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 2vxx_1_B DATA FIRST_RESID 4 DATA SEQUENCE SALPRQAFGE MADTVILLEK ATTTPICEGM NRLLASFQAL YLQYQKHHFV DATA SEQUENCE VEGAEFYPLH QFFQDCYEQV QDHVHALGER LNGLGGVPVA GFQQLAALCC DATA SEQUENCE FTPEPEGAFN CRQMLSNDLQ AEQAIIGVLR QQATQAESLG DRATAYLYDQ DATA SEQUENCE ILLKTEERAY HIGHFLANDS LKV 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.599 174.600 -0.002 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 5 A N 3.464 126.282 122.820 -0.002 0.000 2.327 5 A HA 0.692 5.013 4.320 0.002 0.000 0.255 5 A C 0.331 177.915 177.584 0.000 0.000 1.099 5 A CA -0.244 51.793 52.037 -0.001 0.000 0.801 5 A CB 0.188 19.188 19.000 -0.001 0.000 1.062 5 A HN 0.793 nan 8.150 nan 0.000 0.496 6 L N 1.269 122.493 121.223 0.003 0.000 2.452 6 L HA 0.257 4.598 4.340 0.002 0.000 0.267 6 L C -1.404 175.470 176.870 0.006 0.000 1.188 6 L CA -1.392 53.452 54.840 0.005 0.000 0.821 6 L CB -0.024 42.039 42.059 0.007 0.000 1.102 6 L HN 0.607 nan 8.230 nan 0.000 0.470 7 P HA 0.143 nan 4.420 nan 0.000 0.272 7 P C -0.075 177.233 177.300 0.013 0.000 1.223 7 P CA -0.338 62.770 63.100 0.013 0.000 0.784 7 P CB 0.797 32.512 31.700 0.024 0.000 0.923 8 R N 0.181 120.688 120.500 0.011 0.000 2.115 8 R HA -0.053 4.288 4.340 0.002 0.000 0.230 8 R C 1.167 177.474 176.300 0.012 0.000 1.111 8 R CA 1.135 57.240 56.100 0.009 0.000 0.976 8 R CB 0.069 30.373 30.300 0.006 0.000 0.870 8 R HN 0.581 nan 8.270 nan 0.000 0.445 9 Q N 0.035 119.846 119.800 0.019 0.000 2.275 9 Q HA 0.434 4.775 4.340 0.002 0.000 0.266 9 Q C -1.642 174.383 176.000 0.042 0.000 1.002 9 Q CA -0.515 55.302 55.803 0.022 0.000 0.761 9 Q CB 2.033 30.782 28.738 0.018 0.000 1.255 9 Q HN 0.182 nan 8.270 nan 0.000 0.446 10 A N 3.424 126.268 122.820 0.041 0.000 2.386 10 A HA 0.288 4.609 4.320 0.002 0.000 0.248 10 A C -0.552 177.094 177.584 0.105 0.000 1.082 10 A CA -0.315 51.766 52.037 0.072 0.000 0.789 10 A CB 0.155 19.185 19.000 0.051 0.000 1.025 10 A HN 0.825 nan 8.150 nan 0.000 0.490 11 F N 1.522 121.467 119.950 -0.009 0.000 2.572 11 F HA 0.394 4.922 4.527 0.002 0.000 0.370 11 F C 1.483 177.280 175.800 -0.005 0.000 1.103 11 F CA 1.421 59.416 58.000 -0.008 0.000 1.286 11 F CB 0.495 39.489 39.000 -0.011 0.000 1.105 11 F HN 1.112 nan 8.300 nan 0.000 0.583 12 G N 3.041 111.426 108.800 -0.691 0.000 2.179 12 G HA2 -0.237 3.724 3.960 0.002 0.000 0.260 12 G HA3 -0.237 3.724 3.960 0.002 0.000 0.260 12 G C -0.226 174.544 174.900 -0.218 0.000 0.977 12 G CA 0.120 44.928 45.100 -0.486 0.000 0.641 12 G HN 0.579 nan 8.290 nan 0.000 0.533 13 E N 0.415 120.530 120.200 -0.142 0.000 2.191 13 E HA 0.582 4.933 4.350 0.002 0.000 0.278 13 E C 0.328 176.887 176.600 -0.069 0.000 0.972 13 E CA -0.626 55.728 56.400 -0.076 0.000 0.804 13 E CB 1.147 30.826 29.700 -0.035 0.000 1.110 13 E HN 0.158 nan 8.360 nan 0.000 0.394 14 M N 1.507 121.075 119.600 -0.054 0.000 2.209 14 M HA 0.452 4.933 4.480 0.002 0.000 0.355 14 M C 0.037 176.322 176.300 -0.025 0.000 1.171 14 M CA -0.755 54.520 55.300 -0.042 0.000 1.069 14 M CB 1.163 33.739 32.600 -0.039 0.000 1.622 14 M HN 0.520 nan 8.290 nan 0.000 0.459 15 A N 2.717 125.526 122.820 -0.019 0.000 2.281 15 A HA 0.570 4.891 4.320 0.002 0.000 0.329 15 A C -0.254 177.323 177.584 -0.011 0.000 1.122 15 A CA -0.714 51.316 52.037 -0.012 0.000 0.850 15 A CB 0.583 19.578 19.000 -0.008 0.000 1.207 15 A HN 0.730 nan 8.150 nan 0.000 0.495 16 D N 0.585 120.980 120.400 -0.009 0.000 2.382 16 D HA 0.307 4.948 4.640 0.002 0.000 0.240 16 D C -0.007 176.288 176.300 -0.008 0.000 1.146 16 D CA 0.867 54.862 54.000 -0.008 0.000 0.897 16 D CB 1.047 41.843 40.800 -0.007 0.000 1.197 16 D HN 0.421 nan 8.370 nan 0.000 0.432 17 T N 0.278 114.827 114.554 -0.008 0.000 2.895 17 T HA 0.207 4.558 4.350 0.002 0.000 0.283 17 T C 1.130 175.825 174.700 -0.007 0.000 1.014 17 T CA -0.776 61.320 62.100 -0.008 0.000 1.037 17 T CB 1.290 70.153 68.868 -0.008 0.000 1.006 17 T HN 0.026 nan 8.240 nan 0.000 0.468 18 V N 5.030 124.940 119.914 -0.007 0.000 3.141 18 V HA 0.024 4.145 4.120 0.002 0.000 0.265 18 V C 1.824 177.913 176.094 -0.009 0.000 1.126 18 V CA 1.419 63.715 62.300 -0.007 0.000 1.141 18 V CB -0.650 31.169 31.823 -0.007 0.000 0.743 18 V HN 0.842 nan 8.190 nan 0.000 0.492 19 I N -2.514 118.051 120.570 -0.010 0.000 3.806 19 I HA 0.265 4.436 4.170 0.002 0.000 0.321 19 I C 0.431 176.541 176.117 -0.011 0.000 1.315 19 I CA -0.087 61.206 61.300 -0.012 0.000 1.148 19 I CB -0.268 37.723 38.000 -0.014 0.000 1.028 19 I HN 0.092 nan 8.210 nan 0.000 0.415 20 L N 0.470 121.687 121.223 -0.009 0.000 3.548 20 L HA -0.185 4.156 4.340 0.002 0.000 0.443 20 L C -0.719 176.146 176.870 -0.008 0.000 1.286 20 L CA 0.321 55.156 54.840 -0.008 0.000 0.863 20 L CB -2.204 39.849 42.059 -0.009 0.000 1.734 20 L HN 0.422 nan 8.230 nan 0.000 0.873 21 L N 0.009 121.227 121.223 -0.008 0.000 2.341 21 L HA 0.551 4.892 4.340 0.002 0.000 0.278 21 L C 0.805 177.671 176.870 -0.005 0.000 1.005 21 L CA -0.785 54.051 54.840 -0.006 0.000 0.818 21 L CB 1.757 43.812 42.059 -0.006 0.000 1.259 21 L HN 0.024 nan 8.230 nan 0.000 0.418 22 E N 1.938 122.135 120.200 -0.004 0.000 2.392 22 E HA 0.070 4.421 4.350 0.002 0.000 0.259 22 E C 0.501 177.098 176.600 -0.005 0.000 1.108 22 E CA -0.091 56.306 56.400 -0.004 0.000 0.916 22 E CB 1.054 30.752 29.700 -0.003 0.000 0.989 22 E HN 0.420 nan 8.360 nan 0.000 0.432 23 K N 1.020 121.415 120.400 -0.007 0.000 2.152 23 K HA -0.161 4.160 4.320 0.002 0.000 0.206 23 K C 1.787 178.383 176.600 -0.007 0.000 1.048 23 K CA 1.261 57.543 56.287 -0.009 0.000 0.933 23 K CB -0.068 32.425 32.500 -0.011 0.000 0.721 23 K HN 0.486 nan 8.250 nan 0.000 0.447 24 A N 0.730 123.547 122.820 -0.005 0.000 2.024 24 A HA -0.176 4.146 4.320 0.002 0.000 0.220 24 A C 2.074 179.659 177.584 0.001 0.000 1.164 24 A CA 2.048 54.083 52.037 -0.003 0.000 0.643 24 A CB -0.598 18.401 19.000 -0.001 0.000 0.806 24 A HN 0.253 nan 8.150 nan 0.000 0.451 25 T N -0.810 113.745 114.554 0.002 0.000 2.953 25 T HA -0.055 4.296 4.350 0.002 0.000 0.247 25 T C 2.240 176.944 