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 2yzh_1_A DATA FIRST_RESID -2 DATA SEQUENCE GHXMARTVNL KGNPVTLVGP ELKVGDRAPE AVVVTKDLQE KIVGGAKDVV DATA SEQUENCE QVIITVPSLD TPVCETETKK FNEIMAGMEG VDVTVVSMDL PFAQKRFCES DATA SEQUENCE FNIQNVTVAS DFRYRDMEKY GVLIGEGALK GILARAVFII DKEGKVAYVQ DATA SEQUENCE LVPEITEEPN YDEVVNKVKE L 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -2 G C 0.000 174.848 174.900 -0.087 0.000 0.946 -2 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 2 A N 2.351 124.994 122.820 -0.295 0.000 2.529 2 A HA 0.883 5.201 4.320 -0.003 0.000 0.296 2 A C -0.616 176.920 177.584 -0.080 0.000 1.205 2 A CA -0.660 51.271 52.037 -0.176 0.000 0.671 2 A CB 1.403 20.337 19.000 -0.109 0.000 1.301 2 A HN 0.881 nan 8.150 nan 0.000 0.450 3 R N -0.366 120.109 120.500 -0.042 0.000 2.362 3 R HA 0.222 4.560 4.340 -0.003 0.000 0.227 3 R C -0.110 176.185 176.300 -0.010 0.000 0.905 3 R CA 0.979 57.067 56.100 -0.020 0.000 1.067 3 R CB 0.484 30.776 30.300 -0.014 0.000 1.078 3 R HN 0.849 nan 8.270 nan 0.000 0.516 4 T N -2.450 112.097 114.554 -0.011 0.000 2.868 4 T HA 0.581 4.929 4.350 -0.003 0.000 0.306 4 T C -0.519 174.178 174.700 -0.005 0.000 1.224 4 T CA -0.801 61.297 62.100 -0.003 0.000 1.012 4 T CB 2.057 70.926 68.868 0.002 0.000 1.221 4 T HN -0.081 nan 8.240 nan 0.000 0.499 5 V N -0.583 119.331 119.914 -0.001 0.000 3.078 5 V HA 0.793 4.910 4.120 -0.003 0.000 0.311 5 V C -1.268 174.827 176.094 0.002 0.000 1.138 5 V CA -1.232 61.067 62.300 -0.002 0.000 1.007 5 V CB 2.076 33.896 31.823 -0.005 0.000 1.045 5 V HN 0.978 nan 8.190 nan 0.000 0.432 6 N N 1.601 120.302 118.700 0.002 0.000 2.456 6 N HA 0.692 5.430 4.740 -0.003 0.000 0.296 6 N C -1.209 174.302 175.510 0.003 0.000 1.102 6 N CA -0.357 52.695 53.050 0.003 0.000 0.924 6 N CB 2.060 40.549 38.487 0.003 0.000 1.186 6 N HN 0.815 nan 8.380 nan 0.000 0.492 7 L N 2.427 123.652 121.223 0.004 0.000 2.324 7 L HA 0.339 4.677 4.340 -0.003 0.000 0.274 7 L C -0.274 176.599 176.870 0.005 0.000 1.012 7 L CA -0.308 54.535 54.840 0.005 0.000 0.859 7 L CB -0.037 42.026 42.059 0.005 0.000 1.224 7 L HN 0.399 nan 8.230 nan 0.000 0.429 8 K N 4.362 124.765 120.400 0.005 0.000 3.150 8 K HA -0.205 4.113 4.320 -0.003 0.000 0.267 8 K C 0.953 177.556 176.600 0.004 0.000 1.028 8 K CA 0.886 57.176 56.287 0.005 0.000 0.753 8 K CB -1.804 30.700 32.500 0.006 0.000 1.288 8 K HN 1.268 nan 8.250 nan 0.000 0.473 9 G N -0.663 108.139 108.800 0.004 0.000 2.205 9 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.261 9 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.261 9 G C 0.001 174.904 174.900 0.004 0.000 0.980 9 G CA 0.501 45.603 45.100 0.004 0.000 0.632 9 G HN 0.514 nan 8.290 nan 0.000 0.533 10 N N 2.591 121.293 118.700 0.004 0.000 2.425 10 N HA 0.476 5.214 4.740 -0.003 0.000 0.268 10 N C -2.540 172.973 175.510 0.005 0.000 0.991 10 N CA -1.476 51.577 53.050 0.005 0.000 0.931 10 N CB 1.927 40.417 38.487 0.005 0.000 1.130 10 N HN 0.129 nan 8.380 nan 0.000 0.493 11 P HA -0.013 nan 4.420 nan 0.000 0.268 11 P C -0.800 176.503 177.300 0.005 0.000 1.204 11 P CA -0.082 63.021 63.100 0.005 0.000 0.768 11 P CB 0.892 32.596 31.700 0.005 0.000 0.842 12 V N 0.301 120.218 119.914 0.005 0.000 2.577 12 V HA 0.530 4.648 4.120 -0.003 0.000 0.303 12 V C 0.253 176.350 176.094 0.005 0.000 1.042 12 V CA -0.827 61.476 62.300 0.005 0.000 0.872 12 V CB 1.049 32.876 31.823 0.006 0.000 0.998 12 V HN 0.646 nan 8.190 nan 0.000 0.423 13 T N 3.404 117.961 114.554 0.005 0.000 2.913 13 T HA 0.676 5.024 4.350 -0.003 0.000 0.297 13 T C -0.092 174.613 174.700 0.007 0.000 1.029 13 T CA -0.431 61.672 62.100 0.005 0.000 1.104 13 T CB 0.934 69.804 68.868 0.004 0.000 0.964 13 T HN 0.682 nan 8.240 nan 0.000 0.532 14 L N 1.958 123.186 121.223 0.007 0.000 2.334 14 L HA 0.581 4.919 4.340 -0.003 0.000 0.270 14 L C 0.052 176.928 176.870 0.011 0.000 1.018 14 L CA -1.597 53.251 54.840 0.012 0.000 0.811 14 L CB 1.746 43.814 42.059 0.015 0.000 1.271 14 L HN 0.459 nan 8.230 nan 0.000 0.443 15 V N 0.894 120.816 119.914 0.014 0.000 2.649 15 V HA 0.324 4.442 4.120 -0.003 0.000 0.292 15 V C 0.922 177.021 176.094 0.009 0.000 1.055 15 V CA -0.338 61.969 62.300 0.011 0.000 1.023 15 V CB 1.195 33.026 31.823 0.013 0.000 0.992 15 V HN 0.905 nan 8.190 nan 0.000 0.480 16 G N 4.806 113.606 108.800 0.001 0.000 2.653 16 G HA2 0.482 4.440 3.960 -0.003 0.000 0.265 16 G HA3 0.482 4.440 3.960 -0.003 0.000 0.265 16 G C -2.360 172.533 174.900 -0.012 0.000 1.237 16 G CA -0.747 44.349 45.100 -0.007 0.000 0.946 16 G HN 0.631 nan 8.290 nan 0.000 0.522 17 P HA 0.263 nan 4.420 nan 0.000 0.281 17 P C -0.843 176.436 177.300 -0.035 0.000 1.264 17 P CA -0.566 62.513 63.100 -0.035 0.000 0.824 17 P CB 1.787 33.456 31.700 -0.052 0.000 1.092 18 E N 1.080 121.261 120.200 -0.033 0.000 2.194 18 E HA 0.264 4.612 4.350 -0.003 0.000 0.284 18 E C -0.626 175.949 176.600 -0.041 0.000 1.035 18 E CA -0.515 55.869 56.400 -0.027 0.000 0.836 18 E CB 0.275 29.956 29.700 -0.033 0.000 1.070 18 E HN 0.361 nan 8.360 nan 0.000 0.401 19 L N 5.329 126.536 121.223 -0.028 0.000 2.350 19 L HA 0.349 4.687 4.340 -0.003 0.000 0.275 19 L C 0.141 177.008 176.870 -0.005 0.000 1.099 19 L CA -0.227 54.581 54.840 -0.055 0.000 0.808 19 L CB 0.876 42.865 42.059 -0.117 0.000 1.149 19 L HN 0.580 nan 8.230 nan 0.000 0.442 20 K N 1.832 122.218 120.400 -0.024 0.000 2.395 20 K HA 0.555 4.873 4.320 -0.003 0.000 0.247 20 K C -1.033 175.568 176.600 0.003 0.000 0.973 20 K CA -0.974 55.307 56.287 -0.010 0.000 0.828 20 K CB 1.877 34.366 32.500 -0.018 0.000 1.272 20 K HN 0.148 nan 8.250 nan 0.000 0.439 21 V N 1.508 121.431 119.914 0.014 0.000 2.617 21 V HA 0.166 4.284 4.120 -0.003 0.000 0.304 21 V C 1.366 177.472 176.094 0.019 0.000 1.040 21 V CA 1.934 64.253 62.300 0.032 0.000 1.149 21 V CB 0.057 31.905 31.823 0.042 0.000 0.914 21 V HN 1.177 nan 8.190 nan 0.000 