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 1bev_1_1 DATA FIRST_RESID 14 DATA SEQUENCE QAAGALVAGT STSTHSVATD STPALQAAET GATSTARDES MIETRTIVPT DATA SEQUENCE HGIHETSVES FFGRSSLVGM PLLATGTSIT HWRIDFREFV QLRAKMSWFT DATA SEQUENCE YMRFDVEFTI IATSSTGQNV TTEQHTTYQV MYVPPGAPVP SNQDSFQWQS DATA SEQUENCE GCNPSVFADT DGPPAQFSVP FMSSANAYST VYDGYARFMD TDPDRYGILP DATA SEQUENCE SNFLGFMYFR TLEDAAHQVR FRIYAKIKHT SCWIPRAPRQ APYKKRYNLV DATA SEQUENCE FSGDSDRICS NRASLTSY 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 14 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 14 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 15 A N 1.724 124.508 122.820 -0.059 0.000 2.317 15 A HA 0.851 5.171 4.320 0.000 0.000 0.327 15 A C 0.196 177.698 177.584 -0.137 0.000 1.178 15 A CA -0.171 51.816 52.037 -0.084 0.000 0.817 15 A CB 1.351 20.317 19.000 -0.057 0.000 1.189 15 A HN 0.984 nan 8.150 nan 0.000 0.489 16 A N 1.999 124.695 122.820 -0.207 0.000 3.003 16 A HA 0.507 4.827 4.320 0.000 0.000 0.301 16 A C 1.045 178.522 177.584 -0.178 0.000 1.280 16 A CA 0.337 52.170 52.037 -0.340 0.000 0.973 16 A CB -0.708 17.817 19.000 -0.790 0.000 1.110 16 A HN 1.378 nan 8.150 nan 0.000 0.590 17 G N -0.050 108.691 108.800 -0.098 0.000 3.440 17 G HA2 0.422 4.382 3.960 0.000 0.000 0.263 17 G HA3 0.422 4.382 3.960 0.000 0.000 0.263 17 G C 0.567 175.452 174.900 -0.025 0.000 1.236 17 G CA 0.557 45.627 45.100 -0.049 0.000 0.927 17 G HN 0.797 nan 8.290 nan 0.000 0.530 18 A N 0.323 123.131 122.820 -0.020 0.000 2.401 18 A HA 0.681 5.001 4.320 0.000 0.000 0.259 18 A C 0.095 177.686 177.584 0.011 0.000 1.103 18 A CA -0.112 51.923 52.037 -0.003 0.000 0.789 18 A CB 0.562 19.565 19.000 0.004 0.000 1.035 18 A HN 0.317 nan 8.150 nan 0.000 0.491 19 L N 2.239 123.466 121.223 0.007 0.000 2.332 19 L HA 0.487 4.827 4.340 0.000 0.000 0.269 19 L C 0.411 177.287 176.870 0.010 0.000 1.016 19 L CA -0.927 53.920 54.840 0.012 0.000 0.809 19 L CB 1.521 43.579 42.059 -0.002 0.000 1.280 19 L HN 0.505 nan 8.230 nan 0.000 0.447 20 V N 0.901 120.825 119.914 0.017 0.000 3.264 20 V HA 0.441 4.561 4.120 0.000 0.000 0.304 20 V C 0.593 176.678 176.094 -0.014 0.000 1.086 20 V CA -0.324 61.983 62.300 0.012 0.000 1.090 20 V CB 1.766 33.616 31.823 0.045 0.000 1.112 20 V HN 0.904 nan 8.190 nan 0.000 0.472 21 A N 2.503 125.314 122.820 -0.015 0.000 2.313 21 A HA 0.720 5.040 4.320 0.000 0.000 0.261 21 A C 0.448 178.007 177.584 -0.042 0.000 1.090 21 A CA 0.320 52.343 52.037 -0.024 0.000 0.807 21 A CB 0.334 19.325 19.000 -0.016 0.000 1.055 21 A HN 1.214 nan 8.150 nan 0.000 0.492 22 G N -1.121 107.655 108.800 -0.041 0.000 2.753 22 G HA2 0.589 4.549 3.960 0.000 0.000 0.285 22 G HA3 0.589 4.549 3.960 0.000 0.000 0.285 22 G C -0.688 174.190 174.900 -0.037 0.000 1.344 22 G CA -0.293 44.776 45.100 -0.051 0.000 1.050 22 G HN 0.799 nan 8.290 nan 0.000 0.532 23 T N 0.181 114.712 114.554 -0.037 0.000 2.848 23 T HA 0.606 4.956 4.350 0.000 0.000 0.285 23 T C -0.058 174.628 174.700 -0.024 0.000 0.995 23 T CA -0.490 61.594 62.100 -0.027 0.000 0.970 23 T CB 1.474 70.327 68.868 -0.024 0.000 0.976 23 T HN 0.824 nan 8.240 nan 0.000 0.441 24 S N 1.589 117.277 115.700 -0.019 0.000 2.621 24 S HA 0.672 5.142 4.470 0.000 0.000 0.302 24 S C 0.082 174.673 174.600 -0.016 0.000 1.093 24 S CA -0.918 57.271 58.200 -0.018 0.000 1.017 24 S CB 0.932 64.122 63.200 -0.018 0.000 1.077 24 S HN 0.577 nan 8.310 nan 0.000 0.517 25 T N 2.627 117.171 114.554 -0.017 0.000 2.932 25 T HA 0.380 4.730 4.350 0.000 0.000 0.312 25 T C 0.135 174.823 174.700 -0.019 0.000 1.071 25 T CA -0.067 62.024 62.100 -0.016 0.000 1.128 25 T CB 0.380 69.239 68.868 -0.016 0.000 0.984 25 T HN 0.632 nan 8.240 nan 0.000 0.549 26 S N 0.564 116.254 115.700 -0.018 0.000 2.634 26 S HA 0.806 5.276 4.470 0.000 0.000 0.296 26 S C -0.017 174.564 174.600 -0.032 0.000 1.104 26 S CA -0.960 57.226 58.200 -0.024 0.000 0.920 26 S CB 2.060 65.253 63.200 -0.013 0.000 1.111 26 S HN 0.896 nan 8.310 nan 0.000 0.493 27 T N -0.441 114.077 114.554 -0.061 0.000 2.742 27 T HA 0.543 4.893 4.350 0.000 0.000 0.282 27 T C -0.824 173.825 174.700 -0.086 0.000 1.025 27 T CA -1.037 60.997 62.100 -0.109 0.000 1.020 27 T CB 0.125 68.839 68.868 -0.258 0.000 1.317 27 T HN 0.795 nan 8.240 nan 0.000 0.538 28 H N -0.483 118.587 119.070 -0.000 0.000 2.848 28 H HA 0.605 5.161 4.556 0.000 0.000 0.341 28 H C 0.056 175.384 175.328 0.000 0.000 1.060 28 H CA -0.494 55.554 56.048 -0.000 0.000 1.444 28 H CB 0.346 30.108 29.762 0.000 0.000 1.446 28 H HN 0.571 nan 8.280 nan 0.000 0.583 29 S N 2.318 118.082 115.700 0.106 0.000 2.472 29 S HA 0.513 4.983 4.470 0.000 0.000 0.303 29 S C -0.940 173.706 174.600 0.078 0.000 1.099 29 S CA -0.823 57.412 58.200 0.058 0.000 1.077 29 S CB 0.809 64.026 63.200 0.028 0.000 1.031 29 S HN 0.555 nan 8.310 nan 0.000 0.487 30 V N 3.869 123.821 119.914 0.064 0.000 2.666 30 V HA 0.570 4.690 4.120 0.000 0.000 0.261 30 V C -0.107 176.007 176.094 0.033 0.000 0.892 30 V CA -0.360 61.970 62.300 0.051 0.000 0.937 30 V CB 0.464 32.324 31.823 0.061 0.000 1.063 30 V HN 1.002 nan 8.190 nan 0.000 0.494 31 A N 1.177 124.011 122.820 0.024 0.000 2.318 31 A HA 0.741 5.061 4.320 0.000 0.000 0.324 31 A C 0.612 178.204 177.584 0.013 0.000 1.170 31 A CA -0.381 51.666 52.037 0.016 0.000 0.810 31 A CB 1.018 20.025 19.000 0.012 0.000 1.198 31 A HN 0.566 nan 8.150 nan 0.000 0.484 32 T N -0.014 114.547 114.554 0.011 0.000 3.240 32 T HA 0.369 4.719 4.350 0.000 0.000 0.248 32 T C 0.042 174.746 174.700 0.007 0.000 0.929 32 T CA 0.459 62.564 62.100 0.009 0.000 0.939 32 T CB -0.725 68.147 68.868 0.008 0.000 1.114 32 T HN 0.833 nan 8.240 nan 0.000 0.558 33 D N -1.569 118.835 120.400 0.007 0.000 2.151 33 D HA 0.037 4.677 4.640 0.000 0.000 0.260 33 D C 0.409 176.712 176.300 0.006 0.000 1.358 33 D CA -0.349 53.654 54.000 0.006 0.000 1.309 33 D CB -0.192 40.611 40.800 0.005 0.000 2.149 33 D HN 0.131 nan 8.370 nan 0.000 0.379 34 S N 0.437 116.140 115.700 0.006 0.000 2.405 34 S HA 0.490 4.960 4.470 0.000 0.000 0.291 34 S C -0.313 174.291 174.600 0.006 0.000 1.137 34 S CA 0.065 58.268 58.200 0.005 0.000 1.061 34 S CB -0.213 62.990 63.200 0.004 0.000 1.001 34 S HN 0.416 nan 8.310 nan 0.000 0.507 35 T N 3.517 118.074 114.554 0.006 0.000 3.317 35 T HA 0.410 4.760 4.350 0.000 0.000 0.361 35 T C -1.694 173.009 174.700 0.006 0.000 1.499 35 T CA -1.149 60.955 62.100 0.007 0.000 1.529 35 T CB 1.203 70.075 68.868 0.007 0.000 0.997 35 T HN 0.422 nan 8.240 nan 0.000 0.624 36 P HA 0.072 nan 4.420 nan 0.000 0.223 36 P C 1.610 178.913 177.300 0.006 0.000 1.151 36 P CA 0.489 63.592 63.100 0.006 0.000 0.787 36 P CB 0.023 31.726 31.700 0.005 0.000 0.788 37 A N 0.224 123.048 122.820 0.007 0.000 1.969 37 A HA -0.026 4.294 4.320 0.000 0.000 0.218 37 A C 1.494 179.083 177.584 0.007 0.000 1.169 37 A CA 0.567 52.608 52.037 0.007 0.000 0.635 37 A CB -1.033 17.972 19.000 0.008 0.000 0.810 37 A HN 0.191 nan 8.150 nan 0.000 0.445 38 L N 1.525 122.752 121.223 0.007 0.000 2.315 38 L HA 0.207 4.547 4.340 0.000 0.000 0.283 38 L C 0.014 176.888 176.870 0.007 0.000 1.089 38 L CA -0.469 54.375 54.840 0.007 0.000 0.833 38 L CB 0.750 42.813 42.059 0.006 0.000 1.170 38 L HN 0.412 nan 8.230 nan 0.000 0.442 39 Q N 2.669 122.473 119.800 0.007 0.000 2.712 39 Q HA 0.792 5.132 4.340 0.000 0.000 0.267 39 Q C -0.794 175.210 176.000 0.007 0.000 1.062 39 Q CA -0.872 54.936 55.803 0.007 0.000 0.888 39 Q CB 2.388 31.131 28.738 0.007 0.000 1.374 39 Q HN 0.604 nan 8.270 nan 0.000 0.498 40 A N -0.178 122.647 122.820 0.007 0.000 2.768 40 A HA 0.569 4.889 4.320 0.000 0.000 0.298 40 A C 0.184 177.773 177.584 0.008 0.000 1.159 40 A CA 0.086 52.128 52.037 0.007 0.000 0.783 40 A CB 0.220 19.225 19.000 0.007 0.000 1.333 40 A HN 0.626 nan 8.150 nan 0.000 0.412 41 A N 1.121 123.945 122.820 0.008 0.000 2.172 41 A HA 0.017 4.337 4.320 0.000 0.000 0.216 41 A C 1.457 179.046 177.584 0.009 0.000 1.154 41 A CA 1.781 53.823 52.037 0.008 0.000 0.701 41 A CB -0.224 18.780 19.000 0.007 0.000 0.789 41 A HN 0.757 nan 8.150 nan 0.000 0.465 42 E N -0.296 119.909 120.200 0.008 0.000 2.204 42 E HA -0.143 4.207 4.350 0.000 0.000 0.195 42 E C 2.147 178.753 176.600 0.010 0.000 0.990 42 E CA 1.647 58.052 56.400 0.009 0.000 0.821 42 E CB -0.478 29.227 29.700 0.008 0.000 0.750 42 E HN 0.828 nan 8.360 nan 0.000 0.477 43 T N -3.346 111.214 114.554 0.010 0.000 3.007 43 T HA -0.009 4.341 4.350 0.000 0.000 0.270 43 T C 1.764 176.472 174.700 0.014 0.000 1.107 43 T CA 0.842 62.949 62.100 0.012 0.000 1.118 43 T CB -0.170 68.705 68.868 0.012 0.000 0.889 43 T HN 0.309 nan 8.240 nan 0.000 0.506 44 G N 0.934 109.742 108.800 0.013 0.000 2.176 44 G HA2 -0.010 3.950 3.960 0.000 0.000 0.253 44 G HA3 -0.010 3.950 3.960 0.000 0.000 0.253 44 G C 0.210 175.120 174.900 0.016 0.000 0.979 44 G CA -0.057 45.052 45.100 0.015 0.000 0.641 44 G HN 1.233 nan 8.290 nan 0.000 0.530 45 A N 0.154 122.983 122.820 0.015 0.000 2.304 45 A HA 0.789 5.109 4.320 0.000 0.000 0.301 45 A C 0.661 178.252 177.584 0.013 0.000 1.132 45 A CA 0.745 52.791 52.037 0.015 0.000 0.819 45 A CB 0.677 19.686 19.000 0.014 0.000 1.094 45 A HN 0.638 nan 8.150 nan 0.000 0.492 46 T N 1.275 115.837 114.554 0.013 0.000 2.899 46 T HA 0.303 4.653 4.350 0.000 0.000 0.295 46 T C 0.894 175.600 174.700 0.010 0.000 1.033 46 T CA 0.137 62.244 62.100 0.011 0.000 1.084 