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 1gub_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAEYAVVLKT LSNPFWVDMK KGIEDEAKTL GVSVDIFASP SEGDFQSQLQ DATA SEQUENCE LFEDLSNKNY KGIAFAPLSS VNLVMPVARA WKKGIYLVNL DEKIDMDNLK DATA SEQUENCE KAGGNVEAFV TTDNVAVGAK GASFIIDKLG AEGGEVAIIE GKAGNASGEA DATA SEQUENCE RRNGATEAFK KASQIKLVAS QPADWDRIKA LDVATNVLQR NPNIKAIYCA DATA SEQUENCE NDTMAMGVAQ AVANAGKTGK VLVVGTDGIP EARKMVEAGQ MTATVAQNPA DATA SEQUENCE DIGATGLKLM VDAEKSGKVI PLDKAPEFKL VDSILVTQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 2 A N 0.288 123.103 122.820 -0.009 0.000 2.351 2 A HA 0.515 4.835 4.320 0.000 0.000 0.257 2 A C 0.706 178.361 177.584 0.118 0.000 1.087 2 A CA 0.676 52.775 52.037 0.103 0.000 0.798 2 A CB -0.151 18.977 19.000 0.213 0.000 1.033 2 A HN 0.923 nan 8.150 nan 0.000 0.488 3 E N -0.224 120.038 120.200 0.103 0.000 2.474 3 E HA 0.127 4.477 4.350 0.000 0.000 0.194 3 E C -0.879 175.631 176.600 -0.151 0.000 1.041 3 E CA 0.441 56.795 56.400 -0.078 0.000 0.874 3 E CB 0.000 29.517 29.700 -0.305 0.000 0.914 3 E HN 0.668 nan 8.360 nan 0.000 0.498 4 Y N -0.197 120.279 120.300 0.294 0.000 2.553 4 Y HA 0.645 5.195 4.550 0.000 0.000 0.347 4 Y C -0.405 175.446 175.900 -0.082 0.000 1.019 4 Y CA -1.250 56.937 58.100 0.145 0.000 1.032 4 Y CB 2.386 40.895 38.460 0.082 0.000 1.284 4 Y HN 0.044 nan 8.280 nan 0.000 0.466 5 A N 1.172 123.904 122.820 -0.147 0.000 2.498 5 A HA 0.901 5.221 4.320 0.000 0.000 0.298 5 A C -1.962 175.577 177.584 -0.076 0.000 1.075 5 A CA -0.746 51.085 52.037 -0.344 0.000 0.714 5 A CB 1.580 19.996 19.000 -0.974 0.000 1.299 5 A HN 0.451 nan 8.150 nan 0.000 0.407 6 V N 1.753 121.676 119.914 0.015 0.000 2.567 6 V HA 0.340 4.460 4.120 0.000 0.000 0.298 6 V C -0.521 175.657 176.094 0.140 0.000 1.047 6 V CA -0.594 61.760 62.300 0.090 0.000 0.880 6 V CB 1.466 33.329 31.823 0.067 0.000 1.009 6 V HN 0.708 nan 8.190 nan 0.000 0.429 7 V N 6.687 126.729 119.914 0.212 0.000 2.461 7 V HA 0.448 4.568 4.120 0.000 0.000 0.275 7 V C 0.159 176.361 176.094 0.182 0.000 1.047 7 V CA -0.018 62.417 62.300 0.226 0.000 0.955 7 V CB 1.024 33.031 31.823 0.307 0.000 0.988 7 V HN 0.639 nan 8.190 nan 0.000 0.471 8 L N 3.933 125.200 121.223 0.074 0.000 2.260 8 L HA 0.570 4.910 4.340 0.000 0.000 0.265 8 L C 1.327 177.989 176.870 -0.347 0.000 1.015 8 L CA -0.986 53.791 54.840 -0.105 0.000 0.826 8 L CB 1.190 43.235 42.059 -0.024 0.000 1.373 8 L HN 0.422 nan 8.230 nan 0.000 0.450 9 K N -0.540 119.331 120.400 -0.882 0.000 2.025 9 K HA -0.015 4.305 4.320 0.000 0.000 0.207 9 K C 0.539 176.815 176.600 -0.540 0.000 1.049 9 K CA 1.529 57.313 56.287 -0.839 0.000 0.933 9 K CB 0.114 31.822 32.500 -1.319 0.000 0.714 9 K HN 0.721 nan 8.250 nan 0.000 0.438 10 T N -2.068 112.147 114.554 -0.565 0.000 2.676 10 T HA 0.321 4.672 4.350 0.000 0.000 0.308 10 T C -1.512 173.138 174.700 -0.082 0.000 1.740 10 T CA -0.759 61.206 62.100 -0.225 0.000 0.982 10 T CB 0.547 69.317 68.868 -0.163 0.000 1.724 10 T HN 0.016 nan 8.240 nan 0.000 0.497 11 L N 2.399 123.632 121.223 0.016 0.000 3.366 11 L HA 0.320 4.660 4.340 0.000 0.000 0.304 11 L C 1.574 178.496 176.870 0.086 0.000 1.292 11 L CA 0.023 54.919 54.840 0.094 0.000 1.012 11 L CB 0.772 42.873 42.059 0.070 0.000 1.414 11 L HN 0.725 nan 8.230 nan 0.000 0.603 12 S N -2.699 113.046 115.700 0.076 0.000 2.502 12 S HA 0.102 4.572 4.470 0.000 0.000 0.215 12 S C 0.813 175.468 174.600 0.093 0.000 1.009 12 S CA -0.280 57.959 58.200 0.065 0.000 0.908 12 S CB 0.064 63.286 63.200 0.036 0.000 0.801 12 S HN 0.355 nan 8.310 nan 0.000 0.505 13 N N 2.842 121.635 118.700 0.155 0.000 2.422 13 N HA 0.278 5.018 4.740 0.000 0.000 0.264 13 N C -2.191 173.447 175.510 0.214 0.000 1.063 13 N CA -1.591 51.583 53.050 0.207 0.000 0.959 13 N CB 1.617 40.294 38.487 0.317 0.000 1.087 13 N HN 0.001 nan 8.380 nan 0.000 0.483 14 P HA -0.114 nan 4.420 nan 0.000 0.218 14 P C 1.132 178.487 177.300 0.092 0.000 1.146 14 P CA 0.833 63.989 63.100 0.093 0.000 0.813 14 P CB 0.018 31.747 31.700 0.050 0.000 0.778 15 F N -1.207 118.704 119.950 -0.065 0.000 2.134 15 F HA -0.142 4.385 4.527 0.000 0.000 0.299 15 F C 1.555 177.171 175.800 -0.307 0.000 1.097 15 F CA 1.458 59.308 58.000 -0.250 0.000 1.264 15 F CB -0.523 38.233 39.000 -0.407 0.000 1.001 15 F HN -0.136 nan 8.300 nan 0.000 0.479 16 W N -0.824 120.628 121.300 0.253 0.000 2.770 16 W HA 0.077 4.737 4.660 0.000 0.000 0.256 16 W C 2.092 178.631 176.519 0.034 0.000 1.291 16 W CA 0.613 58.043 57.345 0.142 0.000 1.396 16 W CB -0.713 28.847 29.460 0.167 0.000 1.114 16 W HN -0.249 nan 8.180 nan 0.000 0.637 17 V N 0.464 120.491 119.914 0.188 0.000 2.427 17 V HA -0.254 3.866 4.120 0.000 0.000 0.248 17 V C 1.741 177.835 176.094 -0.000 0.000 1.051 17 V CA 1.977 64.326 62.300 0.081 0.000 1.048 17 V CB -0.605 31.255 31.823 0.061 0.000 0.666 17 V HN 0.059 nan 8.190 nan 0.000 0.456 18 D N -0.685 119.669 120.400 -0.076 0.000 2.183 18 D HA -0.114 4.526 4.640 0.000 0.000 0.203 18 D C 2.025 178.224 176.300 -0.168 0.000 0.969 18 D CA 1.042 54.957 54.000 -0.143 0.000 0.842 18 D CB -0.143 40.519 40.800 -0.231 0.000 0.957 18 D HN 0.360 nan 8.370 nan 0.000 0.484 19 M N 0.660 120.145 119.600 -0.192 0.000 2.117 19 M HA -0.190 4.290 4.480 0.000 0.000 0.262 19 M C 2.070 178.351 176.300 -0.032 0.000 1.065 19 M CA 1.440 56.659 55.300 -0.135 0.000 1.114 19 M CB 0.152 32.693 32.600 -0.098 0.000 1.361 19 M HN -0.192 nan 8.290 nan 0.000 0.408 20 K N 0.310 120.723 120.400 0.022 0.000 2.032 20 K HA -0.253 4.067 4.320 0.000 0.000 0.209 20 K C 2.082 178.674 176.600 -0.013 0.000 1.048 20 K CA 1.850 58.150 56.287 0.022 0.000 0.927 20 K CB -0.194 32.329 32.500 0.038 0.000 0.712 20 K HN 0.283 nan 8.250 nan 0.000 0.441 21 K N -0.473 119.909 120.400 -0.029 0.000 2.155 21 K HA -0.073 4.248 4.320 0.000 0.000 0.203 21 K C 1.968 178.539 176.600 -0.048 0.000 1.052 21 K CA 1.341 57.606 56.287 -0.037 0.000 0.948 21 K CB -0.166 32.309 32.500 -0.041 0.000 0.728 21 K HN 0.332 nan 8.250 nan 0.000 0.448 22 G N 1.035 109.797 108.800 -0.063 0.000 2.422 22 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 22 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 22 G C 1.420 176.284 174.900 -0.059 0.000 1.140 22 G CA 0.565 45.622 45.100 -0.071 0.000 0.775 22 G HN 0.226 nan 8.290 nan 0.000 0.545 23 I N 0.328 120.869 120.570 -0.048 0.000 2.333 23 I HA -0.040 4.130 4.170 0.000 0.000 0.246 23 I C 2.658 178.752 176.117 -0.040 0.000 1.106 23 I CA 0.842 62.115 61.300 -0.045 0.000 1.411 23 I CB -0.170 37.812 38.000 -0.030 0.000 1.082 23 I HN 0.175 nan 8.210 nan 0.000 0.420 24 E N 0.878 121.059 120.200 -0.031 0.000 2.077 24 E HA -0.235 4.115 4.350 0.000 0.000 0.193 24 E C 1.576 178.161 176.600 -0.025 0.000 0.989 24 E CA 1.428 57.813 56.400 -0.024 0.000 0.800 24 E CB -0.092 29.595 29.700 -0.021 0.000 0.746 24 E HN 0.463 nan 8.360 nan 0.000 0.452 25 D N 0.446 120.827 120.400 -0.031 0.000 2.149 25 D HA -0.133 4.507 4.640 0.000 0.000 0.201 25 D C 1.775 178.055 176.300 -0.033 0.000 0.972 25 D CA 0.902 54.883 54.000 -0.031 0.000 0.835 25 D CB -0.115 40.663 40.800 -0.037 0.000 0.966 25 D HN 0.035 nan 8.370 nan 0.000 0.476 26 E N 0.155 120.330 120.200 -0.042 0.000 2.482 26 E HA 0.091 4.441 4.350 0.000 0.000 0.196 26 E C 1.510 178.083 176.600 -0.044 0.000 1.047 26 E CA 0.364 56.736 56.400 -0.047 0.000 0.869 26 E CB -0.028 29.636 29.700 -0.060 0.000 0.836 26 E HN 0.160 nan 8.360 nan 0.000 0.520 27 A N 0.263 123.061 122.820 -0.036 0.000 1.984 27 A HA 0.032 4.352 4.320 0.000 0.000 0.214 27 A C 1.831 179.410 177.584 -0.008 0.000 1.173 27 A CA 0.626 52.648 52.037 -0.025 0.000 0.673 27 A CB -0.023 18.970 19.000 -0.012 0.000 0.830 27 A HN 0.099 nan 8.150 nan 0.000 0.453 28 K N -0.739 119.655 120.400 -0.010 0.000 2.366 28 K HA -0.010 4.310 4.320 0.000 0.000 0.198 28 K C 1.617 178.214 176.600 -0.006 0.000 1.044 28 K CA 1.240 57.525 56.287 -0.003 0.000 0.973 28 K CB -0.058 32.438 32.500 -0.007 0.000 0.767 28 K HN 0.368 nan 8.250 nan 0.000 0.475 29 T N 1.243 115.789 114.554 -0.013 0.000 2.894 29 T HA 0.087 4.437 4.350 0.000 0.000 0.258 29 T C 1.657 176.350 174.700 -0.011 0.000 1.043 29 T CA 0.586 62.677 62.100 -0.014 0.000 1.141 29 T CB 0.129 68.983 68.868 -0.023 0.000 0.873 29 T HN 0.070 nan 8.240 nan 0.000 0.449 30 L N 0.161 121.376 121.223 -0.012 0.000 2.240 30 L HA 0.230 4.570 4.340 0.000 0.000 0.211 30 L C 1.666 178.544 176.870 0.013 0.000 1.106 30 L CA 0.680 55.516 54.840 -0.007 0.000 0.793 30 L CB -0.371 41.675 42.059 -0.022 0.000 0.927 30 L HN 0.486 nan 8.230 nan 0.000 0.446 31 G N 1.042 109.854 108.800 0.021 0.000 2.270 31 G HA2 -0.153 3.807 3.960 0.000 0.000 0.224 31 G HA3 -0.153 3.807 3.960 0.000 0.000 0.224 31 G C -0.154 174.783 174.900 0.061 0.000 1.079 31 G CA -0.002 45.117 45.100 0.033 0.000 0.807 31 G HN 0.250 nan 8.290 nan 0.000 0.492 32 V N -2.180 117.782 119.914 0.081 0.000 2.735 32 V HA 0.968 5.088 4.120 0.000 0.000 0.310 32 V C 0.276 176.465 176.094 0.157 0.000 1.061 32 V CA -0.283 62.117 62.300 0.167 0.000 0.913 32 V CB 1.865 33.852 31.823 0.273 0.000 1.005 32 V HN 1.416 nan 8.190 nan 0.000 0.428 33 S N 2.534 118.348 115.700 0.189 0.000 2.578 33 S HA 0.900 5.370 4.470 0.000 0.000 0.283 33 S C -0.475 174.252 174.600 0.212 0.000 1.195 33 S CA -0.642 57.649 58.200 0.152 0.000 1.050 33 S CB 1.503 64.771 63.200 0.112 0.000 1.012 33 S HN 1.307 nan 8.310 nan 0.000 0.511 34 V N 1.686 121.685 119.914 0.143 0.000 2.760 34 V HA 0.483 4.603 4.120 0.000 0.000 0.309 34 V C -1.413 174.721 176.094 0.067 0.000 1.077 34 V CA -0.829 61.547 62.300 0.127 0.000 0.910 34 V CB 2.203 34.062 31.823 0.060 0.000 1.008 34 V HN 0.916 nan 8.190 nan 0.000 0.424 35 D N 3.422 123.850 120.400 0.046 0.000 2.425 35 D HA 0.615 5.255 4.640 0.000 0.000 0.240 35 D C -0.764 175.327 176.300 -0.348 0.000 1.080 35 D CA -0.103 53.831 54.000 -0.111 0.000 0.836 35 D CB 2.058 42.911 40.800 0.089 0.000 1.125 35 D HN 0.309 nan 8.370 nan 0.000 0.525 36 I N 3.414 123.732 120.570 -0.419 0.000 2.312 36 I HA 0.312 4.482 4.170 0.000 0.000 0.290 36 I C -0.374 175.472 176.117 -0.452 0.000 1.008 36 I CA -0.304 60.808 61.300 -0.312 0.000 