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 2h5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTAPVTVFAA ASLKESMDEA ATAYEKATGT PVRVSYAASS ALARQIEQGA DATA SEQUENCE PADVFLSADL EWMDYLQQHG LVLPAQRHNL LGNTLVLVAP ASSKLRVDPR DATA SEQUENCE APGAIAKALG ENGRLAVGQT ASVPAGKYAA AALRKLGQWD SVSNRLAESE DATA SEQUENCE SVRAALMLVS RGEAPLGIVY GSDARADAKV RVVATFPDDS HDAIVYPVAA DATA SEQUENCE LKNSNNPATA AFVSWLGSKP AKAIFARRGF SLK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 T N 1.395 115.945 114.554 -0.006 0.000 2.729 2 T HA 0.660 5.010 4.350 0.001 0.000 0.296 2 T C -0.644 174.050 174.700 -0.010 0.000 0.928 2 T CA -0.035 62.061 62.100 -0.007 0.000 1.045 2 T CB 0.714 69.573 68.868 -0.014 0.000 0.902 2 T HN 0.489 nan 8.240 nan 0.000 0.500 3 A N 5.579 128.393 122.820 -0.009 0.000 2.350 3 A HA 0.818 5.139 4.320 0.001 0.000 0.324 3 A C -2.730 174.840 177.584 -0.024 0.000 1.118 3 A CA -2.213 49.814 52.037 -0.017 0.000 0.783 3 A CB 0.817 19.806 19.000 -0.017 0.000 1.236 3 A HN 0.465 nan 8.150 nan 0.000 0.457 4 P HA 0.226 nan 4.420 nan 0.000 0.269 4 P C -0.549 176.702 177.300 -0.082 0.000 1.209 4 P CA -0.113 62.954 63.100 -0.055 0.000 0.776 4 P CB 0.588 32.256 31.700 -0.053 0.000 0.876 5 V N 3.208 123.038 119.914 -0.139 0.000 2.461 5 V HA 0.125 4.246 4.120 0.001 0.000 0.275 5 V C 0.519 176.483 176.094 -0.217 0.000 1.047 5 V CA 0.189 62.367 62.300 -0.204 0.000 0.955 5 V CB 0.635 32.235 31.823 -0.372 0.000 0.988 5 V HN 0.519 nan 8.190 nan 0.000 0.471 6 T N 5.492 119.952 114.554 -0.157 0.000 2.727 6 T HA 0.430 4.781 4.350 0.001 0.000 0.298 6 T C -0.169 174.460 174.700 -0.119 0.000 0.942 6 T CA -0.163 61.868 62.100 -0.115 0.000 0.997 6 T CB 0.821 69.621 68.868 -0.113 0.000 0.917 6 T HN 0.374 nan 8.240 nan 0.000 0.487 7 V N 5.085 124.968 119.914 -0.052 0.000 2.448 7 V HA 0.476 4.597 4.120 0.001 0.000 0.295 7 V C -0.739 175.519 176.094 0.272 0.000 1.025 7 V CA -0.950 61.364 62.300 0.023 0.000 0.859 7 V CB 1.229 33.002 31.823 -0.082 0.000 0.988 7 V HN 0.672 nan 8.190 nan 0.000 0.431 8 F N 3.422 123.387 119.950 0.025 0.000 2.404 8 F HA 0.792 5.319 4.527 0.001 0.000 0.354 8 F C 0.478 176.373 175.800 0.158 0.000 1.122 8 F CA -1.313 56.724 58.000 0.061 0.000 1.080 8 F CB 1.574 40.656 39.000 0.136 0.000 1.131 8 F HN 0.548 nan 8.300 nan 0.000 0.471 9 A N 2.695 125.605 122.820 0.150 0.000 2.356 9 A HA 0.790 5.111 4.320 0.001 0.000 0.310 9 A C -0.379 177.362 177.584 0.262 0.000 1.075 9 A CA -0.714 51.425 52.037 0.169 0.000 0.746 9 A CB 0.897 19.980 19.000 0.140 0.000 1.221 9 A HN 0.960 nan 8.150 nan 0.000 0.443 10 A N 1.268 124.231 122.820 0.237 0.000 2.616 10 A HA 0.366 4.686 4.320 0.001 0.000 0.234 10 A C 1.640 179.442 177.584 0.364 0.000 1.024 10 A CA 0.681 52.873 52.037 0.258 0.000 0.758 10 A CB -0.313 18.829 19.000 0.236 0.000 0.939 10 A HN 2.276 nan 8.150 nan 0.000 0.510 11 A N 2.367 125.365 122.820 0.296 0.000 1.948 11 A HA -0.153 4.167 4.320 0.001 0.000 0.220 11 A C 2.362 180.090 177.584 0.241 0.000 1.177 11 A CA 2.540 54.731 52.037 0.256 0.000 0.636 11 A CB -1.150 17.953 19.000 0.171 0.000 0.815 11 A HN 1.875 nan 8.150 nan 0.000 0.449 12 S N -0.365 115.550 115.700 0.359 0.000 2.507 12 S HA 0.036 4.507 4.470 0.001 0.000 0.235 12 S C 1.313 176.172 174.600 0.431 0.000 0.988 12 S CA 1.124 59.580 58.200 0.428 0.000 0.944 12 S CB -0.514 63.064 63.200 0.630 0.000 0.762 12 S HN 0.470 nan 8.310 nan 0.000 0.526 13 L N 0.377 121.819 121.223 0.365 0.000 2.612 13 L HA 0.250 4.591 4.340 0.001 0.000 0.230 13 L C 2.239 179.216 176.870 0.180 0.000 1.140 13 L CA -0.051 54.967 54.840 0.297 0.000 0.896 13 L CB -0.248 41.992 42.059 0.302 0.000 1.065 13 L HN 0.195 nan 8.230 nan 0.000 0.447 14 K N 1.600 121.922 120.400 -0.131 0.000 2.015 14 K HA -0.266 4.055 4.320 0.001 0.000 0.220 14 K C 1.744 178.200 176.600 -0.240 0.000 1.055 14 K CA 2.162 58.057 56.287 -0.653 0.000 0.951 14 K CB -0.015 32.196 32.500 -0.481 0.000 0.725 14 K HN 0.183 nan 8.250 nan 0.000 0.449 15 E N -0.265 119.906 120.200 -0.049 0.000 2.107 15 E HA -0.071 4.280 4.350 0.001 0.000 0.191 15 E C 2.035 178.659 176.600 0.039 0.000 0.982 15 E CA 1.394 57.797 56.400 0.005 0.000 0.809 15 E CB -0.172 29.546 29.700 0.029 0.000 0.756 15 E HN 0.553 nan 8.360 nan 0.000 0.459 16 S N 0.227 115.974 115.700 0.078 0.000 2.355 16 S HA -0.120 4.350 4.470 0.001 0.000 0.222 16 S C 1.940 176.500 174.600 -0.067 0.000 1.031 16 S CA 0.867 59.030 58.200 -0.061 0.000 0.993 16 S CB -0.145 63.039 63.200 -0.026 0.000 0.859 16 S HN 0.044 nan 8.310 nan 0.000 0.453 17 M N 1.992 121.707 119.600 0.192 0.000 2.254 17 M HA 0.009 4.489 4.480 0.001 0.000 0.265 17 M C 1.398 177.883 176.300 0.308 0.000 1.066 17 M CA 1.089 56.595 55.300 0.342 0.000 1.123 17 M CB -1.418 31.488 32.600 0.511 0.000 1.388 17 M HN 0.281 nan 8.290 nan 0.000 0.425 18 D N 0.198 120.760 120.400 0.270 0.000 2.097 18 D HA -0.192 4.449 4.640 0.001 0.000 0.195 18 D C 1.901 178.281 176.300 0.132 0.000 0.989 18 D CA 1.267 55.389 54.000 0.203 0.000 0.827 18 D CB -0.164 40.712 40.800 0.127 0.000 0.966 18 D HN 0.486 nan 8.370 nan 0.000 0.456 19 E N 0.197 120.447 120.200 0.083 0.000 2.072 19 E HA -0.142 4.209 4.350 0.001 0.000 0.191 19 E C 1.966 178.637 176.600 0.118 0.000 0.985 19 E CA 1.002 57.438 56.400 0.060 0.000 0.801 19 E CB 0.014 29.713 29.700 -0.002 0.000 0.750 19 E HN 0.172 nan 8.360 nan 0.000 0.452 20 A N 1.294 124.198 122.820 0.140 0.000 1.877 20 A HA -0.111 4.210 4.320 0.001 0.000 0.216 20 A C 2.431 180.218 177.584 0.339 0.000 1.186 20 A CA 1.822 54.076 52.037 0.362 0.000 0.620 20 A CB -0.888 18.349 19.000 0.395 0.000 0.822 20 A HN 0.419 nan 8.150 nan 0.000 0.443 21 A N -0.934 122.046 122.820 0.267 0.000 1.892 21 A HA -0.148 4.172 4.320 0.001 0.000 0.218 21 A C 2.329 179.967 177.584 0.090 0.000 1.188 21 A CA 2.514 54.640 52.037 0.148 0.000 0.631 21 A CB -1.363 17.689 19.000 0.088 0.000 0.822 21 A HN 0.445 nan 8.150 nan 0.000 0.447 22 T N 0.068 114.676 114.554 0.090 0.000 2.737 22 T HA 0.031 4.382 4.350 0.001 0.000 0.265 22 T C 2.253 176.979 174.700 0.043 0.000 1.038 22 T CA 1.585 63.718 62.100 0.054 0.000 1.144 22 T CB -0.474 68.429 68.868 0.057 0.000 0.866 22 T HN 0.610 nan 8.240 nan 0.000 0.434 23 A N 0.465 123.345 122.820 0.100 0.000 1.902 23 A HA -0.105 4.216 4.320 0.001 0.000 0.217 23 A C 2.105 179.665 177.584 -0.041 0.000 1.181 23 A CA 1.518 53.637 52.037 0.137 0.000 0.623 23 A CB -1.037 18.181 19.000 0.364 0.000 0.818 23 A HN 0.566 nan 8.150 nan 0.000 0.443 24 Y N 0.463 120.490 120.300 -0.455 0.000 2.181 24 Y HA -0.203 4.348 4.550 0.002 0.000 0.288 24 Y C 2.372 178.039 175.900 -0.387 0.000 1.146 24 Y CA 2.217 59.803 58.100 -0.856 0.000 1.164 24 Y CB -0.257 37.730 38.460 -0.789 0.000 0.982 24 Y HN 0.535 nan 8.280 nan 0.000 0.515 25 E N 0.092 120.172 120.200 -0.201 0.000 2.106 25 E HA -0.240 4.110 4.350 0.001 0.000 0.192 25 E C 2.285 178.769 176.600 -0.193 0.000 0.984 25 E CA 1.199 57.484 56.400 -0.191 0.000 0.806 25 E CB -0.197 29.460 29.700 -0.070 0.000 0.750 25 E HN 0.456 nan 8.360 nan 0.000 0.458 26 K N 0.055 120.376 120.400 -0.131 0.000 2.057 26 K HA -0.123 4.197 4.320 0.001 0.000 0.207 26 K C 1.949 178.478 176.600 -0.119 0.000 1.049 26 K CA 1.203 57.437 56.287 -0.088 0.000 0.931 26 K CB -0.140 32.344 32.500 -0.026 0.000 0.714 26 K HN 0.153 nan 8.250 nan 0.000 0.440 27 A N 0.142 122.853 122.820 -0.181 0.000 2.014 27 A HA -0.079 4.242 4.320 0.001 0.000 0.218 27 A C 1.895 179.331 177.584 -0.246 0.000 1.163 27 A CA 1.860 53.804 52.037 -0.154 0.000 0.652 27 A CB -0.292 18.658 19.000 -0.084 0.000 0.808 27 A HN 0.600 nan 8.150 nan 0.000 0.449 28 T N -7.019 107.281 114.554 -0.424 0.000 2.969 28 T HA 0.435 4.786 4.350 0.001 0.000 0.258 28 T C 1.428 175.968 174.700 -0.267 0.000 0.962 28 T CA 1.066 62.921 62.100 -0.409 0.000 0.903 28 T CB 0.413 68.823 68.868 -0.764 0.000 1.177 28 T HN 1.665 nan 8.240 nan 0.000 0.511 29 G N 1.327 109.985 108.800 -0.238 0.000 2.199 29 G HA2 -0.237 3.723 3.960 0.001 0.000 0.254 29 G HA3 -0.237 3.723 3.960 0.001 0.000 0.254 29 G C 0.192 175.020 174.900 -0.121 0.000 0.982 29 G CA 0.276 45.292 45.100 -0.139 0.000 