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 2qwt_1_A DATA FIRST_RESID 4 DATA SEQUENCE PLRADAARNR ARVLEVAYDT FAAEGLGVPM DEIARRAGVG AGTVYRHFPT DATA SEQUENCE KQALVVAVAE DRVRRIVDHA RTLLAAEGPG EALFVFMRDM VRSAAADYGL DATA SEQUENCE VDALVGYGLD LEVAAPGAEA AFLATLGELL AAAQRAGTVR ADVDVAVIKA DATA SEQUENCE LLXXXXXXXX XXXXVSERVV RVIEDGLRV 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.009 0.000 1.155 4 P CA 0.000 63.104 63.100 0.006 0.000 0.800 4 P CB 0.000 31.704 31.700 0.006 0.000 0.726 5 L N 0.247 121.476 121.223 0.010 0.000 2.217 5 L HA 0.044 4.396 4.340 0.020 0.000 0.211 5 L C 2.522 179.402 176.870 0.017 0.000 1.107 5 L CA 0.994 55.843 54.840 0.015 0.000 0.783 5 L CB -0.200 41.868 42.059 0.015 0.000 0.919 5 L HN 0.085 nan 8.230 nan 0.000 0.442 6 R N 0.003 120.510 120.500 0.011 0.000 2.096 6 R HA -0.201 4.151 4.340 0.020 0.000 0.240 6 R C 2.311 178.612 176.300 0.003 0.000 1.139 6 R CA 1.715 57.820 56.100 0.008 0.000 0.952 6 R CB -0.485 29.817 30.300 0.004 0.000 0.854 6 R HN 0.362 nan 8.270 nan 0.000 0.436 7 A N 0.653 123.475 122.820 0.003 0.000 1.970 7 A HA -0.130 4.202 4.320 0.020 0.000 0.216 7 A C 1.792 179.377 177.584 0.003 0.000 1.170 7 A CA 0.991 53.029 52.037 0.000 0.000 0.645 7 A CB -0.253 18.748 19.000 0.002 0.000 0.816 7 A HN 0.227 nan 8.150 nan 0.000 0.447 8 D N 0.371 120.777 120.400 0.009 0.000 2.092 8 D HA -0.161 4.491 4.640 0.020 0.000 0.193 8 D C 2.246 178.557 176.300 0.018 0.000 0.994 8 D CA 1.621 55.630 54.000 0.016 0.000 0.828 8 D CB -0.045 40.768 40.800 0.022 0.000 0.963 8 D HN 0.358 nan 8.370 nan 0.000 0.450 9 A N 1.195 124.026 122.820 0.020 0.000 1.883 9 A HA -0.128 4.204 4.320 0.020 0.000 0.217 9 A C 2.391 179.934 177.584 -0.067 0.000 1.186 9 A CA 2.614 54.656 52.037 0.008 0.000 0.624 9 A CB -0.855 18.165 19.000 0.034 0.000 0.822 9 A HN 0.312 nan 8.150 nan 0.000 0.444 10 A N -0.020 122.770 122.820 -0.049 0.000 1.908 10 A HA -0.207 4.125 4.320 0.020 0.000 0.218 10 A C 2.233 179.797 177.584 -0.034 0.000 1.181 10 A CA 1.666 53.672 52.037 -0.052 0.000 0.627 10 A CB -0.508 18.475 19.000 -0.029 0.000 0.818 10 A HN 0.609 nan 8.150 nan 0.000 0.445 11 R N -0.389 120.102 120.500 -0.015 0.000 2.092 11 R HA -0.081 4.271 4.340 0.020 0.000 0.231 11 R C 1.800 178.101 176.300 0.002 0.000 1.119 11 R CA 1.327 57.425 56.100 -0.003 0.000 0.970 11 R CB -0.432 29.871 30.300 0.005 0.000 0.864 11 R HN 0.499 nan 8.270 nan 0.000 0.440 12 N N 1.296 119.999 118.700 0.004 0.000 2.142 12 N HA -0.155 4.597 4.740 0.020 0.000 0.186 12 N C 1.892 177.425 175.510 0.038 0.000 1.023 12 N CA 1.442 54.512 53.050 0.033 0.000 0.852 12 N CB -0.205 38.326 38.487 0.073 0.000 0.998 12 N HN 0.370 nan 8.380 nan 0.000 0.424 13 R N 0.814 121.295 120.500 -0.031 0.000 2.115 13 R HA 0.156 4.508 4.340 0.020 0.000 0.226 13 R C 2.009 178.357 176.300 0.080 0.000 1.100 13 R CA 1.291 57.410 56.100 0.031 0.000 0.980 13 R CB -0.344 29.844 30.300 -0.187 0.000 0.875 13 R HN 0.039 nan 8.270 nan 0.000 0.445 14 A N 1.601 124.434 122.820 0.021 0.000 1.898 14 A HA -0.123 4.208 4.320 0.020 0.000 0.216 14 A C 2.299 179.887 177.584 0.007 0.000 1.181 14 A CA 1.348 53.393 52.037 0.012 0.000 0.620 14 A CB -0.562 18.437 19.000 -0.002 0.000 0.819 14 A HN 0.428 nan 8.150 nan 0.000 0.442 15 R N -0.422 120.086 120.500 0.013 0.000 2.094 15 R HA -0.138 4.213 4.340 0.020 0.000 0.239 15 R C 1.982 178.282 176.300 -0.000 0.000 1.137 15 R CA 2.073 58.178 56.100 0.008 0.000 0.943 15 R CB -0.531 29.778 30.300 0.016 0.000 0.850 15 R HN 0.303 nan 8.270 nan 0.000 0.433 16 V N 1.213 121.143 119.914 0.026 0.000 2.295 16 V HA -0.265 3.867 4.120 0.020 0.000 0.246 16 V C 2.362 178.398 176.094 -0.096 0.000 1.049 16 V CA 1.831 64.129 62.300 -0.003 0.000 1.024 16 V CB -0.478 31.415 31.823 0.115 0.000 0.648 16 V HN 0.355 nan 8.190 nan 0.000 0.447 17 L N 0.333 121.510 121.223 -0.077 0.000 2.042 17 L HA -0.237 4.115 4.340 0.020 0.000 0.210 17 L C 2.698 179.533 176.870 -0.059 0.000 1.076 17 L CA 2.325 57.099 54.840 -0.110 0.000 0.749 17 L CB -0.679 41.349 42.059 -0.052 0.000 0.893 17 L HN 0.579 nan 8.230 nan 0.000 0.432 18 E N 0.131 120.310 120.200 -0.035 0.000 2.072 18 E HA -0.144 4.218 4.350 0.020 0.000 0.190 18 E C 2.053 178.654 176.600 0.000 0.000 0.982 18 E CA 1.282 57.681 56.400 -0.002 0.000 0.803 18 E CB -0.323 29.368 29.700 -0.015 0.000 0.755 18 E HN 0.169 nan 8.360 nan 0.000 0.453 19 V N 1.574 121.454 119.914 -0.056 0.000 2.343 19 V HA -0.272 3.859 4.120 0.020 0.000 0.247 19 V C 2.620 178.586 176.094 -0.214 0.000 1.051 19 V CA 1.934 64.173 62.300 -0.100 0.000 1.036 19 V CB -0.926 30.841 31.823 -0.093 0.000 0.654 19 V HN 0.543 nan 8.190 nan 0.000 0.451 20 A N -1.010 121.627 122.820 -0.305 0.000 1.930 20 A HA -0.249 4.083 4.320 0.020 0.000 0.217 20 A C 2.153 179.284 177.584 -0.754 0.000 1.175 20 A CA 1.909 53.532 52.037 -0.690 0.000 0.627 20 A CB -0.765 17.855 19.000 -0.633 0.000 0.815 20 A HN 0.626 nan 8.150 nan 0.000 0.443 21 Y N 1.442 121.539 120.300 -0.338 0.000 2.081 21 Y HA -0.281 4.280 4.550 0.019 0.000 0.280 21 Y C 1.882 177.719 175.900 -0.105 0.000 1.163 21 Y CA 2.299 60.331 58.100 -0.114 0.000 1.135 21 Y CB -0.244 38.187 38.460 -0.048 0.000 0.970 21 Y HN 0.372 nan 8.280 nan 0.000 0.498 22 D N -1.016 119.310 120.400 -0.123 0.000 2.117 22 D HA -0.148 4.504 4.640 0.020 0.000 0.197 22 D C 2.148 178.328 176.300 -0.199 0.000 0.987 22 D CA 1.960 55.872 54.000 -0.146 0.000 0.829 22 D CB -0.592 40.183 40.800 -0.042 0.000 0.961 22 D HN 0.385 nan 8.370 nan 0.000 0.460 23 T N 0.764 115.158 114.554 -0.268 0.000 2.777 23 T HA -0.102 4.260 4.350 0.020 0.000 0.266 23 T C 1.687 176.299 174.700 -0.147 0.000 1.040 23 T CA 0.631 62.586 62.100 -0.242 0.000 1.141 23 T CB -0.312 68.352 68.868 -0.340 0.000 0.868 23 T HN 0.034 nan 8.240 nan 0.000 0.444 