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_B 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 3.961 3.960 0.001 0.000 0.244 -2 G C 0.000 174.904 174.900 0.006 0.000 0.946 -2 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 A N 3.902 126.724 122.820 0.004 0.000 2.493 2 A HA 0.850 5.171 4.320 0.001 0.000 0.300 2 A C -0.660 176.933 177.584 0.016 0.000 1.152 2 A CA -0.718 51.326 52.037 0.012 0.000 0.643 2 A CB 1.204 20.208 19.000 0.007 0.000 1.316 2 A HN 0.833 nan 8.150 nan 0.000 0.469 3 R N -0.263 120.246 120.500 0.015 0.000 2.362 3 R HA 0.244 4.585 4.340 0.001 0.000 0.227 3 R C -0.122 176.187 176.300 0.015 0.000 0.905 3 R CA 0.983 57.093 56.100 0.018 0.000 1.067 3 R CB 0.551 30.859 30.300 0.014 0.000 1.078 3 R HN 0.850 nan 8.270 nan 0.000 0.516 4 T N -2.294 112.266 114.554 0.010 0.000 2.894 4 T HA 0.570 4.920 4.350 0.001 0.000 0.309 4 T C -0.371 174.331 174.700 0.003 0.000 1.208 4 T CA -0.779 61.326 62.100 0.008 0.000 1.016 4 T CB 1.964 70.836 68.868 0.006 0.000 1.192 4 T HN -0.071 nan 8.240 nan 0.000 0.491 5 V N -0.263 119.653 119.914 0.003 0.000 3.156 5 V HA 0.794 4.915 4.120 0.001 0.000 0.310 5 V C -1.192 174.902 176.094 -0.000 0.000 1.234 5 V CA -1.299 61.000 62.300 -0.002 0.000 1.065 5 V CB 2.031 33.851 31.823 -0.005 0.000 1.088 5 V HN 0.998 nan 8.190 nan 0.000 0.451 6 N N 0.862 119.560 118.700 -0.003 0.000 2.370 6 N HA 0.716 5.457 4.740 0.001 0.000 0.303 6 N C -1.578 173.932 175.510 -0.000 0.000 1.103 6 N CA -0.304 52.746 53.050 -0.001 0.000 0.848 6 N CB 2.336 40.822 38.487 -0.001 0.000 1.235 6 N HN 0.784 nan 8.380 nan 0.000 0.496 7 L N 1.691 122.915 121.223 0.002 0.000 2.377 7 L HA 0.328 4.669 4.340 0.001 0.000 0.270 7 L C -0.104 176.768 176.870 0.004 0.000 0.991 7 L CA -0.256 54.586 54.840 0.003 0.000 0.851 7 L CB 0.295 42.357 42.059 0.005 0.000 1.218 7 L HN 0.559 nan 8.230 nan 0.000 0.420 8 K N 4.448 124.850 120.400 0.003 0.000 3.077 8 K HA -0.217 4.104 4.320 0.001 0.000 0.264 8 K C 0.969 177.570 176.600 0.003 0.000 1.008 8 K CA 0.732 57.021 56.287 0.004 0.000 0.740 8 K CB -1.732 30.771 32.500 0.005 0.000 1.273 8 K HN 1.300 nan 8.250 nan 0.000 0.477 9 G N -0.765 108.036 108.800 0.002 0.000 2.225 9 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 9 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 9 G C -0.154 174.748 174.900 0.002 0.000 0.988 9 G CA 0.226 45.327 45.100 0.002 0.000 0.625 9 G HN 0.370 nan 8.290 nan 0.000 0.527 10 N N 2.272 120.974 118.700 0.003 0.000 2.421 10 N HA 0.458 5.199 4.740 0.001 0.000 0.285 10 N C -2.603 172.909 175.510 0.003 0.000 1.027 10 N CA -1.237 51.815 53.050 0.003 0.000 0.918 10 N CB 1.999 40.489 38.487 0.004 0.000 1.152 10 N HN 0.192 nan 8.380 nan 0.000 0.485 11 P HA 0.050 nan 4.420 nan 0.000 0.268 11 P C -0.628 176.675 177.300 0.005 0.000 1.205 11 P CA -0.033 63.069 63.100 0.004 0.000 0.771 11 P CB 0.895 32.597 31.700 0.004 0.000 0.858 12 V N 3.260 123.177 119.914 0.006 0.000 2.525 12 V HA 0.259 4.380 4.120 0.001 0.000 0.299 12 V C 0.602 176.701 176.094 0.009 0.000 1.034 12 V CA -0.535 61.770 62.300 0.008 0.000 0.863 12 V CB 1.850 33.678 31.823 0.008 0.000 0.999 12 V HN 0.682 nan 8.190 nan 0.000 0.423 13 T N 3.886 118.446 114.554 0.010 0.000 2.910 13 T HA 0.756 5.107 4.350 0.001 