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 1igj_1_C DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDQAS IScRSSSNGN TYLNWYLQKA GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ TTHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.267 176.300 -0.055 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 2 V N 3.374 123.244 119.914 -0.073 0.000 2.406 2 V HA 0.404 4.519 4.120 -0.009 0.000 0.272 2 V C 0.219 176.292 176.094 -0.034 0.000 1.043 2 V CA -0.564 61.683 62.300 -0.088 0.000 0.915 2 V CB 1.346 33.086 31.823 -0.139 0.000 0.988 2 V HN 0.418 nan 8.190 nan 0.000 0.466 3 V N 6.584 126.488 119.914 -0.016 0.000 2.432 3 V HA 0.410 4.524 4.120 -0.009 0.000 0.275 3 V C 0.311 176.416 176.094 0.019 0.000 1.043 3 V CA -0.539 61.765 62.300 0.007 0.000 0.925 3 V CB 1.370 33.201 31.823 0.012 0.000 0.985 3 V HN 0.703 nan 8.190 nan 0.000 0.466 4 M N 3.447 123.061 119.600 0.024 0.000 2.409 4 M HA 0.496 4.971 4.480 -0.009 0.000 0.329 4 M C -0.055 176.276 176.300 0.051 0.000 1.180 4 M CA -0.136 55.182 55.300 0.029 0.000 1.053 4 M CB 1.302 33.899 32.600 -0.005 0.000 1.586 4 M HN 0.583 nan 8.290 nan 0.000 0.461 5 T N 2.100 116.692 114.554 0.063 0.000 2.890 5 T HA 0.445 4.790 4.350 -0.009 0.000 0.295 5 T C -0.306 174.446 174.700 0.088 0.000 0.993 5 T CA -0.642 61.501 62.100 0.071 0.000 0.979 5 T CB 1.821 70.726 68.868 0.062 0.000 0.967 5 T HN 0.503 nan 8.240 nan 0.000 0.441 6 Q N 1.243 121.101 119.800 0.097 0.000 2.193 6 Q HA 0.771 5.105 4.340 -0.009 0.000 0.246 6 Q C -0.643 175.423 176.000 0.109 0.000 0.959 6 Q CA -0.655 55.222 55.803 0.124 0.000 0.904 6 Q CB 1.452 30.273 28.738 0.137 0.000 1.238 6 Q HN 0.606 nan 8.270 nan 0.000 0.469 7 T N 2.136 116.760 114.554 0.116 0.000 3.193 7 T HA 0.384 4.729 4.350 -0.009 0.000 0.332 7 T C -2.619 172.128 174.700 0.078 0.000 1.208 7 T CA -0.867 61.282 62.100 0.082 0.000 1.080 7 T CB 1.718 70.629 68.868 0.071 0.000 1.180 7 T HN 0.471 nan 8.240 nan 0.000 0.469 8 P HA 0.506 nan 4.420 nan 0.000 0.301 8 P C 0.462 177.787 177.300 0.042 0.000 1.309 8 P CA -0.720 62.406 63.100 0.044 0.000 0.782 8 P CB 1.424 33.143 31.700 0.032 0.000 1.282 9 L N -1.412 119.827 121.223 0.026 0.000 2.313 9 L HA 0.077 4.412 4.340 -0.009 0.000 0.214 9 L C 1.433 178.311 176.870 0.014 0.000 1.119 9 L CA 1.108 55.958 54.840 0.016 0.000 0.809 9 L CB -0.192 41.865 42.059 -0.003 0.000 0.933 9 L HN 0.371 nan 8.230 nan 0.000 0.449 10 S N -0.429 115.284 115.700 0.021 0.000 2.540 10 S HA 0.600 5.064 4.470 -0.009 0.000 0.275 10 S C -1.486 173.146 174.600 0.052 0.000 1.123 10 S CA -0.543 57.681 58.200 0.039 0.000 0.907 10 S CB 1.790 65.007 63.200 0.028 0.000 1.081 10 S HN -0.025 nan 8.310 nan 0.000 0.476 11 L N 5.960 127.225 121.223 0.070 0.000 2.404 11 L HA 0.721 5.056 4.340 -0.009 0.000 0.272 11 L C -2.645 174.275 176.870 0.083 0.000 0.980 11 L CA -1.704 53.174 54.840 0.064 0.000 0.836 11 L CB 2.230 44.319 42.059 0.049 0.000 1.238 11 L HN 0.421 nan 8.230 nan 0.000 0.408 12 P HA 0.421 nan 4.420 nan 0.000 0.296 12 P C -1.426 175.907 177.300 0.054 0.000 1.306 12 P CA -0.361 62.797 63.100 0.097 0.000 0.818 12 P CB 1.758 33.550 31.700 0.153 0.000 0.969 13 V N 0.201 120.138 119.914 0.038 0.000 2.760 13 V HA 0.569 4.684 4.120 -0.009 0.000 0.309 13 V C -0.115 175.978 176.094 -0.001 0.000 1.077 13 V CA -0.808 61.501 62.300 0.014 0.000 0.910 13 V CB 1.619 33.448 31.823 0.011 0.000 1.008 13 V HN 0.434 nan 8.190 nan 0.000 0.424 14 S N 4.141 119.833 115.700 -0.014 0.000 2.603 14 S HA 0.631 5.095 4.470 -0.009 0.000 0.268 14 S C 0.105 174.692 174.600 -0.021 0.000 1.317 14 S CA -0.652 57.533 58.200 -0.025 0.000 1.012 14 S CB 0.866 64.049 63.200 -0.028 0.000 0.926 14 S HN 0.745 nan 8.310 nan 0.000 0.539 15 L N 1.834 123.044 121.223 -0.022 0.000 2.525 15 L HA 0.339 4.674 4.340 -0.009 0.000 0.278 15 L C 1.533 178.388 176.870 -0.026 0.000 1.218 15 L CA 0.653 55.482 54.840 -0.019 0.000 0.878 15 L CB -0.402 41.647 42.059 -0.018 0.000 1.127 15 L HN 1.087 nan 8.230 nan 0.000 0.492 16 G N 1.198 109.978 108.800 -0.033 0.000 2.218 16 G HA2 -0.205 3.750 3.960 -0.009 0.000 0.216 16 G HA3 -0.205 3.750 3.960 -0.009 0.000 0.216 16 G C 0.010 174.882 174.900 -0.046 0.000 0.994 16 G CA -0.211 44.865 45.100 -0.040 0.000 0.637 16 G HN 0.619 nan 8.290 nan 0.000 0.505 17 D N 1.428 121.803 120.400 -0.042 0.000 2.371 17 D HA 0.472 5.107 4.640 -0.009 0.000 0.242 17 D C 0.858 177.120 176.300 -0.064 0.000 1.218 17 D CA 0.057 54.031 54.000 -0.044 0.000 0.945 17 D CB 0.374 41.154 40.800 -0.033 0.000 1.137 17 D HN 0.395 nan 8.370 nan 0.000 0.464 18 Q N -0.341 119.419 119.800 -0.067 0.000 2.227 18 Q HA 0.662 4.996 4.340 -0.009 0.000 0.245 18 Q C -0.750 175.198 176.000 -0.087 0.000 0.926 18 Q CA -0.762 54.987 55.803 -0.090 0.000 0.895 18 Q CB 1.594 30.283 28.738 -0.081 0.000 1.230 18 Q HN 0.463 nan 8.270 nan 0.000 0.450 19 A N 0.963 123.713 122.820 -0.115 0.000 2.414 19 A HA 0.726 5.041 4.320 -0.009 0.000 0.306 19 A C -0.990 176.508 177.584 -0.144 0.000 1.054 19 A CA -0.608 51.364 52.037 -0.108 0.000 0.724 19 A CB 1.546 20.482 19.000 -0.106 0.000 1.267 19 A HN 0.608 nan 8.150 nan 0.000 0.418 20 S N 1.469 117.098 115.700 -0.119 0.000 2.720 20 S HA 0.474 4.939 4.470 -0.009 0.000 0.278 20 S C -0.804 173.745 174.600 -0.086 0.000 1.172 20 S CA -0.274 57.850 58.200 -0.127 0.000 1.019 20 S CB 0.711 63.859 63.200 -0.086 0.000 1.049 20 S HN 0.571 nan 8.310 nan 0.000 0.483 21 I N 2.358 122.854 120.570 -0.124 0.000 2.331 21 I HA 0.332 4.497 4.170 -0.009 0.000 0.292 21 I C 0.557 176.754 176.117 0.134 0.000 0.998 21 I CA -0.309 60.986 61.300 -0.008 0.000 1.267 21 I CB 1.471 39.429 38.000 -0.070 0.000 1.386 21 I HN 0.454 nan 8.210 nan 0.000 0.476 22 S N 4.324 120.136 115.700 0.186 0.000 2.632 22 S HA 0.410 4.875 4.470 -0.009 0.000 0.267 22 S C -0.498 174.324 174.600 0.369 0.000 1.276 22 S CA -0.491 57.857 58.200 0.248 0.000 0.998 22 S CB 1.472 64.766 63.200 0.156 0.000 0.953 22 S HN 0.785 nan 8.310 nan 0.000 0.547 23 c N 2.340 121.155 118.600 0.358 0.000 2.989 23 c HA 0.695 5.260 4.570 -0.009 0.000 0.397 23 c C -0.930 173.347 174.090 0.313 0.000 1.022 23 c CA -0.571 55.911 56.329 0.256 0.000 1.232 23 c CB 0.566 43.136 42.510 0.101 0.000 1.638 23 c HN 1.036 nan 8.230 nan 0.000 0.534 24 R N 3.751 124.378 120.500 0.211 0.000 2.673 24 R HA 0.803 5.138 4.340 -0.009 0.000 0.281 24 R C -0.681 175.711 176.300 0.153 0.000 0.991 24 R CA -0.029 56.179 56.100 0.181 0.000 0.896 24 R CB 2.312 32.672 30.300 0.101 0.000 1.201 24 R HN 0.932 nan 8.270 nan 0.000 0.457 25 S N 0.940 116.739 115.700 0.165 0.000 2.648 25 S HA 0.328 4.793 4.470 -0.009 0.000 0.305 25 S C 0.489 175.134 174.600 0.075 0.000 1.094 25 S CA -0.868 57.405 58.200 0.122 0.000 0.983 25 S CB 1.942 65.249 63.200 0.179 0.000 1.101 25 S HN 0.609 nan 8.310 nan 0.000 0.514 26 S N 1.298 117.021 115.700 0.039 0.000 2.371 26 S HA -0.050 4.415 4.470 -0.009 0.000 0.224 26 S C 1.490 176.100 174.600 0.017 0.000 1.029 26 S CA 1.300 59.508 58.200 0.014 0.000 0.978 26 S CB -0.426 62.764 63.200 -0.015 0.000 0.833 26 S HN 0.939 nan 8.310 nan 0.000 0.466 27 S N 1.001 116.707 115.700 0.011 0.000 2.917 27 S HA 0.037 4.501 4.470 -0.009 0.000 0.269 27 S C 1.127 175.739 174.600 0.020 0.000 1.072 27 S CA 0.114 58.324 58.200 0.017 0.000 0.967 27 S CB -0.652 62.560 63.200 0.019 0.000 0.906 27 S HN 0.481 nan 8.310 nan 