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 1g0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDAAIQQTLA KMGIKSSDIQ PAPVAGMKTV LTNSGVLYIT DDGKHIIQGP DATA SEQUENCE MYDVSGTAPV NVTNKMLLKQ LNALEKEMIV YKAPQEKHVI TVFTDITCGY DATA SEQUENCE SHKLHEQMAD YNALGITVRY LAFPRQGLDS DAEKEMKAIW cAKDKNKAFD DATA SEQUENCE DVMAGKSVAP AScDVDIADH YALGVQLGVS GTPAVVLSNG TLVPGYQPPK DATA SEQUENCE EMKEFLDEHQ KMTSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.007 54.000 0.011 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 D N 0.369 120.773 120.400 0.006 0.000 2.123 2 D HA -0.107 4.536 4.640 0.005 0.000 0.196 2 D C 1.973 178.274 176.300 0.001 0.000 0.992 2 D CA 2.324 56.326 54.000 0.003 0.000 0.833 2 D CB -0.419 40.382 40.800 0.002 0.000 0.954 2 D HN 0.559 nan 8.370 nan 0.000 0.455 3 A N 1.143 123.964 122.820 0.002 0.000 1.940 3 A HA -0.113 4.210 4.320 0.005 0.000 0.219 3 A C 2.346 179.930 177.584 -0.000 0.000 1.176 3 A CA 2.364 54.401 52.037 0.000 0.000 0.631 3 A CB -0.648 18.353 19.000 0.001 0.000 0.814 3 A HN 0.262 nan 8.150 nan 0.000 0.446 4 A N -0.153 122.668 122.820 0.002 0.000 1.873 4 A HA -0.050 4.273 4.320 0.005 0.000 0.215 4 A C 2.122 179.706 177.584 -0.001 0.000 1.186 4 A CA 1.469 53.507 52.037 0.001 0.000 0.616 4 A CB -0.579 18.424 19.000 0.005 0.000 0.823 4 A HN 0.488 nan 8.150 nan 0.000 0.442 5 I N -0.498 120.073 120.570 0.002 0.000 2.226 5 I HA -0.266 3.907 4.170 0.005 0.000 0.245 5 I C 2.635 178.748 176.117 -0.006 0.000 1.100 5 I CA 1.139 62.438 61.300 -0.000 0.000 1.374 5 I CB -0.273 37.727 38.000 0.001 0.000 1.057 5 I HN 0.314 nan 8.210 nan 0.000 0.413 6 Q N 0.412 120.209 119.800 -0.005 0.000 2.167 6 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 6 Q C 2.139 178.135 176.000 -0.007 0.000 0.970 6 Q CA 1.414 57.213 55.803 -0.007 0.000 0.855 6 Q CB -0.260 28.475 28.738 -0.006 0.000 0.911 6 Q HN 0.627 nan 8.270 nan 0.000 0.438 7 Q N -0.626 119.170 119.800 -0.007 0.000 2.079 7 Q HA -0.082 4.260 4.340 0.005 0.000 0.200 7 Q C 2.035 178.029 176.000 -0.011 0.000 0.974 7 Q CA 1.518 57.316 55.803 -0.008 0.000 0.840 7 Q CB -0.029 28.705 28.738 -0.008 0.000 0.898 7 Q HN 0.294 nan 8.270 nan 0.000 0.430 8 T N 1.419 115.966 114.554 -0.012 0.000 2.737 8 T HA -0.085 4.268 4.350 0.005 0.000 0.265 8 T C 1.873 176.565 174.700 -0.013 0.000 1.038 8 T CA 0.910 63.001 62.100 -0.015 0.000 1.144 8 T CB -0.187 68.671 68.868 -0.016 0.000 0.866 8 T HN 0.155 nan 8.240 nan 0.000 0.434 9 L N 0.763 121.980 121.223 -0.012 0.000 2.046 9 L HA -0.067 4.276 4.340 0.005 0.000 0.208 9 L C 3.036 179.900 176.870 -0.010 0.000 1.077 9 L CA 1.212 56.045 54.840 -0.012 0.000 0.747 9 L CB -0.687 41.363 42.059 -0.014 0.000 0.896 9 L HN 0.225 nan 8.230 nan 0.000 0.432 10 A N 0.018 122.833 122.820 -0.009 0.000 1.933 10 A HA -0.226 4.096 4.320 0.005 0.000 0.218 10 A C 2.328 179.908 177.584 -0.008 0.000 1.175 10 A CA 1.642 53.674 52.037 -0.008 0.000 0.628 10 A CB -0.381 18.615 19.000 -0.007 0.000 0.814 10 A HN 0.300 nan 8.150 nan 0.000 0.444 11 K N -1.057 119.337 120.400 -0.009 0.000 2.152 11 K HA -0.062 4.261 4.320 0.005 0.000 0.206 11 K C 1.360 177.955 176.600 -0.008 0.000 1.048 11 K CA 1.683 57.964 56.287 -0.009 0.000 0.933 11 K CB -0.198 32.294 32.500 -0.012 0.000 0.721 11 K HN 0.590 nan 8.250 nan 0.000 0.447 12 M N -0.709 118.886 119.600 -0.008 0.000 2.383 12 M HA 0.191 4.674 4.480 0.005 0.000 0.247 12 M C 0.408 176.705 176.300 -0.006 0.000 1.117 12 M CA 0.100 55.396 55.300 -0.007 0.000 0.995 12 M CB 1.200 33.796 32.600 -0.007 0.000 1.480 12 M HN 0.172 nan 8.290 nan 0.000 0.485 13 G N 2.634 111.431 108.800 -0.006 0.000 2.324 13 G HA2 -0.223 3.739 3.960 0.005 0.000 0.292 13 G HA3 -0.223 3.739 3.960 0.005 0.000 0.292 13 G C -0.373 174.523 174.900 -0.006 0.000 1.079 13 G CA -0.114 44.983 45.100 -0.005 0.000 1.026 13 G HN 0.534 nan 8.290 nan 0.000 0.506 14 I N 0.189 120.754 120.570 -0.008 0.000 2.436 14 I HA 0.325 4.498 4.170 0.005 0.000 0.289 14 I C 0.520 176.631 176.117 -0.010 0.000 1.010 14 I CA -1.056 60.239 61.300 -0.009 0.000 1.098 14 I CB 1.848 39.840 38.000 -0.012 0.000 1.266 14 I HN 0.302 nan 8.210 nan 0.000 0.434 15 K N 4.304 124.699 120.400 -0.010 0.000 2.273 15 K HA 0.322 4.645 4.320 0.005 0.000 0.287 15 K C -0.009 176.583 176.600 -0.013 0.000 1.089 15 K CA -0.335 55.947 56.287 -0.009 0.000 0.909 15 K CB 1.392 33.889 32.500 -0.006 0.000 1.123 15 K HN 0.475 nan 8.250 nan 0.000 0.473 16 S N 2.415 118.106 115.700 -0.014 0.000 2.546 16 S HA -0.077 4.396 4.470 0.005 0.000 0.290 16 S C 1.065 175.655 174.600 -0.017 0.000 1.262 16 S CA -0.153 58.036 58.200 -0.019 0.000 1.083 16 S CB 0.569 63.758 63.200 -0.017 0.000 0.859 16 S HN 0.764 nan 8.310 nan 0.000 0.495 17 S N 3.039 118.727 115.700 -0.021 0.000 2.425 17 S HA 0.109 4.582 4.470 0.005 0.000 0.225 17 S C 0.007 174.597 174.600 -0.017 0.000 1.024 17 S CA 0.793 58.983 58.200 -0.016 0.000 0.951 17 S CB -0.237 62.952 63.200 -0.017 0.000 0.796 17 S HN 0.951 nan 8.310 nan 0.000 0.498 18 D N -1.099 119.287 120.400 -0.024 0.000 2.712 18 D HA 0.147 4.790 4.640 0.005 0.000 0.231 18 D C -1.568 174.714 176.300 -0.031 0.000 1.105 18 D CA -0.294 53.693 54.000 -0.022 0.000 0.762 18 D CB 0.106 40.896 40.800 -0.018 0.000 2.410 18 D HN 0.146 nan 8.370 nan 0.000 0.467 19 I N 3.491 124.047 120.570 -0.023 0.000 2.307 19 I HA 0.272 4.445 4.170 0.005 0.000 0.287 19 I C 0.242 176.349 176.117 -0.017 0.000 1.054 19 I CA -0.635 60.650 61.300 -0.025 0.000 1.218 19 I CB 0.988 38.979 38.000 -0.016 0.000 1.398 19 I HN 0.239 nan 8.210 nan 0.000 0.475 20 Q N 6.761 126.547 119.800 -0.022 0.000 2.195 20 Q HA 0.556 4.899 4.340 0.005 0.000 0.250 20 Q C -2.369 173.635 176.000 0.005 0.000 0.988 20 Q CA -1.872 53.926 55.803 -0.008 0.000 0.911 20 Q CB 1.571 30.302 28.738 -0.011 0.000 1.258 20 Q HN 0.240 nan 8.270 nan 0.000 0.475 21 P HA 0.247 nan 4.420 nan 0.000 0.274 21 P C -1.454 175.880 177.300 0.056 0.000 1.246 21 P CA -0.093 63.026 63.100 0.032 0.000 0.795 21 P CB 0.688 32.403 31.700 0.025 0.000 1.006 22 A N 1.923 124.785 122.820 0.071 0.000 2.401 22 A HA 0.586 4.909 4.320 0.005 0.000 0.310 22 A C -1.992 175.629 177.584 0.061 0.000 1.075 22 A CA -1.334 50.767 52.037 0.106 0.000 0.746 22 A CB 0.668 19.769 19.000 0.169 0.000 1.277 22 A HN 0.423 nan 8.150 nan 0.000 0.425 23 P HA 0.059 nan 4.420 nan 0.000 0.242 23 P C -0.245 177.058 177.300 0.005 0.000 1.197 23 P CA 0.630 63.741 63.100 0.019 0.000 0.765 23 P CB 0.008 31.714 31.700 0.009 0.000 0.936 24 V N 0.805 120.724 119.914 0.008 0.000 2.448 24 V HA 0.530 4.653 4.120 0.005 0.000 0.295 24 V C 0.611 176.714 176.094 0.014 0.000 1.025 24 V CA -1.319 60.979 62.300 -0.004 0.000 0.859 24 V CB 1.358 33.162 31.823 -0.031 0.000 0.988 24 V HN 0.099 nan 8.190 nan 0.000 0.431 25 A N 3.511 126.336 122.820 0.008 0.000 2.483 25 A HA 0.539 4.862 4.320 0.005 0.000 0.238 25 A C 1.531 179.126 177.584 0.018 0.000 1.070 25 A CA 0.702 52.747 52.037 0.013 0.000 0.770 25 A CB -0.239 18.766 19.000 0.007 0.000 1.008 25 A HN 2.249 nan 8.150 nan 0.000 0.497 26 G N -0.102 108.712 108.800 0.024 0.000 2.184 26 G HA2 -0.223 3.740 3.960 0.005 0.000 0.264 26 G HA3 -0.223 3.740 3.960 0.005 0.000 0.264 26 G C 0.122 175.049 174.900 0.044 0.000 0.975 26 G CA 1.095 46.212 45.100 0.029 0.000 0.642 26 G HN 1.906 nan 8.290 nan 0.000 0.536 27 M N -2.325 117.307 119.600 0.054 0.000 2.618 27 M HA 0.890 5.372 4.480 0.005 0.000 0.281 27 M C -1.158 175.195 176.300 0.089 0.000 1.267 27 M CA -1.253 54.095 55.300 0.080 