174.700 0.007 0.000 1.029 25 T CA 1.731 63.835 62.100 0.006 0.000 1.144 25 T CB -0.489 68.382 68.868 0.005 0.000 0.870 25 T HN 0.772 nan 8.240 nan 0.000 0.446 26 T N 0.694 115.249 114.554 0.001 0.000 2.904 26 T HA -0.091 4.260 4.350 0.002 0.000 0.267 26 T C 2.056 176.755 174.700 -0.002 0.000 1.059 26 T CA 1.515 63.615 62.100 -0.000 0.000 1.137 26 T CB -1.004 67.860 68.868 -0.006 0.000 0.879 26 T HN 0.249 nan 8.240 nan 0.000 0.467 27 T N 3.184 117.734 114.554 -0.008 0.000 2.643 27 T HA -0.021 4.330 4.350 0.002 0.000 0.264 27 T C -0.308 174.386 174.700 -0.009 0.000 1.045 27 T CA 1.577 63.667 62.100 -0.017 0.000 1.155 27 T CB -1.307 67.548 68.868 -0.022 0.000 0.863 27 T HN 0.451 nan 8.240 nan 0.000 0.420 28 P HA 0.051 nan 4.420 nan 0.000 0.217 28 P C 1.554 178.873 177.300 0.031 0.000 1.150 28 P CA 0.970 64.077 63.100 0.011 0.000 0.832 28 P CB -0.245 31.464 31.700 0.015 0.000 0.787 29 I N -0.441 120.154 120.570 0.041 0.000 2.226 29 I HA -0.241 3.930 4.170 0.002 0.000 0.245 29 I C 2.589 178.752 176.117 0.078 0.000 1.100 29 I CA 1.367 62.712 61.300 0.074 0.000 1.374 29 I CB -0.758 37.276 38.000 0.057 0.000 1.057 29 I HN 0.021 nan 8.210 nan 0.000 0.413 30 C N 0.201 119.523 119.300 0.038 0.000 2.435 30 C HA -0.114 4.347 4.460 0.002 0.000 0.279 30 C C 2.796 177.800 174.990 0.024 0.000 1.321 30 C CA 0.509 59.544 59.018 0.029 0.000 1.752 30 C CB -0.856 26.882 27.740 -0.004 0.000 1.959 30 C HN 0.500 nan 8.230 nan 0.000 0.500 31 E N 1.223 121.426 120.200 0.005 0.000 2.038 31 E HA -0.147 4.204 4.350 0.002 0.000 0.195 31 E C 2.335 178.952 176.600 0.029 0.000 1.000 31 E CA 1.995 58.392 56.400 -0.005 0.000 0.803 31 E CB -0.626 29.065 29.700 -0.016 0.000 0.750 31 E HN 0.596 nan 8.360 nan 0.000 0.448 32 G N 1.004 109.834 108.800 0.049 0.000 2.408 32 G HA2 -0.256 3.705 3.960 0.002 0.000 0.217 32 G HA3 -0.256 3.705 3.960 0.002 0.000 0.217 32 G C 1.721 176.680 174.900 0.099 0.000 1.150 32 G CA 0.890 46.024 45.100 0.056 0.000 0.776 32 G HN 0.292 nan 8.290 nan 0.000 0.542 33 M N 0.388 120.086 119.600 0.163 0.000 2.159 33 M HA -0.034 4.447 4.480 0.002 0.000 0.263 33 M C 2.276 178.676 176.300 0.165 0.000 1.063 33 M CA 1.135 56.571 55.300 0.225 0.000 1.110 33 M CB -0.111 32.613 32.600 0.207 0.000 1.374 33 M HN 0.115 nan 8.290 nan 0.000 0.411 34 N N 0.390 119.161 118.700 0.118 0.000 2.244 34 N HA -0.110 4.631 4.740 0.002 0.000 0.183 34 N C 1.531 177.106 175.510 0.110 0.000 1.016 34 N CA 1.133 54.256 53.050 0.123 0.000 0.866 34 N CB -0.208 38.351 38.487 0.121 0.000 0.980 34 N HN 0.442 nan 8.380 nan 0.000 0.430 35 R N 0.168 120.713 120.500 0.075 0.000 2.092 35 R HA 0.024 4.365 4.340 0.002 0.000 0.231 35 R C 2.167 178.482 176.300 0.026 0.000 1.119 35 R CA 0.609 56.732 56.100 0.039 0.000 0.970 35 R CB -0.345 29.961 30.300 0.010 0.000 0.864 35 R HN 0.237 nan 8.270 nan 0.000 0.440 36 L N 0.497 121.750 121.223 0.051 0.000 2.072 36 L HA -0.156 4.185 4.340 0.002 0.000 0.205 36 L C 2.398 179.385 176.870 0.194 0.000 1.079 36 L CA 0.496 55.362 54.840 0.045 0.000 0.752 36 L CB -0.404 41.727 42.059 0.119 0.000 0.906 36 L HN 0.133 nan 8.230 nan 0.000 0.436 37 L N 0.386 121.749 121.223 0.233 0.000 1.989 37 L HA -0.210 4.131 4.340 0.002 0.000 0.211 37 L C 2.646 179.636 176.870 0.200 0.000 1.071 37 L CA 2.234 57.224 54.840 0.250 0.000 0.749 37 L CB -0.910 41.256 42.059 0.178 0.000 0.890 37 L HN 0.171 nan 8.230 nan 0.000 0.431 38 A N -1.426 121.468 122.820 0.124 0.000 1.908 38 A HA -0.218 4.103 4.320 0.002 0.000 0.218 38 A C 2.361 179.981 177.584 0.061 0.000 1.181 38 A CA 2.204 54.287 52.037 0.077 0.000 0.627 38 A CB -1.050 17.972 19.000 0.037 0.000 0.818 38 A HN 0.588 nan 8.150 nan 0.000 0.445 39 S N -0.707 115.011 115.700 0.030 0.000 2.356 39 S HA -0.111 4.360 4.470 0.002 0.000 0.223 39 S C 1.619 176.320 174.600 0.170 0.000 1.032 39 S CA 1.511 59.727 58.200 0.027 0.000 1.005 39 S CB -0.552 62.614 63.200 -0.057 0.000 0.867 39 S HN 0.508 nan 8.310 nan 0.000 0.449 40 F N 1.743 121.815 119.950 0.203 0.000 2.216 40 F HA -0.065 4.463 4.527 0.002 0.000 0.300 40 F C 2.652 178.589 175.800 0.228 0.000 1.085 40 F CA 0.881 59.013 58.000 0.220 0.000 1.326 40 F CB -0.750 38.371 39.000 0.202 0.000 1.027 40 F HN 0.133 nan 8.300 nan 0.000 0.497 41 Q N 0.280 120.295 119.800 0.359 0.000 2.079 41 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 41 Q C 2.302 178.485 176.000 0.304 0.000 0.974 41 Q CA 1.827 57.807 55.803 0.295 0.000 0.840 41 Q CB -0.569 28.280 28.738 0.184 0.000 0.898 41 Q HN 0.305 nan 8.270 nan 0.000 0.430 42 A N -0.186 122.757 122.820 0.204 0.000 1.898 42 A HA -0.125 4.196 4.320 0.002 0.000 0.216 42 A C 1.957 179.676 177.584 0.225 0.000 1.181 42 A CA 1.375 53.493 52.037 0.134 0.000 0.620 42 A CB -0.741 18.206 19.000 -0.089 0.000 0.819 42 A HN 0.439 nan 8.150 nan 0.000 0.442 43 L N -1.133 120.297 121.223 0.346 0.000 2.056 43 L HA -0.126 4.215 4.340 0.002 0.000 0.207 43 L C 2.335 179.275 176.870 0.117 0.000 1.078 43 L CA 2.383 57.318 54.840 0.159 0.000 0.749 43 L CB -1.024 41.112 42.059 0.129 0.000 0.901 43 L HN 0.591 nan 8.230 nan 0.000 0.433 44 Y N -0.447 119.960 120.300 0.178 0.000 2.114 44 Y HA -0.287 4.265 4.550 0.002 0.000 0.282 44 Y C 2.119 178.012 175.900 -0.011 0.000 1.165 44 Y CA 2.166 60.358 58.100 0.154 0.000 1.148 44 Y CB -0.504 38.034 38.460 0.130 0.000 0.972 44 Y HN 0.190 nan 8.280 nan 0.000 0.504 45 L N 0.327 121.295 121.223 -0.426 0.000 2.046 45 L HA -0.246 4.095 4.340 0.002 0.000 0.208 45 L C 2.827 179.424 176.870 -0.456 0.000 1.077 45 L CA 1.968 56.472 54.840 -0.561 0.000 0.747 45 L CB -0.724 41.220 42.059 -0.191 0.000 0.896 45 L HN 0.360 nan 8.230 nan 0.000 0.432 46 Q N -0.809 118.783 119.800 -0.347 0.000 2.020 46 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 46 Q C 2.300 177.851 176.000 -0.748 0.000 0.982 46 Q CA 1.860 57.352 55.803 -0.518 0.000 0.838 46 Q CB -0.180 28.287 28.738 -0.452 0.000 0.899 46 Q HN 0.353 nan 8.270 nan 0.000 0.423 47 Y N 0.922 120.941 120.300 -0.469 0.000 2.224 47 Y HA -0.240 4.311 4.550 0.002 0.000 0.289 47 Y C 2.401 178.123 