0.000 0.463 28 N N 2.627 121.348 118.700 0.034 0.000 2.571 28 N HA 0.234 4.968 4.740 -0.009 0.000 0.189 28 N C 1.383 176.904 175.510 0.018 0.000 1.154 28 N CA 1.425 54.498 53.050 0.038 0.000 0.907 28 N CB -0.511 38.022 38.487 0.075 0.000 0.977 28 N HN 0.831 nan 8.380 nan 0.000 0.449 29 G N -0.841 107.959 108.800 -0.001 0.000 2.254 29 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.225 29 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.225 29 G C -0.094 174.764 174.900 -0.069 0.000 1.003 29 G CA -0.015 45.071 45.100 -0.023 0.000 0.622 29 G HN 0.489 nan 8.290 nan 0.000 0.507 30 N N 0.698 119.321 118.700 -0.127 0.000 2.445 30 N HA 0.468 5.203 4.740 -0.009 0.000 0.264 30 N C -0.623 174.678 175.510 -0.348 0.000 1.227 30 N CA 0.561 53.431 53.050 -0.301 0.000 0.963 30 N CB 0.826 38.959 38.487 -0.590 0.000 1.188 30 N HN 0.115 nan 8.380 nan 0.000 0.491 31 T N 1.933 116.272 114.554 -0.358 0.000 2.963 31 T HA 0.239 4.583 4.350 -0.009 0.000 0.343 31 T C -0.659 173.854 174.700 -0.311 0.000 1.146 31 T CA -0.362 61.599 62.100 -0.231 0.000 1.016 31 T CB -0.472 68.376 68.868 -0.034 0.000 1.046 31 T HN 0.218 nan 8.240 nan 0.000 0.496 32 Y N 3.583 123.838 120.300 -0.074 0.000 2.585 32 Y HA 0.543 5.087 4.550 -0.009 0.000 0.354 32 Y C 0.083 175.886 175.900 -0.162 0.000 1.024 32 Y CA -1.048 56.997 58.100 -0.091 0.000 1.321 32 Y CB 0.261 38.668 38.460 -0.089 0.000 1.151 32 Y HN 0.473 nan 8.280 nan 0.000 0.525 33 L N 4.661 125.827 121.223 -0.096 0.000 2.516 33 L HA 0.559 4.894 4.340 -0.009 0.000 0.267 33 L C -1.783 174.975 176.870 -0.186 0.000 0.957 33 L CA -0.434 54.242 54.840 -0.273 0.000 0.860 33 L CB 1.253 42.946 42.059 -0.609 0.000 1.265 33 L HN 0.489 nan 8.230 nan 0.000 0.403 34 N N 3.585 122.162 118.700 -0.205 0.000 2.238 34 N HA 0.475 5.209 4.740 -0.009 0.000 0.302 34 N C -1.912 173.488 175.510 -0.183 0.000 1.072 34 N CA -0.349 52.626 53.050 -0.124 0.000 0.792 34 N CB 1.772 40.188 38.487 -0.117 0.000 1.425 34 N HN 0.444 nan 8.380 nan 0.000 0.478 35 W N 1.172 122.391 121.300 -0.135 0.000 2.529 35 W HA 0.461 5.115 4.660 -0.011 0.000 0.321 35 W C -0.644 175.794 176.519 -0.135 0.000 1.047 35 W CA -0.450 56.899 57.345 0.006 0.000 1.216 35 W CB 0.863 30.354 29.460 0.052 0.000 1.357 35 W HN 0.374 nan 8.180 nan 0.000 0.489 36 Y N 3.175 123.741 120.300 0.443 0.000 2.468 36 Y HA 0.636 5.180 4.550 -0.009 0.000 0.342 36 Y C -0.377 175.696 175.900 0.288 0.000 1.021 36 Y CA -1.368 56.921 58.100 0.315 0.000 1.079 36 Y CB 1.571 40.218 38.460 0.313 0.000 1.226 36 Y HN 0.165 nan 8.280 nan 0.000 0.460 37 L N 2.781 124.131 121.223 0.212 0.000 2.362 37 L HA 0.592 4.927 4.340 -0.009 0.000 0.271 37 L C -1.111 175.760 176.870 0.001 0.000 1.002 37 L CA -0.853 53.890 54.840 -0.161 0.000 0.818 37 L CB 2.071 43.866 42.059 -0.441 0.000 1.298 37 L HN 0.772 nan 8.230 nan 0.000 0.420 38 Q N 3.939 123.719 119.800 -0.033 0.000 2.303 38 Q HA 0.396 4.730 4.340 -0.009 0.000 0.267 38 Q C -1.344 174.648 176.000 -0.014 0.000 1.011 38 Q CA -0.608 55.221 55.803 0.045 0.000 0.740 38 Q CB 1.405 30.238 28.738 0.159 0.000 1.250 38 Q HN 0.674 nan 8.270 nan 0.000 0.458 39 K N 1.709 122.104 120.400 -0.009 0.000 2.270 39 K HA 0.416 4.731 4.320 -0.009 0.000 0.276 39 K C -0.393 176.217 176.600 0.016 0.000 1.023 39 K CA -0.075 56.209 56.287 -0.004 0.000 0.955 39 K CB 1.017 33.521 32.500 0.006 0.000 0.975 39 K HN 0.731 nan 8.250 nan 0.000 0.471 40 A N 1.875 124.707 122.820 0.020 0.000 2.515 40 A HA 0.342 4.657 4.320 -0.009 0.000 0.263 40 A C 1.083 178.682 177.584 0.025 0.000 1.096 40 A CA 1.001 53.054 52.037 0.028 0.000 0.769 40 A CB -0.689 18.331 19.000 0.034 0.000 1.040 40 A HN 0.962 nan 8.150 nan 0.000 0.505 41 G N 1.827 110.641 108.800 0.025 0.000 2.316 41 G HA2 -0.138 3.817 3.960 -0.009 0.000 0.203 41 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.203 41 G C 0.150 175.061 174.900 0.018 0.000 0.999 41 G CA 0.263 45.375 45.100 0.020 0.000 0.649 41 G HN 0.838 nan 8.290 nan 0.000 0.489 42 Q N 0.529 120.341 119.800 0.020 0.000 2.445 42 Q HA 0.684 5.019 4.340 -0.009 0.000 0.281 42 Q C 0.195 176.207 176.000 0.020 0.000 1.101 42 Q CA -0.268 55.547 55.803 0.021 0.000 0.833 42 Q CB 1.757 30.511 28.738 0.026 0.000 1.416 42 Q HN 0.400 nan 8.270 nan 0.000 0.451 43 S N 0.645 116.356 115.700 0.018 0.000 2.584 43 S HA 0.270 4.735 4.470 -0.009 0.000 0.270 43 S C -2.341 172.281 174.600 0.037 0.000 1.346 43 S CA -1.029 57.177 58.200 0.011 0.000 1.018 43 S CB -0.220 62.986 63.200 0.010 0.000 0.899 43 S HN 0.301 nan 8.310 nan 0.000 0.542 44 P HA 0.151 nan 4.420 nan 0.000 0.268 44 P C -0.430 176.979 177.300 0.183 0.000 1.208 44 P CA -0.093 63.078 63.100 0.119 0.000 0.777 44 P CB 0.401 32.118 31.700 0.028 0.000 0.875 45 K N 2.869 123.414 120.400 0.242 0.000 2.376 45 K HA 0.354 4.669 4.320 -0.009 0.000 0.257 45 K C -1.202 175.542 176.600 0.240 0.000 0.939 45 K CA -1.011 55.395 56.287 0.198 0.000 0.809 45 K CB 0.979 33.538 32.500 0.098 0.000 1.121 45 K HN 0.293 nan 8.250 nan 0.000 0.425 46 L N 5.698 127.011 121.223 0.151 0.000 2.367 46 L HA 0.185 4.520 4.340 -0.009 0.000 0.275 46 L C 0.451 177.300 176.870 -0.035 0.000 1.129 46 L CA 0.515 55.260 54.840 -0.159 0.000 0.839 46 L CB 0.404 42.309 42.059 -0.258 0.000 1.133 46 L HN 0.791 nan 8.230 nan 0.000 0.453 47 L N 4.666 125.828 121.223 -0.103 0.000 2.590 47 L HA 0.358 4.692 4.340 -0.009 0.000 0.181 47 L C 0.126 177.032 176.870 0.061 0.000 1.134 47 L CA -0.009 54.815 54.840 -0.028 0.000 0.850 47 L CB 0.076 42.053 42.059 -0.136 0.000 1.172 47 L HN 0.419 nan 8.230 nan 0.000 0.498 48 I N -0.024 120.580 120.570 0.056 0.000 2.465 48 I HA 0.242 4.407 4.170 -0.009 0.000 0.291 48 I C -1.001 175.177 176.117 0.101 0.000 1.014 48 I CA -0.888 60.466 61.300 0.090 0.000 1.093 48 I CB 1.967 40.028 38.000 0.102 0.000 1.267 48 I HN 0.033 nan 8.210 nan 0.000 0.431 49 Y N 3.081 123.368 120.300 -0.020 0.000 2.596 49 Y HA 0.504 5.049 4.550 -0.009 0.000 0.326 49 Y C 0.384 176.281 175.900 -0.006 0.000 1.167 49 Y CA -2.017 56.055 58.100 -0.046 0.000 1.246 49 Y CB 0.374 38.789 38.460 -0.074 0.000 1.347 49 Y HN 0.427 nan 8.280 nan 0.000 0.515 50 K N 1.361 121.821 120.400 0.099 0.000 3.602 50 K HA -0.254 4.060 4.320 -0.009 0.000 0.274 50 K C 0.861 177.400 176.600 -0.102 0.000 0.864 50 K CA 0.888 57.147 56.287 -0.048 0.000 0.682 50 K CB -1.147 31.344 32.500 -0.014 0.000 1.576 50 K HN 1.199 nan 8.250 nan 0.000 0.447 51 V N -2.722 117.166 119.914 -0.044 0.000 0.745 51 V HA -0.464 3.650 4.120 -0.009 0.000 0.068 51 V C 0.986 177.114 176.094 0.056 0.000 2.396 51 V CA 2.823 65.156 62.300 0.055 0.000 3.491 51 V CB -0.895 31.015 31.823 0.146 0.000 1.164 51 V HN 0.535 nan 8.190 nan 0.000 1.016 52 S N 0.302 115.976 115.700 -0.044 0.000 2.603 52 S HA 0.350 4.815 4.470 -0.009 0.000 0.232 52 S C 0.363 174.871 174.600 -0.153 0.000 1.016 52 S CA 0.153 58.317 58.200 -0.060 0.000 0.976 52 S CB 0.014 63.193 63.200 -0.035 0.000 0.921 52 S HN 0.799 nan 8.310 nan 0.000 0.516 53 N N 3.098 121.593 118.700 -0.342 0.000 2.645 53 N HA 0.137 4.871 4.740 -0.009 0.000 0.233 53 N C -0.233 175.061 175.510 -0.360 0.000 1.058 53 N CA -0.087 52.637 53.050 -0.543 0.000 0.942 53 N CB 0.690 38.384 38.487 -1.322 0.000 1.210 53 N HN 0.320 nan 8.380 nan 0.000 0.512 54 R N 1.872 122.324 120.500 -0.079 0.000 2.538 54 R HA 0.002 4.337 4.340 -0.009 0.000 0.282 54 R C -0.297 