0.487 22 G N 3.676 112.487 108.800 0.020 0.000 2.259 22 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.217 22 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.217 22 G C -0.009 174.885 174.900 -0.010 0.000 1.001 22 G CA -0.040 45.064 45.100 0.008 0.000 0.627 22 G HN 0.638 nan 8.290 nan 0.000 0.501 23 D N 1.150 121.535 120.400 -0.024 0.000 2.357 23 D HA 0.433 5.071 4.640 -0.003 0.000 0.242 23 D C 1.003 177.267 176.300 -0.061 0.000 1.153 23 D CA -0.066 53.903 54.000 -0.053 0.000 0.918 23 D CB 0.499 41.247 40.800 -0.086 0.000 1.181 23 D HN 0.354 nan 8.370 nan 0.000 0.435 24 R N 0.335 120.791 120.500 -0.073 0.000 2.438 24 R HA 0.430 4.768 4.340 -0.003 0.000 0.287 24 R C -0.194 176.033 176.300 -0.121 0.000 1.077 24 R CA -0.520 55.538 56.100 -0.070 0.000 1.034 24 R CB 0.764 31.029 30.300 -0.060 0.000 0.993 24 R HN 0.365 nan 8.270 nan 0.000 0.459 25 A N 5.873 128.637 122.820 -0.094 0.000 2.395 25 A HA 0.271 4.589 4.320 -0.003 0.000 0.286 25 A C -2.056 175.460 177.584 -0.114 0.000 1.193 25 A CA -1.396 50.560 52.037 -0.135 0.000 0.852 25 A CB -0.098 18.909 19.000 0.011 0.000 1.118 25 A HN 0.418 nan 8.150 nan 0.000 0.524 26 P HA 0.119 nan 4.420 nan 0.000 0.269 26 P C -0.251 177.100 177.300 0.084 0.000 1.209 26 P CA 0.050 63.089 63.100 -0.101 0.000 0.776 26 P CB 0.543 32.129 31.700 -0.190 0.000 0.876 27 E N 0.760 120.980 120.200 0.033 0.000 2.283 27 E HA 0.504 4.852 4.350 -0.003 0.000 0.278 27 E C -0.533 176.082 176.600 0.025 0.000 1.027 27 E CA -0.633 55.785 56.400 0.029 0.000 0.843 27 E CB 0.979 30.669 29.700 -0.016 0.000 1.062 27 E HN 0.369 nan 8.360 nan 0.000 0.401 28 A N 2.738 125.560 122.820 0.002 0.000 2.330 28 A HA 0.392 4.710 4.320 -0.003 0.000 0.313 28 A C -0.607 176.956 177.584 -0.034 0.000 1.124 28 A CA -0.701 51.319 52.037 -0.027 0.000 0.774 28 A CB 1.090 20.040 19.000 -0.083 0.000 1.198 28 A HN 0.390 nan 8.150 nan 0.000 0.465 29 V N 4.386 124.287 119.914 -0.022 0.000 2.353 29 V HA 0.383 4.501 4.120 -0.003 0.000 0.264 29 V C 0.470 176.605 176.094 0.070 0.000 1.049 29 V CA -0.087 62.223 62.300 0.017 0.000 0.896 29 V CB 0.271 32.083 31.823 -0.018 0.000 1.025 29 V HN 0.836 nan 8.190 nan 0.000 0.475 30 V N 3.860 123.783 119.914 0.015 0.000 3.177 30 V HA 0.797 4.915 4.120 -0.003 0.000 0.319 30 V C -0.324 175.769 176.094 -0.003 0.000 1.125 30 V CA -0.834 61.461 62.300 -0.007 0.000 1.029 30 V CB 2.197 34.003 31.823 -0.028 0.000 1.119 30 V HN 0.325 nan 8.190 nan 0.000 0.452 31 V N 1.679 121.595 119.914 0.003 0.000 2.487 31 V HA 0.544 4.662 4.120 -0.003 0.000 0.298 31 V C 0.572 176.675 176.094 0.015 0.000 1.028 31 V CA 0.142 62.456 62.300 0.023 0.000 0.860 31 V CB 1.504 33.377 31.823 0.084 0.000 0.991 31 V HN 1.245 nan 8.190 nan 0.000 0.427 32 T N 1.215 115.769 114.554 0.000 0.000 2.788 32 T HA 0.248 4.596 4.350 -0.003 0.000 0.280 32 T C 1.159 175.840 174.700 -0.032 0.000 0.984 32 T CA -0.357 61.739 62.100 -0.008 0.000 0.972 32 T CB 0.724 69.592 68.868 0.001 0.000 1.039 32 T HN 0.797 nan 8.240 nan 0.000 0.530 33 K N 0.076 120.462 120.400 -0.024 0.000 2.360 33 K HA -0.142 4.175 4.320 -0.003 0.000 0.201 33 K C 0.726 177.298 176.600 -0.046 0.000 1.046 33 K CA 1.654 57.916 56.287 -0.042 0.000 0.940 33 K CB -0.494 32.012 32.500 0.010 0.000 0.748 33 K HN 0.724 nan 8.250 nan 0.000 0.465 34 D N 0.913 121.299 120.400 -0.022 0.000 2.328 34 D HA 0.025 4.663 4.640 -0.003 0.000 0.221 34 D C 0.697 176.987 176.300 -0.017 0.000 1.072 34 D CA -0.103 53.892 54.000 -0.008 0.000 0.850 34 D CB -0.087 40.717 40.800 0.007 0.000 0.922 34 D HN 0.314 nan 8.370 nan 0.000 0.516 35 L N -1.808 119.387 121.223 -0.046 0.000 4.759 35 L HA -0.226 4.112 4.340 -0.003 0.000 0.419 35 L C -0.233 176.638 176.870 0.001 0.000 1.093 35 L CA 0.450 55.268 54.840 -0.036 0.000 1.037 35 L CB -1.415 40.628 42.059 -0.028 0.000 2.095 35 L HN 0.240 nan 8.230 nan 0.000 0.739 36 Q N 0.948 120.750 119.800 0.003 0.000 2.260 36 Q HA 0.430 4.768 4.340 -0.003 0.000 0.238 36 Q C 0.298 176.306 176.000 0.013 0.000 0.948 36 Q CA -0.004 55.806 55.803 0.012 0.000 0.895 36 Q CB 1.218 29.963 28.738 0.011 0.000 1.218 36 Q HN 0.243 nan 8.270 nan 0.000 0.470 37 E N 1.180 121.391 120.200 0.018 0.000 2.231 37 E HA 0.354 4.702 4.350 -0.003 0.000 0.277 37 E C -0.506 176.102 176.600 0.014 0.000 0.999 37 E CA -0.396 56.017 56.400 0.022 0.000 0.827 37 E CB 1.716 31.440 29.700 0.041 0.000 1.101 37 E HN 0.218 nan 8.360 nan 0.000 0.393 38 K N 2.990 123.396 120.400 0.008 0.000 2.426 38 K HA 0.450 4.768 4.320 -0.003 0.000 0.251 38 K C -1.235 175.361 176.600 -0.006 0.000 0.941 38 K CA -0.637 55.650 56.287 0.000 0.000 0.808 38 K CB 1.261 33.759 32.500 -0.003 0.000 1.265 38 K HN 0.455 nan 8.250 nan 0.000 0.432 39 I N 4.699 125.262 120.570 -0.011 0.000 2.339 39 I HA 0.224 4.392 4.170 -0.003 0.000 0.290 39 I C -0.077 176.028 176.117 -0.020 0.000 0.994 39 I CA -1.053 60.237 61.300 -0.018 0.000 1.191 39 I CB 1.586 39.575 38.000 -0.018 0.000 1.343 39 I HN 0.356 nan 8.210 nan 0.000 0.458 40 V N 3.141 123.036 119.914 -0.032 0.000 2.732 40 V HA 1.060 5.178 4.120 -0.003 0.000 0.310 40 V C 0.381 176.467 176.094 -0.012 0.000 1.053 40 V CA -0.119 62.158 62.300 -0.037 0.000 0.957 40 V CB 1.022 32.794 31.823 -0.085 0.000 1.018 40 V HN 1.054 nan 8.190 nan 0.000 0.452 41 G N 0.897 109.710 108.800 0.020 0.000 2.660 41 G HA2 0.457 4.415 3.960 -0.003 0.000 0.247 41 G HA3 0.457 4.415 3.960 -0.003 0.000 0.247 41 G C 0.591 175.517 174.900 0.043 0.000 1.328 41 G CA -0.080 45.070 45.100 0.082 0.000 0.884 41 G HN 3.081 nan 8.290 nan 0.000 0.531 42 G N -1.281 107.540 108.800 0.035 0.000 2.752 42 G HA2 0.411 4.369 3.960 -0.003 0.000 0.234 42 G HA3 0.411 4.369 3.960 -0.003 0.000 0.234 42 G C 0.496 175.404 174.900 0.013 0.000 1.367 42 G CA 1.082 46.188 45.100 0.010 0.000 0.879 42 G HN 2.661 nan 8.290 nan 0.000 0.563 43 A N 0.102 122.925 122.820 0.006 0.000 2.274 43 