0.000 0.293 13 T C -0.332 174.378 174.700 0.016 0.000 1.015 13 T CA -0.492 61.615 62.100 0.012 0.000 1.094 13 T CB 1.063 69.937 68.868 0.011 0.000 0.968 13 T HN 0.351 nan 8.240 nan 0.000 0.521 14 L N 1.943 123.177 121.223 0.019 0.000 2.344 14 L HA 0.567 4.908 4.340 0.001 0.000 0.272 14 L C 0.037 176.922 176.870 0.025 0.000 1.035 14 L CA -1.569 53.287 54.840 0.026 0.000 0.807 14 L CB 1.741 43.821 42.059 0.035 0.000 1.237 14 L HN 0.458 nan 8.230 nan 0.000 0.442 15 V N 1.122 121.053 119.914 0.028 0.000 2.583 15 V HA 0.291 4.411 4.120 0.001 0.000 0.287 15 V C 0.949 177.058 176.094 0.025 0.000 1.051 15 V CA -0.283 62.032 62.300 0.024 0.000 1.010 15 V CB 1.121 32.959 31.823 0.024 0.000 0.988 15 V HN 0.908 nan 8.190 nan 0.000 0.478 16 G N 5.155 113.964 108.800 0.016 0.000 2.653 16 G HA2 0.455 4.416 3.960 0.001 0.000 0.265 16 G HA3 0.455 4.416 3.960 0.001 0.000 0.265 16 G C -2.346 172.555 174.900 0.002 0.000 1.237 16 G CA -0.793 44.313 45.100 0.010 0.000 0.946 16 G HN 0.636 nan 8.290 nan 0.000 0.522 17 P HA 0.223 nan 4.420 nan 0.000 0.279 17 P C -0.697 176.599 177.300 -0.006 0.000 1.252 17 P CA -0.462 62.627 63.100 -0.018 0.000 0.811 17 P CB 1.653 33.329 31.700 -0.040 0.000 1.035 18 E N 1.380 121.582 120.200 0.003 0.000 2.259 18 E HA 0.221 4.572 4.350 0.001 0.000 0.281 18 E C -0.872 175.736 176.600 0.014 0.000 1.037 18 E CA -0.668 55.747 56.400 0.025 0.000 0.854 18 E CB 0.322 30.036 29.700 0.024 0.000 1.051 18 E HN 0.227 nan 8.360 nan 0.000 0.409 19 L N 4.868 126.115 121.223 0.041 0.000 2.326 19 L HA 0.323 4.664 4.340 0.001 0.000 0.278 19 L C -0.276 176.631 176.870 0.061 0.000 1.092 19 L CA 0.303 55.152 54.840 0.016 0.000 0.810 19 L CB 1.060 43.111 42.059 -0.012 0.000 1.153 19 L HN 0.528 nan 8.230 nan 0.000 0.439 20 K N 2.151 122.568 120.400 0.028 0.000 2.328 20 K HA 0.529 4.850 4.320 0.001 0.000 0.246 20 K C -1.107 175.518 176.600 0.043 0.000 0.955 20 K CA -1.112 55.198 56.287 0.038 0.000 0.817 20 K CB 2.146 34.657 32.500 0.019 0.000 1.208 20 K HN 0.194 nan 8.250 nan 0.000 0.432 21 V N 1.860 121.807 119.914 0.054 0.000 2.720 21 V HA 0.027 4.148 4.120 0.001 0.000 0.307 21 V C 1.360 177.478 176.094 0.039 0.000 1.071 21 V CA 2.164 64.501 62.300 0.062 0.000 1.199 21 V CB 0.366 32.230 31.823 0.068 0.000 0.900 21 V HN 1.164 nan 8.190 nan 0.000 0.494 22 G N 3.776 112.599 108.800 0.038 0.000 2.254 22 G HA2 -0.179 3.782 3.960 0.001 0.000 0.225 22 G HA3 -0.179 3.782 3.960 0.001 0.000 0.225 22 G C -0.022 174.879 174.900 0.002 0.000 1.003 22 G CA 0.032 45.145 45.100 0.020 0.000 0.622 22 G HN 0.662 nan 8.290 nan 0.000 0.507 23 D N 1.059 121.455 120.400 -0.008 0.000 2.362 23 D HA 0.442 5.083 4.640 0.001 0.000 0.242 23 D C 1.084 177.352 176.300 -0.053 0.000 1.132 23 D CA -0.160 53.817 54.000 -0.039 0.000 0.907 23 D CB 0.490 41.251 40.800 -0.065 0.000 1.195 23 D HN 0.361 nan 8.370 nan 0.000 0.429 24 R N 0.408 120.867 120.500 -0.069 0.000 2.537 24 R HA 0.379 4.719 4.340 0.001 0.000 0.280 24 R C -0.153 176.069 176.300 -0.130 0.000 1.058 24 R CA -0.349 55.708 56.100 -0.072 0.000 1.057 24 R CB 0.581 30.841 30.300 -0.067 0.000 0.973 24 R HN 0.383 nan 8.270 nan 0.000 0.438 25 A N 5.948 128.704 122.820 -0.106 0.000 2.347 25 A HA 0.303 4.623 4.320 0.001 0.000 0.287 25 A C -2.079 