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 3fa3_1_H DATA FIRST_RESID 2 DATA SEQUENCE PMVTAATSLR RALENPDSFI VAPGVYDGLS ARVALSAGFD ALYMTGAGTA DATA SEQUENCE ASVHGQADLG ICTLNDMRAN AEMISNISPS TPVIADADTG YGGPIMVART DATA SEQUENCE TEQYSRSGVA AFHIEDQVQT KRCGHLAGKI LVDTDTYVTR IRAAVQARQR DATA SEQUENCE IGSDIVVIAR TDSLQTHGYE ESVARLRAAR DAGADVGFLE GITSREMARQ DATA SEQUENCE VIQDLAGWPL LLNMVEHGAT PSISAAEAKE MGFRIIIFPF AALGPAVAAM DATA SEQUENCE REAMEKLKRD GIPGLDKEMT PQMLFRVCGL DESMKVDAQA GGAAFDGGVD DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.103 63.100 0.005 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 M N 1.760 121.362 119.600 0.005 0.000 2.219 3 M HA 0.290 4.770 4.480 0.000 0.000 0.353 3 M C 0.092 176.396 176.300 0.006 0.000 1.304 3 M CA 0.006 55.308 55.300 0.004 0.000 1.115 3 M CB 0.828 33.430 32.600 0.003 0.000 1.664 3 M HN 0.046 nan 8.290 nan 0.000 0.459 4 V N 1.969 121.886 119.914 0.006 0.000 2.850 4 V HA 0.645 4.765 4.120 0.000 0.000 0.315 4 V C -0.027 176.073 176.094 0.010 0.000 1.064 4 V CA -0.604 61.701 62.300 0.009 0.000 0.979 4 V CB 2.013 33.842 31.823 0.009 0.000 1.039 4 V HN 0.849 nan 8.190 nan 0.000 0.452 5 T N 0.889 115.451 114.554 0.015 0.000 3.032 5 T HA 0.533 4.884 4.350 0.000 0.000 0.312 5 T C 0.746 175.459 174.700 0.022 0.000 1.078 5 T CA 0.272 62.381 62.100 0.016 0.000 1.028 5 T CB 1.576 70.456 68.868 0.021 0.000 1.091 5 T HN 0.942 nan 8.240 nan 0.000 0.457 6 A N 3.607 126.438 122.820 0.019 0.000 2.084 6 A HA 0.106 4.426 4.320 0.000 0.000 0.221 6 A C 2.526 180.130 177.584 0.034 0.000 1.161 6 A CA 2.393 54.444 52.037 0.023 0.000 0.653 6 A CB -1.034 17.977 19.000 0.019 0.000 0.802 6 A HN 1.277 nan 8.150 nan 0.000 0.457 7 A N -0.604 122.242 122.820 0.044 0.000 1.927 7 A HA -0.189 4.131 4.320 0.000 0.000 0.220 7 A C 2.336 179.950 177.584 0.050 0.000 1.185 7 A CA 2.575 54.647 52.037 0.060 0.000 0.639 7 A CB -1.364 17.680 19.000 0.074 0.000 0.820 7 A HN 0.510 nan 8.150 nan 0.000 0.451 8 T N 0.460 115.039 114.554 0.041 0.000 2.674 8 T HA -0.129 4.221 4.350 0.000 0.000 0.265 8 T C 2.222 176.941 174.700 0.031 0.000 1.039 8 T CA 1.851 63.972 62.100 0.035 0.000 1.150 8 T CB -0.597 68.289 68.868 0.030 0.000 0.864 8 T HN 0.613 nan 8.240 nan 0.000 0.427 9 S N 1.982 117.699 115.700 0.027 0.000 2.402 9 S HA -0.001 4.469 4.470 0.000 0.000 0.229 9 S C 1.991 176.605 174.600 0.023 0.000 1.021 9 S CA 0.641 58.855 58.200 0.024 0.000 0.974 9 S CB -0.566 62.646 63.200 0.021 0.000 0.800 9 S HN 0.296 nan 8.310 nan 0.000 0.484 10 L N 2.078 123.316 121.223 0.024 0.000 2.072 10 L HA 0.119 4.459 4.340 0.000 0.000 0.205 10 L C 2.423 179.306 176.870 0.021 0.000 1.079 10 L CA 1.531 56.382 54.840 0.019 0.000 0.752 10 L CB -0.524 41.547 42.059 0.021 0.000 0.906 10 L HN 0.129 nan 8.230 nan 0.000 0.436 11 R N -0.176 120.342 120.500 0.031 0.000 2.094 11 R HA -0.255 4.085 4.340 0.000 0.000 0.239 11 R C 2.604 178.922 176.300 0.030 0.000 1.137 11 R CA 2.050 58.170 56.100 0.034 0.000 0.943 11 R CB -0.448 29.878 30.300 0.043 0.000 0.850 11 R HN 0.416 nan 8.270 nan 0.000 0.433 12 R N -0.104 120.413 120.500 0.029 0.000 2.154 12 R HA -0.185 4.155 4.340 0.000 0.000 0.248 12 R C 1.854 178.170 176.300 0.026 0.000 1.155 12 R CA 1.788 57.904 56.100 0.027 0.000 0.979 12 R CB -0.274 30.042 30.300 0.025 0.000 0.869 12 R HN 0.371 nan 8.270 nan 0.000 0.452 13 A N 0.631 123.465 122.820 0.023 0.000 1.903 13 A HA 0.038 4.358 4.320 0.000 0.000 0.213 13 A C 2.064 179.661 177.584 0.021 0.000 1.185 13 A CA 0.585 52.636 52.037 0.023 0.000 0.628 13 A CB -0.192 18.818 19.000 0.017 0.000 0.830 13 A HN 0.333 nan 8.150 nan 0.000 0.446 14 L N -0.351 120.879 121.223 0.013 0.000 2.551 14 L HA -0.077 4.263 4.340 0.000 0.000 0.228 14 L C 2.176 179.061 176.870 0.024 0.000 1.153 14 L CA 0.625 55.468 54.840 0.006 0.000 0.851 14 L CB -0.275 41.776 42.059 -0.013 0.000 0.959 14 L HN 0.483 nan 8.230 nan 0.000 0.451 15 E N -0.353 119.866 120.200 0.032 0.000 2.076 15 E HA -0.088 4.262 4.350 0.000 0.000 0.190 15 E C 0.889 177.512 176.600 0.039 0.000 0.979 15 E CA 0.056 56.479 56.400 0.039 0.000 0.807 15 E CB 0.117 29.840 29.700 0.038 0.000 0.761 15 E HN 0.251 nan 8.360 nan 0.000 0.454 16 N N 1.555 120.277 118.700 0.036 0.000 2.416 16 N HA -0.011 4.729 4.740 0.000 0.000 0.265 16 N C -2.035 173.502 175.510 0.045 0.000 1.195 16 N CA -1.422 51.651 53.050 0.038 0.000 0.943 16 N CB 1.097 39.606 38.487 0.037 0.000 1.115 16 N HN -0.186 nan 8.380 nan 0.000 0.481 17 P HA -0.172 nan 4.420 nan 0.000 0.218 17 P C 0.248 177.581 177.300 0.056 0.000 1.150 17 P CA 1.381 64.509 63.100 0.046 0.000 0.841 17 P CB 0.376 32.097 31.700 0.036 0.000 0.784 18 D N -1.533 118.899 120.400 0.054 0.000 2.162 18 D HA -0.009 4.631 4.640 0.000 0.000 0.205 18 D C 0.633 176.995 176.300 0.102 0.000 0.964 18 D CA 0.629 54.667 54.000 0.063 0.000 0.847 18 D CB -1.003 39.824 40.800 0.046 0.000 0.988 18 D HN 0.042 nan 8.370 nan 0.000 0.480 19 S N 0.587 116.342 115.700 0.093 0.000 2.593 19 S HA 0.014 4.484 4.470 0.000 0.000 0.300 19 S C -0.201 174.507 174.600 0.180 0.000 1.267 19 S CA -0.003 58.263 58.200 0.110 0.000 1.065 19 S CB -0.048 63.191 63.200 0.065 0.000 0.807 19 S HN 0.161 nan 8.310 nan 0.000 0.499 20 F N 3.888 123.848 119.950 0.016 0.000 2.518 20 F HA 0.602 5.129 4.527 0.000 0.000 0.323 20 F C -0.971 174.837 175.800 0.014 0.000 1.129 20 F CA -1.174 56.834 58.000 0.015 0.000 0.920 20 F CB 0.706 39.721 39.000 0.025 0.000 1.160 20 F HN 0.364 nan 8.300 nan 0.000 0.440 21 I N 6.696 126.826 120.570 -0.734 0.000 2.321 21 I HA 0.352 4.522 4.170 0.000 0.000 0.291 21 I C -0.857 174.890 176.117 -0.616 0.000 0.998 21 I CA -0.568 60.436 61.300 -0.493 0.000 1.227 21 I CB 1.523 39.357 38.000 -0.278 0.000 1.368 21 I HN 0.299 nan 8.210 nan 0.000 0.466 22 V N 6.414 126.171 119.914 -0.262 0.000 2.328 22 V HA 0.734 4.854 4.120 0.000 0.000 0.278 22 V C 0.133 176.226 176.094 -0.002 0.000 1.021 22 V CA -0.468 61.783 62.300 -0.081 0.000 0.838 22 V CB 1.149 33.095 31.823 0.205 0.000 0.999 22 V HN 0.800 nan 8.190 nan 0.000 0.447 23 A N 7.688 130.439 122.820 -0.116 0.000 2.522 23 A HA 0.841 5.161 4.320 0.000 0.000 0.285 23 A C -2.967 174.562 177.584 -0.092 0.000 1.198 23 A CA -1.517 50.464 52.037 -0.095 0.000 0.742 23 A CB 1.312 20.256 19.000 -0.095 0.000 1.176 23 A HN 0.588 nan 8.150 nan 0.000 0.444 24 P HA 0.393 nan 4.420 nan 0.000 0.276 24 P C 0.445 177.762 177.300 0.028 0.000 1.252 24 P CA -0.081 62.972 63.100 -0.077 0.000 0.802 24 P CB 1.002 32.400 31.700 -0.502 0.000 1.035 25 G N 0.569 109.437 108.800 0.115 0.000 2.350 25 G HA2 0.508 4.468 3.960 0.000 0.000 0.306 25 G HA3 0.508 4.468 3.960 0.000 0.000 0.306 25 G C -0.277 174.686 174.900 0.105 0.000 1.094 25 G CA -0.365 44.826 45.100 0.152 0.000 0.953 25 G HN 0.435 nan 8.290 nan 0.000 0.420 26 V N 1.735 121.669 119.914 0.034 0.000 2.881 26 V HA 0.796 4.916 4.120 0.000 0.000 0.316 26 V C 0.060 176.177 176.094 0.038 0.000 1.070 26 V CA -1.073 61.237 62.300 0.016 0.000 0.976 26 V CB 1.544 33.313 31.823 -0.090 0.000 1.038 26 V HN 0.861 nan 8.190 nan 0.000 0.446 27 Y N 0.572 120.842 120.300 -0.050 0.000 2.825 27 Y HA 0.659 5.209 4.550 0.000 0.000 0.259 27 Y C -0.295 175.577 175.900 -0.046 0.000 1.113 27 Y CA -0.224 57.846 58.100 -0.050 0.000 1.241 27 Y CB 0.050 38.510 38.460 -0.001 0.000 1.331 27 Y HN 0.869 nan 8.280 nan 0.000 0.570 28 D N -1.079 119.071 120.400 -0.417 0.000 3.024 28 D HA 0.163 4.803 4.640 0.000 0.000 0.354 28 D C 0.863 177.002 176.300 -0.268 0.000 1.431 28 D CA -0.009 53.804 54.000 -0.312 0.000 0.842 28 D CB 0.546 41.136 40.800 -0.350 0.000 1.437 28 D HN 0.042 nan 8.370 nan 0.000 0.507 29 G N -0.106 108.582 108.800 -0.187 0.000 2.396 29 G HA2 -0.010 3.950 3.960 0.000 0.000 0.214 29 G HA3 -0.010 3.950 3.960 0.000 0.000 0.214 29 G C 1.655 176.473 174.900 -0.138 0.000 1.166 29 G CA 0.744 45.764 45.100 -0.133 0.000 0.793 29 G HN 0.314 nan 8.290 nan 0.000 0.533 30 L N 1.407 122.535 121.223 -0.158 0.000 1.976 30 L HA -0.132 4.208 4.340 0.000 0.000 0.209 30 L C 3.423 180.205 176.870 -0.147 0.000 1.071 30 L CA 1.748 56.516 54.840 -0.121 0.000 0.746 30 L CB -0.486 41.513 42.059 -0.100 0.000 0.890 30 L HN 0.408 nan 8.230 nan 0.000 0.432 31 S N 0.083 115.617 115.700 -0.276 0.000 2.374 31 S HA -0.282 4.188 4.470 0.000 0.000 0.227 31 S C 2.090 176.602 174.600 -0.147 0.000 1.037 31 S CA 1.164 59.216 58.200 -0.246 0.000 1.024 31 S CB -0.814 62.071 63.200 -0.525 0.000 0.861 31 S HN 0.431 nan 8.310 nan 0.000 0.456 32 A N 2.536 125.256 122.820 -0.167 0.000 1.902 32 A HA -0.040 4.280 4.320 0.000 0.000 0.217 32 A C 2.355 179.913 177.584 -0.043 0.000 1.181 32 A CA 1.194 53.175 52.037 -0.093 0.000 0.623 32 A CB -0.538 18.400 19.000 -0.103 0.000 0.818 32 A HN 0.385 nan 8.150 nan 0.000 0.443 33 R N -0.499 119.973 120.500 -0.047 0.000 2.152 33 R HA -0.061 4.279 4.340 0.000 0.000 0.232 33 R C 1.998 178.301 176.300 0.005 0.000 1.117 33 R CA 1.287 57.376 56.100 -0.018 0.000 0.981 33 R CB -0.843 29.444 30.300 -0.021 0.000 0.870 33 R HN 0.453 nan 8.270 nan 0.000 0.451 34 V N 0.621 120.537 119.914 0.003 0.000 2.407 34 V HA -0.098 4.022 4.120 0.000 0.000 0.245 34 V C 2.439 178.581 176.094 0.080 0.000 1.041 34 V CA 1.516 63.834 62.300 0.032 0.000 1.040 34 V CB -0.554 31.284 31.823 0.025 0.000 0.671 34 V HN 0.274 nan 8.190 nan 0.000 0.455 35 A N -0.356 122.516 122.820 0.087 0.000 1.978 35 A HA -0.181 4.139 4.320 0.000 0.000 0.220 35 A C 2.098 179.823 177.584 0.236 0.000 1.170 35 A CA 1.720 53.864 52.037 0.178 0.000 0.636 35 A CB -0.466 18.564 19.000 0.049 0.000 0.810 35 A HN 0.405 nan 8.150 nan 0.000 0.448 36 L N -0.195 121.099 121.223 0.119 0.000 2.044 36 L HA -0.049 4.291 4.340 0.000 0.000 0.205 36 L C 2.729 179.638 176.870 0.066 0.000 1.075 36 L CA 2.235 57.130 54.840 0.092 0.000 0.747 36 L CB -1.033 41.052 42.059 0.043 0.000 0.903 36 L HN 0.327 nan 8.230 nan 0.000 0.435 37 S N -0.276 115.453 115.700 0.048 0.000 2.419 37 S HA -0.149 4.321 4.470 0.000 0.000 0.235 37 S C 1.861 176.473 174.600 0.021 0.000 1.019 37 S CA 0.978 59.194 58.200 0.026 0.000 0.982 37 S CB -0.403 62.809 63.200 0.020 0.000 0.789 37 S HN 0.478 nan 8.310 nan 0.000 0.490 38 A N 0.277 123.132 122.820 0.059 0.000 2.238 38 A HA 0.496 4.816 4.320 0.000 0.000 0.208 38 A C 1.680 179.170 177.584 -0.157 0.000 1.177 38 A CA 0.760 52.805 52.037 0.013 0.000 0.804 38 A CB -0.724 18.359 19.000 0.140 0.000 0.823 38 A HN 0.851 nan 8.150 nan 0.000 0.482 39 G N -1.832 106.909 108.800 -0.098 0.000 2.175 39 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 39 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 