A HA 0.754 5.072 4.320 -0.003 0.000 0.309 43 A C 0.425 178.013 177.584 0.008 0.000 1.226 43 A CA 0.272 52.314 52.037 0.008 0.000 0.853 43 A CB 0.764 19.766 19.000 0.004 0.000 1.146 43 A HN 0.771 nan 8.150 nan 0.000 0.518 44 K N 0.765 121.172 120.400 0.012 0.000 2.378 44 K HA 0.350 4.668 4.320 -0.003 0.000 0.244 44 K C -0.699 175.908 176.600 0.012 0.000 1.039 44 K CA -0.523 55.771 56.287 0.010 0.000 0.863 44 K CB 1.359 33.866 32.500 0.012 0.000 1.326 44 K HN 0.688 nan 8.250 nan 0.000 0.460 45 D N -0.468 119.938 120.400 0.010 0.000 2.325 45 D HA 0.034 4.672 4.640 -0.003 0.000 0.234 45 D C 0.250 176.558 176.300 0.013 0.000 1.122 45 D CA -0.223 53.783 54.000 0.010 0.000 0.850 45 D CB -0.072 40.733 40.800 0.008 0.000 0.921 45 D HN 0.190 nan 8.370 nan 0.000 0.513 46 V N -3.956 115.967 119.914 0.015 0.000 3.181 46 V HA 0.583 4.701 4.120 -0.003 0.000 0.308 46 V C -0.123 175.984 176.094 0.023 0.000 1.214 46 V CA -1.366 60.945 62.300 0.018 0.000 1.053 46 V CB 1.749 33.581 31.823 0.016 0.000 1.069 46 V HN -0.158 nan 8.190 nan 0.000 0.441 47 V N 2.045 121.974 119.914 0.025 0.000 2.686 47 V HA 0.358 4.476 4.120 -0.003 0.000 0.295 47 V C 0.159 176.274 176.094 0.035 0.000 1.055 47 V CA -0.028 62.291 62.300 0.032 0.000 1.050 47 V CB 0.859 32.700 31.823 0.031 0.000 0.984 47 V HN 0.991 nan 8.190 nan 0.000 0.482 48 Q N 2.742 122.570 119.800 0.047 0.000 2.337 48 Q HA 0.640 4.978 4.340 -0.003 0.000 0.266 48 Q C -1.399 174.638 176.000 0.061 0.000 1.023 48 Q CA -0.676 55.154 55.803 0.045 0.000 0.829 48 Q CB 2.649 31.416 28.738 0.047 0.000 1.306 48 Q HN 0.555 nan 8.270 nan 0.000 0.449 49 V N 4.424 124.359 119.914 0.036 0.000 2.349 49 V HA 0.414 4.531 4.120 -0.003 0.000 0.284 49 V C -0.510 175.578 176.094 -0.009 0.000 1.014 49 V CA -0.459 61.858 62.300 0.029 0.000 0.826 49 V CB 1.110 32.928 31.823 -0.009 0.000 1.009 49 V HN 0.672 nan 8.190 nan 0.000 0.431 50 I N 6.229 126.826 120.570 0.046 0.000 2.330 50 I HA 0.484 4.652 4.170 -0.003 0.000 0.289 50 I C -0.500 175.626 176.117 0.016 0.000 1.001 50 I CA -0.264 61.039 61.300 0.005 0.000 1.193 50 I CB 1.456 39.441 38.000 -0.025 0.000 1.345 50 I HN 0.437 nan 8.210 nan 0.000 0.461 51 I N 6.001 126.509 120.570 -0.103 0.000 2.354 51 I HA 0.236 4.404 4.170 -0.003 0.000 0.286 51 I C 0.375 176.442 176.117 -0.083 0.000 1.007 51 I CA -0.421 60.787 61.300 -0.153 0.000 1.167 51 I CB 1.649 39.427 38.000 -0.370 0.000 1.320 51 I HN 0.543 nan 8.210 nan 0.000 0.458 52 T N 4.056 118.599 114.554 -0.018 0.000 2.875 52 T HA 0.756 5.104 4.350 -0.003 0.000 0.284 52 T C -0.218 174.470 174.700 -0.019 0.000 0.995 52 T CA -0.640 61.455 62.100 -0.010 0.000 1.060 52 T CB 1.690 70.590 68.868 0.053 0.000 0.967 52 T HN 0.418 nan 8.240 nan 0.000 0.476 53 V N 0.151 120.047 119.914 -0.031 0.000 3.049 53 V HA 0.581 4.698 4.120 -0.003 0.000 0.309 53 V C -2.591 173.486 176.094 -0.029 0.000 1.148 53 V CA -2.552 59.730 62.300 -0.030 0.000 0.990 53 V CB 1.636 33.429 31.823 -0.051 0.000 1.039 53 V HN 0.487 nan 8.190 nan 0.000 0.430 54 P HA 0.036 nan 4.420 nan 0.000 0.215 54 P C 0.398 177.684 177.300 -0.024 0.000 1.157 54 P CA 1.734 64.826 63.100 -0.013 0.000 0.863 54 P CB 0.214 31.910 31.700 -0.006 0.000 0.787 55 S N -2.713 112.962 115.700 -0.041 0.000 2.579 55 S HA 0.207 4.675 4.470 -0.003 0.000 0.290 55 S C 0.177 174.717 174.600 -0.101 0.000 1.123 55 S CA -0.626 57.539 58.200 -0.058 0.000 0.894 55 S CB -0.084 63.101 63.200 -0.025 0.000 1.095 55 S HN -0.143 nan 8.310 nan 0.000 0.450 56 L N 2.350 123.463 121.223 -0.183 0.000 2.465 56 L HA 0.104 4.442 4.340 -0.003 0.000 0.224 56 L C 0.936 177.726 176.870 -0.132 0.000 1.145 56 L CA 0.667 55.294 54.840 -0.354 0.000 0.834 56 L CB -0.163 41.459 42.059 -0.728 0.000 0.944 56 L HN 0.633 nan 8.230 nan 0.000 0.451 57 D N 0.608 120.995 120.400 -0.022 0.000 2.413 57 D HA 0.040 4.678 4.640 -0.003 0.000 0.237 57 D C 0.597 176.932 176.300 0.058 0.000 1.171 57 D CA 0.310 54.351 54.000 0.069 0.000 0.839 57 D CB 0.209 41.048 40.800 0.066 0.000 0.950 57 D HN 0.301 nan 8.370 nan 0.000 0.499 58 T N -3.757 110.817 114.554 0.033 0.000 2.893 58 T HA 0.383 4.731 4.350 -0.003 0.000 0.291 58 T C -2.188 172.534 174.700 0.038 0.000 1.028 58 T CA -1.984 60.136 62.100 0.033 0.000 0.995 58 T CB 2.779 71.655 68.868 0.014 0.000 1.051 58 T HN -0.369 nan 8.240 nan 0.000 0.470 59 P HA -0.179 nan 4.420 nan 0.000 0.213 59 P C 1.808 179.126 177.300 0.031 0.000 1.176 59 P CA 0.916 64.040 63.100 0.041 0.000 0.919 59 P CB -0.153 31.571 31.700 0.039 0.000 0.791 60 V N -0.617 119.314 119.914 0.029 0.000 2.287 60 V HA -0.319 3.799 4.120 -0.003 0.000 0.248 60 V C 2.594 178.710 176.094 0.037 0.000 1.053 60 V CA 2.255 64.575 62.300 0.034 0.000 1.027 60 V CB -1.653 30.188 31.823 0.029 0.000 0.646 60 V HN 0.229 nan 8.190 nan 0.000 0.447 61 C N -0.074 119.235 119.300 0.014 0.000 2.425 61 C HA -0.148 4.310 4.460 -0.003 0.000 0.277 61 C C 2.657 177.636 174.990 -0.017 0.000 1.280 61 C CA 0.965 59.977 59.018 -0.011 0.000 1.744 61 C CB -1.136 26.567 27.740 -0.062 0.000 1.989 61 C HN 0.641 nan 8.230 nan 0.000 0.491 62 E N 0.414 120.613 120.200 -0.002 0.000 2.047 62 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 62 E C 2.135 178.741 176.600 0.010 0.000 0.987 62 E CA 1.694 58.117 56.400 0.039 0.000 0.799 62 E CB -0.404 29.287 29.700 -0.015 0.000 0.752 62 E HN 0.598 nan 8.360 nan 0.000 0.449 63 T N 1.223 115.784 114.554 0.011 0.000 2.684 63 T HA -0.226 4.122 4.350 -0.003 0.000 0.267 63 T C 1.878 176.618 174.700 0.067 0.000 1.036 63 T CA 1.676 63.787 62.100 0.019 0.000 1.148 63 T CB -0.231 68.659 68.868 0.036 0.000 0.863 63 T HN 0.314 nan 8.240 nan 0.000 0.436 64 E N 0.393 120.681 120.200 0.146 0.000 2.077 64 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 64 E C 2.072 178.869 176.600 0.330 0.000 0.989 64 E CA 1.512 58.090 56.400 0.295 0.000 0.800 64 E CB -0.154 29.740 29.700 