0.632 29 G HN 0.755 nan 8.290 nan 0.000 0.529 30 T N 3.686 118.139 114.554 -0.167 0.000 2.729 30 T HA 0.526 4.876 4.350 0.001 0.000 0.296 30 T C -2.189 172.503 174.700 -0.015 0.000 0.928 30 T CA -0.709 61.359 62.100 -0.053 0.000 1.045 30 T CB 2.024 70.926 68.868 0.057 0.000 0.902 30 T HN 0.126 nan 8.240 nan 0.000 0.500 31 P HA 0.340 nan 4.420 nan 0.000 0.274 31 P C -0.995 176.270 177.300 -0.058 0.000 1.231 31 P CA -0.495 62.587 63.100 -0.031 0.000 0.790 31 P CB 0.641 32.321 31.700 -0.034 0.000 0.951 32 V N 3.731 123.591 119.914 -0.091 0.000 2.577 32 V HA 0.406 4.526 4.120 0.001 0.000 0.303 32 V C 0.007 176.017 176.094 -0.140 0.000 1.042 32 V CA -0.584 61.586 62.300 -0.216 0.000 0.872 32 V CB 1.891 33.496 31.823 -0.363 0.000 0.998 32 V HN 0.404 nan 8.190 nan 0.000 0.423 33 R N 3.439 123.853 120.500 -0.143 0.000 2.275 33 R HA 0.577 4.918 4.340 0.001 0.000 0.326 33 R C -1.118 175.130 176.300 -0.087 0.000 0.973 33 R CA -0.371 55.682 56.100 -0.078 0.000 0.854 33 R CB 1.773 32.045 30.300 -0.047 0.000 1.156 33 R HN 0.513 nan 8.270 nan 0.000 0.487 34 V N 1.996 121.848 119.914 -0.104 0.000 2.472 34 V HA 0.383 4.504 4.120 0.001 0.000 0.290 34 V C 0.382 176.274 176.094 -0.336 0.000 1.037 34 V CA -0.553 61.606 62.300 -0.235 0.000 0.908 34 V CB 1.914 33.544 31.823 -0.322 0.000 0.985 34 V HN 0.613 nan 8.190 nan 0.000 0.454 35 S N 3.144 118.615 115.700 -0.381 0.000 2.482 35 S HA 0.771 5.241 4.470 0.001 0.000 0.303 35 S C -1.273 172.964 174.600 -0.604 0.000 1.091 35 S CA -0.412 57.534 58.200 -0.423 0.000 1.057 35 S CB 1.061 63.956 63.200 -0.508 0.000 1.031 35 S HN 0.542 nan 8.310 nan 0.000 0.485 36 Y N 0.941 121.187 120.300 -0.090 0.000 2.429 36 Y HA 0.793 5.343 4.550 0.001 0.000 0.342 36 Y C 0.354 176.203 175.900 -0.085 0.000 1.004 36 Y CA -0.554 57.523 58.100 -0.038 0.000 1.075 36 Y CB 1.804 40.277 38.460 0.021 0.000 1.214 36 Y HN 0.878 nan 8.280 nan 0.000 0.455 37 A N 0.841 123.721 122.820 0.099 0.000 2.511 37 A HA 0.799 5.119 4.320 0.001 0.000 0.293 37 A C -1.334 176.278 177.584 0.046 0.000 1.098 37 A CA -0.573 51.477 52.037 0.023 0.000 0.643 37 A CB -0.168 18.773 19.000 -0.097 0.000 1.302 37 A HN 1.062 nan 8.150 nan 0.000 0.446 38 A N 0.300 123.117 122.820 -0.005 0.000 2.520 38 A HA 0.458 4.779 4.320 0.001 0.000 0.235 38 A C 1.325 178.860 177.584 -0.081 0.000 1.065 38 A CA 0.702 52.724 52.037 -0.025 0.000 0.764 38 A CB -0.348 18.606 19.000 -0.076 0.000 1.002 38 A HN 1.500 nan 8.150 nan 0.000 0.502 39 S N 1.171 116.839 115.700 -0.053 0.000 2.383 39 S HA -0.208 4.262 4.470 0.001 0.000 0.229 39 S C 2.339 176.671 174.600 -0.447 0.000 1.030 39 S CA 1.828 60.028 58.200 0.001 0.000 1.002 39 S CB -0.472 62.757 63.200 0.047 0.000 0.829 39 S HN 1.060 nan 8.310 nan 0.000 0.467 40 S N 2.799 117.895 115.700 -1.006 0.000 2.353 40 S HA -0.120 4.351 4.470 0.001 0.000 0.222 40 S C 2.160 176.136 174.600 -1.041 0.000 1.035 40 S CA 1.049 58.090 58.200 -1.933 0.000 1.025 40 S CB -0.973 61.578 63.200 -1.081 0.000 0.902 40 S HN 0.559 nan 8.310 nan 0.000 0.440 41 A N 2.149 124.653 122.820 -0.527 0.000 1.908 41 A HA 0.040 4.360 4.320 0.001 0.000 0.218 41 A C 2.379 179.790 177.584 -0.288 0.000 1.181 41 A CA 1.630 53.474 52.037 -0.322 0.000 0.627 41 A CB -0.978 17.901 19.000 -0.203 0.000 0.818 41 A HN 0.523 nan 8.150 nan 0.000 0.445 42 L N -0.928 120.142 121.223 -0.255 0.000 1.994 42 L HA -0.197 4.143 4.340 0.001 0.000 0.208 42 L C 3.145 179.856 176.870 -0.266 0.000 1.071 42 L CA 1.180 55.924 54.840 -0.161 0.000 0.745 42 L CB -0.653 41.450 42.059 0.073 0.000 0.892 42 L HN 0.437 nan 8.230 nan 0.000 0.431 43 A N 0.102 122.629 122.820 -0.488 0.000 1.908 43 A HA -0.221 4.099 4.320 0.001 0.000 0.218 43 A C 2.374 179.897 177.584 -0.101 0.000 1.181 43 A CA 1.638 53.422 52.037 -0.422 0.000 0.627 43 A CB -0.509 18.461 19.000 -0.051 0.000 0.818 43 A HN 0.330 nan 8.150 nan 0.000 0.445 44 R N -0.782 119.603 120.500 -0.191 0.000 2.081 44 R HA -0.138 4.203 4.340 0.001 0.000 0.235 44 R C 2.478 178.768 176.300 -0.016 0.000 1.131 44 R CA 1.677 57.758 56.100 -0.033 0.000 0.960 44 R CB -0.311 29.919 30.300 -0.117 0.000 0.856 44 R HN 0.686 nan 8.270 nan 0.000 0.436 45 Q N 0.298 120.072 119.800 -0.044 0.000 2.119 45 Q HA -0.113 4.227 4.340 0.001 0.000 0.201 45 Q C 2.130 178.151 176.000 0.035 0.000 0.972 45 Q CA 1.240 57.058 55.803 0.025 0.000 0.847 45 Q CB -0.048 28.740 28.738 0.083 0.000 0.903 45 Q HN 0.373 nan 8.270 nan 0.000 0.433 46 I N 0.770 121.335 120.570 -0.009 0.000 2.226 46 I HA -0.260 3.911 4.170 0.001 0.000 0.245 46 I C 2.573 178.636 176.117 -0.091 0.000 1.100 46 I CA 1.005 62.239 61.300 -0.110 0.000 1.374 46 I CB -0.296 37.558 38.000 -0.244 0.000 1.057 46 I HN 0.252 nan 8.210 nan 0.000 0.413 47 E N 1.109 121.276 120.200 -0.054 0.000 2.153 47 E HA -0.249 4.102 4.350 0.001 0.000 0.194 47 E C 1.967 178.508 176.600 -0.099 0.000 0.988 47 E CA 1.416 57.750 56.400 -0.111 0.000 0.811 47 E CB -0.007 29.649 29.700 -0.074 0.000 0.746 47 E HN 0.584 nan 8.360 nan 0.000 0.466 48 Q N -1.321 118.453 119.800 -0.044 0.000 2.472 48 Q HA 0.039 4.379 4.340 0.001 0.000 0.208 48 Q C 0.895 176.876 176.000 -0.033 0.000 0.958 48 Q CA 0.634 56.418 55.803 -0.032 0.000 0.932 48 Q CB 0.496 29.229 28.738 -0.009 0.000 1.007 48 Q HN 0.450 nan 8.270 nan 0.000 0.508 49 G N -0.189 108.584 108.800 -0.045 0.000 2.198 49 G HA2 -0.149 3.812 3.960 0.001 0.000 0.156 49 G HA3 -0.149 3.812 3.960 0.001 0.000 0.156 49 G C 0.052 174.923 174.900 -0.050 0.000 1.012 49 G CA -0.310 44.762 45.100 -0.048 0.000 0.692 49 G HN 0.407 nan 8.290 nan 0.000 0.492 50 A N 1.385 124.183 122.820 -0.037 0.000 2.524 50 A HA 0.587 4.908 4.320 0.001 0.000 0.250 50 A C -1.038 176.433 177.584 -0.188 0.000 1.078 50 A CA -0.302 51.717 52.037 -0.030 0.000 0.761 50 A CB 0.193 19.283 19.000 0.150 0.000 1.012 50 A HN 0.197 nan 8.150 nan 0.000 0.500 51 P HA 0.271 nan 4.420 nan 0.000 0.212 51 P C 0.019 177.116 177.300 -0.337 0.000 1.816 51 P CA 0.154 63.132 63.100 -0.203 0.000 0.944 51 P CB -0.207 31.425 31.700 -0.113 0.000 1.896 52 A N 1.463 123.912 122.820 -0.617 0.000 2.511 52 A HA 0.077 4.397 4.320 0.001 0.000 0.242 52 A C 1.166 178.545 177.584 -0.342 0.000 1.069 52 A CA 0.133 51.714 52.037 -0.760 0.000 0.763 52 A CB 0.184 18.503 19.000 -1.136 0.000 1.001 52 A HN 0.202 nan 8.150 nan 0.000 0.498 53 D N 0.612 120.873 120.400 -0.232 0.000 2.216 53 D HA 0.094 4.734 4.640 0.001 0.000 0.208 53 D C 0.144 176.416 176.300 -0.048 0.000 0.960 53 D CA 1.333 55.264 54.000 -0.115 0.000 0.861 53 D CB 0.256 40.998 40.800 -0.096 0.000 0.985 53 D HN 0.259 nan 8.370 nan 0.000 0.493 54 V N 0.925 120.823 119.914 -0.027 0.000 2.789 54 V HA 0.355 4.476 4.120 0.001 0.000 0.311 54 V C -1.193 175.012 176.094 0.185 0.000 1.073 54 V CA -0.979 61.378 62.300 0.094 0.000 0.921 54 V CB 2.830 34.754 31.823 0.169 0.000 1.009 54 V HN -0.093 nan 8.190 nan 0.000 0.426 55 F N 5.287 125.252 119.950 0.026 0.000 2.529 55 F HA 0.839 5.367 4.527 0.001 0.000 0.320 55 F C -1.362 174.484 175.800 0.077 0.000 1.118 55 F CA -1.435 56.608 58.000 0.072 0.000 0.915 55 F CB 1.642 40.681 39.000 0.065 0.000 1.161 55 F HN 0.286 nan 8.300 nan 0.000 0.445 56 L N 4.987 126.002 121.223 -0.346 0.000 2.325 56 L HA 0.530 4.871 4.340 0.001 0.000 0.281 56 L C -0.093 176.324 176.870 -0.755 0.000 1.004 56 L CA -0.353 54.212 54.840 -0.457 0.000 0.823 56 L CB 1.727 43.708 42.059 -0.129 0.000 1.236 56 L HN 0.631 nan 8.230 nan 0.000 0.415 57 S N 1.446 116.664 115.700 -0.803 0.000 2.593 57 S HA 0.727 5.198 4.470 0.001 0.000 0.297 57 S C 0.883 175.272 174.600 -0.352 0.000 1.112 57 S CA 0.000 57.844 58.200 -0.593 0.000 1.043 57 S CB 1.717 64.664 63.200 -0.422 0.000 1.054 57 S HN 0.685 nan 8.310 nan 0.000 0.516 58 A N 2.192 124.802 122.820 -0.349 0.000 2.251 58 A HA 0.281 4.601 4.320 0.001 0.000 0.209 58 A C 0.148 177.523 177.584 -0.348 0.000 1.187 58 A CA 0.494 52.029 52.037 -0.837 0.000 0.823 58 A CB -0.565 18.175 19.000 -0.433 0.000 0.846 58 A HN 0.892 nan 8.150 nan 0.000 0.486 59 D N -2.942 117.411 120.400 -0.078 0.000 2.596 59 D HA 0.354 4.995 4.640 0.001 0.000 0.262 59 D C 0.353 176.691 