24 F N 1.901 121.768 119.950 -0.138 0.000 2.171 24 F HA 0.091 4.630 4.527 0.020 0.000 0.300 24 F C 2.626 178.320 175.800 -0.177 0.000 1.090 24 F CA 0.067 57.981 58.000 -0.143 0.000 1.293 24 F CB -1.448 37.465 39.000 -0.146 0.000 1.013 24 F HN 0.150 nan 8.300 nan 0.000 0.486 25 A N -0.036 122.706 122.820 -0.129 0.000 1.858 25 A HA 0.008 4.340 4.320 0.020 0.000 0.216 25 A C 2.448 180.003 177.584 -0.049 0.000 1.190 25 A CA 2.185 54.121 52.037 -0.169 0.000 0.617 25 A CB -1.249 17.549 19.000 -0.337 0.000 0.827 25 A HN 0.294 nan 8.150 nan 0.000 0.443 26 A N -0.850 121.937 122.820 -0.055 0.000 1.861 26 A HA 0.095 4.427 4.320 0.020 0.000 0.212 26 A C 1.898 179.483 177.584 0.002 0.000 1.199 26 A CA 1.567 53.589 52.037 -0.025 0.000 0.613 26 A CB -0.261 18.717 19.000 -0.038 0.000 0.846 26 A HN 0.499 nan 8.150 nan 0.000 0.446 27 E N -1.779 118.424 120.200 0.006 0.000 2.290 27 E HA 0.408 4.770 4.350 0.020 0.000 0.197 27 E C 1.074 177.704 176.600 0.051 0.000 0.948 27 E CA 0.566 56.980 56.400 0.022 0.000 0.895 27 E CB 0.335 30.042 29.700 0.011 0.000 0.865 27 E HN 0.758 nan 8.360 nan 0.000 0.486 28 G N 0.604 109.463 108.800 0.099 0.000 2.451 28 G HA2 -0.261 3.711 3.960 0.020 0.000 0.208 28 G HA3 -0.261 3.711 3.960 0.020 0.000 0.208 28 G C 0.219 175.244 174.900 0.209 0.000 1.248 28 G CA -0.260 44.921 45.100 0.135 0.000 0.989 28 G HN 0.091 nan 8.290 nan 0.000 0.559 29 L N 1.854 123.147 121.223 0.116 0.000 2.558 29 L HA 0.259 4.611 4.340 0.020 0.000 0.225 29 L C 2.878 179.808 176.870 0.100 0.000 1.128 29 L CA 1.053 55.971 54.840 0.130 0.000 0.868 29 L CB -0.496 41.586 42.059 0.038 0.000 1.006 29 L HN 0.762 nan 8.230 nan 0.000 0.454 30 G N 0.192 109.033 108.800 0.067 0.000 2.471 30 G HA2 -0.083 3.888 3.960 0.020 0.000 0.219 30 G HA3 -0.083 3.888 3.960 0.020 0.000 0.219 30 G C 0.794 175.727 174.900 0.054 0.000 1.125 30 G CA 0.033 45.161 45.100 0.048 0.000 0.775 30 G HN 0.132 nan 8.290 nan 0.000 0.548 31 V N 3.145 123.097 119.914 0.064 0.000 2.508 31 V HA 0.200 4.331 4.120 0.020 0.000 0.281 31 V C -1.664 174.459 176.094 0.048 0.000 1.041 31 V CA -1.628 60.696 62.300 0.040 0.000 1.016 31 V CB 1.222 33.052 31.823 0.011 0.000 0.984 31 V HN 0.103 nan 8.190 nan 0.000 0.478 32 P HA 0.171 nan 4.420 nan 0.000 0.272 32 P C 0.936 178.249 177.300 0.023 0.000 1.223 32 P CA -0.401 62.729 63.100 0.049 0.000 0.784 32 P CB 0.545 32.277 31.700 0.053 0.000 0.923 33 M N 0.796 120.406 119.600 0.017 0.000 2.144 33 M HA -0.162 4.330 4.480 0.020 0.000 0.260 33 M C 0.997 177.273 176.300 -0.039 0.000 1.067 33 M CA 1.845 57.102 55.300 -0.071 0.000 1.095 33 M CB -1.408 31.053 32.600 -0.231 0.000 1.365 33 M HN 0.371 nan 8.290 nan 0.000 0.406 34 D N 0.154 120.574 120.400 0.034 0.000 2.123 34 D HA -0.167 4.485 4.640 0.020 0.000 0.196 34 D C 2.075 178.386 176.300 0.018 0.000 0.992 34 D CA 1.085 55.113 54.000 0.048 0.000 0.833 34 D CB -0.181 40.658 40.800 0.065 0.000 0.954 34 D HN 0.374 nan 8.370 nan 0.000 0.455 35 E N 0.208 120.412 120.200 0.006 0.000 2.170 35 E HA -0.018 4.344 4.350 0.020 0.000 0.191 35 E C 2.408 178.991 176.600 -0.030 0.000 0.981 35 E CA -0.014 56.382 56.400 -0.007 0.000 0.830 35 E CB 0.044 29.742 29.700 -0.004 0.000 0.775 35 E HN 0.307 nan 8.360 nan 0.000 0.470 36 I N 1.043 121.583 120.570 -0.051 0.000 2.151 36 I HA -0.326 3.856 4.170 0.020 0.000 0.243 36 I C 2.546 178.630 176.117 -0.056 0.000 1.080 36 I CA 1.249 62.497 61.300 -0.086 0.000 1.339 36 I CB -0.423 37.500 38.000 -0.129 0.000 1.039 36 I HN 0.055 nan 8.210 nan 0.000 0.409 37 A N 0.799 123.599 122.820 -0.033 0.000 1.865 37 A HA -0.286 4.046 4.320 0.020 0.000 0.217 37 A C 2.419 180.005 177.584 0.003 0.000 1.191 37 A CA 2.128 54.163 52.037 -0.003 0.000 0.623 37 A CB -0.747 18.264 19.000 0.019 0.000 0.826 37 A HN 0.405 nan 8.150 nan 0.000 0.444 38 R N -0.370 120.131 120.500 0.002 0.000 2.120 38 R HA -0.100 4.251 4.340 0.020 0.000 0.234 38 R C 2.122 178.420 176.300 -0.004 0.000 1.123 38 R CA 1.578 57.680 56.100 0.003 0.000 0.975 38 R CB -0.184 30.118 30.300 0.005 0.000 0.866 38 R HN 0.542 nan 8.270 nan 0.000 0.446 39 R N -0.612 119.878 120.500 -0.017 0.000 2.240 39 R HA 0.104 4.456 4.340 0.020 0.000 0.203 39 R C 1.817 178.105 176.300 -0.019 0.000 1.011 39 R CA 0.757 56.843 56.100 -0.022 0.000 1.007 39 R CB 0.172 30.450 30.300 -0.038 0.000 0.911 39 R HN 0.175 nan 8.270 nan 0.000 0.468 40 A N 0.877 123.687 122.820 -0.016 0.000 2.218 40 A HA 0.217 4.549 4.320 0.020 0.000 0.209 40 A C 1.158 178.746 177.584 0.007 0.000 1.168 40 A CA 0.507 52.540 52.037 -0.007 0.000 0.804 40 A CB -0.117 18.882 19.000 -0.002 0.000 0.834 40 A HN 0.349 nan 8.150 nan 0.000 0.482 41 G N -0.562 108.242 108.800 0.008 0.000 2.367 41 G HA2 0.010 3.982 3.960 0.020 0.000 0.295 41 G HA3 0.010 3.982 3.960 0.020 0.000 0.295 41 G C -0.257 174.657 174.900 0.023 0.000 1.019 41 G CA 0.397 45.505 45.100 0.014 0.000 1.224 41 G HN 1.231 nan 8.290 nan 0.000 0.510 42 V N -0.877 119.054 119.914 0.029 0.000 3.236 42 V HA 0.844 4.976 4.120 0.020 0.000 0.287 42 V C 0.711 176.830 176.094 0.042 0.000 1.491 42 V CA -0.477 61.848 62.300 0.042 0.000 1.037 42 V CB 1.614 33.473 31.823 0.060 0.000 1.160 42 V HN 1.223 nan 8.190 nan 0.000 0.453 43 G N 0.014 108.843 108.800 0.048 0.000 2.477 43 G HA2 0.591 4.563 3.960 0.020 0.000 0.304 43 G HA3 0.591 4.563 3.960 0.020 0.000 0.304 43 G C 0.921 175.864 174.900 0.071 0.000 1.175 43 G CA 0.128 45.259 45.100 0.052 0.000 0.907 43 G HN 1.284 nan 8.290 nan 0.000 0.509 44 A N 0.260 123.134 122.820 0.090 0.000 1.972 44 A HA 0.092 4.424 4.320 0.020 0.000 0.219 44 A C 2.471 180.191 177.584 0.227 0.000 1.169 44 A CA 2.170 54.295 52.037 0.145 0.000 0.635 44 A CB -0.688 18.430 19.000 0.197 0.000 0.810 44 A HN 0.981 nan 8.150 nan 0.000 0.446 45 G N -1.188 107.710 108.800 