0.323 0.000 0.746 64 E HN 0.397 nan 8.360 nan 0.000 0.452 65 T N 1.086 115.776 114.554 0.227 0.000 2.708 65 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 65 T C 1.710 176.536 174.700 0.210 0.000 1.037 65 T CA 1.693 63.933 62.100 0.233 0.000 1.146 65 T CB -0.147 68.827 68.868 0.177 0.000 0.865 65 T HN 0.218 nan 8.240 nan 0.000 0.435 66 K N 0.849 121.322 120.400 0.122 0.000 2.057 66 K HA -0.082 4.236 4.320 -0.003 0.000 0.207 66 K C 2.374 178.977 176.600 0.005 0.000 1.049 66 K CA 1.080 57.397 56.287 0.051 0.000 0.931 66 K CB -0.123 32.365 32.500 -0.019 0.000 0.714 66 K HN 0.072 nan 8.250 nan 0.000 0.440 67 K N 1.053 121.414 120.400 -0.065 0.000 2.002 67 K HA -0.100 4.218 4.320 -0.003 0.000 0.209 67 K C 1.726 178.180 176.600 -0.243 0.000 1.048 67 K CA 1.538 57.654 56.287 -0.285 0.000 0.930 67 K CB -0.455 31.660 32.500 -0.642 0.000 0.714 67 K HN 0.042 nan 8.250 nan 0.000 0.438 68 F N 0.621 120.538 119.950 -0.054 0.000 2.171 68 F HA -0.142 4.383 4.527 -0.004 0.000 0.300 68 F C 1.991 177.797 175.800 0.010 0.000 1.090 68 F CA 1.425 59.438 58.000 0.023 0.000 1.293 68 F CB -0.385 38.677 39.000 0.104 0.000 1.013 68 F HN 0.233 nan 8.300 nan 0.000 0.486 69 N N 0.236 119.055 118.700 0.198 0.000 2.573 69 N HA -0.179 4.559 4.740 -0.003 0.000 0.187 69 N C 1.536 177.085 175.510 0.065 0.000 1.107 69 N CA 0.981 54.106 53.050 0.126 0.000 0.918 69 N CB -0.100 38.457 38.487 0.116 0.000 0.966 69 N HN 0.479 nan 8.380 nan 0.000 0.448 70 E N -0.153 120.060 120.200 0.021 0.000 2.110 70 E HA -0.010 4.338 4.350 -0.003 0.000 0.193 70 E C 1.891 178.478 176.600 -0.021 0.000 0.950 70 E CA 0.574 56.963 56.400 -0.019 0.000 0.840 70 E CB -0.086 29.571 29.700 -0.072 0.000 0.809 70 E HN 0.538 nan 8.360 nan 0.000 0.465 71 I N -0.815 119.729 120.570 -0.043 0.000 2.676 71 I HA -0.067 4.101 4.170 -0.003 0.000 0.259 71 I C 1.571 177.707 176.117 0.032 0.000 1.194 71 I CA 0.693 61.977 61.300 -0.028 0.000 1.473 71 I CB -0.073 37.883 38.000 -0.073 0.000 1.096 71 I HN 0.082 nan 8.210 nan 0.000 0.443 72 M N 1.691 121.336 119.600 0.075 0.000 2.431 72 M HA 0.366 4.844 4.480 -0.003 0.000 0.237 72 M C 1.022 177.356 176.300 0.055 0.000 1.130 72 M CA -0.263 55.087 55.300 0.084 0.000 1.002 72 M CB -0.781 31.896 32.600 0.129 0.000 1.524 72 M HN 0.296 nan 8.290 nan 0.000 0.482 73 A N 0.105 122.949 122.820 0.040 0.000 2.483 73 A HA 0.465 4.783 4.320 -0.003 0.000 0.238 73 A C 1.524 179.122 177.584 0.023 0.000 1.070 73 A CA 0.780 52.835 52.037 0.030 0.000 0.770 73 A CB -0.316 18.697 19.000 0.021 0.000 1.008 73 A HN 0.829 nan 8.150 nan 0.000 0.497 74 G N 0.779 109.592 108.800 0.022 0.000 2.228 74 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.270 74 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.270 74 G C 0.388 175.299 174.900 0.018 0.000 0.976 74 G CA 0.854 45.964 45.100 0.017 0.000 0.636 74 G HN 0.790 nan 8.290 nan 0.000 0.542 75 M N 2.094 121.707 119.600 0.023 0.000 2.266 75 M HA 0.516 4.994 4.480 -0.003 0.000 0.340 75 M C 0.724 177.037 176.300 0.022 0.000 1.486 75 M CA 0.701 56.014 55.300 0.023 0.000 1.209 75 M CB 0.221 32.839 32.600 0.029 0.000 1.714 75 M HN 0.476 nan 8.290 nan 0.000 0.459 76 E N 1.669 121.879 120.200 0.018 0.000 2.319 76 E HA 0.546 4.894 4.350 -0.003 0.000 0.268 76 E C 1.038 177.648 176.600 0.016 0.000 1.050 76 E CA -0.147 56.263 56.400 0.016 0.000 0.878 76 E CB 1.087 30.795 29.700 0.013 0.000 1.066 76 E HN 0.978 nan 8.360 nan 0.000 0.406 77 G N -1.036 107.773 108.800 0.016 0.000 2.136 77 G HA2 0.001 3.959 3.960 -0.003 0.000 0.242 77 G HA3 0.001 3.959 3.960 -0.003 0.000 0.242 77 G C 0.248 175.159 174.900 0.019 0.000 0.989 77 G CA 0.586 45.695 45.100 0.016 0.000 0.682 77 G HN 1.716 nan 8.290 nan 0.000 0.522 78 V N -0.148 119.778 119.914 0.020 0.000 2.711 78 V HA 0.668 4.786 4.120 -0.003 0.000 0.304 78 V C -1.511 174.596 176.094 0.022 0.000 1.097 78 V CA -0.363 61.951 62.300 0.023 0.000 0.906 78 V CB 2.116 33.956 31.823 0.027 0.000 1.015 78 V HN 0.360 nan 8.190 nan 0.000 0.427 79 D N 4.759 125.171 120.400 0.020 0.000 2.256 79 D HA 0.598 5.236 4.640 -0.003 0.000 0.240 79 D C -0.926 175.379 176.300 0.009 0.000 1.062 79 D CA -0.131 53.878 54.000 0.015 0.000 0.832 79 D CB 1.959 42.765 40.800 0.011 0.000 1.135 79 D HN 0.412 nan 8.370 nan 0.000 0.484 80 V N 3.852 123.769 119.914 0.005 0.000 2.384 80 V HA 0.522 4.640 4.120 -0.003 0.000 0.287 80 V C -0.015 176.063 176.094 -0.026 0.000 1.020 80 V CA -0.547 61.744 62.300 -0.015 0.000 0.850 80 V CB 1.707 33.529 31.823 -0.003 0.000 0.987 80 V HN 0.688 nan 8.190 nan 0.000 0.436 81 T N 3.995 118.518 114.554 -0.053 0.000 2.848 81 T HA 0.514 4.862 4.350 -0.003 0.000 0.285 81 T C -0.486 174.162 174.700 -0.086 0.000 0.995 81 T CA -0.456 61.611 62.100 -0.054 0.000 0.970 81 T CB 1.839 70.676 68.868 -0.051 0.000 0.976 81 T HN 0.291 nan 8.240 nan 0.000 0.441 82 V N 4.002 123.871 119.914 -0.075 0.000 2.383 82 V HA 0.459 4.577 4.120 -0.003 0.000 0.275 82 V C -0.072 175.971 176.094 -0.085 0.000 1.036 82 V CA -0.544 61.699 62.300 -0.095 0.000 0.889 82 V CB 1.284 33.057 31.823 -0.085 0.000 0.985 82 V HN 0.716 nan 8.190 nan 0.000 0.459 83 V N 4.807 124.669 119.914 -0.088 0.000 2.555 83 V HA 0.862 4.980 4.120 -0.003 0.000 0.302 83 V C 0.060 176.115 176.094 -0.066 0.000 1.038 83 V CA -0.177 62.077 62.300 -0.078 0.000 0.887 83 V CB 1.967 33.730 31.823 -0.100 0.000 0.991 83 V HN 1.039 nan 8.190 nan 0.000 0.434 84 S N 4.109 119.780 115.700 -0.050 0.000 2.656 84 S HA 0.535 5.003 4.470 -0.003 0.000 0.273 84 S C -0.121 174.477 174.600 -0.002 0.000 1.168 84 S CA -0.838 57.340 58.200 -0.036 0.000 0.817 84 S CB 1.731 64.894 63.200 -0.061 0.000 1.146 84 S HN 0.327 nan 8.310 nan 0.000 0.475 85 M N 1.409 121.016 119.600 0.012 0.000 2.563 85 M HA 0.258 4.736 4.480 -0.003 0.000 0.231 85 M C -0.330 175.999 176.300 0.049 0.000 1.136 85 M CA 0.161 55.491 55.300 0.050 0.000 