176.300 0.065 0.000 1.210 59 D CA -0.714 53.320 54.000 0.057 0.000 0.873 59 D CB 0.195 40.989 40.800 -0.009 0.000 1.408 59 D HN -0.107 nan 8.370 nan 0.000 0.441 60 L N -0.210 121.053 121.223 0.066 0.000 2.156 60 L HA 0.027 4.368 4.340 0.001 0.000 0.208 60 L C 2.331 179.240 176.870 0.066 0.000 1.095 60 L CA 0.929 55.806 54.840 0.061 0.000 0.770 60 L CB -0.260 41.829 42.059 0.051 0.000 0.914 60 L HN 0.608 nan 8.230 nan 0.000 0.439 61 E N -0.088 120.115 120.200 0.004 0.000 2.085 61 E HA -0.253 4.098 4.350 0.001 0.000 0.194 61 E C 2.062 178.620 176.600 -0.070 0.000 0.994 61 E CA 1.604 57.943 56.400 -0.102 0.000 0.801 61 E CB -0.115 29.421 29.700 -0.273 0.000 0.743 61 E HN 0.455 nan 8.360 nan 0.000 0.453 62 W N -0.320 121.046 121.300 0.111 0.000 2.518 62 W HA -0.049 4.612 4.660 0.001 0.000 0.273 62 W C 2.231 178.980 176.519 0.383 0.000 1.247 62 W CA 0.231 57.712 57.345 0.227 0.000 1.288 62 W CB 0.014 29.613 29.460 0.231 0.000 1.107 62 W HN 0.216 nan 8.180 nan 0.000 0.586 63 M N 0.485 120.383 119.600 0.496 0.000 2.156 63 M HA -0.142 4.339 4.480 0.001 0.000 0.264 63 M C 1.351 177.818 176.300 0.279 0.000 1.067 63 M CA 1.892 57.436 55.300 0.408 0.000 1.131 63 M CB -0.695 32.032 32.600 0.212 0.000 1.368 63 M HN -0.251 nan 8.290 nan 0.000 0.416 64 D N -1.020 119.492 120.400 0.186 0.000 2.149 64 D HA -0.218 4.423 4.640 0.001 0.000 0.198 64 D C 1.832 178.207 176.300 0.126 0.000 0.990 64 D CA 1.350 55.415 54.000 0.107 0.000 0.839 64 D CB -0.582 40.245 40.800 0.045 0.000 0.948 64 D HN 0.527 nan 8.370 nan 0.000 0.460 65 Y N 1.379 121.720 120.300 0.068 0.000 2.128 65 Y HA -0.171 4.379 4.550 0.001 0.000 0.284 65 Y C 2.136 178.166 175.900 0.217 0.000 1.154 65 Y CA 1.398 59.554 58.100 0.093 0.000 1.149 65 Y CB -0.444 38.078 38.460 0.104 0.000 0.976 65 Y HN -0.072 nan 8.280 nan 0.000 0.505 66 L N 0.078 121.424 121.223 0.205 0.000 2.093 66 L HA -0.226 4.115 4.340 0.001 0.000 0.208 66 L C 2.673 179.569 176.870 0.043 0.000 1.085 66 L CA 1.800 56.690 54.840 0.083 0.000 0.755 66 L CB -0.709 41.455 42.059 0.175 0.000 0.904 66 L HN 0.327 nan 8.230 nan 0.000 0.435 67 Q N -0.141 119.699 119.800 0.067 0.000 2.084 67 Q HA -0.265 4.076 4.340 0.001 0.000 0.202 67 Q C 2.349 178.334 176.000 -0.025 0.000 0.978 67 Q CA 1.494 57.316 55.803 0.032 0.000 0.844 67 Q CB -0.050 28.715 28.738 0.044 0.000 0.898 67 Q HN 0.369 nan 8.270 nan 0.000 0.426 68 Q N -0.215 119.538 119.800 -0.077 0.000 2.124 68 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 68 Q C 1.445 177.305 176.000 -0.234 0.000 0.977 68 Q CA 1.364 57.070 55.803 -0.162 0.000 0.850 68 Q CB -0.126 28.486 28.738 -0.210 0.000 0.901 68 Q HN 0.594 nan 8.270 nan 0.000 0.429 69 H N -1.067 117.882 119.070 -0.202 0.000 2.556 69 H HA 0.053 4.610 4.556 0.001 0.000 0.268 69 H C 0.990 176.249 175.328 -0.115 0.000 0.996 69 H CA 0.991 56.922 56.048 -0.195 0.000 1.157 69 H CB 0.198 29.776 29.762 -0.308 0.000 1.355 69 H HN 0.519 nan 8.280 nan 0.000 0.597 70 G N 0.735 109.538 108.800 0.004 0.000 2.148 70 G HA2 -0.266 3.695 3.960 0.001 0.000 0.254 70 G HA3 -0.266 3.695 3.960 0.001 0.000 0.254 70 G C 1.119 176.025 174.900 0.009 0.000 0.981 70 G CA 0.486 45.587 45.100 0.003 0.000 0.670 70 G HN 0.430 nan 8.290 nan 0.000 0.528 71 L N -0.784 120.448 121.223 0.014 0.000 2.446 71 L HA 0.324 4.665 4.340 0.001 0.000 0.219 71 L C 0.746 177.626 176.870 0.017 0.000 1.116 71 L CA 0.411 55.252 54.840 0.001 0.000 0.844 71 L CB 0.400 42.446 42.059 -0.022 0.000 0.970 71 L HN 0.156 nan 8.230 nan 0.000 0.457 72 V N 0.880 120.816 119.914 0.036 0.000 2.588 72 V HA 0.352 4.473 4.120 0.001 0.000 0.304 72 V C -0.178 175.941 176.094 0.041 0.000 1.042 72 V CA -0.594 61.738 62.300 0.054 0.000 0.877 72 V CB 2.544 34.425 31.823 0.096 0.000 0.996 72 V HN -0.001 nan 8.190 nan 0.000 0.425 73 L N 6.404 127.650 121.223 0.039 0.000 2.334 73 L HA 0.379 4.720 4.340 0.001 0.000 0.277 73 L C -1.349 175.546 176.870 0.041 0.000 1.075 73 L CA -1.658 53.201 54.840 0.032 0.000 0.804 73 L CB 1.756 43.832 42.059 0.028 0.000 1.174 73 L HN 0.417 nan 8.230 nan 0.000 0.438 74 P HA -0.219 nan 4.420 nan 0.000 0.217 74 P C 1.160 178.491 177.300 0.051 0.000 1.151 74 P CA 1.335 64.460 63.100 0.041 0.000 0.849 74 P CB 0.216 31.933 31.700 0.029 0.000 0.787 75 A N -0.841 122.005 122.820 0.045 0.000 2.172 75 A HA -0.145 4.175 4.320 0.001 0.000 0.216 75 A C 1.823 179.450 177.584 0.071 0.000 1.154 75 A CA 1.167 53.233 52.037 0.049 0.000 0.701 75 A CB -0.824 18.197 19.000 0.035 0.000 0.789 75 A HN 0.268 nan 8.150 nan 0.000 0.465 76 Q N -1.088 118.757 119.800 0.074 0.000 2.172 76 Q HA 0.182 4.523 4.340 0.001 0.000 0.217 76 Q C 0.131 176.184 176.000 0.088 0.000 0.832 76 Q CA -0.200 55.654 55.803 0.086 0.000 1.010 76 Q CB 0.555 29.331 28.738 0.064 0.000 1.133 76 Q HN 0.583 nan 8.270 nan 0.000 0.489 77 R N 1.164 121.722 120.500 0.097 0.000 2.673 77 R HA 0.361 4.702 4.340 0.001 0.000 0.281 77 R C -1.543 174.819 176.300 0.103 0.000 0.991 77 R CA -0.312 55.813 56.100 0.040 0.000 0.896 77 R CB 1.404 31.729 30.300 0.041 0.000 1.201 77 R HN 0.155 nan 8.270 nan 0.000 0.457 78 H N 0.365 119.435 119.070 -0.000 0.000 2.948 78 H HA 0.340 4.897 4.556 0.001 0.000 0.315 78 H C -1.324 173.990 175.328 -0.023 0.000 1.360 78 H CA -1.061 54.980 56.048 -0.010 0.000 1.125 78 H CB 0.809 30.559 29.762 -0.019 0.000 1.844 78 H HN 0.477 nan 8.280 nan 0.000 0.529 79 N N 0.520 119.291 118.700 0.118 0.000 2.514 79 N HA 0.144 4.885 4.740 0.001 0.000 0.277 79 N C 0.499 176.047 175.510 0.062 0.000 1.126 79 N CA -0.350 52.724 53.050 0.040 0.000 0.978 79 N CB 2.322 40.843 38.487 0.056 0.000 1.106 79 N HN 0.521 nan 8.380 nan 0.000 0.461 80 L N 2.300 123.489 121.223 -0.057 0.000 2.515 80 L HA 0.443 4.784 4.340 0.001 0.000 0.202 80 L C -0.302 176.461 176.870 -0.178 0.000 1.056 80 L CA 0.964 55.724 54.840 -0.134 0.000 0.847 80 L CB 0.269 42.142 42.059 -0.310 0.000 1.131 80 L HN 0.423 nan 8.230 nan 0.000 0.484 81 L N -1.324 119.803 121.223 -0.160 0.000 2.376 81 L HA 0.755 5.095 4.340 0.001 0.000 0.258 81 L C -0.352 176.553 176.870 0.059 0.000 1.013 81 L CA -0.582 54.153 54.840 -0.176 0.000 0.822 81 L CB 1.793 43.498 42.059 -0.590 0.000 1.388 81 L HN 0.035 nan 8.230 nan 0.000 0.413 82 G N -0.281 108.573 108.800 0.090 0.000 2.816 82 G HA2 0.635 4.596 3.960 0.001 0.000 0.288 82 G HA3 0.635 4.596 3.960 0.001 0.000 0.288 82 G C -1.639 173.352 174.900 0.152 0.000 1.334 82 G CA -0.284 44.910 45.100 0.157 0.000 0.978 82 G HN 0.457 nan 8.290 nan 0.000 0.493 83 N N -1.981 116.780 118.700 0.101 0.000 3.106 83 N HA 0.635 5.376 4.740 0.001 0.000 0.253 83 N C -0.729 174.811 175.510 0.050 0.000 1.506 83 N CA -0.094 52.967 53.050 0.018 0.000 0.876 83 N CB 2.016 40.477 38.487 -0.044 0.000 1.452 83 N HN 0.791 nan 8.380 nan 0.000 0.542 84 T N -1.517 113.081 114.554 0.073 0.000 2.926 84 T HA 0.710 5.061 4.350 0.001 0.000 0.289 84 T C -0.870 173.936 174.700 0.176 0.000 1.054 84 T CA -0.625 61.556 62.100 0.135 0.000 1.015 84 T CB 1.663 70.598 68.868 0.111 0.000 1.167 84 T HN 0.259 nan 8.240 nan 0.000 0.526 85 L N 2.278 123.608 121.223 0.178 0.000 2.322 85 L HA 0.759 5.099 4.340 0.001 0.000 0.281 85 L C -0.628 176.439 176.870 0.328 0.000 1.014 85 L CA -0.642 54.262 54.840 0.107 0.000 0.815 85 L CB 1.529 43.450 42.059 -0.230 0.000 1.247 85 L HN 0.845 nan 8.230 nan 0.000 0.421 86 V N 2.628 122.700 119.914 0.263 0.000 2.914 86 V HA 0.636 4.757 4.120 0.001 0.000 0.314 86 V C -0.946 175.314 176.094 0.277 0.000 1.084 86 V CA -1.052 61.390 62.300 0.236 0.000 0.963 86 V CB 1.845 33.727 31.823 0.098 0.000 1.025 86 V HN 0.691 nan 8.190 nan 0.000 0.432 87 L N 4.779 126.083 121.223 0.134 0.000 2.276 87 L HA 0.780 5.121 4.340 0.001 0.000 0.286 87 L C -0.079 176.813 176.870 0.036 0.000 1.061 87 L CA 0.084 54.988 54.840 0.107 0.000 0.807 87 L CB 1.270 43.285 42.059 -0.073 0.000 1.177 87 L HN 0.912 nan 8.230 nan 0.000 0.429 88 V N 2.559 122.501 119.914 0.046 0.000 2.815 88 V HA 1.057 5.177 4.120 0.001 0.000 0.314 88 V C -0.205 175.899 176.094 0.015 0.000 1.064 88 V CA -0.276 62.037 62.300 0.022 0.000 0.952 88 V CB 1.149 32.985 31.823 0.022 0.000 