175.900 -0.297 0.000 1.146 47 Y CA 1.649 59.566 58.100 -0.304 0.000 1.182 47 Y CB -0.542 37.920 38.460 0.004 0.000 0.983 47 Y HN 0.338 nan 8.280 nan 0.000 0.524 48 Q N 0.484 120.035 119.800 -0.415 0.000 2.050 48 Q HA -0.237 4.105 4.340 0.002 0.000 0.202 48 Q C 2.410 177.883 176.000 -0.879 0.000 0.980 48 Q CA 1.785 57.046 55.803 -0.905 0.000 0.840 48 Q CB -0.146 27.740 28.738 -1.420 0.000 0.898 48 Q HN 0.403 nan 8.270 nan 0.000 0.424 49 K N -0.458 119.599 120.400 -0.572 0.000 2.044 49 K HA -0.240 4.081 4.320 0.002 0.000 0.210 49 K C 1.729 178.287 176.600 -0.071 0.000 1.049 49 K CA 1.978 58.125 56.287 -0.234 0.000 0.927 49 K CB -0.256 32.161 32.500 -0.140 0.000 0.713 49 K HN 0.509 nan 8.250 nan 0.000 0.443 50 H N -1.968 116.912 119.070 -0.315 0.000 2.389 50 H HA -0.151 4.407 4.556 0.003 0.000 0.299 50 H C 2.258 177.425 175.328 -0.269 0.000 1.081 50 H CA 1.220 56.955 56.048 -0.523 0.000 1.345 50 H CB -0.106 28.873 29.762 -1.304 0.000 1.393 50 H HN 0.442 nan 8.280 nan 0.000 0.520 51 H N 0.442 119.477 119.070 -0.058 0.000 2.319 51 H HA -0.182 4.375 4.556 0.002 0.000 0.297 51 H C 1.657 177.202 175.328 0.361 0.000 1.097 51 H CA 1.910 58.074 56.048 0.192 0.000 1.285 51 H CB -0.217 29.575 29.762 0.050 0.000 1.368 51 H HN 0.168 nan 8.280 nan 0.000 0.495 52 F N -0.172 119.913 119.950 0.224 0.000 2.186 52 F HA -0.090 4.438 4.527 0.002 0.000 0.299 52 F C 2.683 178.579 175.800 0.159 0.000 1.090 52 F CA 1.320 59.423 58.000 0.172 0.000 1.307 52 F CB -0.910 38.166 39.000 0.127 0.000 1.019 52 F HN 0.319 nan 8.300 nan 0.000 0.489 53 V N -3.214 116.899 119.914 0.332 0.000 3.431 53 V HA 0.245 4.366 4.120 0.002 0.000 0.253 53 V C 0.941 177.157 176.094 0.203 0.000 1.184 53 V CA -0.162 62.272 62.300 0.222 0.000 1.104 53 V CB -0.487 31.439 31.823 0.171 0.000 0.799 53 V HN -0.083 nan 8.190 nan 0.000 0.462 54 V N 3.785 123.864 119.914 0.276 0.000 2.720 54 V HA 0.222 4.343 4.120 0.002 0.000 0.307 54 V C 0.248 176.559 176.094 0.362 0.000 1.071 54 V CA 1.063 63.562 62.300 0.331 0.000 1.199 54 V CB 0.204 32.332 31.823 0.509 0.000 0.900 54 V HN 0.970 nan 8.190 nan 0.000 0.494 55 E N 4.888 125.235 120.200 0.244 0.000 2.460 55 E HA 0.828 5.179 4.350 0.002 0.000 0.277 55 E C -0.082 176.602 176.600 0.140 0.000 1.010 55 E CA -0.596 55.876 56.400 0.121 0.000 0.838 55 E CB 1.666 31.337 29.700 -0.048 0.000 1.448 55 E HN 1.428 nan 8.360 nan 0.000 0.462 56 G N -0.392 108.452 108.800 0.074 0.000 2.526 56 G HA2 0.044 4.005 3.960 0.002 0.000 0.250 56 G HA3 0.044 4.005 3.960 0.002 0.000 0.250 56 G C 0.648 175.628 174.900 0.132 0.000 1.289 56 G CA 0.175 45.325 45.100 0.084 0.000 0.947 56 G HN 1.110 nan 8.290 nan 0.000 0.517 57 A N -0.905 121.977 122.820 0.104 0.000 2.024 57 A HA 0.172 4.493 4.320 0.002 0.000 0.220 57 A C 1.671 179.340 177.584 0.141 0.000 1.164 57 A CA 2.592 54.692 52.037 0.105 0.000 0.643 57 A CB -0.280 18.765 19.000 0.075 0.000 0.806 57 A HN 0.821 nan 8.150 nan 0.000 0.451 58 E N -1.451 118.843 120.200 0.158 0.000 2.585 58 E HA 0.252 4.603 4.350 0.002 0.000 0.206 58 E C 0.658 177.375 176.600 0.197 0.000 1.007 58 E CA -0.505 55.990 56.400 0.160 0.000 1.028 58 E CB -0.261 29.515 29.700 0.127 0.000 1.087 58 E HN 0.553 nan 8.360 nan 0.000 0.455 59 F N 0.534 120.552 119.950 0.114 0.000 2.063 59 F HA -0.339 4.189 4.527 0.002 0.000 0.298 59 F C 1.539 177.485 175.800 0.244 0.000 1.109 59 F CA 1.738 59.821 58.000 0.139 0.000 1.212 59 F CB -0.240 38.807 39.000 0.078 0.000 0.973 59 F HN 0.187 nan 8.300 nan 0.000 0.480 60 Y N 1.514 121.609 120.300 -0.341 0.000 2.133 60 Y HA -0.018 4.533 4.550 0.002 0.000 0.287 60 Y C -0.452 175.350 175.900 -0.163 0.000 1.134 60 Y CA 1.188 59.026 58.100 -0.437 0.000 1.133 60 Y CB -2.075 36.290 38.460 -0.159 0.000 0.987 60 Y HN 0.092 nan 8.280 nan 0.000 0.502 61 P HA -0.136 nan 4.420 nan 0.000 0.217 61 P C 1.863 179.164 177.300 0.001 0.000 1.151 61 P CA 1.592 64.720 63.100 0.047 0.000 0.828 61 P CB -0.062 31.729 31.700 0.151 0.000 0.788 62 L N -1.362 119.805 121.223 -0.093 0.000 2.056 62 L HA -0.165 4.177 4.340 0.002 0.000 0.207 62 L C 2.847 179.647 176.870 -0.116 0.000 1.078 62 L CA 1.384 56.027 54.840 -0.328 0.000 0.749 62 L CB -1.271 40.628 42.059 -0.267 0.000 0.901 62 L HN 0.024 nan 8.230 nan 0.000 0.433 63 H N -0.020 118.998 119.070 -0.086 0.000 2.321 63 H HA -0.280 4.277 4.556 0.002 0.000 0.295 63 H C 2.272 177.666 175.328 0.110 0.000 1.102 63 H CA 2.338 58.367 56.048 -0.032 0.000 1.266 63 H CB 0.065 29.540 29.762 -0.478 0.000 1.363 63 H HN 0.178 nan 8.280 nan 0.000 0.492 64 Q N -0.573 119.189 119.800 -0.063 0.000 2.083 64 Q HA -0.074 4.267 4.340 0.002 0.000 0.198 64 Q C 2.310 178.259 176.000 -0.084 0.000 0.969 64 Q CA 1.708 57.439 55.803 -0.121 0.000 0.838 64 Q CB -0.791 27.845 28.738 -0.171 0.000 0.900 64 Q HN 0.574 nan 8.270 nan 0.000 0.436 65 F N -0.476 119.349 119.950 -0.209 0.000 2.126 65 F HA -0.224 4.304 4.527 0.002 0.000 0.299 65 F C 1.288 176.917 175.800 -0.285 0.000 1.096 65 F CA 1.274 59.127 58.000 -0.246 0.000 1.255 65 F CB -0.134 38.706 39.000 -0.265 0.000 0.997 65 F HN 0.113 nan 8.300 nan 0.000 0.479 66 F N 0.745 120.615 119.950 -0.134 0.000 2.186 66 F HA -0.164 4.364 4.527 0.001 0.000 0.299 66 F C 2.617 178.201 175.800 -0.360 0.000 1.090 66 F CA 1.592 59.469 58.000 -0.206 0.000 1.307 66 F CB -1.339 37.763 39.000 0.170 0.000 1.019 66 F HN 0.123 nan 8.300 nan 0.000 0.489 67 Q N 0.396 120.034 119.800 -0.270 0.000 2.046 67 Q HA -0.179 4.162 4.340 0.002 0.000 0.200 67 Q C 1.746 177.224 176.000 -0.869 0.000 0.975 67 Q CA 1.833 57.114 55.803 -0.870 0.000 0.836 67 Q CB -0.095 28.167 28.738 -0.793 0.000 0.896 67 Q HN 0.208 nan 8.270 nan 0.000 0.428 68 D N -0.006 120.047 120.400 -0.579 0.000 2.116 68 D HA -0.189 4.453 4.640 0.002 0.000 0.193 68 D C 1.961 177.907 176.300 -0.591 0.000 0.998 68 D CA 1.395 55.089 54.000 -0.509 0.000 0.836 68 D CB -0.534 40.029 40.800 -0.395 0.000 0.951 68 D HN 0.356 nan 8.370 nan 0.000 0.449 69 C N 0.619 119.454 119.300 -0.775 0.000 2.436 69 C HA -0.157 4.304 4.460 0.002 0.000 0.277 69 C C 2.717 177.409 