1.026 85 M CB -1.480 31.148 32.600 0.047 0.000 1.597 85 M HN 0.603 nan 8.290 nan 0.000 0.495 86 D N 1.401 121.807 120.400 0.010 0.000 2.423 86 D HA 0.139 4.777 4.640 -0.003 0.000 0.238 86 D C 0.372 176.659 176.300 -0.022 0.000 1.142 86 D CA 0.205 54.200 54.000 -0.008 0.000 0.884 86 D CB 1.518 42.300 40.800 -0.030 0.000 1.199 86 D HN 0.159 nan 8.370 nan 0.000 0.438 87 L N 2.580 123.758 121.223 -0.076 0.000 2.464 87 L HA 0.064 4.402 4.340 -0.003 0.000 0.264 87 L C -1.159 175.590 176.870 -0.202 0.000 1.199 87 L CA -1.481 53.219 54.840 -0.233 0.000 0.818 87 L CB 0.268 42.207 42.059 -0.200 0.000 1.102 87 L HN 0.150 nan 8.230 nan 0.000 0.473 88 P HA -0.174 nan 4.420 nan 0.000 0.217 88 P C 1.250 178.365 177.300 -0.309 0.000 1.148 88 P CA 1.448 64.343 63.100 -0.343 0.000 0.828 88 P CB 0.104 31.518 31.700 -0.477 0.000 0.783 89 F N -0.149 119.769 119.950 -0.053 0.000 2.161 89 F HA -0.134 4.391 4.527 -0.004 0.000 0.300 89 F C 2.405 178.210 175.800 0.008 0.000 1.089 89 F CA 1.269 59.253 58.000 -0.026 0.000 1.282 89 F CB -1.652 37.316 39.000 -0.053 0.000 1.010 89 F HN -0.086 nan 8.300 nan 0.000 0.485 90 A N -0.421 122.491 122.820 0.153 0.000 1.970 90 A HA -0.129 4.189 4.320 -0.003 0.000 0.216 90 A C 2.142 179.814 177.584 0.147 0.000 1.170 90 A CA 0.975 53.092 52.037 0.133 0.000 0.645 90 A CB -0.573 18.479 19.000 0.087 0.000 0.816 90 A HN 0.433 nan 8.150 nan 0.000 0.447 91 Q N -0.499 119.353 119.800 0.088 0.000 2.230 91 Q HA -0.120 4.217 4.340 -0.003 0.000 0.202 91 Q C 2.029 178.140 176.000 0.185 0.000 0.963 91 Q CA 1.374 57.245 55.803 0.113 0.000 0.866 91 Q CB -0.134 28.619 28.738 0.024 0.000 0.931 91 Q HN 0.718 nan 8.270 nan 0.000 0.452 92 K N 1.476 121.950 120.400 0.123 0.000 2.025 92 K HA -0.151 4.166 4.320 -0.003 0.000 0.207 92 K C 2.186 178.872 176.600 0.144 0.000 1.049 92 K CA 0.893 57.249 56.287 0.116 0.000 0.933 92 K CB 0.008 32.561 32.500 0.088 0.000 0.714 92 K HN -0.021 nan 8.250 nan 0.000 0.438 93 R N -0.203 120.393 120.500 0.160 0.000 2.096 93 R HA -0.163 4.175 4.340 -0.003 0.000 0.235 93 R C 2.152 178.559 176.300 0.177 0.000 1.127 93 R CA 1.450 57.633 56.100 0.138 0.000 0.968 93 R CB -0.361 30.022 30.300 0.138 0.000 0.861 93 R HN 0.259 nan 8.270 nan 0.000 0.440 94 F N 0.637 120.666 119.950 0.131 0.000 2.146 94 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 94 F C 2.089 178.051 175.800 0.270 0.000 1.096 94 F CA 1.487 59.633 58.000 0.243 0.000 1.275 94 F CB -0.394 38.718 39.000 0.186 0.000 1.008 94 F HN 0.052 nan 8.300 nan 0.000 0.480 95 C N 0.576 120.035 119.300 0.264 0.000 2.432 95 C HA -0.090 4.367 4.460 -0.003 0.000 0.282 95 C C 2.469 177.470 174.990 0.018 0.000 1.388 95 C CA 1.014 60.115 59.018 0.138 0.000 1.777 95 C CB -1.279 26.563 27.740 0.170 0.000 1.882 95 C HN 0.517 nan 8.230 nan 0.000 0.520 96 E N 0.324 120.523 120.200 -0.002 0.000 2.299 96 E HA -0.065 4.283 4.350 -0.003 0.000 0.193 96 E C 2.112 178.613 176.600 -0.165 0.000 0.998 96 E CA 0.750 57.118 56.400 -0.054 0.000 0.851 96 E CB -0.004 29.682 29.700 -0.023 0.000 0.795 96 E HN 0.542 nan 8.360 nan 0.000 0.492 97 S N 0.147 115.674 115.700 -0.288 0.000 2.421 97 S HA 0.079 4.546 4.470 -0.003 0.000 0.224 97 S C 0.173 174.215 174.600 -0.930 0.000 1.035 97 S CA 0.528 58.340 58.200 -0.646 0.000 0.953 97 S CB 0.180 62.859 63.200 -0.867 0.000 0.810 97 S HN 0.067 nan 8.310 nan 0.000 0.497 98 F N 2.131 121.889 119.950 -0.320 0.000 2.460 98 F HA 0.402 4.927 4.527 -0.003 0.000 0.341 98 F C 0.014 175.701 175.800 -0.189 0.000 1.130 98 F CA -1.673 56.149 58.000 -0.296 0.000 0.962 98 F CB 0.467 39.171 39.000 -0.494 0.000 1.171 98 F HN -0.126 nan 8.300 nan 0.000 0.436 99 N N 4.160 122.873 118.700 0.021 0.000 2.394 99 N HA 0.034 4.772 4.740 -0.003 0.000 0.288 99 N C -1.048 174.495 175.510 0.055 0.000 1.272 99 N CA 0.308 53.371 53.050 0.022 0.000 1.004 99 N CB -0.054 38.438 38.487 0.010 0.000 1.393 99 N HN 0.383 nan 8.380 nan 0.000 0.488 100 I N 3.856 124.467 120.570 0.069 0.000 2.359 100 I HA 0.121 4.289 4.170 -0.003 0.000 0.284 100 I C 0.565 176.729 176.117 0.078 0.000 1.018 100 I CA -0.196 61.161 61.300 0.095 0.000 1.173 100 I CB 1.159 39.254 38.000 0.157 0.000 1.326 100 I HN 0.707 nan 8.210 nan 0.000 0.462 101 Q N 2.887 122.725 119.800 0.063 0.000 2.118 101 Q HA 0.331 4.669 4.340 -0.003 0.000 0.219 101 Q C -0.144 175.885 176.000 0.049 0.000 0.794 101 Q CA -0.213 55.621 55.803 0.050 0.000 1.035 101 Q CB 0.642 29.402 28.738 0.037 0.000 1.177 101 Q HN 0.428 nan 8.270 nan 0.000 0.478 102 N N 0.716 119.452 118.700 0.059 0.000 2.181 102 N HA 0.126 4.864 4.740 -0.003 0.000 0.207 102 N C -0.195 175.352 175.510 0.062 0.000 1.182 102 N CA 0.612 53.696 53.050 0.057 0.000 0.893 102 N CB 2.311 40.833 38.487 0.058 0.000 1.032 102 N HN 0.265 nan 8.380 nan 0.000 0.513 103 V N -1.902 118.055 119.914 0.070 0.000 2.971 103 V HA 0.619 4.737 4.120 -0.003 0.000 0.309 103 V C -0.372 175.757 176.094 0.058 0.000 1.130 103 V CA -0.591 61.746 62.300 0.061 0.000 0.964 103 V CB 1.837 33.705 31.823 0.075 0.000 1.029 103 V HN -0.175 nan 8.190 nan 0.000 0.427 104 T N 3.464 118.039 114.554 0.035 0.000 2.829 104 T HA 0.667 5.015 4.350 -0.003 0.000 0.282 104 T C -0.091 174.621 174.700 0.020 0.000 0.990 104 T CA -0.203 61.915 62.100 0.031 0.000 1.028 104 T CB 1.325 70.202 68.868 0.016 0.000 0.951 104 T HN 1.424 nan 8.240 nan 0.000 0.460 105 V N 0.573 120.506 119.914 0.032 0.000 2.547 105 V HA 1.016 5.134 4.120 -0.003 0.000 0.299 105 V C -0.239 175.853 176.094 -0.004 0.000 1.040 105 V CA -1.029 61.275 62.300 0.007 0.000 0.913 105 V CB 0.946 32.784 31.823 0.026 0.000 0.992 105 V HN 1.086 nan 8.190 nan 0.000 0.449 106 A N 2.852 125.658 122.820 -0.023 0.000 2.572 106 A HA 0.841 5.159 4.320 -0.003 0.000 0.295 106 A C -0.463 177.115 177.584 -0.011 0.000 1.072 106 A CA -0.256 51.771 52.037 -0.016 0.000 0.691 106 A CB 1.889 20.876 19.000 -0.021 