46 T CB 0.827 69.703 68.868 0.012 0.000 0.979 46 T HN 0.846 nan 8.240 nan 0.000 0.532 47 S N 0.728 116.433 115.700 0.008 0.000 2.561 47 S HA -0.035 4.435 4.470 0.000 0.000 0.294 47 S C 1.365 175.969 174.600 0.007 0.000 1.294 47 S CA 0.054 58.259 58.200 0.007 0.000 1.055 47 S CB 0.292 63.496 63.200 0.007 0.000 0.819 47 S HN 0.764 nan 8.310 nan 0.000 0.503 48 T N 3.720 118.278 114.554 0.007 0.000 3.044 48 T HA 0.342 4.692 4.350 0.000 0.000 0.250 48 T C 0.583 175.286 174.700 0.005 0.000 1.081 48 T CA 0.438 62.541 62.100 0.006 0.000 1.040 48 T CB -0.258 68.614 68.868 0.006 0.000 0.962 48 T HN 0.799 nan 8.240 nan 0.000 0.506 49 A N 2.586 125.409 122.820 0.005 0.000 2.488 49 A HA 0.498 4.818 4.320 0.000 0.000 0.249 49 A C 0.436 178.022 177.584 0.003 0.000 1.083 49 A CA -0.303 51.737 52.037 0.004 0.000 0.768 49 A CB 0.116 19.119 19.000 0.005 0.000 1.017 49 A HN 0.641 nan 8.150 nan 0.000 0.496 50 R N 1.835 122.336 120.500 0.002 0.000 2.787 50 R HA 0.517 4.857 4.340 0.000 0.000 0.271 50 R C -0.631 175.670 176.300 0.001 0.000 0.993 50 R CA -0.658 55.443 56.100 0.001 0.000 0.993 50 R CB 0.661 30.960 30.300 -0.001 0.000 1.155 50 R HN 0.526 nan 8.270 nan 0.000 0.486 51 D N 1.263 121.664 120.400 0.000 0.000 2.126 51 D HA -0.229 4.411 4.640 0.000 0.000 0.190 51 D C 1.107 177.407 176.300 0.001 0.000 1.001 51 D CA 2.008 56.009 54.000 0.001 0.000 0.841 51 D CB -0.013 40.787 40.800 -0.000 0.000 0.949 51 D HN 0.695 nan 8.370 nan 0.000 0.446 52 E N -0.097 120.102 120.200 -0.002 0.000 2.171 52 E HA -0.156 4.194 4.350 0.000 0.000 0.197 52 E C 1.946 178.545 176.600 -0.002 0.000 0.997 52 E CA 1.510 57.908 56.400 -0.004 0.000 0.810 52 E CB -0.149 29.547 29.700 -0.008 0.000 0.738 52 E HN 0.367 nan 8.360 nan 0.000 0.467 53 S N -0.976 114.724 115.700 0.000 0.000 2.558 53 S HA 0.082 4.552 4.470 0.000 0.000 0.217 53 S C 1.519 176.123 174.600 0.006 0.000 0.975 53 S CA 0.246 58.447 58.200 0.002 0.000 0.912 53 S CB 0.265 63.466 63.200 0.001 0.000 0.776 53 S HN 0.057 nan 8.310 nan 0.000 0.526 54 M N 1.201 120.805 119.600 0.007 0.000 2.571 54 M HA 0.515 4.995 4.480 0.000 0.000 0.259 54 M C 0.541 176.849 176.300 0.013 0.000 1.205 54 M CA 0.309 55.615 55.300 0.010 0.000 1.138 54 M CB -0.331 32.275 32.600 0.009 0.000 1.329 54 M HN 0.516 nan 8.290 nan 0.000 0.503 55 I N -2.666 117.912 120.570 0.013 0.000 3.102 55 I HA 0.447 4.617 4.170 0.000 0.000 0.310 55 I C -0.959 175.168 176.117 0.016 0.000 1.246 55 I CA -0.939 60.371 61.300 0.016 0.000 0.979 55 I CB 2.186 40.194 38.000 0.013 0.000 1.267 55 I HN -0.116 nan 8.210 nan 0.000 0.451 56 E N 2.253 122.466 120.200 0.023 0.000 2.217 56 E HA 0.241 4.591 4.350 0.000 0.000 0.279 56 E C -0.636 175.971 176.600 0.012 0.000 1.068 56 E CA -0.059 56.353 56.400 0.021 0.000 0.882 56 E CB 1.223 30.946 29.700 0.037 0.000 1.039 56 E HN 0.550 nan 8.360 nan 0.000 0.418 57 T N 2.389 116.946 114.554 0.005 0.000 2.945 57 T HA 0.439 4.789 4.350 0.000 0.000 0.286 57 T C -0.146 174.553 174.700 -0.002 0.000 1.025 57 T CA -0.789 61.311 62.100 0.001 0.000 1.039 57 T CB 0.809 69.675 68.868 -0.002 0.000 1.068 57 T HN 0.533 nan 8.240 nan 0.000 0.497 58 R N 0.887 121.385 120.500 -0.004 0.000 2.719 58 R HA 0.698 5.038 4.340 0.000 0.000 0.233 58 R C -0.657 175.636 176.300 -0.011 0.000 1.257 58 R CA -0.784 55.313 56.100 -0.006 0.000 1.109 58 R CB 0.079 30.376 30.300 -0.004 0.000 1.447 58 R HN 0.425 nan 8.270 nan 0.000 0.537 59 T N 0.925 115.471 114.554 -0.013 0.000 2.806 59 T HA 0.450 4.800 4.350 0.000 0.000 0.290 59 T C -0.451 174.236 174.700 -0.023 0.000 0.966 59 T CA -0.233 61.856 62.100 -0.018 0.000 1.060 59 T CB 0.424 69.282 68.868 -0.018 0.000 0.927 59 T HN 0.309 nan 8.240 nan 0.000 0.485 60 I N 3.335 123.886 120.570 -0.031 0.000 2.447 60 I HA 0.292 4.462 4.170 0.000 0.000 0.287 60 I C -0.364 175.718 176.117 -0.057 0.000 1.023 60 I CA -0.653 60.620 61.300 -0.045 0.000 1.083 60 I CB 1.994 39.963 38.000 -0.052 0.000 1.245 60 I HN 0.328 nan 8.210 nan 0.000 0.434 61 V N 8.552 128.430 119.914 -0.059 0.000 2.488 61 V HA 0.231 4.351 4.120 0.000 0.000 0.277 61 V C -1.984 174.051 176.094 -0.098 0.000 1.046 61 V CA -1.471 60.792 62.300 -0.062 0.000 0.986 61 V CB 0.526 32.321 31.823 -0.046 0.000 0.989 61 V HN 0.577 nan 8.190 nan 0.000 0.475 62 P HA 0.048 nan 4.420 nan 0.000 0.260 62 P C 0.552 177.778 177.300 -0.123 0.000 1.185 62 P CA 0.533 63.558 63.100 -0.124 0.000 0.763 62 P CB 0.522 32.179 31.700 -0.072 0.000 0.776 63 T N 0.874 115.300 114.554 -0.213 0.000 3.041 63 T HA 0.091 4.441 4.350 0.000 0.000 0.276 63 T C 0.120 174.851 174.700 0.051 0.000 0.948 63 T CA 0.023 62.064 62.100 -0.098 0.000 0.885 63 T CB -0.250 68.568 68.868 -0.083 0.000 1.175 63 T HN 0.388 nan 8.240 nan 0.000 0.529 64 H N 0.391 119.458 119.070 -0.006 0.000 2.473 64 H HA 0.606 5.162 4.556 0.000 0.000 0.327 64 H C 0.750 176.076 175.328 -0.003 0.000 1.105 64 H CA -1.004 55.040 56.048 -0.005 0.000 1.280 64 H CB 1.546 31.303 29.762 -0.008 0.000 1.450 64 H HN 0.344 nan 8.280 nan 0.000 0.492 65 G N 1.255 110.134 108.800 0.131 0.000 2.477 65 G HA2 0.385 4.345 3.960 0.000 0.000 0.304 65 G HA3 0.385 4.345 3.960 0.000 0.000 0.304 65 G C 0.639 175.578 174.900 0.065 0.000 1.175 65 G CA -0.704 44.443 45.100 0.077 0.000 0.907 65 G HN 0.855 nan 8.290 nan 0.000 0.509 66 I N -2.313 118.295 120.570 0.062 0.000 4.050 66 I HA 0.333 4.503 4.170 0.000 0.000 0.327 66 I C 1.251 177.409 176.117 0.069 0.000 1.473 66 I CA -0.270 61.056 61.300 0.044 0.000 1.124 66 I CB 0.292 38.308 38.000 0.027 0.000 1.129 66 I HN 0.511 nan 8.210 nan 0.000 0.428 67 H N 2.221 121.281 119.070 -0.016 0.000 2.423 67 H HA 0.011 4.567 4.556 0.000 0.000 0.297 67 H C 1.712 177.028 175.328 -0.020 0.000 1.075 67 H CA 1.844 57.882 56.048 -0.017 0.000 1.342 67 H CB 0.221 29.977 29.762 -0.011 0.000 1.395 67 H HN 0.450 nan 8.280 nan 0.000 0.530 68 E N -0.771 119.382 120.200 -0.080 0.000 2.472 68 E HA -0.068 4.282 4.350 0.000 0.000 0.200 68 E C 0.766 177.289 176.600 -0.130 0.000 1.046 68 E CA 1.193 57.513 56.400 -0.135 0.000 0.871 68 E CB 0.198 29.856 29.700 -0.070 0.000 0.806 68 E HN 0.622 nan 8.360 nan 0.000 0.533 69 T N -1.848 112.628 114.554 -0.130 0.000 3.085 69 T HA 0.063 4.413 4.350 0.000 0.000 0.264 69 T C 0.780 175.382 174.700 -0.165 0.000 1.019 69 T CA -0.349 61.655 62.100 -0.160 0.000 0.910 69 T CB 0.253 69.024 68.868 -0.162 0.000 1.059 69 T HN -0.004 nan 8.240 nan 0.000 0.542 70 S N 0.808 116.418 115.700 -0.150 0.000 2.576 70 S HA 0.321 4.791 4.470 0.000 0.000 0.276 70 S C 1.478 176.033 174.600 -0.075 0.000 1.339 70 S CA -0.715 57.422 58.200 -0.104 0.000 1.039 70 S CB 1.254 64.401 63.200 -0.090 0.000 0.902 70 S HN -0.004 nan 8.310 nan 0.000 0.516 71 V N 1.890 121.783 119.914 -0.034 0.000 2.380 71 V HA -0.197 3.923 4.120 0.000 0.000 0.251 71 V C 2.786 178.966 176.094 0.144 0.000 1.063 71 V CA 2.595 64.927 62.300 0.055 0.000 1.055 71 V CB -1.123 30.674 31.823 -0.043 0.000 0.657 71 V HN 1.030 nan 8.190 nan 0.000 0.455 72 E N -0.175 120.058 120.200 0.055 0.000 2.047 72 E HA -0.190 4.160 4.350 0.000 0.000 0.191 72 E C 2.459 179.060 176.600 0.002 0.000 0.987 72 E CA 1.607 58.042 56.400 0.059 0.000 0.799 72 E CB -0.449 29.288 29.700 0.062 0.000 0.752 72 E HN 0.477 nan 8.360 nan 0.000 0.449 73 S N -1.147 114.484 115.700 -0.114 0.000 2.382 73 S HA -0.143 4.327 4.470 0.000 0.000 0.228 73 S C 1.780 176.318 174.600 -0.104 0.000 1.027 73 S CA 1.039 59.136 58.200 -0.170 0.000 0.991 73 S CB -0.555 62.427 63.200 -0.363 0.000 0.823 73 S HN 0.423 nan 8.310 nan 0.000 0.469 74 F N 1.147 120.938 119.950 -0.265 0.000 2.095 74 F HA 0.013 4.540 4.527 0.000 0.000 0.298 74 F C 1.423 176.951 175.800 -0.454 0.000 1.104 74 F CA 1.519 59.278 58.000 -0.402 0.000 1.232 74 F CB -0.455 38.211 39.000 -0.555 0.000 0.987 74 F HN 0.294 nan 8.300 nan 0.000 0.475 75 F N -0.201 119.673 119.950 -0.127 0.000 2.619 75 F HA 0.280 4.807 4.527 0.000 0.000 0.293 75 F C 2.251 177.905 175.800 -0.243 0.000 1.119 75 F CA 0.535 58.388 58.000 -0.245 0.000 1.445 75 F CB -1.039 37.864 39.000 -0.162 0.000 1.119 75 F HN -0.086 nan 8.300 nan 0.000 0.573 76 G N 2.177 110.957 108.800 -0.034 0.000 3.266 76 G HA2 0.165 4.125 3.960 0.000 0.000 0.238 76 G HA3 0.165 4.125 3.960 0.000 0.000 0.238 76 G C 0.221 175.051 174.900 -0.117 0.000 1.076 76 G CA -0.254 44.798 45.100 -0.081 0.000 1.804 76 G HN 0.354 nan 8.290 nan 0.000 0.600 77 R N -1.676 118.737 120.500 -0.145 0.000 2.604 77 R HA 0.498 4.838 4.340 0.000 0.000 0.270 77 R C -0.786 175.418 176.300 -0.160 0.000 1.052 77 R CA -0.761 55.250 56.100 -0.148 0.000 0.902 77 R CB 0.687 30.896 30.300 -0.152 0.000 1.233 77 R HN -0.027 nan 8.270 nan 0.000 0.455 78 S N 1.276 116.887 115.700 -0.148 0.000 2.562 78 S HA 0.300 4.770 4.470 0.000 0.000 0.281 78 S C -0.366 174.187 174.600 -0.079 0.000 1.333 78 S CA -0.233 57.891 58.200 -0.127 0.000 1.052 78 S CB 0.963 64.091 63.200 -0.120 0.000 0.884 78 S HN 0.570 nan 8.310 nan 0.000 0.506 79 S N 1.819 117.485 115.700 -0.057 0.000 2.569 79 S HA 0.411 4.881 4.470 0.000 0.000 0.280 79 S C -0.761 173.767 174.600 -0.120 0.000 1.111 79 S CA -0.796 57.373 58.200 -0.052 0.000 0.887 79 S CB 1.043 64.153 63.200 -0.150 0.000 1.095 79 S HN 0.637 nan 8.310 nan 0.000 0.476 80 L N 3.408 124.469 121.223 -0.270 0.000 2.462 80 L HA 0.202 4.542 4.340 0.000 0.000 0.272 80 L C 0.681 177.162 176.870 -0.648 0.000 