 nan 8.290 nan 0.000 0.565 98 D N 0.038 120.417 120.400 -0.034 0.000 2.309 98 D HA -0.111 4.525 4.640 -0.007 0.000 0.212 98 D C 1.882 178.172 176.300 -0.016 0.000 0.968 98 D CA 0.637 54.627 54.000 -0.015 0.000 0.882 98 D CB -0.247 40.550 40.800 -0.005 0.000 0.918 98 D HN 0.253 nan 8.370 nan 0.000 0.503 99 Q N 0.228 120.006 119.800 -0.038 0.000 2.230 99 Q HA 0.094 4.430 4.340 -0.007 0.000 0.202 99 Q C 1.865 177.864 176.000 -0.002 0.000 0.963 99 Q CA 0.404 56.195 55.803 -0.020 0.000 0.866 99 Q CB 0.107 28.815 28.738 -0.050 0.000 0.931 99 Q HN 0.470 nan 8.270 nan 0.000 0.452 100 L N 0.874 122.081 121.223 -0.026 0.000 2.851 100 L HA 0.283 4.618 4.340 -0.007 0.000 0.237 100 L C 0.031 176.921 176.870 0.034 0.000 1.257 100 L CA -0.156 54.682 54.840 -0.003 0.000 1.061 100 L CB 0.174 42.208 42.059 -0.041 0.000 1.372 100 L HN -0.125 nan 8.230 nan 0.000 0.493 101 D N 0.621 121.045 120.400 0.039 0.000 2.763 101 D HA 0.478 5.114 4.640 -0.007 0.000 0.235 101 D C 0.167 176.496 176.300 0.050 0.000 1.334 101 D CA 0.587 54.613 54.000 0.045 0.000 0.950 101 D CB 2.372 43.189 40.800 0.029 0.000 1.433 101 D HN 0.233 nan 8.370 nan 0.000 0.580 102 G N 3.452 112.288 108.800 0.060 0.000 2.698 102 G HA2 -0.178 3.777 3.960 -0.007 0.000 0.225 102 G HA3 -0.178 3.777 3.960 -0.007 0.000 0.225 102 G C -0.231 174.718 174.900 0.081 0.000 1.345 102 G CA -0.320 44.815 45.100 0.059 0.000 0.871 102 G HN 0.608 nan 8.290 nan 0.000 0.540 103 D N -0.162 120.280 120.400 0.069 0.000 2.581 103 D HA -0.009 4.627 4.640 -0.007 0.000 0.238 103 D C 1.350 177.713 176.300 0.104 0.000 1.145 103 D CA 0.747 54.798 54.000 0.085 0.000 0.866 103 D CB 0.285 41.115 40.800 0.050 0.000 1.151 103 D HN 0.576 nan 8.370 nan 0.000 0.500 104 Y N 4.107 124.434 120.300 0.044 0.000 2.128 104 Y HA -0.277 4.269 4.550 -0.007 0.000 0.284 104 Y C 1.919 177.848 175.900 0.048 0.000 1.154 104 Y CA 1.630 59.760 58.100 0.051 0.000 1.149 104 Y CB -0.050 38.449 38.460 0.065 0.000 0.976 104 Y HN 0.322 nan 8.280 nan 0.000 0.505 105 V N 1.235 121.005 119.914 -0.240 0.000 2.407 105 V HA -0.315 3.801 4.120 -0.007 0.000 0.248 105 V C 1.911 177.872 176.094 -0.223 0.000 1.055 105 V CA 2.125 64.231 62.300 -0.323 0.000 1.049 105 V CB -0.716 31.055 31.823 -0.088 0.000 0.662 105 V HN 0.492 nan 8.190 nan 0.000 0.455 106 N N 0.361 118.990 118.700 -0.117 0.000 2.216 106 N HA -0.013 4.722 4.740 -0.007 0.000 0.183 106 N C 1.826 177.287 175.510 -0.081 0.000 1.017 106 N CA 1.486 54.491 53.050 -0.076 0.000 0.861 106 N CB -0.341 38.128 38.487 -0.031 0.000 0.986 106 N HN 0.482 nan 8.380 nan 0.000 0.428 107 A N 0.610 123.380 122.820 -0.083 0.000 1.930 107 A HA 0.043 4.359 4.320 -0.007 0.000 0.215 107 A C 1.171 178.712 177.584 -0.072 0.000 1.176 107 A CA 0.208 52.214 52.037 -0.052 0.000 0.632 107 A CB -0.425 18.576 19.000 0.001 0.000 0.819 107 A HN 0.100 nan 8.150 nan 0.000 0.445 108 V N 1.734 121.547 119.914 -0.168 0.000 2.740 108 V HA 0.429 4.545 4.120 -0.007 0.000 0.303 108 V C 0.490 176.545 176.094 -0.065 0.000 1.054 108 V CA 0.847 63.080 62.300 -0.112 0.000 1.106 108 V CB 1.074 32.744 31.823 -0.255 0.000 0.957 108 V HN 0.706 nan 8.190 nan 0.000 0.486 109 T N 3.134 117.695 114.554 0.011 0.000 2.901 109 T HA 0.420 4.765 4.350 -0.007 0.000 0.293 109 T C 0.774 175.502 174.700 0.046 0.000 1.084 109 T CA -0.524 61.580 62.100 0.006 0.000 1.008 109 T CB 1.544 70.419 68.868 0.012 0.000 1.170 109 T HN 0.615 nan 8.240 nan 0.000 0.509 110 R N 0.076 120.577 120.500 0.002 0.000 2.081 110 R HA -0.120 4.216 4.340 -0.007 0.000 0.235 110 R C 1.996 178.352 176.300 0.094 0.000 1.131 110 R CA 1.802 57.900 56.100 -0.004 0.000 0.960 110 R CB -0.272 30.001 30.300 -0.045 0.000 0.856 110 R HN 0.770 nan 8.270 nan 0.000 0.436 111 E N -0.575 119.673 120.200 0.079 0.000 2.072 111 E HA -0.056 4.290 4.350 -0.007 0.000 0.191 111 E C 1.723 178.402 176.600 0.131 0.000 0.985 111 E CA 1.568 58.026 56.400 0.097 0.000 0.801 111 E CB -0.467 29.273 29.700 0.066 0.000 0.750 111 E HN 0.466 nan 8.360 nan 0.000 0.452 112 G N -0.285 108.587 108.800 0.121 0.000 2.418 112 G HA2 -0.276 3.679 3.960 -0.007 0.000 0.217 112 G HA3 -0.276 3.679 3.960 -0.007 0.000 0.217 112 G C 1.602 176.604 174.900 0.171 0.000 1.158 112 G CA 0.676 45.839 45.100 0.105 0.000 0.771 112 G HN 0.393 nan 8.290 nan 0.000 0.545 113 F N 1.428 121.424 119.950 0.076 0.000 2.102 113 F HA -0.011 4.511 4.527 -0.008 0.000 0.298 113 F C 2.623 178.532 175.800 0.182 0.000 1.105 113 F CA 2.093 60.182 58.000 0.148 0.000 1.239 113 F CB -0.013 39.033 39.000 0.078 0.000 0.991 113 F HN 0.139 nan 8.300 nan 0.000 0.474 114 K N 0.688 121.345 120.400 0.428 0.000 2.057 114 K HA -0.179 4.137 4.320 -0.007 0.000 0.207 114 K C 2.037 178.745 176.600 0.181 0.000 1.049 114 K CA 2.150 58.606 56.287 0.282 0.000 0.931 114 K CB -0.362 32.261 32.500 0.206 0.000 0.714 114 K HN 0.430 nan 8.250 nan 0.000 0.440 115 I N 0.833 121.502 120.570 0.164 0.000 2.252 115 I HA -0.218 3.948 4.170 -0.007 0.000 0.245 115 I C 2.477 178.679 176.117 0.142 0.000 1.102 115 I CA 1.024 62.423 61.300 0.165 0.000 1.385 115 I CB -0.332 37.780 38.000 0.187 0.000 1.064 115 I HN 0.281 nan 8.210 nan 0.000 0.414 116 A N 0.389 123.248 122.820 0.065 0.000 1.877 116 A HA -0.267 4.049 4.320 -0.007 0.000 0.216 116 A C 2.072 179.617 177.584 -0.066 0.000 1.186 116 A CA 1.932 53.941 52.037 -0.048 0.000 0.620 116 A CB -0.994 17.918 19.000 -0.148 0.000 0.822 116 A HN 0.419 nan 8.150 nan 0.000 0.443 117 H N -0.955 118.032 119.070 -0.138 0.000 2.389 117 H HA -0.049 4.502 4.556 -0.008 0.000 0.299 117 H C 1.938 177.304 175.328 0.064 0.000 1.081 117 H CA 1.536 57.529 56.048 -0.092 0.000 1.345 117 H CB -0.197 29.442 29.762 -0.206 0.000 1.393 117 H HN 0.629 nan 8.280 nan 