175.407 177.584 -0.164 0.000 1.199 25 A CA -1.526 50.410 52.037 -0.167 0.000 0.851 25 A CB 0.084 19.089 19.000 0.007 0.000 1.118 25 A HN 0.422 nan 8.150 nan 0.000 0.525 26 P HA 0.114 nan 4.420 nan 0.000 0.269 26 P C -0.233 177.086 177.300 0.033 0.000 1.209 26 P CA 0.041 63.037 63.100 -0.173 0.000 0.776 26 P CB 0.532 32.066 31.700 -0.276 0.000 0.876 27 E N 0.708 120.914 120.200 0.009 0.000 2.331 27 E HA 0.479 4.830 4.350 0.001 0.000 0.272 27 E C -0.497 176.122 176.600 0.032 0.000 1.036 27 E CA -0.551 55.863 56.400 0.024 0.000 0.864 27 E CB 0.865 30.553 29.700 -0.021 0.000 1.035 27 E HN 0.371 nan 8.360 nan 0.000 0.408 28 A N 2.726 125.560 122.820 0.024 0.000 2.335 28 A HA 0.376 4.697 4.320 0.001 0.000 0.304 28 A C -0.609 176.963 177.584 -0.021 0.000 1.118 28 A CA -0.706 51.330 52.037 -0.000 0.000 0.757 28 A CB 1.022 20.006 19.000 -0.027 0.000 1.188 28 A HN 0.381 nan 8.150 nan 0.000 0.460 29 V N 4.474 124.372 119.914 -0.026 0.000 2.356 29 V HA 0.363 4.484 4.120 0.001 0.000 0.258 29 V C 0.533 176.672 176.094 0.075 0.000 1.065 29 V CA -0.106 62.195 62.300 0.002 0.000 0.935 29 V CB 0.158 31.934 31.823 -0.077 0.000 1.061 29 V HN 0.830 nan 8.190 nan 0.000 0.484 30 V N 3.816 123.747 119.914 0.028 0.000 3.093 30 V HA 0.792 4.913 4.120 0.001 0.000 0.320 30 V C -0.263 175.841 176.094 0.016 0.000 1.093 30 V CA -0.791 61.517 62.300 0.013 0.000 1.016 30 V CB 2.172 33.989 31.823 -0.010 0.000 1.096 30 V HN 0.323 nan 8.190 nan 0.000 0.452 31 V N 1.911 121.837 119.914 0.020 0.000 2.448 31 V HA 0.547 4.668 4.120 0.001 0.000 0.295 31 V C 0.615 176.725 176.094 0.026 0.000 1.025 31 V CA 0.190 62.513 62.300 0.038 0.000 0.859 31 V CB 1.392 33.275 31.823 0.101 0.000 0.988 31 V HN 1.255 nan 8.190 nan 0.000 0.431 32 T N 1.230 115.791 114.554 0.012 0.000 2.788 32 T HA 0.263 4.614 4.350 0.001 0.000 0.280 32 T C 1.176 175.866 174.700 -0.018 0.000 0.984 32 T CA -0.364 61.738 62.100 0.003 0.000 0.972 32 T CB 0.743 69.617 68.868 0.011 0.000 1.039 32 T HN 0.781 nan 8.240 nan 0.000 0.530 33 K N 0.227 120.621 120.400 -0.009 0.000 2.360 33 K HA -0.141 4.180 4.320 0.001 0.000 0.201 33 K C 0.754 177.343 176.600 -0.019 0.000 1.046 33 K CA 1.601 57.876 56.287 -0.021 0.000 0.940 33 K CB -0.440 32.074 32.500 0.024 0.000 0.748 33 K HN 0.722 nan 8.250 nan 0.000 0.465 34 D N 1.405 121.804 120.400 -0.001 0.000 2.342 34 D HA 0.015 4.656 4.640 0.001 0.000 0.221 34 D C 0.680 176.986 176.300 0.010 0.000 1.101 34 D CA -0.202 53.807 54.000 0.014 0.000 0.837 34 D CB -0.242 40.572 40.800 0.022 0.000 0.938 34 D HN 0.351 nan 8.370 nan 0.000 0.508 35 L N -1.681 119.532 121.223 -0.017 0.000 4.496 35 L HA -0.231 4.110 4.340 0.001 0.000 0.419 35 L C -0.153 176.729 176.870 0.021 0.000 1.139 35 L CA 0.594 55.429 54.840 -0.007 0.000 0.975 35 L CB -1.544 40.523 42.059 0.013 0.000 2.099 35 L HN 0.200 nan 8.230 nan 0.000 0.818 36 Q N 0.956 120.768 119.800 0.019 0.000 2.227 36 Q HA 0.459 4.800 4.340 0.001 0.000 0.245 36 Q C 0.335 176.350 176.000 0.024 0.000 0.926 36 Q CA -0.029 55.788 55.803 0.023 0.000 0.895 36 Q CB 1.383 30.133 28.738 0.020 0.000 1.230 36 Q HN 0.264 nan 8.270 nan 0.000 0.450 37 E N 1.107 121.324 120.200 0.028 0.000 2.248 37 E HA 0.409 4.760 4.350 0.001 0.000 0.272 37 E C -0.568 176.044 176.600 0.020 