1.226 36 I CB 0.340 38.269 38.000 -0.118 0.000 1.371 36 I HN 0.138 nan 8.210 nan 0.000 0.468 37 F N 4.501 124.461 119.950 0.017 0.000 2.541 37 F HA 0.921 5.448 4.527 0.000 0.000 0.331 37 F C 0.351 176.157 175.800 0.009 0.000 1.057 37 F CA -0.805 57.203 58.000 0.014 0.000 0.975 37 F CB 1.742 40.746 39.000 0.005 0.000 1.246 37 F HN 0.460 nan 8.300 nan 0.000 0.484 38 A N 0.432 123.339 122.820 0.145 0.000 2.599 38 A HA 0.639 4.959 4.320 0.000 0.000 0.294 38 A C -1.424 176.176 177.584 0.028 0.000 1.055 38 A CA -0.733 51.332 52.037 0.048 0.000 0.683 38 A CB 1.006 20.005 19.000 -0.003 0.000 1.278 38 A HN 0.535 nan 8.150 nan 0.000 0.412 39 S N 1.560 117.250 115.700 -0.017 0.000 2.578 39 S HA 0.576 5.046 4.470 0.000 0.000 0.283 39 S C -1.690 172.878 174.600 -0.055 0.000 1.195 39 S CA -1.095 57.089 58.200 -0.028 0.000 1.050 39 S CB 1.314 64.485 63.200 -0.047 0.000 1.012 39 S HN 0.554 nan 8.310 nan 0.000 0.511 40 P HA -0.058 nan 4.420 nan 0.000 0.210 40 P C 0.027 177.288 177.300 -0.066 0.000 1.185 40 P CA 0.999 64.075 63.100 -0.040 0.000 0.924 40 P CB 0.054 31.736 31.700 -0.030 0.000 0.786 41 S N -0.165 115.482 115.700 -0.087 0.000 2.610 41 S HA 0.094 4.564 4.470 0.000 0.000 0.273 41 S C 1.206 175.709 174.600 -0.161 0.000 1.274 41 S CA -0.545 57.590 58.200 -0.108 0.000 1.023 41 S CB 0.648 63.782 63.200 -0.108 0.000 0.962 41 S HN 0.106 nan 8.310 nan 0.000 0.523 42 E N 1.654 121.760 120.200 -0.157 0.000 2.268 42 E HA -0.078 4.272 4.350 0.000 0.000 0.195 42 E C 1.410 177.815 176.600 -0.325 0.000 0.995 42 E CA 0.559 56.843 56.400 -0.193 0.000 0.836 42 E CB -0.138 29.492 29.700 -0.117 0.000 0.763 42 E HN 0.797 nan 8.360 nan 0.000 0.491 43 G N 0.834 109.418 108.800 -0.360 0.000 3.609 43 G HA2 -0.004 3.956 3.960 0.000 0.000 0.280 43 G HA3 -0.004 3.956 3.960 0.000 0.000 0.280 43 G C -0.134 174.330 174.900 -0.728 0.000 1.155 43 G CA -0.306 44.413 45.100 -0.635 0.000 0.876 43 G HN -0.080 nan 8.290 nan 0.000 0.535 44 D N 0.643 120.709 120.400 -0.555 0.000 2.638 44 D HA 0.242 4.882 4.640 0.000 0.000 0.245 44 D C 0.839 176.981 176.300 -0.263 0.000 1.176 44 D CA -0.546 53.270 54.000 -0.307 0.000 0.996 44 D CB 0.167 40.868 40.800 -0.165 0.000 1.012 44 D HN 0.247 nan 8.370 nan 0.000 0.515 45 F N 0.295 120.229 119.950 -0.026 0.000 2.186 45 F HA -0.163 4.364 4.527 0.000 0.000 0.299 45 F C 2.493 178.276 175.800 -0.027 0.000 1.090 45 F CA 0.570 58.553 58.000 -0.029 0.000 1.307 45 F CB 0.115 39.098 39.000 -0.028 0.000 1.019 45 F HN 0.159 nan 8.300 nan 0.000 0.489 46 Q N 0.495 120.369 119.800 0.124 0.000 2.187 46 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 46 Q C 1.932 177.953 176.000 0.035 0.000 0.957 46 Q CA 1.732 57.576 55.803 0.068 0.000 0.857 46 Q CB -0.281 28.489 28.738 0.053 0.000 0.929 46 Q HN 0.195 nan 8.270 nan 0.000 0.453 47 S N -0.061 115.645 115.700 0.010 0.000 2.436 47 S HA -0.055 4.415 4.470 0.000 0.000 0.228 47 S C 1.623 176.228 174.600 0.009 0.000 1.014 47 S CA 0.662 58.862 58.200 -0.001 0.000 0.950 47 S CB -0.083 63.105 63.200 -0.021 0.000 0.784 47 S HN 0.451 nan 8.310 nan 0.000 0.504 48 Q N 0.495 120.303 119.800 0.013 0.000 2.187 48 Q HA 0.044 4.384 4.340 0.000 0.000 0.199 48 Q C 2.053 178.092 176.000 0.064 0.000 0.957 48 Q CA 0.663 56.488 55.803 0.038 0.000 0.857 48 Q CB -0.068 28.687 28.738 0.029 0.000 0.929 48 Q HN 0.490 nan 8.270 nan 0.000 0.453 49 L N 0.202 121.452 121.223 0.045 0.000 2.240 49 L HA -0.070 4.270 4.340 0.000 0.000 0.211 49 L C 2.056 178.959 176.870 0.054 0.000 1.106 49 L CA 1.469 56.327 54.840 0.030 0.000 0.793 49 L CB -0.213 41.849 42.059 0.007 0.000 0.927 49 L HN 0.095 nan 8.230 nan 0.000 0.446 50 Q N -0.368 119.457 119.800 0.042 0.000 2.172 50 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 50 Q C 2.179 178.200 176.000 0.036 0.000 0.964 50 Q CA 1.617 57.440 55.803 0.034 0.000 0.855 50 Q CB -0.292 28.456 28.738 0.016 0.000 0.918 50 Q HN 0.560 nan 8.270 nan 0.000 0.444 51 L N -0.274 120.975 121.223 0.043 0.000 2.027 51 L HA -0.115 4.225 4.340 0.000 0.000 0.206 51 L C 2.108 178.990 176.870 0.019 0.000 1.074 51 L CA 1.643 56.491 54.840 0.013 0.000 0.745 51 L CB -0.863 41.209 42.059 0.022 0.000 0.898 51 L HN 0.144 nan 8.230 nan 0.000 0.433 52 F N 0.259 120.175 119.950 -0.057 0.000 2.134 52 F HA -0.217 4.310 4.527 0.000 0.000 0.299 52 F C 2.487 178.255 175.800 -0.054 0.000 1.097 52 F CA 1.701 59.664 58.000 -0.062 0.000 1.264 52 F CB 0.013 38.963 39.000 -0.083 0.000 1.001 52 F HN 0.260 nan 8.300 nan 0.000 0.479 53 E N 0.602 120.929 120.200 0.211 0.000 2.077 53 E HA -0.212 4.138 4.350 0.000 0.000 0.193 53 E C 1.763 178.377 176.600 0.023 0.000 0.989 53 E CA 1.933 58.407 56.400 0.123 0.000 0.800 53 E CB -0.409 29.339 29.700 0.080 0.000 0.746 53 E HN 0.372 nan 8.360 nan 0.000 0.452 54 D N -0.224 120.164 120.400 -0.020 0.000 2.144 54 D HA -0.098 4.542 4.640 0.000 0.000 0.200 54 D C 1.977 178.233 176.300 -0.074 0.000 0.978 54 D CA 0.717 54.687 54.000 -0.051 0.000 0.833 54 D CB -0.084 40.672 40.800 -0.073 0.000 0.961 54 D HN 0.279 nan 8.370 nan 0.000 0.470 55 L N 0.593 121.739 121.223 -0.129 0.000 2.201 55 L HA -0.097 4.243 4.340 0.000 0.000 0.212 55 L C 2.355 179.198 176.870 -0.044 0.000 1.105 55 L CA 0.629 55.406 54.840 -0.105 0.000 0.775 55 L CB -0.250 41.636 42.059 -0.288 0.000 0.913 55 L HN -0.089 nan 8.230 nan 0.000 0.440 56 S N 0.034 115.684 115.700 -0.084 0.000 2.423 56 S HA -0.059 4.411 4.470 0.000 0.000 0.231 56 S C 1.439 176.039 174.600 -0.000 0.000 1.014 56 S CA 0.812 58.994 58.200 -0.030 0.000 0.965 56 S CB -0.164 63.056 63.200 0.032 0.000 0.785 56 S HN 0.480 nan 8.310 nan 0.000 0.495 57 N N 0.875 119.569 118.700 -0.010 0.000 2.336 57 N HA 0.115 4.855 4.740 0.000 0.000 0.189 57 N C 0.450 175.938 175.510 -0.036 0.000 1.113 57 N CA 0.359 53.399 53.050 -0.017 0.000 0.858 57 N CB 0.301 38.779 38.487 -0.016 0.000 0.970 57 N HN 0.366 nan 8.380 nan 0.000 0.471 58 K N 0.842 121.219 120.400 -0.038 0.000 2.760 58 K HA 0.282 4.602 4.320 0.000 0.000 0.285 58 K C 0.086 176.612 176.600 -0.124 0.000 1.016 58 K CA -0.407 55.819 56.287 -0.102 0.000 1.087 58 K CB 0.382 32.781 32.500 -0.169 0.000 1.427 58 K HN -0.117 nan 8.250 nan 0.000 0.524 59 N N 1.029 119.586 118.700 -0.238 0.000 2.844 59 N HA 0.194 4.934 4.740 0.000 0.000 0.268 59 N C -1.351 174.055 175.510 -0.173 0.000 1.574 59 N CA -0.105 52.852 53.050 -0.154 0.000 0.838 59 N CB 0.386 38.792 38.487 -0.135 0.000 1.177 59 N HN 0.353 nan 8.380 nan 0.000 0.495 60 Y N 0.927 121.199 120.300 -0.047 0.000 2.320 60 Y HA 0.200 4.750 4.550 0.000 0.000 0.334 60 Y C 1.803 177.671 175.900 -0.054 0.000 1.055 60 Y CA -0.526 57.544 58.100 -0.050 0.000 1.143 60 Y CB 1.890 40.344 38.460 -0.010 0.000 1.193 60 Y HN 0.075 nan 8.280 nan 0.000 0.477 61 K N 2.220 122.635 120.400 0.026 0.000 2.044 61 K HA -0.086 4.234 4.320 0.000 0.000 0.210 61 K C 0.780 177.507 176.600 0.211 0.000 1.049 61 K CA 1.307 57.611 56.287 0.027 0.000 0.927 61 K CB -0.078 32.316 32.500 -0.176 0.000 0.713 61 K HN 0.842 nan 8.250 nan 0.000 0.443 62 G N -0.114 108.841 108.800 0.259 0.000 2.619 62 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 62 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 62 G C -1.376 173.729 174.900 0.341 0.000 1.334 62 G CA -0.688 44.676 45.100 0.440 0.000 0.934 62 G HN 0.046 nan 8.290 nan 0.000 0.476 63 I N 1.112 121.853 120.570 0.285 0.000 2.563 63 I HA 0.437 4.607 4.170 0.000 0.000 0.285 63 I C 0.301 176.631 176.117 0.355 0.000 1.123 63 I CA -0.767 60.651 61.300 0.196 0.000 1.059 63 I CB 1.864 39.873 38.000 0.016 0.000 1.229 63 I HN 0.660 nan 8.210 nan 0.000 0.442 64 A N 6.694 129.676 122.820 0.271 0.000 2.302 64 A HA 0.926 5.246 4.320 0.000 0.000 0.285 64 A C -0.806 176.998 177.584 0.367 0.000 1.105 64 A CA -0.102 52.083 52.037 0.247 0.000 0.816 64 A CB 0.596 19.661 19.000 0.109 0.000 1.067 64 A HN 0.678 nan 8.150 nan 0.000 0.489 65 F N -1.760 118.321 119.950 0.218 0.000 2.654 65 F HA 0.658 5.185 4.527 0.000 0.000 0.314 65 F C -0.488 175.432 175.800 0.199 0.000 1.116 65 F CA -0.759 57.383 58.000 0.236 0.000 1.017 65 F CB 1.117 40.312 39.000 0.325 0.000 1.285 65 F HN 0.729 nan 8.300 nan 0.000 0.448 66 A N 3.718 126.732 122.820 0.323 0.000 2.293 66 A HA 0.826 5.146 4.320 0.000 0.000 0.312 66 A C -3.035 174.679 177.584 0.216 0.000 1.309 66 A CA -1.885 50.298 52.037 0.244 0.000 0.839 66 A CB 0.371 19.553 19.000 0.303 0.000 1.155 66 A HN 0.446 nan 8.150 nan 0.000 0.501 67 P HA 0.229 nan 4.420 nan 0.000 0.281 67 P C 0.914 178.293 177.300 0.132 0.000 1.252 67 P CA -0.312 62.905 63.100 0.195 0.000 0.778 67 P CB 0.868 32.688 31.700 0.199 0.000 0.895 68 L N 0.592 121.892 121.223 0.129 0.000 2.046 68 L HA -0.103 4.237 4.340 0.000 0.000 0.208 68 L C 1.346 178.410 176.870 0.323 0.000 1.077 68 L CA 1.704 56.668 54.840 0.207 0.000 0.747 68 L CB -0.329 41.861 42.059 0.218 0.000 0.896 68 L HN 0.420 nan 8.230 nan 0.000 0.432 69 S N -1.890 113.937 115.700 0.212 0.000 2.634 69 S HA 0.260 4.730 4.470 0.000 0.000 0.296 69 S C 0.914 175.502 174.600 -0.021 0.000 1.104 69 S CA -0.185 58.004 58.200 -0.018 0.000 0.920 69 S CB 1.828 64.844 63.200 -0.308 0.000 1.111 69 S HN 0.217 nan 8.310 nan 0.000 0.493 70 S N 1.200 116.871 115.700 -0.049 0.000 2.481 70 S HA -0.053 4.417 4.470 0.000 0.000 0.231 70 S C 1.268 175.831 174.600 -0.061 0.000 0.996 70 S CA 1.079 59.257 58.200 -0.037 0.000 0.942 70 S CB -0.541 62.633 63.200 -0.045 0.000 0.768 70 S HN 1.159 nan 8.310 nan 0.000 0.520 71 V N -0.129 119.729 119.914 -0.094 0.000 3.380 71 V HA 0.328 4.448 4.120 0.000 0.000 0.307 71 V C 1.498 177.528 176.094 -0.108 0.000 1.434 71 V CA 0.126 62.367 62.300 -0.100 0.000 1.075 71 V CB -0.626 31.136 31.823 -0.101 0.000 0.954 71 V HN 0.535 nan 8.190 nan 0.000 0.444 72 N N 1.444 120.082 118.700 -0.103 0.000 2.494 72 N HA 0.028 4.768 4.740 0.000 0.000 0.182 72 N C 1.038 176.484 175.510 -0.108 0.000 1.076 72 N CA 0.943 53.944 53.050 -0.082 0.000 0.908 72 N CB 0.142 38.623 38.487 -0.010 0.000 0.967 72 N HN 0.599 nan 8.380 nan 0.000 0.449 73 L N 0.543 121.664 121.223 -0.170 0.000 3.267 73 L HA 0.288 4.628 4.340 0.000 0.000 0.289 73 L C 1.218 177.871 