1.166 80 L CA 0.266 54.644 54.840 -0.770 0.000 0.880 80 L CB 0.875 42.397 42.059 -0.896 0.000 1.142 80 L HN 0.785 nan 8.230 nan 0.000 0.473 81 V N 1.072 120.657 119.914 -0.547 0.000 3.497 81 V HA 0.540 4.660 4.120 0.000 0.000 0.272 81 V C 0.426 176.622 176.094 0.171 0.000 1.474 81 V CA 0.429 62.697 62.300 -0.052 0.000 1.025 81 V CB 0.470 32.337 31.823 0.074 0.000 0.820 81 V HN 0.756 nan 8.190 nan 0.000 0.437 82 G N -0.056 108.499 108.800 -0.408 0.000 2.704 82 G HA2 0.641 4.601 3.960 0.000 0.000 0.293 82 G HA3 0.641 4.601 3.960 0.000 0.000 0.293 82 G C -1.189 173.425 174.900 -0.476 0.000 1.421 82 G CA -0.341 44.450 45.100 -0.515 0.000 0.870 82 G HN 0.200 nan 8.290 nan 0.000 0.492 83 M N 2.083 121.558 119.600 -0.208 0.000 4.816 83 M HA 0.252 4.732 4.480 0.000 0.000 0.560 83 M C -2.695 173.535 176.300 -0.117 0.000 2.256 83 M CA -1.034 54.155 55.300 -0.186 0.000 0.410 83 M CB 1.422 33.981 32.600 -0.069 0.000 1.476 83 M HN 0.386 nan 8.290 nan 0.000 0.613 84 P HA 0.091 nan 4.420 nan 0.000 0.269 84 P C -1.325 175.913 177.300 -0.103 0.000 1.209 84 P CA -0.242 62.781 63.100 -0.129 0.000 0.776 84 P CB 1.178 32.754 31.700 -0.207 0.000 0.876 85 L N 4.095 125.282 121.223 -0.059 0.000 2.325 85 L HA 0.402 4.742 4.340 0.000 0.000 0.281 85 L C -0.569 176.302 176.870 0.001 0.000 1.004 85 L CA -1.142 53.669 54.840 -0.048 0.000 0.823 85 L CB 1.510 43.542 42.059 -0.044 0.000 1.236 85 L HN 0.372 nan 8.230 nan 0.000 0.415 86 L N 5.315 126.553 121.223 0.026 0.000 2.260 86 L HA 0.512 4.852 4.340 0.000 0.000 0.289 86 L C 0.333 177.229 176.870 0.042 0.000 1.057 86 L CA -0.150 54.740 54.840 0.084 0.000 0.811 86 L CB 1.265 43.434 42.059 0.185 0.000 1.184 86 L HN 0.795 nan 8.230 nan 0.000 0.429 87 A N 2.791 125.642 122.820 0.051 0.000 2.332 87 A HA 0.367 4.687 4.320 0.000 0.000 0.258 87 A C 1.248 178.856 177.584 0.040 0.000 1.087 87 A CA 0.175 52.234 52.037 0.038 0.000 0.802 87 A CB 0.562 19.587 19.000 0.041 0.000 1.042 87 A HN 0.888 nan 8.150 nan 0.000 0.489 88 T N -0.980 113.590 114.554 0.027 0.000 2.995 88 T HA 0.014 4.364 4.350 0.000 0.000 0.269 88 T C 1.660 176.373 174.700 0.023 0.000 1.091 88 T CA 1.404 63.515 62.100 0.018 0.000 1.128 88 T CB -0.387 68.482 68.868 0.002 0.000 0.891 88 T HN 0.832 nan 8.240 nan 0.000 0.492 89 G N 1.782 110.600 108.800 0.030 0.000 2.394 89 G HA2 -0.078 3.882 3.960 0.000 0.000 0.215 89 G HA3 -0.078 3.882 3.960 0.000 0.000 0.215 89 G C 1.750 176.678 174.900 0.047 0.000 1.165 89 G CA 1.318 46.438 45.100 0.034 0.000 0.784 89 G HN 0.639 nan 8.290 nan 0.000 0.535 90 T N -1.993 112.598 114.554 0.061 0.000 3.033 90 T HA 0.217 4.567 4.350 0.000 0.000 0.248 90 T C 1.281 176.036 174.700 0.093 0.000 1.040 90 T CA 0.864 63.014 62.100 0.083 0.000 1.133 90 T CB 0.016 68.946 68.868 0.104 0.000 0.895 90 T HN 0.217 nan 8.240 nan 0.000 0.465 91 S N 1.040 116.792 115.700 0.086 0.000 3.783 91 S HA -0.099 4.371 4.470 0.000 0.000 0.360 91 S C -0.301 174.372 174.600 0.121 0.000 1.006 91 S CA 0.556 58.807 58.200 0.085 0.000 1.115 91 S CB -1.914 61.316 63.200 0.049 0.000 0.893 91 S HN 0.821 nan 8.310 nan 0.000 0.475 92 I N -0.491 120.183 120.570 0.174 0.000 2.739 92 I HA 0.503 4.673 4.170 0.000 0.000 0.287 92 I C -0.490 175.783 176.117 0.260 0.000 1.558 92 I CA -0.064 61.395 61.300 0.266 0.000 1.050 92 I CB 1.617 39.825 38.000 0.347 0.000 1.432 92 I HN 0.284 nan 8.210 nan 0.000 0.432 93 T N 2.906 117.631 114.554 0.285 0.000 2.654 93 T HA 0.797 5.147 4.350 0.000 0.000 0.289 93 T C -0.937 173.877 174.700 0.190 0.000 1.062 93 T CA -0.620 61.587 62.100 0.179 0.000 1.041 93 T CB 1.752 70.651 68.868 0.051 0.000 1.417 93 T HN 0.969 nan 8.240 nan 0.000 0.510 94 H N -2.168 116.895 119.070 -0.011 0.000 2.932 94 H HA 0.675 5.231 4.556 0.000 0.000 0.307 94 H C -2.402 173.054 175.328 0.213 0.000 1.391 94 H CA -1.171 54.792 56.048 -0.141 0.000 1.130 94 H CB 0.956 30.025 29.762 -1.155 0.000 1.836 94 H HN 0.897 nan 8.280 nan 0.000 0.522 95 W N 2.079 123.466 121.300 0.146 0.000 3.211 95 W HA 0.494 5.154 4.660 0.000 0.000 0.335 95 W C -1.237 175.448 176.519 0.277 0.000 1.113 95 W CA -0.925 56.516 57.345 0.159 0.000 1.235 95 W CB 1.830 31.407 29.460 0.196 0.000 1.365 95 W HN 0.853 nan 8.180 nan 0.000 0.476 96 R N 5.984 126.301 120.500 -0.306 0.000 2.316 96 R HA 0.307 4.647 4.340 0.000 0.000 0.314 96 R C 0.057 175.633 176.300 -1.207 0.000 1.069 96 R CA -0.300 55.428 56.100 -0.621 0.000 0.959 96 R CB 0.325 30.403 30.300 -0.370 0.000 0.987 96 R HN 0.601 nan 8.270 nan 0.000 0.446 97 I N 5.138 125.105 120.570 -1.006 0.000 2.460 97 I HA 0.009 4.179 4.170 0.000 0.000 0.297 97 I C 0.274 176.065 176.117 -0.544 0.000 1.139 97 I CA 0.853 61.558 61.300 -0.993 0.000 1.340 97 I CB -0.073 37.683 38.000 -0.406 0.000 1.444 97 I HN 0.479 nan 8.210 nan 0.000 0.557 98 D N 4.743 124.879 120.400 -0.441 0.000 2.610 98 D HA 0.382 5.022 4.640 0.000 0.000 0.271 98 D C -0.534 175.961 176.300 0.325 0.000 1.174 98 D CA -0.393 53.559 54.000 -0.081 0.000 0.949 98 D CB 2.460 43.251 40.800 -0.014 0.000 1.430 98 D HN 0.145 nan 8.370 nan 0.000 0.467 99 F N 0.663 120.696 119.950 0.139 0.000 2.814 99 F HA 0.285 4.812 4.527 0.000 0.000 0.326 99 F C 1.484 177.331 175.800 0.077 0.000 1.159 99 F CA -0.184 57.921 58.000 0.175 0.000 1.234 99 F CB 0.172 39.250 39.000 0.131 0.000 1.016 99 F HN 0.025 nan 8.300 nan 0.000 0.510 100 R N -0.536 120.066 120.500 0.171 0.000 2.397 100 R HA 0.118 4.458 4.340 0.000 0.000 0.241 100 R C 1.546 177.755 176.300 -0.152 0.000 0.914 100 R CA 0.099 56.161 56.100 -0.064 0.000 1.071 100 R CB 0.447 30.637 30.300 -0.184 0.000 1.116 100 R HN 0.232 nan 8.270 nan 0.000 0.524 101 E N 0.186 120.368 120.200 -0.030 0.000 2.112 101 E HA -0.008 4.342 4.350 0.000 0.000 0.190 101 E C -0.573 175.728 176.600 -0.499 0.000 0.979 101 E CA 0.783 57.055 56.400 -0.214 0.000 0.814 101 E CB 0.320 30.009 29.700 -0.018 0.000 0.762 101 E HN -0.004 nan 8.360 nan 0.000 0.460 102 F N -0.410 119.537 119.950 -0.004 0.000 2.469 102 F HA 0.116 4.643 4.527 0.000 0.000 0.332 102 F C 1.063 176.848 175.800 -0.025 0.000 1.103 102 F CA -0.850 57.139 58.000 -0.018 0.000 0.979 102 F CB 1.649 40.631 39.000 -0.030 0.000 1.137 102 F HN -0.221 nan 8.300 nan 0.000 0.463 103 V N 0.348 120.346 119.914 0.139 0.000 2.427 103 V HA -0.212 3.908 4.120 0.000 0.000 0.248 103 V C 1.724 177.924 176.094 0.178 0.000 1.051 103 V CA 1.665 64.058 62.300 0.154 0.000 1.048 103 V CB -0.848 31.117 31.823 0.237 0.000 0.666 103 V HN 0.907 nan 8.190 nan 0.000 0.456 104 Q N -0.060 119.830 119.800 0.151 0.000 2.061 104 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 104 Q C 2.396 178.454 176.000 0.097 0.000 0.984 104 Q CA 2.341 58.210 55.803 0.110 0.000 0.846 104 Q CB -0.263 28.511 28.738 0.061 0.000 0.902 104 Q HN 0.660 nan 8.270 nan 0.000 0.421 105 L N 0.419 121.683 121.223 0.069 0.000 2.072 105 L HA -0.166 4.174 4.340 0.000 0.000 0.205 105 L C 2.606 179.565 176.870 0.149 0.000 1.079 105 L CA 1.143 56.017 54.840 0.056 0.000 0.752 105 L CB -0.250 41.780 42.059 -0.048 0.000 0.906 105 L HN 0.230 nan 8.230 nan 0.000 0.436 106 R N -0.138 120.437 120.500 0.124 0.000 2.091 106 R HA -0.199 4.142 4.340 0.000 0.000 0.238 106 R C 2.152 178.582 176.300 0.216 0.000 1.136 106 R CA 1.640 57.796 56.100 0.093 0.000 0.959 106 R CB -0.216 29.982 30.300 -0.170 0.000 0.856 106 R HN 0.453 nan 8.270 nan 0.000 0.437 107 A N 0.715 123.713 122.820 0.297 0.000 1.969 107 A HA -0.123 4.197 4.320 0.000 0.000 0.218 107 A C 1.917 179.709 177.584 0.347 0.000 1.169 107 A CA 1.238 53.481 52.037 0.343 0.000 0.635 107 A CB -0.197 18.978 19.000 0.293 0.000 0.810 107 A HN 0.303 nan 8.150 nan 0.000 0.445 108 K N -0.670 119.960 120.400 0.383 0.000 2.057 108 K HA -0.022 4.298 4.320 0.000 0.000 0.206 108 K C 1.921 179.036 176.600 0.858 0.000 1.050 108 K CA 1.615 58.244 56.287 0.569 0.000 0.935 108 K CB -0.255 32.376 32.500 0.217 0.000 0.715 108 K HN 0.507 nan 8.250 nan 0.000 0.439 109 M N 0.779 120.784 119.600 0.675 0.000 2.460 109 M HA -0.097 4.383 4.480 0.000 0.000 0.263 109 M C 2.093 178.697 176.300 0.506 0.000 1.071 109 M CA 1.148 56.828 55.300 0.632 0.000 1.096 109 M CB -0.376 32.455 32.600 0.385 0.000 1.408 109 M HN 0.118 nan 8.290 nan 0.000 0.463 110 S N -0.479 115.442 115.700 0.367 0.000 2.500 110 S HA -0.146 4.324 4.470 0.000 0.000 0.239 110 S C 1.267 175.894 174.600 0.046 0.000 0.989 110 S CA 0.422 58.724 58.200 0.170 0.000 0.951 110 S CB -0.740 62.506 63.200 0.076 0.000 0.759 110 S HN 0.640 nan 8.310 nan 0.000 0.523 111 W N 0.653 121.976 121.300 0.039 0.000 2.678 111 W HA 0.394 5.054 4.660 0.000 0.000 0.256 111 W C -0.032 176.090 176.519 -0.661 0.000 1.280 111 W CA -0.471 56.666 57.345 -0.347 0.000 1.345 111 W CB 0.002 29.139 29.460 -0.537 0.000 1.118 111 W HN 0.167 nan 8.180 nan 0.000 0.629 112 F N -1.505 118.667 119.950 0.371 0.000 2.577 112 F HA 0.300 4.827 4.527 0.000 0.000 0.318 112 F C 1.109 176.988 175.800 0.132 0.000 1.065 112 F CA -1.000 57.149 58.000 0.250 0.000 0.929 112 F CB 1.214 40.386 39.000 0.286 0.000 1.237 112 F HN -0.501 nan 8.300 nan 0.000 0.468 113 T N -0.592 114.088 114.554 0.209 0.000 2.901 113 T HA 0.031 4.381 4.350 0.000 0.000 0.252 113 T C -0.590 173.975 174.700 -0.225 0.000 1.035 113 T CA 1.183 63.184 62.100 -0.164 0.000 1.142 113 T CB -0.137 68.428 68.868 -0.505 0.000 0.869 113 T HN 0.256 nan 8.240 nan 0.000 0.442 114 Y N 0.223 