174.990 -0.496 0.000 1.241 69 C CA 0.807 59.299 59.018 -0.876 0.000 1.721 69 C CB -1.435 25.284 27.740 -1.702 0.000 2.043 69 C HN 0.541 nan 8.230 nan 0.000 0.472 70 Y N 1.517 121.613 120.300 -0.340 0.000 2.293 70 Y HA -0.074 4.477 4.550 0.002 0.000 0.291 70 Y C 2.102 177.998 175.900 -0.006 0.000 1.137 70 Y CA 1.526 59.620 58.100 -0.010 0.000 1.202 70 Y CB -0.886 37.599 38.460 0.043 0.000 0.990 70 Y HN 0.352 nan 8.280 nan 0.000 0.537 71 E N 0.516 120.523 120.200 -0.322 0.000 2.106 71 E HA -0.229 4.122 4.350 0.002 0.000 0.192 71 E C 2.214 178.678 176.600 -0.227 0.000 0.984 71 E CA 1.178 57.438 56.400 -0.234 0.000 0.806 71 E CB -0.112 29.362 29.700 -0.376 0.000 0.750 71 E HN 0.663 nan 8.360 nan 0.000 0.458 72 Q N 0.509 120.128 119.800 -0.302 0.000 2.123 72 Q HA -0.118 4.224 4.340 0.002 0.000 0.199 72 Q C 2.190 177.840 176.000 -0.583 0.000 0.966 72 Q CA 0.886 56.452 55.803 -0.395 0.000 0.845 72 Q CB 0.281 28.805 28.738 -0.356 0.000 0.907 72 Q HN 0.123 nan 8.270 nan 0.000 0.439 73 V N 1.200 120.933 119.914 -0.302 0.000 2.407 73 V HA -0.283 3.838 4.120 0.002 0.000 0.248 73 V C 2.377 178.362 176.094 -0.182 0.000 1.055 73 V CA 2.048 64.245 62.300 -0.171 0.000 1.049 73 V CB -0.645 31.347 31.823 0.282 0.000 0.662 73 V HN 0.473 nan 8.190 nan 0.000 0.455 74 Q N 0.688 120.432 119.800 -0.094 0.000 2.135 74 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 74 Q C 1.600 177.517 176.000 -0.137 0.000 0.981 74 Q CA 2.347 58.073 55.803 -0.128 0.000 0.856 74 Q CB -0.481 28.195 28.738 -0.105 0.000 0.902 74 Q HN 0.604 nan 8.270 nan 0.000 0.425 75 D N -0.485 119.778 120.400 -0.229 0.000 2.117 75 D HA -0.144 4.497 4.640 0.002 0.000 0.198 75 D C 1.695 177.909 176.300 -0.144 0.000 0.982 75 D CA 1.380 55.258 54.000 -0.204 0.000 0.828 75 D CB -0.295 40.341 40.800 -0.274 0.000 0.967 75 D HN 0.461 nan 8.370 nan 0.000 0.464 76 H N 0.081 119.007 119.070 -0.241 0.000 2.319 76 H HA -0.048 4.509 4.556 0.002 0.000 0.299 76 H C 2.425 177.612 175.328 -0.235 0.000 1.092 76 H CA 0.627 56.449 56.048 -0.377 0.000 1.302 76 H CB -0.804 28.379 29.762 -0.966 0.000 1.373 76 H HN 0.033 nan 8.280 nan 0.000 0.497 77 V N 0.810 120.686 119.914 -0.063 0.000 2.252 77 V HA -0.326 3.795 4.120 0.002 0.000 0.249 77 V C 2.387 178.512 176.094 0.051 0.000 1.056 77 V CA 2.349 64.666 62.300 0.029 0.000 1.022 77 V CB -0.810 31.011 31.823 -0.003 0.000 0.641 77 V HN 0.522 nan 8.190 nan 0.000 0.445 78 H N 0.012 119.046 119.070 -0.061 0.000 2.289 78 H HA -0.213 4.344 4.556 0.002 0.000 0.296 78 H C 2.234 177.548 175.328 -0.023 0.000 1.091 78 H CA 2.039 58.058 56.048 -0.048 0.000 1.274 78 H CB -0.147 29.576 29.762 -0.065 0.000 1.364 78 H HN 0.404 nan 8.280 nan 0.000 0.490 79 A N 0.709 123.652 122.820 0.204 0.000 1.883 79 A HA -0.170 4.151 4.320 0.002 0.000 0.217 79 A C 2.540 180.180 177.584 0.095 0.000 1.186 79 A CA 1.779 53.892 52.037 0.126 0.000 0.624 79 A CB -0.884 18.153 19.000 0.061 0.000 0.822 79 A HN 0.485 nan 8.150 nan 0.000 0.444 80 L N -1.032 120.248 121.223 0.095 0.000 2.056 80 L HA -0.082 4.260 4.340 0.002 0.000 0.207 80 L C 2.871 179.791 176.870 0.083 0.000 1.078 80 L CA 1.043 55.947 54.840 0.107 0.000 0.749 80 L CB -0.936 41.236 42.059 0.187 0.000 0.901 80 L HN 0.508 nan 8.230 nan 0.000 0.433 81 G N -0.476 108.362 108.800 0.062 0.000 2.418 81 G HA2 -0.288 3.673 3.960 0.002 0.000 0.217 81 G HA3 -0.288 3.673 3.960 0.002 0.000 0.217 81 G C 1.495 176.401 174.900 0.011 0.000 1.158 81 G CA 0.744 45.860 45.100 0.027 0.000 0.771 81 G HN 0.383 nan 8.290 nan 0.000 0.545 82 E N -0.263 119.944 120.200 0.012 0.000 2.112 82 E HA -0.042 4.309 4.350 0.002 0.000 0.190 82 E C 2.512 179.126 176.600 0.023 0.000 0.979 82 E CA 0.498 56.907 56.400 0.016 0.000 0.814 82 E CB 0.028 29.760 29.700 0.053 0.000 0.762 82 E HN 0.297 nan 8.360 nan 0.000 0.460 83 R N 0.685 121.202 120.500 0.028 0.000 2.073 83 R HA -0.096 4.245 4.340 0.002 0.000 0.234 83 R C 2.281 178.584 176.300 0.005 0.000 1.134 83 R CA 1.192 57.297 56.100 0.007 0.000 0.952 83 R CB -0.678 29.614 30.300 -0.014 0.000 0.850 83 R HN 0.250 nan 8.270 nan 0.000 0.433 84 L N 0.613 121.849 121.223 0.021 0.000 2.013 84 L HA -0.262 4.079 4.340 0.002 0.000 0.212 84 L C 2.058 178.938 176.870 0.017 0.000 1.073 84 L CA 2.267 57.123 54.840 0.027 0.000 0.753 84 L CB -0.519 41.571 42.059 0.052 0.000 0.890 84 L HN 0.407 nan 8.230 nan 0.000 0.432 85 N N -0.433 118.277 118.700 0.017 0.000 2.104 85 N HA -0.165 4.576 4.740 0.002 0.000 0.190 85 N C 1.759 177.272 175.510 0.004 0.000 1.024 85 N CA 1.605 54.661 53.050 0.011 0.000 0.853 85 N CB -0.375 38.116 38.487 0.006 0.000 1.008 85 N HN 0.354 nan 8.380 nan 0.000 0.424 86 G N 0.035 108.837 108.800 0.003 0.000 2.448 86 G HA2 -0.139 3.822 3.960 0.002 0.000 0.219 86 G HA3 -0.139 3.822 3.960 0.002 0.000 0.219 86 G C 1.358 176.255 174.900 -0.004 0.000 1.127 86 G CA 0.464 45.564 45.100 -0.001 0.000 0.766 86 G HN 0.342 nan 8.290 nan 0.000 0.552 87 L N -0.023 121.197 121.223 -0.005 0.000 2.552 87 L HA 0.241 4.582 4.340 0.002 0.000 0.227 87 L C 2.010 178.876 176.870 -0.007 0.000 1.146 87 L CA 0.598 55.433 54.840 -0.007 0.000 0.858 87 L CB 0.154 42.208 42.059 -0.008 0.000 0.969 87 L HN 0.390 nan 8.230 nan 0.000 0.451 88 G N -0.749 108.048 108.800 -0.006 0.000 2.148 88 G HA2 -0.174 3.788 3.960 0.002 0.000 0.203 88 G HA3 -0.174 3.788 3.960 0.002 0.000 0.203 88 G C 0.386 175.279 174.900 -0.012 0.000 0.993 88 G CA -0.273 44.822 45.100 -0.008 0.000 0.661 88 G HN 0.491 nan 8.290 nan 0.000 0.518 89 G N -1.371 107.423 108.800 -0.010 0.000 2.671 89 G HA2 0.728 4.689 3.960 0.002 0.000 0.275 89 G HA3 0.728 4.689 3.960 0.002 0.000 0.275 89 G C -0.636 174.266 174.900 0.002 0.000 1.368 89 G CA -0.134 44.954 45.100 -0.020 0.000 1.044 89 G HN 0.997 nan 8.290 nan 0.000 0.543 90 V N 2.075 121.993 119.914 0.007 0.000 2.443 90 V HA 0.375 4.496 4.120 0.002 0.000 0.293 90 V C -2.182 174.023 176.094 0.186 0.000 1.021 90 V CA -1.310 61.046 62.300 0.095 0.000 0.848 90 V CB 1.931 33.846 31.823 0.153 0.000 0.998 90 V HN 0.625 nan 8.190 nan 0.000 0.424 91 P HA 