176.870 -0.362 0.000 1.260 73 L CA -0.206 54.427 54.840 -0.345 0.000 1.034 73 L CB 0.993 42.750 42.059 -0.503 0.000 1.413 73 L HN -0.164 nan 8.230 nan 0.000 0.594 74 V N -0.109 119.676 119.914 -0.215 0.000 2.379 74 V HA -0.212 3.908 4.120 0.000 0.000 0.245 74 V C 2.405 178.401 176.094 -0.162 0.000 1.044 74 V CA 1.489 63.686 62.300 -0.172 0.000 1.036 74 V CB -0.193 31.559 31.823 -0.119 0.000 0.664 74 V HN 0.415 nan 8.190 nan 0.000 0.453 75 M N -0.613 118.907 119.600 -0.135 0.000 2.156 75 M HA 0.022 4.502 4.480 0.000 0.000 0.264 75 M C 0.057 176.309 176.300 -0.079 0.000 1.067 75 M CA 1.420 56.669 55.300 -0.086 0.000 1.131 75 M CB -2.564 30.001 32.600 -0.059 0.000 1.368 75 M HN 0.255 nan 8.290 nan 0.000 0.416 76 P HA -0.060 nan 4.420 nan 0.000 0.217 76 P C 2.002 179.263 177.300 -0.066 0.000 1.150 76 P CA 0.998 64.059 63.100 -0.064 0.000 0.832 76 P CB -0.020 31.595 31.700 -0.143 0.000 0.787 77 V N -0.033 119.707 119.914 -0.291 0.000 2.427 77 V HA -0.190 3.930 4.120 0.000 0.000 0.248 77 V C 2.399 178.516 176.094 0.038 0.000 1.051 77 V CA 2.127 64.320 62.300 -0.179 0.000 1.048 77 V CB -1.575 30.019 31.823 -0.382 0.000 0.666 77 V HN 0.091 nan 8.190 nan 0.000 0.456 78 A N -0.199 122.622 122.820 0.002 0.000 1.968 78 A HA -0.180 4.140 4.320 0.000 0.000 0.217 78 A C 2.362 180.035 177.584 0.148 0.000 1.169 78 A CA 1.621 53.688 52.037 0.051 0.000 0.638 78 A CB -0.472 18.518 19.000 -0.016 0.000 0.812 78 A HN 0.471 nan 8.150 nan 0.000 0.446 79 R N -0.311 120.252 120.500 0.105 0.000 2.092 79 R HA -0.067 4.273 4.340 0.000 0.000 0.231 79 R C 2.239 178.620 176.300 0.135 0.000 1.119 79 R CA 1.333 57.500 56.100 0.113 0.000 0.970 79 R CB -0.343 30.000 30.300 0.071 0.000 0.864 79 R HN 0.432 nan 8.270 nan 0.000 0.440 80 A N -0.228 122.692 122.820 0.167 0.000 1.930 80 A HA -0.202 4.118 4.320 0.000 0.000 0.217 80 A C 1.879 179.558 177.584 0.157 0.000 1.175 80 A CA 1.214 53.352 52.037 0.169 0.000 0.627 80 A CB -0.924 18.221 19.000 0.243 0.000 0.815 80 A HN 0.718 nan 8.150 nan 0.000 0.443 81 W N 0.714 122.029 121.300 0.026 0.000 2.418 81 W HA -0.065 4.595 4.660 0.000 0.000 0.292 81 W C 1.905 178.412 176.519 -0.021 0.000 1.213 81 W CA 1.762 59.106 57.345 -0.000 0.000 1.283 81 W CB 0.100 29.569 29.460 0.015 0.000 1.119 81 W HN 0.212 nan 8.180 nan 0.000 0.542 82 K N 0.052 120.567 120.400 0.192 0.000 2.217 82 K HA -0.086 4.234 4.320 0.000 0.000 0.202 82 K C 1.806 178.333 176.600 -0.121 0.000 1.051 82 K CA 1.100 57.400 56.287 0.022 0.000 0.952 82 K CB -0.129 32.465 32.500 0.157 0.000 0.736 82 K HN 0.079 nan 8.250 nan 0.000 0.453 83 K N -0.363 119.983 120.400 -0.090 0.000 2.432 83 K HA 0.012 4.332 4.320 0.000 0.000 0.196 83 K C 0.626 177.114 176.600 -0.187 0.000 1.038 83 K CA 0.759 56.983 56.287 -0.105 0.000 0.986 83 K CB 0.471 32.944 32.500 -0.045 0.000 0.782 83 K HN 0.328 nan 8.250 nan 0.000 0.485 84 G N 2.145 110.755 108.800 -0.317 0.000 2.207 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 84 G C -0.149 174.441 174.900 -0.516 0.000 1.053 84 G CA -0.436 44.388 45.100 -0.461 0.000 0.764 84 G HN 0.176 nan 8.290 nan 0.000 0.495 85 I N 0.194 120.550 120.570 -0.357 0.000 2.385 85 I HA 0.365 4.535 4.170 0.000 0.000 0.294 85 I C 0.129 176.150 176.117 -0.160 0.000 0.988 85 I CA -1.167 60.023 61.300 -0.184 0.000 1.265 85 I CB 1.021 39.026 38.000 0.007 0.000 1.388 85 I HN 0.103 nan 8.210 nan 0.000 0.480 86 Y N 6.694 127.083 120.300 0.149 0.000 2.600 86 Y HA 0.352 4.902 4.550 0.000 0.000 0.351 86 Y C -0.125 175.924 175.900 0.248 0.000 1.042 86 Y CA -0.457 57.754 58.100 0.185 0.000 1.333 86 Y CB 0.173 38.743 38.460 0.183 0.000 1.172 86 Y HN 0.338 nan 8.280 nan 0.000 0.517 87 L N 3.205 124.654 121.223 0.378 0.000 2.379 87 L HA 0.681 5.021 4.340 0.000 0.000 0.269 87 L C -0.415 176.672 176.870 0.361 0.000 1.084 87 L CA -0.817 54.285 54.840 0.436 0.000 0.802 87 L CB 1.274 43.657 42.059 0.540 0.000 1.175 87 L HN 0.174 nan 8.230 nan 0.000 0.448 88 V N 1.728 121.811 119.914 0.281 0.000 2.559 88 V HA 0.190 4.310 4.120 0.000 0.000 0.289 88 V C -0.243 175.702 176.094 -0.248 0.000 1.036 88 V CA -0.778 61.578 62.300 0.093 0.000 0.887 88 V CB 1.448 33.321 31.823 0.083 0.000 1.022 88 V HN 0.802 nan 8.190 nan 0.000 0.442 89 N N 4.353 122.845 118.700 -0.347 0.000 2.458 89 N HA 0.337 5.077 4.740 0.000 0.000 0.258 89 N C -1.067 174.361 175.510 -0.137 0.000 1.219 89 N CA 0.015 52.714 53.050 -0.585 0.000 0.902 89 N CB 0.644 38.981 38.487 -0.249 0.000 1.076 89 N HN 0.543 nan 8.380 nan 0.000 0.455 90 L N 2.260 123.403 121.223 -0.133 0.000 2.341 90 L HA 0.251 4.591 4.340 0.000 0.000 0.267 90 L C 0.748 177.766 176.870 0.246 0.000 1.009 90 L CA -0.545 54.354 54.840 0.098 0.000 0.819 90 L CB 1.782 43.898 42.059 0.096 0.000 1.323 90 L HN 0.806 nan 8.230 nan 0.000 0.425 91 D N 0.793 121.327 120.400 0.223 0.000 4.542 91 D HA -0.272 4.368 4.640 0.000 0.000 0.206 91 D C 0.163 176.669 176.300 0.343 0.000 0.668 91 D CA 2.189 56.339 54.000 0.250 0.000 1.597 91 D CB -0.377 40.631 40.800 0.347 0.000 0.989 91 D HN 0.695 nan 8.370 nan 0.000 0.426 92 E N 0.572 120.971 120.200 0.332 0.000 2.214 92 E HA 0.334 4.684 4.350 0.000 0.000 0.274 92 E C -0.584 176.119 176.600 0.171 0.000 0.977 92 E CA -0.747 55.824 56.400 0.285 0.000 0.827 92 E CB 1.530 31.339 29.700 0.182 0.000 1.130 92 E HN 0.259 nan 8.360 nan 0.000 0.394 93 K N 3.361 123.767 120.400 0.010 0.000 2.276 93 K HA 0.215 4.535 4.320 0.000 0.000 0.283 93 K C -0.286 176.194 176.600 -0.201 0.000 1.044 93 K CA -0.337 55.681 56.287 -0.448 0.000 0.944 93 K CB 0.622 32.864 32.500 -0.431 0.000 1.012 93 K HN 0.505 nan 8.250 nan 0.000 0.472 94 I N 3.142 123.596 120.570 -0.194 0.000 2.696 94 I HA -0.027 4.143 4.170 0.000 0.000 0.284 94 I C 0.158 176.218 176.117 -0.095 0.000 1.129 94 I CA -0.103 61.158 61.300 -0.065 0.000 1.410 94 I CB 0.665 38.695 38.000 0.049 0.000 1.399 94 I HN 0.752 nan 8.210 nan 0.000 0.579 95 D N 7.763 128.120 120.400 -0.072 0.000 2.383 95 D HA -0.041 4.599 4.640 0.000 0.000 0.275 95 D C 0.906 177.158 176.300 -0.081 0.000 1.344 95 D CA 0.087 54.042 54.000 -0.076 0.000 0.984 95 D CB 0.763 41.522 40.800 -0.068 0.000 1.104 95 D HN 0.458 nan 8.370 nan 0.000 0.524 96 M N 2.330 121.876 119.600 -0.090 0.000 2.419 96 M HA -0.078 4.402 4.480 0.000 0.000 0.264 96 M C 1.172 177.420 176.300 -0.086 0.000 1.082 96 M CA 0.744 55.989 55.300 -0.091 0.000 1.119 96 M CB -0.436 32.106 32.600 -0.097 0.000 1.398 96 M HN 0.231 nan 8.290 nan 0.000 0.453 97 D N 0.799 121.154 120.400 -0.075 0.000 2.117 97 D HA -0.109 4.531 4.640 0.000 0.000 0.198 97 D C 1.763 178.021 176.300 -0.071 0.000 0.982 97 D CA 0.966 54.925 54.000 -0.068 0.000 0.828 97 D CB -0.115 40.652 40.800 -0.056 0.000 0.967 97 D HN 0.253 nan 8.370 nan 0.000 0.464 98 N N 0.166 118.823 118.700 -0.071 0.000 2.244 98 N HA -0.101 4.639 4.740 0.000 0.000 0.183 98 N C 1.709 177.170 175.510 -0.083 0.000 1.016 98 N CA 0.313 53.320 53.050 -0.072 0.000 0.866 98 N CB -0.186 38.259 38.487 -0.070 0.000 0.980 98 N HN 0.179 nan 8.380 nan 0.000 0.430 99 L N 1.185 122.352 121.223 -0.094 0.000 2.291 99 L HA 0.004 4.344 4.340 0.000 0.000 0.214 99 L C 2.018 178.806 176.870 -0.136 0.000 1.120 99 L CA 1.508 56.280 54.840 -0.113 0.000 0.799 99 L CB -0.261 41.732 42.059 -0.110 0.000 0.925 99 L HN -0.130 nan 8.230 nan 0.000 0.446 100 K N 0.051 120.378 120.400 -0.122 0.000 2.062 100 K HA -0.096 4.224 4.320 0.000 0.000 0.205 100 K C 1.994 178.526 176.600 -0.113 0.000 1.051 100 K CA 1.525 57.732 56.287 -0.133 0.000 0.941 100 K CB -0.056 32.382 32.500 -0.103 0.000 0.719 100 K HN 0.256 nan 8.250 nan 0.000 0.440 101 K N -0.265 120.084 120.400 -0.085 0.000 2.211 101 K HA -0.008 4.312 4.320 0.000 0.000 0.203 101 K C 1.873 178.436 176.600 -0.062 0.000 1.050 101 K CA 1.003 57.251 56.287 -0.065 0.000 0.945 101 K CB -0.052 32.415 32.500 -0.055 0.000 0.732 101 K HN 0.192 nan 8.250 nan 0.000 0.451 102 A N 0.746 123.521 122.820 -0.075 0.000 2.119 102 A HA 0.095 4.415 4.320 0.000 0.000 0.217 102 A C 1.400 178.948 177.584 -0.060 0.000 1.153 102 A CA 0.991 52.990 52.037 -0.063 0.000 0.692 102 A CB -0.387 18.570 19.000 -0.071 0.000 0.799 102 A HN 0.396 nan 8.150 nan 0.000 0.458 103 G N -2.079 106.659 108.800 -0.104 0.000 2.204 103 G HA2 0.193 4.153 3.960 0.000 0.000 0.244 103 G HA3 0.193 4.153 3.960 0.000 0.000 0.244 103 G C 0.420 175.184 174.900 -0.228 0.000 1.062 103 G CA 0.347 45.375 45.100 -0.120 0.000 0.798 103 G HN 1.546 nan 8.290 nan 0.000 0.496 104 G N -1.035 107.528 108.800 -0.394 0.000 2.733 104 G HA2 0.768 4.728 3.960 0.000 0.000 0.288 104 G HA3 0.768 4.728 3.960 0.000 0.000 0.288 104 G C -0.920 173.493 174.900 -0.811 0.000 1.373 104 G CA -0.059 44.647 45.100 -0.656 0.000 0.895 104 G HN 0.668 nan 8.290 nan 0.000 0.479 105 N N -2.261 115.824 118.700 -1.024 0.000 3.243 105 N HA 0.698 5.438 4.740 0.000 0.000 0.280 105 N C -1.055 174.409 175.510 -0.077 0.000 1.545 105 N CA -0.129 52.607 53.050 -0.524 0.000 0.854 105 N CB 2.169 40.316 38.487 -0.567 0.000 1.612 105 N HN 0.843 nan 8.380 nan 0.000 0.577 106 V N -0.949 119.009 119.914 0.074 0.000 2.914 106 V HA 0.632 4.752 4.120 0.000 0.000 0.314 106 V C 0.639 176.871 176.094 0.230 0.000 1.084 106 V CA -0.598 61.836 62.300 0.224 0.000 0.963 106 V CB 1.949 33.897 31.823 0.209 0.000 1.025 106 V HN 0.641 nan 8.190 nan 0.000 0.432 107 E N 1.619 121.980 120.200 0.269 0.000 2.152 107 E HA 0.257 4.607 4.350 0.000 0.000 0.192 107 E C 0.711 177.424 176.600 0.188 0.000 0.983 107 E CA 1.577 58.125 56.400 0.246 0.000 0.818 107 E CB 0.356 30.215 29.700 0.265 0.000 0.758 107 E HN 1.126 nan 8.360 nan 0.000 0.467 108 A N 0.278 123.207 122.820 0.182 0.000 2.590 108 A HA 0.428 4.748 4.320 0.000 0.000 0.296 108 A C -1.818 175.905 177.584 0.232 0.000 1.050 108 A CA -0.752 51.395 52.037 0.183 0.000 0.697 108 A CB 0.750 19.828 19.000 0.131 0.000 1.277 108 A HN 0.038 nan 8.150 nan 0.000 0.411 109 F N 2.676 122.690 119.950 0.105 0.000 2.411 109 F HA 0.657 5.184 4.527 0.000 0.000 0.352 109 F C -0.861 174.980 175.800 0.069 0.000 1.123 109 F CA -1.250 56.810 58.000 0.100 0.000 1.044 109 F CB 1.637 40.744 39.000 0.179 0.000 1.135 109 F