176.141 176.300 0.231 0.000 1.009 54 R CA 0.030 56.176 56.100 0.078 0.000 1.063 54 R CB 0.276 30.619 30.300 0.071 0.000 0.945 54 R HN 0.194 nan 8.270 nan 0.000 0.414 55 F N 2.352 122.369 119.950 0.111 0.000 2.370 55 F HA 0.180 4.701 4.527 -0.010 0.000 0.324 55 F C -0.024 175.830 175.800 0.089 0.000 1.116 55 F CA -0.724 57.367 58.000 0.153 0.000 1.123 55 F CB 1.163 40.239 39.000 0.126 0.000 1.238 55 F HN 0.529 nan 8.300 nan 0.000 0.536 56 S N 2.900 118.357 115.700 -0.406 0.000 2.670 56 S HA 0.376 4.841 4.470 -0.009 0.000 0.308 56 S C 0.971 175.324 174.600 -0.412 0.000 1.232 56 S CA 0.436 58.385 58.200 -0.418 0.000 1.126 56 S CB -0.472 62.422 63.200 -0.511 0.000 0.897 56 S HN 1.394 nan 8.310 nan 0.000 0.508 57 G N 1.708 110.409 108.800 -0.166 0.000 2.238 57 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.217 57 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.217 57 G C 0.078 174.973 174.900 -0.009 0.000 0.996 57 G CA -0.323 44.721 45.100 -0.094 0.000 0.632 57 G HN 0.780 nan 8.290 nan 0.000 0.503 58 V N 3.273 123.196 119.914 0.014 0.000 2.529 58 V HA 0.329 4.444 4.120 -0.009 0.000 0.292 58 V C -1.376 174.823 176.094 0.175 0.000 1.028 58 V CA -0.513 61.842 62.300 0.093 0.000 1.074 58 V CB 0.978 32.847 31.823 0.078 0.000 0.958 58 V HN 0.187 nan 8.190 nan 0.000 0.481 59 P HA 0.126 nan 4.420 nan 0.000 0.271 59 P C 0.145 177.574 177.300 0.214 0.000 1.216 59 P CA -0.284 62.935 63.100 0.198 0.000 0.776 59 P CB 0.395 32.198 31.700 0.172 0.000 0.881 60 D N 2.004 122.462 120.400 0.097 0.000 2.390 60 D HA -0.157 4.478 4.640 -0.009 0.000 0.235 60 D C 1.333 177.632 176.300 -0.002 0.000 1.040 60 D CA 0.289 54.326 54.000 0.061 0.000 0.923 60 D CB -0.329 40.488 40.800 0.028 0.000 0.886 60 D HN 0.366 nan 8.370 nan 0.000 0.532 61 R N 0.071 120.529 120.500 -0.070 0.000 2.148 61 R HA -0.038 4.296 4.340 -0.009 0.000 0.227 61 R C -0.110 176.016 176.300 -0.291 0.000 1.103 61 R CA 0.364 56.336 56.100 -0.214 0.000 0.983 61 R CB -0.640 29.470 30.300 -0.316 0.000 0.874 61 R HN 0.091 nan 8.270 nan 0.000 0.451 62 F N 2.695 122.626 119.950 -0.032 0.000 2.444 62 F HA 0.202 4.723 4.527 -0.010 0.000 0.360 62 F C 0.083 175.839 175.800 -0.074 0.000 1.106 62 F CA -0.280 57.684 58.000 -0.060 0.000 1.170 62 F CB 1.227 40.216 39.000 -0.019 0.000 1.113 62 F HN 0.045 nan 8.300 nan 0.000 0.521 63 S N 1.618 117.338 115.700 0.034 0.000 2.733 63 S HA 0.793 5.258 4.470 -0.009 0.000 0.294 63 S C -0.398 174.160 174.600 -0.069 0.000 1.149 63 S CA -0.903 57.288 58.200 -0.015 0.000 1.034 63 S CB 1.301 64.480 63.200 -0.035 0.000 1.015 63 S HN 0.845 nan 8.310 nan 0.000 0.486 64 G N 1.319 110.079 108.800 -0.067 0.000 2.448 64 G HA2 0.744 4.699 3.960 -0.009 0.000 0.324 64 G HA3 0.744 4.699 3.960 -0.009 0.000 0.324 64 G C -0.449 174.467 174.900 0.027 0.000 1.203 64 G CA -0.670 44.379 45.100 -0.085 0.000 0.954 64 G HN 1.145 nan 8.290 nan 0.000 0.480 65 S N -0.341 115.407 115.700 0.080 0.000 2.851 65 S HA 0.980 5.444 4.470 -0.009 0.000 0.313 65 S C 0.167 174.891 174.600 0.207 0.000 1.163 65 S CA -0.048 58.222 58.200 0.116 0.000 0.850 65 S CB 1.617 64.842 63.200 0.042 0.000 1.245 65 S HN 2.560 nan 8.310 nan 0.000 0.558 66 G N -0.249 108.615 108.800 0.107 0.000 2.462 66 G HA2 0.438 4.393 3.960 -0.009 0.000 0.685 66 G HA3 0.438 4.393 3.960 -0.009 0.000 0.685 66 G C -0.648 174.174 174.900 -0.130 0.000 1.295 66 G CA -0.180 44.891 45.100 -0.048 0.000 0.941 66 G HN 2.237 nan 8.290 nan 0.000 0.554 67 S N -1.416 114.024 115.700 -0.434 0.000 2.567 67 S HA 0.962 5.427 4.470 -0.009 0.000 0.270 67 S C 0.883 175.267 174.600 -0.360 0.000 1.152 67 S CA 0.700 58.734 58.200 -0.277 0.000 0.835 67 S CB 1.369 64.529 63.200 -0.065 0.000 1.115 67 S HN 3.055 nan 8.310 nan 0.000 0.459 68 G N 1.577 110.331 108.800 -0.078 0.000 4.269 68 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.290 68 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.290 68 G C 0.816 175.758 174.900 0.071 0.000 1.570 68 G CA 1.336 46.434 45.100 -0.003 0.000 1.072 68 G HN 2.074 nan 8.290 nan 0.000 0.681 69 T N -1.846 112.656 114.554 -0.086 0.000 2.975 69 T HA 0.465 4.810 4.350 -0.009 0.000 0.257 69 T C -0.080 174.499 174.700 -0.201 0.000 1.003 69 T CA 1.001 63.105 62.100 0.006 0.000 0.932 69 T CB 0.875 69.754 68.868 0.017 0.000 1.087 69 T HN 0.385 nan 8.240 nan 0.000 0.512 70 D N 1.208 121.239 120.400 -0.614 0.000 2.414 70 D HA 0.629 5.264 4.640 -0.009 0.000 0.232 70 D C -1.325 174.498 176.300 -0.794 0.000 1.070 70 D CA -0.305 53.406 54.000 -0.482 0.000 0.839 70 D CB 0.803 41.451 40.800 -0.254 0.000 1.079 70 D HN 0.226 nan 8.370 nan 0.000 0.521 71 F N 0.312 120.337 119.950 0.126 0.000 2.588 71 F HA 0.565 5.086 4.527 -0.009 0.000 0.310 71 F C 0.354 176.319 175.800 0.275 0.000 1.082 71 F CA -0.778 57.346 58.000 0.207 0.000 0.929 71 F CB 2.379 41.547 39.000 0.280 0.000 1.254 71 F HN -0.109 nan 8.300 nan 0.000 0.455 72 T N 3.048 117.829 114.554 0.378 0.000 2.881 72 T HA 0.506 4.851 4.350 -0.009 0.000 0.290 72 T C -1.527 173.116 174.700 -0.096 0.000 1.000 72 T CA -0.472 61.725 62.100 0.163 0.000 0.978 72 T CB 1.669 70.565 68.868 0.047 0.000 0.997 72 T HN 0.474 nan 8.240 nan 0.000 0.443 73 L N 4.028 124.933 121.223 -0.529 0.000 2.275 73 L HA 0.590 4.925 4.340 -0.009 0.000 0.288 73 L C -0.334 176.264 176.870 -0.454 0.000 1.046 73 L CA 0.016 54.314 54.840 -0.904 0.000 0.805 73 L CB 0.356 41.454 42.059 -1.601 0.000 1.193 73 L HN 0.482 nan 8.230 nan 0.000 0.426 74 K N 4.807 125.030 120.400 -0.294 0.000 2.166 74 K HA 0.732 5.047 4.320 -0.009 0.000 0.245 74 K C -1.331 175.148 176.600 -0.201 0.000 0.967 74 K CA -0.681 55.483 56.287 -0.206 0.000 0.863 74 K CB 1.953 34.370 32.500 -0.138 0.000 1.107 74 K HN 0.430 nan 8.250 nan 0.000 0.436 75 I N 0.444 120.878 120.570 -0.227 0.000 2.686 75 I HA 0.080 4.244 4.170 -0.009 0.000 0.295 75 I C 0.721 176.695 176.117 -0.239 0.000 1.114 75 I CA -0.166 60.933 61.300 -0.334 0.000 1.038 75 I CB 2.327 40.087 38.000 -0.400 0.000 1.238 75 I HN 0.745 nan 8.210 nan 0.000 0.420 76 S N 3.950 119.510 115.700 -0.234 0.000 2.427 76 S HA 0.312 4.777 4.470 -0.009 0.000 0.224 76 S C 0.663 175.180 174.600 -0.138 0.000 1.047 76 S CA 0.023 58.130 58.200 -0.155 0.000 0.953 76 S CB 0.064 63.186 63.200 -0.129 0.000 0.824 76 S HN 0.588 nan 8.310 nan 0.000 0.502 77 R N 0.976 121.379 120.500 -0.161 0.000 2.502 77 R HA 0.669 5.004 4.340 -0.009 0.000 0.300 77 R C -1.623 174.586 176.300 -0.152 0.000 0.984 77 R CA -0.486 55.542 56.100 -0.121 0.000 0.882 77 R CB 2.257 32.501 30.300 -0.094 0.000 1.180 77 R HN 0.053 nan 8.270 nan 0.000 0.444 78 V N 2.674 122.518 119.914 -0.115 0.000 2.834 78 V HA 0.307 4.421 4.120 -0.009 0.000 0.301 78 V C 0.338 176.404 176.094 -0.047 0.000 1.066 78 V CA -0.140 62.107 62.300 -0.088 0.000 1.052 78 V CB 1.298 33.095 31.823 -0.043 0.000 1.021 78 V HN 0.747 nan 8.190 nan 0.000 0.480 79 E N 1.275 121.468 120.200 -0.012 0.000 2.433 79 E HA 0.465 4.810 4.350 -0.009 0.000 0.278 79 E C 0.435 177.056 176.600 0.036 0.000 0.976 79 E CA -0.518 55.885 56.400 0.005 0.000 0.793 79 E CB 2.029 31.729 29.700 0.000 0.000 1.311 79 E HN 0.556 nan 8.360 nan 0.000 0.460 80 A N 1.027 123.864 122.820 0.028 0.000 2.245 80 A HA -0.208 4.107 4.320 -0.009 0.000 0.217 80 A C 1.491 179.104 177.584 0.048 0.000 1.171 80 A CA 1.556 53.613 52.037 0.033 0.000 0.688 80 A CB -0.501 18.510 