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 1n7m_1_H DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTSVGDRVS ITcKASQNVG TAVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 0.001 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.708 29.700 0.014 0.000 0.812 2 L N 1.677 122.892 121.223 -0.013 0.000 2.369 2 L HA 0.247 4.587 4.340 0.000 0.000 0.279 2 L C -0.413 176.446 176.870 -0.019 0.000 1.108 2 L CA -0.127 54.700 54.840 -0.022 0.000 0.852 2 L CB 1.170 43.201 42.059 -0.047 0.000 1.169 2 L HN 0.450 nan 8.230 nan 0.000 0.452 3 V N 5.364 125.276 119.914 -0.003 0.000 2.432 3 V HA 0.375 4.495 4.120 0.000 0.000 0.275 3 V C 0.347 176.446 176.094 0.008 0.000 1.043 3 V CA -0.624 61.681 62.300 0.008 0.000 0.925 3 V CB 1.408 33.243 31.823 0.020 0.000 0.985 3 V HN 0.557 nan 8.190 nan 0.000 0.466 4 M N 3.892 123.495 119.600 0.005 0.000 2.061 4 M HA 0.339 4.819 4.480 0.000 0.000 0.346 4 M C -0.059 176.267 176.300 0.044 0.000 1.112 4 M CA -0.137 55.166 55.300 0.005 0.000 1.021 4 M CB 0.907 33.478 32.600 -0.048 0.000 1.530 4 M HN 0.514 nan 8.290 nan 0.000 0.437 5 T N 3.489 118.080 114.554 0.061 0.000 2.733 5 T HA 0.339 4.689 4.350 0.000 0.000 0.294 5 T C 0.025 174.784 174.700 0.098 0.000 0.956 5 T CA -0.356 61.788 62.100 0.073 0.000 0.987 5 T CB 0.980 69.888 68.868 0.066 0.000 0.920 5 T HN 0.524 nan 8.240 nan 0.000 0.470 6 Q N 2.443 122.306 119.800 0.104 0.000 2.293 6 Q HA 0.536 4.876 4.340 0.000 0.000 0.261 6 Q C -0.965 175.098 176.000 0.104 0.000 0.960 6 Q CA -0.449 55.435 55.803 0.136 0.000 0.882 6 Q CB 1.007 29.839 28.738 0.157 0.000 1.275 6 Q HN 0.580 nan 8.270 nan 0.000 0.445 7 T N 5.169 119.794 114.554 0.117 0.000 2.909 7 T HA 0.544 4.894 4.350 0.000 0.000 0.299 7 T C -2.673 172.075 174.700 0.081 0.000 1.073 7 T CA -1.101 61.047 62.100 0.080 0.000 0.999 7 T CB 1.881 70.793 68.868 0.073 0.000 1.098 7 T HN 0.508 nan 8.240 nan 0.000 0.477 8 P HA 0.386 nan 4.420 nan 0.000 0.281 8 P C 0.479 177.774 177.300 -0.008 0.000 1.264 8 P CA -0.577 62.550 63.100 0.045 0.000 0.824 8 P CB 1.308 33.047 31.700 0.064 0.000 1.092 9 K N 0.175 120.546 120.400 -0.047 0.000 2.097 9 K HA 0.050 4.370 4.320 0.000 0.000 0.205 9 K C 0.249 176.505 176.600 -0.574 0.000 1.050 9 K CA 1.231 57.346 56.287 -0.288 0.000 0.938 9 K CB -0.261 32.093 32.500 -0.244 0.000 0.718 9 K HN 0.497 nan 8.250 nan 0.000 0.442 10 F N -0.919 119.052 119.950 0.035 0.000 2.588 10 F HA 0.411 4.938 4.527 0.000 0.000 0.310 10 F C -0.314 175.515 175.800 0.048 0.000 1.082 10 F CA -1.264 56.761 58.000 0.041 0.000 0.929 10 F CB 1.643 40.657 39.000 0.023 0.000 1.254 10 F HN -0.258 nan 8.300 nan 0.000 0.455 11 M N 2.069 121.821 119.600 0.254 0.000 2.234 11 M HA 0.464 4.944 4.480 0.000 0.000 0.267 11 M C -1.710 174.697 176.300 0.178 0.000 1.022 11 M CA -0.212 55.188 55.300 0.168 0.000 0.993 11 M CB 1.859 34.519 32.600 0.099 0.000 1.836 11 M HN 0.351 nan 8.290 nan 0.000 0.479 12 S N 2.344 118.150 115.700 0.178 0.000 2.541 12 S HA 0.933 5.403 4.470 0.000 0.000 0.283 12 S C -0.365 174.313 174.600 0.130 0.000 1.196 12 S CA -0.376 57.942 58.200 0.197 0.000 1.062 12 S CB 1.233 64.616 63.200 0.305 0.000 1.009 12 S HN 0.798 nan 8.310 nan 0.000 0.502 13 T N -0.599 114.015 114.554 0.100 0.000 2.841 13 T HA 0.726 5.076 4.350 0.000 0.000 0.296 13 T C -0.719 174.001 174.700 0.033 0.000 1.166 13 T CA -0.799 61.333 62.100 0.054 0.000 1.007 13 T CB 1.404 70.290 68.868 0.029 0.000 1.253 13 T HN 0.345 nan 8.240 nan 0.000 0.511 14 S N 0.337 116.044 115.700 0.011 0.000 2.568 14 S HA 0.625 5.095 4.470 0.000 0.000 0.302 14 S C -0.019 174.575 174.600 -0.009 0.000 1.082 14 S CA -0.806 57.392 58.200 -0.003 0.000 1.009 14 S CB 1.571 64.766 63.200 -0.009 0.000 1.069 14 S HN 0.775 nan 8.310 nan 0.000 0.500 15 V N 2.445 122.353 119.914 -0.011 0.000 2.644 15 V HA 0.274 4.394 4.120 0.000 0.000 0.305 15 V C 1.535 177.615 176.094 -0.023 0.000 1.053 15 V CA 1.886 64.177 62.300 -0.015 0.000 1.186 15 V CB -0.166 31.651 31.823 -0.011 0.000 0.895 15 V HN 1.333 nan 8.190 nan 0.000 0.490 16 G N 3.593 112.373 108.800 -0.034 0.000 2.213 16 G HA2 -0.191 3.769 3.960 0.000 0.000 0.236 16 G HA3 -0.191 3.769 3.960 0.000 0.000 0.236 16 G C -0.002 174.869 174.900 -0.048 0.000 0.991 16 G CA 0.095 45.170 45.100 -0.041 0.000 0.629 16 G HN 0.678 nan 8.290 nan 0.000 0.517 17 D N 0.393 120.767 120.400 -0.044 0.000 2.371 17 D HA 0.470 5.110 4.640 0.000 0.000 0.242 17 D C 0.884 177.141 176.300 -0.071 0.000 1.218 17 D CA -0.020 53.953 54.000 -0.046 0.000 0.945 17 D CB 0.409 41.191 40.800 -0.030 0.000 1.137 17 D HN 0.165 nan 8.370 nan 0.000 0.464 18 R N 0.382 120.839 120.500 -0.070 0.000 2.312 18 R HA 0.438 4.778 4.340 0.000 0.000 0.311 18 R C -1.004 175.239 176.300 -0.096 0.000 1.004 18 R CA -0.659 55.384 56.100 -0.096 0.000 0.902 18 R CB 1.293 31.544 30.300 -0.081 0.000 1.073 18 R HN 0.158 nan 8.270 nan 0.000 0.457 19 V N 1.812 121.644 119.914 -0.137 0.000 2.459 19 V HA 0.285 4.405 4.120 0.000 0.000 0.295 19 V C 0.027 176.025 176.094 -0.161 0.000 1.029 19 V CA -0.492 61.726 62.300 -0.137 0.000 0.874 19 V CB 1.815 33.532 31.823 -0.176 0.000 0.985 19 V HN 0.692 nan 8.190 nan 0.000 0.438 20 S N 5.467 121.094 115.700 -0.121 0.000 2.605 20 S HA 0.752 5.222 4.470 0.000 0.000 0.308 20 S C -0.903 173.635 174.600 -0.103 0.000 1.113 20 S CA -0.467 57.660 58.200 -0.123 0.000 1.049 20 S CB 0.514 63.668 63.200 -0.077 0.000 1.001 20 S HN 0.539 nan 8.310 nan 0.000 0.480 21 I N 3.755 124.232 120.570 -0.155 0.000 2.474 21 I HA 0.413 4.583 4.170 0.000 0.000 0.294 21 I C -0.154 175.983 176.117 0.032 0.000 1.005 21 I CA -0.535 60.721 61.300 -0.074 0.000 1.113 21 I CB 2.498 40.416 38.000 -0.136 0.000 1.289 21 I HN 0.432 nan 8.210 nan 0.000 0.436 22 T N 3.954 118.615 114.554 0.178 0.000 2.856 22 T HA 0.451 4.801 4.350 0.000 0.000 0.283 22 T C -0.982 173.944 174.700 0.376 0.000 1.008 22 T CA -0.389 61.875 62.100 0.274 0.000 0.997 22 T CB 1.452 70.414 68.868 0.157 0.000 0.992 22 T HN 0.520 nan 8.240 nan 0.000 0.454 23 c N 3.735 122.595 118.600 0.433 0.000 2.397 23 c HA 0.580 5.150 4.570 0.000 0.000 0.325 23 c C -0.563 173.703 174.090 0.292 0.000 1.201 23 c CA -1.112 55.394 56.329 0.295 0.000 1.377 23 c CB 0.739 43.325 42.510 0.127 0.000 2.038 23 c HN 0.699 nan 8.230 nan 0.000 0.457 24 K N 2.543 123.058 120.400 0.191 0.000 2.244 24 K HA 0.713 5.033 4.320 0.000 0.000 0.260 24 K C -0.269 176.412 176.600 0.134 0.000 0.951 24 K CA -0.049 56.339 56.287 0.168 0.000 0.826 24 K CB 2.013 34.578 32.500 0.107 0.000 1.108 24 K HN 0.770 nan 8.250 nan 0.000 0.433 25 A N 1.386 124.302 122.820 0.159 0.000 2.310 25 A HA 0.272 4.592 4.320 0.000 0.000 0.299 25 A C 1.168 178.791 177.584 0.064 0.000 1.147 25 A CA -0.330 51.765 52.037 0.097 0.000 0.818 25 A CB 0.452 19.531 19.000 0.131 0.000 1.096 25 A HN 0.765 nan 8.150 nan 0.000 0.495 26 S N 1.210 116.931 115.700 0.036 0.000 2.474 26 S HA 0.015 4.485 4.470 0.000 0.000 0.235 26 S C 0.571 175.185 174.600 0.022 0.000 0.997 26 S CA 1.165 59.381 58.200 0.027 0.000 0.949 26 S CB -0.185 63.026 63.200 0.018 0.000 0.766 26 S HN 0.745 nan 8.310 nan 0.000 0.517 27 Q N 0.287 120.100 119.800 0.022 0.000 2.482 27 Q HA 0.451 4.791 4.340 0.000 0.000 0.286 27 Q C -1.212 174.804 176.000 0.027 0.000 1.007 27 Q CA -0.680 55.133 55.803 0.017 0.000 0.801 27 Q CB 1.072 29.812 28.738 0.004 0.000 1.455 27 Q HN 0.280 nan 8.270 nan 0.000 0.398 28 N N -0.067 118.646 118.700 0.023 0.000 2.359 28 N HA 0.050 4.790 4.740 0.000 0.000 0.261 28 N C -0.017 175.506 175.510 0.021 0.000 1.267 28 N CA 0.483 53.553 53.050 0.033 0.000 0.864 28 N CB 0.655 39.150 38.487 0.013 0.000 1.063 28 N HN 0.437 nan 8.380 nan 0.000 0.474 29 V N 1.243 121.191 119.914 0.058 0.000 3.078 29 V HA 0.542 4.662 4.120 0.000 0.000 0.344 29 V C 1.316 177.403 176.094 -0.011 0.000 1.409 29 V CA 0.131 62.415 62.300 -0.027 0.000 1.146 29 V CB -0.502 31.248 31.823 -0.121 0.000 1.126 29 V HN 0.878 nan 8.190 nan 0.000 0.513 30 G N 2.620 111.452 108.800 0.054 0.000 2.629 30 G HA2 -0.381 3.579 3.960 0.000 0.000 0.313 30 G HA3 -0.381 3.579 3.960 0.000 0.000 0.313 30 G C 0.791 175.776 174.900 0.141 0.000 1.217 30 G CA 1.654 46.783 45.100 0.048 0.000 0.994 30 G HN 1.592 nan 8.290 nan 0.000 0.549 31 T N -2.512 112.071 114.554 0.049 0.000 3.252 31 T HA 0.681 5.031 4.350 0.000 0.000 0.286 31 T C 0.708 175.338 174.700 -0.117 0.000 1.013 31 T CA 1.181 63.343 62.100 0.103 0.000 0.914 31 T CB 0.842 69.760 68.868 0.082 0.000 1.131 31 T HN 1.864 nan 8.240 nan 0.000 0.529 32 A N 1.477 124.083 122.820 -0.357 0.000 3.056 32 A HA 0.646 4.966 4.320 0.000 0.000 0.274 32 A C 0.116 177.075 177.584 -1.041 0.000 1.661 32 A CA -0.542 50.927 52.037 -0.947 0.000 1.363 32 A CB -0.637 17.752 19.000 -1.018 0.000 1.139 32 A HN 0.635 nan 8.150 nan 0.000 0.598 33 V N 0.835 120.408 119.914 -0.568 0.000 2.760 33 V HA 0.858 4.978 4.120 0.000 0.000 0.309 33 V C -0.297 175.745 176.094 -0.086 0.000 1.077 33 V CA -0.026 61.991 62.300 -0.472 0.000 0.910 33 V CB 1.823 33.062 31.823 -0.973 0.000 1.008 33 V HN 1.070 nan 8.190 nan 0.000 0.424 34 A N 5.213 127.974 122.820 -0.099 0.000 2.384 34 A HA 0.962 5.282 4.320 0.000 0.000 0.312 34 A C -1.769 175.619 177.584 -0.327 0.000 1.113 34 A CA -0.698 51.279 52.037 -0.100 0.000 0.779 34 A CB 1.456 20.379 19.000 -0.128 0.000 1.307 34 A HN 0.952 nan 8.150 nan 0.000 0.436 35 W N -0.266 120.916 121.300 -0.196 0.000 2.819 35 W HA 0.677 5.337 4.660 0.000 0.000 0.337 35 W C -1.300 175.068 176.519 -0.252 0.000 1.077 35 W CA 0.051 57.373 57.345 -0.037 0.000 1.226 35 W CB 1.749 31.254 29.460 0.075 0.000 1.419 35 W HN 0.631 nan 8.180 nan 0.000 0.502 36 Y N 0.776 121.360 120.300 0.473 0.000 2.576 36 Y HA 0.439 4.989 4.550 0.000 0.000 0.346 36 Y C -0.196 175.871 175.900 0.278 0.000 1.018 36 Y CA -1.479 56.807 58.100 0.310 0.000 1.050 36 Y CB 2.098 40.713 38.460 0.259 0.000 1.280 36 Y HN 0.314 nan 8.280 nan 0.000 0.474 37 Q N 1.954 121.897 119.800 0.239 0.000 2.342 37 Q HA 0.508 4.848 4.340 0.000 0.000 0.267 37 Q C -1.674 174.308 176.000 -0.030 0.000 1.038 37 Q CA -0.862 54.863 55.803 -0.130 0.000 0.832 37 Q CB 2.275 30.907 28.738 -0.176 0.000 1.323 37 Q HN 0.811 nan 8.270 nan 0.000 0.448 38 Q N 2.934 122.668 119.800 -0.110 0.000 2.271 38 Q HA 0.393 4.733 4.340 0.000 0.000 0.268 38 Q C -1.701 174.282 176.000 -0.028 0.000 1.021 38 Q CA -0.544 55.266 55.803 0.011 0.000 0.802 38 Q CB 1.829 30.662 28.738 0.159 0.000 1.282 38 Q HN 0.566 nan 8.270 nan 0.000 0.431 39 K N 3.272 123.668 120.400 -0.007 0.000 2.166 39 K HA 0.552 4.872 4.320 0.000 0.000 0.245 39 K C -2.559 174.053 176.600 0.021 0.000 0.967 39 K CA -2.079 54.212 56.287 0.006 0.000 0.863 39 K CB 1.297 33.804 32.500 0.012 0.000 1.107 39 K HN 0.409 nan 8.250 nan 0.000 0.436 40 P HA -0.086 nan 4.420 nan 0.000 0.261 40 P C 0.418 177.729 177.300 0.019 0.000 1.173 40 P CA 1.077 64.195 63.100 0.030 0.000 0.760 40 P CB 0.293 32.016 31.700 0.037 0.000 0.783 41 G N 1.477 110.284 108.800 0.012 0.000 2.168 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 41 G C 0.014 174.913 174.900 -0.002 0.000 0.977 41 G CA -0.029 45.074 45.100 0.004 0.000 0.659 41 G HN 0.588 nan 8.290 nan 0.000 0.533 42 Q N -0.361 119.438 119.800 -0.002 0.000 2.458 42 Q HA 0.653 4.993 4.340 0.000 0.000 0.282 42 Q C 0.389 176.377 176.000 -0.019 0.000 1.106 42 Q CA -0.235 55.565 55.803 -0.006 0.000 0.814 42 Q CB 1.877 30.618 28.738 0.005 0.000 1.425 42 Q HN 0.545 nan 8.270 nan 0.000 0.437 43 S N 0.325 116.010 115.700 -0.024 0.000 2.632 43 S HA 0.503 4.973 4.470 0.000 0.000 0.267 43 S C -2.396 172.187 174.600 -0.028 0.000 1.276 43 S CA -1.061 57.110 58.200 -0.048 0.000 0.998 43 S CB 0.442 63.614 63.200 -0.046 0.000 0.953 43 S HN 0.247 nan 8.310 nan 0.000 0.547 44 P HA 0.310 nan 4.420 nan 0.000 0.272 44 P C -0.886 176.473 177.300 0.098 0.000 1.230 44 P CA -0.338 62.772 63.100 0.016 0.000 0.788 44 P CB 0.338 31.962 31.700 -0.126 0.000 0.949 45 K N 1.244 121.751 120.400 0.178 0.000 2.345 45 K HA 0.403 4.723 4.320 0.000 0.000 0.255 45 K C -0.867 175.852 176.600 0.197 0.000 0.934 45 K CA -1.041 55.336 56.287 0.149 0.000 0.801 45 K CB 1.470 34.017 32.500 0.079 0.000 1.137 45 K HN 0.261 nan 8.250 nan 0.000 0.424 46 L N 4.544 125.815 121.223 0.081 0.000 2.410 46 L HA 0.094 4.434 4.340 0.000 0.000 0.273 46 L C 0.091 176.920 176.870 -0.068 0.000 1.144 46 L CA 0.650 55.389 54.840 -0.169 0.000 0.863 46 L CB 0.167 41.962 42.059 -0.440 0.000 1.140 46 L HN 0.767 nan 8.230 nan 0.000 0.463 47 L N 5.082 126.256 121.223 -0.082 0.000 2.435 47 L HA 0.359 4.699 4.340 0.000 0.000 0.195 47 L C 0.152 177.105 176.870 0.139 0.000 1.072 47 L CA 0.162 55.014 54.840 0.020 0.000 0.833 47 L CB 0.115 42.163 42.059 -0.019 0.000 1.081 47 L HN 0.465 nan 8.230 nan 0.000 0.485 48 I N -0.862 119.797 120.570 0.148 0.000 2.686 48 I HA 0.300 4.470 4.170 0.000 0.000 0.295 48 I C -1.301 174.960 176.117 0.241 0.000 1.114 48 I CA -0.908 60.529 61.300 0.229 0.000 1.038 48 I CB 2.382 40.549 38.000 0.278 0.000 1.238 48 I HN -0.042 nan 8.210 nan 0.000 0.420 49 Y N 1.154 121.509 120.300 0.091 0.000 2.634 49 Y HA 0.614 5.164 4.550 -0.000 0.000 0.340 49 Y C 0.486 176.484 175.900 0.164 0.000 1.058 49 Y CA -2.074 56.082 58.100 0.094 0.000 1.081 49 Y CB 1.120 39.590 38.460 0.016 0.000 1.295 49 Y HN 0.543 nan 8.280 nan 0.000 0.487 50 S N 0.061 115.921 115.700 0.267 0.000 3.581 50 S HA -0.098 4.372 4.470 0.000 0.000 0.354 50 S C 1.049 175.679 174.600 0.049 0.000 1.059 50 S CA 1.596 59.855 58.200 0.099 0.000 1.060 50 S CB -1.876 61.316 63.200 -0.013 0.000 0.908 50 S HN 2.230 nan 8.310 nan 0.000 0.475 51 A N -1.041 121.847 122.820 0.113 0.000 3.292 51 A HA -0.358 3.962 4.320 0.000 0.000 0.241 51 A C 1.632 179.349 177.584 0.221 0.000 0.569 51 A CA 2.558 54.735 52.037 0.233 0.000 1.149 51 A CB -2.272 16.921 19.000 0.322 0.000 1.321 51 A HN 2.102 nan 8.150 nan 0.000 0.679 52 S N -1.738 114.010 115.700 0.081 0.000 2.787 52 S HA 0.365 4.835 4.470 0.000 0.000 0.255 52 S C -0.129 174.443 174.600 -0.047 0.000 1.051 52 S CA 0.488 58.714 58.200 0.043 0.000 1.124 52 S CB -0.182 63.039 63.200 0.035 0.000 1.104 52 S HN 0.523 nan 8.310 nan 0.000 0.623 53 N N 3.282 121.864 118.700 -0.198 0.000 2.401 53 N HA 0.269 5.009 4.740 0.000 0.000 0.255 53 N C -0.425 174.970 175.510 -0.192 0.000 1.110 53 N CA -0.132 52.693 53.050 -0.376 0.000 0.949 53 N CB 0.698 38.542 38.487 -1.071 0.000 1.110 53 N HN 0.377 nan 8.380 nan 0.000 0.490 54 R N 2.831 123.330 120.500 -0.001 0.000 2.401 54 R HA 0.043 4.383 4.340 0.000 0.000 0.299 54 R C -0.549 175.908 176.300 0.261 0.000 1.064 54 R CA -0.359 55.820 56.100 0.131 0.000 1.000 54 R CB 0.193 30.556 30.300 0.104 0.000 0.973 54 R HN 0.443 nan 8.270 nan 0.000 0.438 55 Y N 3.448 123.876 120.300 0.213 0.000 2.480 55 Y HA 0.004 4.554 4.550 0.000 0.000 0.338 55 Y C -0.021 175.953 175.900 0.123 0.000 1.220 55 Y CA 0.288 58.526 58.100 0.230 0.000 1.430 55 Y CB 0.785 39.325 38.460 0.134 0.000 1.311 55 Y HN 0.634 nan 8.280 nan 0.000 0.575 56 T N 5.301 119.488 114.554 -0.612 0.000 2.849 56 T HA 0.288 4.638 4.350 0.000 0.000 0.289 56 T C 1.077 175.512 174.700 -0.441 0.000 1.010 56 T CA 1.682 63.477 62.100 -0.507 0.000 1.161 56 T CB -0.408 68.130 68.868 -0.551 0.000 0.989 56 T HN 1.161 nan 8.240 nan 0.000 0.523 57 G N 2.263 110.957 108.800 -0.176 0.000 2.241 57 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 57 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 57 G C 0.261 175.158 174.900 -0.005 0.000 0.998 57 G CA -0.101 44.949 45.100 -0.084 0.000 0.621 57 G HN 0.807 nan 8.290 nan 0.000 0.519 58 V N 3.028 122.953 119.914 0.018 0.000 2.555 58 V HA 0.388 4.508 4.120 0.000 0.000 0.286 58 V C -1.238 174.940 176.094 0.139 0.000 1.044 58 V CA -0.973 61.371 62.300 0.073 0.000 1.026 58 V CB 1.096 32.969 31.823 0.083 0.000 0.981 58 V HN 0.180 nan 8.190 nan 0.000 0.480 59 P HA 0.066 nan 4.420 nan 0.000 0.266 59 P C 0.282 177.730 177.300 0.247 0.000 1.195 59 P CA -0.061 63.189 63.100 0.251 0.000 0.768 59 P CB 0.449 32.352 31.700 0.339 0.000 0.838 60 D N 1.939 122.413 120.400 0.122 0.000 2.265 60 D HA -0.149 4.491 4.640 0.000 0.000 0.208 60 D C 1.716 178.037 176.300 0.035 0.000 0.977 60 D CA 1.013 55.058 54.000 0.075 0.000 0.871 60 D CB -0.141 40.678 40.800 0.033 0.000 0.925 60 D HN 0.378 nan 8.370 nan 0.000 0.485 61 R N -0.430 120.061 120.500 -0.014 0.000 2.139 61 R HA -0.096 4.244 4.340 0.000 0.000 0.243 61 R C 0.285 176.379 176.300 -0.342 0.000 1.145 61 R CA 0.542 56.506 56.100 -0.226 0.000 0.976 61 R CB -0.219 29.825 30.300 -0.427 0.000 0.866 61 R HN 0.195 nan 8.270 nan 0.000 0.449 62 F N 0.417 120.350 119.950 -0.029 0.000 2.411 62 F HA 0.209 4.736 4.527 -0.000 0.000 0.355 62 F C 0.223 175.987 175.800 -0.059 0.000 1.117 62 F CA -0.095 57.872 58.000 -0.056 0.000 1.139 62 F CB 1.702 40.698 39.000 -0.007 0.000 1.120 62 F HN -0.294 nan 8.300 nan 0.000 0.493 63 T N 2.304 116.876 114.554 0.030 0.000 2.879 63 T HA 0.587 4.937 4.350 0.000 0.000 0.290 63 T C 0.024 174.686 174.700 -0.062 0.000 0.993 63 T CA -0.907 61.191 62.100 -0.004 0.000 0.975 63 T CB 1.563 70.410 68.868 -0.034 0.000 0.981 63 T HN 0.784 nan 8.240 nan 0.000 0.439 64 G N 1.612 110.407 108.800 -0.008 0.000 2.371 64 G HA2 0.682 4.642 3.960 0.000 0.000 0.326 64 G HA3 0.682 4.642 3.960 0.000 0.000 0.326 64 G C -0.438 174.512 174.900 0.084 0.000 1.127 64 G CA -0.562 44.547 45.100 0.015 0.000 0.885 64 G HN 0.895 nan 8.290 nan 0.000 0.477 65 S N -0.232 115.547 115.700 0.132 0.000 2.705 65 S HA 0.944 5.414 4.470 0.000 0.000 0.280 65 S C 0.059 174.742 174.600 0.139 0.000 1.174 65 S CA 0.064 58.327 58.200 0.105 0.000 0.823 65 S CB 1.525 64.740 63.200 0.026 0.000 1.162 65 S HN 2.598 nan 8.310 nan 0.000 0.487 66 G N -0.055 108.750 108.800 0.007 0.000 2.655 66 G HA2 0.431 4.391 3.960 0.000 0.000 0.680 66 G HA3 0.431 4.391 3.960 0.000 0.000 0.680 66 G C -0.397 174.321 174.900 -0.304 0.000 1.302 66 G CA 0.194 45.179 45.100 -0.190 0.000 0.872 66 G HN 2.509 nan 8.290 nan 0.000 0.540 67 S N -1.623 113.671 115.700 -0.677 0.000 2.627 67 S HA 0.905 5.375 4.470 0.000 0.000 0.268 67 S C 1.279 175.549 174.600 -0.549 0.000 1.130 67 S CA 0.680 58.600 58.200 -0.467 0.000 0.819 67 S CB 1.160 64.279 63.200 -0.135 0.000 1.100 67 S HN 3.166 nan 8.310 nan 0.000 0.465 68 G N 1.470 110.190 108.800 -0.134 0.000 3.274 68 G HA2 -0.349 3.611 3.960 0.000 0.000 0.313 68 G HA3 -0.349 3.611 3.960 0.000 0.000 0.313 68 G C 0.876 175.811 174.900 0.057 0.000 1.295 68 G CA 1.702 46.779 45.100 -0.039 0.000 1.004 68 G HN 2.334 nan 8.290 nan 0.000 0.614 69 T N -2.546 111.963 114.554 -0.074 0.000 3.058 69 T HA 0.473 4.823 4.350 0.000 0.000 0.278 69 T C -0.069 174.639 174.700 0.014 0.000 0.974 69 T CA 1.163 63.307 62.100 0.074 0.000 0.893 69 T CB 0.929 69.820 68.868 0.039 0.000 1.138 69 T HN 0.687 nan 8.240 nan 0.000 0.529 70 D N 0.513 120.723 120.400 -0.316 0.000 2.505 70 D HA 0.545 5.185 4.640 0.000 0.000 0.250 70 D C -1.463 174.537 176.300 -0.500 0.000 1.164 70 D CA -0.703 53.166 54.000 -0.218 0.000 0.870 70 D CB 0.675 41.386 40.800 -0.147 0.000 1.160 70 D HN 0.144 nan 8.370 nan 0.000 0.549 71 F N 1.197 121.228 119.950 0.136 0.000 2.546 71 F HA 0.605 5.132 4.527 -0.000 0.000 0.320 71 F C 0.480 176.481 175.800 0.335 0.000 1.076 71 F CA -0.647 57.496 58.000 0.238 0.000 0.928 71 F CB 2.604 41.769 39.000 0.274 0.000 1.189 71 F HN -0.003 nan 8.300 nan 0.000 0.465 72 T N 3.128 117.939 114.554 0.429 0.000 2.886 72 T HA 0.549 4.899 4.350 0.000 0.000 0.292 72 T C -1.689 172.901 174.700 -0.183 0.000 1.012 72 T CA -0.486 61.702 62.100 0.148 0.000 0.982 72 T CB 1.830 70.714 68.868 0.027 0.000 1.018 72 T HN 0.437 nan 8.240 nan 0.000 0.451 73 L N 3.074 123.897 121.223 -0.668 0.000 2.305 73 L HA 0.700 5.040 4.340 0.000 0.000 0.284 73 L C -0.551 176.019 176.870 -0.500 0.000 1.013 73 L CA 0.130 54.382 54.840 -0.980 0.000 0.819 73 L CB 1.421 42.411 42.059 -1.781 0.000 1.227 73 L HN 0.642 nan 8.230 nan 0.000 0.417 74 T N 6.575 120.931 114.554 -0.331 0.000 2.792 74 T HA 0.589 4.939 4.350 0.000 0.000 0.280 74 T C -0.143 174.397 174.700 -0.268 0.000 0.990 74 T CA -0.093 61.859 62.100 -0.247 0.000 0.960 74 T CB 0.903 69.670 68.868 -0.168 0.000 0.939 74 T HN 0.433 nan 8.240 nan 0.000 0.439 75 I N 3.649 124.030 120.570 -0.314 0.000 2.405 75 I HA 0.261 4.431 4.170 0.000 0.000 0.280 75 I C 0.797 176.719 176.117 -0.326 0.000 1.027 75 I CA -0.660 60.375 61.300 -0.442 0.000 1.161 75 I CB 0.990 38.685 38.000 -0.509 0.000 1.300 75 I HN 0.639 nan 8.210 nan 0.000 0.463 76 S N 3.880 119.405 115.700 -0.291 0.000 2.632 76 S HA 0.238 4.708 4.470 0.000 0.000 0.267 76 S C 0.668 175.149 174.600 -0.198 0.000 1.276 76 S CA -0.586 57.496 58.200 -0.196 0.000 0.998 76 S CB 0.967 64.078 63.200 -0.148 0.000 0.953 76 S HN 0.748 nan 8.310 nan 0.000 0.547 77 N N 0.322 118.942 118.700 -0.133 0.000 2.698 77 N HA -0.186 4.554 4.740 0.000 0.000 0.258 77 N C -0.067 175.369 175.510 -0.122 0.000 0.978 77 N CA 0.410 53.395 53.050 -0.107 0.000 0.777 77 N CB -1.205 37.228 38.487 -0.090 0.000 0.907 77 N HN 0.785 nan 8.380 nan 0.000 0.543 78 M N 0.621 120.146 119.600 -0.125 0.000 2.255 78 M HA -0.083 4.397 4.480 0.000 0.000 0.356 78 M C -0.050 176.217 176.300 -0.054 0.000 1.338 78 M CA 0.989 56.222 55.300 -0.111 0.000 0.962 78 M CB 0.296 32.847 32.600 -0.082 0.000 1.877 78 M HN 0.303 nan 8.290 nan 0.000 0.463 79 Q N 2.542 122.326 119.800 -0.027 0.000 2.297 79 Q HA 0.319 4.659 4.340 0.000 0.000 0.269 79 Q C 1.105 177.132 176.000 0.044 0.000 1.051 79 Q CA 0.028 55.838 55.803 0.011 0.000 0.869 79 Q CB 1.427 30.181 28.738 0.026 0.000 1.346 79 Q HN 0.875 nan 8.270 nan 0.000 0.457 80 S N 0.117 115.842 115.700 0.041 0.000 2.399 80 S HA -0.180 4.290 4.470 0.000 0.000 0.231 80 S C 1.171 175.817 174.600 0.077 0.000 1.022 80 S CA 1.532 59.762 58.200 0.051 0.000 0.983 80 S CB -0.129 63.091 63.200 0.034 0.000 0.803 80 S HN 0.706 nan 8.310 nan 0.000 0.480 81 E N 1.504 121.756 120.200 0.086 0.000 2.472 81 E HA -0.129 4.221 4.350 0.000 0.000 0.200 81 E C 0.222 176.923 176.600 0.168 0.000 1.046 81 E CA 0.888 57.354 56.400 0.110 0.000 0.871 81 E CB -0.425 29.338 29.700 0.104 0.000 0.806 81 E HN 0.533 nan 8.360 nan 0.000 0.533 82 D N 1.029 121.547 120.400 