120.749 120.300 0.377 0.000 2.409 114 Y HA 0.706 5.256 4.550 0.000 0.000 0.343 114 Y C -0.155 176.035 175.900 0.483 0.000 0.973 114 Y CA -1.641 56.675 58.100 0.360 0.000 1.064 114 Y CB 1.109 39.710 38.460 0.234 0.000 1.207 114 Y HN -0.041 nan 8.280 nan 0.000 0.452 115 M N 3.635 123.572 119.600 0.561 0.000 2.324 115 M HA 0.464 4.944 4.480 0.000 0.000 0.288 115 M C -0.988 175.497 176.300 0.308 0.000 1.097 115 M CA -0.638 54.924 55.300 0.437 0.000 0.928 115 M CB 3.363 36.229 32.600 0.443 0.000 1.648 115 M HN 0.641 nan 8.290 nan 0.000 0.460 116 R N 3.674 124.269 120.500 0.159 0.000 2.494 116 R HA 0.846 5.186 4.340 0.000 0.000 0.305 116 R C -1.939 174.311 176.300 -0.083 0.000 0.959 116 R CA -0.201 55.691 56.100 -0.347 0.000 0.864 116 R CB 1.319 31.358 30.300 -0.435 0.000 1.159 116 R HN 0.670 nan 8.270 nan 0.000 0.446 117 F N -0.310 119.694 119.950 0.090 0.000 2.858 117 F HA 0.475 5.003 4.527 0.000 0.000 0.319 117 F C -1.771 174.219 175.800 0.317 0.000 1.166 117 F CA -1.385 56.718 58.000 0.172 0.000 0.899 117 F CB 0.768 39.839 39.000 0.118 0.000 1.332 117 F HN 0.259 nan 8.300 nan 0.000 0.461 118 D N 0.723 121.463 120.400 0.568 0.000 2.326 118 D HA 0.722 5.362 4.640 0.000 0.000 0.248 118 D C -0.899 175.634 176.300 0.389 0.000 1.001 118 D CA -0.318 53.944 54.000 0.437 0.000 0.961 118 D CB 2.465 43.484 40.800 0.365 0.000 1.183 118 D HN 0.485 nan 8.370 nan 0.000 0.502 119 V N 0.338 120.399 119.914 0.244 0.000 2.876 119 V HA 0.343 4.463 4.120 0.000 0.000 0.312 119 V C -0.332 175.675 176.094 -0.145 0.000 1.085 119 V CA -0.842 61.462 62.300 0.006 0.000 0.945 119 V CB 2.224 34.011 31.823 -0.059 0.000 1.017 119 V HN 0.463 nan 8.190 nan 0.000 0.428 120 E N 2.723 122.745 120.200 -0.297 0.000 2.145 120 E HA 0.502 4.852 4.350 0.000 0.000 0.262 120 E C -1.814 174.545 176.600 -0.402 0.000 0.883 120 E CA -0.476 55.773 56.400 -0.252 0.000 0.748 120 E CB 1.024 30.630 29.700 -0.157 0.000 1.140 120 E HN 0.497 nan 8.360 nan 0.000 0.417 121 F N 2.020 121.745 119.950 -0.376 0.000 2.399 121 F HA 0.359 4.886 4.527 0.000 0.000 0.334 121 F C 0.406 175.982 175.800 -0.374 0.000 1.097 121 F CA -0.174 57.572 58.000 -0.423 0.000 1.076 121 F CB 2.099 40.688 39.000 -0.685 0.000 1.162 121 F HN 0.197 nan 8.300 nan 0.000 0.495 122 T N 4.666 119.257 114.554 0.062 0.000 2.879 122 T HA 0.609 4.959 4.350 0.000 0.000 0.290 122 T C -0.549 174.274 174.700 0.205 0.000 0.993 122 T CA -0.488 61.668 62.100 0.093 0.000 0.975 122 T CB 1.058 69.954 68.868 0.047 0.000 0.981 122 T HN 0.281 nan 8.240 nan 0.000 0.439 123 I N 3.660 124.365 120.570 0.226 0.000 2.406 123 I HA 0.493 4.663 4.170 0.000 0.000 0.290 123 I C -0.560 175.702 176.117 0.241 0.000 0.999 123 I CA -0.860 60.594 61.300 0.257 0.000 1.124 123 I CB 1.649 39.858 38.000 0.348 0.000 1.289 123 I HN 0.462 nan 8.210 nan 0.000 0.441 124 I N 5.624 126.307 120.570 0.188 0.000 2.362 124 I HA 0.516 4.686 4.170 0.000 0.000 0.289 124 I C 0.188 176.294 176.117 -0.020 0.000 0.994 124 I CA -0.438 60.926 61.300 0.107 0.000 1.158 124 I CB 1.762 39.825 38.000 0.106 0.000 1.315 124 I HN 0.599 nan 8.210 nan 0.000 0.451 125 A N 4.579 127.348 122.820 -0.086 0.000 2.305 125 A HA 0.814 5.134 4.320 0.000 0.000 0.322 125 A C -0.095 177.335 177.584 -0.256 0.000 1.187 125 A CA -0.400 51.426 52.037 -0.353 0.000 0.825 125 A CB 0.802 19.490 19.000 -0.521 0.000 1.164 125 A HN 0.699 nan 8.150 nan 0.000 0.498 126 T N -0.364 113.994 114.554 -0.325 0.000 2.928 126 T HA 0.640 4.990 4.350 0.000 0.000 0.296 126 T C -0.324 174.243 174.700 -0.222 0.000 1.000 126 T CA -0.532 61.442 62.100 -0.211 0.000 0.989 126 T CB 1.206 69.983 68.868 -0.152 0.000 1.005 126 T HN 0.429 nan 8.240 nan 0.000 0.442 127 S N 2.414 118.024 115.700 -0.150 0.000 2.554 127 S HA 0.824 5.294 4.470 0.000 0.000 0.278 127 S C 0.109 174.645 174.600 -0.107 0.000 1.242 127 S CA -0.830 57.303 58.200 -0.112 0.000 1.051 127 S CB 1.002 64.171 63.200 -0.052 0.000 0.986 127 S HN 1.045 nan 8.310 nan 0.000 0.502 128 S N 0.640 116.287 115.700 -0.087 0.000 2.685 128 S HA 0.764 5.234 4.470 0.000 0.000 0.282 128 S C -0.188 174.368 174.600 -0.072 0.000 1.159 128 S CA -1.074 57.070 58.200 -0.093 0.000 0.833 128 S CB 1.070 64.224 63.200 -0.077 0.000 1.151 128 S HN 0.721 nan 8.310 nan 0.000 0.485 129 T N -2.050 112.458 114.554 -0.076 0.000 2.852 129 T HA 0.603 4.953 4.350 0.000 0.000 0.281 129 T C 1.521 176.220 174.700 -0.002 0.000 0.993 129 T CA -0.165 61.915 62.100 -0.033 0.000 0.933 129 T CB 0.202 69.037 68.868 -0.054 0.000 1.187 129 T HN 0.892 nan 8.240 nan 0.000 0.559 130 G N 0.417 109.228 108.800 0.018 0.000 2.432 130 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 130 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 130 G C 1.351 176.251 174.900 -0.000 0.000 1.135 130 G CA 0.628 45.736 45.100 0.013 0.000 0.767 130 G HN 0.826 nan 8.290 nan 0.000 0.550 131 Q N 0.501 120.297 119.800 -0.006 0.000 2.282 131 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 131 Q C 0.223 176.212 176.000 -0.020 0.000 0.915 131 Q CA 0.207 56.004 55.803 -0.011 0.000 0.949 131 Q CB -0.679 28.052 28.738 -0.011 0.000 1.035 131 Q HN 0.503 nan 8.270 nan 0.000 0.484 132 N N -0.377 118.308 118.700 -0.024 0.000 2.741 132 N HA -0.126 4.614 4.740 0.000 0.000 0.250 132 N C -0.836 174.648 175.510 -0.043 0.000 1.115 132 N CA 0.796 53.826 53.050 -0.034 0.000 0.724 132 N CB -1.522 36.947 38.487 -0.029 0.000 1.090 132 N HN 0.158 nan 8.380 nan 0.000 0.558 133 V N 0.788 120.673 119.914 -0.048 0.000 2.617 133 V HA 0.237 4.357 4.120 0.000 0.000 0.298 133 V C 1.260 177.308 176.094 -0.077 0.000 1.048 133 V CA -0.364 61.903 62.300 -0.055 0.000 0.964 133 V CB 1.859 33.652 31.823 -0.049 0.000 1.004 133 V HN 0.202 nan 8.190 nan 0.000 0.466 134 T N 3.682 118.192 114.554 -0.075 0.000 2.940 134 T HA 0.316 4.666 4.350 0.000 0.000 0.309 134 T C 0.016 174.646 174.700 -0.117 0.000 1.056 134 T CA 0.158 62.205 62.100 -0.089 0.000 1.137 134 T CB 0.050 68.876 68.868 -0.070 0.000 0.976 134 T HN 0.966 nan 8.240 nan 0.000 0.547 135 T N 4.018 118.478 114.554 -0.156 0.000 2.901 135 T HA 0.456 4.806 4.350 0.000 0.000 0.293 135 T C -0.955 173.657 174.700 -0.146 0.000 1.084 135 T CA -1.077 60.892 62.100 -0.218 0.000 1.008 135 T CB 1.479 70.043 68.868 -0.507 0.000 1.170 135 T HN 0.564 nan 8.240 nan 0.000 0.509 136 E N 1.572 121.709 120.200 -0.105 0.000 2.229 136 E HA 0.332 4.682 4.350 0.000 0.000 0.283 136 E C -0.592 176.035 176.600 0.045 0.000 1.030 136 E CA -0.306 56.083 56.400 -0.017 0.000 0.836 136 E CB 1.533 31.237 29.700 0.007 0.000 1.068 136 E HN 0.539 nan 8.360 nan 0.000 0.401 137 Q N 2.847 122.698 119.800 0.084 0.000 2.313 137 Q HA 0.144 4.484 4.340 0.000 0.000 0.255 137 Q C -1.921 174.166 176.000 0.146 0.000 0.944 137 Q CA -0.507 55.388 55.803 0.153 0.000 0.881 137 Q CB 1.359 30.219 28.738 0.203 0.000 1.375 137 Q HN 0.693 nan 8.270 nan 0.000 0.422 138 H N 2.627 121.739 119.070 0.071 0.000 2.595 138 H HA 0.656 5.212 4.556 0.000 0.000 0.313 138 H C -1.278 174.094 175.328 0.073 0.000 1.023 138 H CA 0.123 56.211 56.048 0.068 0.000 1.218 138 H CB 1.119 30.912 29.762 0.052 0.000 1.403 138 H HN 0.701 nan 8.280 nan 0.000 0.477 139 T N 2.010 116.555 114.554 -0.015 0.000 2.754 139 T HA 0.323 4.673 4.350 0.000 0.000 0.296 139 T C -0.668 174.029 174.700 -0.005 0.000 1.205 139 T CA -1.060 61.082 62.100 0.069 0.000 1.009 139 T CB 1.528 70.458 68.868 0.103 0.000 1.368 139 T HN 0.422 nan 8.240 nan 0.000 0.509 140 T N 1.984 116.576 114.554 0.064 0.000 2.794 140 T HA 0.642 4.992 4.350 0.000 0.000 0.280 140 T C -1.046 173.738 174.700 0.140 0.000 0.987 140 T CA -0.638 61.490 62.100 0.046 0.000 0.993 140 T CB 0.196 69.096 68.868 0.053 0.000 0.939 140 T HN 0.614 nan 8.240 nan 0.000 0.449 141 Y N 0.702 121.085 120.300 0.139 0.000 2.528 141 Y HA 0.755 5.305 4.550 0.000 0.000 0.335 141 Y C -0.178 175.746 175.900 0.039 0.000 1.093 141 Y CA -1.458 56.724 58.100 0.137 0.000 1.134 141 Y CB 1.244 39.898 38.460 0.323 0.000 1.253 141 Y HN 0.523 nan 8.280 nan 0.000 0.478 142 Q N 1.788 121.612 119.800 0.039 0.000 2.340 142 Q HA 0.676 5.017 4.340 0.000 0.000 0.268 142 Q C -2.095 173.808 176.000 -0.162 0.000 1.031 142 Q CA -1.006 54.592 55.803 -0.341 0.000 0.804 142 Q CB 2.247 30.681 28.738 -0.507 0.000 1.286 142 Q HN 0.796 nan 8.270 nan 0.000 0.448 143 V N 5.031 124.787 119.914 -0.262 0.000 2.384 143 V HA 0.492 4.612 4.120 0.000 0.000 0.287 143 V C -0.294 175.640 176.094 -0.268 0.000 1.020 143 V CA -0.593 61.491 62.300 -0.359 0.000 0.850 143 V CB 1.406 33.032 31.823 -0.329 0.000 0.987 143 V HN 0.883 nan 8.190 nan 0.000 0.436 144 M N 5.236 124.756 119.600 -0.133 0.000 2.321 144 M HA 0.530 5.010 4.480 0.000 0.000 0.315 144 M C -1.579 174.722 176.300 0.002 0.000 1.052 144 M CA -0.848 54.418 55.300 -0.057 0.000 0.936 144 M CB 1.902 34.498 32.600 -0.007 0.000 1.639 144 M HN 0.743 nan 8.290 nan 0.000 0.433 145 Y N 5.214 125.438 120.300 -0.127 0.000 2.436 145 Y HA 0.468 5.018 4.550 0.000 0.000 0.343 145 Y C -1.393 174.476 175.900 -0.053 0.000 1.008 145 Y CA -0.620 57.440 58.100 -0.067 0.000 1.241 145 Y CB 0.634 39.050 38.460 -0.072 0.000 1.153 145 Y HN 0.400 nan 8.280 nan 0.000 0.521 146 V N 10.326 130.122 119.914 -0.197 0.000 2.275 146 V HA 0.302 4.422 4.120 0.000 0.000 0.272 146 V C -2.105 173.747 176.094 -0.403 0.000 1.028 146 V CA -1.756 60.342 62.300 -0.336 0.000 0.810 146 V