19.000 0.018 0.000 0.781 80 A HN 0.527 nan 8.150 nan 0.000 0.479 81 E N -0.005 120.236 120.200 0.067 0.000 2.442 81 E HA -0.053 4.291 4.350 -0.009 0.000 0.195 81 E C -0.450 176.219 176.600 0.115 0.000 1.030 81 E CA 0.496 56.945 56.400 0.082 0.000 0.869 81 E CB -0.232 29.523 29.700 0.091 0.000 0.857 81 E HN 0.591 nan 8.360 nan 0.000 0.505 82 D N 1.380 121.873 120.400 0.155 0.000 2.525 82 D HA 0.206 4.841 4.640 -0.009 0.000 0.229 82 D C -0.039 176.364 176.300 0.172 0.000 1.202 82 D CA -0.077 54.068 54.000 0.242 0.000 0.828 82 D CB 0.335 41.367 40.800 0.387 0.000 1.008 82 D HN 0.123 nan 8.370 nan 0.000 0.493 83 L N 0.787 122.064 121.223 0.090 0.000 2.262 83 L HA 0.650 4.984 4.340 -0.009 0.000 0.288 83 L C 0.917 177.798 176.870 0.018 0.000 1.035 83 L CA -0.296 54.587 54.840 0.071 0.000 0.820 83 L CB 1.594 43.686 42.059 0.055 0.000 1.204 83 L HN 0.045 nan 8.230 nan 0.000 0.424 84 G N 3.471 112.269 108.800 -0.005 0.000 2.364 84 G HA2 0.407 4.362 3.960 -0.009 0.000 0.286 84 G HA3 0.407 4.362 3.960 -0.009 0.000 0.286 84 G C -1.468 173.378 174.900 -0.091 0.000 1.241 84 G CA -0.777 44.281 45.100 -0.070 0.000 0.887 84 G HN 0.311 nan 8.290 nan 0.000 0.484 85 I N 0.163 120.638 120.570 -0.159 0.000 2.412 85 I HA 0.563 4.728 4.170 -0.009 0.000 0.296 85 I C -1.063 174.850 176.117 -0.339 0.000 0.987 85 I CA -0.839 60.329 61.300 -0.219 0.000 1.180 85 I CB 1.685 39.499 38.000 -0.310 0.000 1.340 85 I HN 0.370 nan 8.210 nan 0.000 0.455 86 Y N 4.337 124.492 120.300 -0.243 0.000 2.446 86 Y HA 0.657 5.203 4.550 -0.007 0.000 0.338 86 Y C -0.692 175.053 175.900 -0.259 0.000 1.055 86 Y CA -0.592 57.484 58.100 -0.039 0.000 1.101 86 Y CB 1.864 40.434 38.460 0.182 0.000 1.221 86 Y HN 0.299 nan 8.280 nan 0.000 0.460 87 F N 1.124 121.370 119.950 0.494 0.000 2.574 87 F HA 0.502 5.023 4.527 -0.011 0.000 0.313 87 F C -0.393 175.513 175.800 0.175 0.000 1.130 87 F CA -1.287 56.904 58.000 0.318 0.000 0.936 87 F CB 1.055 40.227 39.000 0.287 0.000 1.219 87 F HN 0.529 nan 8.300 nan 0.000 0.445 88 c N 0.266 118.796 118.600 -0.117 0.000 2.443 88 c HA 0.882 5.446 4.570 -0.009 0.000 0.369 88 c C 0.275 174.245 174.090 -0.201 0.000 1.241 88 c CA -0.802 55.156 56.329 -0.619 0.000 2.413 88 c CB 1.067 42.767 42.510 -1.349 0.000 2.451 88 c HN 0.868 nan 8.230 nan 0.000 0.595 89 S N 0.835 116.372 115.700 -0.272 0.000 2.540 89 S HA 0.645 5.110 4.470 -0.009 0.000 0.275 89 S C -1.266 173.138 174.600 -0.328 0.000 1.123 89 S CA -0.363 57.616 58.200 -0.368 0.000 0.907 89 S CB 1.502 64.404 63.200 -0.498 0.000 1.081 89 S HN 1.022 nan 8.310 nan 0.000 0.476 90 Q N 1.716 121.341 119.800 -0.292 0.000 2.316 90 Q HA 0.658 4.993 4.340 -0.009 0.000 0.264 90 Q C 0.052 175.970 176.000 -0.137 0.000 0.987 90 Q CA -0.491 55.207 55.803 -0.175 0.000 0.852 90 Q CB 1.192 29.880 28.738 -0.084 0.000 1.287 90 Q HN 0.543 nan 8.270 nan 0.000 0.448 91 T N -1.945 112.567 114.554 -0.071 0.000 3.043 91 T HA 0.112 4.457 4.350 -0.009 0.000 0.272 91 T C 0.956 175.607 174.700 -0.082 0.000 0.990 91 T CA 0.302 62.348 62.100 -0.090 0.000 0.897 91 T CB 0.052 68.848 68.868 -0.120 0.000 1.111 91 T HN 0.556 nan 8.240 nan 0.000 0.529 92 T N 1.741 116.308 114.554 0.020 0.000 2.833 92 T HA -0.035 4.309 4.350 -0.009 0.000 0.269 92 T C 0.649 175.221 174.700 -0.214 0.000 1.054 92 T CA 1.150 63.235 62.100 -0.026 0.000 1.135 92 T CB -0.189 68.591 68.868 -0.145 0.000 0.869 92 T HN 0.559 nan 8.240 nan 0.000 0.466 93 H N -0.919 118.148 119.070 -0.006 0.000 2.810 93 H HA 0.599 5.149 4.556 -0.009 0.000 0.316 93 H C -0.619 174.681 175.328 -0.047 0.000 1.426 93 H CA -0.746 55.291 56.048 -0.019 0.000 1.413 93 H CB 1.107 30.863 29.762 -0.011 0.000 1.874 93 H HN -0.100 nan 8.280 nan 0.000 0.737 94 V N 3.564 123.552 119.914 0.124 0.000 2.409 94 V HA 0.232 4.347 4.120 -0.009 0.000 0.291 94 V C -1.655 174.452 176.094 0.021 0.000 1.020 94 V CA -1.118 61.203 62.300 0.036 0.000 0.848 94 V CB 1.416 33.252 31.823 0.022 0.000 0.990 94 V HN 0.632 nan 8.190 nan 0.000 0.430 95 P HA 0.561 nan 4.420 nan 0.000 0.287 95 P C -3.020 174.262 177.300 -0.030 0.000 1.296 95 P CA -2.438 60.654 63.100 -0.013 0.000 0.811 95 P CB 0.820 32.513 31.700 -0.011 0.000 1.211 96 P HA 0.148 nan 4.420 nan 0.000 0.270 96 P C -0.103 177.098 177.300 -0.166 0.000 1.242 96 P CA 0.403 63.411 63.100 -0.153 0.000 0.768 96 P CB 0.038 31.626 31.700 -0.186 0.000 0.820 97 T N 0.540 114.976 114.554 -0.197 0.000 2.940 97 T HA 0.728 5.072 4.350 -0.009 0.000 0.288 97 T C -0.596 173.933 174.700 -0.286 0.000 1.045 97 T CA -0.593 61.444 62.100 -0.105 0.000 1.018 97 T CB 0.872 69.720 68.868 -0.033 0.000 1.151 97 T HN -0.005 nan 8.240 nan 0.000 0.529 98 F N -0.822 119.090 119.950 -0.064 0.000 2.631 98 F HA 0.723 5.246 4.527 -0.007 0.000 0.328 98 F C 1.012 176.811 175.800 -0.003 0.000 1.067 98 F CA -0.745 57.215 58.000 -0.067 0.000 0.969 98 F CB 1.891 40.794 39.000 -0.161 0.000 1.332 98 F HN 1.008 nan 8.300 nan 0.000 0.490 99 G N -0.245 108.722 108.800 0.279 0.000 2.502 99 G HA2 0.423 4.378 3.960 -0.009 0.000 0.305 99 G HA3 0.423 4.378 3.960 -0.009 0.000 0.305 99 G C 0.805 175.908 174.900 0.338 0.000 1.190 99 G CA -0.202 45.039 45.100 0.235 0.000 0.933 99 G HN 0.893 nan 8.290 nan 0.000 0.503 100 G N -0.495 108.440 108.800 0.225 0.000 2.545 100 G HA2 0.381 4.336 3.960 -0.009 0.000 0.217 100 G HA3 0.381 4.336 3.960 -0.009 0.000 0.217 100 G C 0.880 175.940 174.900 0.267 0.000 1.218 100 G CA 1.367 46.590 45.100 0.205 0.000 0.787 100 G HN 1.949 nan 8.290 nan 0.000 0.571 101 G N -3.310 105.564 108.800 0.123 0.000 2.318 101 G HA2 0.442 4.397 3.960 -0.009 0.000 0.302 101 G HA3 0.442 4.397 3.960 -0.009 0.000 0.302 101 G C -1.149 173.697 174.900 -0.091 0.000 1.633 101 G CA -0.103 44.903 45.100 -0.157 0.000 0.965 101 G HN 0.541 nan 8.290 nan 0.000 0.698 102 T N 1.802 116.288 114.554 -0.113 0.000 2.937 102 T HA 0.521 4.865 4.350 -0.009 0.000 0.297 102 T C -0.369 174.362 174.700 0.052 0.000 0.991 102 T CA -0.684 61.432 62.100 0.027 0.000 0.990 102 T CB 1.800 70.733 68.868 0.109 0.000 0.991 102 T HN 0.588 nan 8.240 nan 0.000 0.440 103 K N 4.238 124.667 120.400 0.048 0.000 2.211 103 K HA 0.448 4.763 4.320 -0.009 0.000 0.275 103 K C -0.757 175.912 176.600 0.116 0.000 1.024 103 K CA -0.612 55.715 56.287 0.067 0.000 0.887 103 K CB 0.808 33.334 32.500 0.043 0.000 1.084 103 K HN 0.572 nan 8.250 nan 0.000 0.463 104 L N 3.817 125.136 121.223 0.159 0.000 2.276 104 L HA 0.284 4.619 4.340 -0.009 0.000 0.286 104 L C 0.297 177.241 176.870 0.124 0.000 1.061 104 L CA -0.130 54.806 54.840 0.161 0.000 0.807 104 L CB 1.120 43.319 42.059 0.233 0.000 1.177 104 L HN 0.646 nan 8.230 nan 0.000 0.429 105 E N 4.604 124.874 120.200 0.116 0.000 2.272 105 E HA 0.367 4.712 4.350 -0.009 0.000 0.269 105 E C -1.227 175.428 176.600 0.091 0.000 0.877 105 E CA -0.727 55.749 56.400 0.126 0.000 0.755 105 E CB 2.498 32.304 29.700 0.175 0.000 1.192 105 E HN 0.478 nan 8.360 nan 0.000 0.422 106 I N 3.848 124.448 120.570 0.049 0.000 2.352 106 I HA 0.115 4.280 4.170 -0.009 0.000 0.290 106 I C 0.899 176.981 176.117 -0.058 0.000 1.036 106 I CA -0.165 61.131 61.300 -0.007 0.000 1.336 106 I CB 0.758 38.735 38.000 -0.037 0.000 1.407 106 I HN 0.283 nan 8.210 nan 0.000 0.497 107 K N 7.379 127.749 120.400 -0.050 0.000 2.414 107 K HA 0.229 4.543 4.320 -0.009 0.000 0.272 107 K C -0.330 176.114 176.600 -0.259 0.000 0.993 