0.157 nan 4.420 nan 0.000 0.275 91 P C -0.152 177.264 177.300 0.194 0.000 1.227 91 P CA 0.076 63.272 63.100 0.160 0.000 0.781 91 P CB 1.670 33.413 31.700 0.072 0.000 0.906 92 V N 2.501 122.541 119.914 0.211 0.000 2.715 92 V HA 0.328 4.449 4.120 0.002 0.000 0.299 92 V C 0.940 176.987 176.094 -0.078 0.000 1.054 92 V CA 1.083 63.392 62.300 0.016 0.000 1.077 92 V CB 0.340 32.209 31.823 0.076 0.000 0.972 92 V HN 0.811 nan 8.190 nan 0.000 0.484 93 A N 4.601 127.306 122.820 -0.193 0.000 2.644 93 A HA 0.568 4.890 4.320 0.002 0.000 0.193 93 A C 0.840 178.238 177.584 -0.310 0.000 1.464 93 A CA 0.503 52.421 52.037 -0.198 0.000 1.095 93 A CB -0.275 18.625 19.000 -0.167 0.000 1.405 93 A HN 1.229 nan 8.150 nan 0.000 0.558 94 G N -1.186 107.419 108.800 -0.324 0.000 2.448 94 G HA2 0.448 4.409 3.960 0.002 0.000 0.285 94 G HA3 0.448 4.409 3.960 0.002 0.000 0.285 94 G C 0.327 175.075 174.900 -0.253 0.000 1.176 94 G CA -0.392 44.497 45.100 -0.352 0.000 0.852 94 G HN 0.016 nan 8.290 nan 0.000 0.530 95 F N -0.329 119.578 119.950 -0.071 0.000 2.186 95 F HA -0.057 4.472 4.527 0.002 0.000 0.299 95 F C 2.940 178.703 175.800 -0.062 0.000 1.090 95 F CA 1.210 59.177 58.000 -0.055 0.000 1.307 95 F CB -0.367 38.610 39.000 -0.039 0.000 1.019 95 F HN 0.480 nan 8.300 nan 0.000 0.489 96 Q N -0.473 119.391 119.800 0.108 0.000 2.020 96 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 96 Q C 2.226 178.228 176.000 0.004 0.000 0.982 96 Q CA 1.769 57.596 55.803 0.039 0.000 0.838 96 Q CB -0.348 28.396 28.738 0.011 0.000 0.899 96 Q HN 0.285 nan 8.270 nan 0.000 0.423 97 Q N 0.501 120.273 119.800 -0.046 0.000 2.172 97 Q HA -0.020 4.321 4.340 0.002 0.000 0.200 97 Q C 1.857 177.846 176.000 -0.018 0.000 0.964 97 Q CA 0.825 56.599 55.803 -0.049 0.000 0.855 97 Q CB 0.002 28.637 28.738 -0.172 0.000 0.918 97 Q HN 0.328 nan 8.270 nan 0.000 0.444 98 L N -0.645 120.565 121.223 -0.020 0.000 2.046 98 L HA -0.174 4.167 4.340 0.002 0.000 0.208 98 L C 2.241 179.107 176.870 -0.007 0.000 1.077 98 L CA 1.208 56.052 54.840 0.007 0.000 0.747 98 L CB -0.598 41.488 42.059 0.046 0.000 0.896 98 L HN 0.262 nan 8.230 nan 0.000 0.432 99 A N -0.280 122.542 122.820 0.003 0.000 1.898 99 A HA -0.121 4.200 4.320 0.002 0.000 0.216 99 A C 2.472 180.024 177.584 -0.053 0.000 1.181 99 A CA 1.590 53.604 52.037 -0.038 0.000 0.620 99 A CB -0.641 18.348 19.000 -0.019 0.000 0.819 99 A HN 0.400 nan 8.150 nan 0.000 0.442 100 A N -0.596 122.210 122.820 -0.022 0.000 1.968 100 A HA 0.121 4.442 4.320 0.002 0.000 0.217 100 A C 1.980 179.555 177.584 -0.015 0.000 1.169 100 A CA 1.285 53.314 52.037 -0.014 0.000 0.638 100 A CB -0.386 18.621 19.000 0.011 0.000 0.812 100 A HN 0.453 nan 8.150 nan 0.000 0.446 101 L N -1.042 120.176 121.223 -0.007 0.000 2.529 101 L HA 0.087 4.428 4.340 0.002 0.000 0.223 101 L C 1.056 177.901 176.870 -0.042 0.000 1.113 101 L CA -0.525 54.317 54.840 0.002 0.000 0.861 101 L CB -0.279 41.812 42.059 0.052 0.000 1.012 101 L HN 0.420 nan 8.230 nan 0.000 0.461 102 C N 1.082 120.322 119.300 -0.099 0.000 2.633 102 C HA -0.020 4.441 4.460 0.002 0.000 0.415 102 C C 2.188 177.061 174.990 -0.195 0.000 1.393 102 C CA -0.740 58.156 59.018 -0.202 0.000 1.700 102 C CB -0.116 27.406 27.740 -0.363 0.000 2.541 102 C HN 0.721 nan 8.230 nan 0.000 0.603 103 C N 5.294 124.516 119.300 -0.130 0.000 2.626 103 C HA 0.464 4.925 4.460 0.002 0.000 0.266 103 C C 0.249 175.270 174.990 0.052 0.000 1.317 103 C CA -0.548 58.450 59.018 -0.034 0.000 1.716 103 C CB -2.658 25.079 27.740 -0.006 0.000 1.819 103 C HN 0.814 nan 8.230 nan 0.000 0.578 104 F N -1.101 118.805 119.950 -0.073 0.000 2.664 104 F HA 0.725 5.253 4.527 0.002 0.000 0.329 104 F C -0.483 175.281 175.800 -0.060 0.000 1.090 104 F CA -1.050 56.909 58.000 -0.069 0.000 0.978 104 F CB 0.592 39.541 39.000 -0.085 0.000 1.378 104 F HN -0.260 nan 8.300 nan 0.000 0.495 105 T N 2.848 117.473 114.554 0.118 0.000 2.728 105 T HA 0.429 4.780 4.350 0.002 0.000 0.296 105 T C -2.523 172.243 174.700 0.110 0.000 0.940 105 T CA -0.949 61.150 62.100 -0.002 0.000 1.013 105 T CB 0.632 69.513 68.868 0.022 0.000 0.912 105 T HN 0.324 nan 8.240 nan 0.000 0.484 106 P HA 0.146 nan 4.420 nan 0.000 0.272 106 P C 0.075 177.397 177.300 0.037 0.000 1.230 106 P CA -0.597 62.541 63.100 0.063 0.000 0.788 106 P CB 0.515 32.164 31.700 -0.085 0.000 0.949 107 E N 2.571 122.787 120.200 0.028 0.000 2.414 107 E HA 0.059 4.410 4.350 0.002 0.000 0.263 107 E C -1.881 174.715 176.600 -0.006 0.000 1.000 107 E CA -1.414 54.948 56.400 -0.063 0.000 0.914 107 E CB -0.179 29.490 29.700 -0.052 0.000 0.948 107 E HN 0.264 nan 8.360 nan 0.000 0.444 108 P HA -0.005 nan 4.420 nan 0.000 0.271 108 P C -0.807 176.645 177.300 0.254 0.000 1.233 108 P CA -0.095 63.084 63.100 0.133 0.000 0.789 108 P CB 0.432 32.255 31.700 0.205 0.000 0.951 109 E N 0.375 120.673 120.200 0.162 0.000 2.415 109 E HA 0.401 4.752 4.350 0.002 0.000 0.262 109 E C 0.752 177.434 176.600 0.138 0.000 1.038 109 E CA 0.748 57.225 56.400 0.128 0.000 0.921 109 E CB -0.056 29.671 29.700 0.045 0.000 0.950 109 E HN 0.757 nan 8.360 nan 0.000 0.438 110 G N 0.029 108.868 108.800 0.066 0.000 2.484 110 G HA2 0.202 4.163 3.960 0.002 0.000 0.685 110 G HA3 0.202 4.163 3.960 0.002 0.000 0.685 110 G C -1.011 173.829 174.900 -0.100 0.000 1.294 110 G CA -0.501 44.537 45.100 -0.103 0.000 0.879 110 G HN 0.618 nan 8.290 nan 0.000 0.646 111 A N 0.701 123.409 122.820 -0.186 0.000 2.279 111 A HA 0.807 5.128 4.320 0.002 0.000 0.306 111 A C -0.055 177.392 177.584 -0.228 0.000 1.300 111 A CA -0.228 51.761 52.037 -0.080 0.000 0.925 111 A CB -0.064 18.916 19.000 -0.033 0.000 1.152 111 A HN 0.930 nan 8.150 nan 0.000 0.544 112 F N 1.594 121.540 119.950 -0.006 0.000 2.375 112 F HA 0.299 4.827 4.527 0.001 0.000 0.317 112 F C 1.395 177.178 175.800 -0.029 0.000 1.124 112 F CA -0.483 57.506 58.000 -0.018 0.000 1.050 112 F CB 0.988 39.973 39.000 -0.025 0.000 1.314 112 F HN 0.735 nan 8.300 nan 0.000 0.511 113 N N -0.240 118.572 118.700 0.186 0.000 2.424 113 N HA 0.062 4.803 4.740 0.002 0.000 0.257 113 N