0.163 0.000 2.448 45 G HA2 -0.050 3.922 3.960 0.020 0.000 0.218 45 G HA3 -0.050 3.922 3.960 0.020 0.000 0.218 45 G C 1.494 176.442 174.900 0.081 0.000 1.135 45 G CA 1.487 46.674 45.100 0.146 0.000 0.784 45 G HN 0.440 nan 8.290 nan 0.000 0.543 46 T N 1.084 115.665 114.554 0.044 0.000 2.708 46 T HA -0.114 4.248 4.350 0.020 0.000 0.266 46 T C 2.516 177.219 174.700 0.004 0.000 1.037 46 T CA 1.155 63.244 62.100 -0.019 0.000 1.146 46 T CB -0.328 68.570 68.868 0.049 0.000 0.865 46 T HN 0.045 nan 8.240 nan 0.000 0.435 47 V N 0.402 120.379 119.914 0.105 0.000 2.255 47 V HA -0.214 3.918 4.120 0.020 0.000 0.247 47 V C 2.214 178.378 176.094 0.115 0.000 1.051 47 V CA 1.707 64.112 62.300 0.175 0.000 1.018 47 V CB -0.779 31.062 31.823 0.029 0.000 0.641 47 V HN 0.449 nan 8.190 nan 0.000 0.445 48 Y N 0.003 120.345 120.300 0.070 0.000 2.274 48 Y HA -0.181 4.381 4.550 0.020 0.000 0.290 48 Y C 2.693 178.548 175.900 -0.075 0.000 1.145 48 Y CA 1.689 59.808 58.100 0.031 0.000 1.203 48 Y CB -0.402 38.070 38.460 0.020 0.000 0.984 48 Y HN 0.079 nan 8.280 nan 0.000 0.533 49 R N -0.708 119.761 120.500 -0.051 0.000 2.096 49 R HA -0.176 4.176 4.340 0.020 0.000 0.235 49 R C 1.516 177.567 176.300 -0.416 0.000 1.127 49 R CA 2.006 57.951 56.100 -0.258 0.000 0.968 49 R CB -0.227 29.826 30.300 -0.411 0.000 0.861 49 R HN 0.524 nan 8.270 nan 0.000 0.440 50 H N -2.467 116.412 119.070 -0.319 0.000 2.451 50 H HA 0.072 4.639 4.556 0.020 0.000 0.294 50 H C -0.225 174.604 175.328 -0.831 0.000 1.028 50 H CA 0.436 56.037 56.048 -0.746 0.000 1.349 50 H CB 0.386 29.409 29.762 -1.232 0.000 1.444 50 H HN 0.003 nan 8.280 nan 0.000 0.538 51 F N 1.562 121.578 119.950 0.109 0.000 2.443 51 F HA 0.274 4.812 4.527 0.018 0.000 0.369 51 F C -1.906 173.941 175.800 0.078 0.000 1.090 51 F CA -3.106 54.928 58.000 0.057 0.000 1.129 51 F CB 1.520 40.526 39.000 0.009 0.000 1.367 51 F HN -0.036 nan 8.300 nan 0.000 0.465 52 P HA -0.054 nan 4.420 nan 0.000 0.221 52 P C 0.433 177.939 177.300 0.344 0.000 1.150 52 P CA 1.180 64.444 63.100 0.272 0.000 0.800 52 P CB 0.305 32.084 31.700 0.132 0.000 0.787 53 T N -4.915 109.776 114.554 0.229 0.000 2.887 53 T HA 0.456 4.818 4.350 0.020 0.000 0.292 53 T C 0.878 175.628 174.700 0.084 0.000 1.087 53 T CA -0.776 61.438 62.100 0.189 0.000 1.009 53 T CB 2.459 71.391 68.868 0.106 0.000 1.203 53 T HN -0.264 nan 8.240 nan 0.000 0.518 54 K N 0.410 120.842 120.400 0.053 0.000 2.057 54 K HA -0.133 4.199 4.320 0.020 0.000 0.206 54 K C 2.390 178.839 176.600 -0.252 0.000 1.050 54 K CA 2.082 58.360 56.287 -0.014 0.000 0.935 54 K CB -0.347 32.224 32.500 0.119 0.000 0.715 54 K HN 0.757 nan 8.250 nan 0.000 0.439 55 Q N -0.597 118.866 119.800 -0.561 0.000 2.224 55 Q HA -0.076 4.276 4.340 0.020 0.000 0.203 55 Q C 1.870 177.651 176.000 -0.366 0.000 0.970 55 Q CA 1.332 56.589 55.803 -0.910 0.000 0.865 55 Q CB -0.266 27.721 28.738 -1.252 0.000 0.922 55 Q HN 0.301 nan 8.270 nan 0.000 0.445 56 A N 1.266 123.993 122.820 -0.155 0.000 1.968 56 A HA -0.072 4.260 4.320 0.020 0.000 0.217 56 A C 2.054 179.664 177.584 0.043 0.000 1.169 56 A CA 0.946 52.981 52.037 -0.002 0.000 0.638 56 A CB -0.450 18.610 19.000 0.100 0.000 0.812 56 A HN 0.376 nan 8.150 nan 0.000 0.446 57 L N 0.072 121.279 121.223 -0.027 0.000 1.994 57 L HA -0.108 4.244 4.340 0.020 0.000 0.208 57 L C 2.396 179.217 176.870 -0.081 0.000 1.071 57 L CA 1.983 56.699 54.840 -0.207 0.000 0.745 57 L CB -0.667 41.288 42.059 -0.174 0.000 0.892 57 L HN 0.153 nan 8.230 nan 0.000 0.431 58 V N -0.436 119.420 119.914 -0.097 0.000 2.324 58 V HA -0.302 3.830 4.120 0.020 0.000 0.250 58 V C 2.692 178.721 176.094 -0.109 0.000 1.060 58 V CA 1.923 64.100 62.300 -0.204 0.000 1.042 58 V CB -1.060 30.499 31.823 -0.440 0.000 0.650 58 V HN 0.570 nan 8.190 nan 0.000 0.450 59 V N -0.240 119.613 119.914 -0.102 0.000 2.453 59 V HA -0.060 4.072 4.120 0.020 0.000 0.247 59 V C 2.436 178.533 176.094 0.005 0.000 1.048 59 V CA 1.940 64.214 62.300 -0.044 0.000 1.049 59 V CB -0.812 30.989 31.823 -0.036 0.000 0.672 59 V HN 0.393 nan 8.190 nan 0.000 0.457 60 A N 0.190 123.024 122.820 0.024 0.000 1.933 60 A HA -0.071 4.260 4.320 0.020 0.000 0.218 60 A C 2.373 179.969 177.584 0.019 0.000 1.175 60 A CA 2.168 54.239 52.037 0.058 0.000 0.628 60 A CB -0.883 18.217 19.000 0.166 0.000 0.814 60 A HN 0.532 nan 8.150 nan 0.000 0.444 61 V N -0.166 119.754 119.914 0.011 0.000 2.295 61 V HA -0.249 3.883 4.120 0.020 0.000 0.246 61 V C 3.066 179.216 176.094 0.093 0.000 1.049 61 V CA 1.889 64.239 62.300 0.085 0.000 1.024 61 V CB -1.272 30.701 31.823 0.249 0.000 0.648 61 V HN 0.618 nan 8.190 nan 0.000 0.447 62 A N -0.526 122.336 122.820 0.070 0.000 1.883 62 A HA -0.253 4.079 4.320 0.020 0.000 0.217 62 A C 2.227 179.832 177.584 0.035 0.000 1.186 62 A CA 1.939 54.006 52.037 0.050 0.000 0.624 62 A CB -0.491 18.517 19.000 0.014 0.000 0.822 62 A HN 0.569 nan 8.150 nan 0.000 0.444 63 E N -0.493 119.725 120.200 0.031 0.000 2.038 63 E HA -0.244 4.118 4.350 0.020 0.000 0.195 63 E C 1.825 178.441 176.600 0.026 0.000 1.000 63 E CA 1.636 58.055 56.400 0.031 0.000 0.803 63 E CB -0.380 29.342 29.700 0.038 0.000 0.750 63 E HN 0.721 nan 8.360 nan 0.000 0.448 64 D N 0.386 120.798 120.400 0.021 0.000 2.104 64 D HA -0.202 4.450 4.640 0.020 0.000 0.194 64 D C 2.084 178.366 176.300 -0.030 0.000 0.994 64 D CA 1.566 55.567 54.000 0.000 0.000 0.830 64 D CB 0.009 40.805 40.800 -0.006 0.000 0.959 64 D HN -0.084 nan 8.370 nan 0.000 0.452 65 R N -0.035 120.438 120.500 -0.046 0.000 2.081 65 R HA -0.049 4.302 4.340 0.020 0.000 0.235 65 R C 2.102 178.387 176.300 -0.025 0.000 1.131 65 R CA 1.245 57.284 56.100 -0.102 0.000 0.960 65 R CB -0.835 29.411 30.300 -0.090 0.000 0.856 65 R HN 0.152 nan 8.270 nan 0.000 0.436 66 V N 1.030 120.955 119.914 0.018 