0.000 1.008 37 E CA -0.559 55.859 56.400 0.031 0.000 0.856 37 E CB 1.291 31.020 29.700 0.050 0.000 1.120 37 E HN 0.377 nan 8.360 nan 0.000 0.397 38 K N 0.345 120.754 120.400 0.015 0.000 2.508 38 K HA 0.505 4.826 4.320 0.001 0.000 0.260 38 K C -1.227 175.372 176.600 -0.002 0.000 0.949 38 K CA -0.767 55.523 56.287 0.005 0.000 0.834 38 K CB 1.204 33.706 32.500 0.003 0.000 1.365 38 K HN 0.212 nan 8.250 nan 0.000 0.437 39 I N 3.024 123.589 120.570 -0.008 0.000 2.339 39 I HA 0.321 4.491 4.170 0.001 0.000 0.290 39 I C -0.060 176.048 176.117 -0.015 0.000 0.994 39 I CA -0.875 60.416 61.300 -0.015 0.000 1.191 39 I CB 1.124 39.114 38.000 -0.018 0.000 1.343 39 I HN 0.690 nan 8.210 nan 0.000 0.458 40 V N 2.820 122.721 119.914 -0.022 0.000 2.769 40 V HA 1.086 5.207 4.120 0.001 0.000 0.312 40 V C 0.269 176.364 176.094 0.001 0.000 1.058 40 V CA -0.166 62.119 62.300 -0.026 0.000 0.952 40 V CB 1.178 32.961 31.823 -0.067 0.000 1.019 40 V HN 1.136 nan 8.190 nan 0.000 0.445 41 G N 0.965 109.781 108.800 0.027 0.000 2.631 41 G HA2 0.472 4.433 3.960 0.001 0.000 0.504 41 G HA3 0.472 4.433 3.960 0.001 0.000 0.504 41 G C 0.570 175.494 174.900 0.040 0.000 1.306 41 G CA -0.063 45.087 45.100 0.084 0.000 0.897 41 G HN 3.076 nan 8.290 nan 0.000 0.520 42 G N -1.242 107.575 108.800 0.028 0.000 2.752 42 G HA2 0.409 4.370 3.960 0.001 0.000 0.234 42 G HA3 0.409 4.370 3.960 0.001 0.000 0.234 42 G C 0.537 175.443 174.900 0.009 0.000 1.367 42 G CA 1.077 46.179 45.100 0.004 0.000 0.879 42 G HN 2.649 nan 8.290 nan 0.000 0.563 43 A N 0.102 122.923 122.820 0.002 0.000 2.301 43 A HA 0.748 5.069 4.320 0.001 0.000 0.298 43 A C 0.417 178.004 177.584 0.005 0.000 1.185 43 A CA 0.293 52.334 52.037 0.006 0.000 0.830 43 A CB 0.753 19.754 19.000 0.002 0.000 1.112 43 A HN 0.768 nan 8.150 nan 0.000 0.508 44 K N 0.835 121.240 120.400 0.009 0.000 2.444 44 K HA 0.289 4.609 4.320 0.001 0.000 0.252 44 K C -0.679 175.926 176.600 0.008 0.000 0.993 44 K CA -0.539 55.752 56.287 0.007 0.000 0.847 44 K CB 1.724 34.229 32.500 0.008 0.000 1.340 44 K HN 0.733 nan 8.250 nan 0.000 0.446 45 D N -0.469 119.935 120.400 0.007 0.000 2.358 45 D HA -0.018 4.623 4.640 0.001 0.000 0.241 45 D C 0.318 176.624 176.300 0.009 0.000 1.094 45 D CA -0.041 53.964 54.000 0.007 0.000 0.907 45 D CB -0.183 40.620 40.800 0.006 0.000 0.893 45 D HN 0.168 nan 8.370 nan 0.000 0.528 46 V N -4.222 115.698 119.914 0.010 0.000 3.159 46 V HA 0.551 4.672 4.120 0.001 0.000 0.308 46 V C -0.131 175.972 176.094 0.014 0.000 1.190 46 V CA -1.404 60.903 62.300 0.011 0.000 1.037 46 V CB 1.779 33.607 31.823 0.009 0.000 1.060 46 V HN -0.171 nan 8.190 nan 0.000 0.437 47 V N 2.304 122.227 119.914 0.015 0.000 2.614 47 V HA 0.355 4.476 4.120 0.001 0.000 0.291 47 V C 0.191 176.295 176.094 0.017 0.000 1.049 47 V CA 0.023 62.334 62.300 0.020 0.000 1.038 47 V CB 0.996 32.830 31.823 0.017 0.000 0.980 47 V HN 1.011 nan 8.190 nan 0.000 0.481 48 Q N 2.909 122.725 119.800 0.026 0.000 2.309 48 Q HA 0.660 5.000 4.340 0.001 0.000 0.264 48 Q C -1.356 174.659 176.000 0.025 0.000 1.008 48 Q CA -0.695 55.120 55.803 0.020 0.000 0.853 48 Q CB 2.657 31.410 28.738 0.025 0.000 1.314 48 Q HN 0.534 nan 8.270 nan 0.000 0.448 49 V N 4.072 123.981 119.914 -0.008 0.000 2.376 49 V HA 0.426 