0.000 0.845 27 M CB 1.914 34.579 32.600 0.108 0.000 1.732 27 M HN -0.161 nan 8.290 nan 0.000 0.461 28 K N 1.026 121.482 120.400 0.093 0.000 2.318 28 K HA 0.557 4.879 4.320 0.005 0.000 0.249 28 K C -1.111 175.520 176.600 0.051 0.000 0.942 28 K CA -0.706 55.621 56.287 0.066 0.000 0.808 28 K CB 2.424 34.940 32.500 0.026 0.000 1.189 28 K HN 0.813 nan 8.250 nan 0.000 0.428 29 T N 1.344 115.906 114.554 0.013 0.000 2.794 29 T HA 0.292 4.645 4.350 0.005 0.000 0.296 29 T C -0.174 174.419 174.700 -0.179 0.000 0.949 29 T CA -0.394 61.606 62.100 -0.167 0.000 1.101 29 T CB 0.517 69.349 68.868 -0.060 0.000 0.905 29 T HN 0.158 nan 8.240 nan 0.000 0.516 30 V N 5.238 124.989 119.914 -0.271 0.000 2.409 30 V HA 0.328 4.451 4.120 0.005 0.000 0.290 30 V C -0.378 175.619 176.094 -0.161 0.000 1.017 30 V CA -0.997 61.205 62.300 -0.164 0.000 0.841 30 V CB 1.369 33.120 31.823 -0.120 0.000 1.003 30 V HN 0.663 nan 8.190 nan 0.000 0.426 31 L N 6.542 127.700 121.223 -0.110 0.000 2.315 31 L HA 0.739 5.082 4.340 0.005 0.000 0.283 31 L C 0.461 177.295 176.870 -0.061 0.000 1.089 31 L CA 0.927 55.716 54.840 -0.085 0.000 0.833 31 L CB 0.871 42.894 42.059 -0.059 0.000 1.170 31 L HN 0.924 nan 8.230 nan 0.000 0.442 32 T N 0.770 115.290 114.554 -0.057 0.000 2.864 32 T HA 0.361 4.714 4.350 0.005 0.000 0.289 32 T C 0.985 175.670 174.700 -0.026 0.000 1.082 32 T CA -0.294 61.782 62.100 -0.038 0.000 1.009 32 T CB 0.902 69.746 68.868 -0.040 0.000 1.234 32 T HN 0.613 nan 8.240 nan 0.000 0.526 33 N N 0.735 119.424 118.700 -0.017 0.000 2.272 33 N HA -0.115 4.628 4.740 0.005 0.000 0.185 33 N C 1.330 176.835 175.510 -0.009 0.000 1.014 33 N CA 1.013 54.059 53.050 -0.008 0.000 0.870 33 N CB -0.459 38.026 38.487 -0.005 0.000 0.975 33 N HN 0.444 nan 8.380 nan 0.000 0.433 34 S N -0.580 115.111 115.700 -0.015 0.000 2.575 34 S HA 0.378 4.851 4.470 0.005 0.000 0.215 34 S C 1.101 175.688 174.600 -0.023 0.000 0.966 34 S CA 0.223 58.414 58.200 -0.014 0.000 0.911 34 S CB 0.239 63.431 63.200 -0.013 0.000 0.780 34 S HN 0.882 nan 8.310 nan 0.000 0.514 35 G N 0.733 109.514 108.800 -0.031 0.000 2.378 35 G HA2 -0.143 3.820 3.960 0.005 0.000 0.198 35 G HA3 -0.143 3.820 3.960 0.005 0.000 0.198 35 G C -0.946 173.911 174.900 -0.072 0.000 1.223 35 G CA -0.616 44.458 45.100 -0.043 0.000 1.088 35 G HN 0.248 nan 8.290 nan 0.000 0.530 36 V N 1.551 121.410 119.914 -0.092 0.000 2.407 36 V HA 0.702 4.825 4.120 0.005 0.000 0.278 36 V C 0.625 176.590 176.094 -0.214 0.000 1.037 36 V CA -0.226 61.971 62.300 -0.172 0.000 0.900 36 V CB 0.748 32.464 31.823 -0.179 0.000 0.983 36 V HN 0.684 nan 8.190 nan 0.000 0.459 37 L N 4.353 125.391 121.223 -0.308 0.000 2.327 37 L HA 0.645 4.988 4.340 0.005 0.000 0.258 37 L C -1.447 175.114 176.870 -0.516 0.000 1.024 37 L CA -0.925 53.762 54.840 -0.254 0.000 0.825 37 L CB 2.315 44.313 42.059 -0.102 0.000 1.386 37 L HN 0.449 nan 8.230 nan 0.000 0.417 38 Y N 1.551 121.854 120.300 0.004 0.000 2.341 38 Y HA 0.635 5.188 4.550 0.005 0.000 0.338 38 Y C -0.205 175.708 175.900 0.021 0.000 0.965 38 Y CA -0.468 57.637 58.100 0.008 0.000 1.108 38 Y CB 1.668 40.131 38.460 0.005 0.000 1.180 38 Y HN 0.230 nan 8.280 nan 0.000 0.458 39 I N 2.946 123.576 120.570 0.101 0.000 2.498 39 I HA 0.330 4.503 4.170 0.005 0.000 0.290 39 I C -0.058 176.115 176.117 0.094 0.000 1.032 39 I CA -1.093 60.258 61.300 0.085 0.000 1.073 39 I CB 2.251 40.271 38.000 0.034 0.000 1.251 39 I HN 0.591 nan 8.210 nan 0.000 0.426 40 T N -0.389 114.232 114.554 0.111 0.000 2.855 40 T HA 0.036 4.389 4.350 0.005 0.000 0.314 40 T C 0.751 175.494 174.700 0.072 0.000 1.077 40 T CA -0.481 61.680 62.100 0.102 0.000 1.095 40 T CB 0.855 69.811 68.868 0.147 0.000 0.987 40 T HN 0.502 nan 8.240 nan 0.000 0.546 41 D N 1.175 121.611 120.400 0.059 0.000 2.221 41 D HA -0.097 4.546 4.640 0.005 0.000 0.204 41 D C 1.437 177.759 176.300 0.036 0.000 0.982 41 D CA 1.520 55.545 54.000 0.041 0.000 0.857 41 D CB -0.268 40.553 40.800 0.035 0.000 0.934 41 D HN 0.880 nan 8.370 nan 0.000 0.475 42 D N -1.261 119.166 120.400 0.045 0.000 2.339 42 D HA 0.159 4.802 4.640 0.005 0.000 0.217 42 D C 1.554 177.865 176.300 0.018 0.000 1.050 42 D CA 0.621 54.641 54.000 0.032 0.000 0.856 42 D CB -0.140 40.685 40.800 0.041 0.000 0.922 42 D HN 0.124 nan 8.370 nan 0.000 0.518 43 G N 0.629 109.443 108.800 0.024 0.000 2.168 43 G HA2 -0.438 3.525 3.960 0.005 0.000 0.263 43 G HA3 -0.438 3.525 3.960 0.005 0.000 0.263 43 G C 1.076 175.958 174.900 -0.030 0.000 0.977 43 G CA 0.720 45.823 45.100 0.005 0.000 0.659 43 G HN 0.453 nan 8.290 nan 0.000 0.533 44 K N -0.668 119.704 120.400 -0.047 0.000 2.228 44 K HA 0.113 4.436 4.320 0.005 0.000 0.202 44 K C 0.583 176.910 176.600 -0.455 0.000 1.051 44 K CA 0.894 57.047 56.287 -0.224 0.000 0.960 44 K CB 0.103 32.470 32.500 -0.221 0.000 0.743 44 K HN 0.698 nan 8.250 nan 0.000 0.458 45 H N -1.044 118.038 119.070 0.020 0.000 2.637 45 H HA 0.434 4.993 4.556 0.005 0.000 0.363 45 H C -1.043 174.306 175.328 0.035 0.000 1.131 45 H CA -0.614 55.449 56.048 0.026 0.000 1.183 45 H CB 1.975 31.753 29.762 0.027 0.000 1.637 45 H HN -0.124 nan 8.280 nan 0.000 0.531 46 I N 3.727 124.387 120.570 0.151 0.000 2.465 46 I HA 0.380 4.553 4.170 0.005 0.000 0.291 46 I C -0.799 175.390 176.117 0.121 0.000 1.014 46 I CA -0.560 60.806 61.300 0.110 0.000 1.093 46 I CB 1.674 39.709 38.000 0.059 0.000 1.267 46 I HN 0.405 nan 8.210 nan 0.000 0.431 47 I N 5.648 126.304 120.570 0.143 0.000 2.468 47 I HA 0.291 4.464 4.170 0.005 0.000 0.285 47 I C -0.455 175.776 176.117 0.190 0.000 1.039 47 I CA -0.684 60.703 61.300 0.144 0.000 1.074 47 I CB 1.730 39.808 38.000 0.131 0.000 1.228 47 I HN 0.463 nan 8.210 nan 0.000 0.436 48 Q N 3.753 123.633 119.800 0.133 0.000 2.314 48 Q HA 0.322 4.665 4.340 0.005 0.000 0.258 48 Q C 0.660 176.765 176.000 0.176 0.000 0.954 48 Q CA -0.241 55.639 55.803 0.129 0.000 0.890 48 Q CB 1.870 30.652 28.738 0.073 0.000 1.210 48 Q HN 0.860 nan 8.270 nan 0.000 0.410 49 G N 3.035 111.976 108.800 0.235 0.000 2.486 49 G HA2 0.247 4.210 3.960 0.005 0.000 0.272 49 G HA3 0.247 4.210 3.960 0.005 0.000 0.272 49 G C -1.956 173.007 174.900 0.105 0.000 1.426 49 G CA -0.570 44.672 45.100 0.237 0.000 1.058 49 G HN 0.480 nan 8.290 nan 0.000 0.531 50 P HA 0.310 nan 4.420 nan 0.000 0.279 50 P C -0.768 176.403 177.300 -0.216 0.000 1.276 50 P CA -0.505 62.551 63.100 -0.074 0.000 0.801 50 P CB 1.264 32.804 31.700 -0.267 0.000 1.127 51 M N 1.004 120.398 119.600 -0.343 0.000 2.404 51 M HA 0.397 4.880 4.480 0.005 0.000 0.338 51 M C -1.635 174.401 176.300 -0.440 0.000 1.150 51 M CA -0.698 54.372 55.300 -0.384 0.000 1.016 51 M CB 0.996 33.246 32.600 -0.582 0.000 1.672 51 M HN 0.240 nan 8.290 nan 0.000 0.448 52 Y N 1.516 121.767 120.300 -0.080 0.000 2.409 52 Y HA 0.357 4.911 4.550 0.006 0.000 0.343 52 Y C -0.329 175.545 175.900 -0.043 0.000 0.973 52 Y CA -0.940 57.135 58.100 -0.041 0.000 1.064 52 Y CB 1.218 39.662 38.460 -0.027 0.000 1.207 52 Y HN 0.542 nan 8.280 nan 0.000 0.452 53 D N 2.680 123.148 120.400 0.113 0.000 2.347 53 D HA 0.228 4.870 4.640 0.005 0.000 0.235 53 D C -0.060 176.285 176.300 0.075 0.000 1.149 53 D CA -0.126 53.910 54.000 0.060 0.000 0.850 53 D CB 1.335 42.157 40.800 0.037 0.000 1.061 53 D HN 0.442 nan 8.370 nan 0.000 0.487 54 V N 2.018 121.963 119.914 0.052 0.000 2.940 54 V HA 0.185 4.307 4.120 0.005 0.000 0.366 54 V C 1.265 177.366 176.094 0.013 0.000 1.353 54 V CA 0.239 62.558 62.300 0.032 0.000 1.232 54 V CB -0.419 31.412 31.823 