0.000 0.520 118 D N 0.100 120.629 120.400 0.214 0.000 2.084 118 D HA -0.131 4.504 4.640 -0.007 0.000 0.194 118 D C 1.878 178.335 176.300 0.261 0.000 0.990 118 D CA 1.182 55.324 54.000 0.237 0.000 0.826 118 D CB -0.027 40.876 40.800 0.172 0.000 0.971 118 D HN 0.136 nan 8.370 nan 0.000 0.453 119 I N 0.222 120.920 120.570 0.214 0.000 2.353 119 I HA -0.089 4.077 4.170 -0.007 0.000 0.248 119 I C 2.244 178.488 176.117 0.211 0.000 1.119 119 I CA 0.884 62.312 61.300 0.212 0.000 1.417 119 I CB -1.156 36.983 38.000 0.232 0.000 1.078 119 I HN 0.008 nan 8.210 nan 0.000 0.421 120 S N -0.355 115.438 115.700 0.155 0.000 2.478 120 S HA -0.016 4.449 4.470 -0.007 0.000 0.222 120 S C 2.003 176.705 174.600 0.170 0.000 1.008 120 S CA 1.039 59.320 58.200 0.135 0.000 0.928 120 S CB 0.308 63.517 63.200 0.016 0.000 0.781 120 S HN 0.473 nan 8.310 nan 0.000 0.518 121 S N -0.468 115.329 115.700 0.161 0.000 3.039 121 S HA 0.142 4.608 4.470 -0.007 0.000 0.251 121 S C 1.493 176.213 174.600 0.199 0.000 1.064 121 S CA -0.296 58.002 58.200 0.162 0.000 0.822 121 S CB -0.716 62.558 63.200 0.124 0.000 0.802 121 S HN 0.396 nan 8.310 nan 0.000 0.519 122 Y N 3.490 123.875 120.300 0.142 0.000 2.207 122 Y HA -0.125 4.420 4.550 -0.009 0.000 0.287 122 Y C 2.560 178.548 175.900 0.147 0.000 1.156 122 Y CA 2.202 60.380 58.100 0.129 0.000 1.182 122 Y CB -0.715 37.812 38.460 0.111 0.000 0.979 122 Y HN 0.493 nan 8.280 nan 0.000 0.521 123 S N -0.501 115.249 115.700 0.082 0.000 2.419 123 S HA -0.258 4.208 4.470 -0.007 0.000 0.235 123 S C 1.975 176.597 174.600 0.036 0.000 1.019 123 S CA 1.185 59.428 58.200 0.073 0.000 0.982 123 S CB -1.360 62.015 63.200 0.291 0.000 0.789 123 S HN 0.477 nan 8.310 nan 0.000 0.490 124 F N 2.139 121.919 119.950 -0.282 0.000 2.113 124 F HA 0.077 4.603 4.527 -0.002 0.000 0.297 124 F C 2.416 178.128 175.800 -0.147 0.000 1.103 124 F CA 1.049 58.791 58.000 -0.431 0.000 1.248 124 F CB -0.884 37.761 39.000 -0.592 0.000 0.999 124 F HN 0.187 nan 8.300 nan 0.000 0.475 125 V N 0.288 120.042 119.914 -0.267 0.000 2.871 125 V HA -0.024 4.092 4.120 -0.007 0.000 0.256 125 V C 2.359 178.255 176.094 -0.331 0.000 1.082 125 V CA 1.413 63.514 62.300 -0.333 0.000 1.105 125 V CB -0.759 30.925 31.823 -0.233 0.000 0.713 125 V HN 0.405 nan 8.190 nan 0.000 0.473 126 A N -0.188 122.323 122.820 -0.514 0.000 1.902 126 A HA -0.218 4.098 4.320 -0.007 0.000 0.217 126 A C 2.184 179.722 177.584 -0.077 0.000 1.181 126 A CA 2.306 54.134 52.037 -0.347 0.000 0.623 126 A CB -0.466 18.328 19.000 -0.344 0.000 0.818 126 A HN 0.547 nan 8.150 nan 0.000 0.443 127 M N -0.641 118.942 119.600 -0.029 0.000 2.132 127 M HA -0.112 4.364 4.480 -0.007 0.000 0.263 127 M C 2.531 178.868 176.300 0.062 0.000 1.065 127 M CA 1.343 56.678 55.300 0.058 0.000 1.122 127 M CB -0.411 32.076 32.600 -0.189 0.000 1.365 127 M HN 0.479 nan 8.290 nan 0.000 0.411 128 A N 0.528 123.409 122.820 0.101 0.000 1.902 128 A HA -0.162 4.153 4.320 -0.007 0.000 0.217 128 A C 2.135 179.691 177.584 -0.047 0.000 1.181 128 A CA 1.607 53.688 52.037 0.074 0.000 0.623 128 A CB -0.506 18.433 19.000 -0.100 0.000 0.818 128 A HN 0.392 nan 8.150 nan 0.000 0.443 129 K N -0.443 119.923 120.400 -0.057 0.000 2.032 129 K HA -0.123 4.193 4.320 -0.007 0.000 0.209 129 K C 2.285 178.855 176.600 -0.051 0.000 1.048 129 K CA 1.255 57.516 56.287 -0.043 0.000 0.927 129 K CB -0.325 32.168 32.500 -0.011 0.000 0.712 129 K HN 0.446 nan 8.250 nan 0.000 0.441 130 A N 0.831 123.627 122.820 -0.040 0.000 1.969 130 A HA -0.158 4.157 4.320 -0.007 0.000 0.218 130 A C 2.245 179.667 177.584 -0.272 0.000 1.169 130 A CA 1.645 53.655 52.037 -0.046 0.000 0.635 130 A CB -0.612 18.486 19.000 0.164 0.000 0.810 130 A HN 0.652 nan 8.150 nan 0.000 0.445 131 C N -2.691 116.309 119.300 -0.500 0.000 3.104 131 C HA 0.519 4.975 4.460 -0.007 0.000 0.284 131 C C 2.040 176.876 174.990 -0.255 0.000 1.326 131 C CA -0.130 58.539 59.018 -0.582 0.000 1.725 131 C CB -1.240 25.860 27.740 -1.066 0.000 2.156 131 C HN 0.601 nan 8.230 nan 0.000 0.638 132 R N 2.710 123.106 120.500 -0.174 0.000 2.119 132 R HA -0.181 4.155 4.340 -0.007 0.000 0.246 132 R C 2.296 178.527 176.300 -0.115 0.000 1.146 132 R CA 2.509 58.531 56.100 -0.129 0.000 0.962 132 R CB -0.202 30.043 30.300 -0.092 0.000 0.863 132 R HN 0.757 nan 8.270 nan 0.000 0.442 133 S N -0.794 114.854 115.700 -0.086 0.000 2.515 133 S HA -0.056 4.409 4.470 -0.007 0.000 0.231 133 S C 1.668 176.238 174.600 -0.049 0.000 0.987 133 S CA 0.739 58.904 58.200 -0.058 0.000 0.936 133 S CB 0.046 63.228 63.200 -0.031 0.000 0.766 133 S HN 0.338 nan 8.310 nan 0.000 0.528 134 M N 0.797 120.362 119.600 -0.058 0.000 2.502 134 M HA 0.358 4.833 4.480 -0.007 0.000 0.243 134 M C -0.260 175.954 176.300 -0.142 0.000 1.130 134 M CA 0.171 55.473 55.300 0.002 0.000 1.055 134 M CB 0.000 32.714 32.600 0.189 0.000 1.457 134 M HN 0.206 nan 8.290 nan 0.000 0.488 135 L N 1.488 122.554 121.223 -0.260 0.000 2.331 135 L HA 0.224 4.559 4.340 -0.007 0.000 0.278 135 L C 0.212 176.948 176.870 -0.223 0.000 1.106 135 L CA -0.553 54.063 54.840 -0.372 0.000 0.824 135 L CB 0.233 42.078 42.059 -0.356 0.000 1.142 135 L HN 0.140 nan 8.230 nan 0.000 0.443 136 N N 3.234 121.804 118.700 -0.217 0.000 2.467 136 N HA 0.278 5.014 4.740 -0.007 0.000 0.262 136 N C -2.347 173.083 175.510 -0.133 0.000 1.234 136 N CA -1.341 51.625 53.050 -0.140 0.000 0.952 136 N CB 0.625 39.037 38.487 -0.125 0.000 1.158 136 N HN 0.268 nan 8.380 nan 0.000 0.463 137 P HA 0.133 nan 4.420 nan 0.000 0.269 137 P C 0.645 177.887 177.300 -0.096 0.000 1.209 137 P CA 0.373 63.418 63.100 -0.092 0.000 0.776 137 P CB 0.467 32.126 31.700 -0.070 0.000 0.876 138 G N 0.685 109.427 108.800 -0.097 0.000 2.175 138 