0.197 0.000 2.349 82 D HA 0.108 4.748 4.640 0.000 0.000 0.215 82 D C 0.517 177.010 176.300 0.321 0.000 1.016 82 D CA 0.045 54.239 54.000 0.324 0.000 0.870 82 D CB 0.154 41.115 40.800 0.267 0.000 0.917 82 D HN 0.209 nan 8.370 nan 0.000 0.524 83 L N 1.194 122.538 121.223 0.201 0.000 2.500 83 L HA 0.313 4.653 4.340 0.000 0.000 0.272 83 L C 0.557 177.518 176.870 0.152 0.000 1.149 83 L CA 0.045 54.993 54.840 0.180 0.000 0.897 83 L CB 0.171 42.303 42.059 0.122 0.000 1.178 83 L HN -0.030 nan 8.230 nan 0.000 0.473 84 A N 3.171 126.084 122.820 0.155 0.000 2.375 84 A HA 0.477 4.797 4.320 0.000 0.000 0.299 84 A C -1.853 175.675 177.584 -0.093 0.000 1.044 84 A CA -0.813 51.217 52.037 -0.012 0.000 0.585 84 A CB 0.653 19.564 19.000 -0.148 0.000 1.438 84 A HN 0.452 nan 8.150 nan 0.000 0.574 85 D N -0.338 119.915 120.400 -0.245 0.000 2.193 85 D HA 0.682 5.322 4.640 0.000 0.000 0.249 85 D C -1.452 174.471 176.300 -0.628 0.000 1.034 85 D CA 0.738 54.548 54.000 -0.317 0.000 0.902 85 D CB 0.889 41.550 40.800 -0.232 0.000 1.182 85 D HN 0.343 nan 8.370 nan 0.000 0.436 86 Y N 0.565 120.677 120.300 -0.314 0.000 2.442 86 Y HA 0.534 5.084 4.550 0.000 0.000 0.344 86 Y C -0.640 175.114 175.900 -0.243 0.000 0.976 86 Y CA -0.864 57.194 58.100 -0.071 0.000 1.040 86 Y CB 1.439 39.956 38.460 0.095 0.000 1.228 86 Y HN 0.176 nan 8.280 nan 0.000 0.451 87 F N 1.613 121.856 119.950 0.489 0.000 2.578 87 F HA 0.622 5.149 4.527 0.000 0.000 0.311 87 F C -0.201 175.823 175.800 0.374 0.000 1.094 87 F CA -1.216 57.014 58.000 0.384 0.000 0.923 87 F CB 1.373 40.525 39.000 0.254 0.000 1.230 87 F HN 0.614 nan 8.300 nan 0.000 0.450 88 c N 1.209 119.908 118.600 0.165 0.000 2.401 88 c HA 0.911 5.481 4.570 0.000 0.000 0.356 88 c C -0.695 173.307 174.090 -0.147 0.000 1.192 88 c CA -0.496 55.522 56.329 -0.518 0.000 2.028 88 c CB 1.513 43.191 42.510 -1.387 0.000 2.344 88 c HN 0.950 nan 8.230 nan 0.000 0.525 89 Q N 1.008 120.632 119.800 -0.294 0.000 2.353 89 Q HA 0.510 4.850 4.340 0.000 0.000 0.275 89 Q C -1.633 174.167 176.000 -0.334 0.000 1.029 89 Q CA -0.166 55.430 55.803 -0.346 0.000 0.848 89 Q CB 2.105 30.560 28.738 -0.471 0.000 1.390 89 Q HN 0.930 nan 8.270 nan 0.000 0.401 90 Q N 1.811 121.401 119.800 -0.350 0.000 2.274 90 Q HA 0.400 4.740 4.340 0.000 0.000 0.260 90 Q C -1.199 174.673 176.000 -0.214 0.000 0.974 90 Q CA -0.343 55.254 55.803 -0.344 0.000 0.876 90 Q CB 0.857 29.387 28.738 -0.345 0.000 1.297 90 Q HN 0.686 nan 8.270 nan 0.000 0.446 91 Y N -0.088 120.031 120.300 -0.301 0.000 2.696 91 Y HA 0.497 5.047 4.550 0.000 0.000 0.255 91 Y C 0.888 176.611 175.900 -0.295 0.000 1.103 91 Y CA -0.461 57.458 58.100 -0.303 0.000 1.126 91 Y CB 0.112 38.430 38.460 -0.236 0.000 1.197 91 Y HN 0.642 nan 8.280 nan 0.000 0.574 92 S N 0.146 115.614 115.700 -0.387 0.000 2.425 92 S HA 0.221 4.691 4.470 0.000 0.000 0.225 92 S C 0.553 174.991 174.600 -0.269 0.000 1.024 92 S CA 0.839 58.849 58.200 -0.315 0.000 0.951 92 S CB -0.021 63.024 63.200 -0.259 0.000 0.796 92 S HN 0.403 nan 8.310 nan 0.000 0.498 93 S N -0.645 114.877 115.700 -0.295 0.000 2.588 93 S HA 0.614 5.084 4.470 0.000 0.000 0.275 93 S C -1.887 172.511 174.600 -0.336 0.000 1.130 93 S CA -0.628 57.407 58.200 -0.276 0.000 0.855 93 S CB 0.998 64.126 63.200 -0.121 0.000 1.116 93 S HN 0.337 nan 8.310 nan 0.000 0.472 94 Y N 2.446 122.734 120.300 -0.019 0.000 2.310 94 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 94 Y C -1.529 174.359 175.900 -0.019 0.000 1.151 94 Y CA -1.687 56.402 58.100 -0.019 0.000 1.195 94 Y CB 0.201 38.655 38.460 -0.011 0.000 1.210 94 Y HN 0.403 nan 8.280 nan 0.000 0.483 95 P HA 0.231 nan 4.420 nan 0.000 0.277 95 P C -0.910 176.417 177.300 0.045 0.000 1.240 95 P CA -0.412 62.783 63.100 0.158 0.000 0.798 95 P CB 1.135 32.891 31.700 0.093 0.000 0.979 96 L N 1.746 122.992 121.223 0.038 0.000 2.456 96 L HA 0.268 4.608 4.340 0.000 0.000 0.272 96 L C 1.078 177.862 176.870 -0.143 0.000 1.189 96 L CA 0.204 54.973 54.840 -0.118 0.000 0.846 96 L CB 0.139 42.118 42.059 -0.133 0.000 1.111 96 L HN 0.579 nan 8.230 nan 0.000 0.475 97 T N -1.022 113.388 114.554 -0.241 0.000 2.900 97 T HA 0.660 5.010 4.350 0.000 0.000 0.295 97 T C -0.699 173.818 174.700 -0.304 0.000 1.044 97 T CA -0.721 61.284 62.100 -0.159 0.000 0.995 97 T CB 1.494 70.324 68.868 -0.063 0.000 1.072 97 T HN 0.158 nan 8.240 nan 0.000 0.473 98 F N 0.436 120.345 119.950 -0.068 0.000 2.507 98 F HA 0.692 5.219 4.527 -0.000 0.000 0.327 98 F C 1.287 177.081 175.800 -0.010 0.000 1.068 98 F CA -0.644 57.318 58.000 -0.062 0.000 0.965 98 F CB 1.616 40.544 39.000 -0.121 0.000 1.192 98 F HN 0.996 nan 8.300 nan 0.000 0.476 99 G N 0.104 109.040 108.800 0.227 0.000 2.634 99 G HA2 0.367 4.328 3.960 0.000 0.000 0.255 99 G HA3 0.367 4.328 3.960 0.000 0.000 0.255 99 G C 0.951 176.023 174.900 0.286 0.000 1.205 99 G CA -0.269 44.942 45.100 0.184 0.000 0.884 99 G HN 0.939 nan 8.290 nan 0.000 0.549 100 G N -1.217 107.706 108.800 0.204 0.000 2.679 100 G HA2 0.465 4.425 3.960 0.000 0.000 0.212 100 G HA3 0.465 4.425 3.960 0.000 0.000 0.212 100 G C 1.011 176.051 174.900 0.232 0.000 1.137 100 G CA 0.953 46.172 45.100 0.199 0.000 0.787 100 G HN 1.967 nan 8.290 nan 0.000 0.534 101 G N -1.332 107.571 108.800 0.172 0.000 2.690 101 G HA2 0.336 4.296 3.960 0.000 0.000 0.686 101 G HA3 0.336 4.296 3.960 0.000 0.000 0.686 101 G C -0.282 174.466 174.900 -0.254 0.000 1.277 101 G CA -0.088 44.831 45.100 -0.302 0.000 0.799 101 G HN 1.426 nan 8.290 nan 0.000 0.613 102 T N -1.967 112.407 114.554 -0.301 0.000 2.928 102 T HA 0.691 5.041 4.350 0.000 0.000 0.296 102 T C -0.501 174.132 174.700 -0.112 0.000 1.000 102 T CA -0.603 61.403 62.100 -0.155 0.000 0.989 102 T CB 2.156 71.033 68.868 0.015 0.000 1.005 102 T HN 0.827 nan 8.240 nan 0.000 0.442 103 K N 3.208 123.532 120.400 -0.125 0.000 2.263 103 K HA 0.564 4.884 4.320 0.000 0.000 0.272 103 K C -0.854 175.859 176.600 0.189 0.000 1.033 103 K CA -0.751 55.565 56.287 0.048 0.000 0.884 103 K CB 0.962 33.530 32.500 0.113 0.000 1.107 103 K HN 0.576 nan 8.250 nan 0.000 0.460 104 V N 5.020 125.074 119.914 0.233 0.000 2.406 104 V HA 0.221 4.341 4.120 0.000 0.000 0.272 104 V C -0.080 176.145 176.094 0.219 0.000 1.043 104 V CA -0.309 62.127 62.300 0.228 0.000 0.915 104 V CB 1.006 32.987 31.823 0.262 0.000 0.988 104 V HN 0.864 nan 8.190 nan 0.000 0.466 105 E N 3.995 124.325 120.200 0.216 0.000 2.370 105 E HA 0.602 4.952 4.350 0.000 0.000 0.259 105 E C -1.069 175.631 176.600 0.167 0.000 0.947 105 E CA -1.137 55.391 56.400 0.213 0.000 0.809 105 E CB 2.378 32.257 29.700 0.298 0.000 1.300 105 E HN 0.463 nan 8.360 nan 0.000 0.419 106 I N 1.650 122.299 120.570 0.132 0.000 2.371 106 I HA 0.156 4.326 4.170 0.000 0.000 0.290 106 I C 0.340 176.484 176.117 0.045 0.000 1.028 106 I CA -0.293 61.041 61.300 0.057 0.000 1.345 106 I CB 0.485 38.476 38.000 -0.015 0.000 1.407 106 I HN 0.241 nan 8.210 nan 0.000 0.501 107 K N 7.652 128.067 120.400 0.025 0.000 2.185 107 K HA 0.543 4.863 4.320 0.000 0.000 0.271 107 K C -0.374 176.086 176.600 -0.234 0.000 1.013 107 K CA -0.398 55.886 56.287 -0.005 0.000 0.943 107 K CB 0.919 33.455 32.500 0.059 0.000 0.998 107 K HN 0.789 nan 8.250 nan 0.000 0.468 108 R N -0.255 119.951 120.500 -0.490 0.000 2.747 108 R HA 0.267 4.607 4.340 0.000 0.000 0.272 108 R C -1.123 174.988 176.300 -0.316 0.000 1.032 108 R CA -0.986 54.838 56.100 -0.460 0.000 0.896 