0.014 0.000 1.278 54 V HN 0.451 nan 8.190 nan 0.000 0.546 55 S N -0.139 115.569 115.700 0.013 0.000 2.478 55 S HA 0.318 4.791 4.470 0.005 0.000 0.222 55 S C 1.289 175.890 174.600 0.002 0.000 1.008 55 S CA 0.538 58.741 58.200 0.004 0.000 0.928 55 S CB 0.067 63.269 63.200 0.003 0.000 0.781 55 S HN 0.859 nan 8.310 nan 0.000 0.518 56 G N 1.123 109.926 108.800 0.006 0.000 2.504 56 G HA2 0.374 4.337 3.960 0.005 0.000 0.257 56 G HA3 0.374 4.337 3.960 0.005 0.000 0.257 56 G C 0.726 175.624 174.900 -0.003 0.000 1.451 56 G CA 0.323 45.423 45.100 0.000 0.000 1.059 56 G HN 0.254 nan 8.290 nan 0.000 0.550 57 T N 0.285 114.833 114.554 -0.009 0.000 2.896 57 T HA 0.352 4.705 4.350 0.005 0.000 0.263 57 T C 0.890 175.585 174.700 -0.007 0.000 1.050 57 T CA 1.309 63.401 62.100 -0.012 0.000 1.140 57 T CB -0.062 68.793 68.868 -0.022 0.000 0.877 57 T HN 0.773 nan 8.240 nan 0.000 0.457 58 A N 1.883 124.702 122.820 -0.001 0.000 2.454 58 A HA 0.694 5.017 4.320 0.005 0.000 0.302 58 A C -2.699 174.907 177.584 0.036 0.000 1.079 58 A CA -1.909 50.137 52.037 0.014 0.000 0.731 58 A CB 0.959 19.970 19.000 0.018 0.000 1.299 58 A HN 0.057 nan 8.150 nan 0.000 0.413 59 P HA 0.335 nan 4.420 nan 0.000 0.269 59 P C -0.829 176.560 177.300 0.149 0.000 1.209 59 P CA 0.094 63.247 63.100 0.089 0.000 0.776 59 P CB 0.914 32.635 31.700 0.035 0.000 0.876 60 V N 3.252 123.273 119.914 0.178 0.000 2.531 60 V HA 0.204 4.327 4.120 0.005 0.000 0.301 60 V C 0.488 176.655 176.094 0.122 0.000 1.034 60 V CA -0.753 61.632 62.300 0.142 0.000 0.865 60 V CB 1.468 33.338 31.823 0.079 0.000 0.995 60 V HN 0.575 nan 8.190 nan 0.000 0.424 61 N N 3.624 122.360 118.700 0.060 0.000 2.466 61 N HA 0.028 4.771 4.740 0.005 0.000 0.263 61 N C 1.186 176.624 175.510 -0.119 0.000 1.178 61 N CA 0.103 53.047 53.050 -0.176 0.000 0.983 61 N CB 1.489 39.898 38.487 -0.131 0.000 1.331 61 N HN 0.684 nan 8.380 nan 0.000 0.500 62 V N 1.575 121.417 119.914 -0.120 0.000 2.594 62 V HA -0.155 3.968 4.120 0.005 0.000 0.253 62 V C 1.799 177.888 176.094 -0.009 0.000 1.069 62 V CA 1.666 63.943 62.300 -0.039 0.000 1.082 62 V CB -1.083 30.727 31.823 -0.021 0.000 0.680 62 V HN 0.430 nan 8.190 nan 0.000 0.469 63 T N 1.339 115.873 114.554 -0.033 0.000 2.777 63 T HA -0.113 4.240 4.350 0.005 0.000 0.266 63 T C 1.805 176.496 174.700 -0.015 0.000 1.040 63 T CA 2.051 64.165 62.100 0.023 0.000 1.141 63 T CB -0.506 68.372 68.868 0.016 0.000 0.868 63 T HN 0.536 nan 8.240 nan 0.000 0.444 64 N N 0.765 119.439 118.700 -0.042 0.000 2.331 64 N HA 0.026 4.769 4.740 0.005 0.000 0.180 64 N C 1.692 177.204 175.510 0.003 0.000 1.019 64 N CA 0.688 53.726 53.050 -0.020 0.000 0.881 64 N CB -0.132 38.342 38.487 -0.022 0.000 0.972 64 N HN 0.379 nan 8.380 nan 0.000 0.435 65 K N -0.035 120.367 120.400 0.004 0.000 2.057 65 K HA -0.054 4.269 4.320 0.005 0.000 0.206 65 K C 1.885 178.495 176.600 0.016 0.000 1.050 65 K CA 0.894 57.191 56.287 0.017 0.000 0.935 65 K CB -0.020 32.490 32.500 0.018 0.000 0.715 65 K HN 0.020 nan 8.250 nan 0.000 0.439 66 M N 0.948 120.556 119.600 0.014 0.000 2.099 66 M HA -0.089 4.394 4.480 0.005 0.000 0.262 66 M C 1.585 177.888 176.300 0.005 0.000 1.067 66 M CA 1.540 56.847 55.300 0.011 0.000 1.124 66 M CB -0.152 32.454 32.600 0.010 0.000 1.353 66 M HN 0.130 nan 8.290 nan 0.000 0.410 67 L N -0.404 120.821 121.223 0.003 0.000 2.265 67 L HA -0.200 4.143 4.340 0.005 0.000 0.215 67 L C 2.206 179.088 176.870 0.021 0.000 1.117 67 L CA 0.696 55.540 54.840 0.007 0.000 0.782 67 L CB -0.831 41.231 42.059 0.005 0.000 0.914 67 L HN 0.386 nan 8.230 nan 0.000 0.441 68 L N 0.054 121.290 121.223 0.023 0.000 2.263 68 L HA -0.283 4.060 4.340 0.005 0.000 0.216 68 L C 2.661 179.543 176.870 0.020 0.000 1.111 68 L CA 1.276 56.132 54.840 0.027 0.000 0.773 68 L CB -0.503 41.572 42.059 0.026 0.000 0.906 68 L HN 0.354 nan 8.230 nan 0.000 0.439 69 K N -0.417 119.992 120.400 0.015 0.000 2.057 69 K HA -0.176 4.147 4.320 0.005 0.000 0.206 69 K C 2.158 178.766 176.600 0.014 0.000 1.050 69 K CA 1.005 57.300 56.287 0.012 0.000 0.935 69 K CB 0.141 32.645 32.500 0.008 0.000 0.715 69 K HN 0.272 nan 8.250 nan 0.000 0.439 70 Q N 0.759 120.569 119.800 0.017 0.000 2.119 70 Q HA -0.157 4.186 4.340 0.005 0.000 0.201 70 Q C 2.227 178.242 176.000 0.025 0.000 0.972 70 Q CA 1.018 56.834 55.803 0.022 0.000 0.847 70 Q CB -0.243 28.512 28.738 0.027 0.000 0.903 70 Q HN 0.377 nan 8.270 nan 0.000 0.433 71 L N 1.199 122.440 121.223 0.029 0.000 2.027 71 L HA -0.151 4.192 4.340 0.005 0.000 0.206 71 L C 1.712 178.580 176.870 -0.004 0.000 1.074 71 L CA 1.225 56.077 54.840 0.021 0.000 0.745 71 L CB -0.207 41.877 42.059 0.041 0.000 0.898 71 L HN 0.135 nan 8.230 nan 0.000 0.433 72 N N 0.344 119.047 118.700 0.004 0.000 2.453 72 N HA -0.105 4.638 4.740 0.005 0.000 0.183 72 N C 1.652 177.162 175.510 -0.000 0.000 1.041 72 N CA 1.146 54.196 53.050 -0.001 0.000 0.900 72 N CB -0.200 38.289 38.487 0.004 0.000 0.961 72 N HN 0.499 nan 8.380 nan 0.000 0.443 73 A N 0.234 123.056 122.820 0.004 0.000 2.119 73 A HA 0.059 4.382 4.320 0.005 0.000 0.217 73 A C 1.894 179.483 177.584 0.009 0.000 1.153 73 A CA 0.531 52.574 52.037 0.010 0.000 0.692 73 A CB -0.219 18.790 19.000 0.015 0.000 0.799 73 A HN 0.213 nan 8.150 nan 0.000 0.458 74 L N -1.278 119.939 121.223 -0.009 0.000 2.667 74 L HA 0.125 4.468 4.340 0.005 0.000 0.232 74 L C 1.797 178.653 176.870 -0.023 0.000 1.138 74 L CA 0.094 54.919 54.840 -0.026 0.000 0.921 74 L CB -0.090 41.907 42.059 -0.103 0.000 1.180 74 L HN 0.380 nan 8.230 nan 0.000 0.487 75 E N 0.951 121.143 120.200 -0.014 0.000 2.136 75 E HA -0.261 4.092 4.350 0.005 0.000 0.202 75 E C 1.794 178.397 176.600 0.005 0.000 1.019 75 E CA 1.549 57.941 56.400 -0.012 0.000 0.819 75 E CB 0.277 29.972 29.700 -0.009 0.000 0.739 75 E HN 0.236 nan 8.360 nan 0.000 0.458 76 K N 0.204 120.617 120.400 0.022 0.000 2.217 76 K HA -0.089 4.234 4.320 0.005 0.000 0.202 76 K C 1.334 177.984 176.600 0.082 0.000 1.051 76 K CA 0.924 57.233 56.287 0.037 0.000 0.952 76 K CB -0.012 32.511 32.500 0.038 0.000 0.736 76 K HN 0.289 nan 8.250 nan 0.000 0.453 77 E N 0.293 120.565 120.200 0.120 0.000 2.445 77 E HA 0.123 4.476 4.350 0.005 0.000 0.189 77 E C 0.049 176.871 176.600 0.370 0.000 1.069 77 E CA -0.160 56.399 56.400 0.264 0.000 0.871 77 E CB 0.067 29.932 29.700 0.275 0.000 0.991 77 E HN 0.196 nan 8.360 nan 0.000 0.481 78 M N 0.974 120.683 119.600 0.181 0.000 2.367 78 M HA 0.334 4.817 4.480 0.005 0.000 0.339 78 M C -0.128 176.201 176.300 0.049 0.000 1.177 78 M CA -0.415 54.986 55.300 0.170 0.000 1.068 78 M CB 1.659 34.276 32.600 0.028 0.000 1.602 78 M HN -0.082 nan 8.290 nan 0.000 0.457 79 I N 3.179 123.748 120.570 -0.001 0.000 2.306 79 I HA 0.248 4.421 4.170 0.005 0.000 0.288 79 I C -0.719 175.249 176.117 -0.248 0.000 1.036 79 I CA -0.685 60.468 61.300 -0.244 0.000 1.221 79 I CB 0.622 38.378 38.000 -0.408 0.000 1.385 79 I HN 0.305 nan 8.210 nan 0.000 0.472 80 V N 7.161 126.882 119.914 -0.322 0.000 2.439 80 V HA 0.202 4.325 4.120 0.005 0.000 0.282 80 V C -0.677 175.144 176.094 -0.455 0.000 1.039 80 V CA -0.439 61.692 62.300 -0.282 0.000 0.913 80 V CB 1.048 32.767 31.823 -0.172 0.000 0.983 80 V HN 0.426 nan 8.190 nan 0.000 0.460 81 Y N 3.328 123.519 120.300 -0.182 0.000 2.919 81 Y HA 0.424 4.979 4.550 0.007 0.000 0.341 81 Y C 0.463 176.303 175.900 -0.099 0.000 1.045 81 Y CA -0.939 57.081 58.100 -0.133 0.000 1.218 81 Y CB 1.057 39.416 38.460 -0.168 0.000 1.137 81 Y HN 0.551 nan 8.280 nan 0.000 0.577 