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.244 138 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.244 138 G C 0.467 175.298 174.900 -0.114 0.000 0.982 138 G CA -0.037 45.005 45.100 -0.096 0.000 0.641 138 G HN 0.581 nan 8.290 nan 0.000 0.527 139 S N 0.076 115.692 115.700 -0.140 0.000 2.600 139 S HA 0.700 5.165 4.470 -0.007 0.000 0.265 139 S C 0.490 174.994 174.600 -0.160 0.000 1.325 139 S CA 0.568 58.667 58.200 -0.168 0.000 1.002 139 S CB 1.476 64.537 63.200 -0.233 0.000 0.921 139 S HN 1.740 nan 8.310 nan 0.000 0.554 140 A N 2.007 124.729 122.820 -0.162 0.000 2.455 140 A HA 0.701 5.017 4.320 -0.007 0.000 0.300 140 A C -1.181 176.287 177.584 -0.193 0.000 1.040 140 A CA -0.697 51.247 52.037 -0.155 0.000 0.697 140 A CB 0.813 19.739 19.000 -0.122 0.000 1.265 140 A HN 0.694 nan 8.150 nan 0.000 0.407 141 L N 1.953 123.045 121.223 -0.220 0.000 2.334 141 L HA 0.784 5.120 4.340 -0.007 0.000 0.273 141 L C -0.876 175.976 176.870 -0.029 0.000 1.013 141 L CA -0.951 53.707 54.840 -0.303 0.000 0.816 141 L CB 1.741 43.503 42.059 -0.495 0.000 1.278 141 L HN 0.683 nan 8.230 nan 0.000 0.431 142 L N 1.505 122.754 121.223 0.043 0.000 2.455 142 L HA 0.697 5.032 4.340 -0.007 0.000 0.264 142 L C -0.535 176.321 176.870 -0.023 0.000 0.968 142 L CA 0.258 55.131 54.840 0.055 0.000 0.827 142 L CB 2.380 44.458 42.059 0.033 0.000 1.317 142 L HN 0.618 nan 8.230 nan 0.000 0.407 143 T N 3.862 118.279 114.554 -0.228 0.000 2.907 143 T HA 0.702 5.048 4.350 -0.007 0.000 0.290 143 T C -1.677 172.946 174.700 -0.129 0.000 1.066 143 T CA -0.612 61.282 62.100 -0.343 0.000 1.012 143 T CB 0.949 69.194 68.868 -1.040 0.000 1.184 143 T HN 0.433 nan 8.240 nan 0.000 0.522 144 L N 2.805 123.995 121.223 -0.055 0.000 2.333 144 L HA 0.616 4.951 4.340 -0.007 0.000 0.280 144 L C 0.332 177.213 176.870 0.019 0.000 1.004 144 L CA -0.340 54.497 54.840 -0.005 0.000 0.820 144 L CB 1.275 43.346 42.059 0.020 0.000 1.247 144 L HN 0.717 nan 8.230 nan 0.000 0.416 145 S N 2.752 118.471 115.700 0.032 0.000 2.801 145 S HA 0.778 5.244 4.470 -0.007 0.000 0.312 145 S C -1.607 173.091 174.600 0.164 0.000 1.112 145 S CA -0.236 58.010 58.200 0.076 0.000 0.943 145 S CB 1.794 65.006 63.200 0.020 0.000 1.269 145 S HN 0.440 nan 8.310 nan 0.000 0.558 146 Y N 0.172 120.473 120.300 0.003 0.000 2.609 146 Y HA 0.422 4.967 4.550 -0.008 0.000 0.336 146 Y C 0.114 175.991 175.900 -0.039 0.000 1.129 146 Y CA -0.941 57.133 58.100 -0.044 0.000 1.040 146 Y CB 0.944 39.330 38.460 -0.124 0.000 1.310 146 Y HN 0.520 nan 8.280 nan 0.000 0.460 147 L N 3.321 123.935 121.223 -1.016 0.000 2.263 147 L HA 0.039 4.375 4.340 -0.007 0.000 0.216 147 L C 1.907 178.487 176.870 -0.482 0.000 1.111 147 L CA 2.618 57.080 54.840 -0.631 0.000 0.773 147 L CB -0.912 40.802 42.059 -0.575 0.000 0.906 147 L HN 0.999 nan 8.230 nan 0.000 0.439 148 G N -1.317 107.105 108.800 -0.630 0.000 2.501 148 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.220 148 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.220 148 G C 1.553 176.487 174.900 0.057 0.000 1.114 148 G CA 0.652 45.669 45.100 -0.137 0.000 0.757 148 G HN 0.615 nan 8.290 nan 0.000 0.559 149 A N 0.534 123.375 122.820 0.035 0.000 2.014 149 A HA 0.108 4.423 4.320 -0.007 0.000 0.218 149 A C 2.118 179.723 177.584 0.034 0.000 1.163 149 A CA 1.591 53.666 52.037 0.062 0.000 0.652 149 A CB -0.098 18.937 19.000 0.058 0.000 0.808 149 A HN 0.461 nan 8.150 nan 0.000 0.449 150 E N -0.920 119.283 120.200 0.005 0.000 2.251 150 E HA 0.081 4.427 4.350 -0.007 0.000 0.194 150 E C 0.218 176.820 176.600 0.003 0.000 0.964 150 E CA 0.166 56.575 56.400 0.014 0.000 0.868 150 E CB 0.274 29.989 29.700 0.026 0.000 0.828 150 E HN 0.431 nan 8.360 nan 0.000 0.481 151 R N 0.295 120.786 120.500 -0.014 0.000 2.795 151 R HA 0.624 4.959 4.340 -0.007 0.000 0.275 151 R C -0.995 175.306 176.300 0.003 0.000 0.981 151 R CA -0.850 55.246 56.100 -0.006 0.000 0.917 151 R CB 1.614 31.910 30.300 -0.008 0.000 1.202 151 R HN -0.073 nan 8.270 nan 0.000 0.469 152 A N 2.852 125.678 122.820 0.010 0.000 2.404 152 A HA 0.423 4.738 4.320 -0.007 0.000 0.273 152 A C -0.021 177.587 177.584 0.039 0.000 1.144 152 A CA -0.127 51.920 52.037 0.016 0.000 0.806 152 A CB -0.099 18.905 19.000 0.007 0.000 1.080 152 A HN 0.588 nan 8.150 nan 0.000 0.509 153 I N 4.146 124.759 120.570 0.072 0.000 2.465 153 I HA 0.299 4.465 4.170 -0.007 0.000 0.291 153 I C -2.215 173.979 176.117 0.128 0.000 1.014 153 I CA -2.281 59.076 61.300 0.096 0.000 1.093 153 I CB 2.290 40.352 38.000 0.103 0.000 1.267 153 I HN 0.440 nan 8.210 nan 0.000 0.431 154 P HA 0.087 nan 4.420 nan 0.000 0.264 154 P C 0.020 177.405 177.300 0.143 0.000 1.183 154 P CA 0.401 63.563 63.100 0.104 0.000 0.763 154 P CB 0.283 32.023 31.700 0.066 0.000 0.807 155 N N 0.104 118.890 118.700 0.144 0.000 2.885 155 N HA -0.313 4.423 4.740 -0.007 0.000 0.215 155 N C 1.050 176.672 175.510 0.185 0.000 0.893 155 N CA 1.768 54.907 53.050 0.148 0.000 1.147 155 N CB -1.904 36.660 38.487 0.128 0.000 0.967 155 N HN 0.555 nan 8.380 nan 0.000 0.601 156 Y N 2.358 122.707 120.300 0.081 0.000 2.274 156 Y HA -0.237 4.308 4.550 -0.008 0.000 0.290 156 Y C 1.503 177.437 175.900 0.057 0.000 1.145 156 Y CA 2.076 60.222 58.100 0.076 0.000 1.203 156 Y CB 0.098 38.636 38.460 0.130 0.000 0.984 156 Y HN 0.156 nan 8.280 nan 0.000 0.533 157 N N -0.733 118.035 118.700 0.114 0.000 1.150 157 N HA -0.390 4.346 4.740 -0.007 0.000 0.130 157 N C 1.064 176.548 175.510 -0.045 0.000 0.650 157 N CA 1.788 54.883 53.050 0.075 0.000 0.910 157 N CB -1.434 37.208 38.487 0.259 0.000 1.255 157 N HN 0.267 nan 8.380 nan 0.000 0.537 158 V N 1.115 121.099 119.914 0.116 0.000 2.720 158 V HA -0.156 3.960 4.120 -0.007 0.000 0.256 158 V C 2.304 178.290 