0.000 1.291 106 A HN 1.444 nan 8.150 nan 0.000 0.404 107 S N -0.388 115.326 115.700 0.025 0.000 2.525 107 S HA 0.468 4.936 4.470 -0.003 0.000 0.290 107 S C -0.313 174.328 174.600 0.068 0.000 1.152 107 S CA -0.171 58.076 58.200 0.079 0.000 1.072 107 S CB 1.278 64.588 63.200 0.183 0.000 1.027 107 S HN 0.666 nan 8.310 nan 0.000 0.500 108 D N 3.090 123.520 120.400 0.050 0.000 2.463 108 D HA 0.147 4.785 4.640 -0.003 0.000 0.224 108 D C 1.143 177.422 176.300 -0.036 0.000 1.174 108 D CA -0.394 53.596 54.000 -0.016 0.000 0.829 108 D CB -0.347 40.439 40.800 -0.022 0.000 0.993 108 D HN 0.586 nan 8.370 nan 0.000 0.497 109 F N 0.092 120.007 119.950 -0.058 0.000 2.171 109 F HA 0.011 4.535 4.527 -0.004 0.000 0.300 109 F C 2.066 177.804 175.800 -0.103 0.000 1.090 109 F CA 0.779 58.741 58.000 -0.063 0.000 1.293 109 F CB -0.328 38.636 39.000 -0.059 0.000 1.013 109 F HN -0.098 nan 8.300 nan 0.000 0.486 110 R N -0.851 118.732 120.500 -1.528 0.000 2.066 110 R HA -0.142 4.196 4.340 -0.003 0.000 0.232 110 R C 1.234 177.026 176.300 -0.846 0.000 1.131 110 R CA 2.094 57.353 56.100 -1.401 0.000 0.955 110 R CB -0.414 28.944 30.300 -1.569 0.000 0.851 110 R HN 0.458 nan 8.270 nan 0.000 0.432 111 Y N -1.465 118.660 120.300 -0.292 0.000 2.426 111 Y HA 0.338 4.886 4.550 -0.004 0.000 0.249 111 Y C 0.212 176.049 175.900 -0.104 0.000 1.103 111 Y CA -0.291 57.713 58.100 -0.160 0.000 1.256 111 Y CB 0.460 38.838 38.460 -0.136 0.000 1.208 111 Y HN 0.011 nan 8.280 nan 0.000 0.519 112 R N 1.531 122.042 120.500 0.019 0.000 3.333 112 R HA -0.226 4.111 4.340 -0.003 0.000 0.256 112 R C -0.099 176.222 176.300 0.035 0.000 1.010 112 R CA 0.535 56.647 56.100 0.019 0.000 0.680 112 R CB -1.215 29.097 30.300 0.020 0.000 1.102 112 R HN 0.266 nan 8.270 nan 0.000 0.440 113 D N 0.207 120.630 120.400 0.039 0.000 2.310 113 D HA -0.115 4.523 4.640 -0.003 0.000 0.212 113 D C 1.443 177.766 176.300 0.038 0.000 0.965 113 D CA 0.858 54.876 54.000 0.030 0.000 0.879 113 D CB 0.112 40.921 40.800 0.014 0.000 0.921 113 D HN 0.384 nan 8.370 nan 0.000 0.510 114 M N 0.276 119.876 119.600 0.000 0.000 2.700 114 M HA -0.055 4.423 4.480 -0.003 0.000 0.249 114 M C 1.763 178.105 176.300 0.070 0.000 1.082 114 M CA 0.459 55.755 55.300 -0.008 0.000 1.077 114 M CB -0.712 31.838 32.600 -0.084 0.000 1.477 114 M HN 0.129 nan 8.290 nan 0.000 0.529 115 E N 1.009 121.241 120.200 0.053 0.000 2.204 115 E HA -0.187 4.161 4.350 -0.003 0.000 0.195 115 E C 1.398 178.025 176.600 0.045 0.000 0.990 115 E CA 0.999 57.426 56.400 0.044 0.000 0.821 115 E CB 0.177 29.893 29.700 0.027 0.000 0.750 115 E HN 0.471 nan 8.360 nan 0.000 0.477 116 K N -0.590 119.846 120.400 0.060 0.000 2.442 116 K HA -0.118 4.200 4.320 -0.003 0.000 0.198 116 K C 0.834 177.380 176.600 -0.090 0.000 1.042 116 K CA 0.677 56.964 56.287 -0.001 0.000 0.958 116 K CB 0.061 32.562 32.500 0.000 0.000 0.766 116 K HN 0.226 nan 8.250 nan 0.000 0.474 117 Y N -0.074 120.127 120.300 -0.165 0.000 2.457 117 Y HA 0.170 4.717 4.550 -0.004 0.000 0.263 117 Y C 1.314 177.165 175.900 -0.083 0.000 1.164 117 Y CA 0.010 57.948 58.100 -0.269 0.000 1.274 117 Y CB 0.703 38.845 38.460 -0.530 0.000 1.097 117 Y HN 0.177 nan 8.280 nan 0.000 0.523 118 G N 0.524 109.365 108.800 0.068 0.000 2.198 118 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.260 118 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.260 118 G C 0.677 175.641 174.900 0.108 0.000 1.025 118 G CA 0.707 45.849 45.100 0.069 0.000 0.769 118 G HN 0.567 nan 8.290 nan 0.000 0.507 119 V N -2.884 117.110 119.914 0.132 0.000 3.528 119 V HA 0.656 4.773 4.120 -0.003 0.000 0.294 119 V C 0.940 177.076 176.094 0.069 0.000 1.404 119 V CA 0.125 62.498 62.300 0.121 0.000 1.065 119 V CB 0.482 32.417 31.823 0.187 0.000 0.904 119 V HN 0.547 nan 8.190 nan 0.000 0.435 120 L N 2.239 123.494 121.223 0.054 0.000 2.360 120 L HA 0.458 4.796 4.340 -0.003 0.000 0.276 120 L C 0.092 176.979 176.870 0.028 0.000 1.121 120 L CA -0.038 54.824 54.840 0.036 0.000 0.845 120 L CB 0.320 42.397 42.059 0.031 0.000 1.143 120 L HN 0.209 nan 8.230 nan 0.000 0.452 121 I N 5.108 125.693 120.570 0.024 0.000 2.556 121 I HA 0.147 4.315 4.170 -0.003 0.000 0.284 121 I C 1.340 177.467 176.117 0.016 0.000 1.114 121 I CA 0.504 61.815 61.300 0.018 0.000 1.418 121 I CB 0.977 38.987 38.000 0.016 0.000 1.394 121 I HN 0.844 nan 8.210 nan 0.000 0.552 122 G N 5.296 114.104 108.800 0.013 0.000 3.159 122 G HA2 0.183 4.141 3.960 -0.003 0.000 0.232 122 G HA3 0.183 4.141 3.960 -0.003 0.000 0.232 122 G C 0.132 175.038 174.900 0.010 0.000 1.116 122 G CA 0.010 45.117 45.100 0.012 0.000 0.767 122 G HN 0.763 nan 8.290 nan 0.000 0.547 123 E N -1.694 118.512 120.200 0.010 0.000 2.423 123 E HA 0.554 4.902 4.350 -0.003 0.000 0.280 123 E C 0.139 176.745 176.600 0.009 0.000 1.030 123 E CA -0.577 55.828 56.400 0.009 0.000 0.812 123 E CB 1.201 30.905 29.700 0.007 0.000 1.313 123 E HN 0.862 nan 8.360 nan 0.000 0.456 124 G N 0.098 108.903 108.800 0.008 0.000 2.725 124 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.220 124 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.220 124 G C 0.720 175.625 174.900 0.009 0.000 1.357 124 G CA 0.186 45.291 45.100 0.008 0.000 0.866 124 G HN 1.278 nan 8.290 nan 0.000 0.548 125 A N -0.880 121.945 122.820 0.009 0.000 2.070 125 A HA 0.248 4.566 4.320 -0.003 0.000 0.220 125 A C 2.233 179.823 177.584 0.010 0.000 1.159 125 A CA 2.039 54.082 52.037 0.009 0.000 0.656 125 A CB -0.299 18.706 19.000 0.009 0.000 0.800 125 A HN 1.095 nan 8.150 nan 0.000 0.453 126 L N -0.760 120.469 121.223 0.010 0.000 2.700 126 L HA 0.139 4.476 4.340 -0.003 0.000 0.234 126 L C 0.817 177.694 176.870 0.013 0.000 1.156 126 L CA -0.300 54.547 54.840 0.011 0.000 0.946 126 L CB -0.233 41.832 42.059 0.010 0.000 1.216 126 L HN 0.266 nan 8.230 nan 0.000 0.493 127 K N 1.186 121.594 120.400 0.013 0.000 2.511 127 K HA 