HN 0.324 nan 8.300 nan 0.000 0.461 110 V N 6.359 126.159 119.914 -0.191 0.000 2.326 110 V HA 0.536 4.656 4.120 0.000 0.000 0.281 110 V C -0.052 175.766 176.094 -0.459 0.000 1.015 110 V CA -0.251 61.853 62.300 -0.326 0.000 0.823 110 V CB 0.996 32.728 31.823 -0.151 0.000 1.009 110 V HN 0.934 nan 8.190 nan 0.000 0.436 111 T N 2.723 116.913 114.554 -0.607 0.000 2.778 111 T HA 0.492 4.842 4.350 0.000 0.000 0.293 111 T C -0.488 174.028 174.700 -0.307 0.000 1.144 111 T CA -0.241 61.602 62.100 -0.429 0.000 1.010 111 T CB 2.246 70.795 68.868 -0.531 0.000 1.325 111 T HN 0.503 nan 8.240 nan 0.000 0.515 112 T N 2.567 117.021 114.554 -0.166 0.000 2.767 112 T HA 0.306 4.656 4.350 0.000 0.000 0.288 112 T C -0.628 174.020 174.700 -0.087 0.000 0.963 112 T CA -0.374 61.654 62.100 -0.120 0.000 1.019 112 T CB 0.941 69.775 68.868 -0.058 0.000 0.923 112 T HN 0.559 nan 8.240 nan 0.000 0.468 113 D N 3.003 123.345 120.400 -0.097 0.000 2.359 113 D HA -0.009 4.631 4.640 0.000 0.000 0.273 113 D C 1.131 177.433 176.300 0.004 0.000 1.362 113 D CA 0.140 54.122 54.000 -0.030 0.000 1.010 113 D CB 0.148 40.921 40.800 -0.044 0.000 1.090 113 D HN 0.351 nan 8.370 nan 0.000 0.521 114 N N 2.811 121.532 118.700 0.036 0.000 2.364 114 N HA -0.113 4.627 4.740 0.000 0.000 0.183 114 N C 1.702 177.241 175.510 0.047 0.000 1.022 114 N CA 0.545 53.624 53.050 0.048 0.000 0.883 114 N CB 0.366 38.896 38.487 0.072 0.000 0.965 114 N HN 0.304 nan 8.380 nan 0.000 0.438 115 V N 1.489 121.428 119.914 0.041 0.000 2.358 115 V HA -0.130 3.990 4.120 0.000 0.000 0.246 115 V C 2.503 178.596 176.094 -0.003 0.000 1.047 115 V CA 1.663 63.980 62.300 0.028 0.000 1.035 115 V CB -0.853 30.989 31.823 0.031 0.000 0.658 115 V HN 0.242 nan 8.190 nan 0.000 0.452 116 A N -0.210 122.604 122.820 -0.010 0.000 2.015 116 A HA -0.095 4.225 4.320 0.000 0.000 0.219 116 A C 2.345 179.906 177.584 -0.039 0.000 1.163 116 A CA 1.638 53.655 52.037 -0.033 0.000 0.646 116 A CB -0.497 18.482 19.000 -0.035 0.000 0.806 116 A HN 0.348 nan 8.150 nan 0.000 0.448 117 V N -0.319 119.585 119.914 -0.016 0.000 2.453 117 V HA -0.135 3.985 4.120 0.000 0.000 0.247 117 V C 2.763 178.840 176.094 -0.027 0.000 1.048 117 V CA 1.842 64.140 62.300 -0.004 0.000 1.049 117 V CB -1.196 30.649 31.823 0.037 0.000 0.672 117 V HN 0.589 nan 8.190 nan 0.000 0.457 118 G N -0.420 108.360 108.800 -0.032 0.000 2.422 118 G HA2 -0.123 3.837 3.960 0.000 0.000 0.218 118 G HA3 -0.123 3.837 3.960 0.000 0.000 0.218 118 G C 1.620 176.339 174.900 -0.302 0.000 1.140 118 G CA 0.856 45.870 45.100 -0.144 0.000 0.775 118 G HN 0.597 nan 8.290 nan 0.000 0.545 119 A N 0.094 122.796 122.820 -0.197 0.000 2.167 119 A HA 0.213 4.533 4.320 0.000 0.000 0.214 119 A C 2.079 179.540 177.584 -0.205 0.000 1.151 119 A CA 1.719 53.620 52.037 -0.226 0.000 0.735 119 A CB -0.196 18.719 19.000 -0.141 0.000 0.802 119 A HN 0.401 nan 8.150 nan 0.000 0.467 120 K N -0.533 119.776 120.400 -0.153 0.000 2.186 120 K HA 0.031 4.351 4.320 0.000 0.000 0.202 120 K C 1.831 178.383 176.600 -0.079 0.000 1.052 120 K CA 1.105 57.336 56.287 -0.092 0.000 0.965 120 K CB -0.312 32.153 32.500 -0.059 0.000 0.746 120 K HN 0.314 nan 8.250 nan 0.000 0.457 121 G N -0.069 108.636 108.800 -0.158 0.000 2.453 121 G HA2 -0.081 3.879 3.960 0.000 0.000 0.215 121 G HA3 -0.081 3.879 3.960 0.000 0.000 0.215 121 G C 1.502 176.317 174.900 -0.141 0.000 1.147 121 G CA 0.523 45.565 45.100 -0.096 0.000 0.802 121 G HN 0.352 nan 8.290 nan 0.000 0.535 122 A N 0.786 123.332 122.820 -0.456 0.000 1.902 122 A HA -0.008 4.312 4.320 0.000 0.000 0.217 122 A C 2.553 179.943 177.584 -0.325 0.000 1.181 122 A CA 2.189 53.856 52.037 -0.617 0.000 0.623 122 A CB -0.803 17.447 19.000 -1.250 0.000 0.818 122 A HN 0.352 nan 8.150 nan 0.000 0.443 123 S N -1.696 113.873 115.700 -0.219 0.000 2.442 123 S HA -0.118 4.352 4.470 0.000 0.000 0.236 123 S C 1.559 176.185 174.600 0.043 0.000 1.007 123 S CA 1.331 59.485 58.200 -0.078 0.000 0.965 123 S CB -0.572 62.587 63.200 -0.069 0.000 0.773 123 S HN 0.607 nan 8.310 nan 0.000 0.504 124 F N 1.702 121.616 119.950 -0.061 0.000 2.163 124 F HA 0.133 4.660 4.527 0.000 0.000 0.297 124 F C 1.594 177.412 175.800 0.030 0.000 1.094 124 F CA 1.063 59.056 58.000 -0.011 0.000 1.290 124 F CB -0.388 38.612 39.000 0.001 0.000 1.017 124 F HN 0.190 nan 8.300 nan 0.000 0.483 125 I N 0.492 121.032 120.570 -0.051 0.000 2.226 125 I HA -0.312 3.859 4.170 0.000 0.000 0.245 125 I C 2.384 178.459 176.117 -0.069 0.000 1.100 125 I CA 1.430 62.666 61.300 -0.107 0.000 1.374 125 I CB -0.547 37.578 38.000 0.207 0.000 1.057 125 I HN 0.144 nan 8.210 nan 0.000 0.413 126 I N 0.786 121.380 120.570 0.039 0.000 2.194 126 I HA -0.352 3.818 4.170 0.000 0.000 0.246 126 I C 1.735 177.823 176.117 -0.050 0.000 1.093 126 I CA 1.879 63.200 61.300 0.035 0.000 1.355 126 I CB -0.519 37.514 38.000 0.055 0.000 1.046 126 I HN 0.254 nan 8.210 nan 0.000 0.413 127 D N -0.046 120.293 120.400 -0.102 0.000 2.289 127 D HA -0.090 4.551 4.640 0.000 0.000 0.207 127 D C 2.202 178.417 176.300 -0.140 0.000 0.966 127 D CA 0.464 54.407 54.000 -0.095 0.000 0.868 127 D CB 0.219 40.977 40.800 -0.070 0.000 0.943 127 D HN 0.023 nan 8.370 nan 0.000 0.514 128 K N 0.223 120.468 120.400 -0.258 0.000 2.137 128 K HA 0.088 4.408 4.320 0.000 0.000 0.202 128 K C 1.927 178.433 176.600 -0.157 0.000 1.052 128 K CA 0.277 56.403 56.287 -0.269 0.000 0.961 128 K CB -0.039 32.179 32.500 -0.470 0.000 0.741 128 K HN 0.247 nan 8.250 nan 0.000 0.452 129 L N -0.081 121.064 121.223 -0.130 0.000 2.141 129 L HA -0.098 4.242 4.340 0.000 0.000 0.209 129 L C 1.392 178.230 176.870 -0.052 0.000 1.094 129 L CA 0.910 55.705 54.840 -0.074 0.000 0.763 129 L CB -0.711 41.316 42.059 -0.053 0.000 0.908 129 L HN 0.353 nan 8.230 nan 0.000 0.437 130 G N -0.812 107.957 108.800 -0.052 0.000 2.542 130 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 130 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 130 G C 0.649 175.534 174.900 -0.024 0.000 1.286 130 G CA 0.137 45.215 45.100 -0.037 0.000 0.904 130 G HN 0.254 nan 8.290 nan 0.000 0.577 131 A N -1.100 121.709 122.820 -0.019 0.000 1.898 131 A HA 0.126 4.447 4.320 0.000 0.000 0.216 131 A C 2.168 179.744 177.584 -0.014 0.000 1.181 131 A CA 2.693 54.721 52.037 -0.014 0.000 0.620 131 A CB -0.602 18.391 19.000 -0.012 0.000 0.819 131 A HN 1.443 nan 8.150 nan 0.000 0.442 132 E N -0.371 119.819 120.200 -0.017 0.000 2.097 132 E HA 0.083 4.433 4.350 0.000 0.000 0.196 132 E C 1.373 177.962 176.600 -0.020 0.000 1.000 132 E CA 1.620 58.010 56.400 -0.017 0.000 0.804 132 E CB -0.695 28.994 29.700 -0.018 0.000 0.740 132 E HN 0.975 nan 8.360 nan 0.000 0.454 133 G N -1.139 107.648 108.800 -0.023 0.000 2.531 133 G HA2 0.046 4.006 3.960 0.000 0.000 0.274 133 G HA3 0.046 4.006 3.960 0.000 0.000 0.274 133 G C 0.706 175.585 174.900 -0.035 0.000 1.159 133 G CA 0.346 45.430 45.100 -0.026 0.000 0.969 133 G HN 1.424 nan 8.290 nan 0.000 0.554 134 G N -1.816 106.959 108.800 -0.042 0.000 2.353 134 G HA2 0.490 4.450 3.960 0.000 0.000 0.424 134 G HA3 0.490 4.450 3.960 0.000 0.000 0.424 134 G C -0.770 174.085 174.900 -0.074 0.000 1.320 134 G CA 0.383 45.453 45.100 -0.049 0.000 0.995 134 G HN 1.139 nan 8.290 nan 0.000 0.580 135 E N -0.877 119.281 120.200 -0.070 0.000 2.331 135 E HA 0.538 4.888 4.350 0.000 0.000 0.272 135 E C 0.395 176.927 176.600 -0.114 0.000 1.036 135 E CA -0.268 56.077 56.400 -0.092 0.000 0.864 135 E CB 2.066 31.729 29.700 -0.062 0.000 1.035 135 E HN 1.236 nan 8.360 nan 0.000 0.408 136 V N -1.436 118.373 119.914 -0.175 0.000 3.159 136 V HA 0.958 5.078 4.120 0.000 0.000 0.308 136 V C -1.136 174.860 176.094 -0.164 0.000 1.190 136 V CA -0.850 61.329 62.300 -0.201 0.000 1.037 136 V CB 1.767 33.325 31.823 -0.441 0.000 1.060 136 V HN 0.754 nan 8.190 nan 0.000 0.437 137 A N 2.377 125.155 122.820 -0.070 0.000 2.556 137 A HA 0.933 5.253 4.320 0.000 0.000 0.294 137 A C -1.200 176.444 177.584 0.101 0.000 1.091 137 A CA -0.723 51.310 52.037 -0.005 0.000 0.704 137 A CB 1.828 20.829 19.000 0.002 0.000 1.300 137 A HN 1.087 nan 8.150 nan 0.000 0.406 138 I N 1.775 122.420 120.570 0.125 0.000 2.437 138 I HA 0.236 4.406 4.170 0.000 0.000 0.279 138 I C -0.992 175.179 176.117 0.091 0.000 1.028 138 I CA -0.469 60.947 61.300 0.192 0.000 1.142 138 I CB 1.316 39.477 38.000 0.269 0.000 1.266 138 I HN 0.467 nan 8.210 nan 0.000 0.461 139 I N 6.760 127.358 120.570 0.046 0.000 2.573 139 I HA -0.036 4.134 4.170 0.000 0.000 0.295 139 I C 0.939 177.047 176.117 -0.015 0.000 1.141 139 I CA 0.511 61.811 61.300 -0.000 0.000 1.364 139 I CB -0.502 37.486 38.000 -0.021 0.000 1.447 139 I HN 0.525 nan 8.210 nan 0.000 0.571 140 E N 3.697 123.889 120.200 -0.013 0.000 2.410 140 E HA 0.384 4.734 4.350 0.000 0.000 0.255 140 E C 0.800 177.333 176.600 -0.112 0.000 1.194 140 E CA -0.248 56.137 56.400 -0.024 0.000 0.955 140 E CB 0.482 30.169 29.700 -0.022 0.000 0.988 140 E HN 0.650 nan 8.360 nan 0.000 0.461 141 G N 0.278 108.990 108.800 -0.148 0.000 2.574 141 G HA2 0.171 4.131 3.960 0.000 0.000 0.248 141 G HA3 0.171 4.131 3.960 0.000 0.000 0.248 141 G C -0.532 173.992 174.900 -0.626 0.000 1.422 141 G CA -0.544 44.253 45.100 -0.504 0.000 1.051 141 G HN 0.339 nan 8.290 nan 0.000 0.560 142 K N -0.138 119.570 120.400 -1.154 0.000 2.237 142 K HA 0.499 4.819 4.320 0.000 0.000 0.270 142 K C 0.459 176.845 176.600 -0.358 0.000 1.015 142 K CA -0.296 55.543 56.287 -0.746 0.000 0.949 142 K CB 0.784 32.697 32.500 -0.979 0.000 0.976 142 K HN 0.489 nan 8.250 nan 0.000 0.472 143 A N 1.805 124.502 122.820 -0.205 0.000 2.296 143 A HA 0.492 4.812 4.320 0.000 0.000 0.264 143 A C 1.115 178.683 177.584 -0.026 0.000 1.097 143 A CA 0.462 52.448 52.037 -0.085 0.000 0.811 143 A CB -0.012 18.952 19.000 -0.061 0.000 1.072 143 A HN 0.998 nan 8.150 nan 0.000 0.495 144 G N 0.194 109.004 108.800 0.016 0.000 2.550 144 G HA2 -0.321 3.639 3.960 0.000 0.000 0.233 144 G HA3 -0.321 3.639 3.960 0.000 0.000 0.233 144 G C 0.562 175.514 174.900 0.088 0.000 1.170 144 G CA 0.738 45.864 45.100 0.043 0.000 0.693 144 G HN 1.289 nan 8.290 nan 0.000 0.512 145 N N 1.955 120.742 118.700 0.146 0.000 