176.094 -0.179 0.000 1.082 158 V CA 1.733 64.085 62.300 0.086 0.000 1.101 158 V CB -0.381 31.561 31.823 0.198 0.000 0.693 158 V HN 0.352 nan 8.190 nan 0.000 0.479 159 M N -0.093 119.281 119.600 -0.378 0.000 2.279 159 M HA -0.062 4.414 4.480 -0.007 0.000 0.264 159 M C 2.202 178.298 176.300 -0.340 0.000 1.062 159 M CA 1.677 56.638 55.300 -0.567 0.000 1.099 159 M CB -1.741 30.178 32.600 -1.135 0.000 1.394 159 M HN 0.477 nan 8.290 nan 0.000 0.426 160 G N 0.016 108.729 108.800 -0.146 0.000 2.418 160 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.217 160 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.217 160 G C 1.472 176.391 174.900 0.032 0.000 1.158 160 G CA 0.531 45.741 45.100 0.184 0.000 0.771 160 G HN 0.346 nan 8.290 nan 0.000 0.545 161 L N 1.194 122.387 121.223 -0.051 0.000 2.093 161 L HA 0.128 4.463 4.340 -0.007 0.000 0.208 161 L C 3.250 180.008 176.870 -0.186 0.000 1.085 161 L CA 1.655 56.490 54.840 -0.007 0.000 0.755 161 L CB -0.631 41.516 42.059 0.148 0.000 0.904 161 L HN 0.264 nan 8.230 nan 0.000 0.435 162 A N -0.966 121.541 122.820 -0.522 0.000 1.930 162 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 162 A C 2.271 179.724 177.584 -0.219 0.000 1.175 162 A CA 1.300 52.906 52.037 -0.719 0.000 0.627 162 A CB -0.305 18.299 19.000 -0.661 0.000 0.815 162 A HN 0.203 nan 8.150 nan 0.000 0.443 163 K N -0.013 120.343 120.400 -0.072 0.000 2.148 163 K HA 0.045 4.360 4.320 -0.007 0.000 0.204 163 K C 2.163 178.791 176.600 0.047 0.000 1.050 163 K CA 1.171 57.484 56.287 0.044 0.000 0.942 163 K CB -0.681 31.919 32.500 0.167 0.000 0.724 163 K HN 0.456 nan 8.250 nan 0.000 0.446 164 A N 0.858 123.705 122.820 0.045 0.000 1.898 164 A HA -0.142 4.174 4.320 -0.007 0.000 0.216 164 A C 2.424 180.061 177.584 0.088 0.000 1.181 164 A CA 2.074 54.153 52.037 0.070 0.000 0.620 164 A CB -0.613 18.435 19.000 0.079 0.000 0.819 164 A HN 0.309 nan 8.150 nan 0.000 0.442 165 S N -0.687 115.064 115.700 0.085 0.000 2.368 165 S HA -0.148 4.318 4.470 -0.007 0.000 0.225 165 S C 1.945 176.615 174.600 0.118 0.000 1.030 165 S CA 1.538 59.814 58.200 0.125 0.000 0.999 165 S CB -0.457 62.850 63.200 0.178 0.000 0.844 165 S HN 0.482 nan 8.310 nan 0.000 0.459 166 L N 1.903 123.176 121.223 0.084 0.000 2.046 166 L HA -0.005 4.330 4.340 -0.007 0.000 0.208 166 L C 2.238 179.172 176.870 0.106 0.000 1.077 166 L CA 2.063 56.959 54.840 0.094 0.000 0.747 166 L CB -0.834 41.253 42.059 0.047 0.000 0.896 166 L HN 0.357 nan 8.230 nan 0.000 0.432 167 E N -0.498 119.753 120.200 0.084 0.000 2.110 167 E HA -0.194 4.152 4.350 -0.007 0.000 0.193 167 E C 2.146 178.820 176.600 0.124 0.000 0.988 167 E CA 1.020 57.469 56.400 0.082 0.000 0.804 167 E CB -0.280 29.454 29.700 0.057 0.000 0.745 167 E HN 0.664 nan 8.360 nan 0.000 0.458 168 A N 1.750 124.662 122.820 0.154 0.000 1.930 168 A HA -0.211 4.104 4.320 -0.007 0.000 0.217 168 A C 1.993 179.760 177.584 0.305 0.000 1.175 168 A CA 1.376 53.553 52.037 0.233 0.000 0.627 168 A CB -0.486 18.657 19.000 0.239 0.000 0.815 168 A HN 0.124 nan 8.150 nan 0.000 0.443 169 N N 0.440 119.281 118.700 0.235 0.000 2.104 169 N HA -0.142 4.594 4.740 -0.007 0.000 0.190 169 N C 1.632 177.289 175.510 0.244 0.000 1.024 169 N CA 1.727 54.919 53.050 0.237 0.000 0.853 169 N CB -0.498 38.128 38.487 0.233 0.000 1.008 169 N HN 0.185 nan 8.380 nan 0.000 0.424 170 V N 1.317 121.378 119.914 0.245 0.000 2.324 170 V HA -0.235 3.881 4.120 -0.007 0.000 0.250 170 V C 2.448 178.614 176.094 0.120 0.000 1.060 170 V CA 1.747 64.179 62.300 0.220 0.000 1.042 170 V CB -0.377 31.544 31.823 0.163 0.000 0.650 170 V HN 0.357 nan 8.190 nan 0.000 0.450 171 R N -1.579 118.981 120.500 0.100 0.000 2.075 171 R HA -0.128 4.207 4.340 -0.007 0.000 0.232 171 R C 2.320 178.581 176.300 -0.065 0.000 1.126 171 R CA 1.758 57.854 56.100 -0.006 0.000 0.963 171 R CB -0.438 29.825 30.300 -0.061 0.000 0.858 171 R HN 0.509 nan 8.270 nan 0.000 0.435 172 Y N 0.503 120.817 120.300 0.025 0.000 2.242 172 Y HA -0.115 4.427 4.550 -0.014 0.000 0.291 172 Y C 2.412 178.304 175.900 -0.013 0.000 1.137 172 Y CA 1.314 59.421 58.100 0.012 0.000 1.181 172 Y CB -0.110 38.365 38.460 0.025 0.000 0.989 172 Y HN -0.018 nan 8.280 nan 0.000 0.527 173 M N -0.973 118.694 119.600 0.112 0.000 2.132 173 M HA -0.202 4.274 4.480 -0.007 0.000 0.263 173 M C 2.522 178.800 176.300 -0.036 0.000 1.065 173 M CA 1.667 56.964 55.300 -0.005 0.000 1.122 173 M CB -0.406 32.135 32.600 -0.099 0.000 1.365 173 M HN 0.298 nan 8.290 nan 0.000 0.411 174 A N 0.313 123.117 122.820 -0.027 0.000 1.902 174 A HA -0.211 4.105 4.320 -0.007 0.000 0.217 174 A C 1.918 179.470 177.584 -0.053 0.000 1.181 174 A CA 2.041 54.050 52.037 -0.047 0.000 0.623 174 A CB -1.162 17.816 19.000 -0.036 0.000 0.818 174 A HN 0.632 nan 8.150 nan 0.000 0.443 175 N N -0.162 118.503 118.700 -0.058 0.000 2.188 175 N HA -0.097 4.639 4.740 -0.007 0.000 0.184 175 N C 1.891 177.378 175.510 -0.038 0.000 1.018 175 N CA 1.120 54.132 53.050 -0.064 0.000 0.858 175 N CB -0.132 38.289 38.487 -0.109 0.000 0.989 175 N HN 0.414 nan 8.380 nan 0.000 0.426 176 A N 0.786 123.595 122.820 -0.018 0.000 1.930 176 A HA 0.017 4.332 4.320 -0.007 0.000 0.215 176 A C 1.972 179.536 177.584 -0.034 0.000 1.176 176 A CA 0.859 52.890 52.037 -0.010 0.000 0.632 176 A CB -0.169 18.838 19.000 0.012 0.000 0.819 176 A HN 0.307 nan 8.150 nan 0.000 0.445 177 M N -0.649 118.919 119.600 -0.053 0.000 2.441 177 M HA 0.129 4.605 4.480 -0.007 0.000 0.244 177 M C 2.000 178.257 176.300 -0.072 0.000 1.122 177 M CA 0.541 55.799 55.300 -0.071 0.000 1.041 177 M CB 0.116 32.657 32.600 -0.099 0.000 1.438 177 M HN 0.431 nan 8.290 nan 0.000 0.484 178 G N 2.238 111.000 108.800 -0.064 0.000 2.440 178 G HA2 -0.152 3.804 3.960 -0.007 0.000 0.218 178 G HA3 -0.152 3.804 3.960 -0.007 0.000 0.218 178 G C -0.954 173.912 174.900 -0.057 0.000 1.154 178 G CA 0.648 45.710 45.100 -0.063 0.000 0.767 178 G HN 0.336 nan 8.290 nan 0.000 0.552 179 P HA -0.063 nan 4.420 nan 0.000 0.219 179 P C 1.502 178.774 177.300 -0.047 0.000 1.146 179 P CA 1.353 64.427 63.100 -0.043 0.000 0.808 179 P CB 0.001 31.680 31.700 -0.035 0.000 0.779 180 E N -0.907 119.261 120.200 -0.054 0.000 2.465 180 E HA 0.148 4.494 4.350 -0.007 0.000 0.191 180 E C 0.781 177.339 176.600 -0.070 0.000 1.053 180 E CA 0.516 56.880 56.400 -0.059 0.000 0.869 180 E CB -0.753 28.910 29.700 -0.062 0.000 0.977 180 E HN 0.143 nan 8.360 nan 0.000 0.483 181 G N 0.510 109.267 108.800 -0.071 0.000 2.142 181 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.225 181 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.225 181 G C -0.099 174.742 174.900 -0.098 0.000 1.015 181 G CA 0.109 45.162 45.100 -0.079 0.000 0.716 181 G HN 0.204 nan 8.290 nan 0.000 0.508 182 V N 0.525 120.377 119.914 -0.104 0.000 2.495 182 V HA 0.670 4.785 4.120 -0.007 0.000 0.298 182 V C 0.612 176.636 176.094 -0.117 0.000 1.031 182 V CA -0.884 61.339 62.300 -0.128 0.000 0.871 182 V CB 1.663 33.398 31.823 -0.148 0.000 0.988 182 V HN 0.391 nan 8.190 nan 0.000 0.432 183 R N 2.604 123.030 120.500 -0.122 0.000 2.668 183 R HA 0.858 5.193 4.340 -0.007 0.000 0.279 183 R C -1.477 174.761 176.300 -0.104 0.000 0.976 183 R CA -0.710 55.327 56.100 -0.104 0.000 0.978 183 R CB 2.248 32.485 30.300 -0.105 0.000 1.133 183 R HN 0.511 nan 8.270 nan 0.000 0.484 184 V N 2.188 122.061 119.914 -0.068 0.000 2.623 184 V HA 0.405 4.521 4.120 -0.007 0.000 0.304 184 V C -0.815 175.293 176.094 0.023 0.000 1.054 184 V CA -0.876 61.412 62.300 -0.021 0.000 0.882 184 V CB 1.895 33.702 31.823 -0.027 0.000 1.002 184 V HN 0.877 nan 8.190 nan 0.000 0.424 185 N N 1.420 120.149 118.700 0.048 0.000 2.774 185 N HA 0.926 5.661 4.740 -0.007 0.000 0.264 185 N C -0.978 174.546 175.510 0.024 0.000 1.415 185 N CA -0.549 52.517 53.050 0.028 0.000 0.815 185 N CB 2.239 40.723 38.487 -0.005 0.000 1.514 185 N HN 0.929 nan 8.380 nan 0.000 0.523 186 A N 0.217 123.034 122.820 -0.005 0.000 2.515 186 A HA 0.770 5.085 4.320 -0.007 0.000 0.296 186 A C -1.477 176.086 177.584 -0.035 0.000 1.094 186 A CA -0.444 51.570 52.037 -0.039 0.000 0.718 186 A CB 0.892 19.860 19.000 -0.054 0.000 1.307 186 A HN 0.573 nan 8.150 nan 0.000 0.408 187 I N 1.162 121.714 120.570 -0.030 0.000 2.406 187 I HA 0.337 4.502 4.170 -0.007 0.000 0.290 187 I C 0.320 176.414 176.117 -0.038 0.000 0.999 187 I CA -0.338 60.950 61.300 -0.021 0.000 1.124 187 I CB 2.099 40.112 38.000 0.022 0.000 1.289 187 I HN 0.542 nan 8.210 nan 0.000 0.441 188 S N 6.066 121.706 115.700 -0.101 0.000 2.415 188 S HA 0.629 5.095 4.470 -0.007 0.000 0.313 188 S C -0.043 174.575 174.600 0.030 0.000 1.067 188 S CA -0.575 57.576 58.200 -0.081 0.000 1.099 188 S CB 0.184 63.204 63.200 -0.300 0.000 0.991 188 S HN 0.634 nan 8.310 nan 0.000 0.491 189 A N 4.110 126.992 122.820 0.104 0.000 2.316 189 A HA 0.753 5.069 4.320 -0.007 0.000 0.284 189 A C 0.889 178.595 177.584 0.203 0.000 1.115 189 A CA -0.253 51.861 52.037 0.128 0.000 0.812 189 A CB 0.271 19.330 19.000 0.098 0.000 1.064 189 A HN 0.907 nan 8.150 nan 0.000 0.489 190 G N 0.524 109.416 108.800 0.153 0.000 2.621 190 G HA2 0.509 4.464 3.960 -0.007 0.000 0.271 190 G HA3 0.509 4.464 3.960 -0.007 0.000 0.271 190 G C -2.497 172.473 174.900 0.118 0.000 1.236 190 G CA -1.167 44.021 45.100 0.146 0.000 0.958 190 G HN 0.593 nan 8.290 nan 0.000 0.512 191 P HA 0.256 nan 4.420 nan 0.000 0.267 191 P C -0.640 176.743 177.300 0.139 0.000 1.205 191 P CA 0.430 63.569 63.100 0.065 0.000 0.765 191 P CB 0.760 32.388 31.700 -0.120 0.000 0.828 192 I N 2.134 122.857 120.570 0.256 0.000 2.619 192 I HA 0.340 4.506 4.170 -0.007 0.000 0.292 192 I C 0.607 176.846 176.117 0.203 0.000 1.100 192 I CA -1.091 60.321 61.300 0.186 0.000 1.043 192 I CB 2.802 40.851 38.000 0.083 0.000 1.239 192 I HN 0.151 nan 8.210 nan 0.000 0.420 193 R N 4.155 124.771 120.500 0.193 0.000 2.345 193 R HA 0.277 4.612 4.340 -0.007 0.000 0.331 193 R C -0.368 175.908 176.300 -0.040 0.000 1.067 193 R CA 0.315 56.474 56.100 0.098 0.000 0.962 193 R CB 0.258 30.644 30.300 0.143 0.000 0.987 193 R HN 0.820 nan 8.270 nan 0.000 0.451 194 T N -0.069 114.388 114.554 -0.162 0.000 2.831 194 T HA 0.232 4.577 4.350 -0.007 0.000 0.287 194 T C 1.193 175.803 174.700 -0.150 0.000 1.070 194 T CA -1.150 60.876 62.100 -0.123 0.000 1.010 194 T CB 0.930 69.732 68.868 -0.110 0.000 1.264 194 T HN 0.197 nan 8.240 nan 0.000 0.532 195 L N 0.683 121.848 121.223 -0.096 0.000 1.989 195 L HA -0.039 4.297 4.340 -0.007 0.000 0.211 195 L C 3.135 179.941 176.870 -0.106 0.000 1.071 195 L CA 2.673 57.465 54.840 -0.080 0.000 0.749 195 L CB -1.784 40.251 42.059 -0.040 0.000 0.890 195 L HN 1.005 nan 8.230 nan 0.000 0.431 196 A N -0.412 122.347 122.820 -0.102 0.000 1.978 196 A HA -0.160 4.156 4.320 -0.007 0.000 0.220 196 A C 2.474 179.935 177.584 -0.206 0.000 1.170 196 A CA 1.693 53.668 52.037 -0.103 0.000 0.636 196 A CB -0.566 18.395 19.000 -0.065 0.000 0.810 196 A HN 0.466 nan 8.150 nan 0.000 0.448 197 A N 0.531 123.130 122.820 -0.368 0.000 1.978 197 A HA -0.119 4.197 4.320 -0.007 0.000 0.220 197 A C 2.416 179.644 177.584 -0.594 0.000 1.170 197 A CA 2.210 53.796 52.037 -0.751 0.000 0.636 197 A CB -1.035 17.103 19.000 -1.437 0.000 0.810 197 A HN 1.111 nan 8.150 nan 0.000 0.448 198 S N -0.602 114.893 115.700 -0.341 0.000 2.465 198 S HA 0.015 4.480 4.470 -0.007 0.000 0.241 198 S C 1.716 176.269 174.600 -0.079 0.000 1.000 198 S CA 1.168 59.276 58.200 -0.152 0.000 0.964 198 S CB -0.804 62.344 63.200 -0.087 0.000 0.763 198 S HN 0.685 nan 8.310 nan 0.000 0.512 199 G N 0.646 109.389 108.800 -0.095 0.000 2.712 199 G HA2 0.288 4.243 3.960 -0.007 0.000 0.212 199 G HA3 0.288 4.243 3.960 -0.007 0.000 0.212 199 G C 0.426 175.314 174.900 -0.021 0.000 1.142 199 G CA -0.269 44.802 45.100 -0.048 0.000 0.789 199 G HN 0.561 nan 8.290 nan 0.000 0.535 200 I N 1.345 121.913 120.570 -0.003 0.000 2.352 200 I HA 0.159 4.324 4.170 -0.007 0.000 0.290 200 I C 0.511 176.701 176.117 0.122 0.000 1.036 200 I CA -0.646 60.705 61.300 0.085 0.000 1.336 200 I CB 1.382 39.489 38.000 0.179 0.000 1.407 200 I HN -0.138 nan 8.210 nan 0.000 0.497 201 K N 6.329 126.787 120.400 0.096 0.000 2.484 201 K HA -0.077 4.239 4.320 -0.007 0.000 0.280 201 K C -0.116 176.547 176.600 0.105 0.000 1.013 201 K CA 0.519 56.858 56.287 0.087 0.000 1.029 201 K CB 0.316 32.855 32.500 0.066 0.000 0.902 201 K HN 0.634 nan 8.250 nan 0.000 0.481 202 D N 3.022 123.479 120.400 0.094 0.000 2.981 202 D HA -0.245 4.390 4.640 -0.007 0.000 0.223 202 D C 0.499 176.847 176.300 0.080 0.000 1.151 202 D CA 0.825 54.868 54.000 0.072 0.000 0.827 202 D CB -1.549 39.275 40.800 0.041 0.000 1.101 202 D HN 0.648 nan 8.370 nan 0.000 0.426 203 F N 0.699 120.649 119.950 0.001 0.000 2.161 203 F HA -0.222 4.300 4.527 -0.008 0.000 0.300 203 F C 2.632 178.425 175.800 -0.013 0.000 1.089 203 F CA 2.936 60.928 58.000 -0.013 0.000 1.282 203 F CB -0.062 38.925 39.000 -0.023 0.000 1.010 203 F HN 0.184 nan 8.300 nan 0.000 0.485 204 R N 0.736 121.244 120.500 0.013 0.000 2.120 204 R HA -0.143 4.192 4.340 -0.007 0.000 0.234 204 R C 2.124 178.344 176.300 -0.133 0.000 1.123 204 R CA 1.897 57.959 56.100 -0.063 0.000 0.975 204 R CB -1.341 28.981 30.300 0.037 0.000 0.866 204 R HN 0.444 nan 8.270 nan 0.000 0.446 205 K N -0.502 119.838 120.400 -0.100 0.000 2.062 205 K HA 0.069 4.385 4.320 -0.007 0.000 0.205 205 K C 2.425 178.955 176.600 -0.116 0.000 1.051 205 K CA 1.568 57.809 56.287 -0.076 0.000 0.941 205 K CB -0.113 32.361 32.500 -0.043 0.000 0.719 205 K HN 0.387 nan 8.250 nan 0.000 0.440 206 M N 0.454 119.926 119.600 -0.215 0.000 2.117 206 M HA -0.189 4.287 4.480 -0.007 0.000 0.262 206 M C 2.208 178.328 176.300 -0.300 0.000 1.065 206 M CA 1.214 56.367 55.300 -0.244 0.000 1.114 206 M CB -0.264 32.129 32.600 -0.345 0.000 1.361 206 M HN 0.095 nan 8.290 nan 0.000 0.408 207 L N 0.504 121.443 121.223 -0.473 0.000 2.017 207 L HA -0.092 4.244 4.340 -0.007 0.000 0.208 207 L C 2.594 179.361 176.870 -0.172 0.000 1.073 207 L CA 2.063 56.677 54.840 -0.376 0.000 0.745 207 L CB -0.742 41.072 42.059 -0.408 0.000 0.894 207 L HN 0.206 nan 8.230 nan 0.000 0.432 208 A N -1.714 121.040 122.820 -0.111 0.000 1.902 208 A HA -0.277 4.039 4.320 -0.007 0.000 0.217 208 A C 2.387 179.973 177.584 0.003 0.000 1.181 208 A CA 1.703 53.716 52.037 -0.039 0.000 0.623 208 A CB -1.078 17.913 19.000 -0.016 0.000 0.818 208 A HN 0.711 nan 8.150 nan 0.000 0.443 209 H N -0.614 118.414 119.070 -0.071 0.000 2.321 209 H HA -0.181 4.371 4.556 -0.007 0.000 0.300 209 H C 2.142 177.479 175.328 0.015 0.000 1.087 209 H CA 2.113 58.151 56.048 -0.017 0.000 1.319 209 H CB -0.195 29.561 29.762 -0.010 0.000 1.379 209 H HN 0.483 nan 8.280 nan 0.000 0.501 210 C N 0.973 120.197 119.300 -0.128 0.000 2.413 210 C HA -0.100 4.356 4.460 -0.007 0.000 0.277 210 C C 2.724 177.665 174.990 -0.081 0.000 1.265 210 C CA 1.160 60.063 59.018 -0.192 0.000 1.752 210 C CB -0.862 26.663 27.740 -0.358 0.000 1.998 210 C HN 0.683 nan 8.230 nan 0.000 0.489 211 E N 0.594 120.747 120.200 -0.078 0.000 2.110 211 E HA -0.183 4.163 4.350 -0.007 0.000 0.193 211 E C 2.175 178.754 176.600 -0.035 0.000 0.988 211 E CA 1.296 57.671 56.400 -0.042 0.000 0.804 211 E CB -0.099 29.579 29.700 -0.037 0.000 0.745 211 E HN 0.648 nan 8.360 nan 0.000 0.458 212 A N 0.353 123.138 122.820 -0.057 0.000 1.970 212 A HA -0.067 4.249 4.320 -0.007 0.000 0.216 212 A C 2.141 179.687 177.584 -0.064 0.000 1.170 212 A CA 1.287 53.292 52.037 -0.053 0.000 0.645 212 A CB -0.061 18.911 19.000 -0.046 0.000 0.816 212 A HN 0.288 nan 8.150 nan 0.000 0.447 213 V N -3.787 116.069 119.914 -0.097 0.000 3.643 213 V HA 0.186 4.301 4.120 -0.007 0.000 0.280 213 V C 0.602 176.693 176.094 -0.006 0.000 1.351 213 V CA 0.397 62.650 62.300 -0.079 0.000 1.073 213 V CB -0.791 30.928 31.823 -0.174 0.000 0.863 213 V HN 0.181 nan 8.190 nan 0.000 0.436 214 T N 3.722 118.321 114.554 0.076 0.000 2.888 214 T HA 0.221 4.567 4.350 -0.007 0.000 0.301 214 T C -1.405 173.313 174.700 0.030 0.000 1.001 214 T CA -0.031 62.135 62.100 0.110 0.000 1.147 214 T CB 1.266 70.210 68.868 0.127 0.000 0.931 214 T HN 0.275 nan 8.240 nan 0.000 0.541 215 P HA -0.136 nan 4.420 nan 0.000 0.216 215 P C 1.466 178.767 177.300 0.001 0.000 1.157 215 P CA 1.087 64.183 63.100 -0.007 0.000 0.880 215 P CB -0.177 31.514 31.700 -0.015 0.000 0.791 216 I N -5.308 115.271 120.570 0.013 0.000 3.444 216 I HA 0.131 4.297 4.170 -0.007 0.000 0.287 216 I C 0.001 176.124 176.117 0.009 0.000 1.302 216 I CA 0.218 61.524 61.300 0.011 0.000 1.368 216 I CB -0.498 37.512 38.000 0.016 0.000 1.048 216 I HN -0.186 nan 8.210 nan 0.000 0.487 217 R N 2.089 122.594 120.500 0.010 0.000 3.525 217 R HA -0.183 4.153 4.340 -0.007 0.000 0.276 217 R C -0.448 175.854 176.300 0.004 0.000 1.116 217 R CA 1.226 57.329 56.100 0.004 0.000 0.745 217 R CB -2.117 28.182 30.300 -0.001 0.000 1.185 217 R HN 0.892 nan 8.270 nan 0.000 0.454 218 R N -3.041 117.464 120.500 0.009 0.000 2.690 218 R HA 0.427 4.762 4.340 -0.007 0.000 0.269 218 R C -0.580 175.725 176.300 0.009 0.000 1.037 218 R CA -0.560 55.544 56.100 0.006 0.000 0.877 218 R CB 0.725 31.031 30.300 0.010 0.000 1.255 218 R HN 0.001 nan 8.270 nan 0.000 0.467 219 T N -0.855 113.701 