39 G C 0.062 174.832 174.900 -0.215 0.000 0.982 39 G CA -0.063 44.941 45.100 -0.161 0.000 0.641 39 G HN 0.341 nan 8.290 nan 0.000 0.527 40 F N 1.479 121.442 119.950 0.021 0.000 2.602 40 F HA 0.270 4.797 4.527 0.000 0.000 0.367 40 F C 1.330 177.141 175.800 0.020 0.000 1.126 40 F CA 0.677 58.694 58.000 0.028 0.000 1.321 40 F CB 0.597 39.620 39.000 0.039 0.000 1.094 40 F HN -0.001 nan 8.300 nan 0.000 0.594 41 D N 1.833 122.354 120.400 0.201 0.000 2.363 41 D HA 0.344 4.984 4.640 0.000 0.000 0.214 41 D C 0.139 176.495 176.300 0.095 0.000 1.093 41 D CA 0.352 54.417 54.000 0.109 0.000 0.837 41 D CB 0.466 41.306 40.800 0.068 0.000 0.948 41 D HN 0.455 nan 8.370 nan 0.000 0.507 42 A N 0.333 123.226 122.820 0.122 0.000 2.608 42 A HA 0.673 4.993 4.320 0.000 0.000 0.292 42 A C -1.663 175.954 177.584 0.055 0.000 1.066 42 A CA -0.663 51.412 52.037 0.063 0.000 0.676 42 A CB 1.067 20.079 19.000 0.020 0.000 1.277 42 A HN 0.058 nan 8.150 nan 0.000 0.413 43 L N 0.465 121.709 121.223 0.035 0.000 2.354 43 L HA 0.640 4.980 4.340 0.000 0.000 0.264 43 L C -1.107 175.811 176.870 0.080 0.000 1.008 43 L CA -0.783 54.072 54.840 0.026 0.000 0.819 43 L CB 2.138 44.197 42.059 0.000 0.000 1.339 43 L HN 0.804 nan 8.230 nan 0.000 0.420 44 Y N 2.476 122.732 120.300 -0.072 0.000 2.331 44 Y HA 0.492 5.042 4.550 0.000 0.000 0.334 44 Y C -0.407 175.475 175.900 -0.030 0.000 0.960 44 Y CA -0.967 57.101 58.100 -0.054 0.000 1.130 44 Y CB 1.746 40.156 38.460 -0.084 0.000 1.164 44 Y HN 0.577 nan 8.280 nan 0.000 0.458 45 M N 7.241 126.541 119.600 -0.501 0.000 2.193 45 M HA 0.137 4.617 4.480 0.000 0.000 0.342 45 M C -0.077 175.694 176.300 -0.880 0.000 1.413 45 M CA 0.024 55.027 55.300 -0.495 0.000 1.191 45 M CB 0.209 32.633 32.600 -0.293 0.000 1.633 45 M HN 0.909 nan 8.290 nan 0.000 0.458 46 T N 3.085 117.235 114.554 -0.673 0.000 2.919 46 T HA 0.295 4.645 4.350 0.000 0.000 0.302 46 T C 1.267 175.879 174.700 -0.146 0.000 1.031 46 T CA 0.257 62.070 62.100 -0.479 0.000 1.127 46 T CB 1.139 69.905 68.868 -0.171 0.000 0.952 46 T HN 0.859 nan 8.240 nan 0.000 0.540 47 G N 2.917 111.712 108.800 -0.008 0.000 2.404 47 G HA2 -0.005 3.955 3.960 0.000 0.000 0.215 47 G HA3 -0.005 3.955 3.960 0.000 0.000 0.215 47 G C 1.803 176.781 174.900 0.130 0.000 1.174 47 G CA 0.770 45.929 45.100 0.099 0.000 0.780 47 G HN 0.996 nan 8.290 nan 0.000 0.537 48 A N 0.944 123.861 122.820 0.162 0.000 1.877 48 A HA 0.130 4.450 4.320 0.000 0.000 0.216 48 A C 2.717 180.417 177.584 0.193 0.000 1.186 48 A CA 2.182 54.351 52.037 0.221 0.000 0.620 48 A CB -1.156 18.067 19.000 0.371 0.000 0.822 48 A HN 0.547 nan 8.150 nan 0.000 0.443 49 G N -1.312 107.592 108.800 0.172 0.000 2.418 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 49 G C 1.576 176.540 174.900 0.106 0.000 1.158 49 G CA 1.650 46.815 45.100 0.109 0.000 0.771 49 G HN 0.423 nan 8.290 nan 0.000 0.545 50 T N 1.522 116.143 114.554 0.112 0.000 2.720 50 T HA -0.024 4.326 4.350 0.000 0.000 0.268 50 T C 2.797 177.546 174.700 0.081 0.000 1.037 50 T CA 1.594 63.750 62.100 0.093 0.000 1.144 50 T CB -0.361 68.540 68.868 0.054 0.000 0.864 50 T HN 0.376 nan 8.240 nan 0.000 0.444 51 A N 1.030 123.920 122.820 0.116 0.000 1.972 51 A HA 0.187 4.507 4.320 0.000 0.000 0.219 51 A C 2.543 180.194 177.584 0.111 0.000 1.169 51 A CA 1.765 53.896 52.037 0.157 0.000 0.635 51 A CB -0.831 18.271 19.000 0.170 0.000 0.810 51 A HN 0.513 nan 8.150 nan 0.000 0.446 52 A N -1.316 121.539 122.820 0.058 0.000 1.898 52 A HA 0.016 4.336 4.320 0.000 0.000 0.214 52 A C 2.446 180.033 177.584 0.005 0.000 1.183 52 A CA 1.893 53.934 52.037 0.007 0.000 0.622 52 A CB -0.721 18.238 19.000 -0.069 0.000 0.824 52 A HN 0.473 nan 8.150 nan 0.000 0.444 53 S N -0.994 114.723 115.700 0.028 0.000 2.362 53 S HA -0.056 4.414 4.470 0.000 0.000 0.221 53 S C 1.913 176.527 174.600 0.024 0.000 1.032 53 S CA 1.369 59.624 58.200 0.093 0.000 0.973 53 S CB -0.276 63.108 63.200 0.306 0.000 0.849 53 S HN 0.235 nan 8.310 nan 0.000 0.465 54 V N 1.384 121.264 119.914 -0.055 0.000 2.346 54 V HA -0.032 4.088 4.120 0.000 0.000 0.244 54 V C 1.915 177.810 176.094 -0.332 0.000 1.037 54 V CA 1.555 63.713 62.300 -0.235 0.000 1.029 54 V CB -0.455 31.125 31.823 -0.405 0.000 0.663 54 V HN 0.588 nan 8.190 nan 0.000 0.454 55 H N -0.875 118.217 119.070 0.037 0.000 2.750 55 H HA 0.293 4.849 4.556 0.000 0.000 0.263 55 H C 1.825 177.168 175.328 0.024 0.000 0.964 55 H CA 0.841 56.907 56.048 0.029 0.000 1.205 55 H CB 0.562 30.341 29.762 0.029 0.000 1.454 55 H HN 0.478 nan 8.280 nan 0.000 0.503 56 G N 1.593 110.456 108.800 0.105 0.000 2.225 56 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 56 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 56 G C -0.051 174.890 174.900 0.067 0.000 1.060 56 G CA 0.478 45.616 45.100 0.063 0.000 0.833 56 G HN 0.395 nan 8.290 nan 0.000 0.498 57 Q N -0.856 118.999 119.800 0.092 0.000 2.484 57 Q HA 0.846 5.186 4.340 0.000 0.000 0.285 57 Q C 0.190 176.231 176.000 0.067 0.000 1.097 57 Q CA 0.246 56.095 55.803 0.077 0.000 0.802 57 Q CB 1.716 30.513 28.738 0.098 0.000 1.444 57 Q HN 1.109 nan 8.270 nan 0.000 0.429 58 A N 0.841 123.692 122.820 0.051 0.000 2.271 58 A HA 0.342 4.662 4.320 0.000 0.000 0.288 58 A C -0.552 177.079 177.584 0.078 0.000 1.094 58 A CA -0.256 51.813 52.037 0.053 0.000 0.828 58 A CB 0.238 19.258 19.000 0.034 0.000 1.091 58 A HN 0.747 nan 8.150 nan 0.000 0.493 59 D N 0.630 121.088 120.400 0.098 0.000 2.489 59 D HA 0.262 4.902 4.640 0.000 0.000 0.237 59 D C -0.095 176.263 176.300 0.098 0.000 1.212 59 D CA 0.549 54.622 54.000 0.123 0.000 1.058 59 D CB -0.631 40.269 40.800 0.167 0.000 1.098 59 D HN 0.356 nan 8.370 nan 0.000 0.509 60 L N 1.706 122.979 121.223 0.083 0.000 3.366 60 L HA 0.319 4.659 4.340 0.000 0.000 0.304 60 L C 1.362 178.269 176.870 0.060 0.000 1.292 60 L CA -0.276 54.600 54.840 0.061 0.000 1.012 60 L CB 0.519 42.604 42.059 0.043 0.000 1.414 60 L HN 0.507 nan 8.230 nan 0.000 0.603 61 G N 0.629 109.479 108.800 0.084 0.000 2.198 61 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 61 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 61 G C 0.811 175.763 174.900 0.087 0.000 1.025 61 G CA 0.408 45.566 45.100 0.096 0.000 0.769 61 G HN 0.324 nan 8.290 nan 0.000 0.507 62 I N -0.386 120.222 120.570 0.064 0.000 2.676 62 I HA -0.008 4.162 4.170 0.000 0.000 0.259 62 I C 1.707 177.832 176.117 0.012 0.000 1.194 62 I CA 0.425 61.722 61.300 -0.005 0.000 1.473 62 I CB -1.021 36.947 38.000 -0.053 0.000 1.096 62 I HN 0.306 nan 8.210 nan 0.000 0.443 63 C N 2.180 121.564 119.300 0.141 0.000 2.585 63 C HA 0.263 4.723 4.460 0.000 0.000 0.406 63 C C 1.318 176.407 174.990 0.165 0.000 1.312 63 C CA 0.107 59.250 59.018 0.207 0.000 1.924 63 C CB 0.414 28.293 27.740 0.231 0.000 2.578 63 C HN 0.315 nan 8.230 nan 0.000 0.580 64 T N 2.085 116.687 114.554 0.080 0.000 2.902 64 T HA 0.204 4.554 4.350 0.000 0.000 0.280 64 T C 1.143 175.636 174.700 -0.345 0.000 0.992 64 T CA -0.551 61.524 62.100 -0.041 0.000 1.015 64 T CB 0.756 69.623 68.868 -0.001 0.000 1.044 64 T HN 0.607 nan 8.240 nan 0.000 0.520 65 L N 3.405 124.281 121.223 -0.578 0.000 2.013 65 L HA -0.169 4.171 4.340 0.000 0.000 0.212 65 L C 1.844 178.512 176.870 -0.337 0.000 1.073 65 L CA 2.123 56.483 54.840 -0.800 0.000 0.753 65 L CB -1.026 40.772 42.059 -0.434 0.000 0.890 65 L HN 0.613 nan 8.230 nan 0.000 0.432 66 N N -0.002 118.591 118.700 -0.179 0.000 2.166 66 N HA -0.172 4.568 4.740 0.000 0.000 0.186 66 N C 1.488 176.951 175.510 -0.079 0.000 1.019 66 N CA 1.583 54.577 53.050 -0.093 0.000 0.856 66 N CB -0.651 37.806 38.487 -0.049 0.000 0.993 66 N HN 0.479 nan 8.380 nan 0.000 0.426 67 D N 0.507 120.868 120.400 -0.065 0.000 2.084 67 D HA -0.084 4.556 4.640 0.000 0.000 0.194 67 D C 1.967 178.231 176.300 -0.059 0.000 0.990 67 D CA 1.001 54.983 54.000 -0.030 0.000 0.826 67 D CB -0.157 40.685 40.800 0.070 0.000 0.971 67 D HN 0.214 nan 8.370 nan 0.000 0.453 68 M N 0.357 119.915 119.600 -0.069 0.000 2.099 68 M HA -0.073 4.408 4.480 0.000 0.000 0.262 68 M C 2.237 178.482 176.300 -0.091 0.000 1.067 68 M CA 0.765 56.045 55.300 -0.033 0.000 1.124 68 M CB -0.759 31.889 32.600 0.081 0.000 1.353 68 M HN -0.014 nan 8.290 nan 0.000 0.410 69 R N 1.022 121.492 120.500 -0.051 0.000 2.096 69 R HA -0.159 4.181 4.340 0.000 0.000 0.240 69 R C 1.998 178.206 176.300 -0.154 0.000 1.139 69 R CA 2.109 58.154 56.100 -0.091 0.000 0.952 69 R CB -0.584 29.721 30.300 0.008 0.000 0.854 69 R HN 0.376 nan 8.270 nan 0.000 0.436 70 A N 0.941 123.696 122.820 -0.108 0.000 1.883 70 A HA -0.230 4.090 4.320 0.000 0.000 0.217 70 A C 2.044 179.556 177.584 -0.121 0.000 1.186 70 A CA 1.872 53.848 52.037 -0.100 0.000 0.624 70 A CB -0.786 18.168 19.000 -0.076 0.000 0.822 70 A HN 0.505 nan 8.150 nan 0.000 0.444 71 N N -0.004 118.622 118.700 -0.124 0.000 2.080 71 N HA -0.052 4.688 4.740 0.000 0.000 0.189 71 N C 1.805 177.216 175.510 -0.164 0.000 1.036 71 N CA 1.947 54.923 53.050 -0.124 0.000 0.846 71 N CB -0.446 37.981 38.487 -0.100 0.000 1.015 71 N HN 0.349 nan 8.380 nan 0.000 0.423 72 A N 0.550 123.230 122.820 -0.234 0.000 1.917 72 A HA -0.246 4.074 4.320 0.000 0.000 0.219 72 A C 2.132 179.557 177.584 -0.264 0.000 1.182 72 A CA 2.046 53.892 52.037 -0.318 0.000 0.633 72 A CB -0.913 17.728 19.000 -0.598 0.000 0.819 72 A HN 0.634 nan 8.150 nan 0.000 0.448 73 E N -0.457 119.602 120.200 -0.233 0.000 2.077 73 E HA -0.249 4.101 4.350 0.000 0.000 0.193 73 E C 2.010 178.536 176.600 -0.122 0.000 0.989 73 E CA 1.875 58.173 56.400 -0.169 0.000 0.800 73 E CB -0.227 29.394 29.700 -0.132 0.000 0.746 73 E HN 0.763 nan 8.360 nan 0.000 0.452 74 M N -0.429 119.103 119.600 -0.113 0.000 2.288 74 M HA 0.064 4.544 4.480 0.000 0.000 0.266 74 M C 1.784 178.031 176.300 -0.088 0.000 1.072 74 M CA 1.467 56.714 55.300 -0.088 0.000 1.132 74 M CB -0.215 32.336 32.600 -0.082 0.000 1.386 74 M HN 0.060 nan 8.290 nan 0.000 0.432 75 I N 0.320 120.826 120.570 -0.106 0.000 2.546 75 I HA -0.148 4.022 4.170 0.000 0.000 0.255 75 I C 1.849 177.915 176.117 -0.084 0.000 1.163 75 I CA 0.787 62.027 61.300 -0.100 0.000 1.457 75 I CB -0.410 37.518 38.000 -0.119 0.000 1.092 75 I HN 0.397 nan 8.210 nan 0.000 0.434 76 S N 0.665 116.309 115.700 -0.093 0.000 2.406 76 S HA -0.048 4.422 4.470 0.000 0.000 0.228 76 S C 1.503 176.072 174.600 -0.051 0.000 1.020 76 S CA 0.956 59.113 58.200 -0.072 0.000 0.965 76 S CB -0.194 62.955 63.200 -0.084 0.000 0.798 76 S HN 0.512 nan 8.310 nan 0.000 0.488 77 N N 0.680 119.347 118.700 -0.054 0.000 2.280 77 N HA 0.252 4.992 4.740 0.000 0.000 0.192 77 N C 1.229 176.718 175.510 -0.036 0.000 1.109 77 N CA 0.056 53.082 53.050 -0.040 0.000 0.855 77 N CB 0.164 38.627 38.487 -0.040 0.000 0.974 77 N HN 0.322 nan 8.380 nan 0.000 0.482 78 I N 0.457 121.002 120.570 -0.041 0.000 2.091 78 I HA -0.207 3.963 4.170 0.000 0.000 0.239 78 I C 1.092 177.195 176.117 -0.024 0.000 1.061 78 I CA 1.251 62.531 61.300 -0.035 0.000 1.317 78 I CB 0.027 38.003 38.000 -0.041 0.000 1.031 78 I HN -0.044 nan 8.210 nan 0.000 0.401 79 S N -0.124 115.565 115.700 -0.018 0.000 2.667 79 S HA 0.335 4.805 4.470 0.000 0.000 0.304 79 S C -1.765 172.830 174.600 -0.009 0.000 1.135 79 S CA -1.621 56.573 58.200 -0.010 0.000 1.125 79 S CB 0.952 64.152 63.200 0.000 0.000 0.996 79 S HN -0.130 nan 8.310 nan 0.000 0.474 80 P HA -0.108 nan 4.420 nan 0.000 0.218 80 P C 1.204 178.503 177.300 -0.001 0.000 1.146 80 P CA 1.038 64.132 63.100 -0.009 0.000 0.813 80 P CB 0.085 31.780 31.700 -0.009 0.000 0.778 81 S N -3.681 112.021 115.700 0.003 0.000 2.535 81 S HA 0.080 4.550 4.470 0.000 0.000 0.214 81 S C 0.813 175.421 174.600 0.013 0.000 0.980 81 S CA -0.080 58.125 58.200 0.008 0.000 0.907 81 S CB -1.083 62.122 63.200 0.008 0.000 0.790 81 S HN -0.038 nan 8.310 nan 0.000 0.510 82 T N 6.025 120.587 114.554 0.014 0.000 2.761 82 T HA 0.354 4.705 4.350 0.000 0.000 0.296 82 T C -2.712 171.999 174.700 0.018 0.000 0.934 82 T CA -1.196 60.918 62.100 0.022 0.000 1.091 82 T CB 1.000 69.885 68.868 0.028 0.000 0.896 82 T HN 0.257 nan 8.240 nan 0.000 0.515 83 P HA 0.155 nan 4.420 nan 0.000 0.267 83 P C -0.755 176.559 177.300 0.023 0.000 1.205 83 P CA -0.213 62.901 63.100 0.022 0.000 0.765 83 P CB 0.512 32.226 31.700 0.022 0.000 0.828 84 V N 5.782 125.708 119.914 0.020 0.000 2.398 84 V HA 0.320 4.440 4.120 0.000 0.000 0.286 84 V C 0.656 176.783 176.094 0.054 0.000 1.026 84 V CA -0.624 61.686 62.300 0.017 0.000 0.868 84 V CB 1.216 33.023 31.823 -0.027 0.000 0.982 84 V HN 0.372 nan 8.190 nan 0.000 0.443 85 I N 4.192 124.821 120.570 0.098 0.000 2.353 85 I HA 0.722 4.892 4.170 0.000 0.000 0.293 85 I C 0.354 176.588 176.117 0.195 0.000 0.992 85 I CA -0.240 61.170 61.300 0.185 0.000 1.268 85 I CB 1.559 39.691 38.000 0.219 0.000 1.387 85 I HN 0.668 nan 8.210 nan 0.000 0.478 86 A N 4.597 127.532 122.820 0.191 0.000 2.359 86 A HA 0.400 4.720 4.320 0.000 0.000 0.303 86 A C -0.803 176.827 177.584 0.077 0.000 1.066 86 A CA -0.646 51.427 52.037 0.059 0.000 0.730 86 A CB 1.171 20.129 19.000 -0.069 0.000 1.211 86 A HN 0.677 nan 8.150 nan 0.000 0.439 87 D N 2.015 122.344 120.400 -0.118 0.000 2.455 87 D HA 0.372 5.012 4.640 0.000 0.000 0.241 87 D C 0.708 177.042 176.300 0.058 0.000 1.138 87 D CA 1.128 54.939 54.000 -0.314 0.000 0.877 87 D CB 1.098 41.886 40.800 -0.020 0.000 1.187 87 D HN 0.604 nan 8.370 nan 0.000 0.451 88 A N 3.431 126.271 122.820 0.033 0.000 2.661 88 A HA 0.229 4.549 4.320 0.000 0.000 0.278 88 A C 0.647 178.239 177.584 0.012 0.000 1.090 88 A CA 0.090 52.258 52.037 0.219 0.000 0.969 88 A CB 0.256 19.358 19.000 0.170 0.000 1.240 88 A HN 0.630 nan 8.150 nan 0.000 0.578 89 D N -0.454 119.979 120.400 0.056 0.000 3.798 89 D HA -0.207 4.433 4.640 0.000 0.000 0.150 89 D C 1.085 177.314 176.300 -0.117 0.000 0.953 89 D CA 2.846 56.827 54.000 -0.033 0.000 1.089 89 D CB -1.154 39.572 40.800 -0.123 0.000 0.535 89 D HN 0.725 nan 8.370 nan 0.000 0.563 90 T N -1.924 112.466 114.554 -0.273 0.000 3.129 90 T HA 0.506 4.856 4.350 0.000 0.000 0.267 90 T C 1.202 175.769 174.700 -0.222 0.000 1.018 90 T CA 1.109 63.112 62.100 -0.162 0.000 0.903 90 T CB 0.618 69.424 68.868 -0.103 0.000 1.067 90 T HN 1.348 nan 8.240 nan 0.000 0.549 91 G N 1.361 109.895 108.800 -0.444 0.000 2.159 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.227 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.227 91 G C 0.392 175.160 174.900 -0.219 0.000 0.986 91 G CA -0.120 44.809 45.100 -0.284 0.000 0.651 91 G HN 0.639 nan 8.290 nan 0.000 0.523 92 Y N -1.978 118.335 120.300 0.021 0.000 4.538 92 Y HA -0.101 4.449 4.550 0.000 0.000 0.225 92 Y C 1.820 177.729 175.900 0.015 0.000 1.074 92 Y CA 2.062 60.173 58.100 0.018 0.000 1.942 92 Y CB -1.498 36.970 38.460 0.013 0.000 1.618 92 Y HN 1.864 nan 8.280 nan 0.000 0.642 93 G N -1.731 107.092 108.800 0.038 0.000 2.534 93 G HA2 0.448 4.408 3.960 0.000 0.000 0.142 93 G HA3 0.448 4.408 3.960 0.000 0.000 0.142 93 G C 0.109 175.019 174.900 0.017 0.000 1.178 93 G CA -0.137 44.986 45.100 0.039 0.000 1.037 93 G HN 0.699 nan 8.290 nan 0.000 0.474 94 G N -0.261 108.552 108.800 0.021 0.000 2.606 94 G HA2 0.600 4.560 3.960 0.000 0.000 0.262 94 G HA3 0.600 4.560 3.960 0.000 0.000 0.262 94 G C -1.148 173.760 174.900 0.013 0.000 1.394 94 G CA -0.080 45.028 45.100 0.013 0.000 1.044 94 G HN 0.416 nan 8.290 nan 0.000 0.553 95 P HA -0.144 nan 4.420 nan 0.000 0.215 95 P C 2.024 179.333 177.300 0.014 0.000 1.163 95 P CA 1.096 64.200 63.100 0.006 0.000 0.894 95 P CB 0.051 31.752 31.700 0.001 0.000 0.791 96 I N -1.974 118.605 120.570 0.015 0.000 2.185 96 I HA -0.299 3.871 4.170 0.000 0.000 0.246 96 I C 2.440 178.571 176.117 0.025 0.000 1.088 96 I CA 1.615 62.925 61.300 0.018 0.000 1.347 96 I CB -0.454 37.556 38.000 0.017 0.000 1.041 96 I HN -0.043 nan 8.210 nan 0.000 0.415 97 M N -0.706 118.914 119.600 0.034 0.000 2.236 97 M HA -0.092 4.388 4.480 0.000 0.000 0.266 97 M C 2.493 178.826 176.300 0.056 0.000 1.070 97 M CA 1.222 56.554 55.300 0.053 0.000 1.137 97 M CB -0.585 32.060 32.600 0.076 0.000 1.378 97 M HN 0.110 nan 8.290 nan 0.000 0.426 98 V N 0.980 120.920 119.914 0.042 0.000 2.324 98 V HA -0.290 3.830 4.120 0.000 0.000 0.250 98 V C 2.739 178.855 176.094 0.037 0.000 1.060 98 V CA 2.028 64.355 62.300 0.044 0.000 1.042 98 V CB -1.365 30.479 31.823 0.035 0.000 0.650 98 V HN 0.485 nan 8.190 nan 0.000 0.450 99 A N 0.298 123.136 122.820 0.031 0.000 1.873 99 A HA -0.258 4.062 4.320 0.000 0.000 0.218 99 A C 2.347 179.933 177.584 0.003 0.000 1.193 99 A CA 2.023 54.074 52.037 0.023 0.000 0.629 99 A CB -0.548 18.464 19.000 0.021 0.000 0.826 99 A HN 0.506 nan 8.150 nan 0.000 0.447 100 R N -0.808 119.695 120.500 0.005 0.000 2.105 100 R HA -0.110 4.230 4.340 0.000 0.000 0.239 100 R C 2.177 178.458 176.300 -0.032 0.000 1.135 100 R CA 1.863 57.961 56.100 -0.004 0.000 0.967 100 R CB -1.299 29.006 30.300 0.009 0.000 0.861 100 R HN 0.588 nan 8.270 nan 0.000 0.442 101 T N 0.720 115.240 114.554 -0.056 0.000 2.737 101 T HA -0.088 4.262 4.350 0.000 0.000 0.265 101 T C 1.939 176.421 174.700 -0.364 0.000 1.038 101 T CA 1.844 63.837 62.100 -0.179 0.000 1.144 101 T CB -0.344 68.416 68.868 -0.179 0.000 0.866 101 T HN 0.305 nan 8.240 nan 0.000 0.434 102 T N 2.399 116.769 114.554 -0.306 0.000 2.607 102 T HA -0.167 4.183 4.350 0.000 0.000 0.267 102 T C 1.939 176.548 174.700 -0.150 0.000 1.049 102 T CA 1.688 63.606 62.100 -0.302 0.000 1.162 102 T CB -0.483 68.420 68.868 0.058 0.000 0.863 102 T HN 0.533 nan 8.240 nan 0.000 0.424 103 E N 0.952 121.117 120.200 -0.059 0.000 2.086 103 E HA -0.227 4.123 4.350 0.000 0.000 0.200 103 E C 2.535 179.125 176.600 -0.016 0.000 1.012 103 E CA 1.473 57.861 56.400 -0.021 0.000 0.812 103 E CB -0.181 29.515 29.700 -0.006 0.000 0.743 103 E HN 0.581 nan 8.360 nan 0.000 0.453 104 Q N -0.709 119.083 119.800 -0.013 0.000 2.049 104 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 104 Q C 1.951 178.000 176.000 0.082 0.000 0.971 104 Q CA 0.978 56.800 55.803 0.031 0.000 0.833 104 Q CB -0.113 28.651 28.738 0.044 0.000 0.896 104 Q HN 0.317 nan 8.270 nan 0.000 0.434 105 Y N 0.956 121.131 120.300 -0.209 0.000 2.207 105 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 105 Y C 2.603 178.412 175.900 -0.151 0.000 1.156 105 Y CA 1.077 59.040 58.100 -0.228 0.000 1.182 105 Y CB -0.516 37.678 38.460 -0.444 0.000 0.979 105 Y HN 0.046 nan 8.280 nan 0.000 0.521 106 S N -0.285 115.430 115.700 0.025 0.000 2.348 106 S HA -0.182 4.288 4.470 0.000 0.000 0.221 106 S C 2.034 176.643 174.600 0.014 0.000 1.033 106 S CA 1.249 59.464 58.200 0.026 0.000 1.010 106 S CB -0.260 62.957 63.200 0.029 0.000 0.891 106 S HN 0.426 nan 8.310 nan 0.000 0.442 107 R N 1.059 121.563 120.500 0.006 0.000 2.152 107 R HA 0.047 4.387 4.340 0.000 0.000 0.232 107 R C 2.200 178.491 176.300 -0.015 0.000 1.117 107 R CA 1.138 57.237 56.100 -0.002 0.000 0.981 107 R CB -0.367 29.931 30.300 -0.003 0.000 0.870 107 R HN 0.228 nan 8.270 nan 0.000 0.451 108 S N -0.714 114.970 115.700 -0.027 0.000 2.515 108 S HA 0.032 4.502 4.470 0.000 0.000 0.231 108 S C 1.316 175.881 174.600 -0.059 0.000 0.987 108 S CA 0.898 59.063 58.200 -0.059 0.000 0.936 108 S CB 0.465 63.597 63.200 -0.112 0.000 0.766 108 S HN 0.697 nan 8.310 nan 0.000 0.528 109 G N 0.679 109.459 108.800 -0.035 0.000 2.157 109 G HA2 -0.239 3.721 3.960 0.000 0.000 0.239 109 G HA3 -0.239 3.721 3.960 0.000 0.000 0.239 109 G C 0.135 175.021 174.900 -0.024 0.000 0.982 109 G CA 0.029 45.114 45.100 -0.025 0.000 0.650 109 G HN 0.400 nan 8.290 nan 0.000 0.527 110 V N 0.995 120.886 119.914 -0.039 0.000 2.529 110 V HA 0.429 4.549 4.120 0.000 0.000 0.292 110 V C 1.722 177.852 176.094 0.060 0.000 1.028 110 V CA 0.985 63.265 62.300 -0.033 0.000 1.074 110 V CB 1.096 32.867 31.823 -0.087 0.000 0.958 110 V HN 0.874 nan 8.190 nan 0.000 0.481 111 A N 3.985 126.846 122.820 0.068 0.000 2.072 111 A HA 0.646 4.966 4.320 0.000 0.000 0.216 111 A C 0.994 178.669 177.584 0.150 0.000 1.156 111 A CA 0.988 53.078 52.037 0.088 0.000 0.701 111 A CB 0.055 19.090 19.000 0.057 0.000 0.816 111 A HN 1.399 nan 8.150 nan 0.000 0.458 112 A N -1.095 121.856 122.820 0.219 0.000 2.594 112 A HA 0.604 4.924 4.320 0.000 0.000 0.296 112 A C -0.834 177.021 177.584 0.452 0.000 1.056 112 A CA -0.370 51.840 52.037 0.288 0.000 0.693 112 A CB 0.204 19.299 19.000 0.158 0.000 1.278 112 A HN 1.219 nan 8.150 nan 0.000 0.408 113 F N -0.299 119.759 119.950 0.179 0.000 2.685 113 F HA 0.917 5.444 4.527 0.000 0.000 0.315 113 F C -0.766 175.165 175.800 0.218 0.000 1.126 113 F CA -0.940 57.179 58.000 0.199 0.000 0.950 113 F CB 1.511 40.654 39.000 0.237 0.000 1.360 113 F HN 0.913 nan 8.300 nan 0.000 0.469 114 H N 0.250 119.479 119.070 0.265 0.000 2.840 114 H HA 0.729 5.285 4.556 0.000 0.000 0.340 114 H C -2.119 173.272 175.328 0.105 0.000 1.004 114 H CA -1.247 54.877 56.048 0.128 0.000 1.288 114 H CB 1.469 31.398 29.762 0.278 0.000 1.607 114 H HN 0.783 nan 8.280 nan 0.000 0.522 115 I N 3.836 124.512 120.570 0.177 0.000 2.378 115 I HA 0.229 4.399 4.170 0.000 0.000 0.291 115 I C 0.342 176.560 176.117 0.168 0.000 0.992 115 I CA -0.452 60.925 61.300 0.127 0.000 1.154 115 I CB 1.401 39.423 38.000 0.036 0.000 1.315 115 I HN 0.841 nan 