C 0.917 176.473 175.510 0.078 0.000 1.250 113 N CA -0.222 52.889 53.050 0.102 0.000 0.946 113 N CB 1.178 39.716 38.487 0.084 0.000 1.175 113 N HN 0.865 nan 8.380 nan 0.000 0.477 114 C N -0.017 119.328 119.300 0.076 0.000 2.435 114 C HA -0.012 4.449 4.460 0.002 0.000 0.279 114 C C 2.720 177.750 174.990 0.066 0.000 1.321 114 C CA 0.350 59.419 59.018 0.085 0.000 1.752 114 C CB -1.489 26.321 27.740 0.116 0.000 1.959 114 C HN 0.926 nan 8.230 nan 0.000 0.500 115 R N 1.009 121.545 120.500 0.060 0.000 2.081 115 R HA -0.138 4.203 4.340 0.002 0.000 0.235 115 R C 2.509 178.834 176.300 0.043 0.000 1.131 115 R CA 1.853 57.987 56.100 0.057 0.000 0.960 115 R CB -0.401 29.933 30.300 0.057 0.000 0.856 115 R HN 0.669 nan 8.270 nan 0.000 0.436 116 Q N -0.238 119.582 119.800 0.033 0.000 2.084 116 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 116 Q C 2.234 178.195 176.000 -0.066 0.000 0.978 116 Q CA 1.999 57.798 55.803 -0.006 0.000 0.844 116 Q CB -0.049 28.706 28.738 0.029 0.000 0.898 116 Q HN 0.399 nan 8.270 nan 0.000 0.426 117 M N 0.080 119.610 119.600 -0.116 0.000 2.080 117 M HA -0.205 4.276 4.480 0.002 0.000 0.260 117 M C 2.122 178.390 176.300 -0.053 0.000 1.068 117 M CA 1.471 56.553 55.300 -0.364 0.000 1.109 117 M CB -0.310 31.809 32.600 -0.801 0.000 1.342 117 M HN 0.242 nan 8.290 nan 0.000 0.405 118 L N -0.699 120.585 121.223 0.102 0.000 2.083 118 L HA -0.199 4.142 4.340 0.002 0.000 0.209 118 L C 2.572 179.530 176.870 0.147 0.000 1.083 118 L CA 1.062 56.036 54.840 0.223 0.000 0.752 118 L CB -0.559 41.600 42.059 0.167 0.000 0.899 118 L HN 0.268 nan 8.230 nan 0.000 0.433 119 S N -0.139 115.604 115.700 0.071 0.000 2.368 119 S HA -0.133 4.338 4.470 0.002 0.000 0.224 119 S C 1.711 176.314 174.600 0.005 0.000 1.029 119 S CA 1.218 59.441 58.200 0.038 0.000 0.988 119 S CB -0.375 62.834 63.200 0.016 0.000 0.838 119 S HN 0.447 nan 8.310 nan 0.000 0.462 120 N N 1.886 120.576 118.700 -0.016 0.000 2.104 120 N HA -0.097 4.644 4.740 0.002 0.000 0.190 120 N C 1.174 176.620 175.510 -0.105 0.000 1.024 120 N CA 1.250 54.269 53.050 -0.053 0.000 0.853 120 N CB -0.588 37.871 38.487 -0.046 0.000 1.008 120 N HN 0.358 nan 8.380 nan 0.000 0.424 121 D N 0.532 120.915 120.400 -0.028 0.000 2.117 121 D HA -0.095 4.546 4.640 0.002 0.000 0.198 121 D C 2.061 178.311 176.300 -0.084 0.000 0.982 121 D CA 0.344 54.270 54.000 -0.123 0.000 0.828 121 D CB -0.324 40.559 40.800 0.138 0.000 0.967 121 D HN 0.125 nan 8.370 nan 0.000 0.464 122 L N 1.089 122.328 121.223 0.026 0.000 2.046 122 L HA -0.168 4.173 4.340 0.002 0.000 0.208 122 L C 2.128 178.966 176.870 -0.054 0.000 1.077 122 L CA 1.709 56.566 54.840 0.028 0.000 0.747 122 L CB -0.593 41.507 42.059 0.068 0.000 0.896 122 L HN -0.037 nan 8.230 nan 0.000 0.432 123 Q N -0.752 118.998 119.800 -0.083 0.000 2.135 123 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 123 Q C 2.234 178.107 176.000 -0.213 0.000 0.981 123 Q CA 1.651 57.392 55.803 -0.103 0.000 0.856 123 Q CB -0.350 28.347 28.738 -0.069 0.000 0.902 123 Q HN 0.709 nan 8.270 nan 0.000 0.425 124 A N 1.261 123.812 122.820 -0.448 0.000 1.855 124 A HA -0.206 4.115 4.320 0.002 0.000 0.215 124 A C 1.947 179.221 177.584 -0.515 0.000 1.191 124 A CA 1.286 52.753 52.037 -0.950 0.000 0.613 124 A CB -0.346 17.635 19.000 -1.698 0.000 0.829 124 A HN 0.212 nan 8.150 nan 0.000 0.442 125 E N 0.077 120.096 120.200 -0.301 0.000 2.085 125 E HA -0.250 4.102 4.350 0.002 0.000 0.194 125 E C 2.171 178.716 176.600 -0.092 0.000 0.994 125 E CA 1.603 57.930 56.400 -0.122 0.000 0.801 125 E CB -0.458 29.243 29.700 0.002 0.000 0.743 125 E HN 0.788 nan 8.360 nan 0.000 0.453 126 Q N 0.215 119.967 119.800 -0.080 0.000 2.084 126 Q HA -0.093 4.248 4.340 0.002 0.000 0.202 126 Q C 2.184 178.153 176.000 -0.051 0.000 0.978 126 Q CA 1.495 57.271 55.803 -0.045 0.000 0.844 126 Q CB -0.186 28.535 28.738 -0.027 0.000 0.898 126 Q HN 0.254 nan 8.270 nan 0.000 0.426 127 A N 0.660 123.442 122.820 -0.065 0.000 1.930 127 A HA -0.158 4.163 4.320 0.002 0.000 0.217 127 A C 2.005 179.554 177.584 -0.059 0.000 1.175 127 A CA 1.116 53.135 52.037 -0.030 0.000 0.627 127 A CB -0.525 18.498 19.000 0.039 0.000 0.815 127 A HN 0.305 nan 8.150 nan 0.000 0.443 128 I N -0.475 120.028 120.570 -0.112 0.000 2.315 128 I HA -0.211 3.960 4.170 0.002 0.000 0.248 128 I C 2.231 178.261 176.117 -0.145 0.000 1.117 128 I CA 0.970 62.155 61.300 -0.192 0.000 1.404 128 I CB -0.269 37.514 38.000 -0.361 0.000 1.071 128 I HN 0.286 nan 8.210 nan 0.000 0.419 129 I N 0.799 121.316 120.570 -0.088 0.000 2.163 129 I HA -0.268 3.903 4.170 0.002 0.000 0.243 129 I C 2.680 178.762 176.117 -0.058 0.000 1.085 129 I CA 1.783 63.052 61.300 -0.052 0.000 1.347 129 I CB -0.897 37.092 38.000 -0.018 0.000 1.044 129 I HN 0.287 nan 8.210 nan 0.000 0.408 130 G N 0.355 109.122 108.800 -0.054 0.000 2.446 130 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 130 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 130 G C 1.674 176.532 174.900 -0.070 0.000 1.168 130 G CA 1.136 46.207 45.100 -0.048 0.000 0.771 130 G HN 0.273 nan 8.290 nan 0.000 0.551 131 V N 0.812 120.670 119.914 -0.094 0.000 2.358 131 V HA -0.075 4.046 4.120 0.002 0.000 0.246 131 V C 2.893 178.871 176.094 -0.193 0.000 1.047 131 V CA 1.246 63.472 62.300 -0.122 0.000 1.035 131 V CB -0.461 31.288 31.823 -0.123 0.000 0.658 131 V HN 0.323 nan 8.190 nan 0.000 0.452 132 L N -0.444 120.650 121.223 -0.214 0.000 2.013 132 L HA -0.241 4.100 4.340 0.002 0.000 0.212 132 L C 2.852 179.585 176.870 -0.230 0.000 1.073 132 L CA 1.890 56.550 54.840 -0.299 0.000 0.753 132 L CB -0.499 41.457 42.059 -0.172 0.000 0.890 132 L HN 0.252 nan 8.230 nan 0.000 0.432 133 R N -0.608 119.821 120.500 -0.118 0.000 2.073 133 R HA -0.184 4.157 4.340 0.002 0.000 0.234 133 R C 2.332 178.600 176.300 -0.055 0.000 1.134 133 R CA 1.517 57.580 56.100 -0.062 0.000 0.952 133 R CB -0.308 29.973 30.300 -0.033 0.000 0.850 133 R HN 0.486 nan 8.270 nan 0.000 0.433 134 Q N 0.013 119.773 119.800 -0.067 0.000 2.084 134 Q HA -0.185 4.156 4.340 0.002 0.000 0.202 