CB 0.665 32.352 31.823 -0.227 0.000 1.043 146 V HN 0.689 nan 8.190 nan 0.000 0.453 147 P HA 0.292 nan 4.420 nan 0.000 0.274 147 P C -2.782 174.418 177.300 -0.167 0.000 1.237 147 P CA -2.101 60.717 63.100 -0.470 0.000 0.793 147 P CB 0.118 31.513 31.700 -0.508 0.000 0.977 148 P HA 0.096 nan 4.420 nan 0.000 0.261 148 P C 0.967 178.240 177.300 -0.045 0.000 1.203 148 P CA 1.363 64.460 63.100 -0.004 0.000 0.767 148 P CB -0.449 31.260 31.700 0.015 0.000 0.785 149 G N 2.383 111.150 108.800 -0.055 0.000 2.278 149 G HA2 -0.094 3.866 3.960 0.000 0.000 0.210 149 G HA3 -0.094 3.866 3.960 0.000 0.000 0.210 149 G C 0.365 175.205 174.900 -0.101 0.000 1.000 149 G CA -0.078 44.981 45.100 -0.067 0.000 0.635 149 G HN 0.807 nan 8.290 nan 0.000 0.495 150 A N 1.776 124.510 122.820 -0.143 0.000 2.351 150 A HA 0.705 5.025 4.320 0.000 0.000 0.257 150 A C -1.402 176.046 177.584 -0.226 0.000 1.087 150 A CA -0.538 51.387 52.037 -0.187 0.000 0.798 150 A CB 0.170 19.021 19.000 -0.247 0.000 1.033 150 A HN 0.322 nan 8.150 nan 0.000 0.488 151 P HA 0.294 nan 4.420 nan 0.000 0.276 151 P C -0.163 176.859 177.300 -0.463 0.000 1.230 151 P CA -0.063 62.872 63.100 -0.275 0.000 0.776 151 P CB 0.936 32.527 31.700 -0.183 0.000 0.888 152 V N 1.247 120.864 119.914 -0.496 0.000 2.649 152 V HA 0.443 4.563 4.120 0.000 0.000 0.292 152 V C -2.515 173.153 176.094 -0.710 0.000 1.055 152 V CA -2.341 59.507 62.300 -0.754 0.000 1.023 152 V CB 0.191 31.594 31.823 -0.700 0.000 0.992 152 V HN 0.363 nan 8.190 nan 0.000 0.480 153 P HA 0.319 nan 4.420 nan 0.000 0.275 153 P C 0.411 177.552 177.300 -0.266 0.000 1.227 153 P CA -0.076 62.615 63.100 -0.681 0.000 0.781 153 P CB 1.218 32.286 31.700 -1.053 0.000 0.906 154 S N 0.709 116.345 115.700 -0.107 0.000 2.497 154 S HA 0.178 4.648 4.470 0.000 0.000 0.221 154 S C 0.598 175.267 174.600 0.115 0.000 1.037 154 S CA 0.102 58.307 58.200 0.009 0.000 0.920 154 S CB -0.088 63.109 63.200 -0.005 0.000 0.800 154 S HN 0.375 nan 8.310 nan 0.000 0.505 155 N N 0.329 119.138 118.700 0.182 0.000 2.697 155 N HA 0.199 4.939 4.740 0.000 0.000 0.272 155 N C 0.007 175.732 175.510 0.358 0.000 1.381 155 N CA -0.595 52.589 53.050 0.223 0.000 0.797 155 N CB 0.960 39.542 38.487 0.158 0.000 1.523 155 N HN -0.035 nan 8.380 nan 0.000 0.518 156 Q N 0.464 120.389 119.800 0.208 0.000 2.224 156 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 156 Q C -0.051 175.979 176.000 0.050 0.000 0.970 156 Q CA 1.696 57.537 55.803 0.063 0.000 0.865 156 Q CB 0.088 28.830 28.738 0.007 0.000 0.922 156 Q HN 0.462 nan 8.270 nan 0.000 0.445 157 D N 0.345 120.834 120.400 0.148 0.000 2.137 157 D HA -0.011 4.629 4.640 0.000 0.000 0.202 157 D C 0.319 176.775 176.300 0.260 0.000 0.970 157 D CA 0.242 54.336 54.000 0.157 0.000 0.837 157 D CB -0.173 40.701 40.800 0.124 0.000 0.981 157 D HN 0.022 nan 8.370 nan 0.000 0.475 158 S N 0.836 116.712 115.700 0.294 0.000 2.930 158 S HA -0.192 4.278 4.470 0.000 0.000 0.351 158 S C 1.244 175.960 174.600 0.192 0.000 1.210 158 S CA -0.137 58.187 58.200 0.207 0.000 0.993 158 S CB 0.029 63.243 63.200 0.024 0.000 0.682 158 S HN 0.300 nan 8.310 nan 0.000 0.484 159 F N 2.530 122.524 119.950 0.074 0.000 2.333 159 F HA -0.071 4.456 4.527 0.000 0.000 0.300 159 F C 1.723 177.522 175.800 -0.002 0.000 1.083 159 F CA 0.800 58.831 58.000 0.052 0.000 1.395 159 F CB -0.580 38.425 39.000 0.009 0.000 1.056 159 F HN 0.518 nan 8.300 nan 0.000 0.529 160 Q N -0.049 119.046 119.800 -1.174 0.000 2.364 160 Q HA -0.143 4.197 4.340 0.000 0.000 0.209 160 Q C 1.123 176.783 176.000 -0.565 0.000 0.977 160 Q CA 1.901 57.057 55.803 -1.078 0.000 0.885 160 Q CB -0.753 27.288 28.738 -1.163 0.000 0.941 160 Q HN 0.753 nan 8.270 nan 0.000 0.464 161 W N 0.543 121.712 121.300 -0.217 0.000 3.077 161 W HA 0.009 4.669 4.660 0.000 0.000 0.245 161 W C 1.619 178.141 176.519 0.004 0.000 1.316 161 W CA -0.038 57.257 57.345 -0.085 0.000 1.537 161 W CB 0.058 29.504 29.460 -0.024 0.000 1.131 161 W HN 0.225 nan 8.180 nan 0.000 0.695 162 Q N 0.041 119.945 119.800 0.173 0.000 2.181 162 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 162 Q C 1.376 177.462 176.000 0.144 0.000 0.980 162 Q CA 1.459 57.361 55.803 0.165 0.000 0.862 162 Q CB -0.380 28.446 28.738 0.148 0.000 0.905 162 Q HN 0.036 nan 8.270 nan 0.000 0.429 163 S N -1.022 114.727 115.700 0.082 0.000 3.783 163 S HA -0.164 4.306 4.470 0.000 0.000 0.360 163 S C 0.829 175.461 174.600 0.054 0.000 1.006 163 S CA 0.124 58.358 58.200 0.057 0.000 1.115 163 S CB -1.317 61.961 63.200 0.130 0.000 0.893 163 S HN 0.753 nan 8.310 nan 0.000 0.475 164 G N -0.516 108.308 108.800 0.040 0.000 2.422 164 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 164 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 164 G C 1.278 176.192 174.900 0.023 0.000 1.146 164 G CA 1.448 46.572 45.100 0.039 0.000 0.769 164 G HN 0.736 nan 8.290 nan 0.000 0.547 165 C N -1.004 118.297 119.300 0.002 0.000 2.878 165 C HA 0.272 4.732 4.460 0.000 0.000 0.490 165 C C 0.985 175.966 174.990 -0.015 0.000 1.339 165 C CA -1.035 57.980 59.018 -0.006 0.000 2.353 165 C CB -0.675 27.054 27.740 -0.018 0.000 3.174 165 C HN 0.323 nan 8.230 nan 0.000 0.569 166 N N 3.291 121.961 118.700 -0.050 0.000 2.458 166 N HA 0.153 4.893 4.740 0.000 0.000 0.258 166 N C -2.623 172.884 175.510 -0.005 0.000 1.219 166 N CA -0.385 52.625 53.050 -0.068 0.000 0.902 166 N CB 0.544 38.944 38.487 -0.145 0.000 1.076 166 N HN 0.396 nan 8.380 nan 0.000 0.455 167 P HA 0.173 nan 4.420 nan 0.000 0.278 167 P C -0.976 176.309 177.300 -0.026 0.000 1.238 167 P CA -0.232 62.883 63.100 0.025 0.000 0.794 167 P CB 1.333 33.053 31.700 0.034 0.000 0.955 168 S N 0.387 116.058 115.700 -0.049 0.000 2.569 168 S HA 0.565 5.035 4.470 0.000 0.000 0.280 168 S C -0.794 173.689 174.600 -0.194 0.000 1.111 168 S CA -0.585 57.517 58.200 -0.163 0.000 0.887 168 S CB 1.554 64.638 63.200 -0.192 0.000 1.095 168 S HN 0.219 nan 8.310 nan 0.000 0.476 169 V N 2.722 122.432 119.914 -0.341 0.000 2.531 169 V HA 0.587 4.707 4.120 0.000 0.000 0.301 169 V C -1.546 174.343 176.094 -0.343 0.000 1.034 169 V CA -0.585 61.596 62.300 -0.198 0.000 0.865 169 V CB 1.186 32.921 31.823 -0.146 0.000 0.995 169 V HN 0.784 nan 8.190 nan 0.000 0.424 170 F N 2.879 122.765 119.950 -0.107 0.000 2.482 170 F HA 0.894 5.421 4.527 0.000 0.000 0.331 170 F C 0.417 176.053 175.800 -0.274 0.000 1.115 170 F CA -0.390 57.492 58.000 -0.197 0.000 0.955 170 F CB 2.072 41.000 39.000 -0.119 0.000 1.136 170 F HN 0.647 nan 8.300 nan 0.000 0.452 171 A N 1.709 124.280 122.820 -0.414 0.000 2.609 171 A HA 0.665 4.985 4.320 0.000 0.000 0.291 171 A C -1.653 175.666 177.584 -0.442 0.000 1.096 171 A CA -0.896 50.920 52.037 -0.369 0.000 0.684 171 A CB 1.254 20.091 19.000 -0.272 0.000 1.282 171 A HN 0.521 nan 8.150 nan 0.000 0.412 172 D N 0.355 120.668 120.400 -0.145 0.000 2.304 172 D HA 0.435 5.075 4.640 0.000 0.000 0.247 172 D C 1.179 177.543 176.300 0.107 0.000 1.089 172 D CA 0.189 54.127 54.000 -0.103 0.000 0.910 172 D CB 1.520 42.209 40.800 -0.186 0.000 1.199 172 D HN 0.423 nan 8.370 nan 0.000 0.426 173 T N 0.366 114.974 114.554 0.090 0.000 2.720 173 T HA -0.162 4.188 4.350 0.000 0.000 0.268 173 T C 0.784 175.514 174.700 0.049 0.000 1.037 173 T CA 1.397 63.582 62.100 0.141 0.000 1.144 173 T CB -0.106 68.786 68.868 0.041 0.000 0.864 173 T HN 0.497 nan 8.240 nan 0.000 0.444 174 D N 0.151 120.534 120.400 -0.029 0.000 2.427 174 D HA 0.276 4.916 4.640 0.000 0.000 0.224 174 D C 0.704 177.027 176.300 0.039 0.000 1.157 174 D CA -0.320 53.690 54.000 0.016 0.000 0.828 174 D CB -0.380 40.454 40.800 0.057 0.000 0.974 174 D HN 0.365 nan 8.370 nan 0.000 0.498 175 G N 0.663 109.489 108.800 0.043 0.000 2.613 175 G HA2 0.556 4.516 3.960 0.000 0.000 0.303 175 G HA3 0.556 4.516 3.960 0.000 0.000 0.303 175 G C -2.292 172.652 174.900 0.075 0.000 1.312 175 G CA -1.362 43.773 45.100 0.058 0.000 1.036 175 G HN 0.001 nan 8.290 nan 0.000 0.513 176 P HA 0.216 nan 4.420 nan 0.000 0.269 176 P C -2.527 174.836 177.300 0.104 0.000 1.217 176 P CA -0.704 62.437 63.100 0.069 0.000 0.783 176 P CB -0.274 31.460 31.700 0.058 0.000 0.898 177 P HA 0.127 nan 4.420 nan 0.000 0.267 177 P C -0.387 177.020 177.300 0.177 0.000 1.200 177 P CA 0.160 63.345 63.100 0.142 0.000 0.772 177 P CB 0.191 31.942 31.700 0.085 0.000 0.855 178 A N 2.233 125.211 122.820 0.263 0.000 2.322 178 A HA 0.508 4.828 4.320 0.000 0.000 0.269 178 A C -0.224 177.519 177.584 0.264 0.000 1.094 178 A CA -0.024 52.185 52.037 0.286 0.000 0.807 178 A CB 0.259 19.493 19.000 0.391 0.000 1.047 178 A HN 0.602 nan 8.150 nan 0.000 0.487 179 Q N 0.231 120.205 119.800 0.290 0.000 2.386 179 Q HA 0.611 4.951 4.340 0.000 0.000 0.274 179 Q C -1.946 174.246 176.000 0.320 0.000 1.011 179 Q CA -0.566 55.351 55.803 0.190 0.000 0.867 179 Q CB 1.592 30.389 28.738 0.098 0.000 1.409 179 Q HN 1.065 nan 8.270 nan 0.000 0.395 180 F N -1.168 118.886 119.950 0.173 0.000 2.741 180 F HA 0.732 5.259 4.527 0.000 0.000 0.311 180 F C -1.374 174.541 175.800 0.191 0.000 1.149 180 F CA -0.878 57.219 58.000 0.162 0.000 0.930 180 F CB 1.245 40.336 39.000 0.152 0.000 1.312 180 F HN 0.284 nan 8.300 nan 0.000 0.450 181 S N 0.646 116.551 115.700 0.341 0.000 2.638 181 S HA 0.885 5.355 4.470 0.000 0.000 0.298 181 S C -1.032 173.782 174.600 0.356 0.000 1.111 181 S CA -0.714 57.635 58.200 0.248 0.000 1.027 181 