1.020 88 V HN 1.046 nan 8.190 nan 0.000 0.439 89 A N 3.025 125.848 122.820 0.006 0.000 2.479 89 A HA 1.026 5.347 4.320 0.001 0.000 0.296 89 A C -3.081 174.505 177.584 0.003 0.000 1.121 89 A CA -2.211 49.828 52.037 0.004 0.000 0.743 89 A CB 1.698 20.698 19.000 -0.001 0.000 1.323 89 A HN 0.733 nan 8.150 nan 0.000 0.415 90 P HA 0.181 nan 4.420 nan 0.000 0.267 90 P C 0.860 178.160 177.300 -0.000 0.000 1.200 90 P CA 0.806 63.907 63.100 0.001 0.000 0.772 90 P CB 0.713 32.413 31.700 0.001 0.000 0.855 91 A N 2.795 125.615 122.820 -0.000 0.000 1.986 91 A HA -0.212 4.108 4.320 0.001 0.000 0.220 91 A C 1.953 179.535 177.584 -0.002 0.000 1.171 91 A CA 2.445 54.482 52.037 -0.001 0.000 0.640 91 A CB -1.563 17.437 19.000 -0.001 0.000 0.811 91 A HN 0.615 nan 8.150 nan 0.000 0.451 92 S N -1.054 114.645 115.700 -0.002 0.000 2.558 92 S HA 0.160 4.630 4.470 0.001 0.000 0.217 92 S C 0.958 175.556 174.600 -0.003 0.000 0.975 92 S CA 0.496 58.694 58.200 -0.002 0.000 0.912 92 S CB -0.527 62.672 63.200 -0.002 0.000 0.776 92 S HN 0.476 nan 8.310 nan 0.000 0.526 93 S N 1.496 117.195 115.700 -0.003 0.000 2.562 93 S HA 0.237 4.708 4.470 0.001 0.000 0.281 93 S C 0.716 175.313 174.600 -0.005 0.000 1.333 93 S CA -0.506 57.692 58.200 -0.004 0.000 1.052 93 S CB 0.369 63.567 63.200 -0.003 0.000 0.884 93 S HN 0.243 nan 8.310 nan 0.000 0.506 94 K N 3.631 124.028 120.400 -0.006 0.000 2.387 94 K HA 0.271 4.591 4.320 0.001 0.000 0.198 94 K C 0.125 176.720 176.600 -0.008 0.000 1.022 94 K CA -0.035 56.248 56.287 -0.007 0.000 1.128 94 K CB -0.402 32.094 32.500 -0.006 0.000 0.853 94 K HN 0.591 nan 8.250 nan 0.000 0.523 95 L N 2.086 123.304 121.223 -0.009 0.000 2.525 95 L HA -0.001 4.340 4.340 0.001 0.000 0.278 95 L C 0.531 177.392 176.870 -0.015 0.000 1.218 95 L CA 0.529 55.362 54.840 -0.011 0.000 0.878 95 L CB 0.220 42.273 42.059 -0.009 0.000 1.127 95 L HN -0.072 nan 8.230 nan 0.000 0.492 96 R N 2.994 123.484 120.500 -0.016 0.000 2.480 96 R HA 0.661 5.002 4.340 0.001 0.000 0.306 96 R C -1.454 174.830 176.300 -0.025 0.000 0.958 96 R CA -0.693 55.394 56.100 -0.022 0.000 0.861 96 R CB 2.295 32.584 30.300 -0.019 0.000 1.171 96 R HN 0.322 nan 8.270 nan 0.000 0.445 97 V N 1.977 121.869 119.914 -0.037 0.000 2.612 97 V HA 0.118 4.239 4.120 0.001 0.000 0.301 97 V C -0.801 175.255 176.094 -0.064 0.000 1.059 97 V CA -0.992 61.282 62.300 -0.044 0.000 0.886 97 V CB 2.123 33.919 31.823 -0.044 0.000 1.007 97 V HN 0.633 nan 8.190 nan 0.000 0.426 98 D N 7.154 127.523 120.400 -0.052 0.000 2.347 98 D HA 0.353 4.993 4.640 0.001 0.000 0.235 98 D C -1.206 175.054 176.300 -0.067 0.000 1.149 98 D CA -2.121 51.843 54.000 -0.061 0.000 0.850 98 D CB 2.074 42.853 40.800 -0.035 0.000 1.061 98 D HN 0.271 nan 8.370 nan 0.000 0.487 99 P HA -0.055 nan 4.420 nan 0.000 0.230 99 P C 0.703 178.002 177.300 -0.002 0.000 1.158 99 P CA 0.553 63.581 63.100 -0.120 0.000 0.769 99 P CB 0.412 31.860 31.700 -0.419 0.000 0.807 100 R N -0.107 120.388 120.500 -0.008 0.000 2.210 100 R HA 0.257 4.597 4.340 0.001 0.000 0.203 100 R C 1.148 177.464 176.300 0.026 0.000 1.010 100 R CA 0.168 56.284 56.100 0.027 0.000 1.008 100 R CB -0.187 30.122 30.300 0.016 0.000 0.923 100 R HN 0.059 nan 8.270 nan 0.000 0.469 101 A N 3.076 125.904 122.820 0.012 0.000 2.396 101 A HA 0.290 4.611 4.320 0.001 0.000 0.279 101 A C -2.255 175.342 177.584 0.022 0.000 1.165 101 A CA -1.576 50.468 52.037 0.012 0.000 0.824 101 A CB -0.057 18.944 19.000 0.001 0.000 1.100 101 A HN -0.070 nan 8.150 nan 0.000 0.516 102 P HA 0.171 nan 4.420 nan 0.000 0.261 102 P C 1.136 178.450 177.300 0.023 0.000 1.183 102 P CA 1.952 65.070 63.100 0.030 0.000 0.761 102 P CB 0.555 32.271 31.700 0.026 0.000 0.785 103 G N 3.098 111.914 108.800 0.028 0.000 2.184 103 G HA2 -0.353 3.607 3.960 0.001 0.000 0.264 103 G HA3 -0.353 3.607 3.960 0.001 0.000 0.264 103 G C 1.179 176.087 174.900 0.013 0.000 0.975 103 G CA 0.455 45.566 45.100 0.017 0.000 0.642 103 G HN 0.656 nan 8.290 nan 0.000 0.536 104 A N 0.157 122.987 122.820 0.016 0.000 1.902 104 A HA 0.237 4.558 4.320 0.001 0.000 0.217 104 A C 2.373 179.961 177.584 0.008 0.000 1.181 104 A CA 1.836 53.877 52.037 0.007 0.000 0.623 104 A CB -0.329 18.671 19.000 0.000 0.000 0.818 104 A HN 0.767 nan 8.150 nan 0.000 0.443 105 I N -0.247 120.336 120.570 0.022 0.000 2.179 105 I HA -0.270 3.901 4.170 0.001 0.000 0.242 105 I C 2.998 179.124 176.117 0.014 0.000 1.088 105 I CA 1.113 62.431 61.300 0.030 0.000 1.357 105 I CB -0.486 37.556 38.000 0.071 0.000 1.051 105 I HN 0.348 nan 8.210 nan 0.000 0.409 106 A N 0.797 123.622 122.820 0.007 0.000 1.940 106 A HA -0.276 4.044 4.320 0.001 0.000 0.219 106 A C 2.411 179.989 177.584 -0.010 0.000 1.176 106 A CA 2.021 54.051 52.037 -0.011 0.000 0.631 106 A CB -0.586 18.401 19.000 -0.020 0.000 0.814 106 A HN 0.379 nan 8.150 nan 0.000 0.446 107 K N -0.310 120.087 120.400 -0.005 0.000 2.026 107 K HA -0.090 4.231 4.320 0.001 0.000 0.208 107 K C 2.048 178.644 176.600 -0.006 0.000 1.048 107 K CA 1.244 57.528 56.287 -0.006 0.000 0.929 107 K CB -0.339 32.159 32.500 -0.004 0.000 0.713 107 K HN 0.363 nan 8.250 nan 0.000 0.439 108 A N 1.089 123.906 122.820 -0.004 0.000 2.125 108 A HA -0.062 4.259 4.320 0.001 0.000 0.219 108 A C 1.906 179.488 177.584 -0.004 0.000 1.156 108 A CA 0.921 52.956 52.037 -0.004 0.000 0.671 108 A CB -0.437 18.561 19.000 -0.003 0.000 0.794 108 A HN 0.337 nan 8.150 nan 0.000 0.459 109 L N -1.302 119.917 121.223 -0.006 0.000 2.465 109 L HA 0.147 4.488 4.340 0.001 0.000 0.224 109 L C 1.636 178.500 176.870 -0.010 0.000 1.145 109 L CA 0.352 55.187 54.840 -0.009 0.000 0.834 109 L CB -1.107 40.943 42.059 -0.015 0.000 0.944 109 L HN 0.628 nan 8.230 nan 0.000 0.451 110 G N 0.614 109.408 108.800 -0.010 0.000 2.598 110 G HA2 -0.368 3.593 3.960 0.001 0.000 0.244 110 G HA3 -0.368 3.593 3.960 0.001 0.000 0.244 110 G C 0.450 175.342 174.900 -0.012 0.000 1.302 110 G CA 0.404 45.498 45.100 -0.010 0.000 0.903 110 G HN 0.295 nan 8.290 nan 0.000 0.575 111 E N -0.437 119.756 120.200 -0.012 0.000 2.107 111 E HA -0.033 4.318 4.350 0.001 0.000 0.191 111 E C 1.801 178.392 176.600 -0.015 0.000 0.982 111 E CA 1.322 57.714 56.400 -0.013 0.000 0.809 111 E CB -0.051 29.642 29.700 -0.011 0.000 0.756 111 E HN 0.413 nan 8.360 nan 0.000 0.459 112 N N -0.636 118.055 118.700 -0.014 0.000 2.166 112 N HA 0.086 4.826 4.740 0.001 0.000 0.213 112 N C 0.116 175.616 175.510 -0.016 0.000 1.222 112 N CA 0.299 53.339 53.050 -0.015 0.000 0.900 112 N CB 1.175 39.654 38.487 -0.012 0.000 1.055 112 N HN -0.002 nan 8.380 nan 0.000 0.515 113 G N 0.908 109.699 108.800 -0.015 0.000 2.554 113 G HA2 0.277 4.237 3.960 0.001 0.000 0.238 113 G HA3 0.277 4.237 3.960 0.001 0.000 0.238 113 G C 0.018 174.907 174.900 -0.018 0.000 1.259 113 G CA -0.166 44.925 45.100 -0.014 0.000 0.843 113 G HN 0.086 nan 8.290 nan 0.000 0.582 114 R N 0.006 120.496 120.500 -0.016 0.000 2.778 114 R HA 0.384 4.725 4.340 0.001 0.000 0.277 114 R C -1.079 175.214 176.300 -0.012 0.000 0.977 114 R CA -1.051 55.036 56.100 -0.021 0.000 0.950 114 R CB 2.086 32.373 30.300 -0.021 0.000 1.165 114 R HN 0.380 nan 8.270 nan 0.000 0.474 115 L N 2.101 123.315 121.223 -0.015 0.000 2.283 115 L HA 0.345 4.686 4.340 0.001 0.000 0.287 115 L C -0.387 176.487 176.870 0.007 0.000 1.073 115 L CA 0.099 54.941 54.840 0.003 0.000 0.822 115 L CB 0.952 43.016 42.059 0.007 0.000 1.186 115 L HN 0.761 nan 8.230 nan 0.000 0.436 116 A N 5.901 128.728 122.820 0.011 0.000 2.451 116 A HA 0.582 4.903 4.320 0.001 0.000 0.266 116 A C -0.357 177.233 177.584 0.011 0.000 1.119 116 A CA 0.210 52.252 52.037 0.009 0.000 0.786 116 A CB -0.106 18.898 19.000 0.007 0.000 1.061 116 A HN 1.082 nan 8.150 nan 0.000 0.503 117 V N 0.250 120.170 119.914 0.010 0.000 3.147 117 V HA 0.906 5.027 4.120 0.001 0.000 0.306 117 V C 0.408 176.504 176.094 0.004 0.000 1.209 117 V CA -0.425 61.878 62.300 0.005 0.000 1.023 117 V CB 1.025 32.869 31.823 0.035 0.000 1.059 117 V HN 1.403 nan 8.190 nan 0.000 0.435 118 G N 0.583 109.376 108.800 -0.012 0.000 2.554 118 G HA2 0.375 4.335 3.960 0.001 0.000 0.238 118 G HA3 0.375 4.335 3.960 