0.000 2.287 66 V HA -0.252 3.880 4.120 0.020 0.000 0.248 66 V C 2.386 178.526 176.094 0.077 0.000 1.053 66 V CA 2.365 64.701 62.300 0.060 0.000 1.027 66 V CB -0.457 31.398 31.823 0.053 0.000 0.646 66 V HN 0.372 nan 8.190 nan 0.000 0.447 67 R N -0.559 119.970 120.500 0.048 0.000 2.096 67 R HA -0.130 4.222 4.340 0.020 0.000 0.235 67 R C 2.519 178.849 176.300 0.051 0.000 1.127 67 R CA 1.450 57.578 56.100 0.048 0.000 0.968 67 R CB -0.341 29.977 30.300 0.030 0.000 0.861 67 R HN 0.405 nan 8.270 nan 0.000 0.440 68 R N 0.394 120.909 120.500 0.024 0.000 2.092 68 R HA -0.051 4.301 4.340 0.020 0.000 0.231 68 R C 2.168 178.518 176.300 0.083 0.000 1.119 68 R CA 1.251 57.362 56.100 0.018 0.000 0.970 68 R CB -0.212 30.048 30.300 -0.067 0.000 0.864 68 R HN 0.177 nan 8.270 nan 0.000 0.440 69 I N -0.232 120.404 120.570 0.111 0.000 2.226 69 I HA -0.266 3.916 4.170 0.020 0.000 0.245 69 I C 2.008 178.321 176.117 0.327 0.000 1.100 69 I CA 1.049 62.496 61.300 0.245 0.000 1.374 69 I CB -0.093 38.084 38.000 0.297 0.000 1.057 69 I HN -0.012 nan 8.210 nan 0.000 0.413 70 V N 0.476 120.517 119.914 0.212 0.000 2.427 70 V HA -0.268 3.864 4.120 0.020 0.000 0.248 70 V C 1.968 178.121 176.094 0.098 0.000 1.051 70 V CA 1.847 64.226 62.300 0.131 0.000 1.048 70 V CB -0.637 31.238 31.823 0.086 0.000 0.666 70 V HN 0.406 nan 8.190 nan 0.000 0.456 71 D N -1.124 119.341 120.400 0.109 0.000 2.149 71 D HA -0.150 4.502 4.640 0.020 0.000 0.201 71 D C 2.032 178.408 176.300 0.126 0.000 0.972 71 D CA 1.379 55.431 54.000 0.087 0.000 0.835 71 D CB -0.256 40.586 40.800 0.070 0.000 0.966 71 D HN 0.542 nan 8.370 nan 0.000 0.476 72 H N 1.381 120.503 119.070 0.086 0.000 2.289 72 H HA -0.111 4.456 4.556 0.018 0.000 0.296 72 H C 1.931 177.345 175.328 0.142 0.000 1.091 72 H CA 2.291 58.408 56.048 0.115 0.000 1.274 72 H CB -0.335 29.513 29.762 0.144 0.000 1.364 72 H HN 0.057 nan 8.280 nan 0.000 0.490 73 A N 1.020 123.944 122.820 0.173 0.000 1.903 73 A HA -0.264 4.068 4.320 0.020 0.000 0.219 73 A C 2.482 179.993 177.584 -0.122 0.000 1.191 73 A CA 2.109 54.109 52.037 -0.060 0.000 0.638 73 A CB -0.592 18.215 19.000 -0.322 0.000 0.823 73 A HN 0.512 nan 8.150 nan 0.000 0.451 74 R N -1.376 119.079 120.500 -0.075 0.000 2.092 74 R HA -0.076 4.276 4.340 0.020 0.000 0.231 74 R C 2.272 178.533 176.300 -0.063 0.000 1.119 74 R CA 1.662 57.720 56.100 -0.070 0.000 0.970 74 R CB -0.708 29.566 30.300 -0.043 0.000 0.864 74 R HN 0.567 nan 8.270 nan 0.000 0.440 75 T N 1.796 116.313 114.554 -0.061 0.000 2.737 75 T HA -0.057 4.304 4.350 0.020 0.000 0.265 75 T C 1.934 176.576 174.700 -0.097 0.000 1.038 75 T CA 0.903 62.966 62.100 -0.062 0.000 1.144 75 T CB -0.115 68.729 68.868 -0.041 0.000 0.866 75 T HN 0.123 nan 8.240 nan 0.000 0.434 76 L N 0.372 121.496 121.223 -0.166 0.000 2.042 76 L HA -0.099 4.253 4.340 0.020 0.000 0.210 76 L C 2.502 179.323 176.870 -0.081 0.000 1.076 76 L CA 1.209 55.964 54.840 -0.143 0.000 0.749 76 L CB -0.594 41.365 42.059 -0.168 0.000 0.893 76 L HN 0.264 nan 8.230 nan 0.000 0.432 77 L N -0.557 120.614 121.223 -0.087 0.000 2.012 77 L HA -0.235 4.117 4.340 0.020 0.000 0.210 77 L C 2.867 179.707 176.870 -0.050 0.000 1.073 77 L CA 1.350 56.146 54.840 -0.072 0.000 0.748 77 L CB -0.630 41.377 42.059 -0.086 0.000 0.891 77 L HN 0.251 nan 8.230 nan 0.000 0.431 78 A N -0.204 122.588 122.820 -0.047 0.000 1.851 78 A HA -0.243 4.089 4.320 0.020 0.000 0.216 78 A C 2.447 180.016 177.584 -0.025 0.000 1.195 78 A CA 2.144 54.162 52.037 -0.032 0.000 0.622 78 A CB -0.956 18.027 19.000 -0.028 0.000 0.831 78 A HN 0.432 nan 8.150 nan 0.000 0.444 79 A N -1.267 121.536 122.820 -0.028 0.000 1.929 79 A HA -0.034 4.298 4.320 0.020 0.000 0.216 79 A C 1.901 179.480 177.584 -0.009 0.000 1.176 79 A CA 1.566 53.593 52.037 -0.017 0.000 0.628 79 A CB -0.207 18.781 19.000 -0.019 0.000 0.816 79 A HN 0.482 nan 8.150 nan 0.000 0.444 80 E N -1.280 118.913 120.200 -0.011 0.000 2.389 80 E HA 0.320 4.682 4.350 0.020 0.000 0.199 80 E C 0.984 177.588 176.600 0.006 0.000 0.978 80 E CA 0.695 57.098 56.400 0.006 0.000 0.912 80 E CB 0.140 29.850 29.700 0.017 0.000 0.907 80 E HN 0.712 nan 8.360 nan 0.000 0.494 81 G N 2.498 111.293 108.800 -0.007 0.000 2.730 81 G HA2 -0.179 3.793 3.960 0.020 0.000 0.686 81 G HA3 -0.179 3.793 3.960 0.020 0.000 0.686 81 G C -2.064 172.829 174.900 -0.012 0.000 1.343 81 G CA -0.267 44.828 45.100 -0.008 0.000 0.826 81 G HN -0.102 nan 8.290 nan 0.000 0.582 82 P HA -0.107 nan 4.420 nan 0.000 0.215 82 P C 2.121 179.411 177.300 -0.017 0.000 1.153 82 P CA 2.274 65.355 63.100 -0.032 0.000 0.853 82 P CB -0.346 31.336 31.700 -0.030 0.000 0.788 83 G N 0.546 109.353 108.800 0.011 0.000 2.513 83 G HA2 -0.241 3.731 3.960 0.020 0.000 0.219 83 G HA3 -0.241 3.731 3.960 0.020 0.000 0.219 83 G C 1.502 176.462 174.900 0.102 0.000 1.160 83 G CA 0.907 46.036 45.100 0.048 0.000 0.767 83 G HN 0.255 nan 8.290 nan 0.000 0.571 84 E N -0.146 120.114 120.200 0.100 0.000 2.490 84 E HA 0.301 4.663 4.350 0.020 0.000 0.209 84 E C 2.532 179.214 176.600 0.136 0.000 0.971 84 E CA 0.498 57.010 56.400 0.186 0.000 0.988 84 E CB 0.339 30.124 29.700 0.141 0.000 1.029 84 E HN 0.335 nan 8.360 nan 0.000 0.496 85 A N 1.310 124.152 122.820 0.037 0.000 1.933 85 A HA -0.145 4.187 4.320 0.020 0.000 0.218 85 A C 2.200 179.788 177.584 0.006 0.000 1.175 85 A CA 1.053 53.095 52.037 0.007 0.000 0.628 85 A CB -0.428 18.542 19.000 -0.051 0.000 0.814 85 A HN 0.231 nan 8.150 nan 0.000 0.444 86 L N -1.487 119.676 121.223 -0.100 0.000 2.017 86 L HA -0.078 4.274 4.340 0.020 0.000 0.208 86 L C 2.181 178.997 176.870 -0.091 0.000 1.073 86 L CA 1.960 56.695 54.840 -0.176 0.000 0.745 86 L CB -0.610 41.216 42.059 -0.388 0.000 0.894 86 L HN 0.329 nan 8.230 nan 0.000 0.432 87 F N -0.825 119.171 119.950 0.077 0.000 