107 K CA 0.165 56.392 56.287 -0.100 0.000 0.964 107 K CB 0.649 33.136 32.500 -0.020 0.000 0.925 107 K HN 0.703 nan 8.250 nan 0.000 0.487 108 R N 0.788 121.024 120.500 -0.441 0.000 2.764 108 R HA 0.455 4.790 4.340 -0.009 0.000 0.276 108 R C -1.553 174.570 176.300 -0.295 0.000 1.021 108 R CA -0.917 54.946 56.100 -0.395 0.000 0.870 108 R CB 0.202 30.216 30.300 -0.477 0.000 1.293 108 R HN 0.481 nan 8.270 nan 0.000 0.469 109 A N 0.511 123.256 122.820 -0.125 0.000 2.520 109 A HA 0.053 4.367 4.320 -0.009 0.000 0.235 109 A C -0.225 177.483 177.584 0.208 0.000 1.065 109 A CA 0.494 52.552 52.037 0.035 0.000 0.764 109 A CB -0.066 18.957 19.000 0.039 0.000 1.002 109 A HN 0.674 nan 8.150 nan 0.000 0.502 110 D N 1.950 122.500 120.400 0.250 0.000 2.455 110 D HA 0.351 4.986 4.640 -0.009 0.000 0.234 110 D C 0.137 176.613 176.300 0.294 0.000 1.224 110 D CA 0.319 54.511 54.000 0.321 0.000 0.999 110 D CB 0.068 40.983 40.800 0.192 0.000 1.072 110 D HN 0.607 nan 8.370 nan 0.000 0.514 111 A N 2.735 125.778 122.820 0.372 0.000 2.309 111 A HA 0.604 4.918 4.320 -0.009 0.000 0.298 111 A C 0.219 178.002 177.584 0.332 0.000 1.165 111 A CA -0.607 51.608 52.037 0.296 0.000 0.821 111 A CB 1.145 20.294 19.000 0.249 0.000 1.102 111 A HN 0.604 nan 8.150 nan 0.000 0.500 112 A N 4.306 127.252 122.820 0.210 0.000 2.425 112 A HA 0.619 4.934 4.320 -0.009 0.000 0.249 112 A C -1.959 175.650 177.584 0.041 0.000 1.084 112 A CA -1.149 50.956 52.037 0.114 0.000 0.781 112 A CB -0.270 18.784 19.000 0.089 0.000 1.019 112 A HN 0.695 nan 8.150 nan 0.000 0.490 113 P HA 0.307 nan 4.420 nan 0.000 0.278 113 P C -0.537 176.742 177.300 -0.036 0.000 1.258 113 P CA -0.176 62.893 63.100 -0.053 0.000 0.811 113 P CB 0.966 32.475 31.700 -0.318 0.000 1.063 114 T N 0.684 115.244 114.554 0.011 0.000 2.767 114 T HA 0.340 4.685 4.350 -0.009 0.000 0.284 114 T C -0.017 174.680 174.700 -0.005 0.000 0.973 114 T CA -0.334 61.773 62.100 0.013 0.000 0.996 114 T CB 0.575 69.473 68.868 0.051 0.000 0.927 114 T HN 0.084 nan 8.240 nan 0.000 0.456 115 V N 3.169 123.060 119.914 -0.038 0.000 2.532 115 V HA 0.643 4.758 4.120 -0.009 0.000 0.295 115 V C 0.104 176.159 176.094 -0.065 0.000 1.041 115 V CA -0.547 61.716 62.300 -0.063 0.000 0.926 115 V CB 1.878 33.634 31.823 -0.112 0.000 0.992 115 V HN 0.921 nan 8.190 nan 0.000 0.457 116 S N 4.027 119.672 115.700 -0.092 0.000 2.619 116 S HA 0.650 5.115 4.470 -0.009 0.000 0.280 116 S C -0.847 173.438 174.600 -0.526 0.000 1.150 116 S CA -0.345 57.687 58.200 -0.281 0.000 0.978 116 S CB 1.673 64.793 63.200 -0.133 0.000 1.041 116 S HN 0.660 nan 8.310 nan 0.000 0.485 117 I N 3.219 123.405 120.570 -0.641 0.000 2.433 117 I HA 0.650 4.815 4.170 -0.009 0.000 0.292 117 I C -1.879 173.744 176.117 -0.823 0.000 1.001 117 I CA -0.803 60.211 61.300 -0.477 0.000 1.119 117 I CB 0.747 38.691 38.000 -0.094 0.000 1.289 117 I HN 0.498 nan 8.210 nan 0.000 0.438 118 F N 7.646 127.470 119.950 -0.211 0.000 2.477 118 F HA 0.578 5.101 4.527 -0.006 0.000 0.335 118 F C -2.268 173.317 175.800 -0.357 0.000 1.130 118 F CA -2.338 55.494 58.000 -0.281 0.000 0.948 118 F CB 1.163 40.007 39.000 -0.261 0.000 1.154 118 F HN 0.272 nan 8.300 nan 0.000 0.439 119 P HA 0.207 nan 4.420 nan 0.000 0.273 119 P C -2.571 174.573 177.300 -0.259 0.000 1.250 119 P CA -1.129 61.692 63.100 -0.465 0.000 0.793 119 P CB 0.136 31.485 31.700 -0.586 0.000 1.011 120 P HA 0.019 nan 4.420 nan 0.000 0.265 120 P C -0.368 176.819 177.300 -0.189 0.000 1.193 120 P CA 0.359 63.272 63.100 -0.311 0.000 0.765 120 P CB 0.092 31.486 31.700 -0.510 0.000 0.823 121 S N 1.235 116.850 115.700 -0.142 0.000 2.580 121 S HA 0.113 4.578 4.470 -0.009 0.000 0.274 121 S C 1.268 175.820 174.600 -0.081 0.000 1.329 121 S CA -0.407 57.736 58.200 -0.096 0.000 1.036 121 S CB 0.576 63.725 63.200 -0.084 0.000 0.919 121 S HN 0.390 nan 8.310 nan 0.000 0.515 122 S N 2.325 117.995 115.700 -0.051 0.000 2.368 122 S HA -0.251 4.213 4.470 -0.009 0.000 0.226 122 S C 1.613 176.193 174.600 -0.034 0.000 1.044 122 S CA 1.952 60.133 58.200 -0.031 0.000 1.062 122 S CB -0.755 62.435 63.200 -0.017 0.000 0.931 122 S HN 0.865 nan 8.310 nan 0.000 0.440 123 E N 1.083 121.260 120.200 -0.037 0.000 2.130 123 E HA -0.207 4.138 4.350 -0.009 0.000 0.196 123 E C 2.206 178.782 176.600 -0.041 0.000 0.998 123 E CA 1.364 57.744 56.400 -0.034 0.000 0.806 123 E CB -0.237 29.442 29.700 -0.035 0.000 0.738 123 E HN 0.682 nan 8.360 nan 0.000 0.459 124 Q N 0.133 119.898 119.800 -0.058 0.000 2.083 124 Q HA -0.046 4.289 4.340 -0.009 0.000 0.198 124 Q C 1.906 177.867 176.000 -0.066 0.000 0.969 124 Q CA 0.769 56.531 55.803 -0.069 0.000 0.838 124 Q CB -0.007 28.673 28.738 -0.098 0.000 0.900 124 Q HN 0.296 nan 8.270 nan 0.000 0.436 125 L N 0.581 121.763 121.223 -0.069 0.000 2.549 125 L HA -0.108 4.227 4.340 -0.009 0.000 0.230 125 L C 1.731 178.590 176.870 -0.019 0.000 1.162 125 L CA 0.871 55.683 54.840 -0.047 0.000 0.834 125 L CB -0.134 41.905 42.059 -0.034 0.000 0.947 125 L HN 0.319 nan 8.230 nan 0.000 0.452 126 T N -2.252 112.290 114.554 -0.021 0.000 3.014 126 T HA -0.055 4.290 4.350 -0.009 0.000 0.263 126 T C 1.985 176.676 174.700 -0.015 0.000 1.078 126 T CA 1.044 63.137 62.100 -0.012 0.000 1.135 126 T CB 0.092 68.952 68.868 -0.012 0.000 0.895 126 T HN 0.318 nan 8.240 nan 0.000 0.480 127 S N 0.822 116.508 115.700 -0.023 0.000 2.453 127 S HA 0.265 4.730 4.470 -0.009 0.000 0.231 127 S C 1.847 176.436 174.600 -0.018 0.000 1.005 127 S CA 0.597 58.784 58.200 -0.022 0.000 0.949 127 S CB -0.315 62.867 63.200 -0.030 0.000 0.774 127 S HN 0.763 nan 8.310 nan 0.000 0.510 128 G N 0.595 109.384 108.800 -0.018 0.000 2.141 128 G HA2 0.072 4.027 3.960 -0.009 0.000 0.195 128 G HA3 0.072 4.027 3.960 -0.009 0.000 0.195 128 G C 0.033 174.921 174.900 -0.019 0.000 1.012 128 G CA -0.382 44.712 45.100 -0.010 0.000 0.696 128 G HN 0.925 nan 8.290 nan 0.000 0.508 129 G N -1.304 107.471 108.800 -0.041 0.000 2.642 129 G HA2 1.007 4.962 3.960 -0.009 0.000 0.293 129 G HA3 1.007 4.962 3.960 -0.009 0.000 0.293 129 G C -0.649 174.182 174.900 -0.116 0.000 1.341 129 G CA 0.035 45.097 45.100 -0.063 0.000 0.916 129 G HN 1.708 nan 8.290 nan 0.000 0.474 130 A N 0.214 122.937 122.820 -0.160 0.000 2.398 130 A HA 0.830 5.145 4.320 -0.009 0.000 0.301 130 A C -0.476 176.942 177.584 -0.275 0.000 1.041 130 A CA -0.533 51.322 52.037 -0.303 0.000 0.711 130 A CB 1.706 20.432 19.000 -0.455 0.000 1.240 130 A HN 0.991 nan 8.150 nan 0.000 0.420 131 S N 0.725 116.257 115.700 -0.280 0.000 2.532 131 S HA 0.608 5.073 4.470 -0.009 0.000 0.299 131 S C -0.607 173.837 174.600 -0.260 0.000 1.105 131 S CA -0.530 57.526 58.200 -0.241 0.000 1.018 131 S CB 1.648 64.749 63.200 -0.165 0.000 1.021 131 S HN 0.707 nan 8.310 nan 0.000 0.483 132 V N 3.432 123.179 119.914 -0.277 0.000 2.398 132 V HA 0.542 4.656 4.120 -0.009 0.000 0.286 132 V C -0.369 175.676 176.094 -0.083 0.000 1.026 132 V CA -0.627 61.575 62.300 -0.163 0.000 0.868 132 V CB 1.433 33.197 31.823 -0.099 0.000 0.982 132 V HN 0.685 nan 8.190 nan 0.000 0.443 133 V N 3.892 123.827 119.914 0.035 0.000 2.495 133 V HA 0.468 4.583 4.120 -0.009 0.000 0.298 133 V C -0.269 175.846 176.094 0.035 0.000 1.031 133 V CA -0.493 61.830 62.300 0.039 0.000 0.871 133 V CB 1.840 33.592 31.823 -0.120 0.000 0.988 133 V HN 1.008 nan 8.190 nan 0.000 0.432 134 c N 6.229 124.871 118.600 0.069 0.000 