0.137 4.455 4.320 -0.003 0.000 0.280 127 K C 1.171 177.781 176.600 0.016 0.000 1.008 127 K CA 1.169 57.465 56.287 0.014 0.000 1.050 127 K CB 0.348 32.855 32.500 0.013 0.000 0.889 127 K HN 0.252 nan 8.250 nan 0.000 0.484 128 G N 3.372 112.183 108.800 0.018 0.000 2.232 128 G HA2 -0.236 3.721 3.960 -0.003 0.000 0.226 128 G HA3 -0.236 3.721 3.960 -0.003 0.000 0.226 128 G C 0.187 175.101 174.900 0.024 0.000 0.996 128 G CA 0.213 45.326 45.100 0.022 0.000 0.626 128 G HN 0.745 nan 8.290 nan 0.000 0.509 129 I N -0.927 119.656 120.570 0.020 0.000 3.076 129 I HA 0.818 4.986 4.170 -0.003 0.000 0.313 129 I C 0.448 176.576 176.117 0.018 0.000 1.053 129 I CA -1.702 59.610 61.300 0.019 0.000 1.048 129 I CB 1.242 39.250 38.000 0.014 0.000 1.264 129 I HN -0.036 nan 8.210 nan 0.000 0.498 130 L N 2.651 123.883 121.223 0.015 0.000 2.350 130 L HA 0.595 4.933 4.340 -0.003 0.000 0.275 130 L C 0.658 177.539 176.870 0.019 0.000 1.099 130 L CA -0.605 54.247 54.840 0.020 0.000 0.808 130 L CB 1.223 43.290 42.059 0.014 0.000 1.149 130 L HN 0.832 nan 8.230 nan 0.000 0.442 131 A N 3.611 126.448 122.820 0.029 0.000 2.313 131 A HA 0.328 4.646 4.320 -0.003 0.000 0.261 131 A C 0.170 177.763 177.584 0.015 0.000 1.090 131 A CA -0.385 51.664 52.037 0.020 0.000 0.807 131 A CB 0.306 19.319 19.000 0.022 0.000 1.055 131 A HN 0.816 nan 8.150 nan 0.000 0.492 132 R N 0.131 120.630 120.500 -0.002 0.000 2.267 132 R HA 0.503 4.841 4.340 -0.003 0.000 0.319 132 R C -0.312 175.962 176.300 -0.043 0.000 1.067 132 R CA 0.599 56.691 56.100 -0.014 0.000 0.936 132 R CB 0.249 30.541 30.300 -0.013 0.000 1.006 132 R HN 0.931 nan 8.270 nan 0.000 0.452 133 A N 3.163 125.947 122.820 -0.060 0.000 2.602 133 A HA 0.644 4.962 4.320 -0.003 0.000 0.290 133 A C -1.622 175.829 177.584 -0.222 0.000 1.114 133 A CA -0.638 51.289 52.037 -0.183 0.000 0.683 133 A CB 1.979 20.840 19.000 -0.231 0.000 1.281 133 A HN 0.422 nan 8.150 nan 0.000 0.416 134 V N 0.316 119.983 119.914 -0.411 0.000 2.686 134 V HA 0.660 4.778 4.120 -0.003 0.000 0.306 134 V C -1.519 174.307 176.094 -0.447 0.000 1.065 134 V CA -0.271 61.879 62.300 -0.251 0.000 0.894 134 V CB 1.427 33.251 31.823 0.002 0.000 1.004 134 V HN 0.715 nan 8.190 nan 0.000 0.424 135 F N 4.084 124.082 119.950 0.081 0.000 2.551 135 F HA 0.710 5.235 4.527 -0.003 0.000 0.316 135 F C -0.067 175.835 175.800 0.170 0.000 1.089 135 F CA -0.722 57.359 58.000 0.136 0.000 0.915 135 F CB 1.996 41.094 39.000 0.164 0.000 1.186 135 F HN 0.202 nan 8.300 nan 0.000 0.456 136 I N 4.711 125.521 120.570 0.399 0.000 2.447 136 I HA 0.393 4.561 4.170 -0.003 0.000 0.287 136 I C -1.102 175.151 176.117 0.227 0.000 1.023 136 I CA -0.696 60.765 61.300 0.268 0.000 1.083 136 I CB 1.644 39.783 38.000 0.233 0.000 1.245 136 I HN 0.294 nan 8.210 nan 0.000 0.434 137 I N 4.893 125.560 120.570 0.162 0.000 2.404 137 I HA 0.261 4.429 4.170 -0.003 0.000 0.293 137 I C -0.142 176.025 176.117 0.083 0.000 0.992 137 I CA -0.647 60.726 61.300 0.122 0.000 1.149 137 I CB 1.293 39.359 38.000 0.109 0.000 1.315 137 I HN 0.552 nan 8.210 nan 0.000 0.446 138 D N 5.541 125.983 120.400 0.069 0.000 2.398 138 D HA 0.151 4.789 4.640 -0.003 0.000 0.247 138 D C 0.654 176.977 176.300 0.038 0.000 1.227 138 D CA -0.423 53.608 54.000 0.050 0.000 0.980 138 D CB 0.992 41.819 40.800 0.044 0.000 1.106 138 D HN 0.379 nan 8.370 nan 0.000 0.493 139 K N -0.849 119.569 120.400 0.029 0.000 2.360 139 K HA -0.123 4.195 4.320 -0.003 0.000 0.201 139 K C 0.885 177.496 176.600 0.018 0.000 1.046 139 K CA 1.054 57.354 56.287 0.022 0.000 0.945 139 K CB -0.037 32.474 32.500 0.018 0.000 0.750 139 K HN 0.379 nan 8.250 nan 0.000 0.464 140 E N -0.507 119.704 120.200 0.018 0.000 2.489 140 E HA 0.048 4.396 4.350 -0.003 0.000 0.193 140 E C 0.750 177.357 176.600 0.011 0.000 1.057 140 E CA 0.372 56.780 56.400 0.013 0.000 0.866 140 E CB 0.472 30.179 29.700 0.012 0.000 0.916 140 E HN 0.392 nan 8.360 nan 0.000 0.500 141 G N 0.824 109.634 108.800 0.017 0.000 2.147 141 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.244 141 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.244 141 G C 0.016 174.923 174.900 0.011 0.000 1.005 141 G CA 0.127 45.236 45.100 0.016 0.000 0.713 141 G HN 0.025 nan 8.290 nan 0.000 0.515 142 K N 0.028 120.440 120.400 0.020 0.000 2.123 142 K HA 0.609 4.927 4.320 -0.003 0.000 0.259 142 K C 0.469 177.094 176.600 0.041 0.000 0.960 142 K CA -0.879 55.417 56.287 0.016 0.000 0.872 142 K CB 2.180 34.690 32.500 0.016 0.000 1.079 142 K HN 0.078 nan 8.250 nan 0.000 0.440 143 V N 2.357 122.292 119.914 0.035 0.000 2.479 143 V HA 0.064 4.182 4.120 -0.003 0.000 0.281 143 V C 1.110 177.262 176.094 0.098 0.000 1.031 143 V CA 0.273 62.623 62.300 0.083 0.000 1.038 143 V CB 0.600 32.462 31.823 0.064 0.000 0.981 143 V HN 0.923 nan 8.190 nan 0.000 0.478 144 A N 4.863 127.767 122.820 0.140 0.000 2.343 144 A HA 0.405 4.723 4.320 -0.003 0.000 0.223 144 A C 0.126 177.848 177.584 0.229 0.000 1.214 144 A CA 0.178 52.301 52.037 0.144 0.000 0.900 144 A CB 0.310 19.383 19.000 0.121 0.000 0.942 144 A HN 0.808 nan 8.150 nan 0.000 0.507 145 Y N -1.556 118.793 120.300 0.081 0.000 2.521 145 Y HA 0.504 5.052 4.550 -0.003 0.000 0.328 145 Y C -1.950 173.984 175.900 0.057 0.000 1.151 145 Y CA -1.078 57.057 58.100 0.059 0.000 1.054 145 Y CB 1.489 39.977 38.460 0.047 0.000 1.338 145 Y HN -0.064 nan 8.280 nan 0.000 0.453 146 V N 5.931 125.389 119.914 -0.761 0.000 2.733 146 V HA 0.481 4.598 4.120 -0.003 0.000 0.306 146 V C -1.259 174.292 176.094 -0.905 0.000 1.084 146 V CA -0.687 61.204 62.300 -0.682 0.000 0.905 146 V CB 1.920 33.575 31.823 -0.281 0.000 1.010 146 V HN 0.729 nan 8.190 nan 0.000 0.424 147 Q N 3.831 123.168 119.800 -0.771 0.000 2.295 147 Q HA 0.585 4.923 4.340 -0.003 0.000 0.259 147 Q C -2.169 173.614 176.000 -0.362 0.000 0.966 147 Q CA -0.713 54.809 55.803 -0.469 0.000 0.763 147 Q CB 2.236 