0.001 0.000 0.238 118 G C -0.069 174.847 174.900 0.027 0.000 1.259 118 G CA 0.026 45.128 45.100 0.003 0.000 0.843 118 G HN 1.181 nan 8.290 nan 0.000 0.582 119 Q N -0.243 119.575 119.800 0.031 0.000 2.320 119 Q HA 0.046 4.386 4.340 0.001 0.000 0.311 119 Q C 1.788 177.823 176.000 0.059 0.000 1.083 119 Q CA 1.118 56.949 55.803 0.047 0.000 1.001 119 Q CB 0.508 29.268 28.738 0.037 0.000 1.074 119 Q HN 0.651 nan 8.270 nan 0.000 0.379 120 T N 0.527 115.134 114.554 0.088 0.000 3.035 120 T HA 0.036 4.387 4.350 0.001 0.000 0.268 120 T C 1.271 175.980 174.700 0.014 0.000 1.109 120 T CA 0.706 62.851 62.100 0.076 0.000 1.119 120 T CB 0.035 69.021 68.868 0.196 0.000 0.900 120 T HN 0.510 nan 8.240 nan 0.000 0.503 121 A N 1.239 124.081 122.820 0.038 0.000 2.147 121 A HA 0.372 4.693 4.320 0.001 0.000 0.211 121 A C 2.388 180.004 177.584 0.054 0.000 1.160 121 A CA 0.861 52.904 52.037 0.011 0.000 0.781 121 A CB -0.079 18.934 19.000 0.022 0.000 0.842 121 A HN 0.645 nan 8.150 nan 0.000 0.475 122 S N -1.943 113.827 115.700 0.117 0.000 2.930 122 S HA 0.214 4.685 4.470 0.001 0.000 0.253 122 S C 0.231 175.011 174.600 0.299 0.000 1.083 122 S CA 0.222 58.590 58.200 0.279 0.000 0.836 122 S CB -0.416 62.919 63.200 0.225 0.000 0.814 122 S HN 0.057 nan 8.310 nan 0.000 0.467 123 V N 4.912 124.897 119.914 0.118 0.000 2.508 123 V HA 0.240 4.360 4.120 0.001 0.000 0.281 123 V C -1.463 174.679 176.094 0.081 0.000 1.041 123 V CA -1.302 61.037 62.300 0.066 0.000 1.016 123 V CB 0.936 32.777 31.823 0.031 0.000 0.984 123 V HN 0.197 nan 8.190 nan 0.000 0.478 124 P HA -0.235 nan 4.420 nan 0.000 0.216 124 P C 1.536 178.870 177.300 0.058 0.000 1.157 124 P CA 2.097 65.217 63.100 0.032 0.000 0.880 124 P CB 0.198 32.002 31.700 0.173 0.000 0.791 125 A N -0.654 122.278 122.820 0.186 0.000 1.972 125 A HA -0.066 4.254 4.320 0.001 0.000 0.219 125 A C 2.449 180.004 177.584 -0.048 0.000 1.169 125 A CA 1.984 54.018 52.037 -0.006 0.000 0.635 125 A CB -1.776 17.016 19.000 -0.348 0.000 0.810 125 A HN 0.294 nan 8.150 nan 0.000 0.446 126 G N -0.264 108.521 108.800 -0.024 0.000 2.402 126 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 126 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 126 G C 1.680 176.551 174.900 -0.048 0.000 1.162 126 G CA 0.978 46.069 45.100 -0.016 0.000 0.777 126 G HN 0.566 nan 8.290 nan 0.000 0.539 127 K N -0.525 119.814 120.400 -0.101 0.000 2.057 127 K HA -0.042 4.279 4.320 0.001 0.000 0.206 127 K C 2.237 178.718 176.600 -0.198 0.000 1.050 127 K CA 1.087 57.261 56.287 -0.188 0.000 0.935 127 K CB -0.316 32.030 32.500 -0.257 0.000 0.715 127 K HN 0.353 nan 8.250 nan 0.000 0.439 128 Y N 1.089 121.326 120.300 -0.105 0.000 2.128 128 Y HA -0.224 4.327 4.550 0.001 0.000 0.284 128 Y C 2.550 178.284 175.900 -0.277 0.000 1.154 128 Y CA 1.171 59.160 58.100 -0.184 0.000 1.149 128 Y CB -0.862 37.434 38.460 -0.273 0.000 0.976 128 Y HN 0.086 nan 8.280 nan 0.000 0.505 129 A N 0.154 122.900 122.820 -0.124 0.000 1.883 129 A HA -0.170 4.151 4.320 0.001 0.000 0.217 129 A C 2.497 180.009 177.584 -0.121 0.000 1.186 129 A CA 2.165 54.064 52.037 -0.231 0.000 0.624 129 A CB -1.338 17.583 19.000 -0.132 0.000 0.822 129 A HN 0.413 nan 8.150 nan 0.000 0.444 130 A N -0.276 122.491 122.820 -0.088 0.000 1.902 130 A HA 0.151 4.471 4.320 0.001 0.000 0.217 130 A C 2.513 179.925 177.584 -0.287 0.000 1.181 130 A CA 2.192 54.084 52.037 -0.243 0.000 0.623 130 A CB -1.026 17.682 19.000 -0.486 0.000 0.818 130 A HN 1.083 nan 8.150 nan 0.000 0.443 131 A N -0.144 122.565 122.820 -0.186 0.000 1.877 131 A HA 0.161 4.482 4.320 0.001 0.000 0.216 131 A C 2.525 180.093 177.584 -0.026 0.000 1.186 131 A CA 2.157 54.129 52.037 -0.107 0.000 0.620 131 A CB -1.056 17.934 19.000 -0.016 0.000 0.822 131 A HN 1.047 nan 8.150 nan 0.000 0.443 132 A N -0.241 122.569 122.820 -0.017 0.000 1.877 132 A HA -0.037 4.284 4.320 0.001 0.000 0.216 132 A C 2.186 179.819 177.584 0.081 0.000 1.186 132 A CA 1.512 53.559 52.037 0.017 0.000 0.620 132 A CB -0.672 18.172 19.000 -0.258 0.000 0.822 132 A HN 0.466 nan 8.150 nan 0.000 0.443 133 L N -1.028 120.236 121.223 0.070 0.000 2.012 133 L HA -0.227 4.113 4.340 0.001 0.000 0.210 133 L C 2.902 179.914 176.870 0.236 0.000 1.073 133 L CA 1.719 56.703 54.840 0.240 0.000 0.748 133 L CB -0.505 41.798 42.059 0.408 0.000 0.891 133 L HN 0.350 nan 8.230 nan 0.000 0.431 134 R N 0.029 120.600 120.500 0.119 0.000 2.073 134 R HA -0.205 4.136 4.340 0.001 0.000 0.234 134 R C 2.350 178.691 176.300 0.069 0.000 1.134 134 R CA 1.516 57.651 56.100 0.058 0.000 0.952 134 R CB -0.291 29.909 30.300 -0.168 0.000 0.850 134 R HN 0.101 nan 8.270 nan 0.000 0.433 135 K N 1.369 121.801 120.400 0.053 0.000 2.057 135 K HA -0.095 4.226 4.320 0.001 0.000 0.207 135 K C 1.615 178.269 176.600 0.090 0.000 1.049 135 K CA 1.423 57.746 56.287 0.060 0.000 0.931 135 K CB -0.219 32.317 32.500 0.060 0.000 0.714 135 K HN 0.130 nan 8.250 nan 0.000 0.440 136 L N -0.266 121.036 121.223 0.132 0.000 2.599 136 L HA 0.188 4.529 4.340 0.001 0.000 0.230 136 L C 0.959 177.905 176.870 0.126 0.000 1.141 136 L CA 0.351 55.276 54.840 0.141 0.000 0.877 136 L CB -0.401 41.779 42.059 0.202 0.000 1.009 136 L HN 0.567 nan 8.230 nan 0.000 0.447 137 G N 0.227 109.105 108.800 0.129 0.000 2.198 137 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 137 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 137 G C 0.726 175.707 174.900 0.135 0.000 1.025 137 G CA 0.354 45.527 45.100 0.123 0.000 0.769 137 G HN 0.521 nan 8.290 nan 0.000 0.507 138 Q N -1.655 118.251 119.800 0.175 0.000 2.281 138 Q HA 0.099 4.440 4.340 0.001 0.000 0.215 138 Q C 1.925 178.029 176.000 0.174 0.000 0.867 138 Q CA -0.247 55.649 55.803 0.155 0.000 0.940 138 Q CB 0.223 29.059 28.738 0.164 0.000 1.111 138 Q HN 0.793 nan 8.270 nan 0.000 0.513 139 W N 2.782 124.107 121.300 0.041 0.000 2.332 139 W HA -0.232 4.428 4.660 0.001 0.000 0.321 139 W C 0.514 177.046 176.519 0.021 0.000 1.219 139 W CA 1.774 59.136 57.345 0.027 0.000 1.277 139 W CB 0.103 29.574 29.460 0.019 0.000 1.161 139 W HN 0.140 nan 8.180 nan 0.000 0.476 140 D N 0.135 120.546 120.400 0.018 0.000 2.182 140 D HA -0.191 4.449 4.640 0.001 0.000 0.201 140 D C 2.356 178.555 176.300 -0.169 0.000 0.986 140 D CA 2.207 56.140 54.000 -0.112 0.000 0.847 140 D CB -0.669 40.151 40.800 0.032 0.000 0.942 140 D HN 0.223 nan 8.370 nan 0.000 0.467 141 S N -0.252 115.388 115.700 -0.101 0.000 2.481 141 S HA -0.062 4.409 4.470 0.001 0.000 0.231 141 S C 1.793 176.312 174.600 -0.135 0.000 0.996 141 S CA 0.967 59.117 58.200 -0.084 0.000 0.942 141 S CB -0.019 63.165 63.200 -0.027 0.000 0.768 141 S HN 0.233 nan 8.310 nan 0.000 0.520 142 V N -1.129 118.645 119.914 -0.233 0.000 3.451 142 V HA 0.303 4.424 4.120 0.001 0.000 0.288 142 V C 2.000 177.821 176.094 -0.454 0.000 1.502 142 V CA 0.474 62.620 62.300 -0.257 0.000 1.026 142 V CB -0.358 31.373 31.823 -0.152 0.000 0.840 142 V HN 0.483 nan 8.190 nan 0.000 0.437 143 S N 0.728 115.969 115.700 -0.766 0.000 2.400 143 S HA -0.232 4.239 4.470 0.001 0.000 0.232 143 S C 1.643 175.959 174.600 -0.473 0.000 1.025 143 S CA 2.084 59.649 58.200 -1.058 0.000 0.993 143 S CB -1.025 61.389 63.200 -1.309 0.000 0.808 143 S HN 0.763 nan 8.310 nan 0.000 0.478 144 N N 0.713 119.229 118.700 -0.307 0.000 2.268 144 N HA 0.143 4.883 4.740 0.001 0.000 0.204 144 N C 0.321 175.752 175.510 -0.133 0.000 1.124 144 N CA -0.182 52.766 53.050 -0.170 0.000 0.838 144 N CB 0.099 38.514 38.487 -0.120 0.000 0.994 144 N HN 0.382 nan 8.380 nan 0.000 0.489 145 R N 0.579 120.984 120.500 -0.158 0.000 2.659 145 R HA 0.301 4.641 4.340 0.001 0.000 0.418 145 R C -0.544 175.700 176.300 -0.093 0.000 1.076 145 R CA -0.226 55.811 56.100 -0.105 0.000 1.093 145 R CB 0.730 30.973 30.300 -0.095 0.000 1.400 145 R HN 0.083 nan 8.270 nan 0.000 0.583 146 L N 0.709 121.871 121.223 -0.102 0.000 2.375 146 L HA 0.490 4.831 4.340 0.001 0.000 0.271 146 L C 0.507 177.358 176.870 -0.032 0.000 1.107 146 L CA -0.690 54.111 54.840 -0.064 0.000 0.806 146 L CB 1.408 43.430 42.059 -0.061 0.000 1.146 146 L HN 0.059 nan 8.230 nan 0.000 0.447 147 A N 