82 K N 2.178 122.578 120.400 -0.000 0.000 2.448 82 K HA 0.421 4.744 4.320 0.005 0.000 0.278 82 K C -0.171 176.446 176.600 0.029 0.000 1.009 82 K CA 0.173 56.460 56.287 0.001 0.000 0.995 82 K CB 0.460 32.946 32.500 -0.023 0.000 0.917 82 K HN 0.581 nan 8.250 nan 0.000 0.481 83 A N 6.605 129.443 122.820 0.028 0.000 2.328 83 A HA 0.365 4.688 4.320 0.005 0.000 0.284 83 A C -1.802 175.795 177.584 0.022 0.000 1.160 83 A CA -1.503 50.556 52.037 0.037 0.000 0.818 83 A CB 0.480 19.509 19.000 0.048 0.000 1.087 83 A HN 0.775 nan 8.150 nan 0.000 0.504 84 P HA -0.139 nan 4.420 nan 0.000 0.215 84 P C 0.189 177.494 177.300 0.007 0.000 1.157 84 P CA 1.265 64.372 63.100 0.012 0.000 0.874 84 P CB 0.230 31.938 31.700 0.013 0.000 0.790 85 Q N 0.226 120.032 119.800 0.010 0.000 2.923 85 Q HA 0.116 4.459 4.340 0.005 0.000 0.363 85 Q C -0.281 175.720 176.000 0.001 0.000 1.159 85 Q CA -0.235 55.570 55.803 0.002 0.000 1.073 85 Q CB -0.215 28.525 28.738 0.002 0.000 1.364 85 Q HN 0.421 nan 8.270 nan 0.000 0.466 86 E N 1.761 121.961 120.200 -0.000 0.000 2.729 86 E HA -0.142 4.211 4.350 0.005 0.000 0.246 86 E C -0.025 176.556 176.600 -0.032 0.000 0.984 86 E CA 0.749 57.148 56.400 -0.002 0.000 0.951 86 E CB 0.482 30.180 29.700 -0.004 0.000 0.914 86 E HN 0.223 nan 8.360 nan 0.000 0.509 87 K N 3.309 123.681 120.400 -0.047 0.000 2.464 87 K HA 0.167 4.490 4.320 0.005 0.000 0.206 87 K C -0.262 176.114 176.600 -0.372 0.000 1.186 87 K CA -0.287 55.888 56.287 -0.186 0.000 0.990 87 K CB 0.750 33.141 32.500 -0.182 0.000 1.003 87 K HN 0.484 nan 8.250 nan 0.000 0.562 88 H N -0.411 118.671 119.070 0.020 0.000 3.012 88 H HA 0.379 4.938 4.556 0.004 0.000 0.367 88 H C -1.385 173.950 175.328 0.011 0.000 1.211 88 H CA -0.705 55.356 56.048 0.022 0.000 1.139 88 H CB 2.360 32.143 29.762 0.036 0.000 1.838 88 H HN -0.279 nan 8.280 nan 0.000 0.550 89 V N 4.173 124.176 119.914 0.147 0.000 2.623 89 V HA 0.399 4.522 4.120 0.005 0.000 0.304 89 V C -0.067 176.054 176.094 0.045 0.000 1.054 89 V CA -0.671 61.667 62.300 0.063 0.000 0.882 89 V CB 2.059 33.902 31.823 0.033 0.000 1.002 89 V HN 0.592 nan 8.190 nan 0.000 0.424 90 I N 1.066 121.638 120.570 0.003 0.000 2.730 90 I HA 0.796 4.969 4.170 0.005 0.000 0.298 90 I C -0.475 175.616 176.117 -0.044 0.000 1.089 90 I CA -0.458 60.834 61.300 -0.013 0.000 1.041 90 I CB 2.743 40.727 38.000 -0.026 0.000 1.235 90 I HN 0.433 nan 8.210 nan 0.000 0.423 91 T N 4.338 118.875 114.554 -0.028 0.000 2.794 91 T HA 0.620 4.973 4.350 0.005 0.000 0.280 91 T C -0.341 174.343 174.700 -0.027 0.000 0.987 91 T CA -0.495 61.567 62.100 -0.064 0.000 0.993 91 T CB 1.880 70.696 68.868 -0.085 0.000 0.939 91 T HN 0.434 nan 8.240 nan 0.000 0.449 92 V N 3.714 123.621 119.914 -0.011 0.000 2.531 92 V HA 0.450 4.573 4.120 0.005 0.000 0.301 92 V C -0.842 175.330 176.094 0.130 0.000 1.034 92 V CA -1.007 61.367 62.300 0.124 0.000 0.865 92 V CB 1.256 33.204 31.823 0.207 0.000 0.995 92 V HN 0.796 nan 8.190 nan 0.000 0.424 93 F N 2.797 122.823 119.950 0.127 0.000 2.444 93 F HA 0.537 5.067 4.527 0.006 0.000 0.360 93 F C 0.820 176.732 175.800 0.188 0.000 1.106 93 F CA 0.354 58.443 58.000 0.148 0.000 1.170 93 F CB 1.448 40.438 39.000 -0.015 0.000 1.113 93 F HN 0.484 nan 8.300 nan 0.000 0.521 94 T N 2.197 116.954 114.554 0.339 0.000 2.930 94 T HA 0.370 4.723 4.350 0.005 0.000 0.290 94 T C -1.672 173.212 174.700 0.307 0.000 1.052 94 T CA -0.616 61.639 62.100 0.258 0.000 1.017 94 T CB 1.386 70.256 68.868 0.004 0.000 1.137 94 T HN 0.543 nan 8.240 nan 0.000 0.511 95 D N 2.169 122.715 120.400 0.242 0.000 2.575 95 D HA 0.211 4.854 4.640 0.005 0.000 0.250 95 D C 1.236 177.599 176.300 0.106 0.000 1.279 95 D CA -0.645 53.472 54.000 0.196 0.000 0.925 95 D CB 1.085 42.006 40.800 0.201 0.000 1.261 95 D HN 0.506 nan 8.370 nan 0.000 0.567 96 I N 1.629 122.223 120.570 0.040 0.000 3.010 96 I HA -0.054 4.119 4.170 0.005 0.000 0.271 96 I C 1.509 177.601 176.117 -0.043 0.000 1.293 96 I CA 1.422 62.661 61.300 -0.102 0.000 1.452 96 I CB -0.929 36.941 38.000 -0.216 0.000 1.082 96 I HN 0.331 nan 8.210 nan 0.000 0.484 97 T N -3.316 111.241 114.554 0.006 0.000 3.069 97 T HA 0.217 4.570 4.350 0.005 0.000 0.252 97 T C 0.598 175.314 174.700 0.027 0.000 1.053 97 T CA -0.136 61.966 62.100 0.004 0.000 0.964 97 T CB -1.099 67.771 68.868 0.002 0.000 1.005 97 T HN 0.425 nan 8.240 nan 0.000 0.532 98 C N 2.152 121.489 119.300 0.062 0.000 2.325 98 C HA 0.763 5.226 4.460 0.005 0.000 0.347 98 C C 2.289 177.325 174.990 0.076 0.000 1.263 98 C CA -0.180 58.893 59.018 0.093 0.000 1.806 98 C CB -0.378 27.454 27.740 0.152 0.000 2.405 98 C HN 0.634 nan 8.230 nan 0.000 0.537 99 G N 3.233 112.044 108.800 0.018 0.000 2.446 99 G HA2 -0.224 3.739 3.960 0.005 0.000 0.217 99 G HA3 -0.224 3.739 3.960 0.005 0.000 0.217 99 G C 1.041 175.887 174.900 -0.092 0.000 1.168 99 G CA 1.111 46.160 45.100 -0.086 0.000 0.771 99 G HN 0.870 nan 8.290 nan 0.000 0.551 100 Y N 1.311 121.601 120.300 -0.017 0.000 2.352 100 Y HA -0.005 4.548 4.550 0.005 0.000 0.292 100 Y C 3.223 179.107 175.900 -0.026 0.000 1.136 100 Y CA 1.221 59.265 58.100 -0.093 0.000 1.227 100 Y CB 0.024 38.464 38.460 -0.033 0.000 0.991 100 Y HN 0.168 nan 8.280 nan 0.000 0.545 101 S N -1.662 114.168 115.700 0.217 0.000 2.428 101 S HA -0.191 4.282 4.470 0.005 0.000 0.230 101 S C 1.727 176.449 174.600 0.203 0.000 1.014 101 S CA 1.166 59.494 58.200 0.213 0.000 0.957 101 S CB -0.343 62.968 63.200 0.184 0.000 0.784 101 S HN 0.654 nan 8.310 nan 0.000 0.499 102 H N 1.384 120.493 119.070 0.065 0.000 2.363 102 H HA 0.144 4.704 4.556 0.005 0.000 0.301 102 H C 2.126 177.497 175.328 0.072 0.000 1.074 102 H CA 1.638 57.721 56.048 0.058 0.000 1.354 102 H CB 0.020 29.771 29.762 -0.018 0.000 1.397 102 H HN 0.189 nan 8.280 nan 0.000 0.516 103 K N 0.190 120.675 120.400 0.142 0.000 2.148 103 K HA -0.102 4.221 4.320 0.005 0.000 0.204 103 K C 2.206 178.857 176.600 0.086 0.000 1.050 103 K CA 1.110 57.414 56.287 0.028 0.000 0.942 103 K CB -0.101 32.254 32.500 -0.243 0.000 0.724 103 K HN 0.401 nan 8.250 nan 0.000 0.446 104 L N 0.017 121.340 121.223 0.168 0.000 2.005 104 L HA -0.184 4.159 4.340 0.005 0.000 0.207 104 L C 2.381 179.491 176.870 0.400 0.000 1.072 104 L CA 1.806 56.914 54.840 0.446 0.000 0.744 104 L CB -0.432 41.892 42.059 0.442 0.000 0.895 104 L HN 0.318 nan 8.230 nan 0.000 0.433 105 H N 0.038 119.232 119.070 0.207 0.000 2.387 105 H HA -0.258 4.301 4.556 0.004 0.000 0.299 105 H C 2.127 177.481 175.328 0.043 0.000 1.099 105 H CA 2.109 58.247 56.048 0.151 0.000 1.315 105 H CB 0.040 29.917 29.762 0.191 0.000 1.380 105 H HN 0.492 nan 8.280 nan 0.000 0.513 106 E N -0.074 120.110 120.200 -0.027 0.000 2.267 106 E HA -0.192 4.161 4.350 0.005 0.000 0.197 106 E C 1.082 177.653 176.600 -0.048 0.000 0.998 106 E CA 1.157 57.502 56.400 -0.091 0.000 0.830 106 E CB 0.118 29.790 29.700 -0.046 0.000 0.751 106 E HN 0.699 nan 8.360 nan 0.000 0.491 107 Q N -0.619 119.208 119.800 0.045 0.000 2.198 107 Q HA 0.074 4.417 4.340 0.005 0.000 0.209 107 Q C 1.353 177.394 176.000 0.068 0.000 0.848 107 Q CA -0.365 55.449 55.803 0.019 0.000 0.974 107 Q CB 0.308 29.036 28.738 -0.017 0.000 1.115 107 Q HN 0.211 nan 8.270 nan 0.000 0.494 108 M N 1.737 121.360 119.600 0.039 0.000 2.103 108 M HA -0.265 4.218 4.480 0.005 0.000 0.255 108 M C 1.986 178.314 176.300 0.046 0.000 1.074 108 M CA 2.239 57.550 55.300 0.019 0.000 1.090 108 M CB -0.531 31.828 32.600 -0.400 0.000 1.325 108 M HN 0.320 nan 8.290 nan 0.000 0.403 109 