S CB 2.001 65.312 63.200 0.186 0.000 1.064 181 S HN 0.585 nan 8.310 nan 0.000 0.525 182 V N 3.081 123.175 119.914 0.299 0.000 2.760 182 V HA 0.444 4.564 4.120 0.000 0.000 0.309 182 V C -2.459 173.784 176.094 0.248 0.000 1.077 182 V CA -1.923 60.556 62.300 0.298 0.000 0.910 182 V CB 1.701 33.754 31.823 0.385 0.000 1.008 182 V HN 0.625 nan 8.190 nan 0.000 0.424 183 P HA 0.245 nan 4.420 nan 0.000 0.286 183 P C -0.823 176.603 177.300 0.211 0.000 1.293 183 P CA -0.461 62.760 63.100 0.201 0.000 0.770 183 P CB 0.431 32.215 31.700 0.139 0.000 1.206 184 F N 1.321 121.303 119.950 0.053 0.000 2.434 184 F HA 0.165 4.692 4.527 0.000 0.000 0.358 184 F C 1.000 176.756 175.800 -0.074 0.000 1.136 184 F CA -0.013 57.952 58.000 -0.059 0.000 1.157 184 F CB 0.012 38.916 39.000 -0.159 0.000 1.167 184 F HN 0.089 nan 8.300 nan 0.000 0.539 185 M N 2.854 122.106 119.600 -0.579 0.000 2.509 185 M HA 0.034 4.514 4.480 0.000 0.000 0.250 185 M C 1.051 176.998 176.300 -0.589 0.000 1.132 185 M CA 0.152 55.186 55.300 -0.444 0.000 1.080 185 M CB -0.756 31.762 32.600 -0.136 0.000 1.408 185 M HN 0.564 nan 8.290 nan 0.000 0.484 186 S N 1.646 116.706 115.700 -1.065 0.000 2.566 186 S HA 0.025 4.495 4.470 0.000 0.000 0.280 186 S C 1.422 175.761 174.600 -0.435 0.000 1.343 186 S CA 0.301 58.108 58.200 -0.655 0.000 1.036 186 S CB 0.730 63.514 63.200 -0.692 0.000 0.866 186 S HN 0.536 nan 8.310 nan 0.000 0.526 187 S N 3.302 118.858 115.700 -0.241 0.000 2.461 187 S HA 0.212 4.682 4.470 0.000 0.000 0.228 187 S C 0.844 175.363 174.600 -0.135 0.000 1.005 187 S CA 0.283 58.389 58.200 -0.157 0.000 0.942 187 S CB -0.394 62.735 63.200 -0.118 0.000 0.776 187 S HN 0.881 nan 8.310 nan 0.000 0.514 188 A N 2.071 124.801 122.820 -0.151 0.000 2.250 188 A HA 0.511 4.831 4.320 0.000 0.000 0.283 188 A C 0.970 178.542 177.584 -0.020 0.000 1.206 188 A CA -0.484 51.488 52.037 -0.108 0.000 0.840 188 A CB 0.180 19.105 19.000 -0.125 0.000 1.220 188 A HN 0.422 nan 8.150 nan 0.000 0.505 189 N N -0.394 118.262 118.700 -0.074 0.000 2.280 189 N HA 0.328 5.068 4.740 0.000 0.000 0.192 189 N C -0.142 175.233 175.510 -0.225 0.000 1.109 189 N CA 0.978 53.973 53.050 -0.091 0.000 0.855 189 N CB 0.512 38.877 38.487 -0.203 0.000 0.974 189 N HN 0.775 nan 8.380 nan 0.000 0.482 190 A N 0.109 122.854 122.820 -0.126 0.000 2.590 190 A HA 0.460 4.780 4.320 0.000 0.000 0.294 190 A C -1.773 175.817 177.584 0.010 0.000 1.046 190 A CA -0.718 51.190 52.037 -0.214 0.000 0.684 190 A CB 0.374 19.201 19.000 -0.288 0.000 1.279 190 A HN 0.041 nan 8.150 nan 0.000 0.415 191 Y N 0.789 121.208 120.300 0.198 0.000 2.326 191 Y HA 0.514 5.064 4.550 0.000 0.000 0.333 191 Y C 1.081 177.101 175.900 0.200 0.000 1.240 191 Y CA 0.071 58.241 58.100 0.116 0.000 1.365 191 Y CB 1.165 39.650 38.460 0.041 0.000 1.289 191 Y HN 0.516 nan 8.280 nan 0.000 0.548 192 S N 0.190 116.080 115.700 0.318 0.000 2.449 192 S HA 0.163 4.633 4.470 0.000 0.000 0.310 192 S C 0.827 175.546 174.600 0.198 0.000 1.096 192 S CA -0.630 57.761 58.200 0.318 0.000 1.095 192 S CB 1.121 64.480 63.200 0.264 0.000 1.007 192 S HN 0.803 nan 8.310 nan 0.000 0.474 193 T N -0.321 114.345 114.554 0.187 0.000 3.055 193 T HA 0.165 4.515 4.350 0.000 0.000 0.265 193 T C 0.506 175.276 174.700 0.117 0.000 1.111 193 T CA 0.215 62.413 62.100 0.162 0.000 1.118 193 T CB -0.014 68.971 68.868 0.195 0.000 0.909 193 T HN 0.354 nan 8.240 nan 0.000 0.501 194 V N 0.407 120.379 119.914 0.096 0.000 3.012 194 V HA 0.626 4.746 4.120 0.000 0.000 0.307 194 V C -2.173 174.006 176.094 0.141 0.000 1.166 194 V CA -1.295 61.055 62.300 0.082 0.000 0.974 194 V CB 2.615 34.463 31.823 0.042 0.000 1.040 194 V HN 0.411 nan 8.190 nan 0.000 0.428 195 Y N 3.540 123.789 120.300 -0.085 0.000 2.301 195 Y HA 0.483 5.033 4.550 0.000 0.000 0.325 195 Y C -0.596 175.163 175.900 -0.235 0.000 1.103 195 Y CA -1.322 56.707 58.100 -0.118 0.000 1.182 195 Y CB 1.541 39.921 38.460 -0.133 0.000 1.139 195 Y HN 0.697 nan 8.280 nan 0.000 0.443 196 D N 4.050 124.211 120.400 -0.398 0.000 2.619 196 D HA 0.507 5.147 4.640 0.000 0.000 0.224 196 D C 0.083 176.015 176.300 -0.613 0.000 1.133 196 D CA 0.832 54.588 54.000 -0.408 0.000 1.017 196 D CB -0.244 40.498 40.800 -0.096 0.000 1.077 196 D HN 0.860 nan 8.370 nan 0.000 0.503 197 G N 0.519 108.598 108.800 -1.201 0.000 2.554 197 G HA2 0.354 4.314 3.960 0.000 0.000 0.306 197 G HA3 0.354 4.314 3.960 0.000 0.000 0.306 197 G C -1.764 172.625 174.900 -0.851 0.000 1.320 197 G CA -0.769 43.758 45.100 -0.955 0.000 0.800 197 G HN 0.112 nan 8.290 nan 0.000 0.481 198 Y N -0.171 120.069 120.300 -0.100 0.000 2.457 198 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 198 Y C 1.456 177.456 175.900 0.166 0.000 1.119 198 Y CA 0.193 58.343 58.100 0.083 0.000 1.143 198 Y CB 2.284 40.790 38.460 0.077 0.000 1.230 198 Y HN 0.666 nan 8.280 nan 0.000 0.469 199 A N 2.531 125.528 122.820 0.294 0.000 2.014 199 A HA 0.068 4.388 4.320 0.000 0.000 0.218 199 A C 0.710 178.316 177.584 0.037 0.000 1.163 199 A CA 0.984 53.111 52.037 0.150 0.000 0.652 199 A CB -0.143 18.931 19.000 0.125 0.000 0.808 199 A HN 0.782 nan 8.150 nan 0.000 0.449 200 R N -2.848 117.683 120.500 0.052 0.000 2.867 200 R HA 0.602 4.942 4.340 0.000 0.000 0.268 200 R C -1.433 174.829 176.300 -0.064 0.000 1.014 200 R CA -0.883 55.195 56.100 -0.037 0.000 0.946 200 R CB 0.835 31.161 30.300 0.043 0.000 1.208 200 R HN 0.156 nan 8.270 nan 0.000 0.477 201 F N 1.172 121.160 119.950 0.063 0.000 2.378 201 F HA 0.265 4.792 4.527 0.000 0.000 0.319 201 F C 1.221 177.024 175.800 0.006 0.000 1.155 201 F CA -0.398 57.624 58.000 0.037 0.000 1.157 201 F CB 0.456 39.474 39.000 0.030 0.000 1.252 201 F HN 0.533 nan 8.300 nan 0.000 0.550 202 M N 0.954 120.685 119.600 0.218 0.000 2.210 202 M HA -0.293 4.187 4.480 0.000 0.000 0.198 202 M C -1.203 175.115 176.300 0.031 0.000 0.319 202 M CA 0.900 56.250 55.300 0.083 0.000 0.399 202 M CB -1.541 31.102 32.600 0.072 0.000 1.227 202 M HN 0.586 nan 8.290 nan 0.000 0.931 203 D N -1.928 118.463 120.400 -0.016 0.000 2.927 203 D HA 0.462 5.102 4.640 0.000 0.000 0.219 203 D C -0.120 176.049 176.300 -0.219 0.000 1.248 203 D CA -0.495 53.472 54.000 -0.054 0.000 0.861 203 D CB 1.803 42.610 40.800 0.012 0.000 1.677 203 D HN 0.015 nan 8.370 nan 0.000 0.511 204 T N 2.402 116.815 114.554 -0.234 0.000 3.399 204 T HA 0.137 4.487 4.350 0.000 0.000 0.305 204 T C -0.741 173.876 174.700 -0.137 0.000 0.983 204 T CA -0.396 61.418 62.100 -0.477 0.000 0.967 204 T CB -0.121 68.527 68.868 -0.365 0.000 1.186 204 T HN 0.443 nan 8.240 nan 0.000 0.504 205 D N 2.215 122.627 120.400 0.021 0.000 2.425 205 D HA 0.091 4.731 4.640 0.000 0.000 0.247 205 D C -1.638 174.811 176.300 0.249 0.000 1.147 205 D CA -1.641 52.427 54.000 0.113 0.000 0.879 205 D CB 2.038 42.892 40.800 0.088 0.000 1.179 205 D HN 0.057 nan 8.370 nan 0.000 0.456 206 P HA -0.117 nan 4.420 nan 0.000 0.218 206 P C 0.503 177.935 177.300 0.220 0.000 1.146 206 P CA 0.837 64.066 63.100 0.214 0.000 0.813 206 P CB 0.316 32.087 31.700 0.120 0.000 0.778 207 D N -1.364 119.137 120.400 0.169 0.000 2.312 207 D HA -0.032 4.608 4.640 0.000 0.000 0.211 207 D C 1.536 177.925 176.300 0.149 0.000 0.964 207 D CA 0.753 54.836 54.000 0.137 0.000 0.877 207 D CB -0.129 40.725 40.800 0.091 0.000 0.924 207 D HN 0.234 nan 8.370 nan 0.000 0.515 208 R N -0.786 119.843 120.500 0.214 0.000 2.397 208 R HA 0.075 4.415 4.340 0.000 0.000 0.241 208 R C -0.081 176.378 176.300 0.265 0.000 0.914 208 R CA -0.375 55.864 56.100 0.232 0.000 1.071 208 R CB 0.461 30.903 30.300 0.237 0.000 1.116 208 R HN 0.075 nan 8.270 nan 0.000 0.524 209 Y N 0.379 120.718 120.300 0.064 0.000 2.313 209 Y HA 0.364 4.915 4.550 0.000 0.000 0.332 209 Y C 1.106 176.940 175.900 -0.109 0.000 1.071 209 Y CA 0.204 58.139 58.100 -0.276 0.000 1.169 209 Y CB 1.218 39.462 38.460 -0.360 0.000 1.192 209 Y HN 0.304 nan 8.280 nan 0.000 0.487 210 G N 5.418 113.704 108.800 -0.858 0.000 2.143 210 G HA2 -0.226 3.734 3.960 0.000 0.000 0.249 210 G HA3 -0.226 3.734 3.960 0.000 0.000 0.249 210 G C -0.483 174.426 174.900 0.016 0.000 0.981 210 G CA 0.092 44.896 45.100 -0.494 0.000 0.665 210 G HN 0.529 nan 8.290 nan 0.000 0.528 211 I N 0.791 121.438 120.570 0.127 0.000 2.328 211 I HA 0.456 4.626 4.170 0.000 0.000 0.287 211 I C -0.236 175.910 176.117 0.049 0.000 1.012 211 I CA -1.214 60.182 61.300 0.159 0.000 1.195 211 I CB 1.303 39.401 38.000 0.164 0.000 1.350 211 I HN 0.082 nan 8.210 nan 0.000 0.464 212 L N 10.742 131.817 121.223 -0.246 0.000 2.313 212 L HA 0.513 4.853 4.340 0.000 0.000 0.273 212 L C -1.792 174.686 176.870 -0.654 0.000 1.028 212 L CA -1.724 52.753 54.840 -0.605 0.000 0.871 212 L CB 1.131 42.734 42.059 -0.760 0.000 1.242 212 L HN 0.209 nan 8.230 nan 0.000 0.434 213 P HA -0.202 nan 4.420 nan 0.000 0.218 213 P C 1.542 178.621 177.300 -0.368 0.000 1.146 213 P CA 1.584 64.502 63.100 -0.304 0.000 0.820 213 P CB 0.197 31.845 31.700 -0.086 0.000 0.778 214 S N -1.636 113.848 115.700 -0.360 0.000 2.469 214 S HA -0.128 4.342 4.470 0.000 0.000 0.238 214 S C 1.663 176.109 174.600 -0.257 0.000 0.998 214 S CA 1.144 59.187 58.200 -0.262 0.000 0.957 214 S CB -1.027 62.032 63.200 -0.236 0.000 0.764 214 S HN 0.090 nan 8.310 nan 0.000 0.514 215 N N 0.434 118.857 118.700 -0.463 0.000 2.373 215 N HA 0.246 4.986 4.740 0.000 0.000 0.181 215 N C -0.969 174.335 175.510 -0.344 0.000 