8.210 nan 0.000 0.448 116 E N 4.779 125.050 120.200 0.119 0.000 2.446 116 E HA 0.339 4.689 4.350 0.000 0.000 0.251 116 E C -0.908 175.737 176.600 0.076 0.000 1.087 116 E CA -0.531 55.890 56.400 0.034 0.000 0.937 116 E CB 1.114 30.750 29.700 -0.107 0.000 1.254 116 E HN 0.570 nan 8.360 nan 0.000 0.479 117 D N -0.642 119.660 120.400 -0.165 0.000 2.501 117 D HA 0.088 4.728 4.640 0.000 0.000 0.226 117 D C -0.037 176.194 176.300 -0.115 0.000 1.198 117 D CA -0.276 53.584 54.000 -0.234 0.000 0.830 117 D CB 0.134 40.429 40.800 -0.841 0.000 1.014 117 D HN 0.275 nan 8.370 nan 0.000 0.496 118 Q N 0.412 120.168 119.800 -0.073 0.000 2.249 118 Q HA 0.358 4.698 4.340 0.000 0.000 0.226 118 Q C 0.436 176.423 176.000 -0.021 0.000 0.983 118 Q CA -0.978 54.795 55.803 -0.051 0.000 0.930 118 Q CB 2.266 30.974 28.738 -0.050 0.000 1.193 118 Q HN 0.237 nan 8.270 nan 0.000 0.508 119 V N -0.633 119.273 119.914 -0.014 0.000 2.963 119 V HA -0.087 4.033 4.120 0.000 0.000 0.306 119 V C 1.165 177.254 176.094 -0.009 0.000 1.077 119 V CA 0.032 62.329 62.300 -0.004 0.000 1.124 119 V CB 0.948 32.771 31.823 -0.000 0.000 0.987 119 V HN 0.911 nan 8.190 nan 0.000 0.487 120 Q N 2.035 121.831 119.800 -0.007 0.000 2.133 120 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 120 Q C 1.338 177.340 176.000 0.003 0.000 0.991 120 Q CA 2.229 58.024 55.803 -0.014 0.000 0.867 120 Q CB -0.318 28.420 28.738 -0.000 0.000 0.911 120 Q HN 1.112 nan 8.270 nan 0.000 0.417 121 T N 0.618 115.180 114.554 0.013 0.000 4.280 121 T HA 0.222 4.572 4.350 0.000 0.000 0.245 121 T C -0.344 174.366 174.700 0.017 0.000 1.100 121 T CA -0.619 61.494 62.100 0.022 0.000 1.137 121 T CB -0.167 68.713 68.868 0.020 0.000 1.296 121 T HN 0.104 nan 8.240 nan 0.000 0.998 122 K N 1.656 122.068 120.400 0.019 0.000 2.117 122 K HA 0.568 4.888 4.320 0.000 0.000 0.240 122 K C 0.286 176.905 176.600 0.031 0.000 1.031 122 K CA -0.968 55.327 56.287 0.015 0.000 0.909 122 K CB 0.722 33.226 32.500 0.007 0.000 1.097 122 K HN 0.674 nan 8.250 nan 0.000 0.492 123 R N -0.793 119.724 120.500 0.030 0.000 2.867 123 R HA 0.502 4.842 4.340 0.000 0.000 0.268 123 R C -0.893 175.446 176.300 0.066 0.000 1.014 123 R CA -1.010 55.120 56.100 0.049 0.000 0.946 123 R CB 1.000 31.322 30.300 0.037 0.000 1.208 123 R HN 0.771 nan 8.270 nan 0.000 0.477 124 C N 2.052 121.415 119.300 0.104 0.000 2.431 124 C HA 0.044 4.504 4.460 0.000 0.000 0.397 124 C C 2.139 177.195 174.990 0.111 0.000 1.436 124 C CA 1.172 60.278 59.018 0.147 0.000 1.596 124 C CB -0.566 27.293 27.740 0.199 0.000 2.550 124 C HN 0.969 nan 8.230 nan 0.000 0.596 125 G N 3.171 112.032 108.800 0.103 0.000 2.470 125 G HA2 -0.147 3.813 3.960 0.000 0.000 0.220 125 G HA3 -0.147 3.813 3.960 0.000 0.000 0.220 125 G C 1.264 176.115 174.900 -0.083 0.000 1.121 125 G CA 0.535 45.623 45.100 -0.020 0.000 0.766 125 G HN 0.973 nan 8.290 nan 0.000 0.553 126 H N -0.425 118.685 119.070 0.067 0.000 2.517 126 H HA 0.304 4.860 4.556 0.000 0.000 0.282 126 H C 0.347 175.710 175.328 0.058 0.000 1.023 126 H CA -0.148 55.943 56.048 0.070 0.000 1.169 126 H CB 0.350 30.177 29.762 0.108 0.000 1.454 126 H HN 0.217 nan 8.280 nan 0.000 0.556 127 L N 0.735 122.030 121.223 0.119 0.000 2.343 127 L HA 0.446 4.786 4.340 0.000 0.000 0.275 127 L C 0.713 177.601 176.870 0.030 0.000 1.056 127 L CA -0.916 53.968 54.840 0.073 0.000 0.804 127 L CB 1.267 43.365 42.059 0.065 0.000 1.203 127 L HN 0.052 nan 8.230 nan 0.000 0.440 128 A N 1.182 124.016 122.820 0.023 0.000 2.425 128 A HA 0.510 4.830 4.320 0.000 0.000 0.242 128 A C 1.040 178.621 177.584 -0.006 0.000 1.077 128 A CA 0.615 52.653 52.037 0.003 0.000 0.781 128 A CB 0.202 19.205 19.000 0.006 0.000 1.020 128 A HN 1.109 nan 8.150 nan 0.000 0.494 129 G N 0.217 109.004 108.800 -0.022 0.000 2.179 129 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 129 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 129 G C 0.213 175.093 174.900 -0.033 0.000 0.990 129 G CA 0.215 45.300 45.100 -0.024 0.000 0.646 129 G HN 0.822 nan 8.290 nan 0.000 0.517 130 K N 0.325 120.699 120.400 -0.043 0.000 2.511 130 K HA 0.292 4.612 4.320 0.000 0.000 0.280 130 K C 0.379 176.942 176.600 -0.062 0.000 1.008 130 K CA 0.579 56.836 56.287 -0.050 0.000 1.050 130 K CB 0.497 32.957 32.500 -0.066 0.000 0.889 130 K HN 0.390 nan 8.250 nan 0.000 0.484 131 I N 4.130 124.673 120.570 -0.045 0.000 2.493 131 I HA 0.375 4.545 4.170 0.000 0.000 0.298 131 I C -0.122 175.976 176.117 -0.032 0.000 0.998 131 I CA -0.750 60.528 61.300 -0.037 0.000 1.137 131 I CB 1.109 39.098 38.000 -0.020 0.000 1.310 131 I HN 0.307 nan 8.210 nan 0.000 0.445 132 L N 4.789 126.003 121.223 -0.015 0.000 2.303 132 L HA 0.657 4.997 4.340 0.000 0.000 0.256 132 L C -0.581 176.298 176.870 0.014 0.000 1.034 132 L CA -1.130 53.706 54.840 -0.007 0.000 0.832 132 L CB 2.037 44.106 42.059 0.018 0.000 1.403 132 L HN 0.235 nan 8.230 nan 0.000 0.419 133 V N 0.507 120.424 119.914 0.006 0.000 2.837 133 V HA 0.225 4.345 4.120 0.000 0.000 0.310 133 V C -0.641 175.465 176.094 0.020 0.000 1.059 133 V CA -0.515 61.799 62.300 0.022 0.000 1.004 133 V CB 1.981 33.826 31.823 0.037 0.000 1.045 133 V HN 0.923 nan 8.190 nan 0.000 0.465 134 D N 2.277 122.690 120.400 0.021 0.000 2.361 134 D HA -0.003 4.637 4.640 0.000 0.000 0.239 134 D C 1.020 177.335 176.300 0.024 0.000 1.200 134 D CA 0.202 54.202 54.000 0.001 0.000 0.915 134 D CB 0.839 41.639 40.800 0.000 0.000 1.170 134 D HN 0.520 nan 8.370 nan 0.000 0.444 135 T N 0.385 114.939 114.554 -0.001 0.000 2.635 135 T HA -0.198 4.152 4.350 0.000 0.000 0.267 135 T C 1.194 175.955 174.700 0.102 0.000 1.040 135 T CA 1.799 63.935 62.100 0.061 0.000 1.156 135 T CB -0.346 68.530 68.868 0.015 0.000 0.863 135 T HN 0.461 nan 8.240 nan 0.000 0.430 136 D N 0.736 121.161 120.400 0.042 0.000 2.106 136 D HA -0.090 4.550 4.640 0.000 0.000 0.191 136 D C 2.395 178.714 176.300 0.030 0.000 0.997 136 D CA 1.437 55.452 54.000 0.025 0.000 0.834 136 D CB -0.689 40.114 40.800 0.006 0.000 0.956 136 D HN 0.327 nan 8.370 nan 0.000 0.448 137 T N -0.187 114.394 114.554 0.044 0.000 2.803 137 T HA -0.208 4.142 4.350 0.000 0.000 0.269 137 T C 1.726 176.465 174.700 0.066 0.000 1.052 137 T CA 1.104 63.230 62.100 0.044 0.000 1.136 137 T CB -0.387 68.509 68.868 0.048 0.000 0.864 137 T HN 0.244 nan 8.240 nan 0.000 0.467 138 Y N 2.082 122.367 120.300 -0.025 0.000 2.153 138 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 138 Y C 2.244 178.131 175.900 -0.023 0.000 1.127 138 Y CA 0.464 58.549 58.100 -0.026 0.000 1.131 138 Y CB -0.842 37.600 38.460 -0.030 0.000 0.995 138 Y HN -0.027 nan 8.280 nan 0.000 0.505 139 V N 0.242 120.032 119.914 -0.206 0.000 2.250 139 V HA -0.435 3.685 4.120 0.000 0.000 0.250 139 V C 2.320 178.292 176.094 -0.203 0.000 1.060 139 V CA 2.709 64.856 62.300 -0.255 0.000 1.030 139 V CB -1.486 30.280 31.823 -0.094 0.000 0.643 139 V HN 0.531 nan 8.190 nan 0.000 0.445 140 T N -0.768 113.719 114.554 -0.112 0.000 2.778 140 T HA -0.243 4.107 4.350 0.000 0.000 0.269 140 T C 2.023 176.669 174.700 -0.091 0.000 1.050 140 T CA 1.676 63.730 62.100 -0.078 0.000 1.137 140 T CB -0.292 68.553 68.868 -0.038 0.000 0.860 140 T HN 0.454 nan 8.240 nan 0.000 0.468 141 R N 0.171 120.596 120.500 -0.125 0.000 2.075 141 R HA 0.005 4.345 4.340 0.000 0.000 0.232 141 R C 2.282 178.503 176.300 -0.132 0.000 1.126 141 R CA 1.054 57.090 56.100 -0.107 0.000 0.963 141 R CB -0.222 30.025 30.300 -0.087 0.000 0.858 141 R HN 0.343 nan 8.270 nan 0.000 0.435 142 I N 0.096 120.530 120.570 -0.227 0.000 2.333 142 I HA -0.151 4.019 4.170 0.000 0.000 0.246 142 I C 2.373 178.423 176.117 -0.113 0.000 1.106 142 I CA 1.133 62.314 61.300 -0.198 0.000 1.411 142 I CB -0.909 36.922 38.000 -0.281 0.000 1.082 142 I HN 0.142 nan 8.210 nan 0.000 0.420 143 R N 1.297 121.732 120.500 -0.109 0.000 2.081 143 R HA -0.119 4.221 4.340 0.000 0.000 0.235 143 R C 2.459 178.737 176.300 -0.037 0.000 1.131 143 R CA 1.604 57.664 56.100 -0.067 0.000 0.960 143 R CB -0.184 30.078 30.300 -0.064 0.000 0.856 143 R HN 0.309 nan 8.270 nan 0.000 0.436 144 A N 0.676 123.475 122.820 -0.035 0.000 1.903 144 A HA -0.258 4.062 4.320 0.000 0.000 0.219 144 A C 2.346 179.941 177.584 0.020 0.000 1.191 144 A CA 2.203 54.236 52.037 -0.007 0.000 0.638 144 A CB -1.028 17.968 19.000 -0.006 0.000 0.823 144 A HN 0.563 nan 8.150 nan 0.000 0.451 145 A N -0.973 121.861 122.820 0.023 0.000 1.872 145 A HA 0.099 4.419 4.320 0.000 0.000 0.214 145 A C 2.244 179.877 177.584 0.081 0.000 1.187 145 A CA 1.595 53.688 52.037 0.093 0.000 0.614 145 A CB -0.980 18.062 19.000 0.070 0.000 0.826 145 A HN 0.428 nan 8.150 nan 0.000 0.442 146 V N 0.143 120.071 119.914 0.024 0.000 2.252 146 V HA -0.376 3.744 4.120 0.000 0.000 0.249 146 V C 2.681 178.796 176.094 0.034 0.000 1.056 146 V CA 2.491 64.807 62.300 0.026 0.000 1.022 146 V CB -1.069 30.755 31.823 0.002 0.000 0.641 146 V HN 0.655 nan 8.190 nan 0.000 0.445 147 Q N -0.422 119.391 119.800 0.021 0.000 2.124 147 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 147 Q C 2.389 178.408 176.000 0.031 0.000 0.977 147 Q CA 1.614 57.429 55.803 0.020 0.000 0.850 147 Q CB -0.444 28.299 28.738 0.008 0.000 0.901 147 Q HN 0.688 nan 8.270 nan 0.000 0.429 148 A N 1.092 123.937 122.820 0.041 0.000 1.940 148 A HA -0.228 4.092 4.320 0.000 0.000 0.219 148 A C 2.004 179.622 177.584 0.057 0.000 1.176 148 A CA 1.375 53.440 52.037 0.046 0.000 0.631 148 A CB -0.444 18.588 19.000 0.053 0.000 0.814 148 A HN 0.201 nan 8.150 nan 0.000 0.446 149 R N -0.674 119.873 120.500 0.079 0.000 2.070 149 R HA -0.182 4.158 4.340 0.000 0.000 0.233 149 R C 2.508 178.842 176.300 0.058 0.000 1.137 149 R CA 2.048 58.200 56.100 0.087 0.000 0.945 149 R CB -0.313 30.051 30.300 0.107 0.000 0.845 149 R HN 0.718 nan 8.270 nan 0.000 0.430 150 Q N -0.527 119.301 119.800 0.047 0.000 2.079 150 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 150 Q C 2.234 178.252 176.000 0.029 0.000 0.974 150 Q CA 1.310 57.134 55.803 0.035 0.000 0.840 150 Q CB -0.109 28.645 28.738 0.028 0.000 0.898 150 Q HN 0.251 nan 8.270 nan 0.000 0.430 151 R N 0.717 121.233 120.500 0.027 0.000 2.096 151 R HA -0.179 4.161 4.340 0.000 0.000 0.240 151 R C 2.244 178.557 176.300 0.022 0.000 1.139 151 R CA 1.868 57.981 56.100 0.021 0.000 0.952 151 R CB -0.368 29.944 30.300 0.020 0.000 0.854 151 R HN 0.429 nan 8.270 nan 0.000 0.436 152 I N -3.120 117.466 120.570 0.027 0.000 3.684 152 I HA 0.289 4.459 4.170 0.000 0.000 0.304 152 I C 0.849 176.982 176.117 0.028 0.000 1.278 152 I CA 0.702 62.017 61.300 0.025 0.000 1.272 152 I CB 0.340 38.355 38.000 0.025 0.000 