2.408 134 c HA 0.777 5.342 4.570 -0.009 0.000 0.321 134 c C -1.012 173.031 174.090 -0.079 0.000 1.245 134 c CA -0.551 55.739 56.329 -0.065 0.000 1.523 134 c CB 0.276 42.733 42.510 -0.089 0.000 2.178 134 c HN 0.676 nan 8.230 nan 0.000 0.488 135 F N 6.215 126.209 119.950 0.074 0.000 2.402 135 F HA 0.602 5.138 4.527 0.015 0.000 0.355 135 F C -0.019 175.772 175.800 -0.015 0.000 1.123 135 F CA -0.983 57.056 58.000 0.065 0.000 1.021 135 F CB 1.160 40.256 39.000 0.161 0.000 1.160 135 F HN 0.327 nan 8.300 nan 0.000 0.451 136 L N 4.764 126.067 121.223 0.134 0.000 2.272 136 L HA 0.502 4.837 4.340 -0.009 0.000 0.289 136 L C -0.354 176.613 176.870 0.162 0.000 1.032 136 L CA -0.285 54.541 54.840 -0.023 0.000 0.810 136 L CB 0.832 42.718 42.059 -0.288 0.000 1.205 136 L HN 0.459 nan 8.230 nan 0.000 0.422 137 N N 1.483 120.296 118.700 0.188 0.000 2.262 137 N HA 0.355 5.090 4.740 -0.009 0.000 0.295 137 N C -0.576 175.097 175.510 0.271 0.000 1.161 137 N CA -0.838 52.355 53.050 0.238 0.000 0.767 137 N CB 1.449 40.010 38.487 0.123 0.000 1.499 137 N HN 0.385 nan 8.380 nan 0.000 0.476 138 N N -0.020 118.808 118.700 0.213 0.000 2.705 138 N HA -0.208 4.527 4.740 -0.009 0.000 0.255 138 N C -1.205 174.432 175.510 0.213 0.000 1.008 138 N CA 0.730 53.860 53.050 0.134 0.000 0.742 138 N CB -1.392 37.147 38.487 0.085 0.000 0.906 138 N HN 0.426 nan 8.380 nan 0.000 0.541 139 F N -1.630 118.374 119.950 0.090 0.000 2.450 139 F HA 0.783 5.306 4.527 -0.008 0.000 0.328 139 F C -0.028 175.958 175.800 0.310 0.000 1.068 139 F CA -1.682 56.377 58.000 0.098 0.000 1.007 139 F CB 0.902 39.803 39.000 -0.165 0.000 1.251 139 F HN 0.057 nan 8.300 nan 0.000 0.492 140 Y N 2.287 122.827 120.300 0.399 0.000 2.399 140 Y HA 0.457 4.999 4.550 -0.013 0.000 0.327 140 Y C -2.959 173.211 175.900 0.449 0.000 1.111 140 Y CA -2.456 55.849 58.100 0.343 0.000 1.047 140 Y CB 2.259 40.809 38.460 0.151 0.000 1.259 140 Y HN 0.543 nan 8.280 nan 0.000 0.434 141 P HA 0.095 nan 4.420 nan 0.000 0.275 141 P C -0.259 177.095 177.300 0.091 0.000 1.266 141 P CA -0.167 62.636 63.100 -0.494 0.000 0.793 141 P CB 1.358 32.831 31.700 -0.379 0.000 1.074 142 K N -0.403 119.933 120.400 -0.107 0.000 2.504 142 K HA -0.037 4.278 4.320 -0.009 0.000 0.195 142 K C -0.120 176.589 176.600 0.182 0.000 1.036 142 K CA 0.376 56.600 56.287 -0.106 0.000 0.984 142 K CB -0.248 31.773 32.500 -0.799 0.000 0.788 142 K HN 0.343 nan 8.250 nan 0.000 0.488 143 D N 1.778 122.243 120.400 0.109 0.000 2.385 143 D HA 0.010 4.645 4.640 -0.009 0.000 0.260 143 D C -0.427 176.014 176.300 0.234 0.000 1.326 143 D CA 0.617 54.664 54.000 0.079 0.000 1.023 143 D CB 0.127 40.893 40.800 -0.056 0.000 1.083 143 D HN 0.269 nan 8.370 nan 0.000 0.517 144 I N 1.796 122.551 120.570 0.308 0.000 2.607 144 I HA 0.209 4.374 4.170 -0.009 0.000 0.290 144 I C -1.303 174.915 176.117 0.168 0.000 1.129 144 I CA -0.772 60.669 61.300 0.235 0.000 1.042 144 I CB 2.052 40.113 38.000 0.101 0.000 1.242 144 I HN -0.081 nan 8.210 nan 0.000 0.421 145 N N 6.050 124.790 118.700 0.068 0.000 2.392 145 N HA 0.541 5.276 4.740 -0.009 0.000 0.283 145 N C -1.636 173.852 175.510 -0.036 0.000 1.003 145 N CA -0.252 52.822 53.050 0.040 0.000 0.892 145 N CB 2.109 40.610 38.487 0.023 0.000 1.193 145 N HN 0.312 nan 8.380 nan 0.000 0.487 146 V N 3.228 123.112 119.914 -0.051 0.000 2.483 146 V HA 0.430 4.545 4.120 -0.009 0.000 0.297 146 V C -0.173 175.816 176.094 -0.175 0.000 1.027 146 V CA -0.805 61.400 62.300 -0.159 0.000 0.855 146 V CB 1.519 33.234 31.823 -0.180 0.000 0.995 146 V HN 0.600 nan 8.190 nan 0.000 0.424 147 K N 3.751 124.001 120.400 -0.250 0.000 2.378 147 K HA 0.544 4.858 4.320 -0.009 0.000 0.252 147 K C -1.753 174.641 176.600 -0.343 0.000 0.931 147 K CA -0.577 55.594 56.287 -0.193 0.000 0.794 147 K CB 1.678 34.126 32.500 -0.088 0.000 1.181 147 K HN 0.539 nan 8.250 nan 0.000 0.425 148 W N 3.448 124.746 121.300 -0.003 0.000 2.361 148 W HA 0.395 5.047 4.660 -0.013 0.000 0.309 148 W C -0.264 176.241 176.519 -0.023 0.000 1.122 148 W CA -0.495 56.850 57.345 -0.000 0.000 1.208 148 W CB 1.333 30.803 29.460 0.017 0.000 1.246 148 W HN 0.240 nan 8.180 nan 0.000 0.490 149 K N 4.708 125.213 120.400 0.175 0.000 2.483 149 K HA 0.426 4.741 4.320 -0.009 0.000 0.256 149 K C -0.700 175.906 176.600 0.010 0.000 0.961 149 K CA -0.636 55.686 56.287 0.058 0.000 0.873 149 K CB 1.360 33.852 32.500 -0.012 0.000 1.107 149 K HN 0.367 nan 8.250 nan 0.000 0.432 150 I N 3.449 123.976 120.570 -0.071 0.000 2.312 150 I HA 0.037 4.201 4.170 -0.009 0.000 0.291 150 I C -0.400 175.548 176.117 -0.281 0.000 1.031 150 I CA -0.202 60.921 61.300 -0.295 0.000 1.293 150 I CB 0.808 38.583 38.000 -0.374 0.000 1.403 150 I HN 0.678 nan 8.210 nan 0.000 0.484 151 D N 5.585 125.784 120.400 -0.334 0.000 2.699 151 D HA -0.177 4.458 4.640 -0.009 0.000 0.239 151 D C 1.160 177.387 176.300 -0.122 0.000 1.136 151 D CA 1.561 55.442 54.000 -0.198 0.000 0.668 151 D CB -1.025 39.726 40.800 -0.081 0.000 1.060 151 D HN 1.078 nan 8.370 nan 0.000 0.429 152 G N -1.582 107.146 108.800 -0.119 0.000 2.196 152 G HA2 -0.343 3.612 3.960 -0.009 0.000 0.268 152 G HA3 -0.343 3.612 3.960 -0.009 0.000 0.268 152 G C 0.586 175.453 174.900 -0.054 0.000 0.975 152 G CA 0.853 45.907 45.100 -0.075 0.000 0.648 152 G HN 0.640 nan 8.290 nan 0.000 0.538 153 S N -0.810 114.856 115.700 -0.058 0.000 2.726 153 S HA 0.671 5.136 4.470 -0.009 0.000 0.308 153 S C -0.302 174.283 174.600 -0.025 0.000 1.115 153 S CA -0.654 57.525 58.200 -0.036 0.000 0.965 153 S CB 2.305 65.485 63.200 -0.032 0.000 1.145 153 S HN 0.401 nan 8.310 nan 0.000 0.532 154 E N 0.999 121.196 120.200 -0.005 0.000 2.221 154 E HA 0.479 4.824 4.350 -0.009 0.000 0.268 154 E C -1.035 175.581 176.600 0.027 0.000 0.933 154 E CA -0.569 55.846 56.400 0.025 0.000 0.809 154 E CB 1.527 31.244 29.700 0.027 0.000 1.190 154 E HN 0.529 nan 8.360 nan 0.000 0.406 155 R N 2.652 123.187 120.500 0.058 0.000 2.564 155 R HA 0.107 4.442 4.340 -0.009 0.000 0.284 155 R C -0.243 176.105 176.300 0.080 0.000 1.031 155 R CA -0.235 55.891 56.100 0.042 0.000 0.904 155 R CB 1.346 31.649 30.300 0.006 0.000 1.199 155 R HN 0.485 nan 8.270 nan 0.000 0.443 156 Q N 1.887 121.724 119.800 0.062 0.000 2.378 156 Q HA 0.235 4.570 4.340 -0.009 0.000 0.216 156 Q C -0.547 175.488 176.000 0.058 0.000 0.892 156 Q CA 0.430 56.281 55.803 0.079 0.000 0.931 156 Q CB 0.504 29.281 28.738 0.064 0.000 1.086 156 Q HN 0.467 nan 8.270 nan 0.000 0.528 157 N N -0.444 118.273 118.700 0.028 0.000 2.443 157 N HA 0.410 5.145 4.740 -0.009 0.000 0.295 157 N C -0.027 175.475 175.510 -0.014 0.000 1.076 157 N CA 0.837 53.895 53.050 0.014 0.000 0.919 157 N CB 1.421 39.914 38.487 0.011 0.000 1.176 157 N HN 0.362 nan 8.380 nan 0.000 0.487 158 G N 0.906 109.696 108.800 -0.016 0.000 2.176 158 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.232 158 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.232 158 G C -0.042 174.812 174.900 -0.077 0.000 0.986 158 G CA 0.154 45.225 45.100 -0.049 0.000 0.643 158 G HN 0.487 nan 8.290 nan 0.000 0.522 159 V N 0.695 120.589 119.914 -0.032 0.000 2.881 159 V HA 0.716 4.831 4.120 -0.009 0.000 0.303 159 V C 0.469 176.598 176.094 0.058 0.000 1.070 159 V CA -0.009 62.298 62.300 0.011 0.000 1.074 159 V CB 1.710 33.634 31.823 0.167 0.000 1.012 159 V HN 0.587 nan 8.190 nan 0.000 0.482 160 L N 4.134 