1.082 215 N CA 0.189 52.997 53.050 -0.405 0.000 0.885 215 N CB -0.105 38.061 38.487 -0.535 0.000 0.977 215 N HN 0.396 nan 8.380 nan 0.000 0.462 216 F N 1.047 120.911 119.950 -0.143 0.000 2.350 216 F HA 0.287 4.814 4.527 0.000 0.000 0.365 216 F C 1.154 176.864 175.800 -0.148 0.000 1.122 216 F CA -0.908 56.980 58.000 -0.186 0.000 1.139 216 F CB 0.707 39.585 39.000 -0.202 0.000 1.220 216 F HN -0.150 nan 8.300 nan 0.000 0.499 217 L N 2.286 123.534 121.223 0.042 0.000 2.592 217 L HA 0.357 4.697 4.340 0.000 0.000 0.227 217 L C 1.176 178.123 176.870 0.129 0.000 1.127 217 L CA 0.692 55.579 54.840 0.077 0.000 0.884 217 L CB -1.015 41.095 42.059 0.085 0.000 1.065 217 L HN 0.859 nan 8.230 nan 0.000 0.457 218 G N -0.650 108.120 108.800 -0.051 0.000 2.265 218 G HA2 -0.071 3.889 3.960 0.000 0.000 0.246 218 G HA3 -0.071 3.889 3.960 0.000 0.000 0.246 218 G C -1.188 173.473 174.900 -0.398 0.000 1.299 218 G CA -0.783 44.242 45.100 -0.124 0.000 1.117 218 G HN -0.080 nan 8.290 nan 0.000 0.485 219 F N -0.360 119.669 119.950 0.132 0.000 2.611 219 F HA 0.864 5.391 4.527 0.000 0.000 0.324 219 F C 0.547 176.502 175.800 0.259 0.000 1.061 219 F CA -0.781 57.313 58.000 0.157 0.000 0.954 219 F CB 2.313 41.451 39.000 0.230 0.000 1.301 219 F HN 0.434 nan 8.300 nan 0.000 0.482 220 M N 1.770 121.633 119.600 0.438 0.000 2.125 220 M HA 0.410 4.890 4.480 0.000 0.000 0.321 220 M C -1.784 174.591 176.300 0.125 0.000 0.983 220 M CA -0.459 54.980 55.300 0.233 0.000 0.934 220 M CB 1.161 33.889 32.600 0.214 0.000 1.542 220 M HN 0.496 nan 8.290 nan 0.000 0.424 221 Y N 3.135 123.394 120.300 -0.067 0.000 2.342 221 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 221 Y C -0.884 175.010 175.900 -0.010 0.000 1.067 221 Y CA -0.156 57.994 58.100 0.083 0.000 1.128 221 Y CB 1.133 39.580 38.460 -0.022 0.000 1.200 221 Y HN 0.460 nan 8.280 nan 0.000 0.464 222 F N 2.504 122.630 119.950 0.294 0.000 2.538 222 F HA 0.794 5.321 4.527 0.000 0.000 0.325 222 F C -0.240 175.615 175.800 0.092 0.000 1.066 222 F CA -1.060 56.962 58.000 0.037 0.000 0.946 222 F CB 2.072 40.791 39.000 -0.469 0.000 1.199 222 F HN 0.399 nan 8.300 nan 0.000 0.473 223 R N -1.087 119.444 120.500 0.050 0.000 2.712 223 R HA 0.681 5.021 4.340 0.000 0.000 0.272 223 R C -1.811 174.472 176.300 -0.029 0.000 1.032 223 R CA -1.057 54.962 56.100 -0.135 0.000 0.874 223 R CB 1.367 31.185 30.300 -0.805 0.000 1.256 223 R HN 0.620 nan 8.270 nan 0.000 0.468 224 T N -0.237 114.318 114.554 0.001 0.000 2.902 224 T HA 0.332 4.682 4.350 0.000 0.000 0.283 224 T C 1.211 175.893 174.700 -0.031 0.000 1.009 224 T CA -1.144 61.000 62.100 0.073 0.000 1.051 224 T CB 1.103 70.030 68.868 0.098 0.000 0.999 224 T HN 0.541 nan 8.240 nan 0.000 0.474 225 L N -0.229 121.004 121.223 0.016 0.000 2.633 225 L HA 0.172 4.512 4.340 0.000 0.000 0.235 225 L C 0.642 177.510 176.870 -0.004 0.000 1.163 225 L CA 1.037 55.874 54.840 -0.004 0.000 0.859 225 L CB -0.443 41.648 42.059 0.054 0.000 0.973 225 L HN 0.711 nan 8.230 nan 0.000 0.451 226 E N -0.992 119.212 120.200 0.007 0.000 2.366 226 E HA 0.228 4.578 4.350 0.000 0.000 0.278 226 E C -1.054 175.551 176.600 0.009 0.000 0.923 226 E CA -0.675 55.731 56.400 0.011 0.000 0.761 226 E CB 1.403 31.118 29.700 0.026 0.000 1.231 226 E HN -0.074 nan 8.360 nan 0.000 0.443 227 D N 1.555 121.958 120.400 0.006 0.000 2.583 227 D HA 0.077 4.717 4.640 0.000 0.000 0.232 227 D C -0.335 175.966 176.300 0.001 0.000 1.128 227 D CA 0.632 54.636 54.000 0.006 0.000 0.859 227 D CB 0.630 41.433 40.800 0.006 0.000 1.169 227 D HN 0.473 nan 8.370 nan 0.000 0.481 228 A N 2.414 125.238 122.820 0.006 0.000 2.477 228 A HA 0.356 4.676 4.320 0.000 0.000 0.246 228 A C 1.033 178.582 177.584 -0.059 0.000 1.078 228 A CA 0.298 52.331 52.037 -0.006 0.000 0.770 228 A CB 0.854 19.864 19.000 0.017 0.000 1.011 228 A HN 0.653 nan 8.150 nan 0.000 0.494 229 A N 2.157 124.903 122.820 -0.123 0.000 1.943 229 A HA 0.264 4.584 4.320 0.000 0.000 0.213 229 A C 0.967 178.261 177.584 -0.483 0.000 1.181 229 A CA 0.787 52.633 52.037 -0.318 0.000 0.653 229 A CB -0.157 18.597 19.000 -0.410 0.000 0.833 229 A HN 0.867 nan 8.150 nan 0.000 0.451 230 H N -2.309 116.760 119.070 -0.003 0.000 2.834 230 H HA 0.304 4.860 4.556 0.000 0.000 0.369 230 H C 0.409 175.718 175.328 -0.033 0.000 1.174 230 H CA -0.473 55.565 56.048 -0.017 0.000 1.165 230 H CB 1.043 30.791 29.762 -0.022 0.000 1.820 230 H HN 0.283 nan 8.280 nan 0.000 0.558 231 Q N 0.272 120.130 119.800 0.096 0.000 1.954 231 Q HA -0.156 4.184 4.340 0.000 0.000 0.215 231 Q C -0.332 175.635 176.000 -0.055 0.000 1.026 231 Q CA 2.688 58.496 55.803 0.008 0.000 0.881 231 Q CB -0.021 28.708 28.738 -0.015 0.000 0.977 231 Q HN 0.467 nan 8.270 nan 0.000 0.416 232 V N 0.281 120.121 119.914 -0.122 0.000 3.418 232 V HA -0.242 3.878 4.120 0.000 0.000 0.479 232 V C -0.509 175.322 176.094 -0.438 0.000 0.682 232 V CA 1.148 63.268 62.300 -0.300 0.000 2.011 232 V CB -1.074 30.563 31.823 -0.310 0.000 2.457 232 V HN 0.526 nan 8.190 nan 0.000 0.501 233 R N 4.831 125.030 120.500 -0.502 0.000 2.445 233 R HA 0.745 5.085 4.340 0.000 0.000 0.308 233 R C -1.089 174.814 176.300 -0.662 0.000 0.961 233 R CA -0.732 55.096 56.100 -0.452 0.000 0.862 233 R CB 1.128 31.276 30.300 -0.253 0.000 1.144 233 R HN 0.436 nan 8.270 nan 0.000 0.447 234 F N 3.233 122.947 119.950 -0.393 0.000 2.385 234 F HA 0.464 4.991 4.527 0.000 0.000 0.360 234 F C 0.578 176.129 175.800 -0.415 0.000 1.122 234 F CA -0.651 57.066 58.000 -0.472 0.000 1.090 234 F CB 1.527 40.034 39.000 -0.822 0.000 1.150 234 F HN 0.285 nan 8.300 nan 0.000 0.472 235 R N 4.154 124.553 120.500 -0.168 0.000 2.229 235 R HA 0.545 4.885 4.340 0.000 0.000 0.332 235 R C -0.916 175.184 176.300 -0.333 0.000 0.989 235 R CA -0.516 55.403 56.100 -0.302 0.000 0.842 235 R CB 0.910 31.087 30.300 -0.205 0.000 1.119 235 R HN 0.626 nan 8.270 nan 0.000 0.456 236 I N 4.594 124.842 120.570 -0.538 0.000 2.312 236 I HA 0.221 4.391 4.170 0.000 0.000 0.290 236 I C -0.685 175.095 176.117 -0.562 0.000 1.008 236 I CA -0.557 60.488 61.300 -0.426 0.000 1.226 236 I CB 0.650 38.293 38.000 -0.594 0.000 1.371 236 I HN 0.413 nan 8.210 nan 0.000 0.468 237 Y N 4.791 125.021 120.300 -0.116 0.000 2.360 237 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 237 Y C 0.362 176.173 175.900 -0.150 0.000 1.039 237 Y CA -0.783 57.221 58.100 -0.160 0.000 1.109 237 Y CB 1.802 40.166 38.460 -0.159 0.000 1.201 237 Y HN 0.568 nan 8.280 nan 0.000 0.458 238 A N 3.856 126.575 122.820 -0.169 0.000 2.343 238 A HA 0.618 4.938 4.320 0.000 0.000 0.316 238 A C -0.996 176.360 177.584 -0.381 0.000 1.104 238 A CA -0.968 50.817 52.037 -0.419 0.000 0.768 238 A CB 1.038 19.651 19.000 -0.645 0.000 1.213 238 A HN 0.696 nan 8.150 nan 0.000 0.456 239 K N 3.965 124.151 120.400 -0.358 0.000 2.339 239 K HA 0.545 4.865 4.320 0.000 0.000 0.264 239 K C -1.206 175.226 176.600 -0.280 0.000 0.986 239 K CA -0.430 55.694 56.287 -0.272 0.000 0.866 239 K CB 0.667 33.046 32.500 -0.202 0.000 1.103 239 K HN 0.722 nan 8.250 nan 0.000 0.441 240 I N 5.912 126.304 120.570 -0.297 0.000 2.416 240 I HA 0.101 4.271 4.170 0.000 0.000 0.288 240 I C 0.034 176.028 176.117 -0.205 0.000 1.051 240 I CA 0.063 61.149 61.300 -0.358 0.000 1.375 240 I CB 0.624 38.247 38.000 -0.629 0.000 1.407 240 I HN 0.593 nan 8.210 nan 0.000 0.516 241 K N 4.163 124.469 120.400 -0.157 0.000 2.512 241 K HA 0.507 4.827 4.320 0.000 0.000 0.263 241 K C -0.617 175.882 176.600 -0.169 0.000 0.966 241 K CA -0.913 55.227 56.287 -0.246 0.000 0.851 241 K CB 1.421 33.637 32.500 -0.474 0.000 1.395 241 K HN 0.672 nan 8.250 nan 0.000 0.440 242 H N -0.805 118.315 119.070 0.085 0.000 2.819 242 H HA -0.119 4.437 4.556 0.000 0.000 0.315 242 H C -1.036 174.342 175.328 0.084 0.000 1.242 242 H CA 0.482 56.576 56.048 0.078 0.000 1.157 242 H CB -1.690 28.127 29.762 0.091 0.000 1.451 242 H HN 0.741 nan 8.280 nan 0.000 0.430 243 T N 0.692 115.331 114.554 0.141 0.000 2.869 243 T HA 0.465 4.815 4.350 0.000 0.000 0.295 243 T C 0.546 175.204 174.700 -0.070 0.000 0.987 243 T CA -0.537 61.607 62.100 0.074 0.000 1.109 243 T CB 1.799 70.688 68.868 0.035 0.000 0.932 243 T HN 0.295 nan 8.240 nan 0.000 0.518 244 S N 1.323 116.914 115.700 -0.181 0.000 2.594 244 S HA 0.562 5.032 4.470 0.000 0.000 0.296 244 S C -0.603 173.570 174.600 -0.712 0.000 1.124 244 S CA -0.772 57.113 58.200 -0.525 0.000 1.011 244 S CB 0.809 63.657 63.200 -0.587 0.000 1.016 244 S HN 0.836 nan 8.310 nan 0.000 0.485 245 C N 3.330 122.100 119.300 -0.883 0.000 2.561 245 C HA 0.711 5.171 4.460 0.000 0.000 0.319 245 C C -0.817 173.809 174.990 -0.606 0.000 1.198 245 C CA -0.788 57.810 59.018 -0.700 0.000 1.665 245 C CB 0.672 27.694 27.740 -1.196 0.000 2.258 245 C HN 0.834 nan 8.230 nan 0.000 0.493 246 W N 1.462 122.820 121.300 0.096 0.000 3.032 246 W HA 0.545 5.205 4.660 0.000 0.000 0.335 246 W C -0.610 176.082 176.519 0.289 0.000 1.154 246 W CA -1.074 56.396 57.345 0.209 0.000 1.204 246 W CB 0.881 30.493 29.460 0.253 0.000 1.416 246 W HN 0.666 nan 8.180 nan 0.000 0.521 247 I N 2.308 123.168 120.570 0.482 0.000 7.874 247 I HA -0.243 3.927 4.170 0.000 0.000 0.126 247 I C -2.104 174.188 176.117 0.292 0.000 1.833 247 I CA -0.166 61.325 61.300 0.318 0.000 2.070 247 I CB -0.737 37.397 38.000 0.223 0.000 3.702 247 I HN -0.124 nan 8.210 nan 0.000 0.179 248 P HA 0.258 nan 4.420 nan 0.000 