2.102 87 F HA -0.188 4.353 4.527 0.024 0.000 0.298 87 F C 2.418 178.273 175.800 0.092 0.000 1.105 87 F CA 1.697 59.743 58.000 0.076 0.000 1.239 87 F CB -1.297 37.730 39.000 0.046 0.000 0.991 87 F HN -0.097 nan 8.300 nan 0.000 0.474 88 V N -0.377 119.696 119.914 0.266 0.000 2.343 88 V HA -0.321 3.811 4.120 0.020 0.000 0.247 88 V C 2.165 178.387 176.094 0.214 0.000 1.051 88 V CA 1.849 64.266 62.300 0.194 0.000 1.036 88 V CB -1.062 30.845 31.823 0.140 0.000 0.654 88 V HN 0.334 nan 8.190 nan 0.000 0.451 89 F N 0.182 120.169 119.950 0.061 0.000 2.186 89 F HA -0.161 4.377 4.527 0.018 0.000 0.299 89 F C 2.290 178.154 175.800 0.106 0.000 1.090 89 F CA 1.788 59.837 58.000 0.081 0.000 1.307 89 F CB -0.135 38.869 39.000 0.007 0.000 1.019 89 F HN 0.031 nan 8.300 nan 0.000 0.489 90 M N -0.357 119.354 119.600 0.186 0.000 2.156 90 M HA -0.118 4.374 4.480 0.020 0.000 0.264 90 M C 2.299 178.624 176.300 0.041 0.000 1.067 90 M CA 1.454 56.817 55.300 0.105 0.000 1.131 90 M CB -0.410 32.290 32.600 0.167 0.000 1.368 90 M HN 0.002 nan 8.290 nan 0.000 0.416 91 R N 0.522 121.073 120.500 0.086 0.000 2.081 91 R HA -0.152 4.200 4.340 0.020 0.000 0.235 91 R C 1.656 177.964 176.300 0.012 0.000 1.131 91 R CA 1.556 57.693 56.100 0.061 0.000 0.960 91 R CB -0.443 29.908 30.300 0.085 0.000 0.856 91 R HN 0.350 nan 8.270 nan 0.000 0.436 92 D N 0.080 120.477 120.400 -0.006 0.000 2.144 92 D HA -0.152 4.500 4.640 0.020 0.000 0.199 92 D C 1.838 178.059 176.300 -0.131 0.000 0.984 92 D CA 1.101 55.072 54.000 -0.049 0.000 0.834 92 D CB -0.050 40.756 40.800 0.011 0.000 0.955 92 D HN 0.074 nan 8.370 nan 0.000 0.465 93 M N 0.184 119.654 119.600 -0.216 0.000 2.159 93 M HA -0.077 4.415 4.480 0.020 0.000 0.263 93 M C 2.306 178.567 176.300 -0.064 0.000 1.063 93 M CA 0.565 55.761 55.300 -0.174 0.000 1.110 93 M CB -0.862 31.633 32.600 -0.176 0.000 1.374 93 M HN -0.073 nan 8.290 nan 0.000 0.411 94 V N 0.187 120.079 119.914 -0.037 0.000 2.237 94 V HA -0.271 3.861 4.120 0.020 0.000 0.245 94 V C 2.664 178.750 176.094 -0.013 0.000 1.046 94 V CA 1.990 64.285 62.300 -0.008 0.000 1.007 94 V CB -0.643 31.187 31.823 0.012 0.000 0.638 94 V HN 0.457 nan 8.190 nan 0.000 0.445 95 R N 0.587 121.078 120.500 -0.014 0.000 2.113 95 R HA -0.219 4.133 4.340 0.020 0.000 0.244 95 R C 2.277 178.569 176.300 -0.012 0.000 1.142 95 R CA 2.330 58.422 56.100 -0.013 0.000 0.953 95 R CB -0.490 29.804 30.300 -0.010 0.000 0.860 95 R HN 0.646 nan 8.270 nan 0.000 0.438 96 S N -0.757 114.933 115.700 -0.018 0.000 2.603 96 S HA 0.134 4.616 4.470 0.020 0.000 0.220 96 S C 1.854 176.477 174.600 0.037 0.000 0.967 96 S CA 0.433 58.640 58.200 0.013 0.000 0.920 96 S CB 0.394 63.592 63.200 -0.003 0.000 0.773 96 S HN 0.461 nan 8.310 nan 0.000 0.529 97 A N 2.141 124.970 122.820 0.014 0.000 1.917 97 A HA 0.094 4.426 4.320 0.020 0.000 0.219 97 A C 2.570 180.176 177.584 0.036 0.000 1.182 97 A CA 1.895 53.947 52.037 0.025 0.000 0.633 97 A CB -1.602 17.400 19.000 0.003 0.000 0.819 97 A HN 0.968 nan 8.150 nan 0.000 0.448 98 A N -0.293 122.515 122.820 -0.021 0.000 1.883 98 A HA 0.112 4.444 4.320 0.020 0.000 0.217 98 A C 2.542 180.141 177.584 0.026 0.000 1.186 98 A CA 2.387 54.386 52.037 -0.064 0.000 0.624 98 A CB -1.103 17.842 19.000 -0.092 0.000 0.822 98 A HN 1.139 nan 8.150 nan 0.000 0.444 99 A N -0.181 122.654 122.820 0.025 0.000 1.877 99 A HA -0.186 4.146 4.320 0.020 0.000 0.216 99 A C 1.810 179.390 177.584 -0.006 0.000 1.186 99 A CA 1.839 53.858 52.037 -0.030 0.000 0.620 99 A CB -0.581 18.455 19.000 0.059 0.000 0.822 99 A HN 0.474 nan 8.150 nan 0.000 0.443 100 D N -1.971 118.504 120.400 0.124 0.000 2.224 100 D HA -0.108 4.544 4.640 0.020 0.000 0.205 100 D C 1.545 177.909 176.300 0.105 0.000 0.965 100 D CA 0.955 55.041 54.000 0.143 0.000 0.852 100 D CB -0.377 40.502 40.800 0.131 0.000 0.947 100 D HN 0.550 nan 8.370 nan 0.000 0.494 101 Y N 1.819 122.105 120.300 -0.023 0.000 2.062 101 Y HA -0.308 4.254 4.550 0.020 0.000 0.273 101 Y C 2.369 178.242 175.900 -0.046 0.000 1.206 101 Y CA 2.369 60.449 58.100 -0.034 0.000 1.125 101 Y CB -0.522 37.917 38.460 -0.034 0.000 0.951 101 Y HN 0.007 nan 8.280 nan 0.000 0.501 102 G N -1.033 107.829 108.800 0.103 0.000 2.464 102 G HA2 -0.184 3.788 3.960 0.020 0.000 0.217 102 G HA3 -0.184 3.788 3.960 0.020 0.000 0.217 102 G C 1.503 176.370 174.900 -0.055 0.000 1.138 102 G CA 0.731 45.837 45.100 0.011 0.000 0.793 102 G HN 0.442 nan 8.290 nan 0.000 0.539 103 L N 1.024 122.218 121.223 -0.048 0.000 2.027 103 L HA 0.038 4.389 4.340 0.020 0.000 0.206 103 L C 2.866 179.682 176.870 -0.089 0.000 1.074 103 L CA 1.452 56.271 54.840 -0.035 0.000 0.745 103 L CB -0.612 41.498 42.059 0.084 0.000 0.898 103 L HN 0.055 nan 8.230 nan 0.000 0.433 104 V N 0.041 119.902 119.914 -0.088 0.000 2.252 104 V HA -0.345 3.787 4.120 0.020 0.000 0.249 104 V C 2.388 178.386 176.094 -0.160 0.000 1.056 104 V CA 2.122 64.351 62.300 -0.119 0.000 1.022 104 V CB -0.981 30.762 31.823 -0.134 0.000 0.641 104 V HN 0.446 nan 8.190 nan 0.000 0.445 105 D N 0.104 120.370 120.400 -0.223 0.000 2.116 105 D HA -0.182 4.470 4.640 0.020 0.000 0.193 105 D C 2.179 178.379 176.300 -0.168 0.000 0.998 105 D CA 1.785 55.652 54.000 -0.222 0.000 0.836 105 D CB -0.361 40.281 40.800 -0.264 0.000 0.951 105 D HN 0.425 nan 8.370 nan 0.000 0.449 106 A N 0.020 122.731 122.820 -0.182 0.000 1.902 106 A HA -0.132 4.200 4.320 0.020 0.000 0.217 106 A C 2.395 179.913 177.584 -0.110 0.000 1.181 106 A CA 0.986 52.892 52.037 -0.218 0.000 0.623 106 A CB -0.764 17.936 19.000 -0.502 0.000 0.818 106 A HN 0.294 nan 8.150 nan 0.000 0.443 107 L N -0.699 120.453 121.223 -0.119 0.000 2.141 107 L HA -0.135 4.217 4.340 0.020 0.000 0.209 107 L C 2.496 179.356 176.870 -0.017 0.000 1.094 107 L CA 0.782 55.588 54.840 -0.056 0.000 