30.821 28.738 -0.255 0.000 1.283 147 Q HN 0.689 nan 8.270 nan 0.000 0.445 148 L N 4.907 125.976 121.223 -0.257 0.000 2.280 148 L HA 0.421 4.759 4.340 -0.003 0.000 0.287 148 L C -1.139 175.669 176.870 -0.103 0.000 1.023 148 L CA -0.435 54.296 54.840 -0.181 0.000 0.819 148 L CB 1.639 43.604 42.059 -0.157 0.000 1.212 148 L HN 0.447 nan 8.230 nan 0.000 0.420 149 V N 8.852 128.716 119.914 -0.083 0.000 2.450 149 V HA 0.098 4.216 4.120 -0.003 0.000 0.281 149 V C -1.318 174.756 176.094 -0.033 0.000 1.019 149 V CA -0.680 61.588 62.300 -0.054 0.000 1.062 149 V CB 0.480 32.273 31.823 -0.050 0.000 0.979 149 V HN 0.779 nan 8.190 nan 0.000 0.477 150 P HA -0.110 nan 4.420 nan 0.000 0.217 150 P C 0.391 177.688 177.300 -0.006 0.000 1.148 150 P CA 1.229 64.326 63.100 -0.005 0.000 0.828 150 P CB 0.268 31.972 31.700 0.006 0.000 0.783 151 E N -0.882 119.313 120.200 -0.009 0.000 2.141 151 E HA 0.151 4.499 4.350 -0.003 0.000 0.259 151 E C 0.816 177.411 176.600 -0.008 0.000 0.883 151 E CA -0.470 55.927 56.400 -0.006 0.000 0.744 151 E CB 0.928 30.626 29.700 -0.004 0.000 1.150 151 E HN 0.099 nan 8.360 nan 0.000 0.420 152 I N 2.526 123.093 120.570 -0.005 0.000 2.399 152 I HA -0.294 3.874 4.170 -0.003 0.000 0.254 152 I C 1.881 177.997 176.117 -0.001 0.000 1.146 152 I CA 1.731 63.029 61.300 -0.004 0.000 1.412 152 I CB 0.313 38.313 38.000 -0.000 0.000 1.076 152 I HN 0.403 nan 8.210 nan 0.000 0.432 153 T N -2.684 111.871 114.554 0.002 0.000 3.148 153 T HA 0.098 4.446 4.350 -0.003 0.000 0.253 153 T C 0.605 175.310 174.700 0.007 0.000 1.134 153 T CA -0.020 62.083 62.100 0.006 0.000 1.051 153 T CB -0.300 68.573 68.868 0.008 0.000 0.959 153 T HN 0.401 nan 8.240 nan 0.000 0.525 154 E N 0.940 121.140 120.200 0.000 0.000 2.232 154 E HA 0.416 4.764 4.350 -0.003 0.000 0.264 154 E C -0.521 176.072 176.600 -0.012 0.000 0.973 154 E CA -0.911 55.487 56.400 -0.002 0.000 0.849 154 E CB 1.324 31.019 29.700 -0.009 0.000 1.198 154 E HN 0.474 nan 8.360 nan 0.000 0.407 155 E N 1.898 122.089 120.200 -0.014 0.000 2.374 155 E HA 0.180 4.528 4.350 -0.003 0.000 0.260 155 E C -2.018 174.475 176.600 -0.177 0.000 1.101 155 E CA -1.545 54.822 56.400 -0.055 0.000 0.907 155 E CB 0.289 30.004 29.700 0.026 0.000 1.014 155 E HN 0.287 nan 8.360 nan 0.000 0.427 156 P HA 0.104 nan 4.420 nan 0.000 0.284 156 P C -0.870 176.120 177.300 -0.516 0.000 1.292 156 P CA -0.622 62.284 63.100 -0.324 0.000 0.800 156 P CB 0.615 32.197 31.700 -0.195 0.000 1.188 157 N N 0.309 118.846 118.700 -0.271 0.000 2.415 157 N HA 0.089 4.827 4.740 -0.003 0.000 0.246 157 N C 0.881 176.290 175.510 -0.168 0.000 1.078 157 N CA -0.014 52.928 53.050 -0.179 0.000 0.942 157 N CB 0.064 38.530 38.487 -0.034 0.000 1.140 157 N HN 0.357 nan 8.380 nan 0.000 0.501 158 Y N 1.208 121.461 120.300 -0.077 0.000 2.133 158 Y HA -0.130 4.418 4.550 -0.002 0.000 0.287 158 Y C 1.901 177.751 175.900 -0.083 0.000 1.134 158 Y CA 0.997 58.995 58.100 -0.170 0.000 1.133 158 Y CB -0.076 38.187 38.460 -0.327 0.000 0.987 158 Y HN 0.409 nan 8.280 nan 0.000 0.502 159 D N 0.402 120.864 120.400 0.104 0.000 2.116 159 D HA -0.222 4.416 4.640 -0.003 0.000 0.193 159 D C 1.822 178.129 176.300 0.012 0.000 0.998 159 D CA 1.897 55.922 54.000 0.043 0.000 0.836 159 D CB -0.446 40.372 40.800 0.030 0.000 0.951 159 D HN 0.684 nan 8.370 nan 0.000 0.449 160 E N 0.818 121.024 120.200 0.010 0.000 2.265 160 E HA -0.097 4.251 4.350 -0.003 0.000 0.196 160 E C 2.112 178.604 176.600 -0.181 0.000 0.996 160 E CA 0.638 57.018 56.400 -0.033 0.000 0.832 160 E CB -0.163 29.563 29.700 0.043 0.000 0.756 160 E HN 0.106 nan 8.360 nan 0.000 0.491 161 V N 1.254 121.094 119.914 -0.123 0.000 2.346 161 V HA -0.186 3.932 4.120 -0.003 0.000 0.244 161 V C 2.390 178.408 176.094 -0.125 0.000 1.037 161 V CA 1.271 63.440 62.300 -0.220 0.000 1.029 161 V CB -0.012 31.889 31.823 0.129 0.000 0.663 161 V HN 0.205 nan 8.190 nan 0.000 0.454 162 V N 0.955 120.865 119.914 -0.008 0.000 2.515 162 V HA -0.187 3.931 4.120 -0.003 0.000 0.250 162 V C 2.209 178.283 176.094 -0.032 0.000 1.058 162 V CA 1.790 64.094 62.300 0.006 0.000 1.064 162 V CB -0.889 30.951 31.823 0.029 0.000 0.675 162 V HN 0.571 nan 8.190 nan 0.000 0.461 163 N N 0.421 119.088 118.700 -0.055 0.000 2.270 163 N HA -0.121 4.617 4.740 -0.003 0.000 0.181 163 N C 1.832 177.300 175.510 -0.070 0.000 1.016 163 N CA 0.998 54.019 53.050 -0.049 0.000 0.870 163 N CB -0.189 38.275 38.487 -0.039 0.000 0.979 163 N HN 0.388 nan 8.380 nan 0.000 0.431 164 K N 1.321 121.637 120.400 -0.140 0.000 2.116 164 K HA 0.047 4.365 4.320 -0.003 0.000 0.203 164 K C 1.788 178.337 176.600 -0.085 0.000 1.052 164 K CA 0.408 56.608 56.287 -0.146 0.000 0.952 164 K CB -0.625 31.673 32.500 -0.337 0.000 0.729 164 K HN -0.045 nan 8.250 nan 0.000 0.446 165 V N 0.935 120.800 119.914 -0.082 0.000 2.490 165 V HA -0.228 3.890 4.120 -0.003 0.000 0.250 165 V C 1.623 177.710 176.094 -0.011 0.000 1.061 165 V CA 1.848 64.130 62.300 -0.028 0.000 1.064 165 V CB -0.275 31.543 31.823 -0.009 0.000 0.670 165 V HN 0.349 nan 8.190 nan 0.000 0.461 166 K N -0.265 120.126 120.400 -0.015 0.000 2.057 166 K HA -0.157 4.161 4.320 -0.003 0.000 0.206 166 K C 2.041 178.640 176.600 -0.002 0.000 1.050 166 K CA 1.831 58.115 56.287 -0.005 0.000 0.935 166 K CB -0.216 32.280 32.500 -0.006 0.000 0.715 166 K HN 0.593 nan 8.250 nan 0.000 0.439 167 E N 0.743 120.939 120.200 -0.006 0.000 2.209 167 E HA -0.114 4.234 4.350 -0.003 0.000 0.196 167 E C 0.679 177.284 176.600 0.008 0.000 0.993 167 E CA 0.593 56.994 56.400 0.001 0.000 0.819 167 E CB -0.047 29.654 29.700 0.002 0.000 0.745 167 E HN 0.205 nan 8.360 nan 0.000 0.477 168 L N 0.000 121.228 121.223 0.009 0.000 2.949 168 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 168 L CA 0.000 54.849 54.840 0.016 0.000 0.813 168 L CB 0.000 42.073 42.059 0.023 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502