4.547 4.120 0.001 0.000 0.287 49 V C -0.573 175.487 176.094 -0.057 0.000 1.015 49 V CA -0.475 61.806 62.300 -0.032 0.000 0.834 49 V CB 1.205 32.969 31.823 -0.099 0.000 1.001 49 V HN 0.662 nan 8.190 nan 0.000 0.428 50 I N 6.320 126.888 120.570 -0.004 0.000 2.330 50 I HA 0.491 4.662 4.170 0.001 0.000 0.289 50 I C -0.527 175.580 176.117 -0.016 0.000 1.001 50 I CA -0.292 60.986 61.300 -0.036 0.000 1.193 50 I CB 1.521 39.469 38.000 -0.085 0.000 1.345 50 I HN 0.429 nan 8.210 nan 0.000 0.461 51 I N 5.929 126.437 120.570 -0.103 0.000 2.355 51 I HA 0.269 4.440 4.170 0.001 0.000 0.288 51 I C 0.338 176.423 176.117 -0.053 0.000 0.999 51 I CA -0.412 60.817 61.300 -0.118 0.000 1.163 51 I CB 1.756 39.607 38.000 -0.248 0.000 1.316 51 I HN 0.541 nan 8.210 nan 0.000 0.454 52 T N 4.071 118.621 114.554 -0.006 0.000 2.829 52 T HA 0.765 5.116 4.350 0.001 0.000 0.282 52 T C -0.295 174.404 174.700 -0.002 0.000 0.990 52 T CA -0.675 61.425 62.100 0.001 0.000 1.028 52 T CB 1.699 70.596 68.868 0.049 0.000 0.951 52 T HN 0.424 nan 8.240 nan 0.000 0.460 53 V N 0.246 120.153 119.914 -0.012 0.000 3.007 53 V HA 0.649 4.770 4.120 0.001 0.000 0.311 53 V C -2.302 173.783 176.094 -0.015 0.000 1.120 53 V CA -2.516 59.777 62.300 -0.012 0.000 0.980 53 V CB 1.889 33.697 31.823 -0.025 0.000 1.033 53 V HN 0.543 nan 8.190 nan 0.000 0.429 54 P HA 0.014 nan 4.420 nan 0.000 0.216 54 P C 0.556 177.848 177.300 -0.013 0.000 1.153 54 P CA 1.459 64.557 63.100 -0.004 0.000 0.848 54 P CB 0.370 32.071 31.700 0.002 0.000 0.787 55 S N -2.116 113.568 115.700 -0.028 0.000 2.570 55 S HA 0.263 4.734 4.470 0.001 0.000 0.286 55 S C 0.326 174.879 174.600 -0.078 0.000 1.143 55 S CA -0.642 57.533 58.200 -0.041 0.000 0.921 55 S CB 0.121 63.314 63.200 -0.012 0.000 1.108 55 S HN -0.133 nan 8.310 nan 0.000 0.456 56 L N 2.501 123.633 121.223 -0.151 0.000 2.456 56 L HA 0.088 4.429 4.340 0.001 0.000 0.224 56 L C 0.942 177.767 176.870 -0.076 0.000 1.148 56 L CA 0.681 55.338 54.840 -0.305 0.000 0.825 56 L CB -0.144 41.532 42.059 -0.638 0.000 0.937 56 L HN 0.619 nan 8.230 nan 0.000 0.450 57 D N 0.081 120.487 120.400 0.009 0.000 2.336 57 D HA 0.035 4.675 4.640 0.001 0.000 0.228 57 D C 0.712 177.057 176.300 0.074 0.000 1.120 57 D CA 0.316 54.369 54.000 0.088 0.000 0.839 57 D CB 0.273 41.117 40.800 0.073 0.000 0.932 57 D HN 0.288 nan 8.370 nan 0.000 0.509 58 T N -3.353 111.230 114.554 0.048 0.000 2.863 58 T HA 0.394 4.745 4.350 0.001 0.000 0.285 58 T C -2.098 172.632 174.700 0.050 0.000 1.009 58 T CA -1.999 60.127 62.100 0.043 0.000 0.989 58 T CB 2.762 71.643 68.868 0.022 0.000 1.004 58 T HN -0.367 nan 8.240 nan 0.000 0.455 59 P HA -0.188 nan 4.420 nan 0.000 0.216 59 P C 1.783 179.103 177.300 0.033 0.000 1.167 59 P CA 0.925 64.052 63.100 0.044 0.000 0.914 59 P CB -0.144 31.578 31.700 0.036 0.000 0.793 60 V N -0.646 119.285 119.914 0.028 0.000 2.287 60 V HA -0.307 3.814 4.120 0.001 0.000 0.248 60 V C 2.593 178.708 176.094 0.035 0.000 1.053 60 V CA 2.259 64.577 62.300 0.029 0.000 1.027 60 V CB -1.665 30.172 31.823 0.024 0.000 0.646 60 V HN 0.224 nan 8.190 nan 0.000 0.447 61 C N -0.202 119.110 119.300 0.019 0.000 2.425 61 C HA -0.170 4.291 4.460 0.001 0.000 0.277 61 C C 2.745 177.731 174.990 -0.007 0.000 1.280 61 C CA 1.271 60.289 