108 R CB 0.254 30.189 30.300 -0.607 0.000 1.253 108 R HN 0.621 nan 8.270 nan 0.000 0.461 109 T N -0.803 113.663 114.554 -0.146 0.000 2.900 109 T HA 0.279 4.629 4.350 0.000 0.000 0.307 109 T C 0.657 175.447 174.700 0.150 0.000 1.065 109 T CA -0.763 61.347 62.100 0.017 0.000 1.105 109 T CB 0.903 69.781 68.868 0.017 0.000 0.979 109 T HN 0.333 nan 8.240 nan 0.000 0.544 110 V N 1.818 121.877 119.914 0.241 0.000 2.788 110 V HA 0.436 4.556 4.120 0.000 0.000 0.307 110 V C 0.731 176.984 176.094 0.265 0.000 1.069 110 V CA 0.327 62.828 62.300 0.335 0.000 1.173 110 V CB 0.086 32.047 31.823 0.231 0.000 0.925 110 V HN 1.275 nan 8.190 nan 0.000 0.492 111 A N 4.429 127.445 122.820 0.326 0.000 2.402 111 A HA 0.813 5.133 4.320 0.000 0.000 0.291 111 A C -0.129 177.553 177.584 0.162 0.000 1.051 111 A CA -0.144 52.018 52.037 0.208 0.000 0.716 111 A CB 1.274 20.379 19.000 0.175 0.000 1.223 111 A HN 1.337 nan 8.150 nan 0.000 0.425 112 A N 4.134 127.012 122.820 0.097 0.000 2.407 112 A HA 0.711 5.031 4.320 0.000 0.000 0.248 112 A C -2.181 175.374 177.584 -0.047 0.000 1.082 112 A CA -1.149 50.883 52.037 -0.008 0.000 0.785 112 A CB -0.249 18.771 19.000 0.034 0.000 1.020 112 A HN 0.605 nan 8.150 nan 0.000 0.489 113 P HA 0.237 nan 4.420 nan 0.000 0.281 113 P C -0.609 176.671 177.300 -0.034 0.000 1.249 113 P CA -0.260 62.812 63.100 -0.046 0.000 0.810 113 P CB 1.191 32.706 31.700 -0.308 0.000 1.008 114 S N 0.891 116.626 115.700 0.059 0.000 2.438 114 S HA 0.339 4.809 4.470 0.000 0.000 0.293 114 S C 0.139 174.688 174.600 -0.085 0.000 1.141 114 S CA -0.556 57.630 58.200 -0.025 0.000 1.080 114 S CB 0.455 63.749 63.200 0.157 0.000 0.978 114 S HN 0.188 nan 8.310 nan 0.000 0.479 115 V N 4.607 124.305 119.914 -0.360 0.000 2.532 115 V HA 0.636 4.756 4.120 0.000 0.000 0.295 115 V C -0.839 174.863 176.094 -0.653 0.000 1.041 115 V CA -0.520 61.597 62.300 -0.305 0.000 0.926 115 V CB 0.716 32.399 31.823 -0.233 0.000 0.992 115 V HN 0.755 nan 8.190 nan 0.000 0.457 116 F N 3.685 123.584 119.950 -0.085 0.000 2.591 116 F HA 0.648 5.175 4.527 0.000 0.000 0.309 116 F C -0.362 175.265 175.800 -0.289 0.000 1.098 116 F CA -0.554 57.314 58.000 -0.220 0.000 0.937 116 F CB 1.860 40.709 39.000 -0.252 0.000 1.250 116 F HN 0.328 nan 8.300 nan 0.000 0.447 117 I N 2.519 122.958 120.570 -0.218 0.000 2.569 117 I HA 0.634 4.804 4.170 0.000 0.000 0.296 117 I C -1.744 174.172 176.117 -0.335 0.000 1.028 117 I CA -0.756 60.503 61.300 -0.067 0.000 1.082 117 I CB 1.558 39.668 38.000 0.182 0.000 1.264 117 I HN 0.492 nan 8.210 nan 0.000 0.429 118 F N 6.699 126.785 119.950 0.227 0.000 2.518 118 F HA 0.549 5.076 4.527 0.000 0.000 0.323 118 F C -2.300 173.455 175.800 -0.074 0.000 1.129 118 F CA -2.093 55.937 58.000 0.051 0.000 0.920 118 F CB 1.429 40.454 39.000 0.041 0.000 1.160 118 F HN 0.252 nan 8.300 nan 0.000 0.440 119 P HA 0.178 nan 4.420 nan 0.000 0.272 119 P C -2.060 175.109 177.300 -0.217 0.000 1.240 119 P CA -1.057 61.722 63.100 -0.534 0.000 0.791 119 P CB 0.458 31.698 31.700 -0.767 0.000 0.978 120 P HA -0.100 nan 4.420 nan 0.000 0.220 120 P C -0.298 176.880 177.300 -0.203 0.000 1.148 120 P CA 1.205 64.127 63.100 -0.298 0.000 0.803 120 P CB -0.173 31.170 31.700 -0.596 0.000 0.782 121 S N -1.181 114.420 115.700 -0.166 0.000 3.089 121 S HA -0.123 4.347 4.470 0.000 0.000 0.857 121 S C 0.667 175.212 174.600 -0.091 0.000 1.012 121 S CA 0.210 58.348 58.200 -0.103 0.000 1.286 121 S CB -1.630 61.518 63.200 -0.086 0.000 0.913 121 S HN 0.138 nan 8.310 nan 0.000 0.247 122 D N 2.485 122.854 120.400 -0.051 0.000 2.158 122 D HA -0.176 4.464 4.640 0.000 0.000 0.197 122 D C 1.695 177.972 176.300 -0.039 0.000 0.995 122 D CA 1.751 55.733 54.000 -0.031 0.000 0.846 122 D CB -0.293 40.502 40.800 -0.008 0.000 0.941 122 D HN 0.892 nan 8.370 nan 0.000 0.456 123 E N 0.769 120.943 120.200 -0.043 0.000 2.049 123 E HA -0.273 4.077 4.350 0.000 0.000 0.198 123 E C 2.118 178.687 176.600 -0.051 0.000 1.007 123 E CA 1.335 57.710 56.400 -0.041 0.000 0.809 123 E CB -0.038 29.637 29.700 -0.042 0.000 0.749 123 E HN 0.269 nan 8.360 nan 0.000 0.450 124 Q N -0.133 119.625 119.800 -0.071 0.000 2.124 124 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 124 Q C 2.214 178.168 176.000 -0.078 0.000 0.977 124 Q CA 1.109 56.864 55.803 -0.080 0.000 0.850 124 Q CB -0.019 28.654 28.738 -0.108 0.000 0.901 124 Q HN 0.272 nan 8.270 nan 0.000 0.429 125 L N 1.425 122.597 121.223 -0.084 0.000 2.089 125 L HA -0.257 4.083 4.340 0.000 0.000 0.213 125 L C 2.149 179.000 176.870 -0.031 0.000 1.079 125 L CA 1.894 56.697 54.840 -0.062 0.000 0.758 125 L CB -0.641 41.397 42.059 -0.036 0.000 0.891 125 L HN 0.180 nan 8.230 nan 0.000 0.433 126 K N -0.625 119.759 120.400 -0.026 0.000 2.286 126 K HA -0.180 4.140 4.320 0.000 0.000 0.203 126 K C 2.124 178.713 176.600 -0.017 0.000 1.045 126 K CA 1.514 57.791 56.287 -0.016 0.000 0.935 126 K CB -0.343 32.147 32.500 -0.016 0.000 0.737 126 K HN 0.549 nan 8.250 nan 0.000 0.460 127 S N -0.799 114.885 115.700 -0.027 0.000 2.453 127 S HA 0.022 4.492 4.470 0.000 0.000 0.231 127 S C 1.582 176.171 174.600 -0.019 0.000 1.005 127 S CA 0.784 58.970 58.200 -0.025 0.000 0.949 127 S CB 0.159 63.339 63.200 -0.034 0.000 0.774 127 S HN 0.468 nan 8.310 nan 0.000 0.510 128 G N 0.602 109.391 108.800 -0.018 0.000 2.195 128 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 128 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 128 G C 0.230 175.123 174.900 -0.011 0.000 0.990 128 G CA 0.271 45.367 45.100 -0.007 0.000 0.639 128 G HN 1.384 nan 8.290 nan 0.000 0.514 129 T N -1.820 112.714 114.554 -0.033 0.000 2.887 129 T HA 0.884 5.234 4.350 0.000 0.000 0.288 129 T C -0.319 174.323 174.700 -0.097 0.000 1.021 129 T CA 0.422 62.494 62.100 -0.046 0.000 1.000 129 T CB 2.367 71.208 68.868 -0.044 0.000 1.034 129 T HN 1.782 nan 8.240 nan 0.000 0.467 130 A N 1.600 124.343 122.820 -0.129 0.000 2.331 130 A HA 0.760 5.080 4.320 0.000 0.000 0.320 130 A C 0.018 177.466 177.584 -0.227 0.000 1.138 130 A CA -0.822 51.055 52.037 -0.267 0.000 0.790 130 A CB 1.418 20.145 19.000 -0.456 0.000 1.206 130 A HN 0.987 nan 8.150 nan 0.000 0.470 131 S N 1.973 117.536 115.700 -0.229 0.000 2.498 131 S HA 0.589 5.059 4.470 0.000 0.000 0.317 131 S C -0.781 173.729 174.600 -0.149 0.000 1.090 131 S CA -0.424 57.679 58.200 -0.162 0.000 1.089 131 S CB 0.496 63.632 63.200 -0.106 0.000 0.997 131 S HN 0.798 nan 8.310 nan 0.000 0.470 132 V N 5.608 125.433 119.914 -0.148 0.000 2.398 132 V HA 0.588 4.708 4.120 0.000 0.000 0.286 132 V C -0.337 175.832 176.094 0.125 0.000 1.026 132 V CA -0.714 61.571 62.300 -0.025 0.000 0.868 132 V CB 1.467 33.209 31.823 -0.134 0.000 0.982 132 V HN 0.697 nan 8.190 nan 0.000 0.443 133 V N 3.678 123.812 119.914 0.365 0.000 2.495 133 V HA 0.458 4.578 4.120 0.000 0.000 0.298 133 V C -0.246 176.233 176.094 0.640 0.000 1.031 133 V CA -0.473 62.115 62.300 0.480 0.000 0.871 133 V CB 1.861 33.881 31.823 0.329 0.000 0.988 133 V HN 1.028 nan 8.190 nan 0.000 0.432 134 c N 6.548 125.493 118.600 0.574 0.000 2.379 134 c HA 0.825 5.395 4.570 0.000 0.000 0.323 134 c C -0.634 173.629 174.090 0.288 0.000 1.262 134 c CA -0.563 55.958 56.329 0.321 0.000 1.581 134 c CB 0.656 43.149 42.510 -0.029 0.000 2.221 134 c HN 0.853 nan 8.230 nan 0.000 0.497 135 L N 6.500 127.904 121.223 0.302 0.000 2.333 135 L HA 0.767 5.107 4.340 0.000 0.000 0.280 135 L C -1.327 175.705 