2.530 125.341 122.820 -0.015 0.000 2.838 147 A HA 0.320 4.640 4.320 0.001 0.000 0.337 147 A C -0.058 177.529 177.584 0.004 0.000 1.383 147 A CA -0.542 51.491 52.037 -0.006 0.000 0.985 147 A CB -0.341 18.657 19.000 -0.004 0.000 1.157 147 A HN 0.750 nan 8.150 nan 0.000 0.497 148 E N 1.120 121.325 120.200 0.009 0.000 2.344 148 E HA 0.333 4.684 4.350 0.001 0.000 0.270 148 E C -0.230 176.378 176.600 0.015 0.000 1.021 148 E CA 0.241 56.654 56.400 0.022 0.000 0.887 148 E CB 0.728 30.450 29.700 0.036 0.000 0.997 148 E HN 0.540 nan 8.360 nan 0.000 0.429 149 S N 1.608 117.317 115.700 0.014 0.000 2.600 149 S HA 0.061 4.532 4.470 0.001 0.000 0.300 149 S C 0.856 175.460 174.600 0.007 0.000 1.087 149 S CA -0.916 57.289 58.200 0.008 0.000 0.965 149 S CB 1.455 64.659 63.200 0.006 0.000 1.089 149 S HN 0.694 nan 8.310 nan 0.000 0.496 150 E N 0.450 120.652 120.200 0.003 0.000 2.347 150 E HA 0.007 4.357 4.350 0.001 0.000 0.196 150 E C 0.553 177.151 176.600 -0.003 0.000 1.008 150 E CA 0.636 57.033 56.400 -0.005 0.000 0.852 150 E CB 0.037 29.730 29.700 -0.011 0.000 0.783 150 E HN 0.461 nan 8.360 nan 0.000 0.505 151 S N -1.388 114.319 115.700 0.012 0.000 2.643 151 S HA 0.197 4.668 4.470 0.001 0.000 0.270 151 S C 0.420 175.040 174.600 0.034 0.000 1.166 151 S CA -0.368 57.851 58.200 0.031 0.000 0.815 151 S CB 1.424 64.653 63.200 0.049 0.000 1.139 151 S HN -0.049 nan 8.310 nan 0.000 0.472 152 V N 1.296 121.245 119.914 0.058 0.000 2.490 152 V HA -0.084 4.037 4.120 0.001 0.000 0.250 152 V C 2.366 178.482 176.094 0.037 0.000 1.061 152 V CA 1.728 64.041 62.300 0.022 0.000 1.064 152 V CB -0.775 31.054 31.823 0.009 0.000 0.670 152 V HN 0.804 nan 8.190 nan 0.000 0.461 153 R N 0.105 120.645 120.500 0.066 0.000 2.115 153 R HA 0.132 4.473 4.340 0.001 0.000 0.226 153 R C 2.262 178.578 176.300 0.027 0.000 1.100 153 R CA 1.294 57.424 56.100 0.049 0.000 0.980 153 R CB -1.186 29.144 30.300 0.050 0.000 0.875 153 R HN 0.586 nan 8.270 nan 0.000 0.445 154 A N 1.001 123.835 122.820 0.023 0.000 1.930 154 A HA -0.004 4.316 4.320 0.001 0.000 0.217 154 A C 2.325 179.914 177.584 0.009 0.000 1.175 154 A CA 1.581 53.626 52.037 0.013 0.000 0.627 154 A CB -0.437 18.569 19.000 0.011 0.000 0.815 154 A HN 0.294 nan 8.150 nan 0.000 0.443 155 A N -0.312 122.513 122.820 0.007 0.000 1.873 155 A HA -0.031 4.290 4.320 0.001 0.000 0.215 155 A C 2.112 179.698 177.584 0.003 0.000 1.186 155 A CA 1.670 53.707 52.037 0.001 0.000 0.616 155 A CB -0.693 18.300 19.000 -0.010 0.000 0.823 155 A HN 0.677 nan 8.150 nan 0.000 0.442 156 L N -0.583 120.643 121.223 0.006 0.000 2.043 156 L HA -0.190 4.151 4.340 0.001 0.000 0.212 156 L C 2.509 179.385 176.870 0.009 0.000 1.075 156 L CA 2.600 57.446 54.840 0.010 0.000 0.752 156 L CB -0.411 41.660 42.059 0.020 0.000 0.891 156 L HN 0.553 nan 8.230 nan 0.000 0.432 157 M N -1.602 118.004 119.600 0.009 0.000 2.159 157 M HA -0.227 4.253 4.480 0.001 0.000 0.263 157 M C 2.133 178.436 176.300 0.005 0.000 1.063 157 M CA 1.749 57.053 55.300 0.007 0.000 1.110 157 M CB -0.123 32.481 32.600 0.006 0.000 1.374 157 M HN 0.356 nan 8.290 nan 0.000 0.411 158 L N -0.524 120.702 121.223 0.005 0.000 2.042 158 L HA -0.221 4.119 4.340 0.001 0.000 0.210 158 L C 2.299 179.171 176.870 0.004 0.000 1.076 158 L CA 1.100 55.942 54.840 0.003 0.000 0.749 158 L CB -0.735 41.326 42.059 0.003 0.000 0.893 158 L HN 0.222 nan 8.230 nan 0.000 0.432 159 V N -1.448 118.469 119.914 0.005 0.000 2.379 159 V HA -0.238 3.883 4.120 0.001 0.000 0.245 159 V C 2.631 178.728 176.094 0.005 0.000 1.044 159 V CA 1.804 64.107 62.300 0.006 0.000 1.036 159 V CB -0.204 31.624 31.823 0.008 0.000 0.664 159 V HN 0.422 nan 8.190 nan 0.000 0.453 160 S N 0.002 115.705 115.700 0.005 0.000 2.370 160 S HA -0.221 4.249 4.470 0.001 0.000 0.226 160 S C 2.055 176.657 174.600 0.003 0.000 1.033 160 S CA 1.606 59.808 58.200 0.004 0.000 1.011 160 S CB -0.272 62.932 63.200 0.005 0.000 0.852 160 S HN 0.571 nan 8.310 nan 0.000 0.457 161 R N -0.136 120.366 120.500 0.003 0.000 2.323 161 R HA 0.144 4.484 4.340 0.001 0.000 0.198 161 R C 1.541 177.841 176.300 0.001 0.000 0.988 161 R CA 0.541 56.642 56.100 0.002 0.000 1.041 161 R CB -0.256 30.045 30.300 0.002 0.000 0.926 161 R HN 0.555 nan 8.270 nan 0.000 0.476 162 G N 1.329 110.130 108.800 0.001 0.000 2.143 162 G HA2 -0.309 3.652 3.960 0.001 0.000 0.248 162 G HA3 -0.309 3.652 3.960 0.001 0.000 0.248 162 G C 0.445 175.345 174.900 -0.000 0.000 0.991 162 G CA 0.460 45.560 45.100 0.000 0.000 0.689 162 G HN 0.462 nan 8.290 nan 0.000 0.522 163 E N -0.284 119.916 120.200 0.000 0.000 2.447 163 E HA 0.467 4.817 4.350 0.001 0.000 0.195 163 E C 1.124 177.723 176.600 -0.001 0.000 1.028 163 E CA 0.648 57.047 56.400 -0.001 0.000 0.876 163 E CB 0.425 30.125 29.700 -0.001 0.000 0.885 163 E HN 0.827 nan 8.360 nan 0.000 0.500 164 A N 1.316 124.136 122.820 0.000 0.000 2.398 164 A HA 0.380 4.700 4.320 0.001 0.000 0.301 164 A C -2.239 175.346 177.584 0.002 0.000 1.041 164 A CA -1.367 50.670 52.037 0.000 0.000 0.711 164 A CB 1.081 20.082 19.000 0.002 0.000 1.240 164 A HN -0.166 nan 8.150 nan 0.000 0.420 165 P HA 0.094 nan 4.420 nan 0.000 0.225 165 P C -0.024 177.279 177.300 0.005 0.000 1.156 165 P CA 0.811 63.912 63.100 0.001 0.000 0.787 165 P CB 0.261 31.960 31.700 -0.001 0.000 0.802 166 L N -1.940 119.289 121.223 0.010 0.000 2.424 166 L HA 0.767 5.108 4.340 0.001 0.000 0.258 166 L C -0.041 176.845 176.870 0.027 0.000 0.995 166 L CA -0.875 53.977 54.840 0.020 0.000 0.821 166 L CB 2.449 44.524 42.059 0.027 0.000 1.383 166 L HN -0.129 nan 8.230 nan 0.000 0.410 167 G N 1.067 109.890 108.800 0.039 0.000 2.690 167 G HA2 0.741 4.702 3.960 0.001 0.000 0.291 167 G HA3 0.741 4.702 3.960 0.001 0.000 0.291 167 G C -1.750 173.191 174.900 0.068 0.000 1.403 167 G CA -0.465 44.658 45.100 0.039 0.000 0.864 167 G HN 0.377 nan 8.290 nan 0.000 0.480 168 I N 1.265 121.865 120.570 0.049 0.000 2.410 168 I HA 0.529 4.700 4.170 0.001 0.000 0.286 168 I C 0.182 176.257 176.117 -0.069 0.000 1.009 168 I CA -0.923 60.410 61.300 0.055 0.000 1.111 168 I CB 1.598 39.614 38.000 0.026 0.000 1.262 168 I HN 0.490 nan 8.210 nan 0.000 0.443 169 V N 2.718 122.583 119.914 -0.081 0.000 3.084 169 V HA 0.567 4.688 4.120 0.001 0.000 0.311 169 V C -1.101 174.845 176.094 -0.246 0.000 1.311 169 V CA -0.889 61.289 62.300 -0.203 0.000 1.062 169 V CB 1.660 33.443 31.823 -0.068 0.000 1.113 169 V HN 0.423 nan 8.190 nan 0.000 0.468 170 Y N 0.439 120.758 120.300 0.031 0.000 2.316 170 Y HA 0.634 5.185 4.550 0.001 0.000 0.324 170 Y C 1.758 177.639 175.900 -0.033 0.000 1.267 170 Y CA 0.674 58.772 58.100 -0.004 0.000 1.311 170 Y CB 1.077 39.547 38.460 0.016 0.000 1.267 170 Y HN 0.846 nan 8.280 nan 0.000 0.516 171 G N 0.117 108.997 108.800 0.134 0.000 2.469 171 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 171 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 171 G C 1.653 176.522 174.900 -0.051 0.000 1.150 171 G CA 1.436 46.550 45.100 0.024 0.000 0.763 171 G HN 0.679 nan 8.290 nan 0.000 0.561 172 S N 0.661 116.265 115.700 -0.161 0.000 2.402 172 S HA -0.094 4.377 4.470 0.001 0.000 0.229 172 S C 1.767 176.307 174.600 -0.100 0.000 1.021 172 S CA 1.555 59.564 58.200 -0.318 0.000 0.974 172 S CB -0.211 62.406 63.200 -0.972 0.000 0.800 172 S HN 0.337 nan 8.310 nan 0.000 0.484 173 D N 2.601 123.019 120.400 0.029 0.000 2.097 173 D HA 0.012 4.652 4.640 0.001 0.000 0.195 173 D C 2.322 178.639 176.300 0.028 0.000 0.989 173 D CA 1.496 55.537 54.000 0.069 0.000 0.827 173 D CB -0.691 40.173 40.800 0.107 0.000 0.966 173 D HN 0.559 nan 8.370 nan 0.000 0.456 174 A N 1.083 123.914 122.820 0.018 0.000 1.902 174 A HA -0.207 4.114 4.320 0.001 0.000 0.217 174 A C 2.195 179.777 177.584 -0.003 0.000 1.181 174 A CA 1.681 53.723 52.037 0.008 0.000 0.623 174 A CB -0.556 18.450 19.000 0.009 0.000 0.818 174 A HN 0.145 nan 8.150 nan 0.000 0.443 175 R N -0.398 120.091 120.500 -0.019 0.000 2.115 175 R HA -0.027 4.313 4.340 0.001 0.000 0.230 175 R C 1.993 178.288 176.300 -0.008 0.000 1.111 175 R CA 1.261 57.348 56.100 -0.021 0.000 0.976 175 R CB -0.325 29.948 30.300 -0.046 0.000 0.870 175 R HN 0.417 nan 8.270 nan 0.000 0.445 176 A N -0.239 122.581 122.820 -0.001 0.000 2.206 176 A HA -0.031 4.289 4.320 0.001 0.000 0.211 176 A C 0.053 177.643 177.584 0.011 0.000 1.158 176 A CA 0.707 52.752 52.037 0.013 0.000 0.761 176 A CB 0.168 19.186 19.000 0.030 0.000 0.801 176 A HN 0.338 nan 8.150 nan 0.000 0.473 177 D N -1.333 119.073 120.400 0.009 0.000 2.336 177 D HA 0.496 5.137 4.640 0.001 0.000 0.248 177 D C 0.482 176.785 176.300 0.005 0.000 1.326 177 D CA 0.260 54.264 54.000 0.007 0.000 0.973 177 D CB 1.071 41.877 40.800 0.010 0.000 1.255 177 D HN 0.003 nan 8.370 nan 0.000 0.558 178 A N 3.599 126.421 122.820 0.003 0.000 2.248 178 A HA -0.069 4.252 4.320 0.001 0.000 0.210 178 A C 1.655 179.240 177.584 0.002 0.000 1.174 178 A CA 0.782 52.820 52.037 0.002 0.000 0.750 178 A CB -0.095 18.905 19.000 0.001 0.000 0.780 178 A HN 0.474 nan 8.150 nan 0.000 0.478 179 K N -0.341 120.060 120.400 0.003 0.000 2.459 179 K HA 0.103 4.424 4.320 0.001 0.000 0.193 179 K C 0.430 177.032 176.600 0.003 0.000 1.030 179 K CA 0.596 56.885 56.287 0.002 0.000 1.026 179 K CB 0.024 32.525 32.500 0.003 0.000 0.809 179 K HN 0.523 nan 8.250 nan 0.000 0.504 180 V N -0.996 118.920 119.914 0.004 0.000 3.019 180 V HA 0.585 4.705 4.120 0.001 0.000 0.317 180 V C -0.922 175.173 176.094 0.002 0.000 1.094 180 V CA -1.291 61.011 62.300 0.004 0.000 1.000 180 V CB 1.840 33.667 31.823 0.007 0.000 1.060 180 V HN 0.191 nan 8.190 nan 0.000 0.443 181 R N 0.998 121.499 120.500 0.001 0.000 2.744 181 R HA 0.815 5.155 4.340 0.001 0.000 0.279 181 R C -1.697 174.602 176.300 -0.002 0.000 0.977 181 R CA -0.862 55.237 56.100 -0.002 0.000 0.906 181 R CB 1.950 32.247 30.300 -0.004 0.000 1.197 181 R HN 0.527 nan 8.270 nan 0.000 0.463 182 V N 3.270 123.182 119.914 -0.005 0.000 2.470 182 V HA 0.015 4.136 4.120 0.001 0.000 0.276 182 V C 1.143 177.225 176.094 -0.021 0.000 1.040 182 V CA -0.178 62.117 62.300 -0.008 0.000 1.008 182 V CB 1.254 33.074 31.823 -0.006 0.000 0.990 182 V HN 0.743 nan 8.190 nan 0.000 0.477 183 V N 4.113 124.009 119.914 -0.030 0.000 2.599 183 V HA 0.325 4.446 4.120 0.001 0.000 0.245 183 V C 0.868 176.917 176.094 -0.074 0.000 1.046 183 V CA 1.544 63.817 62.300 -0.045 0.000 1.065 183 V CB 0.035 31.831 31.823 -0.045 0.000 0.703 183 V HN 0.964 nan 8.190 nan 0.000 0.464 184 A N -1.332 121.424 122.820 -0.107 0.000 2.612 184 A HA 0.666 4.987 4.320 0.001 0.000 0.293 184 A C -0.644 176.844 177.584 -0.161 0.000 1.075 184 A CA -0.349 51.594 52.037 -0.157 0.000 0.680 184 A CB 1.332 20.180 19.000 -0.252 0.000 1.279 184 A HN 0.030 nan 8.150 nan 0.000 0.411 185 T N 1.329 115.808 114.554 -0.124 0.000 2.794 185 T HA 0.576 4.927 4.350 0.001 0.000 0.280 185 T C -0.546 174.117 174.700 -0.063 0.000 0.987 185 T CA 0.092 62.172 62.100 -0.034 0.000 0.993 185 T CB 0.155 69.041 68.868 0.031 0.000 0.939 185 T HN 0.323 nan 8.240 nan 0.000 0.449 186 F N 4.920 124.924 119.950 0.090 0.000 2.529 186 F HA 0.257 4.785 4.527 0.001 0.000 0.365 186 F C -1.329 174.537 175.800 0.109 0.000 1.102 186 F CA -1.735 56.339 58.000 0.123 0.000 1.271 186 F CB 0.248 39.369 39.000 0.202 0.000 1.120 186 F HN 0.325 nan 8.300 nan 0.000 0.579 187 P HA -0.024 nan 4.420 nan 0.000 0.269 187 P C 0.080 177.393 177.300 0.022 0.000 1.209 187 P CA -0.091 63.068 63.100 0.098 0.000 0.776 187 P CB 0.831 32.572 31.700 0.067 0.000 0.876 188 D N 1.662 122.038 120.400 -0.040 0.000 2.158 188 D HA -0.204 4.436 4.640 0.001 0.000 0.197 188 D C 1.158 177.316 176.300 -0.237 0.000 0.995 188 D CA 1.929 55.834 54.000 -0.158 0.000 0.846 188 D CB -0.523 40.234 40.800 -0.071 0.000 0.941 188 D HN 0.607 nan 8.370 nan 0.000 0.456 189 D N -0.232 120.102 120.400 -0.111 0.000 2.371 189 D HA -0.092 4.548 4.640 0.001 0.000 0.221 189 D C 1.683 177.941 176.300 -0.071 0.000 0.986 189 D CA 0.866 54.820 54.000 -0.077 0.000 0.899 189 D CB -0.131 40.654 40.800 -0.026 0.000 0.902 189 D HN 0.127 nan 8.370 nan 0.000 0.530 190 S N -1.049 114.602 115.700 -0.083 0.000 2.501 190 S HA 0.023 4.494 4.470 0.001 0.000 0.220 190 S C 0.348 174.989 174.600 0.068 0.000 0.997 190 S CA 0.106 58.330 58.200 0.040 0.000 0.919 190 S CB -0.681 62.635 63.200 0.193 0.000 0.778 190 S HN 0.688 nan 8.310 nan 0.000 0.523 191 H N -1.726 117.383 119.070 0.065 0.000 2.990 191 H HA 0.718 5.274 4.556 0.001 0.000 0.343 191 H C -1.750 173.643 175.328 0.109 0.000 1.270 191 H CA -1.176 54.923 56.048 0.084 0.000 1.118 191 H CB -0.245 29.585 29.762 0.112 0.000 1.861 191 H HN -0.161 nan 8.280 nan 0.000 0.544 192 D N 0.413 121.007 120.400 0.323 0.000 2.423 192 D HA 0.322 4.963 4.640 0.001 0.000 0.238 192 D C 0.364 176.869 176.300 0.342 0.000 1.142 192 D CA 0.524 54.682 54.000 0.264 0.000 0.884 192 D CB 0.520 41.480 40.800 0.267 0.000 1.199 192 D HN 0.832 nan 8.370 nan 0.000 0.438 193 A N 2.381 125.300 122.820 0.166 0.000 2.567 193 A HA 0.044 4.365 4.320 0.001 0.000 0.240 193 A C 0.494 178.171 177.584 0.155 0.000 1.053 193 A CA 0.072 52.185 52.037 0.125 0.000 0.755 193 A CB -0.298 18.749 19.000 0.078 0.000 0.978 193 A HN 0.547 nan 8.150 nan 0.000 0.507 194 I N 3.250 123.817 120.570 -0.005 0.000 2.363 194 I HA 0.227 4.397 4.170 0.001 0.000 0.292 194 I C -0.443 175.694 176.117 0.033 0.000 1.075 194 I CA 0.161 61.315 61.300 -0.243 0.000 1.333 194 I CB 0.658 38.381 38.000 -0.461 0.000 1.415 194 I HN 0.292 nan 8.210 nan 0.000 0.502 195 V N 7.282 127.259 119.914 0.106 0.000 2.588 195 V HA 0.318 4.438 4.120 0.001 0.000 0.304 195 V C -0.975 175.163 176.094 0.074 0.000 1.042 195 V CA -0.760 61.620 62.300 0.132 0.000 0.877 195 V CB 1.781 33.666 31.823 0.103 0.000 0.996 195 V HN 0.329 nan 8.190 nan 0.000 0.425 196 Y N 6.158 126.422 120.300 -0.061 0.000 2.491 196 Y HA 0.459 5.010 4.550 0.002 0.000 0.334 196 Y C -2.147 173.650 175.900 -0.172 0.000 0.969 196 Y CA -2.886 55.136 58.100 -0.130 0.000 1.241 196 Y CB 1.414 39.741 38.460 -0.221 0.000 1.105 196 Y HN 0.418 nan 8.280 nan 0.000 0.503 197 P HA 0.215 nan 4.420 nan 0.000 0.281 197 P C -0.736 176.436 177.300 -0.214 0.000 1.249 197 P CA -0.275 62.755 63.100 -0.116 0.000 0.810 197 P CB 2.677 34.338 31.700 -0.065 0.000 1.008 198 V N 1.472 121.200 119.914 -0.311 0.000 2.715 198 V HA 0.814 4.935 4.120 0.001 0.000 0.310 198 V C -0.920 175.029 176.094 -0.242 0.000 1.054 198 V CA -0.804 61.317 62.300 -0.299 0.000 0.928 198 V CB 1.423 33.037 31.823 -0.348 0.000 1.007 198 V HN 0.846 nan 8.190 nan 0.000 0.437 199 A N 4.751 127.527 122.820 -0.074 0.000 2.486 199 A HA 0.937 5.258 4.320 0.001 0.000 0.300 199 A C -0.347 177.275 177.584 0.064 0.000 1.048 199 A CA -0.216 51.828 52.037 0.012 0.000 0.696 199 A CB 1.716 20.773 19.000 0.095 0.000 1.278 199 A HN 1.907 nan 8.150 nan 0.000 0.405 200 A N 2.210 125.068 122.820 0.062 0.000 2.366 200 A HA 0.570 4.890 4.320 0.001 0.000 0.272 200 A C 0.053 177.669 177.584 0.053 0.000 1.135 200 A CA -0.322 51.754 52.037 0.066 0.000 0.804 200 A CB -0.027 19.013 19.000 0.066 0.000 1.064 200 A HN 0.785 nan 8.150 nan 0.000 0.499 201 L N 2.645 123.886 121.223 0.030 0.000 2.426 201 L HA 0.089 4.429 4.340 0.001 0.000 0.271 201 L C 1.787 178.658 176.870 0.002 0.000 1.169 201 L CA 0.485 55.329 54.840 0.007 0.000 0.836 201 L CB 0.524 42.554 42.059 -0.048 0.000 1.112 201 L HN 1.075 nan 8.230 nan 0.000 0.465 202 K N 3.154 123.557 120.400 0.005 0.000 2.074 202 K HA -0.203 4.117 4.320 0.001 0.000 0.209 202 K C 1.234 177.831 176.600 -0.006 0.000 1.048 202 K CA 1.969 58.259 56.287 0.005 0.000 0.926 202 K CB 0.171 32.673 32.500 0.004 0.000 0.713 202 K HN 0.775 nan 8.250 nan 0.000 0.444 203 N N 0.102 118.790 118.700 -0.020 0.000 2.398 203 N HA -0.065 4.675 4.740 0.001 0.000 0.188 203 N C -0.137 175.354 175.510 -0.032 0.000 1.122 203 N CA 0.068 53.102 53.050 -0.026 0.000 0.866 203 N CB 0.147 38.612 38.487 -0.036 0.000 0.970 203 N HN -0.039 nan 8.380 nan 0.000 0.462 204 S N 1.312 116.994 115.700 -0.031 0.000 2.525 204 S HA 0.027 4.498 4.470 0.001 0.000 0.285 204 S C 0.981 175.571 174.600 -0.017 0.000 1.283 204 S CA -0.482 57.698 58.200 -0.033 0.000 1.072 204 S CB 0.054 63.238 63.200 -0.027 0.000 0.867 204 S HN 0.554 