1.029 152 I HN 0.265 nan 8.210 nan 0.000 0.458 153 G N 1.685 110.503 108.800 0.031 0.000 2.160 153 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 153 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 153 G C 0.299 175.222 174.900 0.039 0.000 1.008 153 G CA 0.461 45.580 45.100 0.031 0.000 0.724 153 G HN 0.673 nan 8.290 nan 0.000 0.514 154 S N -0.409 115.320 115.700 0.049 0.000 2.523 154 S HA 0.448 4.918 4.470 0.000 0.000 0.275 154 S C 0.982 175.624 174.600 0.071 0.000 1.281 154 S CA -0.080 58.156 58.200 0.060 0.000 1.050 154 S CB 0.732 63.975 63.200 0.071 0.000 0.937 154 S HN 0.176 nan 8.310 nan 0.000 0.492 155 D N 3.489 123.930 120.400 0.068 0.000 2.338 155 D HA 0.094 4.734 4.640 0.000 0.000 0.239 155 D C 0.614 176.974 176.300 0.101 0.000 1.095 155 D CA 0.151 54.195 54.000 0.073 0.000 0.888 155 D CB -0.335 40.500 40.800 0.058 0.000 0.899 155 D HN 0.595 nan 8.370 nan 0.000 0.525 156 I N 0.855 121.508 120.570 0.138 0.000 2.752 156 I HA -0.109 4.061 4.170 0.000 0.000 0.287 156 I C -0.087 176.154 176.117 0.206 0.000 1.188 156 I CA -0.053 61.372 61.300 0.207 0.000 1.427 156 I CB 0.833 39.005 38.000 0.288 0.000 1.365 156 I HN -0.333 nan 8.210 nan 0.000 0.585 157 V N 8.021 128.045 119.914 0.184 0.000 2.432 157 V HA 0.162 4.282 4.120 0.000 0.000 0.275 157 V C -0.119 175.958 176.094 -0.028 0.000 1.043 157 V CA -0.485 61.865 62.300 0.083 0.000 0.925 157 V CB 1.359 33.219 31.823 0.061 0.000 0.985 157 V HN 0.443 nan 8.190 nan 0.000 0.466 158 V N 7.275 127.126 119.914 -0.104 0.000 2.294 158 V HA 0.399 4.519 4.120 0.000 0.000 0.272 158 V C 0.050 176.053 176.094 -0.151 0.000 1.027 158 V CA -0.295 61.826 62.300 -0.299 0.000 0.823 158 V CB 0.865 32.552 31.823 -0.226 0.000 1.030 158 V HN 0.639 nan 8.190 nan 0.000 0.457 159 I N 4.371 124.853 120.570 -0.146 0.000 2.312 159 I HA 0.520 4.690 4.170 0.000 0.000 0.291 159 I C 0.742 176.891 176.117 0.053 0.000 1.031 159 I CA -0.005 61.283 61.300 -0.020 0.000 1.293 159 I CB 1.222 39.270 38.000 0.079 0.000 1.403 159 I HN 0.620 nan 8.210 nan 0.000 0.484 160 A N 7.660 130.534 122.820 0.089 0.000 2.252 160 A HA 0.531 4.851 4.320 0.000 0.000 0.309 160 A C -0.021 177.670 177.584 0.179 0.000 1.285 160 A CA -0.559 51.580 52.037 0.170 0.000 0.900 160 A CB 0.456 19.605 19.000 0.248 0.000 1.157 160 A HN 0.816 nan 8.150 nan 0.000 0.536 161 R N 1.587 122.119 120.500 0.054 0.000 2.486 161 R HA 0.618 4.958 4.340 0.000 0.000 0.286 161 R C -0.655 175.507 176.300 -0.230 0.000 0.999 161 R CA -0.084 55.825 56.100 -0.318 0.000 0.993 161 R CB 1.276 31.052 30.300 -0.873 0.000 1.084 161 R HN 0.605 nan 8.270 nan 0.000 0.487 162 T N 0.857 115.238 114.554 -0.289 0.000 2.861 162 T HA 0.229 4.579 4.350 0.000 0.000 0.287 162 T C -0.454 174.074 174.700 -0.288 0.000 1.003 162 T CA -0.729 61.183 62.100 -0.314 0.000 0.977 162 T CB 1.315 70.029 68.868 -0.256 0.000 0.996 162 T HN 0.657 nan 8.240 nan 0.000 0.448 163 D N 2.545 122.783 120.400 -0.270 0.000 2.342 163 D HA 0.081 4.721 4.640 0.000 0.000 0.221 163 D C 1.533 177.746 176.300 -0.145 0.000 1.101 163 D CA 0.197 54.073 54.000 -0.207 0.000 0.837 163 D CB 0.610 41.299 40.800 -0.185 0.000 0.938 163 D HN 0.634 nan 8.370 nan 0.000 0.508 164 S N -0.045 115.583 115.700 -0.121 0.000 2.486 164 S HA -0.069 4.401 4.470 0.000 0.000 0.220 164 S C 1.963 176.553 174.600 -0.018 0.000 1.011 164 S CA -0.205 57.977 58.200 -0.030 0.000 0.921 164 S CB 0.026 63.267 63.200 0.068 0.000 0.785 164 S HN 0.141 nan 8.310 nan 0.000 0.517 165 L N 2.854 124.057 121.223 -0.034 0.000 2.034 165 L HA -0.272 4.068 4.340 0.000 0.000 0.217 165 L C 2.687 179.548 176.870 -0.016 0.000 1.077 165 L CA 2.725 57.566 54.840 0.002 0.000 0.769 165 L CB -1.208 40.863 42.059 0.019 0.000 0.890 165 L HN 0.643 nan 8.230 nan 0.000 0.435 166 Q N -1.520 118.246 119.800 -0.058 0.000 2.084 166 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 166 Q C 1.633 177.575 176.000 -0.097 0.000 0.978 166 Q CA 2.685 58.447 55.803 -0.068 0.000 0.844 166 Q CB -0.565 28.125 28.738 -0.081 0.000 0.898 166 Q HN 0.659 nan 8.270 nan 0.000 0.426 167 T N -1.928 112.520 114.554 -0.176 0.000 3.021 167 T HA 0.051 4.402 4.350 0.000 0.000 0.245 167 T C 1.392 175.885 174.700 -0.345 0.000 1.028 167 T CA 0.753 62.669 62.100 -0.305 0.000 1.139 167 T CB -0.255 68.309 68.868 -0.507 0.000 0.884 167 T HN 0.379 nan 8.240 nan 0.000 0.457 168 H N 1.749 120.798 119.070 -0.034 0.000 2.551 168 H HA 0.454 5.010 4.556 0.000 0.000 0.271 168 H C 1.588 176.910 175.328 -0.009 0.000 0.984 168 H CA 0.392 56.423 56.048 -0.027 0.000 1.164 168 H CB -0.218 29.518 29.762 -0.045 0.000 1.437 168 H HN 0.648 nan 8.280 nan 0.000 0.550 169 G N 0.640 109.491 108.800 0.085 0.000 2.814 169 G HA2 -0.343 3.617 3.960 0.000 0.000 0.677 169 G HA3 -0.343 3.617 3.960 0.000 0.000 0.677 169 G C 0.382 175.353 174.900 0.119 0.000 1.429 169 G CA 0.104 45.263 45.100 0.098 0.000 0.868 169 G HN 0.363 nan 8.290 nan 0.000 0.553 170 Y N 0.637 120.952 120.300 0.026 0.000 2.128 170 Y HA -0.119 4.432 4.550 0.000 0.000 0.284 170 Y C 2.835 178.751 175.900 0.025 0.000 1.154 170 Y CA 2.746 60.861 58.100 0.025 0.000 1.149 170 Y CB -0.056 38.418 38.460 0.023 0.000 0.976 170 Y HN 0.630 nan 8.280 nan 0.000 0.505 171 E N 0.458 120.719 120.200 0.102 0.000 2.065 171 E HA -0.296 4.054 4.350 0.000 0.000 0.201 171 E C 2.122 178.668 176.600 -0.090 0.000 1.016 171 E CA 1.852 58.259 56.400 0.012 0.000 0.818 171 E CB -0.457 29.288 29.700 0.075 0.000 0.749 171 E HN 0.606 nan 8.360 nan 0.000 0.453 172 E N 0.426 120.595 120.200 -0.053 0.000 2.150 172 E HA -0.089 4.261 4.350 0.000 0.000 0.193 172 E C 1.921 178.454 176.600 -0.112 0.000 0.985 172 E CA 1.453 57.804 56.400 -0.081 0.000 0.814 172 E CB -0.046 29.614 29.700 -0.066 0.000 0.752 172 E HN 0.152 nan 8.360 nan 0.000 0.466 173 S N -0.500 115.121 115.700 -0.131 0.000 2.371 173 S HA -0.114 4.356 4.470 0.000 0.000 0.224 173 S C 2.143 176.645 174.600 -0.162 0.000 1.029 173 S CA 1.016 59.130 58.200 -0.142 0.000 0.978 173 S CB -0.558 62.561 63.200 -0.135 0.000 0.833 173 S HN 0.142 nan 8.310 nan 0.000 0.466 174 V N 2.778 122.522 119.914 -0.283 0.000 2.287 174 V HA -0.236 3.884 4.120 0.000 0.000 0.248 174 V C 2.953 178.984 176.094 -0.104 0.000 1.053 174 V CA 1.777 63.941 62.300 -0.227 0.000 1.027 174 V CB -1.494 30.103 31.823 -0.377 0.000 0.646 174 V HN 0.593 nan 8.190 nan 0.000 0.447 175 A N -0.101 122.658 122.820 -0.102 0.000 1.892 175 A HA -0.294 4.026 4.320 0.000 0.000 0.218 175 A C 2.363 179.930 177.584 -0.029 0.000 1.188 175 A CA 2.272 54.272 52.037 -0.061 0.000 0.631 175 A CB -0.576 18.385 19.000 -0.065 0.000 0.822 175 A HN 0.524 nan 8.150 nan 0.000 0.447 176 R N -0.737 119.746 120.500 -0.029 0.000 2.081 176 R HA -0.052 4.288 4.340 0.000 0.000 0.235 176 R C 2.096 178.487 176.300 0.151 0.000 1.131 176 R CA 1.513 57.639 56.100 0.044 0.000 0.960 176 R CB -0.474 29.787 30.300 -0.065 0.000 0.856 176 R HN 0.543 nan 8.270 nan 0.000 0.436 177 L N 0.093 121.385 121.223 0.114 0.000 2.056 177 L HA -0.144 4.196 4.340 0.000 0.000 0.207 177 L C 2.569 179.518 176.870 0.132 0.000 1.078 177 L CA 1.185 56.160 54.840 0.224 0.000 0.749 177 L CB -0.407 41.797 42.059 0.241 0.000 0.901 177 L HN 0.164 nan 8.230 nan 0.000 0.433 178 R N 0.200 120.708 120.500 0.015 0.000 2.112 178 R HA -0.228 4.112 4.340 0.000 0.000 0.242 178 R C 2.369 178.591 176.300 -0.130 0.000 1.137 178 R CA 1.758 57.797 56.100 -0.102 0.000 0.944 178 R CB -0.706 29.550 30.300 -0.073 0.000 0.857 178 R HN 0.387 nan 8.270 nan 0.000 0.435 179 A N 1.196 123.989 122.820 -0.046 0.000 1.898 179 A HA -0.068 4.252 4.320 0.000 0.000 0.216 179 A C 2.439 179.983 177.584 -0.065 0.000 1.181 179 A CA 1.583 53.593 52.037 -0.046 0.000 0.620 179 A CB -0.652 18.352 19.000 0.007 0.000 0.819 179 A HN 0.415 nan 8.150 nan 0.000 0.442 180 A N 0.489 123.311 122.820 0.004 0.000 1.869 180 A HA -0.275 4.045 4.320 0.000 0.000 0.218 180 A C 2.211 179.730 177.584 -0.109 0.000 1.203 180 A CA 2.572 54.602 52.037 -0.013 0.000 0.638 180 A CB -0.670 18.453 19.000 0.205 0.000 0.831 180 A HN 0.637 nan 8.150 nan 0.000 0.450 181 R N -0.168 120.103 120.500 -0.381 0.000 2.113 181 R HA -0.225 4.115 4.340 0.000 0.000 0.244 181 R C 1.580 177.622 176.300 -0.431 0.000 1.142 181 R CA 2.352 57.933 56.100 -0.864 0.000 0.953 181 R CB -0.686 28.651 30.300 -1.605 0.000 0.860 181 R HN 0.459 nan 8.270 nan 0.000 0.438 182 D N 0.319 120.535 120.400 -0.306 0.000 2.104 182 D HA -0.144 4.496 4.640 0.000 0.000 0.194 182 D C 1.621 177.836 176.300 -0.142 0.000 0.994 182 D CA 1.919 55.801 54.000 -0.198 0.000 0.830 182 D CB -0.433 40.280 40.800 -0.145 0.000 0.959 182 D HN 0.491 nan 8.370 nan 0.000 0.452 183 A N -0.817 121.928 122.820 -0.126 0.000 2.248 183 A HA 0.324 4.644 4.320 0.000 0.000 0.210 183 A C 1.780 179.320 177.584 -0.073 0.000 1.174 183 A CA 1.539 53.518 52.037 -0.096 0.000 0.750 183 A CB -0.317 18.616 19.000 -0.111 0.000 0.780 183 A HN 0.341 nan 8.150 nan 0.000 0.478 184 G N -2.557 106.202 108.800 -0.069 0.000 2.231 184 G HA2 0.164 4.124 3.960 0.000 0.000 0.206 184 G HA3 0.164 4.124 3.960 0.000 0.000 0.206 184 G C 0.491 175.421 174.900 0.051 0.000 0.996 184 G CA 0.084 45.173 45.100 -0.019 0.000 0.645 184 G HN 1.538 nan 8.290 nan 0.000 0.498 185 A N 0.476 123.356 122.820 0.099 0.000 2.466 185 A HA 0.506 4.826 4.320 0.000 0.000 0.238 185 A C 1.140 179.007 177.584 0.472 0.000 1.074 185 A CA 1.061 53.243 52.037 0.241 0.000 0.774 185 A CB 0.267 19.454 19.000 0.311 0.000 1.015 185 A HN 0.207 nan 8.150 nan 0.000 0.498 186 D N -0.182 120.387 120.400 0.281 0.000 2.277 186 D HA 0.142 4.782 4.640 0.000 0.000 0.209 186 D C 0.020 176.290 176.300 -0.050 0.000 0.970 186 D CA 1.165 55.310 54.000 0.241 0.000 0.874 186 D CB 0.371 41.219 40.800 0.080 0.000 0.982 186 D HN 0.237 nan 8.370 nan 0.000 0.504 187 V N -0.019 119.685 119.914 -0.351 0.000 2.925 187 V HA 0.615 4.735 4.120 0.000 0.000 0.311 187 V C 0.213 175.731 176.094 -0.959 0.000 1.104 187 V CA -1.119 60.719 62.300 -0.769 0.000 0.954 187 V CB 2.191 33.799 31.823 -0.359 0.000 1.022 187 V HN 0.039 nan 8.190 nan 0.000 0.427 188 G N 1.452 109.566 108.800 -1.143 0.000 2.400 188 G HA2 0.706 4.666 3.960 0.000 0.000 0.333 188 G HA3 0.706 4.666 3.960 0.000 0.000 0.333 188 G C -1.294 173.536 174.900 -0.116 0.000 1.143 188 G CA -0.430 44.319 45.100 -0.585 0.000 0.914 188 G HN 0.711 nan 8.290 nan 0.000 0.480 189 F N 3.543 123.415 119.950 -0.130 0.000 3.090 189 F HA 0.365 4.892 4.527 0.000 0.000 0.381 189 F C -0.796 174.958 175.800 -0.076 0.000 1.231 189 F CA -1.010 56.916 58.000 -0.124 0.000 1.177 189 F CB 0.887 39.773 39.000 -0.190 0.000 1.598 189 F HN 0.216 nan 8.300 nan 0.000 0.589 190 L N 5.229 126.648 121.223 0.327 0.000 2.342 190 L HA 0.207 4.547 4.340 0.000 0.000 0.285 190 L C 0.061 177.056 176.870 0.208 0.000 1.095 190 L CA -0.148 54.789 54.840 0.163 0.000 0.843 190 L CB 0.775 42.924 42.059 0.150 0.000 1.201 190 L HN 0.623 nan 8.230 nan 0.000 0.445 191 E N 3.800 123.990 120.200 -0.017 0.000 2.366 191 E HA 0.375 4.725 4.350 0.000 0.000 0.266 191 E C 0.656 177.217 176.600 -0.065 0.000 1.051 191 E CA 0.422 56.817 56.400 -0.009 0.000 0.884 191 E CB 1.107 30.629 29.700 -0.297 0.000 1.006 191 E HN 0.688 nan 8.360 nan 0.000 0.417 192 G N 4.190 112.923 108.800 -0.112 0.000 2.256 192 G HA2 -0.253 3.707 3.960 0.000 0.000 0.272 192 G HA3 -0.253 3.707 3.960 0.000 0.000 0.272 192 G C 0.106 174.985 174.900 -0.034 0.000 1.076 192 G CA 0.146 45.099 45.100 -0.245 0.000 0.882 192 G HN 0.538 nan 8.290 nan 0.000 0.497 193 I N -0.028 120.574 120.570 0.054 0.000 2.775 193 I HA 0.088 4.258 4.170 0.000 0.000 0.290 193 I C 1.688 177.858 176.117 0.089 0.000 1.203 193 I CA 0.961 62.321 61.300 0.099 0.000 1.433 193 I CB 0.924 39.015 38.000 0.151 0.000 1.354 193 I HN 0.193 nan 8.210 nan 0.000 0.579 194 T N 3.201 117.806 114.554 0.085 0.000 3.014 194 T HA 0.089 4.439 4.350 0.000 0.000 0.250 194 T C 0.230 174.967 174.700 0.060 0.000 1.060 194 T CA 0.492 62.632 62.100 0.067 0.000 1.040 194 T CB 0.096 68.997 68.868 0.055 0.000 0.971 194 T HN 0.827 nan 8.240 nan 0.000 0.497 195 S N -0.789 114.948 115.700 0.062 0.000 2.552 195 S HA 0.487 4.957 4.470 0.000 0.000 0.272 195 S C 0.160 174.797 174.600 0.062 0.000 1.150 195 S CA -1.002 57.227 58.200 0.048 0.000 0.849 195 S CB 1.497 64.710 63.200 0.021 0.000 1.113 195 S HN 0.132 nan 8.310 nan 0.000 0.458 196 R N 0.689 121.223 120.500 0.057 0.000 2.120 196 R HA -0.091 4.249 4.340 0.000 0.000 0.234 196 R C 1.480 177.808 176.300 0.047 0.000 1.123 196 R CA 1.897 58.038 56.100 0.067 0.000 0.975 196 R CB -0.365 29.969 30.300 0.056 0.000 0.866 196 R HN 0.750 nan 8.270 nan 0.000 0.446 197 E N 0.576 120.786 120.200 0.016 0.000 2.038 197 E HA -0.216 4.134 4.350 0.000 0.000 0.195 197 E C 1.872 178.452 176.600 -0.033 0.000 1.000 197 E CA 1.505 57.895 56.400 -0.016 0.000 0.803 197 E CB -0.132 29.544 29.700 -0.040 0.000 0.750 197 E HN 0.235 nan 8.360 nan 0.000 0.448 198 M N 0.042 119.622 119.600 -0.035 0.000 2.159 198 M HA -0.136 4.344 4.480 0.000 0.000 0.263 198 M C 2.088 178.436 176.300 0.080 0.000 1.063 198 M CA 1.676 56.952 55.300 -0.040 0.000 1.110 198 M CB -0.003 32.596 32.600 -0.002 0.000 1.374 198 M HN 0.202 nan 8.290 nan 0.000 0.411 199 A N 0.527 123.422 122.820 0.125 0.000 1.902 199 A HA -0.168 4.152 4.320 0.000 0.000 0.217 199 A C 2.109 179.716 177.584 0.038 0.000 1.181 199 A CA 1.608 53.772 52.037 0.211 0.000 0.623 199 A CB -0.613 18.591 19.000 0.340 0.000 0.818 199 A HN 0.563 nan 8.150 nan 0.000 0.443 200 R N -1.361 119.148 120.500 0.014 0.000 2.115 200 R HA -0.107 4.233 4.340 0.000 0.000 0.226 200 R C 2.335 178.610 176.300 -0.041 0.000 1.100 200 R CA 1.461 57.535 56.100 -0.043 0.000 0.980 200 R CB -0.105 30.183 30.300 -0.021 0.000 0.875 200 R HN 0.594 nan 8.270 nan 0.000 0.445 201 Q N 0.338 120.131 119.800 -0.012 0.000 2.331 201 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 201 Q C 1.585 177.659 176.000 0.123 0.000 0.944 201 Q CA 0.970 56.776 55.803 0.004 0.000 0.892 201 Q CB 0.432 29.112 28.738 -0.097 0.000 0.983 201 Q HN 0.139 nan 8.270 nan 0.000 0.482 202 V N -0.179 119.831 119.914 0.161 0.000 2.649 202 V HA -0.081 4.039 4.120 0.000 0.000 0.248 202 V C 2.128 178.251 176.094 0.049 0.000 1.054 202 V CA 1.068 63.484 62.300 0.193 0.000 1.073 202 V CB -0.505 31.427 31.823 0.182 0.000 0.699 202 V HN 0.280 nan 8.190 nan 0.000 0.463 203 I N 0.133 120.660 120.570 -0.073 0.000 2.226 203 I HA -0.286 3.884 4.170 0.000 0.000 0.245 203 I C 2.703 178.788 176.117 -0.054 0.000 1.100 203 I CA 1.787 62.991 61.300 -0.161 0.000 1.374 203 I CB -0.199 37.591 38.000 -0.350 0.000 1.057 203 I HN 0.353 nan 8.210 nan 0.000 0.413 204 Q N 0.381 120.168 119.800 -0.022 0.000 2.123 204 Q HA -0.204 4.136 4.340 0.000 0.000 0.199 204 Q C 1.562 177.583 176.000 0.035 0.000 0.966 204 Q CA 1.278 57.083 55.803 0.004 0.000 0.845 204 Q CB 0.195 28.934 28.738 0.003 0.000 0.907 204 Q HN 0.388 nan 8.270 nan 0.000 0.439 205 D N -0.279 120.160 120.400 0.065 0.000 2.219 205 D HA -0.081 4.559 4.640 0.000 0.000 0.205 205 D C 0.556 176.902 176.300 0.077 0.000 0.970 205 D CA 0.744 54.794 54.000 0.082 0.000 0.851 205 D CB 0.335 41.215 40.800 0.134 0.000 0.943 205 D HN 0.177 nan 8.370 nan 0.000 0.488 206 L N 0.387 121.667 121.223 0.096 0.000 3.110 206 L HA 0.392 4.732 4.340 0.000 0.000 0.266 206 L C 0.099 177.057 176.870 0.147 0.000 1.257 206 L CA -0.411 54.520 54.840 0.153 0.000 1.038 206 L CB -0.739 41.484 42.059 0.274 0.000 1.395 206 L HN -0.205 nan 8.230 nan 0.000 0.566 207 A N -0.229 122.639 122.820 0.080 0.000 2.603 207 A HA 0.328 4.648 4.320 0.000 0.000 0.235 207 A C 1.597 179.235 177.584 0.090 0.000 1.035 207 A CA 1.227 53.300 52.037 0.061 0.000 0.755 207 A CB -0.226 18.792 19.000 0.031 0.000 0.954 207 A HN 0.935 nan 8.150 nan 0.000 0.511 208 G N 0.503 109.356 108.800 0.088 0.000 2.205 208 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 208 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 208 G C -0.002 175.019 174.900 0.201 0.000 0.980 208 G CA 0.634 45.798 45.100 0.107 0.000 0.632 208 G HN 1.532 nan 8.290 nan 0.000 0.533 209 W N 3.175 124.471 121.300 -0.007 0.000 2.335 209 W HA 0.665 5.325 4.660 0.000 0.000 0.307 209 W C -2.140 174.382 176.519 0.005 0.000 1.117 209 W CA -3.004 54.341 57.345 0.000 0.000 1.228 209 W CB 0.900 30.360 29.460 0.000 0.000 1.240 209 W HN 0.010 nan 8.180 nan 0.000 0.468 210 P HA 0.109 nan 4.420 nan 0.000 0.266 210 P C -0.665 176.406 177.300 -0.381 0.000 1.195 210 P CA 0.395 63.358 63.100 -0.227 0.000 0.768 210 P CB 0.656 32.238 31.700 -0.197 0.000 0.838 211 L N 1.807 122.921 121.223 -0.181 0.000 2.309 211 L HA 0.638 4.979 4.340 0.000 0.000 0.261 211 L C -0.401 176.467 176.870 -0.002 0.000 1.021 211 L CA -1.172 53.597 54.840 -0.118 0.000 0.823 211 L CB 2.063 44.116 42.059 -0.009 0.000 1.366 211 L HN 0.253 nan 8.230 nan 0.000 0.423 212 L N 2.200 123.384 121.223 -0.065 0.000 2.409 212 L HA 0.551 4.891 4.340 0.000 0.000 0.272 212 L C -1.485 175.141 176.870 -0.406 0.000 0.980 212 L CA -0.655 54.000 54.840 -0.308 0.000 0.826 212 L CB 2.027 43.739 42.059 -0.578 0.000 1.268 212 L HN 0.451 nan 8.230 nan 0.000 0.407 213 L N 4.559 125.384 121.223 -0.662 0.000 2.325 213 L HA 0.510 4.850 4.340 0.000 0.000 0.279 213 L C -0.639 175.815 176.870 -0.694 0.000 1.054 213 L CA 0.153 54.500 54.840 -0.822 0.000 0.804 213 L CB 1.316 42.555 42.059 -1.368 0.000 1.200 213 L HN 0.722 nan 8.230 nan 0.000 0.436 214 N N 4.625 123.034 118.700 -0.485 0.000 2.546 214 N HA 0.221 4.961 4.740 0.000 0.000 0.238 214 N C -0.825 174.540 175.510 -0.243 0.000 0.984 214 N CA -0.398 52.409 53.050 -0.406 0.000 0.935 214 N CB 0.600 39.006 38.487 -0.135 0.000 1.122 214 N HN 0.574 nan 8.380 nan 0.000 0.510 215 M N 4.930 124.331 119.600 -0.332 0.000 3.422 215 M HA 0.265 4.745 4.480 0.000 0.000 0.248 215 M C -1.305 174.969 176.300 -0.044 0.000 1.433 215 M CA -0.834 54.382 55.300 -0.140 0.000 1.592 215 M CB -0.649 31.925 32.600 -0.044 0.000 1.078 215 M HN 0.116 nan 8.290 nan 0.000 0.578 216 V N 3.703 123.564 119.914 -0.089 0.000 2.461 216 V HA 0.210 4.330 4.120 0.000 0.000 0.275 216 V C 0.550 176.533 176.094 -0.185 0.000 1.047 216 V CA -0.565 61.646 62.300 -0.148 0.000 0.955 216 V CB 0.750 32.326 31.823 -0.412 0.000 0.988 216 V HN 0.570 nan 8.190 nan 0.000 0.471 217 E N 3.989 124.088 120.200 -0.168 0.000 2.319 217 E HA 0.321 4.671 4.350 0.000 0.000 0.268 217 E C 0.128 176.502 176.600 -0.378 0.000 1.050 217 E CA -0.527 55.624 56.400 -0.415 0.000 0.878 217 E CB 0.347 29.616 29.700 -0.718 0.000 1.066 217 E HN 0.820 nan 8.360 nan 0.000 0.406 218 H N -0.224 118.850 119.070 0.008 0.000 2.820 218 H HA -0.189 4.367 4.556 0.000 0.000 0.295 218 H C 0.405 175.739 175.328 0.010 0.000 1.187 218 H CA 0.749 56.802 56.048 0.009 0.000 1.144 218 H CB -1.866 27.896 29.762 0.000 0.000 1.354 218 H HN 0.734 nan 8.280 nan 0.000 0.395 219 G N -0.598 108.237 108.800 0.059 0.000 3.345 219 G HA2 0.544 4.504 3.960 0.000 0.000 0.202 219 G HA3 0.544 4.504 3.960 0.000 0.000 0.202 219 G C 1.060 176.116 174.900 0.260 0.000 1.740 219 G CA 0.213 45.407 45.100 0.157 0.000 0.806 219 G HN 0.367 nan 8.290 nan 0.000 0.718 220 A N -1.096 121.998 122.820 0.458 0.000 2.220 220 A HA 0.492 4.812 4.320 0.000 0.000 0.211 220 A C 0.902 178.593 177.584 0.179 0.000 1.176 220 A CA 0.814 52.991 52.037 0.234 0.000 0.834 220 A CB 0.106 19.163 19.000 0.095 0.000 0.868 220 A HN 0.356 nan 8.150 nan 0.000 0.488 221 T N 2.471 117.166 114.554 0.234 0.000 2.797 221 T HA 0.548 4.898 4.350 0.000 0.000 0.279 221 T C -2.891 171.867 174.700 0.097 0.000 0.991 221 T CA -1.102 61.094 62.100 0.160 0.000 0.979 221 T CB 1.831 70.822 68.868 0.205 0.000 0.943 221 T HN 0.067 nan 8.240 nan 0.000 0.444 222 P HA 0.346 nan 4.420 nan 0.000 0.281 222 P C -0.531 176.794 177.300 0.041 0.000 1.249 222 P CA -0.670 62.465 63.100 0.058 0.000 0.810 222 P CB 0.474 32.209 31.700 0.058 0.000 1.008 223 S N 1.547 117.267 115.700 0.034 0.000 2.589 223 S HA 0.076 4.546 4.470 0.000 0.000 0.306 223 S C 0.306 174.929 174.600 0.039 0.000 1.221 223 S CA 0.387 58.603 58.200 0.028 0.000 1.159 223 S CB -1.227 61.988 63.200 0.026 0.000 0.990 223 S HN 0.222 nan 8.310 nan 0.000 0.514 224 I N 3.721 124.316 120.570 0.042 0.000 2.410 224 I HA 0.204 4.374 4.170 0.000 0.000 0.286 224 I C 0.453 176.621 176.117 0.085 0.000 1.009 224 I CA -0.147 61.183 61.300 0.050 0.000 1.111 224 I CB 1.769 39.785 38.000 0.026 0.000 1.262 224 I HN 0.556 nan 8.210 nan 0.000 0.443 225 S N 4.525 120.278 115.700 0.089 0.000 2.585 225 S HA 0.426 4.896 4.470 0.000 0.000 0.273 225 S C 1.494 176.188 174.600 0.156 0.000 1.339 225 S CA -0.136 58.137 58.200 0.121 0.000 1.028 225 S CB 1.522 64.765 63.200 0.072 0.000 0.906 225 S HN 0.734 nan 8.310 nan 0.000 0.528 226 A N 2.441 125.410 122.820 0.248 0.000 1.958 226 A HA -0.042 4.278 4.320 0.000 0.000 0.221 226 A C 2.349 180.010 177.584 0.127 0.000 1.178 226 A CA 2.196 54.423 52.037 0.317 0.000 0.642 226 A CB -1.637 17.605 19.000 0.404 0.000 0.816 226 A HN 1.357 nan 8.150 nan 0.000 0.453 227 A N -0.759 122.094 122.820 0.055 0.000 1.872 227 A HA -0.106 4.214 4.320 0.000 0.000 0.214 227 A C 2.032 179.571 177.584 -0.076 0.000 1.187 227 A CA 