0.763 107 L CB -0.353 41.666 42.059 -0.068 0.000 0.908 107 L HN 0.259 nan 8.230 nan 0.000 0.437 108 V N -0.004 119.872 119.914 -0.063 0.000 2.358 108 V HA -0.186 3.946 4.120 0.020 0.000 0.246 108 V C 2.533 178.579 176.094 -0.080 0.000 1.047 108 V CA 1.910 64.169 62.300 -0.070 0.000 1.035 108 V CB -1.005 30.756 31.823 -0.103 0.000 0.658 108 V HN 0.569 nan 8.190 nan 0.000 0.452 109 G N -1.947 106.780 108.800 -0.121 0.000 2.527 109 G HA2 -0.243 3.728 3.960 0.020 0.000 0.219 109 G HA3 -0.243 3.728 3.960 0.020 0.000 0.219 109 G C 1.070 175.751 174.900 -0.366 0.000 1.117 109 G CA 0.610 45.563 45.100 -0.245 0.000 0.759 109 G HN 0.608 nan 8.290 nan 0.000 0.556 110 Y N -0.419 119.829 120.300 -0.086 0.000 2.584 110 Y HA 0.370 4.931 4.550 0.019 0.000 0.254 110 Y C 1.789 177.658 175.900 -0.052 0.000 1.177 110 Y CA -0.510 57.550 58.100 -0.065 0.000 1.216 110 Y CB 0.572 38.988 38.460 -0.074 0.000 1.172 110 Y HN 0.186 nan 8.280 nan 0.000 0.529 111 G N 1.307 110.129 108.800 0.036 0.000 2.249 111 G HA2 -0.308 3.664 3.960 0.020 0.000 0.273 111 G HA3 -0.308 3.664 3.960 0.020 0.000 0.273 111 G C -0.329 174.586 174.900 0.024 0.000 1.036 111 G CA 0.212 45.321 45.100 0.015 0.000 0.824 111 G HN 0.300 nan 8.290 nan 0.000 0.504 112 L N -0.512 120.728 121.223 0.029 0.000 2.334 112 L HA 0.668 5.020 4.340 0.020 0.000 0.273 112 L C 0.087 176.951 176.870 -0.010 0.000 1.013 112 L CA -0.875 53.972 54.840 0.012 0.000 0.816 112 L CB 1.660 43.727 42.059 0.013 0.000 1.278 112 L HN 0.118 nan 8.230 nan 0.000 0.431 113 D N 0.111 120.504 120.400 -0.012 0.000 2.384 113 D HA 0.263 4.915 4.640 0.020 0.000 0.250 113 D C 0.579 176.867 176.300 -0.019 0.000 1.029 113 D CA -0.627 53.362 54.000 -0.019 0.000 0.990 113 D CB 1.518 42.310 40.800 -0.013 0.000 1.175 113 D HN 0.187 nan 8.370 nan 0.000 0.532 114 L N 0.875 122.083 121.223 -0.024 0.000 1.994 114 L HA -0.086 4.266 4.340 0.020 0.000 0.208 114 L C 1.728 178.594 176.870 -0.007 0.000 1.071 114 L CA 1.855 56.684 54.840 -0.019 0.000 0.745 114 L CB -0.570 41.470 42.059 -0.032 0.000 0.892 114 L HN 0.485 nan 8.230 nan 0.000 0.431 115 E N -0.754 119.443 120.200 -0.005 0.000 2.472 115 E HA -0.101 4.261 4.350 0.020 0.000 0.200 115 E C 1.983 178.587 176.600 0.006 0.000 1.046 115 E CA 1.120 57.523 56.400 0.005 0.000 0.871 115 E CB 0.123 29.828 29.700 0.008 0.000 0.806 115 E HN 0.569 nan 8.360 nan 0.000 0.533 116 V N -2.879 117.036 119.914 0.001 0.000 2.672 116 V HA 0.211 4.342 4.120 0.020 0.000 0.242 116 V C 2.167 178.263 176.094 0.003 0.000 1.059 116 V CA 1.024 63.326 62.300 0.003 0.000 1.081 116 V CB -0.136 31.688 31.823 0.002 0.000 0.752 116 V HN 0.094 nan 8.190 nan 0.000 0.472 117 A N 0.954 123.773 122.820 -0.002 0.000 1.930 117 A HA 0.597 4.929 4.320 0.020 0.000 0.215 117 A C 1.736 179.325 177.584 0.008 0.000 1.176 117 A CA 1.249 53.285 52.037 -0.002 0.000 0.632 117 A CB -0.576 18.416 19.000 -0.014 0.000 0.819 117 A HN 1.296 nan 8.150 nan 0.000 0.445 118 A N 0.889 123.715 122.820 0.010 0.000 2.802 118 A HA 0.591 4.923 4.320 0.020 0.000 0.344 118 A C -2.860 174.737 177.584 0.021 0.000 1.215 118 A CA -1.635 50.413 52.037 0.019 0.000 0.821 118 A CB 0.241 19.254 19.000 0.022 0.000 1.099 118 A HN 0.221 nan 8.150 nan 0.000 0.479 119 P HA 0.257 nan 4.420 nan 0.000 0.268 119 P C 0.991 178.307 177.300 0.027 0.000 1.204 119 P CA 1.661 64.773 63.100 0.021 0.000 0.768 119 P CB 1.142 32.853 31.700 0.018 0.000 0.842 120 G N 2.406 111.224 108.800 0.030 0.000 2.195 120 G HA2 -0.311 3.661 3.960 0.020 0.000 0.246 120 G HA3 -0.311 3.661 3.960 0.020 0.000 0.246 120 G C 1.099 176.031 174.900 0.052 0.000 0.984 120 G CA 0.521 45.643 45.100 0.037 0.000 0.633 120 G HN 0.679 nan 8.290 nan 0.000 0.525 121 A N 0.328 123.178 122.820 0.050 0.000 1.865 121 A HA 0.036 4.368 4.320 0.020 0.000 0.217 121 A C 1.909 179.553 177.584 0.101 0.000 1.191 121 A CA 2.471 54.549 52.037 0.067 0.000 0.623 121 A CB -0.573 18.449 19.000 0.037 0.000 0.826 121 A HN 0.683 nan 8.150 nan 0.000 0.444 122 E N -0.554 119.691 120.200 0.076 0.000 2.048 122 E HA -0.214 4.148 4.350 0.020 0.000 0.202 122 E C 2.268 178.946 176.600 0.130 0.000 1.021 122 E CA 1.490 57.949 56.400 0.098 0.000 0.825 122 E CB -0.309 29.428 29.700 0.061 0.000 0.756 122 E HN 0.572 nan 8.360 nan 0.000 0.454 123 A N 0.777 123.649 122.820 0.086 0.000 1.908 123 A HA -0.175 4.157 4.320 0.020 0.000 0.218 123 A C 2.338 179.964 177.584 0.071 0.000 1.181 123 A CA 2.060 54.137 52.037 0.066 0.000 0.627 123 A CB -0.829 18.196 19.000 0.041 0.000 0.818 123 A HN 0.406 nan 8.150 nan 0.000 0.445 124 A N -1.380 121.495 122.820 0.091 0.000 1.873 124 A HA -0.022 4.310 4.320 0.020 0.000 0.215 124 A C 2.061 179.714 177.584 0.115 0.000 1.186 124 A CA 1.589 53.678 52.037 0.086 0.000 0.616 124 A CB -0.724 18.334 19.000 0.095 0.000 0.823 124 A HN 0.607 nan 8.150 nan 0.000 0.442 125 F N 0.319 120.288 119.950 0.032 0.000 2.102 125 F HA -0.125 4.404 4.527 0.003 0.000 0.298 125 F C 2.006 177.821 175.800 0.024 0.000 1.105 125 F CA 1.538 59.570 58.000 0.053 0.000 1.239 125 F CB -0.268 38.779 39.000 0.078 0.000 0.991 125 F HN 0.147 nan 8.300 nan 0.000 0.474 126 L N -0.397 120.884 121.223 0.096 0.000 1.989 126 L HA -0.262 4.090 4.340 0.020 0.000 0.211 126 L C 2.743 179.554 176.870 -0.098 0.000 1.071 126 L CA 1.452 56.287 54.840 -0.008 0.000 0.749 126 L CB -1.012 41.079 42.059 0.053 0.000 0.890 126 L HN 0.244 nan 8.230 nan 0.000 0.431 127 A N -0.808 121.973 122.820 -0.065 0.000 1.940 127 A HA -0.219 4.112 4.320 0.020 0.000 0.219 127 A C 2.256 179.748 177.584 -0.154 0.000 1.176 127 A CA 2.334 54.319 52.037 -0.086 0.000 0.631 127 A CB -0.908 18.064 19.000 -0.048 0.000 0.814 127 A HN 0.461 nan 8.150 nan 0.000 0.446 128 T N 0.619 115.050 114.554 -0.204 0.000 2.595 128 T HA -0.152 4.209 4.350 