134 Q C 2.163 178.138 176.000 -0.041 0.000 0.978 134 Q CA 1.103 56.879 55.803 -0.044 0.000 0.844 134 Q CB -0.003 28.708 28.738 -0.045 0.000 0.898 134 Q HN 0.278 nan 8.270 nan 0.000 0.426 135 Q N 0.073 119.807 119.800 -0.110 0.000 2.123 135 Q HA -0.029 4.312 4.340 0.002 0.000 0.199 135 Q C 2.119 178.169 176.000 0.084 0.000 0.966 135 Q CA 1.366 57.119 55.803 -0.083 0.000 0.845 135 Q CB -0.347 28.195 28.738 -0.327 0.000 0.907 135 Q HN 0.395 nan 8.270 nan 0.000 0.439 136 A N 0.570 123.415 122.820 0.041 0.000 1.902 136 A HA -0.154 4.167 4.320 0.002 0.000 0.217 136 A C 2.343 180.009 177.584 0.137 0.000 1.181 136 A CA 2.021 54.194 52.037 0.227 0.000 0.623 136 A CB -0.861 18.229 19.000 0.150 0.000 0.818 136 A HN 0.387 nan 8.150 nan 0.000 0.443 137 T N -0.410 114.186 114.554 0.069 0.000 2.708 137 T HA -0.212 4.139 4.350 0.002 0.000 0.266 137 T C 2.076 176.811 174.700 0.058 0.000 1.037 137 T CA 1.624 63.755 62.100 0.052 0.000 1.146 137 T CB -0.285 68.600 68.868 0.028 0.000 0.865 137 T HN 0.633 nan 8.240 nan 0.000 0.435 138 Q N 0.570 120.407 119.800 0.061 0.000 2.061 138 Q HA -0.132 4.210 4.340 0.002 0.000 0.204 138 Q C 2.539 178.585 176.000 0.077 0.000 0.984 138 Q CA 1.561 57.400 55.803 0.061 0.000 0.846 138 Q CB -0.307 28.466 28.738 0.058 0.000 0.902 138 Q HN 0.556 nan 8.270 nan 0.000 0.421 139 A N 0.857 123.747 122.820 0.117 0.000 1.877 139 A HA -0.234 4.087 4.320 0.002 0.000 0.216 139 A C 1.867 179.494 177.584 0.070 0.000 1.186 139 A CA 1.638 53.736 52.037 0.103 0.000 0.620 139 A CB -0.675 18.407 19.000 0.135 0.000 0.822 139 A HN 0.506 nan 8.150 nan 0.000 0.443 140 E N -0.580 119.666 120.200 0.077 0.000 2.049 140 E HA -0.204 4.147 4.350 0.002 0.000 0.198 140 E C 2.358 178.983 176.600 0.043 0.000 1.007 140 E CA 1.465 57.900 56.400 0.058 0.000 0.809 140 E CB -0.247 29.489 29.700 0.060 0.000 0.749 140 E HN 0.584 nan 8.360 nan 0.000 0.450 141 S N 0.353 116.078 115.700 0.042 0.000 2.370 141 S HA -0.126 4.345 4.470 0.002 0.000 0.226 141 S C 1.871 176.487 174.600 0.027 0.000 1.033 141 S CA 0.938 59.157 58.200 0.031 0.000 1.011 141 S CB -0.084 63.134 63.200 0.030 0.000 0.852 141 S HN 0.180 nan 8.310 nan 0.000 0.457 142 L N 0.269 121.510 121.223 0.030 0.000 2.591 142 L HA 0.269 4.610 4.340 0.002 0.000 0.228 142 L C 1.672 178.553 176.870 0.019 0.000 1.133 142 L CA 0.457 55.311 54.840 0.023 0.000 0.880 142 L CB -0.279 41.795 42.059 0.025 0.000 1.033 142 L HN 0.568 nan 8.230 nan 0.000 0.450 143 G N 0.063 108.876 108.800 0.021 0.000 2.141 143 G HA2 -0.269 3.692 3.960 0.002 0.000 0.242 143 G HA3 -0.269 3.692 3.960 0.002 0.000 0.242 143 G C 0.043 174.950 174.900 0.012 0.000 0.982 143 G CA 0.114 45.223 45.100 0.015 0.000 0.662 143 G HN 0.340 nan 8.290 nan 0.000 0.527 144 D N 0.384 120.794 120.400 0.016 0.000 2.522 144 D HA 0.352 4.993 4.640 0.002 0.000 0.218 144 D C 1.818 178.126 176.300 0.013 0.000 1.149 144 D CA -0.583 53.422 54.000 0.007 0.000 0.981 144 D CB 0.061 40.863 40.800 0.004 0.000 1.041 144 D HN 0.465 nan 8.370 nan 0.000 0.518 145 R N 1.822 122.328 120.500 0.011 0.000 2.092 145 R HA -0.070 4.272 4.340 0.002 0.000 0.231 145 R C 1.898 178.219 176.300 0.036 0.000 1.119 145 R CA 1.245 57.359 56.100 0.024 0.000 0.970 145 R CB -0.018 30.285 30.300 0.006 0.000 0.864 145 R HN 0.354 nan 8.270 nan 0.000 0.440 146 A N 0.568 123.390 122.820 0.003 0.000 1.898 146 A HA -0.107 4.214 4.320 0.002 0.000 0.216 146 A C 2.163 179.759 177.584 0.020 0.000 1.181 146 A CA 1.642 53.685 52.037 0.011 0.000 0.620 146 A CB -0.687 18.296 19.000 -0.029 0.000 0.819 146 A HN 0.212 nan 8.150 nan 0.000 0.442 147 T N 0.379 114.898 114.554 -0.059 0.000 2.746 147 T HA -0.034 4.317 4.350 0.002 0.000 0.267 147 T C 2.212 176.797 174.700 -0.193 0.000 1.039 147 T CA 1.521 63.493 62.100 -0.213 0.000 1.142 147 T CB -0.437 68.294 68.868 -0.227 0.000 0.866 147 T HN 0.590 nan 8.240 nan 0.000 0.444 148 A N 0.708 123.532 122.820 0.007 0.000 1.865 148 A HA -0.146 4.175 4.320 0.002 0.000 0.217 148 A C 2.077 179.738 177.584 0.129 0.000 1.191 148 A CA 1.860 53.965 52.037 0.113 0.000 0.623 148 A CB -1.183 17.884 19.000 0.112 0.000 0.826 148 A HN 0.616 nan 8.150 nan 0.000 0.444 149 Y N -0.049 120.251 120.300 -0.001 0.000 2.128 149 Y HA -0.205 4.346 4.550 0.002 0.000 0.284 149 Y C 2.082 177.982 175.900 -0.000 0.000 1.154 149 Y CA 2.052 60.154 58.100 0.004 0.000 1.149 149 Y CB -0.363 38.090 38.460 -0.011 0.000 0.976 149 Y HN 0.256 nan 8.280 nan 0.000 0.505 150 L N -0.568 120.683 121.223 0.047 0.000 2.012 150 L HA -0.244 4.097 4.340 0.002 0.000 0.210 150 L C 2.032 178.877 176.870 -0.043 0.000 1.073 150 L CA 1.861 56.667 54.840 -0.056 0.000 0.748 150 L CB -1.301 40.712 42.059 -0.077 0.000 0.891 150 L HN 0.279 nan 8.230 nan 0.000 0.431 151 Y N 0.415 120.699 120.300 -0.027 0.000 2.128 151 Y HA -0.244 4.307 4.550 0.002 0.000 0.284 151 Y C 2.563 178.420 175.900 -0.072 0.000 1.154 151 Y CA 1.391 59.473 58.100 -0.030 0.000 1.149 151 Y CB -1.081 37.384 38.460 0.009 0.000 0.976 151 Y HN 0.315 nan 8.280 nan 0.000 0.505 152 D N -0.399 120.043 120.400 0.071 0.000 2.123 152 D HA -0.201 4.440 4.640 0.002 0.000 0.196 152 D C 2.187 178.429 176.300 -0.097 0.000 0.992 152 D CA 1.302 55.289 54.000 -0.022 0.000 0.833 152 D CB -0.453 40.319 40.800 -0.046 0.000 0.954 152 D HN 0.444 nan 8.370 nan 0.000 0.455 153 Q N 0.137 119.816 119.800 -0.201 0.000 2.061 153 Q HA -0.143 4.198 4.340 0.002 0.000 0.204 153 Q C 2.322 178.250 176.000 -0.120 0.000 0.984 153 Q CA 1.155 56.830 55.803 -0.213 0.000 0.846 153 Q CB -0.120 28.426 28.738 -0.319 0.000 0.902 153 Q HN 0.290 nan 8.270 nan 0.000 0.421 154 I N 0.432 120.929 120.570 -0.122 0.000 2.315 154 I HA -0.262 3.909 4.170 0.002 0.000 0.248 154 I C 2.308 178.316 176.117 -0.181 0.000 1.117 154 I CA 0.439 61.578 61.300 -0.268 0.000 1.404 154 I CB -0.233 37.585 38.000 -0.302 0.000 1.071 154 I HN 0.303 nan 8.210 nan 0.000 0.419 155 L N 0.579 121.766 121.223 -0.060 0.000 2.042 155 L HA -0.211 4.130 4.340 0.002 0.000 0.210 155 L C 2.282 179.145 176.870 -0.012 0.000 1.076 155 L CA 1.721 56.549 