1.625 53.634 52.037 -0.045 0.000 0.614 227 A CB -0.537 18.456 19.000 -0.011 0.000 0.826 227 A HN 0.654 nan 8.150 nan 0.000 0.442 228 E N -0.006 120.189 120.200 -0.008 0.000 2.118 228 E HA -0.155 4.195 4.350 0.000 0.000 0.195 228 E C 2.071 178.687 176.600 0.027 0.000 0.992 228 E CA 1.111 57.516 56.400 0.009 0.000 0.804 228 E CB -0.244 29.480 29.700 0.040 0.000 0.741 228 E HN 0.531 nan 8.360 nan 0.000 0.458 229 A N 1.360 124.212 122.820 0.054 0.000 1.902 229 A HA -0.208 4.112 4.320 0.000 0.000 0.217 229 A C 2.110 179.720 177.584 0.043 0.000 1.181 229 A CA 1.658 53.803 52.037 0.178 0.000 0.623 229 A CB -0.468 18.636 19.000 0.173 0.000 0.818 229 A HN 0.193 nan 8.150 nan 0.000 0.443 230 K N -0.322 119.789 120.400 -0.483 0.000 2.009 230 K HA -0.210 4.110 4.320 0.000 0.000 0.210 230 K C 2.114 178.515 176.600 -0.332 0.000 1.049 230 K CA 1.695 57.412 56.287 -0.950 0.000 0.929 230 K CB -0.156 31.629 32.500 -1.193 0.000 0.714 230 K HN 0.547 nan 8.250 nan 0.000 0.440 231 E N 0.584 120.661 120.200 -0.205 0.000 2.285 231 E HA -0.143 4.207 4.350 0.000 0.000 0.194 231 E C 1.733 178.300 176.600 -0.054 0.000 0.997 231 E CA 0.769 57.104 56.400 -0.108 0.000 0.845 231 E CB 0.006 29.655 29.700 -0.084 0.000 0.782 231 E HN 0.412 nan 8.360 nan 0.000 0.491 232 M N -0.722 118.870 119.600 -0.013 0.000 2.394 232 M HA 0.004 4.484 4.480 0.000 0.000 0.264 232 M C 1.488 177.737 176.300 -0.085 0.000 1.073 232 M CA 1.415 56.709 55.300 -0.010 0.000 1.111 232 M CB 0.312 32.964 32.600 0.087 0.000 1.401 232 M HN 0.397 nan 8.290 nan 0.000 0.448 233 G N -0.551 108.215 108.800 -0.057 0.000 2.284 233 G HA2 -0.191 3.769 3.960 0.000 0.000 0.201 233 G HA3 -0.191 3.769 3.960 0.000 0.000 0.201 233 G C 0.097 174.978 174.900 -0.031 0.000 0.998 233 G CA -0.717 44.333 45.100 -0.082 0.000 0.651 233 G HN 0.315 nan 8.290 nan 0.000 0.489 234 F N 1.211 121.204 119.950 0.072 0.000 2.626 234 F HA 0.370 4.897 4.527 0.000 0.000 0.354 234 F C 1.993 177.970 175.800 0.296 0.000 1.168 234 F CA 0.416 58.489 58.000 0.122 0.000 1.368 234 F CB 0.557 39.639 39.000 0.136 0.000 1.092 234 F HN -0.094 nan 8.300 nan 0.000 0.612 235 R N 1.629 122.342 120.500 0.354 0.000 2.373 235 R HA 0.389 4.729 4.340 0.000 0.000 0.221 235 R C -0.458 175.714 176.300 -0.213 0.000 0.893 235 R CA 0.273 56.497 56.100 0.206 0.000 1.049 235 R CB 0.476 30.809 30.300 0.054 0.000 1.119 235 R HN 0.520 nan 8.270 nan 0.000 0.535 236 I N 0.927 121.317 120.570 -0.300 0.000 2.610 236 I HA 0.347 4.517 4.170 0.000 0.000 0.289 236 I C -1.076 174.717 176.117 -0.540 0.000 1.163 236 I CA -0.648 60.316 61.300 -0.560 0.000 1.044 236 I CB 3.052 40.810 38.000 -0.402 0.000 1.251 236 I HN -0.157 nan 8.210 nan 0.000 0.424 237 I N 7.511 127.685 120.570 -0.659 0.000 2.441 237 I HA 0.623 4.793 4.170 0.000 0.000 0.295 237 I C -0.859 174.750 176.117 -0.846 0.000 0.994 237 I CA -0.655 60.249 61.300 -0.660 0.000 1.144 237 I CB 1.318 39.052 38.000 -0.443 0.000 1.314 237 I HN 0.530 nan 8.210 nan 0.000 0.445 238 I N 2.996 122.965 120.570 -1.001 0.000 2.785 238 I HA 0.507 4.677 4.170 0.000 0.000 0.302 238 I C -1.559 173.945 176.117 -1.022 0.000 1.069 238 I CA -0.588 60.132 61.300 -0.967 0.000 1.045 238 I CB 2.114 39.513 38.000 -1.002 0.000 1.236 238 I HN 0.437 nan 8.210 nan 0.000 0.429 239 F N 3.046 122.865 119.950 -0.218 0.000 2.531 239 F HA 0.431 4.958 4.527 0.000 0.000 0.333 239 F C -1.938 173.796 175.800 -0.111 0.000 1.292 239 F CA -1.540 56.367 58.000 -0.154 0.000 1.184 239 F CB 0.796 39.721 39.000 -0.125 0.000 1.426 239 F HN 0.303 nan 8.300 nan 0.000 0.559 240 P HA -0.213 nan 4.420 nan 0.000 0.218 240 P C 0.580 177.673 177.300 -0.345 0.000 1.150 240 P CA 1.706 64.684 63.100 -0.205 0.000 0.841 240 P CB -0.045 31.327 31.700 -0.546 0.000 0.784 241 F N -2.551 117.480 119.950 0.135 0.000 2.772 241 F HA 0.457 4.984 4.527 0.000 0.000 0.302 241 F C 1.763 177.605 175.800 0.070 0.000 1.136 241 F CA -0.829 57.217 58.000 0.076 0.000 1.322 241 F CB -1.071 37.947 39.000 0.030 0.000 0.967 241 F HN -0.144 nan 8.300 nan 0.000 0.513 242 A N 0.105 123.042 122.820 0.195 0.000 1.969 242 A HA 0.129 4.449 4.320 0.000 0.000 0.218 242 A C 2.256 179.906 177.584 0.111 0.000 1.169 242 A CA 1.959 54.058 52.037 0.102 0.000 0.635 242 A CB -0.401 18.623 19.000 0.039 0.000 0.810 242 A HN 0.349 nan 8.150 nan 0.000 0.445 243 A N -1.373 121.555 122.820 0.179 0.000 2.013 243 A HA 0.369 4.689 4.320 0.000 0.000 0.204 243 A C 1.917 179.661 177.584 0.267 0.000 1.262 243 A CA 0.627 52.794 52.037 0.216 0.000 0.800 243 A CB -0.437 18.706 19.000 0.238 0.000 0.909 243 A HN 0.441 nan 8.150 nan 0.000 0.472 244 L N 0.191 121.568 121.223 0.257 0.000 2.131 244 L HA -0.045 4.295 4.340 0.000 0.000 0.210 244 L C 2.294 179.173 176.870 0.016 0.000 1.092 244 L CA 1.587 56.434 54.840 0.011 0.000 0.759 244 L CB -0.311 41.712 42.059 -0.061 0.000 0.903 244 L HN 0.397 nan 8.230 nan 0.000 0.435 245 G N -0.051 108.800 108.800 0.085 0.000 2.484 245 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 245 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 245 G C -0.672 174.244 174.900 0.028 0.000 1.219 245 G CA 0.827 45.946 45.100 0.031 0.000 0.791 245 G HN 0.339 nan 8.290 nan 0.000 0.550 246 P HA -0.029 nan 4.420 nan 0.000 0.218 246 P C 2.089 179.417 177.300 0.048 0.000 1.148 246 P CA 1.861 64.990 63.100 0.048 0.000 0.822 246 P CB -0.091 31.645 31.700 0.060 0.000 0.784 247 A N -0.858 122.004 122.820 0.070 0.000 1.930 247 A HA -0.125 4.195 4.320 0.000 0.000 0.217 247 A C 2.281 179.885 177.584 0.033 0.000 1.175 247 A CA 1.556 53.639 52.037 0.077 0.000 0.627 247 A CB -1.542 17.549 19.000 0.152 0.000 0.815 247 A HN 0.030 nan 8.150 nan 0.000 0.443 248 V N -0.228 119.685 119.914 -0.001 0.000 2.323 248 V HA -0.184 3.936 4.120 0.000 0.000 0.244 248 V C 3.053 179.139 176.094 -0.014 0.000 1.041 248 V CA 1.746 64.032 62.300 -0.023 0.000 1.025 248 V CB -1.221 30.567 31.823 -0.059 0.000 0.656 248 V HN 0.600 nan 8.190 nan 0.000 0.451 249 A N 0.297 123.111 122.820 -0.009 0.000 1.865 249 A HA -0.201 4.119 4.320 0.000 0.000 0.217 249 A C 2.450 180.034 177.584 0.001 0.000 1.191 249 A CA 2.503 54.536 52.037 -0.006 0.000 0.623 249 A CB -1.031 17.968 19.000 -0.002 0.000 0.826 249 A HN 0.575 nan 8.150 nan 0.000 0.444 250 A N -0.750 122.076 122.820 0.009 0.000 1.883 250 A HA -0.165 4.155 4.320 0.000 0.000 0.217 250 A C 2.305 179.894 177.584 0.009 0.000 1.186 250 A CA 1.998 54.041 52.037 0.011 0.000 0.624 250 A CB -0.585 18.426 19.000 0.018 0.000 0.822 250 A HN 0.546 nan 8.150 nan 0.000 0.444 251 M N -1.562 118.045 119.600 0.012 0.000 2.213 251 M HA -0.128 4.352 4.480 0.000 0.000 0.263 251 M C 2.427 178.729 176.300 0.003 0.000 1.062 251 M CA 1.343 56.649 55.300 0.010 0.000 1.105 251 M CB -0.325 32.285 32.600 0.016 0.000 1.385 251 M HN 0.413 nan 8.290 nan 0.000 0.417 252 R N 0.473 120.972 120.500 -0.002 0.000 2.073 252 R HA -0.184 4.156 4.340 0.000 0.000 0.234 252 R C 1.921 178.218 176.300 -0.005 0.000 1.134 252 R CA 1.782 57.878 56.100 -0.006 0.000 0.952 252 R CB -0.146 30.148 30.300 -0.011 0.000 0.850 252 R HN 0.213 nan 8.270 nan 0.000 0.433 253 E N -0.007 120.191 120.200 -0.004 0.000 2.106 253 E HA -0.071 4.279 4.350 0.000 0.000 0.192 253 E C 1.618 178.217 176.600 -0.002 0.000 0.984 253 E CA 1.498 57.896 56.400 -0.003 0.000 0.806 253 E CB -0.109 29.589 29.700 -0.002 0.000 0.750 253 E HN 0.419 nan 8.360 nan 0.000 0.458 254 A N -0.093 122.726 122.820 -0.000 0.000 1.968 254 A HA -0.093 4.227 4.320 0.000 0.000 0.217 254 A C 1.999 179.583 177.584 -0.001 0.000 1.169 254 A CA 1.170 53.206 52.037 -0.000 0.000 0.638 254 A CB -0.282 18.719 19.000 0.001 0.000 0.812 254 A HN 0.184 nan 8.150 nan 0.000 0.446 255 M N -0.257 119.343 119.600 -0.000 0.000 2.229 255 M HA -0.079 4.401 4.480 0.000 0.000 0.264 255 M C 1.716 178.015 176.300 -0.001 0.000 1.063 255 M CA 1.239 56.539 55.300 -0.000 0.000 1.114 255 M CB -1.305 31.295 32.600 0.000 0.000 1.387 255 M HN 0.522 nan 8.290 nan 0.000 0.420 256 E N -0.032 120.166 120.200 -0.002 0.000 2.152 256 E HA -0.153 4.197 4.350 0.000 0.000 0.192 256 E C 2.074 178.672 176.600 -0.003 0.000 0.983 256 E CA 0.760 57.158 56.400 -0.003 0.000 0.818 256 E CB 0.024 29.721 29.700 -0.004 0.000 0.758 256 E HN 0.419 nan 8.360 nan 0.000 0.467 257 K N 0.826 121.224 120.400 -0.003 0.000 2.025 257 K HA -0.159 4.161 4.320 0.000 0.000 0.207 257 K C 2.206 178.805 176.600 -0.002 0.000 1.049 257 K CA 0.772 57.057 56.287 -0.003 0.000 0.933 257 K CB -0.066 32.432 32.500 -0.003 0.000 0.714 257 K HN 0.044 nan 8.250 nan 0.000 0.438 258 L N 1.865 123.087 121.223 -0.002 0.000 2.083 258 L HA -0.170 4.170 4.340 0.000 0.000 0.209 258 L C 2.142 179.011 176.870 -0.001 0.000 1.083 258 L CA 1.849 56.688 54.840 -0.002 0.000 0.752 258 L CB -0.545 41.514 42.059 -0.001 0.000 0.899 258 L HN 0.055 nan 8.230 nan 0.000 0.433 259 K N -0.171 120.228 120.400 -0.001 0.000 1.991 259 K HA -0.175 4.145 4.320 0.000 0.000 0.212 259 K C 2.235 178.834 176.600 -0.001 0.000 1.049 259 K CA 1.965 58.251 56.287 -0.001 0.000 0.932 259 K CB -0.191 32.308 32.500 -0.001 0.000 0.717 259 K HN 0.302 nan 8.250 nan 0.000 0.441 260 R N -0.001 120.498 120.500 -0.002 0.000 2.092 260 R HA -0.071 4.269 4.340 0.000 0.000 0.231 260 R C 1.798 178.097 176.300 -0.002 0.000 1.119 260 R CA 1.582 57.680 56.100 -0.002 0.000 0.970 260 R CB -0.253 30.045 30.300 -0.002 0.000 0.864 260 R HN 0.282 nan 8.270 nan 0.000 0.440 261 D N -1.548 118.851 120.400 -0.002 0.000 2.154 261 D HA 0.052 4.692 4.640 0.000 0.000 0.211 261 D C 1.285 177.585 176.300 -0.002 0.000 0.977 261 D CA 1.878 55.876 54.000 -0.002 0.000 0.869 261 D CB 0.035 40.834 40.800 -0.002 0.000 1.022 261 D HN 0.373 nan 8.370 nan 0.000 0.461 262 G N -0.328 108.471 108.800 -0.001 0.000 2.205 262 G HA2 -0.139 3.821 3.960 0.000 0.000 0.180 262 G HA3 -0.139 3.821 3.960 0.000 0.000 0.180 262 G C 0.062 174.962 174.900 -0.001 0.000 1.004 262 G CA 0.013 45.113 45.100 -0.001 0.000 0.670 262 G HN 0.339 nan 8.290 nan 0.000 0.496 263 I N -0.372 120.196 120.570 -0.002 0.000 2.785 263 I HA 0.558 4.728 4.170 0.000 0.000 0.293 263 I C -2.100 174.014 176.117 -0.004 0.000 1.446 263 I CA -1.886 59.412 61.300 -0.003 0.000 1.028 263 I CB 1.830 39.828 38.000 -0.003 0.000 1.349 263 I HN -0.101 nan 8.210 nan 0.000 0.438 264 P HA 0.064 nan 4.420 nan 0.000 0.217 264 P C 0.615 177.911 177.300 -0.007 0.000 1.150 264 P CA 1.495 64.592 63.100 -0.006 0.000 0.832 264 P CB 0.036 31.730 31.700 -0.009 0.000 0.787 265 G N -0.023 108.772 108.800 -0.008 0.000 2.395 265 G HA2 -0.269 3.691 3.960 0.000 0.000 0.292 265 G HA3 -0.269 3.691 3.960 0.000 