0.020 0.000 0.264 128 T C 1.844 176.264 174.700 -0.467 0.000 1.058 128 T CA 1.536 63.441 62.100 -0.325 0.000 1.166 128 T CB -0.546 68.114 68.868 -0.346 0.000 0.863 128 T HN 0.357 nan 8.240 nan 0.000 0.415 129 L N 0.779 121.660 121.223 -0.571 0.000 2.051 129 L HA -0.152 4.200 4.340 0.020 0.000 0.214 129 L C 2.991 179.680 176.870 -0.303 0.000 1.076 129 L CA 1.531 56.081 54.840 -0.484 0.000 0.758 129 L CB -1.118 40.698 42.059 -0.404 0.000 0.890 129 L HN 0.440 nan 8.230 nan 0.000 0.433 130 G N -0.708 107.955 108.800 -0.229 0.000 2.469 130 G HA2 -0.263 3.709 3.960 0.020 0.000 0.219 130 G HA3 -0.263 3.709 3.960 0.020 0.000 0.219 130 G C 1.442 176.249 174.900 -0.156 0.000 1.150 130 G CA 0.781 45.787 45.100 -0.156 0.000 0.763 130 G HN 0.441 nan 8.290 nan 0.000 0.561 131 E N -0.101 119.991 120.200 -0.179 0.000 2.107 131 E HA 0.021 4.383 4.350 0.020 0.000 0.191 131 E C 2.625 179.116 176.600 -0.181 0.000 0.982 131 E CA 0.330 56.634 56.400 -0.159 0.000 0.809 131 E CB -0.126 29.483 29.700 -0.152 0.000 0.756 131 E HN 0.406 nan 8.360 nan 0.000 0.459 132 L N 0.602 121.675 121.223 -0.251 0.000 2.093 132 L HA -0.178 4.174 4.340 0.020 0.000 0.208 132 L C 2.503 179.247 176.870 -0.209 0.000 1.085 132 L CA 0.506 55.193 54.840 -0.255 0.000 0.755 132 L CB -0.302 41.534 42.059 -0.371 0.000 0.904 132 L HN 0.155 nan 8.230 nan 0.000 0.435 133 L N -0.019 121.085 121.223 -0.198 0.000 2.072 133 L HA -0.048 4.304 4.340 0.020 0.000 0.205 133 L C 2.625 179.422 176.870 -0.121 0.000 1.079 133 L CA 1.835 56.577 54.840 -0.163 0.000 0.752 133 L CB -0.609 41.366 42.059 -0.139 0.000 0.906 133 L HN 0.113 nan 8.230 nan 0.000 0.436 134 A N -0.234 122.521 122.820 -0.108 0.000 1.902 134 A HA -0.116 4.216 4.320 0.020 0.000 0.217 134 A C 2.457 179.997 177.584 -0.074 0.000 1.181 134 A CA 1.825 53.814 52.037 -0.080 0.000 0.623 134 A CB -1.222 17.733 19.000 -0.075 0.000 0.818 134 A HN 0.585 nan 8.150 nan 0.000 0.443 135 A N -0.246 122.522 122.820 -0.087 0.000 1.902 135 A HA 0.148 4.480 4.320 0.020 0.000 0.217 135 A C 2.476 180.022 177.584 -0.064 0.000 1.181 135 A CA 2.170 54.162 52.037 -0.074 0.000 0.623 135 A CB -0.920 18.029 19.000 -0.086 0.000 0.818 135 A HN 1.055 nan 8.150 nan 0.000 0.443 136 A N -1.076 121.694 122.820 -0.083 0.000 1.970 136 A HA -0.092 4.240 4.320 0.020 0.000 0.216 136 A C 2.100 179.662 177.584 -0.038 0.000 1.170 136 A CA 1.393 53.390 52.037 -0.067 0.000 0.645 136 A CB -0.438 18.485 19.000 -0.130 0.000 0.816 136 A HN 0.632 nan 8.150 nan 0.000 0.447 137 Q N -0.780 118.991 119.800 -0.048 0.000 2.050 137 Q HA -0.189 4.163 4.340 0.020 0.000 0.202 137 Q C 2.360 178.349 176.000 -0.018 0.000 0.980 137 Q CA 1.708 57.495 55.803 -0.028 0.000 0.840 137 Q CB -0.178 28.539 28.738 -0.035 0.000 0.898 137 Q HN 0.615 nan 8.270 nan 0.000 0.424 138 R N 0.368 120.852 120.500 -0.025 0.000 2.096 138 R HA -0.184 4.168 4.340 0.020 0.000 0.240 138 R C 2.030 178.324 176.300 -0.011 0.000 1.139 138 R CA 1.638 57.727 56.100 -0.020 0.000 0.952 138 R CB -0.378 29.906 30.300 -0.027 0.000 0.854 138 R HN 0.278 nan 8.270 nan 0.000 0.436 139 A N -0.745 122.069 122.820 -0.010 0.000 2.216 139 A HA 0.122 4.454 4.320 0.020 0.000 0.214 139 A C 1.390 178.982 177.584 0.012 0.000 1.160 139 A CA 1.008 53.046 52.037 0.001 0.000 0.725 139 A CB -0.516 18.486 19.000 0.004 0.000 0.784 139 A HN 0.600 nan 8.150 nan 0.000 0.472 140 G N -1.294 107.513 108.800 0.012 0.000 2.160 140 G HA2 -0.292 3.680 3.960 0.020 0.000 0.244 140 G HA3 -0.292 3.680 3.960 0.020 0.000 0.244 140 G C 0.762 175.686 174.900 0.042 0.000 1.022 140 G CA 1.406 46.519 45.100 0.021 0.000 0.741 140 G HN 1.307 nan 8.290 nan 0.000 0.508 141 T N -3.801 110.790 114.554 0.061 0.000 3.014 141 T HA 0.555 4.917 4.350 0.020 0.000 0.250 141 T C 0.679 175.476 174.700 0.162 0.000 1.060 141 T CA 0.658 62.829 62.100 0.119 0.000 1.040 141 T CB 1.023 69.999 68.868 0.180 0.000 0.971 141 T HN 0.690 nan 8.240 nan 0.000 0.497 142 V N 3.022 122.993 119.914 0.094 0.000 2.680 142 V HA 0.475 4.607 4.120 0.020 0.000 0.309 142 V C 0.079 176.200 176.094 0.045 0.000 1.052 142 V CA -1.684 60.664 62.300 0.081 0.000 0.908 142 V CB 2.024 33.834 31.823 -0.023 0.000 1.001 142 V HN 0.541 nan 8.190 nan 0.000 0.431 143 R N 3.301 123.830 120.500 0.050 0.000 2.538 143 R HA 0.252 4.604 4.340 0.020 0.000 0.282 143 R C 0.920 177.227 176.300 0.012 0.000 1.009 143 R CA 0.487 56.606 56.100 0.031 0.000 1.063 143 R CB 0.389 30.710 30.300 0.036 0.000 0.945 143 R HN 0.758 nan 8.270 nan 0.000 0.414 144 A N 2.974 125.799 122.820 0.008 0.000 2.121 144 A HA -0.138 4.194 4.320 0.020 0.000 0.218 144 A C 0.815 178.398 177.584 -0.002 0.000 1.154 144 A CA 1.230 53.267 52.037 -0.001 0.000 0.679 144 A CB -0.321 18.679 19.000 -0.001 0.000 0.795 144 A HN 0.929 nan 8.150 nan 0.000 0.458 145 D N -0.285 120.116 120.400 0.003 0.000 2.889 145 D HA 0.279 4.931 4.640 0.020 0.000 0.243 145 D C -0.516 175.786 176.300 0.004 0.000 1.270 145 D CA -0.107 53.895 54.000 0.003 0.000 0.838 145 D CB 0.022 40.826 40.800 0.007 0.000 1.040 145 D HN 0.027 nan 8.370 nan 0.000 0.480 146 V N 1.493 121.406 119.914 -0.001 0.000 2.709 146 V HA 0.277 4.409 4.120 0.020 0.000 0.308 146 V C -0.715 175.371 176.094 -0.012 0.000 1.062 146 V CA -0.797 61.501 62.300 -0.003 0.000 0.901 146 V CB 2.340 34.163 31.823 -0.001 0.000 1.003 146 V HN 0.335 nan 8.190 nan 0.000 0.425 147 D N 2.997 123.392 120.400 -0.009 0.000 2.506 147 D HA 0.282 4.933 4.640 0.020 0.000 0.254 147 D C 0.858 177.147 176.300 -0.018 0.000 1.089 147 D CA -0.476 53.514 54.000 -0.016 0.000 1.050 147 D CB 1.683 42.477 40.800 -0.010 0.000 1.221 147 D HN 0.235 nan 8.370 nan 0.000 0.589 148 V N -0.064 119.835 119.914 -0.025 0.000 2.809 148 V HA -0.013 4.119 4.120 0.020 0.000 0.256 148 V C 1.992 178.087 176.094 0.000 0.000 