2.440 145 N HA 0.518 5.258 4.740 0.000 0.000 0.265 145 N C 1.426 177.044 175.510 0.180 0.000 1.239 145 N CA 1.319 54.505 53.050 0.226 0.000 0.909 145 N CB 1.006 39.790 38.487 0.495 0.000 1.066 145 N HN 0.813 nan 8.380 nan 0.000 0.474 146 A N 2.813 125.714 122.820 0.136 0.000 1.969 146 A HA -0.118 4.202 4.320 0.000 0.000 0.218 146 A C 2.179 179.841 177.584 0.131 0.000 1.169 146 A CA 1.692 53.796 52.037 0.113 0.000 0.635 146 A CB -0.675 18.375 19.000 0.084 0.000 0.810 146 A HN 0.696 nan 8.150 nan 0.000 0.445 147 S N -0.845 114.943 115.700 0.146 0.000 2.425 147 S HA 0.089 4.559 4.470 0.000 0.000 0.225 147 S C 1.894 176.594 174.600 0.167 0.000 1.024 147 S CA 1.378 59.652 58.200 0.123 0.000 0.951 147 S CB -0.405 62.834 63.200 0.067 0.000 0.796 147 S HN 0.597 nan 8.310 nan 0.000 0.498 148 G N 0.422 109.381 108.800 0.264 0.000 2.551 148 G HA2 0.044 4.004 3.960 0.000 0.000 0.216 148 G HA3 0.044 4.004 3.960 0.000 0.000 0.216 148 G C 1.444 176.464 174.900 0.201 0.000 1.137 148 G CA 0.110 45.396 45.100 0.310 0.000 0.798 148 G HN 0.407 nan 8.290 nan 0.000 0.536 149 E N 0.752 121.048 120.200 0.161 0.000 2.230 149 E HA 0.105 4.455 4.350 0.000 0.000 0.192 149 E C 2.762 179.426 176.600 0.106 0.000 0.987 149 E CA 0.685 57.153 56.400 0.113 0.000 0.841 149 E CB 0.071 29.823 29.700 0.086 0.000 0.783 149 E HN 0.335 nan 8.360 nan 0.000 0.481 150 A N 1.201 124.088 122.820 0.112 0.000 1.930 150 A HA -0.142 4.178 4.320 0.000 0.000 0.217 150 A C 2.082 179.722 177.584 0.094 0.000 1.175 150 A CA 0.999 53.091 52.037 0.093 0.000 0.627 150 A CB -0.300 18.755 19.000 0.092 0.000 0.815 150 A HN 0.099 nan 8.150 nan 0.000 0.443 151 R N -1.014 119.564 120.500 0.129 0.000 2.235 151 R HA 0.032 4.372 4.340 0.000 0.000 0.213 151 R C 2.292 178.694 176.300 0.170 0.000 1.059 151 R CA 0.872 57.066 56.100 0.156 0.000 0.997 151 R CB -0.193 30.246 30.300 0.230 0.000 0.884 151 R HN 0.448 nan 8.270 nan 0.000 0.462 152 R N 0.891 121.483 120.500 0.152 0.000 2.119 152 R HA -0.009 4.331 4.340 0.000 0.000 0.222 152 R C 1.312 177.669 176.300 0.095 0.000 1.088 152 R CA 0.890 57.077 56.100 0.145 0.000 0.984 152 R CB 0.073 30.445 30.300 0.121 0.000 0.884 152 R HN 0.252 nan 8.270 nan 0.000 0.447 153 N N 0.113 118.855 118.700 0.070 0.000 2.080 153 N HA -0.111 4.629 4.740 0.000 0.000 0.189 153 N C 1.782 177.301 175.510 0.016 0.000 1.036 153 N CA 1.629 54.706 53.050 0.045 0.000 0.846 153 N CB -0.570 37.942 38.487 0.041 0.000 1.015 153 N HN 0.308 nan 8.380 nan 0.000 0.423 154 G N 0.646 109.445 108.800 -0.002 0.000 2.408 154 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 154 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 154 G C 1.627 176.447 174.900 -0.134 0.000 1.150 154 G CA 1.027 46.094 45.100 -0.055 0.000 0.776 154 G HN 0.441 nan 8.290 nan 0.000 0.542 155 A N 0.016 122.749 122.820 -0.145 0.000 1.968 155 A HA 0.099 4.419 4.320 0.000 0.000 0.217 155 A C 2.491 179.955 177.584 -0.200 0.000 1.169 155 A CA 2.178 54.025 52.037 -0.317 0.000 0.638 155 A CB -0.615 18.214 19.000 -0.284 0.000 0.812 155 A HN 0.267 nan 8.150 nan 0.000 0.446 156 T N 0.033 114.595 114.554 0.012 0.000 2.701 156 T HA -0.092 4.258 4.350 0.000 0.000 0.263 156 T C 1.808 176.549 174.700 0.067 0.000 1.040 156 T CA 1.465 63.634 62.100 0.115 0.000 1.147 156 T CB -0.216 68.709 68.868 0.095 0.000 0.865 156 T HN 0.423 nan 8.240 nan 0.000 0.426 157 E N 1.356 121.562 120.200 0.009 0.000 2.153 157 E HA -0.020 4.330 4.350 0.000 0.000 0.194 157 E C 2.327 178.914 176.600 -0.021 0.000 0.988 157 E CA 1.005 57.406 56.400 0.002 0.000 0.811 157 E CB -0.473 29.221 29.700 -0.010 0.000 0.746 157 E HN 0.524 nan 8.360 nan 0.000 0.466 158 A N -0.038 122.719 122.820 -0.106 0.000 1.970 158 A HA -0.012 4.308 4.320 0.000 0.000 0.216 158 A C 2.016 179.560 177.584 -0.066 0.000 1.170 158 A CA 0.469 52.415 52.037 -0.152 0.000 0.645 158 A CB -0.698 18.119 19.000 -0.305 0.000 0.816 158 A HN 0.213 nan 8.150 nan 0.000 0.447 159 F N 0.111 120.050 119.950 -0.020 0.000 2.407 159 F HA -0.075 4.452 4.527 0.000 0.000 0.299 159 F C 2.221 178.017 175.800 -0.008 0.000 1.097 159 F CA 0.514 58.506 58.000 -0.013 0.000 1.422 159 F CB 0.170 39.166 39.000 -0.007 0.000 1.067 159 F HN 0.054 nan 8.300 nan 0.000 0.539 160 K N 0.743 121.240 120.400 0.160 0.000 2.217 160 K HA -0.068 4.252 4.320 0.000 0.000 0.202 160 K C 1.658 178.293 176.600 0.058 0.000 1.051 160 K CA 0.870 57.210 56.287 0.087 0.000 0.952 160 K CB -0.228 32.309 32.500 0.061 0.000 0.736 160 K HN 0.290 nan 8.250 nan 0.000 0.453 161 K N 0.600 121.030 120.400 0.051 0.000 2.243 161 K HA 0.084 4.404 4.320 0.000 0.000 0.201 161 K C 0.594 177.214 176.600 0.033 0.000 1.051 161 K CA 0.212 56.517 56.287 0.029 0.000 0.970 161 K CB 0.259 32.767 32.500 0.012 0.000 0.755 161 K HN -0.028 nan 8.250 nan 0.000 0.465 162 A N 1.334 124.187 122.820 0.056 0.000 2.544 162 A HA 0.112 4.432 4.320 0.000 0.000 0.301 162 A C 0.347 177.958 177.584 0.045 0.000 1.368 162 A CA -0.041 52.030 52.037 0.056 0.000 1.045 162 A CB 0.170 19.222 19.000 0.086 0.000 1.129 162 A HN 0.070 nan 8.150 nan 0.000 0.540 163 S N 1.347 117.062 115.700 0.026 0.000 2.671 163 S HA -0.024 4.446 4.470 0.000 0.000 0.220 163 S C 1.446 176.051 174.600 0.008 0.000 0.951 163 S CA 0.431 58.641 58.200 0.016 0.000 0.932 163 S CB -0.054 63.152 63.200 0.011 0.000 0.777 163 S HN 0.912 nan 8.310 nan 0.000 0.508 164 Q N 0.729 120.534 119.800 0.009 0.000 2.175 164 Q HA 0.265 4.605 4.340 0.000 0.000 0.225 164 Q C -0.283 175.710 176.000 -0.012 0.000 0.837 164 Q CA -0.045 55.757 55.803 -0.002 0.000 1.032 164 Q CB 0.186 28.923 28.738 -0.002 0.000 1.137 164 Q HN 0.300 nan 8.270 nan 0.000 0.483 165 I N 1.394 121.956 120.570 -0.013 0.000 2.689 165 I HA 0.424 4.594 4.170 0.000 0.000 0.299 165 I C -0.746 175.330 176.117 -0.069 0.000 1.059 165 I CA -0.753 60.517 61.300 -0.051 0.000 1.055 165 I CB 2.357 40.339 38.000 -0.031 0.000 1.243 165 I HN -0.028 nan 8.210 nan 0.000 0.425 166 K N 5.285 125.620 120.400 -0.108 0.000 2.507 166 K HA 0.369 4.689 4.320 0.000 0.000 0.253 166 K C -1.145 175.370 176.600 -0.142 0.000 0.969 166 K CA -0.511 55.720 56.287 -0.093 0.000 0.908 166 K CB 0.731 33.192 32.500 -0.065 0.000 1.127 166 K HN 0.394 nan 8.250 nan 0.000 0.437 167 L N 7.020 128.165 121.223 -0.130 0.000 2.536 167 L HA 0.079 4.419 4.340 0.000 0.000 0.282 167 L C 0.908 177.739 176.870 -0.064 0.000 1.147 167 L CA 0.370 55.135 54.840 -0.125 0.000 0.936 167 L CB 0.116 42.139 42.059 -0.059 0.000 1.279 167 L HN 0.657 nan 8.230 nan 0.000 0.461 168 V N 2.426 122.300 119.914 -0.068 0.000 2.407 168 V HA 0.355 4.475 4.120 0.000 0.000 0.245 168 V C 0.905 176.985 176.094 -0.023 0.000 1.041 168 V CA 0.870 63.145 62.300 -0.041 0.000 1.040 168 V CB -0.879 30.919 31.823 -0.041 0.000 0.671 168 V HN 0.892 nan 8.190 nan 0.000 0.455 169 A N -0.074 122.735 122.820 -0.018 0.000 2.626 169 A HA 0.614 4.934 4.320 0.000 0.000 0.293 169 A C -0.254 177.338 177.584 0.013 0.000 1.111 169 A CA 0.348 52.383 52.037 -0.003 0.000 0.874 169 A CB 0.904 19.900 19.000 -0.007 0.000 1.451 169 A HN 0.376 nan 8.150 nan 0.000 0.396 170 S N 2.342 118.056 115.700 0.023 0.000 2.466 170 S HA 0.528 4.998 4.470 0.000 0.000 0.313 170 S C -0.473 174.140 174.600 0.020 0.000 1.078 170 S CA -0.253 57.972 58.200 0.041 0.000 1.115 170 S CB -0.042 63.196 63.200 0.063 0.000 1.006 170 S HN 0.624 nan 8.310 nan 0.000 0.487 171 Q N 3.754 123.558 119.800 0.008 0.000 2.387 171 Q HA 0.538 4.878 4.340 0.000 0.000 0.273 171 Q C -2.724 173.260 176.000 -0.028 0.000 1.089 171 Q CA -2.726 53.071 55.803 -0.010 0.000 0.824 171 Q CB 1.114 29.844 28.738 -0.015 0.000 1.367 171 Q HN 0.362 nan 8.270 nan 0.000 0.443 172 P HA 0.204 nan 4.420 nan 0.000 0.267 172 P C -1.293 175.946 177.300 -0.102 0.000 1.200 172 P CA 0.097 63.146 63.100 -0.086 0.000 0.772 172 P CB 0.496 32.143 31.700 -0.089 0.000 0.855 173 A N 1.689 124.413 122.820 -0.160 0.000 2.509 173 A HA 0.348 4.668 4.320 0.000 0.000 0.282 173 A C -0.866 176.541 177.584 -0.295 0.000 1.054 173 A CA -0.512 51.425 52.037 -0.167 0.000 0.820 173 A CB 0.350 19.292 19.000 -0.098 0.000 1.333 173 A HN 0.447 nan 8.150 nan 0.000 0.409 174 D N 2.425 122.658 120.400 -0.278 0.000 2.443 174 D HA 0.101 4.741 4.640 0.000 0.000 0.239 174 D C 0.331 176.510 176.300 -0.202 0.000 1.136 174 D CA 0.507 54.283 54.000 -0.374 0.000 0.879 174 D CB 0.460 41.134 40.800 -0.210 0.000 1.195 174 D HN 0.477 nan 8.370 nan 0.000 0.443 175 W N 4.030 125.328 121.300 -0.002 0.000 2.830 175 W HA 0.113 4.773 4.660 0.000 0.000 0.450 175 W C 0.075 176.591 176.519 -0.004 0.000 1.099 175 W CA 0.072 57.414 57.345 -0.006 0.000 1.488 175 W CB -0.853 28.605 29.460 -0.003 0.000 1.496 175 W HN 0.327 nan 8.180 nan 0.000 0.496 176 D N 1.204 121.691 120.400 0.145 0.000 2.871 176 D HA 0.041 4.681 4.640 0.000 0.000 0.209 176 D C 0.895 177.228 176.300 0.056 0.000 1.292 176 D CA -0.545 53.507 54.000 0.086 0.000 0.869 176 D CB 1.265 42.095 40.800 0.050 0.000 1.663 176 D HN 0.125 nan 8.370 nan 0.000 0.557 177 R N 3.134 123.664 120.500 0.049 0.000 2.189 177 R HA 0.051 4.391 4.340 0.000 0.000 0.223 177 R C 1.478 177.791 176.300 0.023 0.000 1.092 177 R CA 0.594 56.714 56.100 0.034 0.000 0.989 177 R CB 0.218 30.536 30.300 0.030 0.000 0.876 177 R HN 0.551 nan 8.270 nan 0.000 0.457 178 I N 0.295 120.878 120.570 0.021 0.000 2.296 178 I HA -0.193 3.977 4.170 0.000 0.000 0.242 178 I C 2.267 178.388 176.117 0.007 0.000 1.087 178 I CA 0.738 62.046 61.300 0.013 0.000 1.393 178 I CB -0.170 37.837 38.000 0.013 0.000 1.093 178 I HN 0.002 nan 8.210 nan 0.000 0.421 179 K N 1.895 122.298 120.400 0.004 0.000 2.103 179 K HA -0.136 4.184 4.320 0.000 0.000 0.207 179 K C 1.936 178.529 176.600 -0.013 0.000 1.048 179 K CA 1.829 58.111 56.287 -0.008 0.000 0.930 179 K CB -0.485 32.005 32.500 -0.017 0.000 0.716 179 K HN 0.294 nan 8.250 nan 0.000 0.444 180 A N 0.812 123.628 122.820 -0.006 0.000 1.883 180 A HA -0.160 4.160 4.320 0.000 0.000 0.217 180 A C 2.114 179.697 177.584 -0.001 0.000 1.186 180 A CA 1.788 53.822 52.037 -0.005 0.000 0.624 180 A CB -0.876 18.129 19.000 0.008 0.000 0.822 180 A HN 0.392 nan 8.150 nan 0.000 0.444 