A N -0.565 122.241 122.820 -0.023 0.000 1.940 109 A HA -0.197 4.126 4.320 0.005 0.000 0.219 109 A C 1.939 179.523 177.584 -0.000 0.000 1.176 109 A CA 2.110 54.146 52.037 -0.002 0.000 0.631 109 A CB -1.063 17.927 19.000 -0.016 0.000 0.814 109 A HN 0.609 nan 8.150 nan 0.000 0.446 110 D N -1.133 119.237 120.400 -0.050 0.000 2.097 110 D HA -0.160 4.483 4.640 0.005 0.000 0.195 110 D C 1.749 178.001 176.300 -0.081 0.000 0.989 110 D CA 1.507 55.443 54.000 -0.107 0.000 0.827 110 D CB -0.461 40.209 40.800 -0.216 0.000 0.966 110 D HN 0.580 nan 8.370 nan 0.000 0.456 111 Y N 1.588 121.884 120.300 -0.005 0.000 2.128 111 Y HA -0.157 4.397 4.550 0.006 0.000 0.284 111 Y C 2.203 178.108 175.900 0.007 0.000 1.154 111 Y CA 1.248 59.348 58.100 0.001 0.000 1.149 111 Y CB -0.853 37.600 38.460 -0.012 0.000 0.976 111 Y HN 0.070 nan 8.280 nan 0.000 0.505 112 N N -0.543 118.257 118.700 0.167 0.000 2.289 112 N HA -0.157 4.586 4.740 0.005 0.000 0.184 112 N C 1.859 177.411 175.510 0.069 0.000 1.016 112 N CA 0.619 53.730 53.050 0.100 0.000 0.872 112 N CB -0.235 38.298 38.487 0.077 0.000 0.973 112 N HN 0.352 nan 8.380 nan 0.000 0.433 113 A N 0.841 123.691 122.820 0.050 0.000 2.014 113 A HA 0.035 4.358 4.320 0.005 0.000 0.218 113 A C 1.758 179.364 177.584 0.036 0.000 1.163 113 A CA 0.664 52.719 52.037 0.029 0.000 0.652 113 A CB -0.222 18.783 19.000 0.007 0.000 0.808 113 A HN 0.181 nan 8.150 nan 0.000 0.449 114 L N -0.761 120.494 121.223 0.054 0.000 2.627 114 L HA 0.231 4.574 4.340 0.005 0.000 0.232 114 L C 1.439 178.371 176.870 0.103 0.000 1.150 114 L CA 0.441 55.322 54.840 0.069 0.000 0.917 114 L CB -0.319 41.782 42.059 0.071 0.000 1.104 114 L HN 0.533 nan 8.230 nan 0.000 0.445 115 G N 0.957 109.810 108.800 0.089 0.000 2.137 115 G HA2 -0.269 3.694 3.960 0.005 0.000 0.237 115 G HA3 -0.269 3.694 3.960 0.005 0.000 0.237 115 G C 0.081 175.056 174.900 0.125 0.000 1.002 115 G CA -0.224 44.926 45.100 0.084 0.000 0.702 115 G HN 0.331 nan 8.290 nan 0.000 0.515 116 I N 1.453 122.111 120.570 0.147 0.000 2.336 116 I HA 0.345 4.518 4.170 0.005 0.000 0.292 116 I C 0.318 176.484 176.117 0.082 0.000 0.991 116 I CA -0.559 60.831 61.300 0.149 0.000 1.227 116 I CB 1.731 39.830 38.000 0.166 0.000 1.366 116 I HN -0.013 nan 8.210 nan 0.000 0.466 117 T N 5.973 120.559 114.554 0.053 0.000 2.767 117 T HA 0.377 4.730 4.350 0.005 0.000 0.288 117 T C -0.067 174.607 174.700 -0.043 0.000 0.963 117 T CA -0.369 61.737 62.100 0.010 0.000 1.019 117 T CB 1.361 70.232 68.868 0.004 0.000 0.923 117 T HN 0.187 nan 8.240 nan 0.000 0.468 118 V N 5.492 125.350 119.914 -0.093 0.000 2.398 118 V HA 0.470 4.593 4.120 0.005 0.000 0.286 118 V C 0.176 176.129 176.094 -0.235 0.000 1.026 118 V CA -0.847 61.322 62.300 -0.218 0.000 0.868 118 V CB 1.349 32.932 31.823 -0.401 0.000 0.982 118 V HN 0.733 nan 8.190 nan 0.000 0.443 119 R N 4.075 124.450 120.500 -0.210 0.000 2.360 119 R HA 0.516 4.859 4.340 0.005 0.000 0.318 119 R C -1.584 174.658 176.300 -0.096 0.000 0.950 119 R CA -0.678 55.333 56.100 -0.149 0.000 0.837 119 R CB 1.560 31.805 30.300 -0.091 0.000 1.165 119 R HN 0.546 nan 8.270 nan 0.000 0.458 120 Y N 2.556 122.841 120.300 -0.024 0.000 2.310 120 Y HA 0.426 4.979 4.550 0.004 0.000 0.326 120 Y C 0.416 176.411 175.900 0.158 0.000 1.151 120 Y CA -0.645 57.469 58.100 0.024 0.000 1.195 120 Y CB 1.066 39.504 38.460 -0.036 0.000 1.210 120 Y HN 0.318 nan 8.280 nan 0.000 0.483 121 L N 1.942 123.278 121.223 0.188 0.000 2.371 121 L HA 0.764 5.107 4.340 0.005 0.000 0.262 121 L C -0.440 176.452 176.870 0.038 0.000 1.006 121 L CA -1.428 53.366 54.840 -0.078 0.000 0.818 121 L CB 2.039 43.679 42.059 -0.699 0.000 1.354 121 L HN 0.691 nan 8.230 nan 0.000 0.415 122 A N 1.910 124.641 122.820 -0.149 0.000 2.366 122 A HA 0.531 4.854 4.320 0.005 0.000 0.272 122 A C -1.130 176.620 177.584 0.276 0.000 1.135 122 A CA 0.072 52.000 52.037 -0.181 0.000 0.804 122 A CB 0.127 18.648 19.000 -0.798 0.000 1.064 122 A HN 0.497 nan 8.150 nan 0.000 0.499 123 F N 5.299 125.366 119.950 0.195 0.000 2.810 123 F HA 0.414 4.943 4.527 0.003 0.000 0.373 123 F C -2.466 173.458 175.800 0.207 0.000 1.174 123 F CA -2.214 55.965 58.000 0.299 0.000 1.141 123 F CB 2.463 41.684 39.000 0.369 0.000 1.420 123 F HN 0.375 nan 8.300 nan 0.000 0.518 124 P HA 0.198 nan 4.420 nan 0.000 0.280 124 P C 0.171 177.293 177.300 -0.297 0.000 1.386 124 P CA -0.122 62.850 63.100 -0.213 0.000 0.899 124 P CB 0.907 32.432 31.700 -0.291 0.000 1.098 125 R N 2.145 122.620 120.500 -0.042 0.000 2.133 125 R HA -0.170 4.173 4.340 0.005 0.000 0.247 125 R C 1.812 178.100 176.300 -0.020 0.000 1.151 125 R CA 1.423 57.565 56.100 0.071 0.000 0.971 125 R CB -0.310 30.094 30.300 0.173 0.000 0.866 125 R HN 0.527 nan 8.270 nan 0.000 0.447 126 Q N 0.089 119.839 119.800 -0.082 0.000 2.482 126 Q HA 0.123 4.466 4.340 0.005 0.000 0.209 126 Q C 0.716 176.606 176.000 -0.184 0.000 0.961 126 Q CA 0.792 56.538 55.803 -0.095 0.000 0.945 126 Q CB 0.871 29.564 28.738 -0.074 0.000 1.012 126 Q HN 0.484 nan 8.270 nan 0.000 0.515 127 G N -0.154 108.428 108.800 -0.363 0.000 2.566 127 G HA2 -0.233 3.730 3.960 0.005 0.000 0.599 127 G HA3 -0.233 3.730 3.960 0.005 0.000 0.599 127 G C 0.214 174.791 174.900 -0.539 0.000 1.292 127 G CA -0.401 44.386 45.100 -0.523 0.000 0.922 127 G HN 0.191 nan 8.290 nan 0.000 0.514 128 L N -0.330 120.614 121.223 -0.466 0.000 2.240 128 L HA 0.180 4.523 4.340 0.005 0.000 0.211 128 L C 0.759 177.504 176.870 -0.209 0.000 1.106 128 L CA 0.778 55.416 54.840 -0.338 0.000 0.793 128 L CB -0.081 41.822 42.059 -0.260 0.000 0.927 128 L HN 0.377 nan 8.230 nan 0.000 0.446 129 D N 1.079 121.378 120.400 -0.168 0.000 2.505 129 D HA 0.274 4.917 4.640 0.005 0.000 0.242 129 D C -0.326 175.907 176.300 -0.111 0.000 1.136 129 D CA 0.256 54.186 54.000 -0.116 0.000 0.954 129 D CB 0.947 41.695 40.800 -0.086 0.000 1.002 129 D HN 0.148 nan 8.370 nan 0.000 0.512 130 S N 0.292 115.923 115.700 -0.115 0.000 2.625 130 S HA 0.298 4.771 4.470 0.005 0.000 0.271 130 S C 0.466 175.019 174.600 -0.078 0.000 1.161 130 S CA -0.787 57.355 58.200 -0.097 0.000 0.820 130 S CB 2.112 65.240 63.200 -0.121 0.000 1.137 130 S HN -0.078 nan 8.310 nan 0.000 0.470 131 D N 1.157 121.521 120.400 -0.060 0.000 2.117 131 D HA 0.041 4.684 4.640 0.005 0.000 0.198 131 D C 2.206 178.479 176.300 -0.044 0.000 0.982 131 D CA 1.703 55.676 54.000 -0.045 0.000 0.828 131 D CB -0.804 39.974 40.800 -0.036 0.000 0.967 131 D HN 0.677 nan 8.370 nan 0.000 0.464 132 A N 1.334 124.124 122.820 -0.051 0.000 1.908 132 A HA -0.227 4.095 4.320 0.005 0.000 0.218 132 A C 2.138 179.691 177.584 -0.052 0.000 1.181 132 A CA 1.649 53.662 52.037 -0.040 0.000 0.627 132 A CB -0.445 18.530 19.000 -0.043 0.000 0.818 132 A HN 0.108 nan 8.150 nan 0.000 0.445 133 E N 0.284 120.425 120.200 -0.099 0.000 2.072 133 E HA -0.157 4.196 4.350 0.005 0.000 0.190 133 E C 1.915 178.469 176.600 -0.076 0.000 0.982 133 E CA 1.306 57.631 56.400 -0.125 0.000 0.803 133 E CB -0.183 29.407 29.700 -0.184 0.000 0.755 133 E HN 0.667 nan 8.360 nan 0.000 0.453 134 K N 0.266 120.631 120.400 -0.058 0.000 2.057 134 K HA -0.102 4.221 4.320 0.005 0.000 0.206 134 K C 2.100 178.699 176.600 -0.002 0.000 1.050 134 K CA 1.008 57.276 56.287 -0.033 0.000 0.935 134 K CB 0.013 32.493 32.500 -0.034 0.000 0.715 134 K HN 0.052 nan 8.250 nan 0.000 0.439 135 E N 0.735 120.936 120.200 0.002 0.000 2.072 135 E HA -0.102 4.251 4.350 0.005 0.000 0.191 135 E C 1.980 178.631 176.600 0.085 0.000 0.985 135 E