1.080 148 V CA 2.161 64.442 62.300 -0.031 0.000 1.102 148 V CB -0.880 30.912 31.823 -0.052 0.000 0.705 148 V HN 0.685 nan 8.190 nan 0.000 0.475 149 A N -0.353 122.472 122.820 0.009 0.000 2.015 149 A HA -0.060 4.271 4.320 0.020 0.000 0.219 149 A C 2.240 179.843 177.584 0.031 0.000 1.163 149 A CA 1.929 53.982 52.037 0.026 0.000 0.646 149 A CB -0.486 18.527 19.000 0.021 0.000 0.806 149 A HN 0.493 nan 8.150 nan 0.000 0.448 150 V N 0.319 120.246 119.914 0.022 0.000 2.488 150 V HA -0.152 3.980 4.120 0.020 0.000 0.246 150 V C 2.360 178.474 176.094 0.033 0.000 1.046 150 V CA 1.217 63.533 62.300 0.026 0.000 1.053 150 V CB -0.600 31.234 31.823 0.018 0.000 0.679 150 V HN 0.466 nan 8.190 nan 0.000 0.458 151 I N 0.483 121.066 120.570 0.023 0.000 2.142 151 I HA -0.231 3.951 4.170 0.020 0.000 0.240 151 I C 2.444 178.605 176.117 0.074 0.000 1.078 151 I CA 1.685 63.004 61.300 0.030 0.000 1.343 151 I CB -1.288 36.706 38.000 -0.010 0.000 1.046 151 I HN 0.363 nan 8.210 nan 0.000 0.405 152 K N 1.115 121.566 120.400 0.084 0.000 2.059 152 K HA -0.240 4.092 4.320 0.020 0.000 0.212 152 K C 2.155 178.824 176.600 0.114 0.000 1.050 152 K CA 2.133 58.504 56.287 0.140 0.000 0.927 152 K CB -0.060 32.517 32.500 0.129 0.000 0.714 152 K HN 0.284 nan 8.250 nan 0.000 0.447 153 A N 1.260 124.126 122.820 0.078 0.000 1.902 153 A HA -0.127 4.205 4.320 0.020 0.000 0.217 153 A C 2.191 179.813 177.584 0.065 0.000 1.181 153 A CA 1.334 53.409 52.037 0.064 0.000 0.623 153 A CB -0.568 18.461 19.000 0.048 0.000 0.818 153 A HN 0.341 nan 8.150 nan 0.000 0.443 154 L N -0.494 120.770 121.223 0.067 0.000 2.083 154 L HA -0.093 4.259 4.340 0.020 0.000 0.209 154 L C 1.308 178.227 176.870 0.081 0.000 1.083 154 L CA 0.225 55.107 54.840 0.069 0.000 0.752 154 L CB -0.675 41.426 42.059 0.070 0.000 0.899 154 L HN 0.336 nan 8.230 nan 0.000 0.433 169 S N 0.751 116.451 115.700 -0.001 0.000 2.374 169 S HA -0.266 4.216 4.470 0.020 0.000 0.227 169 S C 1.552 176.156 174.600 0.007 0.000 1.037 169 S CA 2.296 60.497 58.200 0.003 0.000 1.024 169 S CB -0.237 62.962 63.200 -0.002 0.000 0.861 169 S HN 0.715 nan 8.310 nan 0.000 0.456 170 E N 0.748 120.950 120.200 0.004 0.000 2.152 170 E HA -0.045 4.317 4.350 0.020 0.000 0.192 170 E C 2.391 178.993 176.600 0.004 0.000 0.983 170 E CA 0.529 56.932 56.400 0.005 0.000 0.818 170 E CB -0.085 29.616 29.700 0.002 0.000 0.758 170 E HN 0.437 nan 8.360 nan 0.000 0.467 171 R N 0.363 120.864 120.500 0.002 0.000 2.066 171 R HA -0.090 4.262 4.340 0.020 0.000 0.232 171 R C 2.461 178.765 176.300 0.007 0.000 1.131 171 R CA 0.960 57.061 56.100 0.002 0.000 0.955 171 R CB -0.323 29.977 30.300 0.000 0.000 0.851 171 R HN -0.003 nan 8.270 nan 0.000 0.432 172 V N 0.376 120.296 119.914 0.010 0.000 2.392 172 V HA -0.217 3.915 4.120 0.020 0.000 0.249 172 V C 2.200 178.309 176.094 0.026 0.000 1.059 172 V CA 1.578 63.888 62.300 0.017 0.000 1.051 172 V CB -0.274 31.559 31.823 0.017 0.000 0.658 172 V HN 0.158 nan 8.190 nan 0.000 0.455 173 V N -0.238 119.693 119.914 0.028 0.000 2.427 173 V HA -0.213 3.919 4.120 0.020 0.000 0.248 173 V C 2.556 178.672 176.094 0.036 0.000 1.051 173 V CA 1.889 64.214 62.300 0.042 0.000 1.048 173 V CB -0.702 31.146 31.823 0.043 0.000 0.666 173 V HN 0.496 nan 8.190 nan 0.000 0.456 174 R N -0.507 120.000 120.500 0.012 0.000 2.075 174 R HA -0.102 4.249 4.340 0.020 0.000 0.232 174 R C 2.241 178.538 176.300 -0.006 0.000 1.126 174 R CA 1.320 57.414 56.100 -0.011 0.000 0.963 174 R CB -0.647 29.641 30.300 -0.020 0.000 0.858 174 R HN 0.377 nan 8.270 nan 0.000 0.435 175 V N 1.887 121.806 119.914 0.008 0.000 2.252 175 V HA -0.303 3.829 4.120 0.020 0.000 0.249 175 V C 2.340 178.453 176.094 0.031 0.000 1.056 175 V CA 1.975 64.283 62.300 0.014 0.000 1.022 175 V CB -0.517 31.316 31.823 0.016 0.000 0.641 175 V HN 0.296 nan 8.190 nan 0.000 0.445 176 I N -0.081 120.518 120.570 0.048 0.000 2.118 176 I HA -0.318 3.864 4.170 0.020 0.000 0.241 176 I C 2.613 178.803 176.117 0.122 0.000 1.070 176 I CA 2.116 63.464 61.300 0.079 0.000 1.327 176 I CB -0.698 37.355 38.000 0.088 0.000 1.034 176 I HN 0.459 nan 8.210 nan 0.000 0.405 177 E N 0.679 120.949 120.200 0.117 0.000 2.051 177 E HA -0.235 4.127 4.350 0.020 0.000 0.192 177 E C 1.789 178.390 176.600 0.002 0.000 0.991 177 E CA 1.333 57.800 56.400 0.111 0.000 0.799 177 E CB -0.172 29.435 29.700 -0.155 0.000 0.748 177 E HN 0.470 nan 8.360 nan 0.000 0.449 178 D N 0.027 120.409 120.400 -0.030 0.000 2.178 178 D HA -0.080 4.572 4.640 0.020 0.000 0.202 178 D C 1.928 178.240 176.300 0.021 0.000 0.974 178 D CA 1.078 55.061 54.000 -0.029 0.000 0.841 178 D CB -0.302 40.479 40.800 -0.031 0.000 0.953 178 D HN 0.256 nan 8.370 nan 0.000 0.478 179 G N -0.183 108.644 108.800 0.045 0.000 2.744 179 G HA2 -0.053 3.919 3.960 0.020 0.000 0.211 179 G HA3 -0.053 3.919 3.960 0.020 0.000 0.211 179 G C 1.604 176.552 174.900 0.080 0.000 1.143 179 G CA -0.069 45.063 45.100 0.053 0.000 0.788 179 G HN 0.233 nan 8.290 nan 0.000 0.534 180 L N -0.566 120.737 121.223 0.132 0.000 2.408 180 L HA 0.301 4.652 4.340 0.020 0.000 0.215 180 L C 1.729 178.723 176.870 0.206 0.000 1.081 180 L CA -0.111 54.841 54.840 0.186 0.000 0.840 180 L CB 0.102 42.350 42.059 0.315 0.000 1.002 180 L HN 0.049 nan 8.230 nan 0.000 0.468 181 R N -0.565 120.049 120.500 0.189 0.000 2.801 181 R HA 0.137 4.489 4.340 0.020 0.000 0.273 181 R C -0.079 176.270 176.300 0.082 0.000 1.080 181 R CA -0.245 55.939 56.100 0.141 0.000 1.197 181 R CB 0.900 31.229 30.300 0.048 0.000 1.109 181 R HN -0.082 nan 8.270 nan 0.000 0.535 182 V N 0.000 119.953 119.914 0.065 0.000 2.409 182 V HA 0.000 4.132 4.120 0.020 0.000 0.244 182 V CA 0.000 62.327 62.300 0.044 0.000 1.235 182 V CB 0.000 31.847 31.823 0.041 0.000 1.184 182 V HN 0.000 nan 8.190 nan 0.000 0.556