181 L N 0.112 121.337 121.223 0.004 0.000 2.079 181 L HA -0.194 4.146 4.340 0.000 0.000 0.210 181 L C 1.523 178.393 176.870 0.000 0.000 1.081 181 L CA 2.601 57.443 54.840 0.004 0.000 0.752 181 L CB -0.686 41.377 42.059 0.007 0.000 0.896 181 L HN 0.380 nan 8.230 nan 0.000 0.433 182 D N -0.928 119.470 120.400 -0.003 0.000 2.162 182 D HA -0.059 4.581 4.640 0.000 0.000 0.203 182 D C 2.123 178.419 176.300 -0.007 0.000 0.967 182 D CA 1.519 55.516 54.000 -0.005 0.000 0.840 182 D CB -0.028 40.768 40.800 -0.007 0.000 0.972 182 D HN 0.336 nan 8.370 nan 0.000 0.482 183 V N 1.131 121.038 119.914 -0.011 0.000 3.380 183 V HA -0.001 4.119 4.120 0.000 0.000 0.268 183 V C 2.219 178.308 176.094 -0.008 0.000 1.168 183 V CA 0.992 63.284 62.300 -0.013 0.000 1.156 183 V CB -0.523 31.287 31.823 -0.021 0.000 0.785 183 V HN 0.100 nan 8.190 nan 0.000 0.487 184 A N 1.503 124.320 122.820 -0.004 0.000 1.835 184 A HA -0.119 4.201 4.320 0.000 0.000 0.213 184 A C 2.460 180.045 177.584 0.001 0.000 1.210 184 A CA 2.000 54.037 52.037 0.001 0.000 0.605 184 A CB -1.091 17.911 19.000 0.004 0.000 0.860 184 A HN 0.505 nan 8.150 nan 0.000 0.447 185 T N 0.025 114.579 114.554 0.000 0.000 2.803 185 T HA -0.179 4.171 4.350 0.000 0.000 0.269 185 T C 1.592 176.291 174.700 -0.002 0.000 1.052 185 T CA 1.554 63.654 62.100 0.000 0.000 1.136 185 T CB -0.744 68.125 68.868 0.001 0.000 0.864 185 T HN 0.580 nan 8.240 nan 0.000 0.467 186 N N 0.839 119.536 118.700 -0.004 0.000 2.084 186 N HA -0.076 4.664 4.740 0.000 0.000 0.190 186 N C 1.814 177.321 175.510 -0.005 0.000 1.030 186 N CA 1.230 54.277 53.050 -0.005 0.000 0.849 186 N CB -0.241 38.241 38.487 -0.008 0.000 1.012 186 N HN 0.217 nan 8.380 nan 0.000 0.423 187 V N 1.642 121.553 119.914 -0.005 0.000 2.515 187 V HA -0.133 3.987 4.120 0.000 0.000 0.250 187 V C 2.065 178.156 176.094 -0.005 0.000 1.058 187 V CA 1.149 63.446 62.300 -0.005 0.000 1.064 187 V CB -0.371 31.450 31.823 -0.003 0.000 0.675 187 V HN 0.299 nan 8.190 nan 0.000 0.461 188 L N -0.641 120.581 121.223 -0.003 0.000 2.376 188 L HA -0.113 4.227 4.340 0.000 0.000 0.219 188 L C 2.443 179.311 176.870 -0.003 0.000 1.133 188 L CA 1.053 55.892 54.840 -0.002 0.000 0.816 188 L CB -0.288 41.772 42.059 0.001 0.000 0.933 188 L HN 0.391 nan 8.230 nan 0.000 0.449 189 Q N -1.034 118.764 119.800 -0.004 0.000 2.226 189 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 189 Q C 2.236 178.232 176.000 -0.006 0.000 0.945 189 Q CA 0.395 56.195 55.803 -0.004 0.000 0.861 189 Q CB 0.186 28.922 28.738 -0.004 0.000 0.953 189 Q HN 0.261 nan 8.270 nan 0.000 0.490 190 R N 1.015 121.511 120.500 -0.007 0.000 2.073 190 R HA -0.010 4.330 4.340 0.000 0.000 0.234 190 R C 0.112 176.406 176.300 -0.009 0.000 1.134 190 R CA 1.019 57.114 56.100 -0.008 0.000 0.952 190 R CB -0.787 29.508 30.300 -0.009 0.000 0.850 190 R HN 0.194 nan 8.270 nan 0.000 0.433 191 N N 0.583 119.277 118.700 -0.011 0.000 2.716 191 N HA 0.221 4.961 4.740 0.000 0.000 0.253 191 N C -2.427 173.076 175.510 -0.012 0.000 1.170 191 N CA -1.066 51.976 53.050 -0.013 0.000 0.807 191 N CB 2.047 40.523 38.487 -0.018 0.000 1.183 191 N HN -0.101 nan 8.380 nan 0.000 0.524 192 P HA 0.072 nan 4.420 nan 0.000 0.249 192 P C 0.199 177.493 177.300 -0.010 0.000 1.229 192 P CA 0.410 63.506 63.100 -0.008 0.000 0.788 192 P CB 0.336 32.032 31.700 -0.006 0.000 1.072 193 N N -0.079 118.613 118.700 -0.013 0.000 2.434 193 N HA 0.043 4.783 4.740 0.000 0.000 0.196 193 N C 0.407 175.904 175.510 -0.020 0.000 1.183 193 N CA 0.009 53.049 53.050 -0.016 0.000 0.849 193 N CB -0.068 38.408 38.487 -0.018 0.000 0.992 193 N HN 0.288 nan 8.380 nan 0.000 0.460 194 I N 0.927 121.485 120.570 -0.019 0.000 2.588 194 I HA -0.035 4.135 4.170 0.000 0.000 0.283 194 I C 0.579 176.686 176.117 -0.016 0.000 1.119 194 I CA 0.071 61.357 61.300 -0.023 0.000 1.419 194 I CB 0.788 38.776 38.000 -0.019 0.000 1.394 194 I HN -0.170 nan 8.210 nan 0.000 0.562 195 K N 5.784 126.171 120.400 -0.022 0.000 2.373 195 K HA 0.529 4.849 4.320 0.000 0.000 0.200 195 K C -0.558 176.043 176.600 0.002 0.000 1.054 195 K CA 0.083 56.363 56.287 -0.012 0.000 1.065 195 K CB 1.073 33.559 32.500 -0.022 0.000 0.886 195 K HN 0.594 nan 8.250 nan 0.000 0.546 196 A N 0.590 123.414 122.820 0.007 0.000 2.599 196 A HA 0.653 4.973 4.320 0.000 0.000 0.294 196 A C -1.914 175.706 177.584 0.059 0.000 1.055 196 A CA -0.928 51.137 52.037 0.048 0.000 0.683 196 A CB 0.792 19.828 19.000 0.061 0.000 1.278 196 A HN 0.094 nan 8.150 nan 0.000 0.412 197 I N 0.245 120.880 120.570 0.108 0.000 2.534 197 I HA 0.462 4.632 4.170 0.000 0.000 0.286 197 I C -0.770 175.474 176.117 0.211 0.000 1.094 197 I CA -0.466 60.912 61.300 0.130 0.000 1.055 197 I CB 1.513 39.559 38.000 0.076 0.000 1.225 197 I HN 0.648 nan 8.210 nan 0.000 0.435 198 Y N 5.607 126.002 120.300 0.158 0.000 2.308 198 Y HA 0.682 5.232 4.550 0.000 0.000 0.329 198 Y C -0.411 175.563 175.900 0.124 0.000 1.111 198 Y CA -0.566 57.630 58.100 0.160 0.000 1.179 198 Y CB 0.982 39.567 38.460 0.207 0.000 1.201 198 Y HN 0.768 nan 8.280 nan 0.000 0.483 199 C N 4.841 123.849 119.300 -0.486 0.000 2.391 199 C HA 0.649 5.109 4.460 0.000 0.000 0.339 199 C C 1.242 175.764 174.990 -0.780 0.000 1.205 199 C CA -0.221 58.507 59.018 -0.484 0.000 1.937 199 C CB 0.713 28.320 27.740 -0.221 0.000 2.341 199 C HN 1.007 nan 8.230 nan 0.000 0.516 200 A N 2.133 124.747 122.820 -0.343 0.000 2.251 200 A HA 0.197 4.517 4.320 0.000 0.000 0.209 200 A C 0.612 178.225 177.584 0.049 0.000 1.187 200 A CA 0.659 52.620 52.037 -0.126 0.000 0.823 200 A CB -0.293 18.762 19.000 0.092 0.000 0.846 200 A HN 0.893 nan 8.150 nan 0.000 0.486 201 N N -1.657 117.052 118.700 0.015 0.000 2.591 201 N HA 0.120 4.860 4.740 0.000 0.000 0.263 201 N C -1.122 174.393 175.510 0.007 0.000 1.308 201 N CA -0.329 52.755 53.050 0.057 0.000 0.837 201 N CB 1.624 40.238 38.487 0.210 0.000 1.548 201 N HN -0.077 nan 8.380 nan 0.000 0.493 202 D N -0.048 120.351 120.400 -0.002 0.000 2.312 202 D HA 0.029 4.669 4.640 0.000 0.000 0.211 202 D C 1.268 177.575 176.300 0.012 0.000 0.964 202 D CA 1.315 55.313 54.000 -0.004 0.000 0.877 202 D CB 0.417 41.212 40.800 -0.009 0.000 0.924 202 D HN 0.466 nan 8.370 nan 0.000 0.515 203 T N -0.292 114.282 114.554 0.034 0.000 2.770 203 T HA -0.048 4.302 4.350 0.000 0.000 0.263 203 T C 1.984 176.715 174.700 0.053 0.000 1.039 203 T CA 0.757 62.887 62.100 0.050 0.000 1.142 203 T CB -0.045 68.870 68.868 0.079 0.000 0.868 203 T HN 0.160 nan 8.240 nan 0.000 0.435 204 M N 1.009 120.649 119.600 0.066 0.000 2.254 204 M HA 0.071 4.551 4.480 0.000 0.000 0.265 204 M C 2.794 179.103 176.300 0.015 0.000 1.066 204 M CA 1.053 56.378 55.300 0.042 0.000 1.123 204 M CB -0.472 32.153 32.600 0.041 0.000 1.388 204 M HN 0.270 nan 8.290 nan 0.000 0.425 205 A N 0.440 123.263 122.820 0.004 0.000 1.972 205 A HA -0.131 4.189 4.320 0.000 0.000 0.219 205 A C 2.069 179.658 177.584 0.008 0.000 1.169 205 A CA 1.513 53.546 52.037 -0.006 0.000 0.635 205 A CB -0.558 18.434 19.000 -0.014 0.000 0.810 205 A HN 0.497 nan 8.150 nan 0.000 0.446 206 M N -1.136 118.472 119.600 0.013 0.000 2.476 206 M HA 0.057 4.537 4.480 0.000 0.000 0.262 206 M C 2.089 178.399 176.300 0.015 0.000 1.111 206 M CA 0.875 56.184 55.300 0.015 0.000 1.127 206 M CB -0.041 32.568 32.600 0.014 0.000 1.376 206 M HN 0.449 nan 8.290 nan 0.000 0.465 207 G N -0.353 108.456 108.800 0.016 0.000 2.511 207 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 207 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 207 G C 1.388 176.295 174.900 0.012 0.000 1.133 207 G CA 0.352 45.461 45.100 0.015 0.000 0.792 207 G HN 0.291 nan 8.290 nan 0.000 0.539 208 V N 0.853 120.774 119.914 0.012 0.000 2.725 208 V HA 0.120 4.241 4.120 0.000 0.000 0.247 208 V C 2.978 179.082 176.094 0.017 0.000 1.058 208 V CA 1.454 63.762 62.300 0.013 0.000 1.080 208 V CB 0.083 31.913 31.823 0.012 0.000 0.713 208 V HN 0.390 nan 8.190 nan 0.000 0.465 209 A N -0.551 122.281 122.820 0.019 0.000 2.167 209 A HA -0.116 4.204 4.320 0.000 0.000 0.214 209 A C 2.048 179.643 177.584 0.018 0.000 1.151 209 A CA 1.211 53.262 52.037 0.022 0.000 0.735 209 A CB -0.227 18.788 19.000 0.024 0.000 0.802 209 A HN 0.489 nan 8.150 nan 0.000 0.467 210 Q N 0.093 119.902 119.800 0.015 0.000 2.096 210 Q HA 0.105 4.445 4.340 0.000 0.000 0.197 210 Q C 1.974 177.980 176.000 0.012 0.000 0.964 210 Q CA 1.792 57.603 55.803 0.013 0.000 0.838 210 Q CB -0.548 28.197 28.738 0.012 0.000 0.906 210 Q HN 0.503 nan 8.270 nan 0.000 0.444 211 A N -0.630 122.197 122.820 0.011 0.000 2.067 211 A HA -0.055 4.265 4.320 0.000 0.000 0.219 211 A C 2.013 179.604 177.584 0.011 0.000 1.158 211 A CA 1.459 53.502 52.037 0.009 0.000 0.661 211 A CB -0.322 18.683 19.000 0.008 0.000 0.801 211 A HN 0.258 nan 8.150 nan 0.000 0.452 212 V N -0.933 118.989 119.914 0.014 0.000 3.052 212 V HA -0.006 4.114 4.120 0.000 0.000 0.254 212 V C 2.728 178.831 176.094 0.014 0.000 1.100 212 V CA 1.218 63.527 62.300 0.016 0.000 1.112 212 V CB -0.440 31.395 31.823 0.021 0.000 0.738 212 V HN 0.558 nan 8.190 nan 0.000 0.469 213 A N 0.451 123.280 122.820 0.014 0.000 2.016 213 A HA -0.098 4.222 4.320 0.000 0.000 0.217 213 A C 2.030 179.619 177.584 0.010 0.000 1.162 213 A CA 1.258 53.302 52.037 0.012 0.000 0.662 213 A CB -0.406 18.601 19.000 0.012 0.000 0.812 213 A HN 0.558 nan 8.150 nan 0.000 0.450 214 N N 1.175 119.881 118.700 0.009 0.000 2.022 214 N HA -0.113 4.627 4.740 0.000 0.000 0.194 214 N C 1.795 177.309 175.510 0.006 0.000 1.057 214 N CA 1.948 55.002 53.050 0.007 0.000 0.849 214 N CB -0.792 37.698 38.487 0.006 0.000 1.044 214 N HN 0.392 nan 8.380 nan 0.000 0.424 215 A N 0.037 122.861 122.820 0.006 0.000 2.209 215 A HA 0.259 4.579 4.320 0.000 0.000 0.212 215 A C 1.437 179.024 177.584 0.006 0.000 1.158 215 A CA 1.062 53.102 52.037 0.005 0.000 0.742 215 A CB -0.846 18.157 19.000 0.005 0.000 0.790 215 A HN 0.464 nan 8.150 nan 0.000 0.472 216 G N -0.245 108.560 108.800 0.008 0.000 2.258 216 G HA2 -0.320 3.640 3.960 0.000 0.000 0.274 216 G HA3 -0.320 3.640 3.960 0.000 0.000 0.274 216 G C 0.594 175.500 174.900 0.009 0.000 1.021 216 G CA 0.822 