59.018 -0.000 0.000 1.744 61 C CB -0.992 26.723 27.740 -0.042 0.000 1.989 61 C HN 0.721 nan 8.230 nan 0.000 0.491 62 E N 0.846 121.057 120.200 0.018 0.000 2.031 62 E HA -0.204 4.146 4.350 0.001 0.000 0.193 62 E C 1.984 178.610 176.600 0.043 0.000 0.994 62 E CA 1.836 58.294 56.400 0.096 0.000 0.800 62 E CB -0.148 29.630 29.700 0.130 0.000 0.752 62 E HN 0.571 nan 8.360 nan 0.000 0.447 63 T N 0.836 115.394 114.554 0.006 0.000 2.684 63 T HA -0.212 4.138 4.350 0.001 0.000 0.267 63 T C 1.713 176.424 174.700 0.018 0.000 1.036 63 T CA 1.568 63.658 62.100 -0.017 0.000 1.148 63 T CB -0.297 68.570 68.868 -0.001 0.000 0.863 63 T HN 0.331 nan 8.240 nan 0.000 0.436 64 E N 0.354 120.612 120.200 0.096 0.000 2.051 64 E HA -0.170 4.181 4.350 0.001 0.000 0.192 64 E C 2.173 178.911 176.600 0.229 0.000 0.991 64 E CA 1.531 58.055 56.400 0.206 0.000 0.799 64 E CB -0.102 29.744 29.700 0.242 0.000 0.748 64 E HN 0.407 nan 8.360 nan 0.000 0.449 65 T N 1.012 115.681 114.554 0.193 0.000 2.746 65 T HA -0.137 4.214 4.350 0.001 0.000 0.267 65 T C 1.735 176.552 174.700 0.195 0.000 1.039 65 T CA 1.470 63.705 62.100 0.226 0.000 1.142 65 T CB -0.133 68.827 68.868 0.153 0.000 0.866 65 T HN 0.178 nan 8.240 nan 0.000 0.444 66 K N 0.758 121.222 120.400 0.107 0.000 2.063 66 K HA -0.124 4.197 4.320 0.001 0.000 0.208 66 K C 2.384 178.960 176.600 -0.039 0.000 1.048 66 K CA 1.213 57.505 56.287 0.008 0.000 0.928 66 K CB -0.122 32.313 32.500 -0.108 0.000 0.713 66 K HN 0.087 nan 8.250 nan 0.000 0.442 67 K N 0.975 121.302 120.400 -0.122 0.000 1.985 67 K HA -0.103 4.218 4.320 0.001 0.000 0.210 67 K C 1.725 178.175 176.600 -0.249 0.000 1.047 67 K CA 1.570 57.657 56.287 -0.334 0.000 0.932 67 K CB -0.512 31.537 32.500 -0.753 0.000 0.716 67 K HN 0.048 nan 8.250 nan 0.000 0.439 68 F N 0.713 120.634 119.950 -0.048 0.000 2.216 68 F HA -0.164 4.364 4.527 0.002 0.000 0.300 68 F C 2.139 177.945 175.800 0.011 0.000 1.085 68 F CA 1.325 59.339 58.000 0.023 0.000 1.326 68 F CB -0.368 38.688 39.000 0.094 0.000 1.027 68 F HN 0.276 nan 8.300 nan 0.000 0.497 69 N N 0.458 119.275 118.700 0.195 0.000 2.223 69 N HA -0.234 4.506 4.740 0.001 0.000 0.185 69 N C 1.723 177.275 175.510 0.070 0.000 1.016 69 N CA 1.566 54.691 53.050 0.126 0.000 0.863 69 N CB -0.178 38.377 38.487 0.114 0.000 0.983 69 N HN 0.443 nan 8.380 nan 0.000 0.429 70 E N -0.614 119.600 120.200 0.024 0.000 2.140 70 E HA -0.045 4.306 4.350 0.001 0.000 0.191 70 E C 1.490 178.085 176.600 -0.009 0.000 0.973 70 E CA 0.516 56.910 56.400 -0.009 0.000 0.829 70 E CB 0.082 29.750 29.700 -0.054 0.000 0.781 70 E HN 0.292 nan 8.360 nan 0.000 0.466 71 I N 1.148 121.709 120.570 -0.016 0.000 2.439 71 I HA -0.149 4.022 4.170 0.001 0.000 0.251 71 I C 2.008 178.161 176.117 0.060 0.000 1.139 71 I CA 0.939 62.239 61.300 -0.001 0.000 1.438 71 I CB -0.648 37.328 38.000 -0.040 0.000 1.085 71 I HN 0.308 nan 8.210 nan 0.000 0.427 72 M N 0.381 120.044 119.600 0.104 0.000 2.502 72 M HA 0.213 4.694 4.480 0.001 0.000 0.243 72 M C 1.086 177.420 176.300 0.057 0.000 1.130 72 M CA -0.175 55.182 55.300 0.094 0.000 1.055 72 M CB -0.967 31.704 32.600 0.118 0.000 1.457 72 M HN 0.045 nan 8.290 nan 0.000 0.488 73 A N 0.526 123.375 122.820 0.047 0.000 2.567 73 A HA 0.390 4.711 4.320 0.001 0.000 0.240 