114.554 0.002 0.000 2.874 219 T HA 0.489 4.835 4.350 -0.007 0.000 0.281 219 T C 0.910 175.622 174.700 0.020 0.000 0.994 219 T CA -0.437 61.663 62.100 0.001 0.000 1.015 219 T CB 1.288 70.147 68.868 -0.016 0.000 1.028 219 T HN 0.707 nan 8.240 nan 0.000 0.523 220 V N -0.161 119.771 119.914 0.031 0.000 3.133 220 V HA 0.716 4.831 4.120 -0.007 0.000 0.305 220 V C 0.498 176.618 176.094 0.043 0.000 1.084 220 V CA -0.517 61.807 62.300 0.041 0.000 1.089 220 V CB 0.482 32.336 31.823 0.052 0.000 1.073 220 V HN 1.283 nan 8.190 nan 0.000 0.477 221 T N -0.041 114.539 114.554 0.044 0.000 2.949 221 T HA 0.549 4.895 4.350 -0.007 0.000 0.287 221 T C 1.095 175.826 174.700 0.051 0.000 1.034 221 T CA -0.127 62.001 62.100 0.046 0.000 1.018 221 T CB 1.466 70.359 68.868 0.041 0.000 1.135 221 T HN 1.088 nan 8.240 nan 0.000 0.532 222 I N -1.697 118.906 120.570 0.055 0.000 2.756 222 I HA 0.016 4.182 4.170 -0.007 0.000 0.262 222 I C 1.740 177.889 176.117 0.052 0.000 1.225 222 I CA 1.086 62.422 61.300 0.059 0.000 1.472 222 I CB -0.567 37.478 38.000 0.074 0.000 1.094 222 I HN 0.506 nan 8.210 nan 0.000 0.454 223 E N 1.811 122.040 120.200 0.047 0.000 2.072 223 E HA -0.158 4.187 4.350 -0.007 0.000 0.190 223 E C 1.801 178.429 176.600 0.047 0.000 0.982 223 E CA 1.347 57.771 56.400 0.041 0.000 0.803 223 E CB -0.197 29.525 29.700 0.036 0.000 0.755 223 E HN 0.504 nan 8.360 nan 0.000 0.453 224 D N -0.128 120.301 120.400 0.048 0.000 2.104 224 D HA -0.131 4.504 4.640 -0.007 0.000 0.194 224 D C 1.985 178.321 176.300 0.060 0.000 0.994 224 D CA 1.052 55.082 54.000 0.050 0.000 0.830 224 D CB -0.213 40.614 40.800 0.046 0.000 0.959 224 D HN 0.040 nan 8.370 nan 0.000 0.452 225 V N 0.994 120.945 119.914 0.062 0.000 2.358 225 V HA -0.131 3.985 4.120 -0.007 0.000 0.246 225 V C 2.576 178.716 176.094 0.076 0.000 1.047 225 V CA 1.933 64.275 62.300 0.069 0.000 1.035 225 V CB -1.005 30.857 31.823 0.064 0.000 0.658 225 V HN 0.224 nan 8.190 nan 0.000 0.452 226 G N 0.370 109.210 108.800 0.067 0.000 2.440 226 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.218 226 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.218 226 G C 1.446 176.405 174.900 0.097 0.000 1.154 226 G CA 1.014 46.154 45.100 0.068 0.000 0.767 226 G HN 0.508 nan 8.290 nan 0.000 0.552 227 N N 0.775 119.535 118.700 0.100 0.000 2.120 227 N HA -0.071 4.665 4.740 -0.007 0.000 0.188 227 N C 2.538 178.163 175.510 0.193 0.000 1.024 227 N CA 1.290 54.427 53.050 0.145 0.000 0.852 227 N CB -0.367 38.185 38.487 0.108 0.000 1.003 227 N HN 0.220 nan 8.380 nan 0.000 0.424 228 S N 0.737 116.527 115.700 0.150 0.000 2.368 228 S HA -0.008 4.457 4.470 -0.007 0.000 0.224 228 S C 2.085 176.819 174.600 0.224 0.000 1.029 228 S CA 0.982 59.292 58.200 0.183 0.000 0.988 228 S CB -0.217 63.059 63.200 0.126 0.000 0.838 228 S HN 0.490 nan 8.310 nan 0.000 0.462 229 A N 1.690 124.606 122.820 0.160 0.000 1.902 229 A HA 0.074 4.389 4.320 -0.007 0.000 0.217 229 A C 2.360 180.039 177.584 0.158 0.000 1.181 229 A CA 1.751 53.866 52.037 0.131 0.000 0.623 229 A CB -1.142 17.917 19.000 0.099 0.000 0.818 229 A HN 0.509 nan 8.150 nan 0.000 0.443 230 A N -0.926 122.021 122.820 0.211 0.000 1.883 230 A HA -0.108 4.208 4.320 -0.007 0.000 0.217 230 A C 2.113 179.952 177.584 0.425 0.000 1.186 230 A CA 1.663 53.871 52.037 0.286 0.000 0.624 230 A CB -0.837 18.334 19.000 0.285 0.000 0.822 230 A HN 0.804 nan 8.150 nan 0.000 0.444 231 F N 0.498 120.594 119.950 0.243 0.000 2.095 231 F HA -0.169 4.356 4.527 -0.005 0.000 0.298 231 F C 1.819 177.617 175.800 -0.004 0.000 1.104 231 F CA 1.903 59.904 58.000 0.001 0.000 1.232 231 F CB -0.184 38.765 39.000 -0.084 0.000 0.987 231 F HN 0.135 nan 8.300 nan 0.000 0.475 232 L N -0.581 120.548 121.223 -0.157 0.000 2.362 232 L HA -0.211 4.125 4.340 -0.007 0.000 0.219 232 L C 1.914 178.662 176.870 -0.203 0.000 1.134 232 L CA 0.482 55.149 54.840 -0.288 0.000 0.807 232 L CB -0.580 41.447 42.059 -0.053 0.000 0.927 232 L HN 0.340 nan 8.230 nan 0.000 0.447 233 C N -1.085 118.163 119.300 -0.087 0.000 2.791 233 C HA 0.127 4.583 4.460 -0.007 0.000 0.270 233 C C 1.684 176.646 174.990 -0.046 0.000 1.257 233 C CA -0.379 58.608 59.018 -0.051 0.000 1.699 233 C CB -0.817 26.932 27.740 0.016 0.000 1.904 233 C HN 0.523 nan 8.230 nan 0.000 0.603 234 S N 0.350 116.012 115.700 -0.064 0.000 2.713 234 S HA 0.284 4.750 4.470 -0.007 0.000 0.283 234 S C 0.347 174.871 174.600 -0.126 0.000 1.161 234 S CA -0.181 58.013 58.200 -0.010 0.000 0.999 234 S CB 0.767 64.067 63.200 0.167 0.000 1.039 234 S HN 0.254 nan 8.310 nan 0.000 0.548 235 D N 0.612 120.973 120.400 -0.066 0.000 2.350 235 D HA 0.038 4.673 4.640 -0.007 0.000 0.216 235 D C 1.582 177.810 176.300 -0.121 0.000 0.968 235 D CA 0.511 54.458 54.000 -0.089 0.000 0.894 235 D CB -0.314 40.459 40.800 -0.044 0.000 0.909 235 D HN 0.489 nan 8.370 nan 0.000 0.520 236 L N 0.544 121.671 121.223 -0.160 0.000 2.275 236 L HA -0.089 4.246 4.340 -0.007 0.000 0.215 236 L C 1.622 178.367 176.870 -0.208 0.000 1.119 236 L CA 0.914 55.672 54.840 -0.136 0.000 0.790 236 L CB -0.263 41.723 42.059 -0.122 0.000 0.919 236 L HN 0.010 nan 8.230 nan 0.000 0.443 237 S N -1.209 114.193 115.700 -0.495 0.000 2.561 237 S HA 0.329 4.795 4.470 -0.007 0.000 0.245 237 S C 1.553 175.995 174.600 -0.263 0.000 1.001 237 S CA 0.084 57.960 58.200 -0.541 0.000 1.002 237 S CB 0.608 63.184 63.200 -1.039 0.000 0.805 237 S HN 0.210 nan 8.310 nan 0.000 0.458 238 A N 1.572 124.289 122.820 -0.171 0.000 2.084 238 A HA 0.141 4.456 4.320 -0.007 0.000 0.221 238 A C 1.998 179.530 177.584 -0.086 0.000 1.161 238 A CA 1.384 53.352 52.037 -0.115 0.000 0.653 238 A CB -1.074 17.876 19.000 -0.083 0.000 0.802 238 A HN 0.732 nan 8.150 nan 0.000 0.457 