nan 8.310 nan 0.000 0.492 205 N N 4.085 122.773 118.700 -0.021 0.000 2.230 205 N HA 0.006 4.747 4.740 0.001 0.000 0.202 205 N C -0.279 175.228 175.510 -0.005 0.000 1.119 205 N CA -0.254 52.789 53.050 -0.011 0.000 0.851 205 N CB -0.327 38.151 38.487 -0.014 0.000 0.990 205 N HN 0.416 nan 8.380 nan 0.000 0.497 206 N N 2.055 120.751 118.700 -0.007 0.000 2.430 206 N HA 0.205 4.945 4.740 0.001 0.000 0.265 206 N C -1.754 173.769 175.510 0.022 0.000 1.100 206 N CA -1.511 51.540 53.050 0.001 0.000 0.961 206 N CB 1.692 40.172 38.487 -0.013 0.000 1.075 206 N HN -0.061 nan 8.380 nan 0.000 0.478 207 P HA -0.005 nan 4.420 nan 0.000 0.222 207 P C 0.500 177.845 177.300 0.075 0.000 1.147 207 P CA 0.723 63.851 63.100 0.047 0.000 0.790 207 P CB 0.282 32.006 31.700 0.041 0.000 0.780 208 A N -1.241 121.627 122.820 0.080 0.000 2.167 208 A HA -0.038 4.283 4.320 0.001 0.000 0.214 208 A C 2.034 179.699 177.584 0.136 0.000 1.151 208 A CA 1.340 53.460 52.037 0.138 0.000 0.735 208 A CB -1.481 17.608 19.000 0.149 0.000 0.802 208 A HN 0.110 nan 8.150 nan 0.000 0.467 209 T N 0.520 115.124 114.554 0.084 0.000 2.674 209 T HA -0.103 4.248 4.350 0.001 0.000 0.265 209 T C 2.298 177.079 174.700 0.135 0.000 1.039 209 T CA 1.769 63.922 62.100 0.088 0.000 1.150 209 T CB -0.425 68.471 68.868 0.047 0.000 0.864 209 T HN 0.588 nan 8.240 nan 0.000 0.427 210 A N 1.444 124.331 122.820 0.113 0.000 1.902 210 A HA 0.123 4.444 4.320 0.001 0.000 0.217 210 A C 2.654 180.326 177.584 0.146 0.000 1.181 210 A CA 1.956 54.062 52.037 0.115 0.000 0.623 210 A CB -1.176 17.878 19.000 0.091 0.000 0.818 210 A HN 0.515 nan 8.150 nan 0.000 0.443 211 A N -1.206 121.722 122.820 0.179 0.000 1.908 211 A HA -0.084 4.236 4.320 0.001 0.000 0.218 211 A C 2.061 179.815 177.584 0.284 0.000 1.181 211 A CA 1.754 53.943 52.037 0.253 0.000 0.627 211 A CB -0.709 18.477 19.000 0.309 0.000 0.818 211 A HN 0.705 nan 8.150 nan 0.000 0.445 212 F N 0.625 120.558 119.950 -0.028 0.000 2.113 212 F HA -0.106 4.421 4.527 0.000 0.000 0.297 212 F C 2.256 178.042 175.800 -0.023 0.000 1.103 212 F CA 1.750 59.517 58.000 -0.388 0.000 1.248 212 F CB -0.427 38.227 39.000 -0.578 0.000 0.999 212 F HN 0.018 nan 8.300 nan 0.000 0.475 213 V N -0.260 119.659 119.914 0.008 0.000 2.332 213 V HA -0.318 3.803 4.120 0.001 0.000 0.248 213 V C 2.486 178.594 176.094 0.024 0.000 1.055 213 V CA 2.193 64.478 62.300 -0.024 0.000 1.038 213 V CB -1.107 30.772 31.823 0.093 0.000 0.651 213 V HN 0.372 nan 8.190 nan 0.000 0.450 214 S N -1.529 114.226 115.700 0.091 0.000 2.368 214 S HA -0.258 4.212 4.470 0.001 0.000 0.225 214 S C 1.504 176.152 174.600 0.081 0.000 1.030 214 S CA 1.722 59.974 58.200 0.086 0.000 0.999 214 S CB -0.512 62.749 63.200 0.102 0.000 0.844 214 S HN 0.801 nan 8.310 nan 0.000 0.459 215 W N 2.413 123.674 121.300 -0.064 0.000 2.374 215 W HA -0.024 4.636 4.660 -0.000 0.000 0.288 215 W C 1.435 177.885 176.519 -0.115 0.000 1.218 215 W CA 0.847 58.179 57.345 -0.022 0.000 1.245 215 W CB -0.327 29.229 29.460 0.160 0.000 1.126 215 W HN 0.182 nan 8.180 nan 0.000 0.545 216 L N 0.390 121.544 121.223 -0.116 0.000 2.265 216 L HA -0.091 4.250 4.340 0.001 0.000 0.215 216 L C 2.415 179.148 176.870 -0.228 0.000 1.117 216 L CA 1.289 55.995 54.840 -0.225 0.000 0.782 216 L CB -1.151 40.769 42.059 -0.231 0.000 0.914 216 L HN 0.244 nan 8.230 nan 0.000 0.441 217 G N -1.054 107.643 108.800 -0.173 0.000 3.042 217 G HA2 -0.025 3.936 3.960 0.001 0.000 0.212 217 G HA3 -0.025 3.936 3.960 0.001 0.000 0.212 217 G C 0.725 175.509 174.900 -0.193 0.000 1.166 217 G CA 0.370 45.385 45.100 -0.142 0.000 0.767 217 G HN 0.392 nan 8.290 nan 0.000 0.546 218 S N -0.533 114.973 115.700 -0.322 0.000 2.632 218 S HA 0.272 4.742 4.470 0.001 0.000 0.267 218 S C 1.367 175.780 174.600 -0.311 0.000 1.276 218 S CA -0.184 57.826 58.200 -0.317 0.000 0.998 218 S CB 2.073 65.026 63.200 -0.411 0.000 0.953 218 S HN 0.188 nan 8.310 nan 0.000 0.547 219 K N 1.394 121.673 120.400 -0.201 0.000 2.020 219 K HA -0.079 4.241 4.320 0.001 0.000 0.212 219 K C -0.750 175.748 176.600 -0.169 0.000 1.050 219 K CA 1.760 57.961 56.287 -0.143 0.000 0.929 219 K CB -1.305 31.145 32.500 -0.084 0.000 0.714 219 K HN 0.610 nan 8.250 nan 0.000 0.443 220 P HA -0.106 nan 4.420 nan 0.000 0.218 220 P C 0.980 178.118 177.300 -0.270 0.000 1.149 220 P CA 1.638 64.644 63.100 -0.156 0.000 0.817 220 P CB 0.003 31.676 31.700 -0.044 0.000 0.785 221 A N 0.995 123.457 122.820 -0.597 0.000 1.873 221 A HA -0.145 4.175 4.320 0.001 0.000 0.215 221 A C 2.306 179.768 177.584 -0.204 0.000 1.186 221 A CA 1.575 53.203 52.037 -0.681 0.000 0.616 221 A CB -1.099 17.165 19.000 -1.227 0.000 0.823 221 A HN 0.080 nan 8.150 nan 0.000 0.442 222 K N -0.228 120.089 120.400 -0.139 0.000 2.113 222 K HA -0.154 4.166 4.320 0.001 0.000 0.208 222 K C 2.225 178.842 176.600 0.029 0.000 1.047 222 K CA 1.221 57.522 56.287 0.024 0.000 0.928 222 K CB -0.335 32.139 32.500 -0.044 0.000 0.716 222 K HN 0.464 nan 8.250 nan 0.000 0.446 223 A N 1.263 124.051 122.820 -0.053 0.000 1.933 223 A HA -0.140 4.181 4.320 0.001 0.000 0.218 223 A C 2.077 179.630 177.584 -0.052 0.000 1.175 223 A CA 1.211 53.226 52.037 -0.037 0.000 0.628 223 A CB -0.498 18.474 19.000 -0.046 0.000 0.814 223 A HN 0.177 nan 8.150 nan 0.000 0.444 224 I N -1.622 118.858 120.570 -0.151 0.000 2.142 224 I HA -0.263 3.908 4.170 0.001 0.000 0.240 224 I C 2.249 178.226 176.117 -0.233 0.000 1.078 224 I CA 1.498 62.648 61.300 -0.249 0.000 1.343 224 I CB -0.429 37.303 38.000 -0.447 0.000 1.046 224 I HN 0.316 nan 8.210 nan 0.000 0.405 225 F N 0.846 120.787 119.950 -0.014 0.000 2.146 225 F HA -0.153 4.376 4.527 0.002 0.000 0.298 225 F C 2.614 178.516 175.800 0.171 0.000 1.096 225 F CA 1.229 59.249 58.000 0.034 0.000 1.275 225 F CB -1.105 37.788 39.000 -0.179 0.000 1.008 225 F HN -0.011 nan 8.300 nan 0.000 0.480 226 A N 0.381 123.341 122.820 0.234 0.000 1.877 226 A HA -0.196 4.124 4.320 0.001 0.000 0.216 226 A C 2.332 179.978 177.584 0.103 0.000 1.186 226 A CA 1.581 53.707 52.037 0.147 0.000 0.620 226 A CB -0.715 18.333 19.000 0.080 0.000 0.822 226 A HN 0.298 nan 8.150 nan 0.000 0.443 227 R N -0.976 119.565 120.500 0.069 0.000 2.127 227 R HA -0.065 4.276 4.340 0.001 0.000 0.238 227 R C 1.556 177.889 176.300 0.055 0.000 1.134 227 R CA 1.124 57.249 56.100 0.041 0.000 0.975 227 R CB -0.184 30.126 30.300 0.016 0.000 0.865 227 R HN 0.309 nan 8.270 nan 0.000 0.447 228 R N -0.442 120.128 120.500 0.117 0.000 2.310 228 R HA 0.096 4.436 4.340 0.001 0.000 0.202 228 R C 0.938 177.236 176.300 -0.004 0.000 0.933 228 R CA 0.703 56.878 56.100 0.124 0.000 1.054 228 R CB 0.592 31.067 30.300 0.292 0.000 0.985 228 R HN 0.475 nan 8.270 nan 0.000 0.489 229 G N 0.793 109.592 108.800 -0.002 0.000 2.144 229 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 229 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 229 G C -0.155 174.583 174.900 -0.270 0.000 0.988 229 G CA -0.480 44.536 45.100 -0.140 0.000 0.659 229 G HN 0.216 nan 8.290 nan 0.000 0.522 230 F N 2.468 122.414 119.950 -0.005 0.000 2.396 230 F HA 0.571 5.098 4.527 0.001 0.000 0.343 230 F C 1.357 177.132 175.800 -0.041 0.000 1.104 230 F CA -0.030 57.931 58.000 -0.064 0.000 1.161 230 F CB 1.410 40.337 39.000 -0.123 0.000 1.146 230 F HN 0.234 nan 8.300 nan 0.000 0.522 231 S N 3.325 119.095 115.700 0.117 0.000 2.603 231 S HA 0.635 5.106 4.470 0.001 0.000 0.268 231 S C -0.661 173.974 174.600 0.059 0.000 1.317 231 S CA -0.900 57.343 58.200 0.072 0.000 1.012 231 S CB 0.793 64.021 63.200 0.047 0.000 0.926 231 S HN 0.539 nan 8.310 nan 0.000 0.539 232 L N 1.563 122.805 121.223 0.031 0.000 2.307 232 L HA 0.551 4.892 4.340 0.001 0.000 0.284 232 L C 0.130 176.997 176.870 -0.007 0.000 1.023 232 L CA -1.010 53.829 54.840 -0.002 0.000 0.810 232 L CB 1.536 43.597 42.059 0.003 0.000 1.231 232 L HN 0.574 nan 8.230 nan 0.000 0.423 233 K N 0.000 120.388 120.400 -0.020 0.000 2.780 233 K HA 0.000 4.321 4.320 0.001 0.000 0.191 233 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 233 K CB 0.000 32.508 32.500 0.013 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543