73 A C 1.545 179.144 177.584 0.025 0.000 1.053 73 A CA 1.041 53.098 52.037 0.033 0.000 0.755 73 A CB -0.532 18.483 19.000 0.025 0.000 0.978 73 A HN 0.856 nan 8.150 nan 0.000 0.507 74 G N 1.302 110.115 108.800 0.022 0.000 2.267 74 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 74 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 74 G C 0.510 175.420 174.900 0.017 0.000 0.998 74 G CA 0.612 45.722 45.100 0.017 0.000 0.620 74 G HN 1.084 nan 8.290 nan 0.000 0.529 75 M N 1.873 121.486 119.600 0.021 0.000 2.246 75 M HA 0.396 4.877 4.480 0.001 0.000 0.350 75 M C 0.242 176.552 176.300 0.017 0.000 1.406 75 M CA 0.463 55.775 55.300 0.020 0.000 1.089 75 M CB 0.232 32.848 32.600 0.025 0.000 1.782 75 M HN 0.326 nan 8.290 nan 0.000 0.457 76 E N 2.381 122.589 120.200 0.014 0.000 2.212 76 E HA 0.522 4.873 4.350 0.001 0.000 0.270 76 E C 0.511 177.117 176.600 0.011 0.000 0.956 76 E CA 0.111 56.519 56.400 0.012 0.000 0.825 76 E CB 1.548 31.254 29.700 0.011 0.000 1.167 76 E HN 0.981 nan 8.360 nan 0.000 0.400 77 G N 0.666 109.472 108.800 0.010 0.000 2.141 77 G HA2 -0.219 3.742 3.960 0.001 0.000 0.231 77 G HA3 -0.219 3.742 3.960 0.001 0.000 0.231 77 G C -0.366 174.540 174.900 0.010 0.000 0.984 77 G CA 0.136 45.242 45.100 0.010 0.000 0.660 77 G HN 0.460 nan 8.290 nan 0.000 0.525 78 V N 0.140 120.060 119.914 0.010 0.000 2.808 78 V HA 0.698 4.818 4.120 0.001 0.000 0.308 78 V C -1.734 174.363 176.094 0.006 0.000 1.099 78 V CA -0.922 61.383 62.300 0.008 0.000 0.920 78 V CB 2.187 34.015 31.823 0.007 0.000 1.014 78 V HN 0.136 nan 8.190 nan 0.000 0.425 79 D N 4.538 124.939 120.400 0.002 0.000 2.308 79 D HA 0.540 5.181 4.640 0.001 0.000 0.242 79 D C -0.640 175.652 176.300 -0.014 0.000 1.059 79 D CA 0.044 54.044 54.000 -0.001 0.000 0.830 79 D CB 2.114 42.914 40.800 -0.001 0.000 1.161 79 D HN 0.376 nan 8.370 nan 0.000 0.494 80 V N 2.360 122.264 119.914 -0.018 0.000 2.417 80 V HA 0.499 4.620 4.120 0.001 0.000 0.291 80 V C 0.163 176.232 176.094 -0.042 0.000 1.024 80 V CA -0.401 61.871 62.300 -0.046 0.000 0.861 80 V CB 1.834 33.629 31.823 -0.046 0.000 0.985 80 V HN 0.501 nan 8.190 nan 0.000 0.436 81 T N 3.980 118.495 114.554 -0.065 0.000 2.879 81 T HA 0.497 4.848 4.350 0.001 0.000 0.290 81 T C -0.483 174.172 174.700 -0.075 0.000 0.993 81 T CA -0.436 61.631 62.100 -0.054 0.000 0.975 81 T CB 1.770 70.607 68.868 -0.052 0.000 0.981 81 T HN 0.303 nan 8.240 nan 0.000 0.439 82 V N 4.162 124.044 119.914 -0.053 0.000 2.383 82 V HA 0.458 4.579 4.120 0.001 0.000 0.275 82 V C -0.042 176.018 176.094 -0.058 0.000 1.036 82 V CA -0.546 61.718 62.300 -0.060 0.000 0.889 82 V CB 1.256 33.057 31.823 -0.037 0.000 0.985 82 V HN 0.712 nan 8.190 nan 0.000 0.459 83 V N 4.783 124.659 119.914 -0.064 0.000 2.628 83 V HA 0.856 4.976 4.120 0.001 0.000 0.306 83 V C 0.094 176.160 176.094 -0.046 0.000 1.045 83 V CA -0.176 62.090 62.300 -0.058 0.000 0.905 83 V CB 1.974 33.748 31.823 -0.082 0.000 0.997 83 V HN 1.031 nan 8.190 nan 0.000 0.436 84 S N 4.014 119.695 115.700 -0.032 0.000 2.688 84 S HA 0.553 5.024 4.470 0.001 0.000 0.275 84 S C -0.093 174.513 174.600 0.009 0.000 1.175 84 S CA -0.832 57.356 58.200 -0.021 0.000 0.818 84 S CB 1.752 64.926 63.200 -0.044 0.000 1.157 84 S HN 0.319 nan 8.310 nan 0.000 