176.870 0.271 0.000 1.004 135 L CA -0.157 54.877 54.840 0.323 0.000 0.820 135 L CB 1.399 43.725 42.059 0.445 0.000 1.247 135 L HN 0.586 nan 8.230 nan 0.000 0.416 136 L N 5.200 126.553 121.223 0.216 0.000 2.295 136 L HA 0.518 4.858 4.340 0.000 0.000 0.281 136 L C -0.403 176.692 176.870 0.375 0.000 1.018 136 L CA -0.054 54.876 54.840 0.151 0.000 0.841 136 L CB 1.000 42.987 42.059 -0.121 0.000 1.218 136 L HN 0.620 nan 8.230 nan 0.000 0.424 137 N N 2.399 121.320 118.700 0.369 0.000 2.400 137 N HA 0.356 5.096 4.740 0.000 0.000 0.288 137 N C -0.505 175.192 175.510 0.312 0.000 1.024 137 N CA -0.387 52.870 53.050 0.345 0.000 0.894 137 N CB 0.764 39.443 38.487 0.320 0.000 1.173 137 N HN 0.514 nan 8.380 nan 0.000 0.487 138 N N 1.423 120.244 118.700 0.202 0.000 2.667 138 N HA -0.237 4.503 4.740 0.000 0.000 0.263 138 N C -1.312 174.285 175.510 0.146 0.000 1.038 138 N CA 0.450 53.556 53.050 0.094 0.000 0.749 138 N CB -1.294 37.242 38.487 0.082 0.000 0.892 138 N HN 0.392 nan 8.380 nan 0.000 0.546 139 F N -0.953 119.034 119.950 0.062 0.000 2.594 139 F HA 0.852 5.379 4.527 0.000 0.000 0.335 139 F C -0.451 175.486 175.800 0.228 0.000 1.058 139 F CA -1.397 56.602 58.000 -0.002 0.000 0.981 139 F CB 1.166 39.992 39.000 -0.289 0.000 1.289 139 F HN 0.039 nan 8.300 nan 0.000 0.490 140 Y N 1.736 122.217 120.300 0.302 0.000 2.474 140 Y HA 0.466 5.016 4.550 0.000 0.000 0.326 140 Y C -3.008 173.182 175.900 0.484 0.000 1.160 140 Y CA -2.067 56.249 58.100 0.361 0.000 1.056 140 Y CB 2.277 40.830 38.460 0.156 0.000 1.330 140 Y HN 0.551 nan 8.280 nan 0.000 0.447 141 P HA 0.156 nan 4.420 nan 0.000 0.286 141 P C -0.084 177.140 177.300 -0.128 0.000 1.293 141 P CA -0.022 62.573 63.100 -0.842 0.000 0.770 141 P CB 0.858 32.143 31.700 -0.692 0.000 1.206 142 R N -0.669 119.546 120.500 -0.475 0.000 2.193 142 R HA -0.060 4.280 4.340 0.000 0.000 0.229 142 R C 0.128 176.345 176.300 -0.138 0.000 1.110 142 R CA 0.855 56.594 56.100 -0.601 0.000 0.988 142 R CB -0.987 28.576 30.300 -1.228 0.000 0.871 142 R HN 0.315 nan 8.270 nan 0.000 0.458 143 E N 1.312 121.400 120.200 -0.187 0.000 2.585 143 E HA 0.210 4.560 4.350 0.000 0.000 0.252 143 E C -0.743 175.830 176.600 -0.045 0.000 0.981 143 E CA 0.877 57.190 56.400 -0.144 0.000 0.943 143 E CB 0.946 30.537 29.700 -0.182 0.000 0.923 143 E HN 0.485 nan 8.360 nan 0.000 0.486 144 A N 3.789 126.576 122.820 -0.055 0.000 2.566 144 A HA 0.542 4.862 4.320 0.000 0.000 0.297 144 A C -1.148 176.378 177.584 -0.096 0.000 1.059 144 A CA -0.899 51.085 52.037 -0.088 0.000 0.691 144 A CB 1.442 20.299 19.000 -0.238 0.000 1.282 144 A HN 0.431 nan 8.150 nan 0.000 0.401 145 K N 1.932 122.269 120.400 -0.106 0.000 2.323 145 K HA 0.687 5.007 4.320 0.000 0.000 0.259 145 K C -1.732 174.797 176.600 -0.119 0.000 0.947 145 K CA -0.404 55.829 56.287 -0.089 0.000 0.819 145 K CB 1.698 34.154 32.500 -0.073 0.000 1.109 145 K HN 0.470 nan 8.250 nan 0.000 0.429 146 V N 4.757 124.603 119.914 -0.114 0.000 2.487 146 V HA 0.311 4.431 4.120 0.000 0.000 0.298 146 V C -0.898 175.096 176.094 -0.166 0.000 1.028 146 V CA -0.760 61.431 62.300 -0.181 0.000 0.860 146 V CB 1.669 33.376 31.823 -0.194 0.000 0.991 146 V HN 0.817 nan 8.190 nan 0.000 0.427 147 Q N 3.381 123.051 119.800 -0.217 0.000 2.340 147 Q HA 0.464 4.804 4.340 0.000 0.000 0.268 147 Q C -1.546 174.342 176.000 -0.187 0.000 1.031 147 Q CA -0.464 55.263 55.803 -0.125 0.000 0.804 147 Q CB 2.731 31.426 28.738 -0.072 0.000 1.286 147 Q HN 0.702 nan 8.270 nan 0.000 0.448 148 W N 2.009 123.309 121.300 -0.001 0.000 2.417 148 W HA 0.421 5.081 4.660 0.000 0.000 0.317 148 W C -0.107 176.394 176.519 -0.030 0.000 1.121 148 W CA -0.448 56.899 57.345 0.004 0.000 1.208 148 W CB 1.330 30.808 29.460 0.031 0.000 1.253 148 W HN 0.243 nan 8.180 nan 0.000 0.533 149 K N 2.820 123.362 120.400 0.237 0.000 2.578 149 K HA 0.423 4.743 4.320 0.000 0.000 0.250 149 K C -1.413 175.166 176.600 -0.035 0.000 0.955 149 K CA -0.844 55.479 56.287 0.059 0.000 0.825 149 K CB 2.106 34.603 32.500 -0.005 0.000 1.151 149 K HN 0.129 nan 8.250 nan 0.000 0.432 150 V N 3.308 123.127 119.914 -0.159 0.000 2.350 150 V HA 0.104 4.224 4.120 0.000 0.000 0.276 150 V C 0.143 176.025 176.094 -0.354 0.000 1.028 150 V CA -0.481 61.562 62.300 -0.428 0.000 0.860 150 V CB 0.964 32.446 31.823 -0.568 0.000 0.990 150 V HN 0.869 nan 8.190 nan 0.000 0.453 151 D N 4.554 124.757 120.400 -0.328 0.000 2.708 151 D HA -0.206 4.434 4.640 0.000 0.000 0.236 151 D C 0.852 177.083 176.300 -0.114 0.000 1.146 151 D CA 1.115 55.010 54.000 -0.175 0.000 0.662 151 D CB -0.799 39.956 40.800 -0.075 0.000 1.059 151 D HN 0.926 nan 8.370 nan 0.000 0.428 152 N N -3.203 115.429 118.700 -0.113 0.000 2.878 152 N HA -0.217 4.523 4.740 0.000 0.000 0.247 152 N C 0.050 175.523 175.510 -0.061 0.000 1.021 152 N CA 1.291 54.297 53.050 -0.073 0.000 0.873 152 N CB -1.273 37.181 38.487 -0.055 0.000 1.128 152 N HN 0.543 nan 8.380 nan 0.000 0.571 153 A N 0.835 123.606 122.820 -0.082 0.000 2.249 153 A HA 0.574 4.894 4.320 0.000 0.000 0.314 153 A C 0.337 177.895 177.584 -0.043 0.000 1.290 153 A CA -0.523 51.475 52.037 -0.065 0.000 0.893 153 A CB 0.790 19.737 19.000 -0.088 0.000 1.165 153 A HN 0.236 nan 8.150 nan 0.000 0.530 154 L N 2.744 123.957 121.223 -0.015 0.000 2.513 154 L HA 0.108 4.448 4.340 0.000 0.000 0.272 154 L C 0.290 177.174 176.870 0.025 0.000 1.187 154 L CA 0.826 55.675 54.840 0.015 0.000 0.895 154 L CB 0.196 42.262 42.059 0.012 0.000 1.147 154 L HN 0.686 nan 8.230 nan 0.000 0.483 155 Q N 3.264 123.105 119.800 0.068 0.000 2.260 155 Q HA 0.571 4.911 4.340 0.000 0.000 0.238 155 Q C -0.740 175.303 176.000 0.072 0.000 0.948 155 Q CA -0.395 55.446 55.803 0.063 0.000 0.895 155 Q CB 1.618 30.413 28.738 0.095 0.000 1.218 155 Q HN 0.754 nan 8.270 nan 0.000 0.470 156 S N -1.131 114.598 115.700 0.048 0.000 2.543 156 S HA 0.516 4.986 4.470 0.000 0.000 0.273 156 S C 0.230 174.851 174.600 0.036 0.000 1.152 156 S CA -0.165 58.064 58.200 0.049 0.000 0.910 156 S CB 1.722 64.943 63.200 0.036 0.000 1.105 156 S HN 0.858 nan 8.310 nan 0.000 0.465 157 G N 2.468 111.293 108.800 0.042 0.000 2.196 157 G HA2 -0.298 3.662 3.960 0.000 0.000 0.268 157 G HA3 -0.298 3.662 3.960 0.000 0.000 0.268 157 G C 0.213 175.125 174.900 0.020 0.000 0.975 157 G CA 0.688 45.807 45.100 0.032 0.000 0.648 157 G HN 0.880 nan 8.290 nan 0.000 0.538 158 N N -0.235 118.472 118.700 0.012 0.000 2.235 158 N HA 0.306 5.046 4.740 0.000 0.000 0.231 158 N C 0.262 175.744 175.510 -0.047 0.000 1.177 158 N CA 0.675 53.713 53.050 -0.020 0.000 0.874 158 N CB 0.231 38.695 38.487 -0.038 0.000 1.097 158 N HN 0.895 nan 8.380 nan 0.000 0.518 159 S N -0.759 114.945 115.700 0.007 0.000 2.570 159 S HA 0.636 5.106 4.470 0.000 0.000 0.286 159 S C -0.968 173.686 174.600 0.090 0.000 1.099 159 S CA -0.730 57.492 58.200 0.036 0.000 0.913 159 S CB 2.425 65.716 63.200 0.152 0.000 1.085 159 S HN 0.140 nan 8.310 nan 0.000 0.480 160 Q N 0.457 120.323 119.800 0.110 0.000 2.359 160 Q HA 0.486 4.826 4.340 0.000 0.000 0.274 160 Q C -1.393 174.689 176.000 0.136 0.000 1.074 160 Q CA -0.655 55.211 55.803 0.104 0.000 0.810 160 Q CB 2.787 31.567 28.738 0.069 0.000 1.342 160 Q HN 0.752 nan 8.270 nan 0.000 0.427 161 E N 0.756 121.028 120.200 0.120 0.000 2.207 161 E HA 0.563 4.913 4.350 0.000 0.000 0.270 161 E C -1.203 175.460 176.600 0.105 0.000 0.927 161 E CA -0.536 55.938 56.400 0.124 0.000 0.799 