45.927 45.100 0.009 0.000 0.798 216 G HN 0.607 nan 8.290 nan 0.000 0.507 217 K N 0.028 120.434 120.400 0.010 0.000 2.522 217 K HA 0.083 4.403 4.320 0.000 0.000 0.194 217 K C 0.838 177.447 176.600 0.015 0.000 1.026 217 K CA 0.232 56.526 56.287 0.011 0.000 1.119 217 K CB 0.180 32.686 32.500 0.010 0.000 0.856 217 K HN 0.355 nan 8.250 nan 0.000 0.513 218 T N 0.809 115.373 114.554 0.016 0.000 2.784 218 T HA 0.160 4.510 4.350 0.000 0.000 0.291 218 T C 1.157 175.870 174.700 0.021 0.000 0.942 218 T CA 0.905 63.017 62.100 0.021 0.000 1.161 218 T CB 0.929 69.809 68.868 0.020 0.000 0.885 218 T HN 0.611 nan 8.240 nan 0.000 0.534 219 G N 3.732 112.548 108.800 0.026 0.000 2.796 219 G HA2 -0.177 3.783 3.960 0.000 0.000 0.198 219 G HA3 -0.177 3.783 3.960 0.000 0.000 0.198 219 G C 1.060 175.974 174.900 0.023 0.000 1.062 219 G CA -0.024 45.091 45.100 0.025 0.000 0.752 219 G HN 0.575 nan 8.290 nan 0.000 0.487 220 K N 0.239 120.649 120.400 0.018 0.000 2.128 220 K HA 0.350 4.670 4.320 0.000 0.000 0.202 220 K C 0.856 177.466 176.600 0.016 0.000 1.050 220 K CA 1.009 57.303 56.287 0.013 0.000 0.966 220 K CB 0.413 32.917 32.500 0.008 0.000 0.759 220 K HN 0.258 nan 8.250 nan 0.000 0.454 221 V N 3.566 123.493 119.914 0.022 0.000 2.488 221 V HA 0.120 4.240 4.120 0.000 0.000 0.277 221 V C 0.042 176.167 176.094 0.052 0.000 1.046 221 V CA -0.197 62.121 62.300 0.030 0.000 0.986 221 V CB 0.881 32.719 31.823 0.026 0.000 0.989 221 V HN 0.174 nan 8.190 nan 0.000 0.475 222 L N 5.975 127.240 121.223 0.071 0.000 2.262 222 L HA 0.496 4.836 4.340 0.000 0.000 0.288 222 L C -0.433 176.523 176.870 0.143 0.000 1.035 222 L CA -0.479 54.432 54.840 0.119 0.000 0.820 222 L CB 1.583 43.716 42.059 0.124 0.000 1.204 222 L HN 0.390 nan 8.230 nan 0.000 0.424 223 V N 4.579 124.572 119.914 0.132 0.000 2.472 223 V HA 0.499 4.619 4.120 0.000 0.000 0.290 223 V C 0.156 176.334 176.094 0.141 0.000 1.037 223 V CA -0.565 61.806 62.300 0.118 0.000 0.908 223 V CB 2.248 34.111 31.823 0.067 0.000 0.985 223 V HN 0.427 nan 8.190 nan 0.000 0.454 224 V N 2.868 122.874 119.914 0.153 0.000 2.823 224 V HA 0.941 5.061 4.120 0.000 0.000 0.312 224 V C 0.474 176.601 176.094 0.056 0.000 1.072 224 V CA -0.148 62.247 62.300 0.158 0.000 0.937 224 V CB 1.882 33.909 31.823 0.340 0.000 1.013 224 V HN 1.018 nan 8.190 nan 0.000 0.430 225 G N 1.364 110.184 108.800 0.033 0.000 3.015 225 G HA2 0.797 4.757 3.960 0.000 0.000 0.281 225 G HA3 0.797 4.757 3.960 0.000 0.000 0.281 225 G C -1.034 173.878 174.900 0.021 0.000 1.386 225 G CA -0.537 44.545 45.100 -0.030 0.000 0.959 225 G HN 0.629 nan 8.290 nan 0.000 0.522 226 T N -0.451 114.102 114.554 -0.000 0.000 2.883 226 T HA 0.605 4.955 4.350 0.000 0.000 0.301 226 T C -0.394 174.308 174.700 0.004 0.000 1.158 226 T CA 0.000 62.122 62.100 0.036 0.000 1.007 226 T CB 2.176 71.082 68.868 0.065 0.000 1.186 226 T HN 0.626 nan 8.240 nan 0.000 0.499 227 D N 0.283 120.686 120.400 0.005 0.000 2.476 227 D HA -0.147 4.493 4.640 0.000 0.000 0.227 227 D C 0.901 177.206 176.300 0.009 0.000 1.160 227 D CA 1.875 55.868 54.000 -0.011 0.000 1.763 227 D CB -1.373 39.395 40.800 -0.053 0.000 1.373 227 D HN 1.440 nan 8.370 nan 0.000 0.624 228 G N 2.084 110.883 108.800 -0.000 0.000 2.368 228 G HA2 -0.207 3.753 3.960 0.000 0.000 0.290 228 G HA3 -0.207 3.753 3.960 0.000 0.000 0.290 228 G C 0.427 175.332 174.900 0.007 0.000 1.098 228 G CA 0.601 45.701 45.100 -0.000 0.000 1.073 228 G HN 0.896 nan 8.290 nan 0.000 0.511 229 I N -1.912 118.659 120.570 0.002 0.000 3.004 229 I HA 0.494 4.664 4.170 0.000 0.000 0.287 229 I C -0.897 175.224 176.117 0.007 0.000 1.144 229 I CA -2.224 59.080 61.300 0.006 0.000 1.353 229 I CB 0.871 38.871 38.000 0.001 0.000 1.417 229 I HN -0.033 nan 8.210 nan 0.000 0.602 230 P HA -0.071 nan 4.420 nan 0.000 0.225 230 P C 1.148 178.451 177.300 0.005 0.000 1.156 230 P CA 0.969 64.073 63.100 0.008 0.000 0.787 230 P CB 0.148 31.856 31.700 0.013 0.000 0.802 231 E N 0.600 120.803 120.200 0.006 0.000 2.001 231 E HA -0.153 4.197 4.350 0.000 0.000 0.193 231 E C 2.018 178.621 176.600 0.003 0.000 0.994 231 E CA 1.238 57.641 56.400 0.006 0.000 0.815 231 E CB -0.828 28.876 29.700 0.008 0.000 0.770 231 E HN 0.005 nan 8.360 nan 0.000 0.453 232 A N 1.090 123.912 122.820 0.002 0.000 1.986 232 A HA -0.252 4.068 4.320 0.000 0.000 0.220 232 A C 2.198 179.779 177.584 -0.005 0.000 1.171 232 A CA 1.877 53.914 52.037 0.000 0.000 0.640 232 A CB -0.722 18.277 19.000 -0.002 0.000 0.811 232 A HN 0.283 nan 8.150 nan 0.000 0.451 233 R N -0.382 120.114 120.500 -0.007 0.000 2.117 233 R HA -0.146 4.194 4.340 0.000 0.000 0.243 233 R C 2.120 178.414 176.300 -0.009 0.000 1.143 233 R CA 1.777 57.870 56.100 -0.012 0.000 0.968 233 R CB -0.238 30.055 30.300 -0.013 0.000 0.863 233 R HN 0.532 nan 8.270 nan 0.000 0.444 234 K N -0.074 120.324 120.400 -0.003 0.000 2.155 234 K HA -0.031 4.289 4.320 0.000 0.000 0.203 234 K C 2.089 178.690 176.600 0.001 0.000 1.052 234 K CA 1.091 57.377 56.287 -0.001 0.000 0.948 234 K CB 0.015 32.516 32.500 0.001 0.000 0.728 234 K HN 0.194 nan 8.250 nan 0.000 0.448 235 M N 0.471 120.072 119.600 0.002 0.000 2.132 235 M HA -0.146 4.335 4.480 0.000 0.000 0.263 235 M C 2.135 178.438 176.300 0.005 0.000 1.065 235 M CA 1.300 56.603 55.300 0.006 0.000 1.122 235 M CB -0.214 32.391 32.600 0.008 0.000 1.365 235 M HN -0.103 nan 8.290 nan 0.000 0.411 236 V N 0.424 120.337 119.914 -0.001 0.000 2.720 236 V HA -0.220 3.900 4.120 0.000 0.000 0.256 236 V C 1.898 177.992 176.094 0.000 0.000 1.082 236 V CA 1.629 63.928 62.300 -0.003 0.000 1.101 236 V CB -0.788 31.023 31.823 -0.020 0.000 0.693 236 V HN 0.483 nan 8.190 nan 0.000 0.479 237 E N 0.274 120.474 120.200 -0.001 0.000 2.152 237 E HA -0.061 4.289 4.350 0.000 0.000 0.192 237 E C 2.191 178.795 176.600 0.006 0.000 0.983 237 E CA 1.089 57.490 56.400 0.001 0.000 0.818 237 E CB -0.187 29.512 29.700 -0.001 0.000 0.758 237 E HN 0.599 nan 8.360 nan 0.000 0.467 238 A N -0.017 122.808 122.820 0.008 0.000 2.178 238 A HA 0.248 4.568 4.320 0.000 0.000 0.211 238 A C 1.700 179.293 177.584 0.015 0.000 1.157 238 A CA 0.859 52.902 52.037 0.011 0.000 0.780 238 A CB -0.066 18.939 19.000 0.009 0.000 0.828 238 A HN 0.326 nan 8.150 nan 0.000 0.476 239 G N -1.172 107.640 108.800 0.019 0.000 2.141 239 G HA2 -0.297 3.663 3.960 0.000 0.000 0.231 239 G HA3 -0.297 3.663 3.960 0.000 0.000 0.231 239 G C 0.663 175.581 174.900 0.028 0.000 0.984 239 G CA 0.607 45.724 45.100 0.027 0.000 0.660 239 G HN 0.549 nan 8.290 nan 0.000 0.525 240 Q N -1.074 118.740 119.800 0.024 0.000 2.250 240 Q HA 0.448 4.788 4.340 0.000 0.000 0.200 240 Q C 1.454 177.471 176.000 0.029 0.000 0.941 240 Q CA 0.762 56.579 55.803 0.024 0.000 0.872 240 Q CB 0.488 29.237 28.738 0.018 0.000 0.965 240 Q HN 0.626 nan 8.270 nan 0.000 0.480 241 M N -0.666 118.951 119.600 0.028 0.000 2.598 241 M HA 0.201 4.681 4.480 0.000 0.000 0.317 241 M C 0.140 176.467 176.300 0.045 0.000 1.179 241 M CA -0.167 55.154 55.300 0.035 0.000 0.936 241 M CB 1.982 34.594 32.600 0.022 0.000 1.713 241 M HN -0.061 nan 8.290 nan 0.000 0.460 242 T N 1.411 116.009 114.554 0.073 0.000 2.852 242 T HA 0.392 4.742 4.350 0.000 0.000 0.256 242 T C 0.101 174.813 174.700 0.021 0.000 1.038 242 T CA 0.773 62.941 62.100 0.112 0.000 1.141 242 T CB 0.068 69.068 68.868 0.220 0.000 0.869 242 T HN 0.750 nan 8.240 nan 0.000 0.439 243 A N -0.213 122.583 122.820 -0.040 0.000 2.567 243 A HA 0.624 4.944 4.320 0.000 0.000 0.291 243 A C -0.924 176.591 177.584 -0.115 0.000 1.048 243 A CA -0.598 51.333 52.037 -0.176 0.000 0.661 243 A CB 1.081 19.734 19.000 -0.577 0.000 1.288 243 A HN 0.059 nan 8.150 nan 0.000 0.424 244 T N -0.339 114.140 114.554 -0.124 0.000 2.923 244 T HA 0.551 4.901 4.350 0.000 0.000 0.311 244 T C -1.583 173.079 174.700 -0.063 0.000 1.183 244 T CA -0.218 61.849 62.100 -0.055 0.000 1.020 244 T CB 1.385 70.234 68.868 -0.032 0.000 1.165 244 T HN 1.332 nan 8.240 nan 0.000 0.482 245 V N 4.369 124.278 119.914 -0.009 0.000 2.284 245 V HA 0.644 4.764 4.120 0.000 0.000 0.260 245 V C 1.046 177.141 176.094 0.001 0.000 1.084 245 V CA -0.604 61.692 62.300 -0.007 0.000 0.894 245 V CB -0.215 31.631 31.823 0.039 0.000 1.119 245 V HN 1.073 nan 8.190 nan 0.000 0.484 246 A N 4.758 127.566 122.820 -0.020 0.000 2.296 246 A HA 0.606 4.926 4.320 0.000 0.000 0.264 246 A C 0.275 177.851 177.584 -0.013 0.000 1.097 246 A CA -0.272 51.759 52.037 -0.010 0.000 0.811 246 A CB 0.502 19.487 19.000 -0.024 0.000 1.072 246 A HN 0.756 nan 8.150 nan 0.000 0.495 247 Q N -0.453 119.352 119.800 0.007 0.000 2.293 247 Q HA 0.312 4.652 4.340 0.000 0.000 0.216 247 Q C -0.696 175.243 176.000 -0.102 0.000 1.003 247 Q CA -0.921 54.873 55.803 -0.016 0.000 0.995 247 Q CB 0.579 29.361 28.738 0.073 0.000 1.172 247 Q HN 0.660 nan 8.270 nan 0.000 0.518 248 N N 0.713 119.325 118.700 -0.146 0.000 3.044 248 N HA 0.225 4.965 4.740 0.000 0.000 0.254 248 N C -2.289 173.036 175.510 -0.308 0.000 1.253 248 N CA -2.094 50.834 53.050 -0.203 0.000 0.944 248 N CB 0.841 39.240 38.487 -0.146 0.000 1.217 248 N HN 0.251 nan 8.380 nan 0.000 0.498 249 P HA -0.144 nan 4.420 nan 0.000 0.215 249 P C 1.003 178.085 177.300 -0.363 0.000 1.157 249 P CA 1.383 64.085 63.100 -0.663 0.000 0.874 249 P CB 0.316 31.371 31.700 -1.076 0.000 0.790 250 A N -0.506 122.147 122.820 -0.279 0.000 1.902 250 A HA -0.242 4.078 4.320 0.000 0.000 0.217 250 A C 2.139 179.629 177.584 -0.157 0.000 1.181 250 A CA 2.292 54.217 52.037 -0.188 0.000 0.623 250 A CB -1.600 17.309 19.000 -0.151 0.000 0.818 250 A HN 0.143 nan 8.150 nan 0.000 0.443 251 D N -0.960 119.345 120.400 -0.158 0.000 2.317 251 D HA 0.055 4.696 4.640 0.000 0.000 0.211 251 D C 1.601 177.823 176.300 -0.130 0.000 0.966 251 D CA 0.466 54.389 54.000 -0.128 0.000 0.876 251 D CB -0.110 40.617 40.800 -0.121 0.000 0.927 251 D HN 0.500 nan 8.370 nan 0.000 0.519 252 I N -0.622 119.857 120.570 -0.151 0.000 2.400 252 I HA 0.027 4.197 4.170 0.000 0.000 0.248 252 I C 2.345 178.401 176.117 -0.101 0.000 1.109 252 I CA 0.861 62.080 61.300 -0.135 0.000 1.425 252 I CB -0.110 37.801 38.000 -0.148 0.000 1.094 252 I HN 0.063 nan 8.210 nan 0.000 