125.410 121.223 0.088 0.000 2.464 160 L HA 0.643 4.978 4.340 -0.009 0.000 0.266 160 L C -0.662 176.276 176.870 0.114 0.000 0.965 160 L CA -0.064 54.830 54.840 0.089 0.000 0.833 160 L CB 2.091 44.182 42.059 0.053 0.000 1.296 160 L HN 0.629 nan 8.230 nan 0.000 0.405 161 N N 2.103 120.874 118.700 0.118 0.000 2.402 161 N HA 0.739 5.474 4.740 -0.009 0.000 0.294 161 N C -1.533 174.039 175.510 0.104 0.000 1.203 161 N CA -0.607 52.489 53.050 0.077 0.000 0.838 161 N CB 2.157 40.725 38.487 0.134 0.000 1.306 161 N HN 0.523 nan 8.380 nan 0.000 0.510 162 S N -0.201 115.510 115.700 0.018 0.000 2.542 162 S HA 0.501 4.965 4.470 -0.009 0.000 0.276 162 S C -2.106 172.520 174.600 0.043 0.000 1.148 162 S CA -0.703 57.578 58.200 0.135 0.000 0.886 162 S CB 0.734 63.997 63.200 0.106 0.000 1.109 162 S HN 0.433 nan 8.310 nan 0.000 0.458 163 W N 2.527 123.896 121.300 0.113 0.000 2.844 163 W HA 0.476 5.126 4.660 -0.016 0.000 0.340 163 W C -0.395 176.192 176.519 0.114 0.000 1.093 163 W CA -0.486 56.934 57.345 0.125 0.000 1.212 163 W CB 2.212 31.722 29.460 0.083 0.000 1.422 163 W HN 0.669 nan 8.180 nan 0.000 0.515 164 T N 1.336 116.113 114.554 0.371 0.000 2.943 164 T HA 0.233 4.578 4.350 -0.009 0.000 0.284 164 T C 0.158 175.080 174.700 0.371 0.000 1.015 164 T CA -0.703 61.554 62.100 0.262 0.000 1.042 164 T CB 1.862 70.817 68.868 0.146 0.000 1.055 164 T HN 0.193 nan 8.240 nan 0.000 0.500 165 D N 0.698 121.251 120.400 0.256 0.000 2.376 165 D HA 0.095 4.729 4.640 -0.009 0.000 0.268 165 D C 0.556 176.918 176.300 0.103 0.000 1.252 165 D CA -0.330 53.839 54.000 0.281 0.000 1.041 165 D CB 0.465 41.358 40.800 0.156 0.000 1.109 165 D HN 0.463 nan 8.370 nan 0.000 0.552 166 Q N 0.494 120.245 119.800 -0.081 0.000 2.364 166 Q HA 0.021 4.356 4.340 -0.009 0.000 0.267 166 Q C -0.674 175.221 176.000 -0.176 0.000 0.999 166 Q CA 0.125 55.718 55.803 -0.351 0.000 0.886 166 Q CB 0.560 29.141 28.738 -0.261 0.000 1.243 166 Q HN 0.232 nan 8.270 nan 0.000 0.415 167 D N 0.687 120.966 120.400 -0.201 0.000 2.346 167 D HA -0.002 4.633 4.640 -0.009 0.000 0.260 167 D C -0.494 175.753 176.300 -0.089 0.000 1.252 167 D CA 0.153 54.086 54.000 -0.111 0.000 0.895 167 D CB 0.562 41.300 40.800 -0.102 0.000 1.097 167 D HN 0.256 nan 8.370 nan 0.000 0.489 168 S N 4.066 119.731 115.700 -0.058 0.000 3.988 168 S HA 0.067 4.532 4.470 -0.009 0.000 0.180 168 S C 0.774 175.350 174.600 -0.039 0.000 1.242 168 S CA -0.179 57.995 58.200 -0.043 0.000 0.947 168 S CB 0.022 63.206 63.200 -0.025 0.000 1.519 168 S HN 0.542 nan 8.310 nan 0.000 0.439 169 K N 1.669 122.040 120.400 -0.049 0.000 3.172 169 K HA 0.018 4.333 4.320 -0.009 0.000 0.237 169 K C -0.735 175.835 176.600 -0.051 0.000 2.324 169 K CA 1.064 57.327 56.287 -0.041 0.000 1.521 169 K CB -0.319 32.160 32.500 -0.034 0.000 2.603 169 K HN 0.329 nan 8.250 nan 0.000 0.537 170 D N -0.430 119.933 120.400 -0.062 0.000 2.563 170 D HA 0.316 4.951 4.640 -0.009 0.000 0.237 170 D C -0.645 175.593 176.300 -0.102 0.000 1.282 170 D CA 0.282 54.241 54.000 -0.068 0.000 0.816 170 D CB 0.888 41.662 40.800 -0.043 0.000 1.066 170 D HN 0.113 nan 8.370 nan 0.000 0.501 171 S N -0.015 115.606 115.700 -0.130 0.000 3.477 171 S HA -0.200 4.264 4.470 -0.009 0.000 0.357 171 S C 0.320 174.788 174.600 -0.219 0.000 1.083 171 S CA 1.194 59.279 58.200 -0.193 0.000 1.042 171 S CB -2.194 60.885 63.200 -0.203 0.000 0.911 171 S HN 0.752 nan 8.310 nan 0.000 0.490 172 T N -0.916 113.525 114.554 -0.187 0.000 2.888 172 T HA 0.707 5.052 4.350 -0.009 0.000 0.284 172 T C -0.262 174.245 174.700 -0.322 0.000 1.017 172 T CA -0.771 61.232 62.100 -0.162 0.000 1.022 172 T CB 1.004 69.860 68.868 -0.020 0.000 1.013 172 T HN 0.127 nan 8.240 nan 0.000 0.465 173 Y N 0.647 120.762 120.300 -0.308 0.000 2.316 173 Y HA 0.585 5.128 4.550 -0.013 0.000 0.324 173 Y C 1.022 176.613 175.900 -0.516 0.000 1.267 173 Y CA -0.437 57.417 58.100 -0.411 0.000 1.311 173 Y CB 1.390 39.554 38.460 -0.494 0.000 1.267 173 Y HN 0.737 nan 8.280 nan 0.000 0.516 174 S N 2.479 118.203 115.700 0.040 0.000 2.599 174 S HA 0.705 5.169 4.470 -0.009 0.000 0.287 174 S C -1.222 173.469 174.600 0.152 0.000 1.105 174 S CA -0.943 57.366 58.200 0.181 0.000 0.899 174 S CB 1.939 65.184 63.200 0.075 0.000 1.100 174 S HN 0.595 nan 8.310 nan 0.000 0.482 175 M N 2.643 122.310 119.600 0.112 0.000 2.365 175 M HA 0.360 4.835 4.480 -0.009 0.000 0.287 175 M C -1.638 174.660 176.300 -0.003 0.000 1.154 175 M CA -0.394 54.810 55.300 -0.159 0.000 0.941 175 M CB 2.113 34.470 32.600 -0.404 0.000 1.704 175 M HN 0.782 nan 8.290 nan 0.000 0.479 176 S N 2.320 118.030 115.700 0.018 0.000 2.530 176 S HA 0.580 5.044 4.470 -0.009 0.000 0.322 176 S C -0.720 173.926 174.600 0.076 0.000 1.085 176 S CA -0.572 57.741 58.200 0.188 0.000 1.096 176 S CB 1.739 65.152 63.200 0.356 0.000 0.988 176 S HN 0.622 nan 8.310 nan 0.000 0.466 177 S N 2.586 118.345 115.700 0.098 0.000 2.541 177 S HA 0.735 5.200 4.470 -0.009 0.000 0.283 177 S C -0.374 174.447 174.600 0.369 0.000 1.196 177 S CA -0.229 58.097 58.200 0.211 0.000 1.062 177 S CB 0.854 64.159 63.200 0.174 0.000 1.009 177 S HN 0.852 nan 8.310 nan 0.000 0.502 178 T N 3.849 118.574 114.554 0.285 0.000 2.906 178 T HA 0.594 4.939 4.350 -0.009 0.000 0.295 178 T C -1.562 172.990 174.700 -0.246 0.000 1.061 178 T CA -0.469 61.670 62.100 0.065 0.000 1.000 178 T CB 1.414 70.290 68.868 0.013 0.000 1.103 178 T HN 0.497 nan 8.240 nan 0.000 0.486 179 L N 2.341 123.194 121.223 -0.616 0.000 2.376 179 L HA 0.656 4.991 4.340 -0.009 0.000 0.275 179 L C -0.770 175.864 176.870 -0.395 0.000 0.987 179 L CA 0.000 54.425 54.840 -0.692 0.000 0.828 179 L CB 1.902 43.201 42.059 -1.267 0.000 1.249 179 L HN 0.630 nan 8.230 nan 0.000 0.409 180 T N 6.282 120.690 114.554 -0.243 0.000 2.842 180 T HA 0.588 4.932 4.350 -0.009 0.000 0.308 180 T C -0.160 174.467 174.700 -0.121 0.000 1.041 180 T CA -0.241 61.757 62.100 -0.171 0.000 0.964 180 T CB 0.399 69.195 68.868 -0.120 0.000 0.972 180 T HN 0.377 nan 8.240 nan 0.000 0.460 181 L N 2.534 123.687 121.223 -0.117 0.000 2.416 181 L HA 0.559 4.893 4.340 -0.009 0.000 0.262 181 L C 1.326 178.174 176.870 -0.036 0.000 1.093 181 L CA -0.902 53.912 54.840 -0.044 0.000 0.801 181 L CB 0.612 42.681 42.059 0.017 0.000 1.191 181 L HN 0.559 nan 8.230 nan 0.000 0.459 182 T N -2.492 112.067 114.554 0.009 0.000 2.754 182 T HA 0.143 4.488 4.350 -0.009 0.000 0.286 182 T C 0.865 175.590 174.700 0.041 0.000 0.997 182 T CA -0.698 61.410 62.100 0.014 0.000 0.982 182 T CB 1.110 69.994 68.868 0.028 0.000 1.027 182 T HN 0.611 nan 8.240 nan 0.000 0.529 183 K N 0.374 120.797 120.400 0.038 0.000 1.984 183 K HA -0.203 4.112 4.320 -0.009 0.000 0.209 183 K C 2.069 178.750 176.600 0.135 0.000 1.046 183 K CA 1.647 57.981 56.287 0.077 0.000 0.934 183 K CB -0.460 32.068 32.500 0.046 0.000 0.717 183 K HN 0.791 nan 8.250 nan 0.000 0.438 184 D N 0.829 121.283 120.400 0.090 0.000 2.200 184 D HA -0.286 4.349 4.640 -0.009 0.000 0.192 184 D C 1.644 178.009 176.300 0.108 0.000 1.008 184 D CA 1.779 55.828 54.000 0.080 0.000 0.872 184 D CB -0.033 40.799 40.800 0.052 0.000 0.923 184 D HN 0.499 nan 8.370 nan 0.000 0.447 185 E N -1.660 118.627 120.200 0.144 0.000 2.285 185 E HA -0.165 4.180 4.350 -0.009 0.000 0.194 185 E C 1.993 178.798 176.600 0.342 0.000 0.997 185 E CA 0.138 56.660 56.400 0.203 0.000 0.845 185 E CB -0.174 29.625 29.700 