161 E CB 2.313 32.080 29.700 0.112 0.000 1.172 161 E HN 0.310 nan 8.360 nan 0.000 0.404 162 S N 1.559 117.326 115.700 0.112 0.000 2.547 162 S HA 0.534 5.004 4.470 0.000 0.000 0.281 162 S C -1.313 173.357 174.600 0.117 0.000 1.118 162 S CA -0.607 57.653 58.200 0.101 0.000 0.947 162 S CB 1.169 64.422 63.200 0.089 0.000 1.053 162 S HN 0.235 nan 8.310 nan 0.000 0.482 163 V N 3.834 123.812 119.914 0.107 0.000 2.656 163 V HA 0.579 4.699 4.120 0.000 0.000 0.307 163 V C 0.560 176.723 176.094 0.116 0.000 1.051 163 V CA -0.836 61.537 62.300 0.121 0.000 0.893 163 V CB 1.894 33.769 31.823 0.087 0.000 0.999 163 V HN 1.011 nan 8.190 nan 0.000 0.426 164 T N 0.695 115.324 114.554 0.125 0.000 2.816 164 T HA 0.464 4.814 4.350 0.000 0.000 0.282 164 T C -0.056 174.736 174.700 0.154 0.000 0.993 164 T CA -0.656 61.508 62.100 0.106 0.000 0.994 164 T CB 1.127 70.036 68.868 0.069 0.000 1.025 164 T HN 0.564 nan 8.240 nan 0.000 0.529 165 E N 0.749 121.015 120.200 0.108 0.000 2.345 165 E HA 0.154 4.504 4.350 0.000 0.000 0.259 165 E C 0.274 176.880 176.600 0.010 0.000 1.117 165 E CA -0.398 56.074 56.400 0.120 0.000 0.913 165 E CB 0.452 30.199 29.700 0.079 0.000 1.057 165 E HN 0.643 nan 8.360 nan 0.000 0.432 166 Q N 1.015 120.761 119.800 -0.091 0.000 2.283 166 Q HA -0.082 4.258 4.340 0.000 0.000 0.301 166 Q C -0.393 175.491 176.000 -0.193 0.000 1.063 166 Q CA 0.476 56.072 55.803 -0.345 0.000 0.952 166 Q CB 0.221 28.773 28.738 -0.310 0.000 1.166 166 Q HN 0.323 nan 8.270 nan 0.000 0.381 167 D N 0.581 120.852 120.400 -0.214 0.000 2.488 167 D HA -0.063 4.577 4.640 0.000 0.000 0.238 167 D C 0.876 177.114 176.300 -0.103 0.000 1.138 167 D CA 0.483 54.407 54.000 -0.126 0.000 0.873 167 D CB 0.827 41.556 40.800 -0.119 0.000 1.183 167 D HN 0.505 nan 8.370 nan 0.000 0.458 168 S N 3.165 118.825 115.700 -0.066 0.000 2.419 168 S HA -0.175 4.295 4.470 0.000 0.000 0.233 168 S C 1.413 175.981 174.600 -0.053 0.000 1.016 168 S CA 0.805 58.974 58.200 -0.050 0.000 0.974 168 S CB -0.059 63.122 63.200 -0.031 0.000 0.786 168 S HN 0.517 nan 8.310 nan 0.000 0.492 169 K N 1.186 121.552 120.400 -0.056 0.000 2.121 169 K HA 0.041 4.361 4.320 0.000 0.000 0.203 169 K C 1.260 177.820 176.600 -0.067 0.000 1.041 169 K CA 1.265 57.521 56.287 -0.051 0.000 0.969 169 K CB -0.115 32.361 32.500 -0.040 0.000 0.799 169 K HN 0.575 nan 8.250 nan 0.000 0.456 170 D N -1.140 119.211 120.400 -0.082 0.000 2.398 170 D HA 0.078 4.718 4.640 0.000 0.000 0.210 170 D C -0.082 176.128 176.300 -0.151 0.000 1.094 170 D CA -0.064 53.877 54.000 -0.098 0.000 0.839 170 D CB 0.689 41.444 40.800 -0.074 0.000 0.963 170 D HN -0.112 nan 8.370 nan 0.000 0.506 171 S N -0.960 114.635 115.700 -0.175 0.000 3.380 171 S HA -0.202 4.268 4.470 0.000 0.000 0.300 171 S C 0.645 175.037 174.600 -0.347 0.000 1.255 171 S CA 1.113 59.163 58.200 -0.250 0.000 0.963 171 S CB -2.588 60.457 63.200 -0.258 0.000 1.106 171 S HN 0.846 nan 8.310 nan 0.000 0.629 172 T N -1.230 113.147 114.554 -0.296 0.000 2.862 172 T HA 0.732 5.082 4.350 0.000 0.000 0.276 172 T C -0.179 174.191 174.700 -0.548 0.000 0.974 172 T CA -0.561 61.349 62.100 -0.317 0.000 0.966 172 T CB 0.864 69.649 68.868 -0.137 0.000 1.072 172 T HN 0.183 nan 8.240 nan 0.000 0.538 173 Y N -0.961 119.090 120.300 -0.414 0.000 2.587 173 Y HA 0.677 5.227 4.550 0.000 0.000 0.337 173 Y C 0.484 176.002 175.900 -0.637 0.000 1.065 173 Y CA -0.985 56.776 58.100 -0.566 0.000 1.126 173 Y CB 2.445 40.398 38.460 -0.843 0.000 1.279 173 Y HN 0.725 nan 8.280 nan 0.000 0.489 174 S N 1.490 117.142 115.700 -0.080 0.000 2.549 174 S HA 0.721 5.191 4.470 0.000 0.000 0.280 174 S C -2.015 172.762 174.600 0.295 0.000 1.109 174 S CA -0.567 57.734 58.200 0.168 0.000 0.905 174 S CB 1.909 65.184 63.200 0.125 0.000 1.081 174 S HN 0.482 nan 8.310 nan 0.000 0.477 175 L N 2.449 123.932 121.223 0.435 0.000 2.434 175 L HA 0.870 5.210 4.340 0.000 0.000 0.260 175 L C -0.926 176.081 176.870 0.228 0.000 0.983 175 L CA -0.208 54.822 54.840 0.316 0.000 0.820 175 L CB 2.082 44.361 42.059 0.366 0.000 1.361 175 L HN 0.704 nan 8.230 nan 0.000 0.410 176 S N 1.845 117.657 115.700 0.186 0.000 2.500 176 S HA 0.820 5.290 4.470 0.000 0.000 0.301 176 S C -0.721 173.997 174.600 0.197 0.000 1.092 176 S CA -0.538 57.776 58.200 0.190 0.000 1.030 176 S CB 1.559 64.857 63.200 0.162 0.000 1.031 176 S HN 0.865 nan 8.310 nan 0.000 0.483 177 S N 1.900 117.755 115.700 0.259 0.000 2.552 177 S HA 0.657 5.127 4.470 0.000 0.000 0.314 177 S C -0.894 174.001 174.600 0.491 0.000 1.099 177 S CA -0.421 57.988 58.200 0.349 0.000 1.070 177 S CB 0.884 64.287 63.200 0.339 0.000 0.998 177 S HN 0.805 nan 8.310 nan 0.000 0.474 178 T N 5.330 120.076 114.554 0.320 0.000 2.770 178 T HA 0.411 4.761 4.350 0.000 0.000 0.283 178 T C -0.745 173.930 174.700 -0.041 0.000 0.988 178 T CA -0.407 61.795 62.100 0.169 0.000 0.957 178 T CB 0.985 69.906 68.868 0.087 0.000 0.930 178 T HN 0.530 nan 8.240 nan 0.000 0.443 179 L N 4.395 125.388 121.223 -0.383 0.000 2.255 179 L HA 0.475 4.815 4.340 0.000 0.000 0.289 179 L C -0.083 176.592 176.870 -0.326 0.000 1.046 179 L CA 0.241 54.700 54.840 -0.634 0.000 0.816 179 L CB 0.554 41.770 42.059 -1.406 0.000 1.197 179 L HN 0.570 nan 8.230 nan 0.000 0.427 180 T N 7.161 121.600 114.554 -0.191 0.000 2.795 180 T HA 0.727 5.077 4.350 0.000 0.000 0.282 180 T C -0.472 174.180 174.700 -0.081 0.000 0.980 180 T CA -0.384 61.647 62.100 -0.116 0.000 1.012 180 T CB 0.716 69.543 68.868 -0.069 0.000 0.936 180 T HN 0.610 nan 8.240 nan 0.000 0.457 181 L N -0.095 121.095 121.223 -0.054 0.000 2.671 181 L HA 0.804 5.144 4.340 0.000 0.000 0.259 181 L C -0.077 176.802 176.870 0.016 0.000 1.021 181 L CA -1.399 53.441 54.840 0.001 0.000 0.871 181 L CB 1.698 43.787 42.059 0.049 0.000 1.472 181 L HN 0.587 nan 8.230 nan 0.000 0.410 182 S N -0.563 115.165 115.700 0.046 0.000 2.603 182 S HA 0.191 4.661 4.470 0.000 0.000 0.268 182 S C 0.765 175.419 174.600 0.091 0.000 1.317 182 S CA -0.079 58.150 58.200 0.048 0.000 1.012 182 S CB 1.618 64.847 63.200 0.049 0.000 0.926 182 S HN 0.926 nan 8.310 nan 0.000 0.539 183 K N 1.118 121.561 120.400 0.072 0.000 2.103 183 K HA -0.160 4.160 4.320 0.000 0.000 0.207 183 K C 2.157 178.858 176.600 0.167 0.000 1.048 183 K CA 1.340 57.697 56.287 0.118 0.000 0.930 183 K CB -0.894 31.647 32.500 0.069 0.000 0.716 183 K HN 0.766 nan 8.250 nan 0.000 0.444 184 A N 2.064 124.951 122.820 0.112 0.000 1.859 184 A HA -0.246 4.074 4.320 0.000 0.000 0.217 184 A C 1.782 179.442 177.584 0.126 0.000 1.198 184 A CA 2.185 54.280 52.037 0.096 0.000 0.629 184 A CB -0.852 18.188 19.000 0.065 0.000 0.830 184 A HN 0.468 nan 8.150 nan 0.000 0.446 185 D N -1.753 118.740 120.400 0.156 0.000 2.123 185 D HA -0.190 4.450 4.640 0.000 0.000 0.196 185 D C 1.743 178.244 176.300 0.335 0.000 0.992 185 D CA 1.793 55.927 54.000 0.223 0.000 0.833 185 D CB -0.543 40.382 40.800 0.208 0.000 0.954 185 D HN 0.664 nan 8.370 nan 0.000 0.455 186 Y N 1.878 122.298 120.300 0.200 0.000 2.165 186 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 186 Y C 2.114 178.171 175.900 0.261 0.000 1.155 186 Y CA 1.529 59.777 58.100 0.246 0.000 1.164 186 Y CB 0.212 38.712 38.460 0.068 0.000 0.978 186 Y HN -0.160 nan 8.280 nan 0.000 0.513 187 E N 0.311 120.586 120.200 0.125 0.000 2.208 187 E HA -0.162 4.188 4.350 0.000 0.000 0.193 187 E C 1.941 178.518 176.600 -0.039 0.000 0.988 187 E CA 0.988 57.396 