54.840 -0.020 0.000 0.749 155 L CB -0.588 41.470 42.059 -0.002 0.000 0.893 155 L HN 0.141 nan 8.230 nan 0.000 0.432 156 L N -0.576 120.636 121.223 -0.018 0.000 2.012 156 L HA -0.222 4.119 4.340 0.002 0.000 0.210 156 L C 2.350 179.216 176.870 -0.007 0.000 1.073 156 L CA 1.804 56.646 54.840 0.003 0.000 0.748 156 L CB -0.612 41.444 42.059 -0.004 0.000 0.891 156 L HN 0.146 nan 8.230 nan 0.000 0.431 157 K N -1.011 119.381 120.400 -0.014 0.000 2.155 157 K HA -0.011 4.310 4.320 0.002 0.000 0.203 157 K C 2.027 178.629 176.600 0.003 0.000 1.052 157 K CA 1.526 57.812 56.287 -0.000 0.000 0.948 157 K CB -0.839 31.712 32.500 0.084 0.000 0.728 157 K HN 0.353 nan 8.250 nan 0.000 0.448 158 T N 0.722 115.292 114.554 0.027 0.000 2.770 158 T HA -0.076 4.275 4.350 0.002 0.000 0.263 158 T C 1.512 176.211 174.700 -0.001 0.000 1.039 158 T CA 1.219 63.362 62.100 0.072 0.000 1.142 158 T CB -0.116 68.820 68.868 0.114 0.000 0.868 158 T HN 0.317 nan 8.240 nan 0.000 0.435 159 E N 0.797 120.985 120.200 -0.020 0.000 2.118 159 E HA -0.178 4.173 4.350 0.002 0.000 0.195 159 E C 2.288 178.698 176.600 -0.316 0.000 0.992 159 E CA 1.003 57.384 56.400 -0.032 0.000 0.804 159 E CB -0.077 29.671 29.700 0.079 0.000 0.741 159 E HN 0.553 nan 8.360 nan 0.000 0.458 160 E N 0.869 120.814 120.200 -0.425 0.000 2.051 160 E HA -0.216 4.135 4.350 0.002 0.000 0.192 160 E C 2.130 178.363 176.600 -0.613 0.000 0.991 160 E CA 0.895 56.784 56.400 -0.851 0.000 0.799 160 E CB 0.126 29.617 29.700 -0.348 0.000 0.748 160 E HN 0.132 nan 8.360 nan 0.000 0.449 161 R N 0.063 120.391 120.500 -0.287 0.000 2.080 161 R HA -0.172 4.170 4.340 0.002 0.000 0.236 161 R C 2.474 178.808 176.300 0.056 0.000 1.137 161 R CA 1.205 57.254 56.100 -0.085 0.000 0.943 161 R CB -0.473 29.818 30.300 -0.015 0.000 0.846 161 R HN 0.174 nan 8.270 nan 0.000 0.431 162 A N 1.473 124.290 122.820 -0.004 0.000 1.873 162 A HA -0.241 4.080 4.320 0.002 0.000 0.218 162 A C 2.149 179.777 177.584 0.073 0.000 1.193 162 A CA 1.917 53.989 52.037 0.058 0.000 0.629 162 A CB -1.063 17.962 19.000 0.043 0.000 0.826 162 A HN 0.664 nan 8.150 nan 0.000 0.447 163 Y N -2.695 117.637 120.300 0.054 0.000 2.457 163 Y HA 0.016 4.567 4.550 0.002 0.000 0.292 163 Y C 2.114 177.784 175.900 -0.383 0.000 1.125 163 Y CA 1.102 59.111 58.100 -0.152 0.000 1.254 163 Y CB -0.687 37.678 38.460 -0.157 0.000 1.012 163 Y HN 0.360 nan 8.280 nan 0.000 0.555 164 H N 0.930 119.939 119.070 -0.101 0.000 2.353 164 H HA -0.085 4.472 4.556 0.002 0.000 0.300 164 H C 2.062 177.401 175.328 0.018 0.000 1.090 164 H CA 2.348 58.395 56.048 -0.001 0.000 1.327 164 H CB -0.261 29.602 29.762 0.168 0.000 1.383 164 H HN 0.387 nan 8.280 nan 0.000 0.508 165 I N -0.283 120.472 120.570 0.309 0.000 2.163 165 I HA -0.237 3.934 4.170 0.002 0.000 0.243 165 I C 2.739 178.964 176.117 0.180 0.000 1.085 165 I CA 1.320 62.807 61.300 0.311 0.000 1.347 165 I CB -0.690 37.519 38.000 0.348 0.000 1.044 165 I HN 0.370 nan 8.210 nan 0.000 0.408 166 G N 0.147 108.989 108.800 0.069 0.000 2.513 166 G HA2 -0.302 3.659 3.960 0.002 0.000 0.219 166 G HA3 -0.302 3.659 3.960 0.002 0.000 0.219 166 G C 1.392 176.323 174.900 0.051 0.000 1.160 166 G CA 1.305 46.418 45.100 0.022 0.000 0.767 166 G HN 0.488 nan 8.290 nan 0.000 0.571 167 H N -1.151 117.931 119.070 0.020 0.000 2.353 167 H HA -0.014 4.543 4.556 0.002 0.000 0.300 167 H C 2.435 177.699 175.328 -0.106 0.000 1.090 167 H CA 0.925 56.917 56.048 -0.093 0.000 1.327 167 H CB -0.155 29.476 29.762 -0.219 0.000 1.383 167 H HN 0.326 nan 8.280 nan 0.000 0.508 168 F N 0.755 120.700 119.950 -0.009 0.000 2.120 168 F HA -0.192 4.336 4.527 0.001 0.000 0.300 168 F C 2.065 177.854 175.800 -0.019 0.000 1.095 168 F CA 1.262 59.215 58.000 -0.078 0.000 1.249 168 F CB -0.322 38.567 39.000 -0.185 0.000 0.995 168 F HN 0.081 nan 8.300 nan 0.000 0.480 169 L N -1.084 120.263 121.223 0.208 0.000 2.492 169 L HA 0.136 4.477 4.340 0.002 0.000 0.223 169 L C 1.341 178.270 176.870 0.097 0.000 1.132 169 L CA -0.147 54.775 54.840 0.136 0.000 0.850 169 L CB -0.884 41.243 42.059 0.114 0.000 0.966 169 L HN -0.019 nan 8.230 nan 0.000 0.454 170 A N 0.468 123.343 122.820 0.092 0.000 2.466 170 A HA -0.054 4.267 4.320 0.002 0.000 0.238 170 A C 0.511 178.121 177.584 0.044 0.000 1.074 170 A CA -0.071 52.004 52.037 0.064 0.000 0.774 170 A CB -0.092 18.944 19.000 0.061 0.000 1.015 170 A HN 0.286 nan 8.150 nan 0.000 0.498 171 N N 0.983 119.703 118.700 0.032 0.000 3.178 171 N HA 0.240 4.981 4.740 0.002 0.000 0.300 171 N C -1.141 174.376 175.510 0.012 0.000 1.242 171 N CA 0.223 53.288 53.050 0.024 0.000 1.192 171 N CB -0.251 38.248 38.487 0.021 0.000 1.463 171 N HN 0.638 nan 8.380 nan 0.000 0.539 172 D N -0.635 119.770 120.400 0.009 0.000 2.655 172 D HA 0.585 5.226 4.640 0.002 0.000 0.229 172 D C -1.406 174.895 176.300 0.002 0.000 1.229 172 D CA -0.284 53.715 54.000 -0.003 0.000 0.807 172 D CB 1.430 42.217 40.800 -0.022 0.000 1.514 172 D HN 0.266 nan 8.370 nan 0.000 0.444 173 S N 0.744 116.443 115.700 -0.001 0.000 2.636 173 S HA 0.304 4.776 4.470 0.002 0.000 0.266 173 S C -0.218 174.382 174.600 -0.001 0.000 1.147 173 S CA -0.788 57.414 58.200 0.004 0.000 0.815 173 S CB 0.327 63.538 63.200 0.018 0.000 1.119 173 S HN 0.331 nan 8.310 nan 0.000 0.470 174 L N 0.520 121.744 121.223 0.003 0.000 2.558 174 L HA 0.217 4.558 4.340 0.002 0.000 0.225 174 L C 0.923 177.797 176.870 0.006 0.000 1.128 174 L CA 0.004 54.845 54.840 0.001 0.000 0.868 174 L CB -0.263 41.797 42.059 0.002 0.000 1.006 174 L HN 0.530 nan 8.230 nan 0.000 0.454 175 K N 0.653 121.059 120.400 0.010 0.000 2.448 175 K HA 0.087 4.408 4.320 0.002 0.000 0.278 175 K C 0.591 177.196 176.600 0.008 0.000 1.009 175 K CA -0.256 56.038 56.287 0.011 0.000 0.995 175 K CB 1.304 33.813 32.500 0.016 0.000 0.917 175 K HN 0.033 nan 8.250 nan 0.000 0.481 176 V N 0.000 119.918 119.914 0.007 0.000 2.409 176 V HA 0.000 4.121 4.120 0.002 0.000 0.244 176 V CA 0.000 62.303 62.300 0.005 0.000 1.235 176 V CB 0.000 31.826 31.823 0.005 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556