0.165 0.000 0.782 185 E HN 0.407 nan 8.360 nan 0.000 0.491 186 Y N 1.499 121.899 120.300 0.166 0.000 2.243 186 Y HA -0.008 4.538 4.550 -0.007 0.000 0.293 186 Y C 1.738 177.762 175.900 0.207 0.000 1.124 186 Y CA 1.623 59.848 58.100 0.208 0.000 1.159 186 Y CB 0.053 38.542 38.460 0.048 0.000 1.008 186 Y HN -0.001 nan 8.280 nan 0.000 0.527 187 E N 0.042 120.330 120.200 0.146 0.000 2.209 187 E HA -0.239 4.106 4.350 -0.009 0.000 0.196 187 E C 2.009 178.585 176.600 -0.040 0.000 0.993 187 E CA 0.953 57.369 56.400 0.027 0.000 0.819 187 E CB -0.164 29.572 29.700 0.060 0.000 0.745 187 E HN 0.310 nan 8.360 nan 0.000 0.477 188 R N 0.246 120.725 120.500 -0.034 0.000 2.323 188 R HA -0.002 4.332 4.340 -0.009 0.000 0.198 188 R C -0.502 175.544 176.300 -0.423 0.000 0.988 188 R CA 0.500 56.483 56.100 -0.195 0.000 1.041 188 R CB 0.113 30.310 30.300 -0.172 0.000 0.926 188 R HN 0.175 nan 8.270 nan 0.000 0.476 189 H N -2.033 117.004 119.070 -0.055 0.000 2.974 189 H HA 0.193 4.744 4.556 -0.008 0.000 0.366 189 H C -0.237 174.991 175.328 -0.167 0.000 1.155 189 H CA -0.728 55.246 56.048 -0.123 0.000 1.186 189 H CB 1.738 31.411 29.762 -0.150 0.000 1.799 189 H HN -0.123 nan 8.280 nan 0.000 0.541 190 N N 0.928 119.566 118.700 -0.104 0.000 2.508 190 N HA -0.027 4.708 4.740 -0.009 0.000 0.186 190 N C 0.056 175.401 175.510 -0.275 0.000 1.034 190 N CA 0.482 53.449 53.050 -0.137 0.000 0.885 190 N CB 0.546 38.972 38.487 -0.102 0.000 1.135 190 N HN 0.545 nan 8.380 nan 0.000 0.435 191 S N -0.510 114.951 115.700 -0.398 0.000 2.578 191 S HA 0.476 4.941 4.470 -0.009 0.000 0.283 191 S C -1.156 173.004 174.600 -0.734 0.000 1.195 191 S CA -0.551 57.397 58.200 -0.420 0.000 1.050 191 S CB 1.207 64.257 63.200 -0.250 0.000 1.012 191 S HN 0.178 nan 8.310 nan 0.000 0.511 192 Y N 0.230 120.283 120.300 -0.411 0.000 2.346 192 Y HA 0.510 5.056 4.550 -0.008 0.000 0.332 192 Y C 0.173 176.027 175.900 -0.077 0.000 0.985 192 Y CA -0.570 57.401 58.100 -0.214 0.000 1.112 192 Y CB 2.548 40.836 38.460 -0.286 0.000 1.170 192 Y HN 0.775 nan 8.280 nan 0.000 0.447 193 T N 2.132 116.778 114.554 0.153 0.000 2.893 193 T HA 0.508 4.853 4.350 -0.009 0.000 0.291 193 T C -1.405 173.263 174.700 -0.054 0.000 1.028 193 T CA -0.655 61.479 62.100 0.055 0.000 0.995 193 T CB 1.640 70.489 68.868 -0.032 0.000 1.051 193 T HN 0.711 nan 8.240 nan 0.000 0.470 194 c N 3.857 122.290 118.600 -0.278 0.000 2.431 194 c HA 0.756 5.320 4.570 -0.009 0.000 0.321 194 c C -1.266 172.597 174.090 -0.378 0.000 1.202 194 c CA -0.445 55.484 56.329 -0.666 0.000 1.398 194 c CB -0.084 41.894 42.510 -0.888 0.000 2.047 194 c HN 1.043 nan 8.230 nan 0.000 0.465 195 E N 4.546 124.533 120.200 -0.355 0.000 2.263 195 E HA 0.678 5.023 4.350 -0.009 0.000 0.268 195 E C -1.100 175.374 176.600 -0.210 0.000 0.884 195 E CA -0.613 55.652 56.400 -0.225 0.000 0.766 195 E CB 1.849 31.456 29.700 -0.155 0.000 1.196 195 E HN 0.835 nan 8.360 nan 0.000 0.416 196 A N 2.846 125.557 122.820 -0.181 0.000 2.271 196 A HA 0.561 4.876 4.320 -0.009 0.000 0.317 196 A C -0.321 177.209 177.584 -0.090 0.000 1.245 196 A CA -0.626 51.315 52.037 -0.161 0.000 0.857 196 A CB 0.972 19.837 19.000 -0.225 0.000 1.175 196 A HN 0.596 nan 8.150 nan 0.000 0.512 197 T N 2.332 116.857 114.554 -0.048 0.000 2.771 197 T HA 0.577 4.922 4.350 -0.009 0.000 0.281 197 T C -0.508 174.230 174.700 0.064 0.000 0.982 197 T CA -0.283 61.817 62.100 0.001 0.000 0.978 197 T CB 0.735 69.599 68.868 -0.007 0.000 0.930 197 T HN 0.740 nan 8.240 nan 0.000 0.447 198 H N 1.654 120.697 119.070 -0.044 0.000 2.930 198 H HA 0.305 4.857 4.556 -0.008 0.000 0.371 198 H C -0.806 174.526 175.328 0.007 0.000 1.169 198 H CA -0.814 55.220 56.048 -0.023 0.000 1.157 198 H CB 1.678 31.407 29.762 -0.055 0.000 1.789 198 H HN 0.467 nan 8.280 nan 0.000 0.547 199 K N 3.314 123.512 120.400 -0.337 0.000 2.062 199 K HA 0.069 4.383 4.320 -0.009 0.000 0.251 199 K C -0.378 176.103 176.600 -0.199 0.000 1.113 199 K CA 1.031 57.175 56.287 -0.239 0.000 1.096 199 K CB -0.033 32.328 32.500 -0.232 0.000 1.099 199 K HN 0.791 nan 8.250 nan 0.000 0.350 200 T N -1.847 112.712 114.554 0.007 0.000 3.792 200 T HA -0.115 4.230 4.350 -0.009 0.000 0.211 200 T C -0.142 174.617 174.700 0.098 0.000 0.573 200 T CA -0.555 61.610 62.100 0.108 0.000 1.026 200 T CB -0.309 68.713 68.868 0.257 0.000 0.714 200 T HN 0.306 nan 8.240 nan 0.000 0.326 201 S N 3.167 118.950 115.700 0.137 0.000 2.671 201 S HA 0.214 4.679 4.470 -0.009 0.000 0.331 201 S C 1.419 176.046 174.600 0.045 0.000 1.182 201 S CA 0.357 58.604 58.200 0.079 0.000 1.276 201 S CB 0.098 63.341 63.200 0.072 0.000 1.360 201 S HN 0.601 nan 8.310 nan 0.000 0.563 202 T N 1.980 116.553 114.554 0.031 0.000 2.653 202 T HA -0.120 4.225 4.350 -0.009 0.000 0.268 202 T C 0.872 175.577 174.700 0.008 0.000 1.035 202 T CA 1.178 63.288 62.100 0.017 0.000 1.154 202 T CB -0.172 68.705 68.868 0.015 0.000 0.862 202 T HN 0.576 nan 8.240 nan 0.000 0.441 203 S N 2.143 117.846 115.700 0.005 0.000 2.442 203 S HA 0.455 4.920 4.470 -0.009 0.000 0.297 203 S C -2.649 171.944 174.600 -0.012 0.000 1.131 203 S CA -1.423 56.774 58.200 -0.005 0.000 1.092 203 S CB 1.303 64.500 63.200 -0.006 0.000 0.998 203 S HN 0.092 nan 8.310 nan 0.000 0.478 204 P HA -0.044 nan 4.420 nan 0.000 0.259 204 P C -0.758 176.513 177.300 -0.048 0.000 1.155 204 P CA 0.567 63.643 63.100 -0.040 0.000 0.759 204 P CB 0.014 31.685 31.700 -0.048 0.000 0.753 205 I N 4.014 124.546 120.570 -0.063 0.000 2.260 205 I HA 0.047 4.211 4.170 -0.009 0.000 0.297 205 I C 0.208 176.267 176.117 -0.096 0.000 1.143 205 I CA -0.513 60.745 61.300 -0.070 0.000 1.271 205 I CB 0.330 38.282 38.000 -0.080 0.000 1.461 205 I HN 0.026 nan 8.210 nan 0.000 0.530 206 V N 7.717 127.584 119.914 -0.079 0.000 2.470 206 V HA 0.191 4.306 4.120 -0.009 0.000 0.276 206 V C 0.399 176.448 176.094 -0.075 0.000 1.040 206 V CA 0.019 62.269 62.300 -0.084 0.000 1.008 206 V CB 0.476 32.263 31.823 -0.060 0.000 0.990 206 V HN 0.607 nan 8.190 nan 0.000 0.477 207 K N 3.473 123.820 120.400 -0.088 0.000 2.469 207 K HA 0.789 5.104 4.320 -0.009 0.000 0.254 207 K C -0.696 175.895 176.600 -0.014 0.000 0.939 207 K CA -0.533 55.722 56.287 -0.053 0.000 0.812 207 K CB 2.568 35.022 32.500 -0.076 0.000 1.301 207 K HN 0.800 nan 8.250 nan 0.000 0.433 208 S N 0.631 116.363 115.700 0.053 0.000 2.757 208 S HA 0.785 5.250 4.470 -0.009 0.000 0.285 208 S C -1.246 173.512 174.600 0.263 0.000 1.196 208 S CA -0.956 57.321 58.200 0.128 0.000 0.856 208 S CB 1.128 64.338 63.200 0.017 0.000 1.212 208 S HN 0.637 nan 8.310 nan 0.000 0.516 209 F N -0.997 119.004 119.950 0.084 0.000 2.817 209 F HA 0.792 5.314 4.527 -0.008 0.000 0.317 209 F C -1.967 173.910 175.800 0.128 0.000 1.168 209 F CA -1.053 56.996 58.000 0.082 0.000 0.911 209 F CB 0.650 39.697 39.000 0.078 0.000 1.337 209 F HN 0.619 nan 8.300 nan 0.000 0.464 210 N N 0.713 119.392 118.700 -0.034 0.000 2.284 210 N HA 0.467 5.202 4.740 -0.009 0.000 0.300 210 N C -0.964 174.606 175.510 0.099 0.000 1.047 210 N CA -1.030 51.957 53.050 -0.105 0.000 0.821 210 N CB 2.150 40.626 38.487 -0.019 0.000 1.337 210 N HN 0.776 nan 8.380 nan 0.000 0.482 211 R N 0.000 120.529 120.500 0.049 0.000 2.786 211 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 211 R CA 0.000 56.198 56.100 0.163 0.000 0.921 211 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535