0.271 248 P C -0.445 176.874 177.300 0.031 0.000 1.218 248 P CA 0.183 63.336 63.100 0.088 0.000 0.780 248 P CB 0.803 32.547 31.700 0.073 0.000 0.901 249 R N 0.734 121.212 120.500 -0.037 0.000 2.912 249 R HA 0.684 5.024 4.340 0.000 0.000 0.262 249 R C -0.370 175.854 176.300 -0.127 0.000 1.057 249 R CA -1.154 54.911 56.100 -0.057 0.000 0.981 249 R CB 1.538 31.801 30.300 -0.062 0.000 1.201 249 R HN 0.452 nan 8.270 nan 0.000 0.484 250 A N 3.035 125.767 122.820 -0.146 0.000 2.451 250 A HA 0.281 4.601 4.320 0.000 0.000 0.266 250 A C -1.846 175.517 177.584 -0.368 0.000 1.119 250 A CA -1.000 50.904 52.037 -0.222 0.000 0.786 250 A CB -0.448 18.455 19.000 -0.162 0.000 1.061 250 A HN 0.408 nan 8.150 nan 0.000 0.503 251 P HA 0.205 nan 4.420 nan 0.000 0.274 251 P C -0.244 176.770 177.300 -0.476 0.000 1.246 251 P CA -0.647 61.990 63.100 -0.771 0.000 0.795 251 P CB 0.508 31.269 31.700 -1.565 0.000 1.006 252 R N 1.562 121.834 120.500 -0.381 0.000 2.502 252 R HA -0.019 4.322 4.340 0.000 0.000 0.292 252 R C 1.132 177.232 176.300 -0.333 0.000 0.998 252 R CA 0.983 56.885 56.100 -0.330 0.000 1.056 252 R CB -0.096 30.016 30.300 -0.315 0.000 0.939 252 R HN 0.364 nan 8.270 nan 0.000 0.411 253 Q N 2.907 122.511 119.800 -0.327 0.000 2.471 253 Q HA 0.293 4.633 4.340 0.000 0.000 0.241 253 Q C 0.062 175.909 176.000 -0.254 0.000 0.886 253 Q CA 0.758 56.404 55.803 -0.262 0.000 0.953 253 Q CB 0.321 28.919 28.738 -0.232 0.000 1.108 253 Q HN 0.653 nan 8.270 nan 0.000 0.575 254 A N 2.877 125.506 122.820 -0.319 0.000 2.322 254 A HA 0.505 4.825 4.320 0.000 0.000 0.269 254 A C -2.265 175.158 177.584 -0.269 0.000 1.094 254 A CA -1.030 50.859 52.037 -0.247 0.000 0.807 254 A CB -0.151 18.681 19.000 -0.280 0.000 1.047 254 A HN -0.087 nan 8.150 nan 0.000 0.487 255 P HA 0.254 nan 4.420 nan 0.000 0.274 255 P C -1.136 176.098 177.300 -0.110 0.000 1.231 255 P CA 0.099 63.119 63.100 -0.133 0.000 0.790 255 P CB 0.216 31.904 31.700 -0.021 0.000 0.951 256 Y N 1.418 121.737 120.300 0.031 0.000 2.359 256 Y HA 0.135 4.685 4.550 0.000 0.000 0.334 256 Y C 1.648 177.561 175.900 0.021 0.000 1.058 256 Y CA 0.427 58.546 58.100 0.032 0.000 1.244 256 Y CB 0.647 39.113 38.460 0.010 0.000 1.187 256 Y HN 0.230 nan 8.280 nan 0.000 0.510 257 K N 1.959 122.471 120.400 0.186 0.000 2.262 257 K HA 0.187 4.507 4.320 0.000 0.000 0.200 257 K C 0.047 176.686 176.600 0.065 0.000 1.058 257 K CA 0.673 57.019 56.287 0.099 0.000 0.974 257 K CB 0.401 32.945 32.500 0.073 0.000 0.910 257 K HN 0.532 nan 8.250 nan 0.000 0.484 258 K N 0.518 120.963 120.400 0.075 0.000 2.340 258 K HA 0.327 4.647 4.320 0.000 0.000 0.244 258 K C 0.749 177.318 176.600 -0.053 0.000 0.973 258 K CA -0.530 55.770 56.287 0.021 0.000 0.828 258 K CB 2.455 34.988 32.500 0.055 0.000 1.226 258 K HN -0.169 nan 8.250 nan 0.000 0.437 259 R N 0.376 120.773 120.500 -0.173 0.000 2.119 259 R HA -0.029 4.311 4.340 0.000 0.000 0.222 259 R C 0.495 176.457 176.300 -0.563 0.000 1.088 259 R CA 1.553 57.390 56.100 -0.438 0.000 0.984 259 R CB 0.178 30.086 30.300 -0.654 0.000 0.884 259 R HN 0.552 nan 8.270 nan 0.000 0.447 260 Y N 0.206 120.517 120.300 0.018 0.000 2.507 260 Y HA 0.239 4.789 4.550 0.000 0.000 0.254 260 Y C -0.372 175.570 175.900 0.071 0.000 1.171 260 Y CA -0.659 57.469 58.100 0.046 0.000 1.238 260 Y CB 0.198 38.679 38.460 0.034 0.000 1.148 260 Y HN 0.240 nan 8.280 nan 0.000 0.525 261 N N -1.504 117.295 118.700 0.165 0.000 2.853 261 N HA 0.306 5.046 4.740 0.000 0.000 0.258 261 N C -0.789 174.826 175.510 0.174 0.000 1.444 261 N CA -0.831 52.317 53.050 0.163 0.000 0.837 261 N CB 0.495 39.082 38.487 0.166 0.000 1.489 261 N HN -0.046 nan 8.380 nan 0.000 0.529 262 L N 0.297 121.638 121.223 0.196 0.000 2.791 262 L HA 0.320 4.660 4.340 0.000 0.000 0.239 262 L C 0.391 177.434 176.870 0.289 0.000 1.203 262 L CA -0.661 54.329 54.840 0.250 0.000 1.002 262 L CB -0.277 41.915 42.059 0.221 0.000 1.295 262 L HN 0.525 nan 8.230 nan 0.000 0.504 263 V N -1.075 118.962 119.914 0.204 0.000 2.872 263 V HA 0.192 4.312 4.120 0.000 0.000 0.307 263 V C -0.122 176.084 176.094 0.186 0.000 1.072 263 V CA -0.332 62.037 62.300 0.116 0.000 1.148 263 V CB 0.140 31.970 31.823 0.011 0.000 0.954 263 V HN 0.240 nan 8.190 nan 0.000 0.490 264 F N 1.057 121.015 119.950 0.012 0.000 2.629 264 F HA 0.781 5.308 4.527 0.000 0.000 0.316 264 F C 1.070 176.864 175.800 -0.009 0.000 1.081 264 F CA -0.710 57.282 58.000 -0.013 0.000 0.954 264 F CB 1.036 40.008 39.000 -0.045 0.000 1.337 264 F HN 0.410 nan 8.300 nan 0.000 0.474 265 S N 0.268 116.029 115.700 0.102 0.000 2.362 265 S HA 0.200 4.670 4.470 0.000 0.000 0.221 265 S C 1.508 176.134 174.600 0.044 0.000 1.032 265 S CA 1.087 59.296 58.200 0.015 0.000 0.973 265 S CB -1.095 62.128 63.200 0.039 0.000 0.849 265 S HN 1.782 nan 8.310 nan 0.000 0.465 266 G N 2.450 111.384 108.800 0.224 0.000 2.386 266 G HA2 -0.235 3.725 3.960 0.000 0.000 0.295 266 G HA3 -0.235 3.725 3.960 0.000 0.000 0.295 266 G C 0.148 175.107 174.900 0.098 0.000 0.979 266 G CA 0.699 45.940 45.100 0.236 0.000 1.193 266 G HN 0.501 nan 8.290 nan 0.000 0.508 267 D N -0.229 120.207 120.400 0.060 0.000 2.107 267 D HA 0.013 4.653 4.640 0.000 0.000 0.204 267 D C 1.546 177.864 176.300 0.030 0.000 0.978 267 D CA 1.345 55.364 54.000 0.032 0.000 0.852 267 D CB -0.067 40.745 40.800 0.021 0.000 1.008 267 D HN 0.413 nan 8.370 nan 0.000 0.458 268 S N 0.977 116.694 115.700 0.027 0.000 2.452 268 S HA 0.083 4.553 4.470 0.000 0.000 0.284 268 S C -0.615 173.998 174.600 0.023 0.000 1.171 268 S CA -0.663 57.548 58.200 0.019 0.000 1.064 268 S CB 0.600 63.807 63.200 0.011 0.000 0.967 268 S HN -0.066 nan 8.310 nan 0.000 0.484 269 D N 5.097 125.509 120.400 0.022 0.000 2.551 269 D HA 0.208 4.848 4.640 0.000 0.000 0.223 269 D C 0.465 176.766 176.300 0.001 0.000 1.144 269 D CA 0.203 54.215 54.000 0.019 0.000 1.025 269 D CB -0.210 40.604 40.800 0.023 0.000 1.085 269 D HN 0.618 nan 8.370 nan 0.000 0.506 270 R N -0.294 120.201 120.500 -0.008 0.000 2.690 270 R HA 0.453 4.793 4.340 0.000 0.000 0.269 270 R C -0.787 175.495 176.300 -0.029 0.000 1.037 270 R CA -0.707 55.382 56.100 -0.017 0.000 0.877 270 R CB 0.437 30.731 30.300 -0.010 0.000 1.255 270 R HN -0.026 nan 8.270 nan 0.000 0.467 271 I N -0.011 120.538 120.570 -0.036 0.000 3.739 271 I HA 0.134 4.304 4.170 0.000 0.000 0.272 271 I C 1.028 177.124 176.117 -0.035 0.000 1.167 271 I CA -0.009 61.263 61.300 -0.046 0.000 1.386 271 I CB 0.672 38.632 38.000 -0.067 0.000 1.490 271 I HN 0.776 nan 8.210 nan 0.000 0.452 272 C N 0.584 119.866 119.300 -0.029 0.000 2.470 272 C HA 0.519 4.979 4.460 0.000 0.000 0.350 272 C C 1.072 176.053 174.990 -0.016 0.000 1.341 272 C CA -0.751 58.254 59.018 -0.023 0.000 2.440 272 C CB 0.696 28.423 27.740 -0.021 0.000 2.295 272 C HN 0.248 nan 8.230 nan 0.000 0.645 273 S N 1.292 116.984 115.700 -0.013 0.000 2.585 273 S HA 0.243 4.713 4.470 0.000 0.000 0.273 273 S C 0.011 174.610 174.600 -0.002 0.000 1.339 273 S CA -0.154 58.041 58.200 -0.007 0.000 1.028 273 S CB 0.033 63.229 63.200 -0.008 0.000 0.906 273 S HN 0.837 nan 8.310 nan 0.000 0.528 274 N N 0.841 119.542 118.700 0.002 0.000 2.482 274 N HA 0.582 5.322 4.740 0.000 0.000 0.279 274 N C -0.153 175.366 175.510 0.014 0.000 1.182 274 N CA -0.806 52.248 53.050 0.007 0.000 0.969 274 N CB 0.748 39.239 38.487 0.006 0.000 1.201 274 N HN 0.578 nan 8.380 nan 0.000 0.523 275 R N -0.598 119.914 120.500 0.020 0.000 2.799 275 R HA 0.658 4.998 4.340 0.000 0.000 0.270 275 R C -0.299 176.016 176.300 0.025 0.000 1.010 275 R CA -0.852 55.266 56.100 0.029 0.000 0.916 275 R CB 0.878 31.207 30.300 0.048 0.000 1.228 275 R HN 0.529 nan 8.270 nan 0.000 0.469 276 A N 1.034 123.869 122.820 0.025 0.000 1.855 276 A HA -0.018 4.302 4.320 0.000 0.000 0.215 276 A C 0.970 178.562 177.584 0.014 0.000 1.191 276 A CA 1.814 53.861 52.037 0.017 0.000 0.613 276 A CB -0.308 18.700 19.000 0.014 0.000 0.829 276 A HN 0.679 nan 8.150 nan 0.000 0.442 277 S N -2.401 113.310 115.700 0.017 0.000 2.599 277 S HA 0.604 5.074 4.470 0.000 0.000 0.287 277 S C 0.300 174.913 174.600 0.021 0.000 1.105 277 S CA -0.671 57.535 58.200 0.011 0.000 0.899 277 S CB 1.154 64.352 63.200 -0.002 0.000 1.100 277 S HN 0.252 nan 8.310 nan 0.000 0.482 278 L N 2.125 123.359 121.223 0.017 0.000 2.558 278 L HA 0.154 4.494 4.340 0.000 0.000 0.225 278 L C 1.629 178.511 176.870 0.020 0.000 1.128 278 L CA 0.494 55.350 54.840 0.027 0.000 0.868 278 L CB -0.163 41.908 42.059 0.020 0.000 1.006 278 L HN 0.643 nan 8.230 nan 0.000 0.454 279 T N -0.962 113.589 114.554 -0.005 0.000 3.069 279 T HA 0.112 4.462 4.350 0.000 0.000 0.252 279 T C 0.423 175.067 174.700 -0.093 0.000 1.053 279 T CA 0.165 62.243 62.100 -0.036 0.000 0.964 279 T CB 0.085 68.933 68.868 -0.033 0.000 1.005 279 T HN 0.411 nan 8.240 nan 0.000 0.532 280 S N -0.197 115.453 115.700 -0.084 0.000 2.570 280 S HA 0.703 5.173 4.470 0.000 0.000 0.270 280 S C -1.274 173.308 174.600 -0.031 0.000 1.149 280 S CA -0.985 57.112 58.200 -0.171 0.000 0.837 280 S CB 1.066 64.203 63.200 -0.104 0.000 1.124 280 S HN 0.033 nan 8.310 nan 0.000 0.465 281 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 281 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 281 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 281 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 281 Y HN 0.000 nan 8.280 nan 0.000 0.758