CA 1.147 57.561 56.400 0.023 0.000 0.801 135 E CB -0.064 29.636 29.700 -0.000 0.000 0.750 135 E HN 0.361 nan 8.360 nan 0.000 0.452 136 M N 0.419 120.092 119.600 0.122 0.000 2.394 136 M HA -0.109 4.374 4.480 0.005 0.000 0.264 136 M C 2.191 178.696 176.300 0.341 0.000 1.073 136 M CA 0.945 56.434 55.300 0.316 0.000 1.111 136 M CB -0.138 32.620 32.600 0.264 0.000 1.401 136 M HN -0.114 nan 8.290 nan 0.000 0.448 137 K N 1.242 121.720 120.400 0.131 0.000 2.057 137 K HA -0.040 4.283 4.320 0.005 0.000 0.206 137 K C 1.835 178.525 176.600 0.151 0.000 1.050 137 K CA 1.654 57.999 56.287 0.097 0.000 0.935 137 K CB -0.238 32.268 32.500 0.011 0.000 0.715 137 K HN 0.212 nan 8.250 nan 0.000 0.439 138 A N 0.710 123.601 122.820 0.118 0.000 1.898 138 A HA -0.054 4.269 4.320 0.005 0.000 0.216 138 A C 2.209 179.865 177.584 0.120 0.000 1.181 138 A CA 1.534 53.627 52.037 0.094 0.000 0.620 138 A CB -0.630 18.402 19.000 0.054 0.000 0.819 138 A HN 0.335 nan 8.150 nan 0.000 0.442 139 I N -1.869 118.797 120.570 0.159 0.000 2.163 139 I HA -0.289 3.884 4.170 0.005 0.000 0.243 139 I C 2.411 178.590 176.117 0.103 0.000 1.085 139 I CA 1.185 62.556 61.300 0.119 0.000 1.347 139 I CB -0.329 37.755 38.000 0.140 0.000 1.044 139 I HN 0.532 nan 8.210 nan 0.000 0.408 140 W N -0.062 121.293 121.300 0.091 0.000 2.611 140 W HA -0.112 4.548 4.660 -0.000 0.000 0.251 140 W C 1.963 178.518 176.519 0.060 0.000 1.265 140 W CA 0.586 57.986 57.345 0.091 0.000 1.295 140 W CB -0.087 29.430 29.460 0.095 0.000 1.129 140 W HN 0.277 nan 8.180 nan 0.000 0.630 141 c N -0.814 117.908 118.600 0.203 0.000 2.926 141 c HA 0.422 4.995 4.570 0.005 0.000 0.272 141 c C 1.569 175.701 174.090 0.070 0.000 1.249 141 c CA -0.327 56.077 56.329 0.124 0.000 1.691 141 c CB -1.428 41.142 42.510 0.101 0.000 1.983 141 c HN 0.074 nan 8.230 nan 0.000 0.615 142 A N 1.086 123.937 122.820 0.052 0.000 2.475 142 A HA 0.182 4.505 4.320 0.005 0.000 0.239 142 A C 1.483 179.075 177.584 0.012 0.000 1.087 142 A CA 0.375 52.427 52.037 0.024 0.000 0.779 142 A CB 0.301 19.308 19.000 0.011 0.000 1.036 142 A HN 0.390 nan 8.150 nan 0.000 0.506 143 K N 0.129 120.534 120.400 0.008 0.000 2.002 143 K HA -0.116 4.207 4.320 0.005 0.000 0.209 143 K C 0.241 176.835 176.600 -0.010 0.000 1.048 143 K CA 2.030 58.319 56.287 0.003 0.000 0.930 143 K CB 0.065 32.568 32.500 0.004 0.000 0.714 143 K HN 0.729 nan 8.250 nan 0.000 0.438 144 D N 0.109 120.501 120.400 -0.013 0.000 2.473 144 D HA 0.114 4.757 4.640 0.005 0.000 0.226 144 D C 0.036 176.311 176.300 -0.041 0.000 1.089 144 D CA -0.061 53.922 54.000 -0.028 0.000 0.883 144 D CB 0.843 41.635 40.800 -0.013 0.000 1.029 144 D HN 0.082 nan 8.370 nan 0.000 0.517 145 K N 2.302 122.650 120.400 -0.086 0.000 2.009 145 K HA -0.178 4.145 4.320 0.005 0.000 0.210 145 K C 1.402 177.938 176.600 -0.107 0.000 1.049 145 K CA 1.415 57.615 56.287 -0.146 0.000 0.929 145 K CB 0.097 32.440 32.500 -0.261 0.000 0.714 145 K HN 0.313 nan 8.250 nan 0.000 0.440 146 N N 0.989 119.603 118.700 -0.144 0.000 2.094 146 N HA -0.199 4.544 4.740 0.005 0.000 0.191 146 N C 1.598 177.200 175.510 0.153 0.000 1.023 146 N CA 1.155 54.159 53.050 -0.076 0.000 0.857 146 N CB -0.076 38.238 38.487 -0.287 0.000 1.013 146 N HN 0.061 nan 8.380 nan 0.000 0.426 147 K N 1.026 121.471 120.400 0.076 0.000 2.057 147 K HA 0.044 4.367 4.320 0.005 0.000 0.206 147 K C 1.844 178.504 176.600 0.100 0.000 1.050 147 K CA 1.211 57.556 56.287 0.098 0.000 0.935 147 K CB -0.367 32.162 32.500 0.048 0.000 0.715 147 K HN 0.178 nan 8.250 nan 0.000 0.439 148 A N 0.767 123.625 122.820 0.063 0.000 1.865 148 A HA -0.184 4.139 4.320 0.005 0.000 0.217 148 A C 2.178 179.795 177.584 0.056 0.000 1.191 148 A CA 1.537 53.599 52.037 0.043 0.000 0.623 148 A CB -0.978 18.031 19.000 0.015 0.000 0.826 148 A HN 0.422 nan 8.150 nan 0.000 0.444 149 F N 1.267 121.172 119.950 -0.076 0.000 2.126 149 F HA -0.231 4.300 4.527 0.007 0.000 0.299 149 F C 1.820 177.574 175.800 -0.076 0.000 1.096 149 F CA 2.251 60.178 58.000 -0.120 0.000 1.255 149 F CB -0.223 38.679 39.000 -0.163 0.000 0.997 149 F HN 0.265 nan 8.300 nan 0.000 0.479 150 D N 0.313 120.894 120.400 0.301 0.000 2.104 150 D HA -0.183 4.460 4.640 0.005 0.000 0.194 150 D C 1.911 178.266 176.300 0.092 0.000 0.994 150 D CA 1.659 55.836 54.000 0.295 0.000 0.830 150 D CB -0.630 40.376 40.800 0.343 0.000 0.959 150 D HN 0.306 nan 8.370 nan 0.000 0.452 151 D N -0.045 120.390 120.400 0.058 0.000 2.097 151 D HA -0.103 4.540 4.640 0.005 0.000 0.195 151 D C 2.310 178.592 176.300 -0.030 0.000 0.989 151 D CA 0.525 54.537 54.000 0.020 0.000 0.827 151 D CB -0.427 40.384 40.800 0.019 0.000 0.966 151 D HN 0.056 nan 8.370 nan 0.000 0.456 152 V N 1.057 120.914 119.914 -0.094 0.000 2.343 152 V HA -0.241 3.882 4.120 0.005 0.000 0.247 152 V C 2.456 178.455 176.094 -0.159 0.000 1.051 152 V CA 1.199 63.415 62.300 -0.141 0.000 1.036 152 V CB -0.354 31.344 31.823 -0.209 0.000 0.654 152 V HN 0.229 nan 8.190 nan 0.000 0.451 153 M N -0.194 119.251 119.600 -0.258 0.000 2.267 153 M HA -0.095 4.388 4.480 0.005 0.000 0.263 153 M C 1.912 178.254 176.300 0.071 0.000 1.063 153 M CA 1.915 57.117 55.300 -0.163 0.000 1.090 153 M CB -1.158 31.273 32.600 -0.281 0.000 1.392 153 M HN 0.417 nan 8.290 nan 0.000 0.422 154 A N -1.023 121.824 122.820 0.046 0.000 2.415 154 A HA 0.466 4.789 4.320 0.005 0.000 0.248 154 A C 1.425 179.040 177.584 0.052 0.000 1.299 154 A CA 0.554 52.651 52.037 0.100 0.000 0.899 154 A CB -0.833 18.212 19.000 0.074 0.000 0.997 154 A HN 0.617 nan 8.150 nan 0.000 0.506 155 G N 0.102 108.914 108.800 0.020 0.000 2.225 155 G HA2 -0.281 3.682 3.960 0.005 0.000 0.267 155 G HA3 -0.281 3.682 3.960 0.005 0.000 0.267 155 G C 0.270 175.168 174.900 -0.004 0.000 1.024 155 G CA 0.898 45.996 45.100 -0.003 0.000 0.784 155 G HN 0.613 nan 8.290 nan 0.000 0.507 156 K N -0.136 120.261 120.400 -0.004 0.000 2.362 156 K HA 0.500 4.823 4.320 0.005 0.000 0.245 156 K C 0.862 177.458 176.600 -0.006 0.000 1.040 156 K CA -0.322 55.965 56.287 -0.000 0.000 0.961 156 K CB 0.440 32.944 32.500 0.008 0.000 1.252 156 K HN 0.109 nan 8.250 nan 0.000 0.503 157 S N 1.548 117.247 115.700 -0.002 0.000 2.643 157 S HA -0.043 4.430 4.470 0.005 0.000 0.329 157 S C 0.103 174.701 174.600 -0.003 0.000 1.193 157 S CA -0.297 57.902 58.200 -0.002 0.000 1.293 157 S CB -0.244 62.957 63.200 0.002 0.000 1.205 157 S HN 0.399 nan 8.310 nan 0.000 0.550 158 V N 5.391 125.300 119.914 -0.008 0.000 2.324 158 V HA 0.361 4.484 4.120 0.005 0.000 0.244 158 V C 0.814 176.909 176.094 0.001 0.000 1.144 158 V CA -0.633 61.663 62.300 -0.007 0.000 1.158 158 V CB -1.242 30.573 31.823 -0.012 0.000 1.254 158 V HN 0.890 nan 8.190 nan 0.000 0.492 159 A N 8.472 131.295 122.820 0.005 0.000 2.587 159 A HA 0.381 4.704 4.320 0.005 0.000 0.235 159 A C -1.969 175.623 177.584 0.012 0.000 1.044 159 A CA -0.523 51.520 52.037 0.009 0.000 0.754 159 A CB -0.438 18.569 19.000 0.011 0.000 0.968 159 A HN 0.817 nan 8.150 nan 0.000 0.509 160 P HA 0.495 nan 4.420 nan 0.000 0.276 160 P C -0.548 176.762 177.300 0.017 0.000 1.230 160 P CA 0.417 63.524 63.100 0.012 0.000 0.776 160 P CB 1.188 32.893 31.700 0.008 0.000 0.888 161 A N 1.451 124.285 122.820 0.023 0.000 2.565 161 A HA 0.592 4.915 4.320 0.005 0.000 0.298 161 A C -0.897 176.707 177.584 0.034 0.000 1.062 161 A CA -0.431 51.623 52.037 0.028 0.000 0.723 161 A CB 1.118 20.138 19.000 0.034 0.000 1.282 161 A HN 0.398 nan 8.150 nan 0.000 0.400 162 S N -0.226 115.492 115.700 0.031 