56.400 0.013 0.000 0.828 187 E CB -0.201 29.545 29.700 0.076 0.000 0.763 187 E HN 0.329 nan 8.360 nan 0.000 0.478 188 K N 0.744 121.119 120.400 -0.042 0.000 2.211 188 K HA -0.084 4.236 4.320 0.000 0.000 0.203 188 K C 0.096 176.429 176.600 -0.444 0.000 1.050 188 K CA 0.977 57.123 56.287 -0.235 0.000 0.945 188 K CB -0.067 32.256 32.500 -0.295 0.000 0.732 188 K HN 0.150 nan 8.250 nan 0.000 0.451 189 H N -1.739 117.298 119.070 -0.056 0.000 2.737 189 H HA 0.367 4.923 4.556 0.000 0.000 0.358 189 H C 0.432 175.680 175.328 -0.134 0.000 1.187 189 H CA -0.694 55.272 56.048 -0.137 0.000 1.221 189 H CB 1.959 31.566 29.762 -0.259 0.000 1.799 189 H HN -0.062 nan 8.280 nan 0.000 0.568 190 K N 0.244 120.606 120.400 -0.063 0.000 2.380 190 K HA 0.238 4.558 4.320 0.000 0.000 0.200 190 K C -0.602 175.933 176.600 -0.107 0.000 1.201 190 K CA 0.272 56.539 56.287 -0.032 0.000 0.916 190 K CB 0.893 33.378 32.500 -0.024 0.000 1.187 190 K HN 0.284 nan 8.250 nan 0.000 0.498 191 V N 2.992 122.739 119.914 -0.277 0.000 2.406 191 V HA 0.245 4.365 4.120 0.000 0.000 0.272 191 V C -1.141 174.587 176.094 -0.609 0.000 1.043 191 V CA -0.410 61.703 62.300 -0.312 0.000 0.915 191 V CB 0.395 32.099 31.823 -0.199 0.000 0.988 191 V HN 0.122 nan 8.190 nan 0.000 0.466 192 Y N 3.120 123.177 120.300 -0.405 0.000 2.326 192 Y HA 0.734 5.284 4.550 0.000 0.000 0.331 192 Y C 0.297 176.054 175.900 -0.238 0.000 0.962 192 Y CA -0.427 57.451 58.100 -0.370 0.000 1.167 192 Y CB 1.986 40.018 38.460 -0.713 0.000 1.148 192 Y HN 0.728 nan 8.280 nan 0.000 0.463 193 A N 1.894 124.760 122.820 0.077 0.000 2.414 193 A HA 0.694 5.015 4.320 0.000 0.000 0.306 193 A C -1.472 176.097 177.584 -0.026 0.000 1.054 193 A CA -0.730 51.322 52.037 0.026 0.000 0.724 193 A CB 1.201 20.174 19.000 -0.045 0.000 1.267 193 A HN 0.825 nan 8.150 nan 0.000 0.418 194 c N 1.972 120.444 118.600 -0.214 0.000 2.293 194 c HA 0.677 5.247 4.570 0.000 0.000 0.323 194 c C -0.211 173.678 174.090 -0.335 0.000 1.240 194 c CA -0.325 55.679 56.329 -0.542 0.000 1.497 194 c CB -0.465 41.627 42.510 -0.696 0.000 2.171 194 c HN 0.911 nan 8.230 nan 0.000 0.465 195 E N 4.371 124.389 120.200 -0.303 0.000 2.134 195 E HA 0.617 4.967 4.350 0.000 0.000 0.278 195 E C -1.205 175.269 176.600 -0.210 0.000 0.959 195 E CA -0.338 55.940 56.400 -0.204 0.000 0.783 195 E CB 1.380 30.995 29.700 -0.142 0.000 1.095 195 E HN 0.634 nan 8.360 nan 0.000 0.399 196 V N 3.826 123.631 119.914 -0.181 0.000 2.495 196 V HA 0.386 4.506 4.120 0.000 0.000 0.298 196 V C -0.257 175.763 176.094 -0.123 0.000 1.031 196 V CA -0.626 61.570 62.300 -0.173 0.000 0.871 196 V CB 2.055 33.759 31.823 -0.199 0.000 0.988 196 V HN 0.732 nan 8.190 nan 0.000 0.432 197 T N 4.553 119.043 114.554 -0.107 0.000 2.812 197 T HA 0.560 4.910 4.350 0.000 0.000 0.282 197 T C -0.912 173.766 174.700 -0.037 0.000 0.990 197 T CA -0.348 61.711 62.100 -0.069 0.000 0.960 197 T CB 0.677 69.502 68.868 -0.072 0.000 0.948 197 T HN 0.781 nan 8.240 nan 0.000 0.438 198 H N 1.670 120.666 119.070 -0.123 0.000 3.046 198 H HA 0.239 4.795 4.556 0.000 0.000 0.361 198 H C 0.564 175.856 175.328 -0.060 0.000 1.235 198 H CA -0.482 55.496 56.048 -0.116 0.000 1.146 198 H CB 2.145 31.810 29.762 -0.162 0.000 1.859 198 H HN 0.685 nan 8.280 nan 0.000 0.548 199 Q N 2.241 121.676 119.800 -0.609 0.000 2.197 199 Q HA -0.095 4.245 4.340 0.000 0.000 0.207 199 Q C 1.302 177.299 176.000 -0.006 0.000 0.984 199 Q CA 2.023 57.660 55.803 -0.277 0.000 0.869 199 Q CB -0.244 28.297 28.738 -0.329 0.000 0.906 199 Q HN 0.824 nan 8.270 nan 0.000 0.426 200 G N 0.050 109.023 108.800 0.288 0.000 2.744 200 G HA2 0.096 4.056 3.960 0.000 0.000 0.211 200 G HA3 0.096 4.056 3.960 0.000 0.000 0.211 200 G C 0.283 175.270 174.900 0.145 0.000 1.143 200 G CA -0.149 45.109 45.100 0.264 0.000 0.788 200 G HN 0.172 nan 8.290 nan 0.000 0.534 201 L N 1.089 122.381 121.223 0.115 0.000 2.309 201 L HA 0.255 4.595 4.340 0.000 0.000 0.282 201 L C 1.605 178.485 176.870 0.016 0.000 1.036 201 L CA -0.555 54.312 54.840 0.044 0.000 0.806 201 L CB 2.057 44.129 42.059 0.022 0.000 1.220 201 L HN 0.135 nan 8.230 nan 0.000 0.429 202 S N -0.068 115.635 115.700 0.005 0.000 2.522 202 S HA 0.039 4.509 4.470 0.000 0.000 0.227 202 S C 0.517 175.110 174.600 -0.013 0.000 0.986 202 S CA 0.261 58.460 58.200 -0.003 0.000 0.929 202 S CB -0.154 63.045 63.200 -0.002 0.000 0.769 202 S HN 0.726 nan 8.310 nan 0.000 0.529 203 S N -0.432 115.257 115.700 -0.018 0.000 2.552 203 S HA 0.590 5.060 4.470 0.000 0.000 0.272 203 S C -3.550 171.028 174.600 -0.037 0.000 1.150 203 S CA -1.470 56.713 58.200 -0.027 0.000 0.849 203 S CB 0.434 63.618 63.200 -0.027 0.000 1.113 203 S HN 0.012 nan 8.310 nan 0.000 0.458 204 P HA 0.225 nan 4.420 nan 0.000 0.265 204 P C -0.436 176.823 177.300 -0.069 0.000 1.187 204 P CA -0.361 62.703 63.100 -0.060 0.000 0.766 204 P CB 0.253 31.915 31.700 -0.063 0.000 0.820 205 V N 0.607 120.468 119.914 -0.087 0.000 2.398 205 V HA 0.628 4.748 4.120 0.000 0.000 0.286 205 V C -0.211 175.813 176.094 -0.118 0.000 1.026 205 V CA -0.250 61.990 62.300 -0.099 0.000 0.868 205 V CB 1.544 33.298 31.823 -0.114 0.000 0.982 205 V HN 0.396 nan 8.190 nan 0.000 0.443 206 T N 5.173 119.663 114.554 -0.106 0.000 2.807 206 T HA 0.560 4.910 4.350 0.000 0.000 0.279 206 T C -0.477 174.162 174.700 -0.102 0.000 0.993 206 T CA -0.643 61.390 62.100 -0.111 0.000 0.970 206 T CB 1.412 70.226 68.868 -0.089 0.000 0.950 206 T HN 0.694 nan 8.240 nan 0.000 0.441 207 K N 2.389 122.724 120.400 -0.108 0.000 2.324 207 K HA 0.775 5.095 4.320 0.000 0.000 0.253 207 K C -0.454 176.137 176.600 -0.014 0.000 0.932 207 K CA -0.619 55.624 56.287 -0.072 0.000 0.799 207 K CB 2.092 34.530 32.500 -0.102 0.000 1.154 207 K HN 0.863 nan 8.250 nan 0.000 0.425 208 S N 1.068 116.792 115.700 0.039 0.000 2.643 208 S HA 0.818 5.288 4.470 0.000 0.000 0.270 208 S C -1.017 173.694 174.600 0.185 0.000 1.166 208 S CA -0.935 57.306 58.200 0.068 0.000 0.815 208 S CB 1.322 64.509 63.200 -0.023 0.000 1.139 208 S HN 0.486 nan 8.310 nan 0.000 0.472 209 F N -0.986 119.048 119.950 0.140 0.000 2.686 209 F HA 0.805 5.332 4.527 0.000 0.000 0.311 209 F C -1.788 174.119 175.800 0.177 0.000 1.128 209 F CA -1.148 56.931 58.000 0.133 0.000 0.946 209 F CB 0.778 39.859 39.000 0.134 0.000 1.336 209 F HN 0.578 nan 8.300 nan 0.000 0.457 210 N N 1.013 119.937 118.700 0.375 0.000 2.417 210 N HA 0.371 5.111 4.740 0.000 0.000 0.274 210 N C -1.165 174.604 175.510 0.432 0.000 0.987 210 N CA -0.960 52.243 53.050 0.256 0.000 0.912 210 N CB 1.709 40.283 38.487 0.145 0.000 1.177 210 N HN 0.746 nan 8.380 nan 0.000 0.490 211 R N 1.791 122.539 120.500 0.413 0.000 2.500 211 R HA 0.060 4.400 4.340 0.000 0.000 0.281 211 R C 0.753 177.186 176.300 0.222 0.000 0.953 211 R CA 1.466 57.778 56.100 0.353 0.000 1.108 211 R CB -0.268 30.074 30.300 0.070 0.000 0.901 211 R HN 0.890 nan 8.270 nan 0.000 0.410 212 G N 2.511 111.436 108.800 0.208 0.000 2.132 212 G HA2 -0.347 3.613 3.960 0.000 0.000 0.234 212 G HA3 -0.347 3.613 3.960 0.000 0.000 0.234 212 G C 0.000 174.970 174.900 0.116 0.000 0.989 212 G CA 0.349 45.528 45.100 0.133 0.000 0.676 212 G HN 1.046 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.288 120.200 0.146 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.473 56.400 0.121 0.000 0.976 213 E CB 0.000 29.743 29.700 0.071 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440