239 G N -1.147 107.612 108.800 -0.068 0.000 3.141 239 G HA2 0.411 4.366 3.960 -0.007 0.000 0.218 239 G HA3 0.411 4.366 3.960 -0.007 0.000 0.218 239 G C 0.259 175.137 174.900 -0.037 0.000 1.170 239 G CA -0.135 44.940 45.100 -0.042 0.000 0.769 239 G HN 0.407 nan 8.290 nan 0.000 0.546 240 I N 0.867 121.401 120.570 -0.060 0.000 2.382 240 I HA 0.480 4.646 4.170 -0.007 0.000 0.286 240 I C -0.615 175.466 176.117 -0.060 0.000 1.002 240 I CA -0.472 60.800 61.300 -0.046 0.000 1.135 240 I CB 2.055 40.032 38.000 -0.039 0.000 1.288 240 I HN -0.048 nan 8.210 nan 0.000 0.448 241 S N 3.365 119.040 115.700 -0.042 0.000 2.537 241 S HA 0.667 5.132 4.470 -0.007 0.000 0.270 241 S C 0.353 174.936 174.600 -0.028 0.000 1.142 241 S CA 0.310 58.484 58.200 -0.043 0.000 0.870 241 S CB 1.768 64.936 63.200 -0.053 0.000 1.112 241 S HN 1.085 nan 8.310 nan 0.000 0.466 242 G N 2.009 110.798 108.800 -0.019 0.000 2.155 242 G HA2 -0.213 3.743 3.960 -0.007 0.000 0.257 242 G HA3 -0.213 3.743 3.960 -0.007 0.000 0.257 242 G C -0.184 174.716 174.900 0.001 0.000 0.983 242 G CA 0.826 45.921 45.100 -0.009 0.000 0.676 242 G HN 0.794 nan 8.290 nan 0.000 0.528 243 E N -0.469 119.733 120.200 0.003 0.000 2.242 243 E HA 0.624 4.970 4.350 -0.007 0.000 0.275 243 E C -0.079 176.521 176.600 0.000 0.000 1.002 243 E CA -0.659 55.746 56.400 0.009 0.000 0.841 243 E CB 1.655 31.365 29.700 0.016 0.000 1.109 243 E HN 0.258 nan 8.360 nan 0.000 0.394 244 V N 4.800 124.707 119.914 -0.013 0.000 2.313 244 V HA 0.277 4.392 4.120 -0.007 0.000 0.278 244 V C -0.639 175.388 176.094 -0.113 0.000 1.017 244 V CA -0.820 61.433 62.300 -0.077 0.000 0.823 244 V CB 1.322 33.081 31.823 -0.107 0.000 1.010 244 V HN 0.521 nan 8.190 nan 0.000 0.443 245 V N 5.233 125.097 119.914 -0.083 0.000 2.406 245 V HA 0.324 4.440 4.120 -0.007 0.000 0.272 245 V C 0.254 176.293 176.094 -0.091 0.000 1.043 245 V CA -0.675 61.613 62.300 -0.020 0.000 0.915 245 V CB 0.802 32.655 31.823 0.051 0.000 0.988 245 V HN 0.748 nan 8.190 nan 0.000 0.466 246 H N 3.912 123.005 119.070 0.038 0.000 2.800 246 H HA 0.269 4.821 4.556 -0.007 0.000 0.291 246 H C -0.506 174.851 175.328 0.048 0.000 1.076 246 H CA -0.193 55.879 56.048 0.041 0.000 1.452 246 H CB 1.555 31.337 29.762 0.033 0.000 1.461 246 H HN 0.398 nan 8.280 nan 0.000 0.488 247 V N 4.842 124.832 119.914 0.127 0.000 2.233 247 V HA 0.012 4.128 4.120 -0.007 0.000 0.261 247 V C 0.187 176.348 176.094 0.112 0.000 1.076 247 V CA -0.399 61.963 62.300 0.103 0.000 1.001 247 V CB 0.361 32.230 31.823 0.078 0.000 1.206 247 V HN 0.801 nan 8.190 nan 0.000 0.468 248 D N 1.055 121.535 120.400 0.134 0.000 2.636 248 D HA 0.194 4.829 4.640 -0.007 0.000 0.270 248 D C 1.263 177.640 176.300 0.128 0.000 1.430 248 D CA 0.266 54.346 54.000 0.134 0.000 0.796 248 D CB 0.577 41.486 40.800 0.182 0.000 1.117 248 D HN 0.535 nan 8.370 nan 0.000 0.480 249 G N 0.246 109.104 108.800 0.096 0.000 2.168 249 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.257 249 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.257 249 G C 1.232 176.176 174.900 0.072 0.000 0.997 249 G CA 0.659 45.804 45.100 0.074 0.000 0.708 249 G HN 1.481 nan 8.290 nan 0.000 0.520 250 G N -1.613 107.235 108.800 0.080 0.000 2.175 250 G HA2 -0.183 3.773 3.960 -0.007 0.000 0.244 250 G HA3 -0.183 3.773 3.960 -0.007 0.000 0.244 250 G C 1.008 175.925 174.900 0.029 0.000 0.982 250 G CA 1.064 46.184 45.100 0.033 0.000 0.641 250 G HN 1.571 nan 8.290 nan 0.000 0.527 251 F N 2.821 122.751 119.950 -0.033 0.000 2.091 251 F HA -0.148 4.374 4.527 -0.008 0.000 0.299 251 F C 2.677 178.442 175.800 -0.059 0.000 1.103 251 F CA 2.928 60.903 58.000 -0.043 0.000 1.228 251 F CB -0.259 38.727 39.000 -0.023 0.000 0.984 251 F HN 0.497 nan 8.300 nan 0.000 0.477 252 S N 0.451 116.135 115.700 -0.026 0.000 2.481 252 S HA -0.133 4.333 4.470 -0.007 0.000 0.231 252 S C 1.547 175.996 174.600 -0.250 0.000 0.996 252 S CA 0.917 59.017 58.200 -0.165 0.000 0.942 252 S CB -1.180 61.967 63.200 -0.088 0.000 0.768 252 S HN 0.517 nan 8.310 nan 0.000 0.520 253 I N -0.439 120.000 120.570 -0.217 0.000 3.875 253 I HA 0.617 4.782 4.170 -0.007 0.000 0.329 253 I C 0.534 176.546 176.117 -0.175 0.000 1.295 253 I CA -1.047 60.143 61.300 -0.183 0.000 1.129 253 I CB -0.391 37.524 38.000 -0.142 0.000 1.008 253 I HN 0.313 nan 8.210 nan 0.000 0.413 254 A N 0.974 123.652 122.820 -0.236 0.000 2.354 254 A HA 0.971 5.287 4.320 -0.007 0.000 0.321 254 A C -0.455 176.982 177.584 -0.245 0.000 1.125 254 A CA -0.111 51.799 52.037 -0.211 0.000 0.799 254 A CB 1.172 20.049 19.000 -0.204 0.000 1.293 254 A HN 0.518 nan 8.150 nan 0.000 0.452 255 A N 0.754 123.473 122.820 -0.168 0.000 2.486 255 A HA 0.664 4.980 4.320 -0.007 0.000 0.300 255 A C 0.087 177.616 177.584 -0.092 0.000 1.048 255 A CA -0.127 51.827 52.037 -0.139 0.000 0.696 255 A CB 0.433 19.371 19.000 -0.104 0.000 1.278 255 A HN 1.656 nan 8.150 nan 0.000 0.405 256 M N 0.652 120.213 119.600 -0.064 0.000 2.818 256 M HA -0.240 4.235 4.480 -0.007 0.000 0.194 256 M C 0.719 176.999 176.300 -0.033 0.000 0.586 256 M CA 1.002 56.283 55.300 -0.031 0.000 0.664 256 M CB -1.954 30.630 32.600 -0.026 0.000 2.418 256 M HN 0.938 nan 8.290 nan 0.000 0.517 257 N N 0.467 119.134 118.700 -0.055 0.000 2.443 257 N HA -0.082 4.654 4.740 -0.007 0.000 0.184 257 N C 0.510 176.005 175.510 -0.025 0.000 1.037 257 N CA 0.506 53.525 53.050 -0.052 0.000 0.896 257 N CB 0.150 38.589 38.487 -0.079 0.000 0.959 257 N HN 0.492 nan 8.380 nan 0.000 0.442 258 E N 0.000 120.199 120.200 -0.001 0.000 2.725 258 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 258 E CA 0.000 56.416 56.400 0.026 0.000 0.976 258 E CB 0.000 29.743 29.700 0.072 0.000 0.812 258 E HN 0.000 nan 8.360 nan 0.000 0.440