0.000 2.634 162 S HA 0.926 5.399 4.470 0.005 0.000 0.296 162 S C -0.220 174.402 174.600 0.037 0.000 1.104 162 S CA 0.148 58.366 58.200 0.031 0.000 0.920 162 S CB 1.320 64.532 63.200 0.019 0.000 1.111 162 S HN 2.524 nan 8.310 nan 0.000 0.493 163 c N 0.852 119.475 118.600 0.038 0.000 3.209 163 c HA 0.559 5.132 4.570 0.005 0.000 0.353 163 c C -0.444 173.668 174.090 0.037 0.000 1.436 163 c CA -0.612 55.742 56.329 0.042 0.000 1.186 163 c CB -0.115 42.431 42.510 0.060 0.000 1.550 163 c HN 0.703 nan 8.230 nan 0.000 0.435 164 D N 0.657 121.081 120.400 0.039 0.000 2.325 164 D HA 0.259 4.902 4.640 0.005 0.000 0.234 164 D C 0.520 176.841 176.300 0.035 0.000 1.122 164 D CA 0.311 54.330 54.000 0.031 0.000 0.850 164 D CB 0.220 41.038 40.800 0.030 0.000 0.921 164 D HN 0.523 nan 8.370 nan 0.000 0.513 165 V N 1.333 121.275 119.914 0.047 0.000 2.508 165 V HA 0.029 4.152 4.120 0.005 0.000 0.281 165 V C 0.346 176.412 176.094 -0.047 0.000 1.041 165 V CA -0.112 62.211 62.300 0.039 0.000 1.016 165 V CB 1.227 33.111 31.823 0.101 0.000 0.984 165 V HN 0.051 nan 8.190 nan 0.000 0.478 166 D N 4.862 125.215 120.400 -0.078 0.000 2.427 166 D HA 0.262 4.905 4.640 0.005 0.000 0.226 166 D C 0.971 177.106 176.300 -0.275 0.000 1.076 166 D CA -0.496 53.433 54.000 -0.118 0.000 0.849 166 D CB 1.238 42.012 40.800 -0.044 0.000 1.052 166 D HN 0.259 nan 8.370 nan 0.000 0.515 167 I N 2.781 123.140 120.570 -0.352 0.000 2.423 167 I HA -0.239 3.934 4.170 0.005 0.000 0.254 167 I C 2.251 178.224 176.117 -0.240 0.000 1.151 167 I CA 0.741 61.744 61.300 -0.495 0.000 1.421 167 I CB -1.172 36.615 38.000 -0.355 0.000 1.079 167 I HN 0.404 nan 8.210 nan 0.000 0.431 168 A N 0.520 123.268 122.820 -0.120 0.000 1.978 168 A HA -0.220 4.103 4.320 0.005 0.000 0.220 168 A C 1.979 179.623 177.584 0.100 0.000 1.170 168 A CA 1.835 53.880 52.037 0.012 0.000 0.636 168 A CB -0.483 18.515 19.000 -0.004 0.000 0.810 168 A HN 0.352 nan 8.150 nan 0.000 0.448 169 D N -0.764 119.677 120.400 0.068 0.000 2.097 169 D HA -0.120 4.523 4.640 0.005 0.000 0.197 169 D C 1.717 178.188 176.300 0.285 0.000 0.984 169 D CA 1.506 55.602 54.000 0.160 0.000 0.826 169 D CB -0.586 40.318 40.800 0.173 0.000 0.973 169 D HN 0.756 nan 8.370 nan 0.000 0.460 170 H N -1.174 117.944 119.070 0.081 0.000 2.321 170 H HA -0.147 4.412 4.556 0.004 0.000 0.300 170 H C 2.014 177.553 175.328 0.351 0.000 1.087 170 H CA 0.887 57.044 56.048 0.181 0.000 1.319 170 H CB -0.100 29.675 29.762 0.022 0.000 1.379 170 H HN 0.143 nan 8.280 nan 0.000 0.501 171 Y N 1.788 122.231 120.300 0.238 0.000 2.165 171 Y HA -0.249 4.303 4.550 0.004 0.000 0.286 171 Y C 2.609 178.607 175.900 0.163 0.000 1.155 171 Y CA 1.082 59.254 58.100 0.119 0.000 1.164 171 Y CB -0.454 37.918 38.460 -0.147 0.000 0.978 171 Y HN 0.163 nan 8.280 nan 0.000 0.513 172 A N -0.184 122.690 122.820 0.089 0.000 1.873 172 A HA -0.149 4.173 4.320 0.005 0.000 0.215 172 A C 2.165 179.744 177.584 -0.009 0.000 1.186 172 A CA 1.593 53.628 52.037 -0.004 0.000 0.616 172 A CB -1.209 17.828 19.000 0.062 0.000 0.823 172 A HN 0.527 nan 8.150 nan 0.000 0.442 173 L N 0.231 121.505 121.223 0.086 0.000 2.083 173 L HA -0.006 4.337 4.340 0.005 0.000 0.209 173 L C 2.289 179.132 176.870 -0.044 0.000 1.083 173 L CA 2.366 57.254 54.840 0.080 0.000 0.752 173 L CB -1.018 41.156 42.059 0.191 0.000 0.899 173 L HN 0.274 nan 8.230 nan 0.000 0.433 174 G N -1.133 107.583 108.800 -0.139 0.000 2.402 174 G HA2 -0.162 3.801 3.960 0.005 0.000 0.216 174 G HA3 -0.162 3.801 3.960 0.005 0.000 0.216 174 G C 1.501 176.106 174.900 -0.493 0.000 1.162 174 G CA 0.937 45.566 45.100 -0.786 0.000 0.777 174 G HN 0.326 nan 8.290 nan 0.000 0.539 175 V N 0.474 120.239 119.914 -0.249 0.000 2.358 175 V HA -0.224 3.899 4.120 0.005 0.000 0.246 175 V C 2.866 178.857 176.094 -0.171 0.000 1.047 175 V CA 2.156 64.328 62.300 -0.214 0.000 1.035 175 V CB -0.532 31.136 31.823 -0.258 0.000 0.658 175 V HN 0.410 nan 8.190 nan 0.000 0.452 176 Q N -0.527 119.188 119.800 -0.141 0.000 2.167 176 Q HA -0.061 4.282 4.340 0.005 0.000 0.202 176 Q C 2.130 178.067 176.000 -0.105 0.000 0.970 176 Q CA 1.210 56.956 55.803 -0.096 0.000 0.855 176 Q CB -0.137 28.563 28.738 -0.063 0.000 0.911 176 Q HN 0.544 nan 8.270 nan 0.000 0.438 177 L N -1.141 119.990 121.223 -0.153 0.000 2.478 177 L HA 0.057 4.400 4.340 0.005 0.000 0.223 177 L C 1.148 177.923 176.870 -0.158 0.000 1.140 177 L CA 0.650 55.404 54.840 -0.144 0.000 0.842 177 L CB -0.004 41.955 42.059 -0.166 0.000 0.953 177 L HN 0.483 nan 8.230 nan 0.000 0.452 178 G N -0.527 108.160 108.800 -0.188 0.000 2.168 178 G HA2 -0.218 3.745 3.960 0.005 0.000 0.197 178 G HA3 -0.218 3.745 3.960 0.005 0.000 0.197 178 G C 0.202 174.963 174.900 -0.231 0.000 0.997 178 G CA -0.171 44.835 45.100 -0.156 0.000 0.658 178 G HN 0.034 nan 8.290 nan 0.000 0.513 179 V N 1.830 121.499 119.914 -0.409 0.000 2.673 179 V HA 0.430 4.553 4.120 0.005 0.000 0.303 179 V C 1.461 177.294 176.094 -0.435 0.000 1.046 179 V CA 1.362 63.307 62.300 -0.592 0.000 1.126 179 V CB 1.291 32.390 31.823 -1.207 0.000 0.934 179 V HN 0.823 nan 8.190 nan 0.000 0.487 180 S N 3.111 118.631 115.700 -0.300 0.000 3.334 180 S HA 0.398 4.871 4.470 0.005 0.000 0.224 180 S C 0.744 175.356 174.600 0.020 0.000 0.959 180 S CA 0.307 58.462 58.200 -0.074 0.000 0.815 180 S CB 0.243 63.420 63.200 -0.037 0.000 0.861 180 S HN 0.929 nan 8.310 nan 0.000 0.596 181 G N 1.841 110.624 108.800 -0.027 0.000 2.489 181 G HA2 0.579 4.542 3.960 0.005 0.000 0.327 181 G HA3 0.579 4.542 3.960 0.005 0.000 0.327 181 G C -0.667 174.243 174.900 0.017 0.000 1.189 181 G CA -0.283 44.850 45.100 0.055 0.000 0.962 181 G HN 0.596 nan 8.290 nan 0.000 0.486 182 T N -0.692 113.933 114.554 0.117 0.000 2.918 182 T HA 0.757 5.110 4.350 0.005 0.000 0.286 182 T C -2.678 172.108 174.700 0.143 0.000 1.026 182 T CA -1.739 60.442 62.100 0.136 0.000 1.031 182 T CB 2.429 71.442 68.868 0.242 0.000 1.046 182 T HN 0.421 nan 8.240 nan 0.000 0.479 183 P HA 0.515 nan 4.420 nan 0.000 0.278 183 P C -1.340 176.011 177.300 0.084 0.000 1.238 183 P CA -0.564 62.633 63.100 0.162 0.000 0.794 183 P CB 0.977 32.807 31.700 0.215 0.000 0.955 184 A N 2.807 125.682 122.820 0.092 0.000 2.335 184 A HA 0.520 4.843 4.320 0.005 0.000 0.304 184 A C -0.548 177.101 177.584 0.107 0.000 1.118 184 A CA -0.684 51.370 52.037 0.028 0.000 0.757 184 A CB 1.054 19.994 19.000 -0.099 0.000 1.188 184 A HN 0.309 nan 8.150 nan 0.000 0.460 185 V N 2.745 122.683 119.914 0.040 0.000 2.509 185 V HA 0.419 4.542 4.120 0.005 0.000 0.284 185 V C -0.054 176.077 176.094 0.061 0.000 1.047 185 V CA -0.370 61.959 62.300 0.048 0.000 0.952 185 V CB 1.471 33.287 31.823 -0.012 0.000 0.988 185 V HN 0.616 nan 8.190 nan 0.000 0.469 186 V N 6.250 126.219 119.914 0.092 0.000 2.448 186 V HA 0.450 4.573 4.120 0.005 0.000 0.295 186 V C 0.019 176.141 176.094 0.047 0.000 1.025 186 V CA -0.495 61.858 62.300 0.089 0.000 0.859 186 V CB 1.609 33.535 31.823 0.172 0.000 0.988 186 V HN 0.629 nan 8.190 nan 0.000 0.431 187 L N 3.258 124.496 121.223 0.023 0.000 2.439 187 L HA 0.331 4.674 4.340 0.005 0.000 0.259 187 L C 1.730 178.626 176.870 0.044 0.000 1.129 187 L CA -0.252 54.593 54.840 0.008 0.000 0.803 187 L CB 1.319 43.331 42.059 -0.078 0.000 1.161 187 L HN 0.812 nan 8.230 nan 0.000 0.462 188 S N -0.367 115.369 115.700 0.061 0.000 2.537 188 S HA -0.142 4.331 4.470 0.005 0.000 0.240 188 S C 1.050 175.691 174.600 0.067 0.000 0.981 188 S CA 0.990 59.227 58.200 0.062 0.000 0.948 188 S CB -0.550 