0.425 253 G N 0.342 109.083 108.800 -0.098 0.000 2.403 253 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 253 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 253 G C 1.818 176.678 174.900 -0.067 0.000 1.154 253 G CA 0.741 45.807 45.100 -0.056 0.000 0.784 253 G HN 0.444 nan 8.290 nan 0.000 0.538 254 A N 0.335 123.106 122.820 -0.082 0.000 1.897 254 A HA 0.062 4.382 4.320 0.000 0.000 0.215 254 A C 2.480 180.016 177.584 -0.080 0.000 1.181 254 A CA 2.218 54.208 52.037 -0.079 0.000 0.620 254 A CB -0.778 18.175 19.000 -0.079 0.000 0.821 254 A HN 0.242 nan 8.150 nan 0.000 0.443 255 T N -0.210 114.294 114.554 -0.083 0.000 2.915 255 T HA -0.014 4.336 4.350 0.000 0.000 0.269 255 T C 1.846 176.503 174.700 -0.071 0.000 1.071 255 T CA 1.278 63.331 62.100 -0.079 0.000 1.132 255 T CB -0.356 68.456 68.868 -0.094 0.000 0.878 255 T HN 0.564 nan 8.240 nan 0.000 0.479 256 G N 1.048 109.807 108.800 -0.067 0.000 2.403 256 G HA2 -0.066 3.894 3.960 0.000 0.000 0.216 256 G HA3 -0.066 3.894 3.960 0.000 0.000 0.216 256 G C 1.470 176.332 174.900 -0.063 0.000 1.154 256 G CA 0.336 45.406 45.100 -0.049 0.000 0.784 256 G HN 0.419 nan 8.290 nan 0.000 0.538 257 L N 0.488 121.656 121.223 -0.093 0.000 2.109 257 L HA 0.201 4.541 4.340 0.000 0.000 0.207 257 L C 2.600 179.368 176.870 -0.169 0.000 1.086 257 L CA 1.972 56.711 54.840 -0.168 0.000 0.760 257 L CB -0.304 41.655 42.059 -0.166 0.000 0.910 257 L HN 0.170 nan 8.230 nan 0.000 0.437 258 K N -0.253 120.080 120.400 -0.111 0.000 2.026 258 K HA -0.114 4.206 4.320 0.000 0.000 0.208 258 K C 1.932 178.488 176.600 -0.073 0.000 1.048 258 K CA 1.839 58.071 56.287 -0.091 0.000 0.929 258 K CB -0.475 31.984 32.500 -0.068 0.000 0.713 258 K HN 0.399 nan 8.250 nan 0.000 0.439 259 L N 0.118 121.311 121.223 -0.049 0.000 2.201 259 L HA -0.036 4.304 4.340 0.000 0.000 0.212 259 L C 2.592 179.458 176.870 -0.005 0.000 1.105 259 L CA 1.054 55.885 54.840 -0.015 0.000 0.775 259 L CB -0.303 41.760 42.059 0.006 0.000 0.913 259 L HN 0.343 nan 8.230 nan 0.000 0.440 260 M N -0.654 118.925 119.600 -0.034 0.000 2.200 260 M HA -0.125 4.355 4.480 0.000 0.000 0.265 260 M C 2.011 178.285 176.300 -0.043 0.000 1.066 260 M CA 1.370 56.670 55.300 0.000 0.000 1.127 260 M CB 0.174 32.744 32.600 -0.050 0.000 1.379 260 M HN -0.005 nan 8.290 nan 0.000 0.420 261 V N 0.489 120.323 119.914 -0.133 0.000 2.548 261 V HA -0.218 3.902 4.120 0.000 0.000 0.249 261 V C 1.654 177.716 176.094 -0.053 0.000 1.055 261 V CA 1.638 63.897 62.300 -0.069 0.000 1.065 261 V CB -0.835 30.922 31.823 -0.110 0.000 0.681 261 V HN 0.444 nan 8.190 nan 0.000 0.462 262 D N 0.673 121.039 120.400 -0.057 0.000 2.144 262 D HA -0.070 4.570 4.640 0.000 0.000 0.200 262 D C 2.251 178.511 176.300 -0.066 0.000 0.978 262 D CA 1.538 55.511 54.000 -0.045 0.000 0.833 262 D CB -0.170 40.616 40.800 -0.023 0.000 0.961 262 D HN 0.428 nan 8.370 nan 0.000 0.470 263 A N 1.053 123.827 122.820 -0.077 0.000 1.930 263 A HA -0.176 4.144 4.320 0.000 0.000 0.217 263 A C 2.094 179.325 177.584 -0.589 0.000 1.175 263 A CA 1.267 53.229 52.037 -0.125 0.000 0.627 263 A CB -0.380 18.669 19.000 0.081 0.000 0.815 263 A HN 0.067 nan 8.150 nan 0.000 0.443 264 E N 0.435 120.183 120.200 -0.754 0.000 2.153 264 E HA -0.185 4.165 4.350 0.000 0.000 0.194 264 E C 1.806 178.183 176.600 -0.371 0.000 0.988 264 E CA 1.206 57.054 56.400 -0.918 0.000 0.811 264 E CB -0.180 29.315 29.700 -0.342 0.000 0.746 264 E HN 0.629 nan 8.360 nan 0.000 0.466 265 K N 0.255 120.543 120.400 -0.185 0.000 2.211 265 K HA -0.089 4.231 4.320 0.000 0.000 0.203 265 K C 2.275 178.843 176.600 -0.053 0.000 1.050 265 K CA 1.261 57.500 56.287 -0.080 0.000 0.945 265 K CB -0.084 32.387 32.500 -0.048 0.000 0.732 265 K HN 0.099 nan 8.250 nan 0.000 0.451 266 S N -0.580 115.083 115.700 -0.063 0.000 2.428 266 S HA -0.035 4.435 4.470 0.000 0.000 0.230 266 S C 1.521 176.143 174.600 0.036 0.000 1.014 266 S CA 1.022 59.223 58.200 0.001 0.000 0.957 266 S CB -0.089 63.128 63.200 0.029 0.000 0.784 266 S HN 0.429 nan 8.310 nan 0.000 0.499 267 G N 0.726 109.551 108.800 0.042 0.000 2.143 267 G HA2 -0.214 3.746 3.960 0.000 0.000 0.249 267 G HA3 -0.214 3.746 3.960 0.000 0.000 0.249 267 G C -0.186 174.827 174.900 0.188 0.000 0.981 267 G CA 0.310 45.484 45.100 0.124 0.000 0.665 267 G HN 0.708 nan 8.290 nan 0.000 0.528 268 K N -0.233 120.322 120.400 0.258 0.000 2.571 268 K HA 0.513 4.833 4.320 0.000 0.000 0.252 268 K C 0.220 176.962 176.600 0.237 0.000 0.956 268 K CA -0.633 55.753 56.287 0.164 0.000 0.822 268 K CB 2.900 35.456 32.500 0.093 0.000 1.286 268 K HN 0.647 nan 8.250 nan 0.000 0.439 269 V N 0.598 120.515 119.914 0.005 0.000 2.843 269 V HA 0.259 4.379 4.120 0.000 0.000 0.305 269 V C 0.822 177.000 176.094 0.140 0.000 1.065 269 V CA -0.785 61.490 62.300 -0.042 0.000 1.116 269 V CB 0.539 32.077 31.823 -0.476 0.000 0.968 269 V HN 0.838 nan 8.190 nan 0.000 0.487 270 I N 5.021 125.767 120.570 0.294 0.000 2.826 270 I HA 0.178 4.348 4.170 0.000 0.000 0.295 270 I C -1.803 174.567 176.117 0.422 0.000 1.213 270 I CA -1.070 60.422 61.300 0.321 0.000 1.436 270 I CB 0.946 39.131 38.000 0.308 0.000 1.348 270 I HN 0.649 nan 8.210 nan 0.000 0.570 271 P HA -0.016 nan 4.420 nan 0.000 0.269 271 P C 0.679 178.111 177.300 0.220 0.000 1.217 271 P CA -0.065 63.217 63.100 0.304 0.000 0.783 271 P CB 0.572 32.373 31.700 0.169 0.000 0.898 272 L N 1.272 122.570 121.223 0.125 0.000 2.012 272 L HA -0.217 4.123 4.340 0.000 0.000 0.210 272 L C 2.064 178.895 176.870 -0.065 0.000 1.073 272 L CA 2.046 56.802 54.840 -0.140 0.000 0.748 272 L CB -0.735 41.223 42.059 -0.169 0.000 0.891 272 L HN 0.564 nan 8.230 nan 0.000 0.431 273 D N -0.105 120.293 120.400 -0.002 0.000 2.178 273 D HA -0.207 4.433 4.640 0.000 0.000 0.202 273 D C 1.148 177.452 176.300 0.007 0.000 0.974 273 D CA 0.435 54.433 54.000 -0.002 0.000 0.841 273 D CB -0.076 40.733 40.800 0.015 0.000 0.953 273 D HN 0.175 nan 8.370 nan 0.000 0.478 274 K N 1.281 121.702 120.400 0.034 0.000 2.368 274 K HA 0.327 4.647 4.320 0.000 0.000 0.282 274 K C -0.407 176.215 176.600 0.037 0.000 1.035 274 K CA -0.372 55.943 56.287 0.047 0.000 0.973 274 K CB 1.115 33.664 32.500 0.081 0.000 0.957 274 K HN 0.074 nan 8.250 nan 0.000 0.474 275 A N 5.770 128.609 122.820 0.031 0.000 2.351 275 A HA 0.391 4.711 4.320 0.000 0.000 0.257 275 A C -2.240 175.377 177.584 0.055 0.000 1.087 275 A CA -1.383 50.669 52.037 0.025 0.000 0.798 275 A CB -0.144 18.862 19.000 0.011 0.000 1.033 275 A HN 0.661 nan 8.150 nan 0.000 0.488 276 P HA 0.148 nan 4.420 nan 0.000 0.272 276 P C -0.159 177.225 177.300 0.139 0.000 1.240 276 P CA -0.359 62.810 63.100 0.115 0.000 0.791 276 P CB 0.365 32.141 31.700 0.127 0.000 0.978 277 E N 0.023 120.317 120.200 0.156 0.000 2.425 277 E HA 0.101 4.451 4.350 0.000 0.000 0.258 277 E C -0.736 176.028 176.600 0.274 0.000 1.151 277 E CA 0.534 57.036 56.400 0.170 0.000 0.958 277 E CB 0.178 29.951 29.700 0.122 0.000 0.968 277 E HN 0.343 nan 8.360 nan 0.000 0.451 278 F N 1.738 121.713 119.950 0.041 0.000 3.050 278 F HA 0.192 4.719 4.527 0.000 0.000 0.382 278 F C -1.024 174.759 175.800 -0.029 0.000 1.246 278 F CA -0.902 57.112 58.000 0.024 0.000 1.217 278 F CB 0.434 39.462 39.000 0.046 0.000 1.795 278 F HN 0.015 nan 8.300 nan 0.000 0.622 279 K N 5.784 126.022 120.400 -0.270 0.000 2.234 279 K HA 0.503 4.823 4.320 0.000 0.000 0.282 279 K C -0.560 175.728 176.600 -0.520 0.000 1.039 279 K CA -0.382 55.722 56.287 -0.306 0.000 0.928 279 K CB 1.838 34.236 32.500 -0.170 0.000 1.039 279 K HN 0.610 nan 8.250 nan 0.000 0.470 280 L N 2.306 123.249 121.223 -0.467 0.000 2.322 280 L HA 0.443 4.783 4.340 0.000 0.000 0.279 280 L C -0.151 176.568 176.870 -0.251 0.000 1.036 280 L CA -1.281 53.306 54.840 -0.422 0.000 0.807 280 L CB 1.669 43.493 42.059 -0.392 0.000 1.226 280 L HN 0.127 nan 8.230 nan 0.000 0.433 281 V N 1.161 120.944 119.914 -0.218 0.000 2.435 281 V HA 0.193 4.313 4.120 0.000 0.000 0.290 281 V C -0.419 175.598 176.094 -0.128 0.000 1.030 281 V CA -0.735 61.469 62.300 -0.160 0.000 0.881 281 V CB 1.812 33.542 31.823 -0.156 0.000 0.983 281 V HN 0.636 nan 8.190 nan 0.000 0.445 282 D N 2.713 123.050 120.400 -0.105 0.000 2.458 282 D HA 0.231 4.871 4.640 0.000 0.000 0.243 282 D C 0.542 176.794 176.300 -0.079 0.000 1.146 282 D CA 0.470 54.420 54.000 -0.084 0.000 0.877 282 D CB 0.754 41.511 40.800 -0.071 0.000 1.176 282 D HN 0.750 nan 8.370 nan 0.000 0.461 283 S N 1.935 117.595 115.700 -0.066 0.000 2.585 283 S HA 0.356 4.826 4.470 0.000 0.000 0.273 283 S C 0.215 174.781 174.600 -0.057 0.000 1.339 283 S CA -0.752 57.413 58.200 -0.057 0.000 1.028 283 S CB 0.665 63.841 63.200 -0.041 0.000 0.906 283 S HN 0.365 nan 8.310 nan 0.000 0.528 284 I N 1.535 122.070 120.570 -0.058 0.000 2.412 284 I HA 0.321 4.491 4.170 0.000 0.000 0.296 284 I C -0.608 175.470 176.117 -0.065 0.000 0.987 284 I CA -0.904 60.359 61.300 -0.061 0.000 1.180 284 I CB 1.619 39.578 38.000 -0.067 0.000 1.340 284 I HN 0.529 nan 8.210 nan 0.000 0.455 285 L N 8.266 129.443 121.223 -0.076 0.000 2.259 285 L HA 0.384 4.724 4.340 0.000 0.000 0.288 285 L C -0.511 176.282 176.870 -0.129 0.000 1.051 285 L CA -0.221 54.548 54.840 -0.117 0.000 0.824 285 L CB 0.912 42.893 42.059 -0.130 0.000 1.206 285 L HN 0.280 nan 8.230 nan 0.000 0.429 286 V N 4.490 124.327 119.914 -0.129 0.000 2.432 286 V HA 0.600 4.720 4.120 0.000 0.000 0.271 286 V C 0.470 176.479 176.094 -0.143 0.000 1.046 286 V CA -0.057 62.180 62.300 -0.106 0.000 0.945 286 V CB 0.895 32.671 31.823 -0.078 0.000 0.992 286 V HN 0.908 nan 8.190 nan 0.000 0.471 287 T N 1.478 115.967 114.554 -0.109 0.000 2.883 287 T HA 0.497 4.847 4.350 0.000 0.000 0.296 287 T C -0.496 174.184 174.700 -0.033 0.000 1.117 287 T CA -0.760 61.284 62.100 -0.093 0.000 1.006 287 T CB 1.933 70.749 68.868 -0.086 0.000 1.191 287 T HN 0.554 nan 8.240 nan 0.000 0.508 288 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 288 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 288 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 288 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 288 Q HN 0.000 nan 8.270 nan 0.000 0.481