0.000 0.292 265 G C -0.051 174.843 174.900 -0.011 0.000 0.953 265 G CA -0.117 44.978 45.100 -0.009 0.000 1.207 265 G HN 0.259 nan 8.290 nan 0.000 0.503 266 L N -0.435 120.780 121.223 -0.014 0.000 2.473 266 L HA 0.249 4.589 4.340 0.000 0.000 0.268 266 L C 1.087 177.947 176.870 -0.018 0.000 1.215 266 L CA -0.470 54.360 54.840 -0.017 0.000 0.823 266 L CB 0.434 42.478 42.059 -0.025 0.000 1.099 266 L HN 0.400 nan 8.230 nan 0.000 0.483 267 D N 0.925 121.314 120.400 -0.018 0.000 2.443 267 D HA -0.037 4.603 4.640 0.000 0.000 0.239 267 D C 0.884 177.173 176.300 -0.019 0.000 1.136 267 D CA -0.153 53.838 54.000 -0.016 0.000 0.879 267 D CB 0.893 41.684 40.800 -0.015 0.000 1.195 267 D HN 0.234 nan 8.370 nan 0.000 0.443 268 K N 2.520 122.910 120.400 -0.016 0.000 2.127 268 K HA -0.242 4.078 4.320 0.000 0.000 0.208 268 K C 1.595 178.183 176.600 -0.020 0.000 1.047 268 K CA 1.089 57.367 56.287 -0.016 0.000 0.927 268 K CB -0.291 32.202 32.500 -0.012 0.000 0.716 268 K HN 0.694 nan 8.250 nan 0.000 0.450 269 E N 0.235 120.424 120.200 -0.019 0.000 2.130 269 E HA -0.153 4.197 4.350 0.000 0.000 0.196 269 E C 0.362 176.942 176.600 -0.033 0.000 0.998 269 E CA 0.786 57.173 56.400 -0.022 0.000 0.806 269 E CB 0.044 29.733 29.700 -0.019 0.000 0.738 269 E HN 0.256 nan 8.360 nan 0.000 0.459 270 M N 2.765 122.341 119.600 -0.039 0.000 3.586 270 M HA 0.048 4.528 4.480 0.000 0.000 0.225 270 M C -0.045 176.208 176.300 -0.079 0.000 1.428 270 M CA -0.125 55.140 55.300 -0.058 0.000 1.613 270 M CB 0.210 32.777 32.600 -0.054 0.000 1.063 270 M HN 0.018 nan 8.290 nan 0.000 0.593 271 T N -2.290 112.216 114.554 -0.080 0.000 2.828 271 T HA 0.279 4.629 4.350 0.000 0.000 0.290 271 T C -1.953 172.639 174.700 -0.180 0.000 1.019 271 T CA -1.522 60.521 62.100 -0.095 0.000 1.031 271 T CB 0.870 69.703 68.868 -0.059 0.000 1.001 271 T HN 0.161 nan 8.240 nan 0.000 0.531 272 P HA -0.116 nan 4.420 nan 0.000 0.216 272 P C 1.629 178.551 177.300 -0.630 0.000 1.153 272 P CA 1.133 63.926 63.100 -0.512 0.000 0.858 272 P CB 0.003 31.527 31.700 -0.293 0.000 0.789 273 Q N -1.185 118.525 119.800 -0.149 0.000 2.030 273 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 273 Q C 2.243 178.229 176.000 -0.023 0.000 0.986 273 Q CA 1.617 57.448 55.803 0.047 0.000 0.843 273 Q CB -1.125 27.653 28.738 0.068 0.000 0.904 273 Q HN 0.187 nan 8.270 nan 0.000 0.420 274 M N -0.005 119.553 119.600 -0.071 0.000 2.080 274 M HA -0.177 4.303 4.480 0.000 0.000 0.260 274 M C 1.599 177.851 176.300 -0.080 0.000 1.068 274 M CA 1.616 56.883 55.300 -0.055 0.000 1.109 274 M CB -0.446 32.121 32.600 -0.056 0.000 1.342 274 M HN 0.288 nan 8.290 nan 0.000 0.405 275 L N 0.304 121.420 121.223 -0.178 0.000 1.989 275 L HA -0.188 4.152 4.340 0.000 0.000 0.211 275 L C 2.441 179.251 176.870 -0.100 0.000 1.071 275 L CA 2.018 56.739 54.840 -0.198 0.000 0.749 275 L CB -1.826 40.037 42.059 -0.326 0.000 0.890 275 L HN 0.327 nan 8.230 nan 0.000 0.431 276 F N -0.742 119.196 119.950 -0.020 0.000 2.161 276 F HA -0.272 4.255 4.527 0.000 0.000 0.300 276 F C 2.698 178.475 175.800 -0.039 0.000 1.089 276 F CA 0.578 58.561 58.000 -0.029 0.000 1.282 276 F CB -0.237 38.745 39.000 -0.031 0.000 1.010 276 F HN 0.035 nan 8.300 nan 0.000 0.485 277 R N 0.579 121.167 120.500 0.147 0.000 2.091 277 R HA -0.157 4.183 4.340 0.000 0.000 0.238 277 R C 2.042 178.363 176.300 0.034 0.000 1.136 277 R CA 1.383 57.520 56.100 0.062 0.000 0.959 277 R CB -0.768 29.551 30.300 0.032 0.000 0.856 277 R HN 0.093 nan 8.270 nan 0.000 0.437 278 V N -0.616 119.314 119.914 0.026 0.000 2.439 278 V HA -0.341 3.779 4.120 0.000 0.000 0.253 278 V C 1.606 177.711 176.094 0.018 0.000 1.074 278 V CA 1.594 63.903 62.300 0.015 0.000 1.076 278 V CB -0.579 31.247 31.823 0.004 0.000 0.664 278 V HN 0.469 nan 8.190 nan 0.000 0.461 279 C N 0.955 120.278 119.300 0.040 0.000 2.435 279 C HA 0.599 5.059 4.460 0.000 0.000 0.326 279 C C 1.701 176.694 174.990 0.005 0.000 1.328 279 C CA -0.063 58.971 59.018 0.026 0.000 1.741 279 C CB -1.312 26.462 27.740 0.056 0.000 1.998 279 C HN 0.872 nan 8.230 nan 0.000 0.585 280 G N 1.298 110.096 108.800 -0.003 0.000 2.160 280 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 280 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 280 G C 0.700 175.567 174.900 -0.054 0.000 1.022 280 G CA 0.449 45.532 45.100 -0.028 0.000 0.741 280 G HN 0.497 nan 8.290 nan 0.000 0.508 281 L N 0.389 121.589 121.223 -0.039 0.000 2.021 281 L HA -0.088 4.252 4.340 0.000 0.000 0.215 281 L C 2.228 179.006 176.870 -0.154 0.000 1.074 281 L CA 3.144 57.925 54.840 -0.099 0.000 0.760 281 L CB -0.281 41.760 42.059 -0.030 0.000 0.889 281 L HN 0.322 nan 8.230 nan 0.000 0.433 282 D N -0.971 119.370 120.400 -0.098 0.000 2.183 282 D HA -0.150 4.490 4.640 0.000 0.000 0.203 282 D C 2.099 178.340 176.300 -0.097 0.000 0.969 282 D CA 0.808 54.749 54.000 -0.099 0.000 0.842 282 D CB -0.024 40.743 40.800 -0.054 0.000 0.957 282 D HN 0.459 nan 8.370 nan 0.000 0.484 283 E N 0.841 120.994 120.200 -0.079 0.000 2.047 283 E HA -0.088 4.262 4.350 0.000 0.000 0.191 283 E C 2.135 178.682 176.600 -0.088 0.000 0.987 283 E CA 0.497 56.857 56.400 -0.066 0.000 0.799 283 E CB 0.036 29.708 29.700 -0.047 0.000 0.752 283 E HN 0.067 nan 8.360 nan 0.000 0.449 284 S N 0.767 116.392 115.700 -0.124 0.000 2.353 284 S HA -0.174 4.296 4.470 0.000 0.000 0.222 284 S C 2.085 176.558 174.600 -0.213 0.000 1.035 284 S CA 1.582 59.692 58.200 -0.150 0.000 1.025 284 S CB -0.301 62.791 63.200 -0.179 0.000 0.902 284 S HN 0.278 nan 8.310 nan 0.000 0.440 285 M N 0.830 120.191 119.600 -0.399 0.000 2.195 285 M HA -0.187 4.293 4.480 0.000 0.000 0.260 285 M C 2.213 178.460 176.300 -0.088 0.000 1.066 285 M CA 1.393 56.439 55.300 -0.423 0.000 1.089 285 M CB -0.274 32.051 32.600 -0.458 0.000 1.377 285 M HN 0.187 nan 8.290 nan 0.000 0.411 286 K N -0.103 120.254 120.400 -0.072 0.000 2.076 286 K HA -0.051 4.269 4.320 0.000 0.000 0.204 286 K C 1.706 178.307 176.600 0.001 0.000 1.051 286 K CA 0.710 56.984 56.287 -0.021 0.000 0.949 286 K CB 0.129 32.613 32.500 -0.027 0.000 0.726 286 K HN 0.086 nan 8.250 nan 0.000 0.443 287 V N 1.691 121.601 119.914 -0.007 0.000 2.324 287 V HA -0.310 3.810 4.120 0.000 0.000 0.250 287 V C 1.846 177.963 176.094 0.039 0.000 1.060 287 V CA 2.403 64.709 62.300 0.010 0.000 1.042 287 V CB -0.516 31.308 31.823 0.002 0.000 0.650 287 V HN 0.480 nan 8.190 nan 0.000 0.450 288 D N -0.285 120.163 120.400 0.080 0.000 2.103 288 D HA -0.081 4.560 4.640 0.000 0.000 0.199 288 D C 2.121 178.478 176.300 0.096 0.000 0.978 288 D CA 1.247 55.324 54.000 0.128 0.000 0.829 288 D CB -0.186 40.795 40.800 0.302 0.000 0.981 288 D HN 0.368 nan 8.370 nan 0.000 0.464 289 A N -0.104 122.775 122.820 0.098 0.000 1.972 289 A HA -0.181 4.140 4.320 0.000 0.000 0.219 289 A C 2.132 179.738 177.584 0.037 0.000 1.169 289 A CA 1.302 53.379 52.037 0.066 0.000 0.635 289 A CB -0.558 18.481 19.000 0.063 0.000 0.810 289 A HN 0.327 nan 8.150 nan 0.000 0.446 290 Q N -1.110 118.709 119.800 0.031 0.000 2.245 290 Q HA 0.076 4.416 4.340 0.000 0.000 0.201 290 Q C 2.070 178.079 176.000 0.016 0.000 0.955 290 Q CA 0.890 56.705 55.803 0.019 0.000 0.870 290 Q CB -0.186 28.560 28.738 0.013 0.000 0.945 290 Q HN 0.670 nan 8.270 nan 0.000 0.461 291 A N -0.371 122.461 122.820 0.019 0.000 2.208 291 A HA 0.263 4.583 4.320 0.000 0.000 0.209 291 A C 1.378 178.969 177.584 0.010 0.000 1.161 291 A CA 0.903 52.948 52.037 0.013 0.000 0.782 291 A CB -0.081 18.927 19.000 0.013 0.000 0.816 291 A HN 0.437 nan 8.150 nan 0.000 0.477 292 G N -2.137 106.671 108.800 0.014 0.000 2.148 292 G HA2 0.017 3.977 3.960 0.000 0.000 0.203 292 G HA3 0.017 3.977 3.960 0.000 0.000 0.203 292 G C 0.704 175.607 174.900 0.005 0.000 0.993 292 G CA 0.150 45.256 45.100 0.009 0.000 0.661 292 G HN 1.253 nan 8.290 nan 0.000 0.518 293 G N -1.097 107.710 108.800 0.011 0.000 2.653 293 G HA2 0.661 4.621 3.960 0.000 0.000 0.265 293 G HA3 0.661 4.621 3.960 0.000 0.000 0.265 293 G C 0.870 175.768 174.900 -0.002 0.000 1.237 293 G CA 0.835 45.935 45.100 -0.000 0.000 0.946 293 G HN 1.503 nan 8.290 nan 0.000 0.522 294 A N -1.879 120.917 122.820 -0.040 0.000 2.710 294 A HA 0.597 4.917 4.320 0.000 0.000 0.212 294 A C 1.813 179.320 177.584 -0.129 0.000 1.358 294 A CA 1.259 53.267 52.037 -0.048 0.000 1.048 294 A CB -0.212 18.762 19.000 -0.044 0.000 1.345 294 A HN 1.450 nan 8.150 nan 0.000 0.583 295 A N -0.484 122.172 122.820 -0.274 0.000 2.139 295 A HA 0.066 4.386 4.320 0.000 0.000 0.221 295 A C 1.227 178.346 177.584 -0.775 0.000 1.159 295 A CA 1.591 53.286 52.037 -0.570 0.000 0.662 295 A CB -0.793 17.729 19.000 -0.798 0.000 0.796 295 A HN 0.586 nan 8.150 nan 0.000 0.463 296 F N -0.983 118.958 119.950 -0.015 0.000 2.706 296 F HA 0.188 4.715 4.527 0.000 0.000 0.313 296 F C 0.259 176.054 175.800 -0.007 0.000 1.096 296 F CA -1.067 56.925 58.000 -0.013 0.000 1.219 296 F CB 0.329 39.319 39.000 -0.016 0.000 1.051 296 F HN -0.043 nan 8.300 nan 0.000 0.568 297 D N 1.674 122.123 120.400 0.083 0.000 3.659 297 D HA 0.036 4.676 4.640 0.000 0.000 0.218 297 D C 1.219 177.547 176.300 0.046 0.000 1.220 297 D CA 2.108 56.135 54.000 0.045 0.000 0.803 297 D CB 0.333 41.134 40.800 0.003 0.000 1.180 297 D HN 0.673 nan 8.370 nan 0.000 0.610 298 G N 1.702 110.534 108.800 0.052 0.000 2.428 298 G HA2 0.010 3.970 3.960 0.000 0.000 0.199 298 G HA3 0.010 3.970 3.960 0.000 0.000 0.199 298 G C 0.742 175.673 174.900 0.052 0.000 1.005 298 G CA 0.282 45.407 45.100 0.042 0.000 0.671 298 G HN 1.352 nan 8.290 nan 0.000 0.485 299 G N -1.740 107.106 108.800 0.077 0.000 2.615 299 G HA2 0.178 4.138 3.960 0.000 0.000 0.218 299 G HA3 0.178 4.138 3.960 0.000 0.000 0.218 299 G C 0.286 175.249 174.900 0.105 0.000 1.339 299 G CA 0.529 45.679 45.100 0.082 0.000 0.884 299 G HN 1.512 nan 8.290 nan 0.000 0.559 300 V N 1.174 121.141 119.914 0.088 0.000 3.486 300 V HA 0.282 4.402 4.120 0.000 0.000 0.335 300 V C 0.235 176.378 176.094 0.081 0.000 1.506 300 V CA 0.935 63.297 62.300 0.103 0.000 1.206 300 V CB 0.169 32.060 31.823 0.115 0.000 1.049 300 V HN 0.744 nan 8.190 nan 0.000 0.502 301 D N -0.684 119.752 120.400 0.060 0.000 2.589 301 D HA 0.714 5.354 4.640 0.000 0.000 0.268 301 D C -0.084 176.239 176.300 0.039 0.000 1.182 301 D CA -0.476 53.553 54.000 0.047 0.000 1.087 301 D CB 0.868 41.689 40.800 0.036 0.000 1.186 301 D HN -0.039 nan 8.370 nan 0.000 0.620 302 L N 0.000 121.240 121.223 0.029 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.854 54.840 0.023 0.000 0.813 302 L CB 0.000 42.071 42.059 0.020 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502