62.690 63.200 0.067 0.000 0.759 188 S HN 0.865 nan 8.310 nan 0.000 0.531 189 N N 0.562 119.314 118.700 0.087 0.000 2.203 189 N HA 0.206 4.949 4.740 0.005 0.000 0.207 189 N C 1.161 176.713 175.510 0.069 0.000 1.130 189 N CA 0.625 53.726 53.050 0.086 0.000 0.861 189 N CB -0.008 38.555 38.487 0.128 0.000 1.005 189 N HN 0.552 nan 8.380 nan 0.000 0.507 190 G N -0.237 108.598 108.800 0.058 0.000 2.175 190 G HA2 -0.258 3.705 3.960 0.005 0.000 0.244 190 G HA3 -0.258 3.705 3.960 0.005 0.000 0.244 190 G C -0.012 174.915 174.900 0.045 0.000 0.982 190 G CA 0.394 45.522 45.100 0.046 0.000 0.641 190 G HN 0.431 nan 8.290 nan 0.000 0.527 191 T N 1.521 116.109 114.554 0.056 0.000 2.853 191 T HA 0.428 4.781 4.350 0.005 0.000 0.298 191 T C 0.187 174.905 174.700 0.029 0.000 0.978 191 T CA 0.216 62.348 62.100 0.055 0.000 1.152 191 T CB 1.606 70.514 68.868 0.066 0.000 0.914 191 T HN 0.551 nan 8.240 nan 0.000 0.539 192 L N 5.814 127.052 121.223 0.025 0.000 2.276 192 L HA 0.531 4.874 4.340 0.005 0.000 0.286 192 L C -0.718 176.146 176.870 -0.011 0.000 1.061 192 L CA -0.165 54.673 54.840 -0.003 0.000 0.807 192 L CB 1.086 43.122 42.059 -0.039 0.000 1.177 192 L HN 0.431 nan 8.230 nan 0.000 0.429 193 V N 6.836 126.728 119.914 -0.035 0.000 2.380 193 V HA 0.370 4.493 4.120 0.005 0.000 0.268 193 V C -2.211 173.811 176.094 -0.121 0.000 1.008 193 V CA -1.321 60.924 62.300 -0.091 0.000 0.823 193 V CB 0.936 32.673 31.823 -0.143 0.000 1.053 193 V HN 0.713 nan 8.190 nan 0.000 0.446 194 P HA 0.483 nan 4.420 nan 0.000 0.269 194 P C 0.493 177.718 177.300 -0.124 0.000 1.209 194 P CA 0.976 64.013 63.100 -0.105 0.000 0.776 194 P CB 0.800 32.442 31.700 -0.097 0.000 0.876 195 G N 0.752 109.493 108.800 -0.098 0.000 2.570 195 G HA2 -0.020 3.943 3.960 0.005 0.000 0.686 195 G HA3 -0.020 3.943 3.960 0.005 0.000 0.686 195 G C -1.880 172.986 174.900 -0.055 0.000 1.257 195 G CA -0.927 44.103 45.100 -0.116 0.000 0.846 195 G HN 0.510 nan 8.290 nan 0.000 0.627 196 Y N 0.898 121.077 120.300 -0.201 0.000 2.352 196 Y HA 0.757 5.310 4.550 0.004 0.000 0.326 196 Y C 0.205 176.078 175.900 -0.045 0.000 1.166 196 Y CA -0.442 57.614 58.100 -0.073 0.000 1.182 196 Y CB 1.494 39.947 38.460 -0.011 0.000 1.216 196 Y HN 0.735 nan 8.280 nan 0.000 0.474 197 Q N 6.459 125.763 119.800 -0.826 0.000 2.268 197 Q HA 0.347 4.690 4.340 0.005 0.000 0.266 197 Q C -2.809 172.774 176.000 -0.696 0.000 1.006 197 Q CA -2.240 53.133 55.803 -0.715 0.000 0.824 197 Q CB 2.481 31.031 28.738 -0.313 0.000 1.306 197 Q HN 0.501 nan 8.270 nan 0.000 0.424 198 P HA 0.010 nan 4.420 nan 0.000 0.269 198 P C -2.009 175.192 177.300 -0.165 0.000 1.215 198 P CA -0.890 62.068 63.100 -0.238 0.000 0.780 198 P CB 0.283 31.919 31.700 -0.108 0.000 0.898 199 P HA -0.279 nan 4.420 nan 0.000 0.219 199 P C 1.176 178.394 177.300 -0.136 0.000 1.158 199 P CA 2.236 65.004 63.100 -0.553 0.000 0.895 199 P CB -0.081 31.196 31.700 -0.704 0.000 0.792 200 K N -0.791 119.545 120.400 -0.108 0.000 1.973 200 K HA -0.160 4.163 4.320 0.005 0.000 0.210 200 K C 2.109 178.706 176.600 -0.005 0.000 1.045 200 K CA 1.510 57.774 56.287 -0.038 0.000 0.937 200 K CB -0.558 31.921 32.500 -0.035 0.000 0.721 200 K HN 0.021 nan 8.250 nan 0.000 0.438 201 E N 0.838 121.024 120.200 -0.023 0.000 2.086 201 E HA -0.262 4.091 4.350 0.005 0.000 0.200 201 E C 1.837 178.461 176.600 0.041 0.000 1.012 201 E CA 1.694 58.090 56.400 -0.008 0.000 0.812 201 E CB -0.256 29.404 29.700 -0.067 0.000 0.743 201 E HN 0.184 nan 8.360 nan 0.000 0.453 202 M N 0.848 120.472 119.600 0.040 0.000 2.082 202 M HA -0.238 4.245 4.480 0.005 0.000 0.258 202 M C 1.997 178.374 176.300 0.130 0.000 1.071 202 M CA 1.951 57.316 55.300 0.109 0.000 1.103 202 M CB -0.399 32.336 32.600 0.225 0.000 1.307 202 M HN -0.049 nan 8.290 nan 0.000 0.409 203 K N 0.048 120.505 120.400 0.095 0.000 2.034 203 K HA -0.227 4.096 4.320 0.005 0.000 0.214 203 K C 1.872 178.495 176.600 0.038 0.000 1.051 203 K CA 2.282 58.602 56.287 0.056 0.000 0.931 203 K CB -0.660 31.886 32.500 0.077 0.000 0.715 203 K HN 0.427 nan 8.250 nan 0.000 0.446 204 E N -0.451 119.787 120.200 0.064 0.000 2.085 204 E HA -0.142 4.211 4.350 0.005 0.000 0.194 204 E C 1.770 178.408 176.600 0.064 0.000 0.994 204 E CA 1.379 57.815 56.400 0.060 0.000 0.801 204 E CB -0.492 29.245 29.700 0.061 0.000 0.743 204 E HN 0.413 nan 8.360 nan 0.000 0.453 205 F N 0.620 120.551 119.950 -0.031 0.000 2.095 205 F HA -0.185 4.344 4.527 0.004 0.000 0.298 205 F C 1.806 177.589 175.800 -0.028 0.000 1.104 205 F CA 1.422 59.405 58.000 -0.028 0.000 1.232 205 F CB -0.345 38.624 39.000 -0.051 0.000 0.987 205 F HN -0.002 nan 8.300 nan 0.000 0.475 206 L N 0.037 121.140 121.223 -0.201 0.000 2.042 206 L HA -0.243 4.100 4.340 0.005 0.000 0.210 206 L C 2.252 178.981 176.870 -0.234 0.000 1.076 206 L CA 1.546 56.142 54.840 -0.408 0.000 0.749 206 L CB -0.904 40.687 42.059 -0.779 0.000 0.893 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 D N -0.365 119.979 120.400 -0.094 0.000 2.117 207 D HA -0.169 4.474 4.640 0.005 0.000 0.197 207 D C 2.209 178.493 176.300 -0.027 0.000 0.987 207 D CA 0.981 55.015 54.000 0.057 0.000 0.829 207 D CB -0.051 40.798 40.800 0.083 0.000 0.961 207 D HN 0.242 nan 8.370 nan 0.000 0.460 208 E N 0.120 120.268 120.200 -0.087 0.000 2.106 208 E HA -0.163 4.190 4.350 0.005 0.000 0.192 208 E C 2.005 178.512 176.600 -0.154 0.000 0.984 208 E CA 0.698 57.040 56.400 -0.097 0.000 0.806 208 E CB -0.270 29.386 29.700 -0.073 0.000 0.750 208 E HN 0.485 nan 8.360 nan 0.000 0.458 209 H N 0.924 119.767 119.070 -0.378 0.000 2.293 209 H HA -0.109 4.449 4.556 0.004 0.000 0.300 209 H C 2.230 177.448 175.328 -0.184 0.000 1.082 209 H CA 2.514 58.337 56.048 -0.376 0.000 1.308 209 H CB -0.114 29.254 29.762 -0.658 0.000 1.375 209 H HN 0.084 nan 8.280 nan 0.000 0.495 210 Q N 0.417 120.096 119.800 -0.202 0.000 2.061 210 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 210 Q C 2.151 178.058 176.000 -0.155 0.000 0.984 210 Q CA 1.922 57.633 55.803 -0.153 0.000 0.846 210 Q CB 0.007 28.785 28.738 0.066 0.000 0.902 210 Q HN 0.503 nan 8.270 nan 0.000 0.421 211 K N -0.047 120.291 120.400 -0.103 0.000 1.991 211 K HA -0.106 4.217 4.320 0.005 0.000 0.212 211 K C 1.224 177.761 176.600 -0.105 0.000 1.049 211 K CA 1.409 57.648 56.287 -0.080 0.000 0.932 211 K CB -0.117 32.351 32.500 -0.053 0.000 0.717 211 K HN 0.319 nan 8.250 nan 0.000 0.441 212 M N 1.576 121.097 119.600 -0.132 0.000 3.663 212 M HA 0.018 4.501 4.480 0.005 0.000 0.198 212 M C -0.051 176.149 176.300 -0.166 0.000 1.365 212 M CA 0.479 55.706 55.300 -0.121 0.000 1.595 212 M CB 0.057 32.602 32.600 -0.092 0.000 1.120 212 M HN 0.240 nan 8.290 nan 0.000 0.522 213 T N -2.309 112.142 114.554 -0.172 0.000 3.550 213 T HA -0.025 4.328 4.350 0.005 0.000 0.186 213 T C 1.259 175.895 174.700 -0.106 0.000 0.864 213 T CA 0.069 62.064 62.100 -0.175 0.000 0.981 213 T CB 0.007 68.687 68.868 -0.312 0.000 1.099 213 T HN 0.315 nan 8.240 nan 0.000 0.308 214 S N 0.520 116.159 115.700 -0.101 0.000 2.488 214 S HA 0.278 4.751 4.470 0.005 0.000 0.246 214 S C 0.922 175.493 174.600 -0.049 0.000 0.992 214 S CA 1.796 59.960 58.200 -0.061 0.000 0.963 214 S CB -0.791 62.379 63.200 -0.051 0.000 0.754 214 S HN 1.051 nan 8.310 nan 0.000 0.519 215 G N 0.000 108.767 108.800 -0.055 0.000 5.446 215 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 215 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 215 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925