0.482 85 M N 1.410 121.022 119.600 0.020 0.000 2.495 85 M HA 0.284 4.765 4.480 0.001 0.000 0.237 85 M C -0.338 175.991 176.300 0.049 0.000 1.131 85 M CA 0.073 55.405 55.300 0.054 0.000 1.032 85 M CB -1.412 31.219 32.600 0.051 0.000 1.513 85 M HN 0.605 nan 8.290 nan 0.000 0.488 86 D N 1.412 121.819 120.400 0.011 0.000 2.423 86 D HA 0.107 4.747 4.640 0.001 0.000 0.238 86 D C 0.328 176.603 176.300 -0.041 0.000 1.142 86 D CA 0.240 54.233 54.000 -0.013 0.000 0.884 86 D CB 1.519 42.302 40.800 -0.029 0.000 1.199 86 D HN 0.159 nan 8.370 nan 0.000 0.438 87 L N 2.670 123.830 121.223 -0.105 0.000 2.452 87 L HA 0.053 4.394 4.340 0.001 0.000 0.267 87 L C -1.157 175.548 176.870 -0.275 0.000 1.188 87 L CA -1.467 53.197 54.840 -0.294 0.000 0.821 87 L CB 0.395 42.298 42.059 -0.261 0.000 1.102 87 L HN 0.152 nan 8.230 nan 0.000 0.470 88 P HA -0.184 nan 4.420 nan 0.000 0.217 88 P C 1.157 178.245 177.300 -0.353 0.000 1.148 88 P CA 1.465 64.323 63.100 -0.404 0.000 0.828 88 P CB 0.111 31.492 31.700 -0.532 0.000 0.783 89 F N -0.210 119.704 119.950 -0.061 0.000 2.171 89 F HA -0.087 4.440 4.527 0.001 0.000 0.300 89 F C 2.433 178.230 175.800 -0.004 0.000 1.090 89 F CA 1.106 59.085 58.000 -0.035 0.000 1.293 89 F CB -1.735 37.229 39.000 -0.060 0.000 1.013 89 F HN -0.096 nan 8.300 nan 0.000 0.486 90 A N -0.255 122.646 122.820 0.134 0.000 1.929 90 A HA -0.160 4.161 4.320 0.001 0.000 0.216 90 A C 2.180 179.839 177.584 0.125 0.000 1.176 90 A CA 1.203 53.308 52.037 0.114 0.000 0.628 90 A CB -0.679 18.365 19.000 0.072 0.000 0.816 90 A HN 0.431 nan 8.150 nan 0.000 0.444 91 Q N -0.520 119.322 119.800 0.070 0.000 2.119 91 Q HA -0.176 4.165 4.340 0.001 0.000 0.201 91 Q C 2.119 178.215 176.000 0.161 0.000 0.972 91 Q CA 1.566 57.428 55.803 0.099 0.000 0.847 91 Q CB -0.194 28.556 28.738 0.020 0.000 0.903 91 Q HN 0.734 nan 8.270 nan 0.000 0.433 92 K N 1.364 121.827 120.400 0.105 0.000 2.057 92 K HA -0.194 4.127 4.320 0.001 0.000 0.207 92 K C 2.171 178.841 176.600 0.116 0.000 1.049 92 K CA 1.166 57.516 56.287 0.104 0.000 0.931 92 K CB -0.037 32.518 32.500 0.093 0.000 0.714 92 K HN -0.017 nan 8.250 nan 0.000 0.440 93 R N -0.306 120.269 120.500 0.126 0.000 2.096 93 R HA -0.172 4.169 4.340 0.001 0.000 0.235 93 R C 2.179 178.533 176.300 0.091 0.000 1.127 93 R CA 1.616 57.768 56.100 0.088 0.000 0.968 93 R CB -0.405 29.950 30.300 0.092 0.000 0.861 93 R HN 0.274 nan 8.270 nan 0.000 0.440 94 F N 0.580 120.563 119.950 0.055 0.000 2.102 94 F HA -0.223 4.305 4.527 0.001 0.000 0.298 94 F C 2.013 177.895 175.800 0.138 0.000 1.105 94 F CA 1.544 59.627 58.000 0.137 0.000 1.239 94 F CB -0.363 38.750 39.000 0.188 0.000 0.991 94 F HN 0.069 nan 8.300 nan 0.000 0.474 95 C N 0.579 120.009 119.300 0.216 0.000 2.456 95 C HA -0.063 4.398 4.460 0.001 0.000 0.279 95 C C 2.430 177.403 174.990 -0.028 0.000 1.427 95 C CA 0.846 59.928 59.018 0.105 0.000 1.778 95 C CB -1.410 26.427 27.740 0.160 0.000 1.842 95 C HN 0.531 nan 8.230 nan 0.000 0.531 96 E N 0.418 120.575 120.200 -0.072 0.000 2.190 96 E HA -0.065 4.286 4.350 0.001 0.000 0.191 96 E C 2.163 178.621 176.600 -0.236 0.000 0.978 96 E CA 0.834 57.170 56.400 -0.108 0.000 0.839 96 E CB -0.058 29.600 29.700 -0.071 0.000 0.787 96 E HN 0.521 nan 8.360 nan 0.000 0.473 97 S N 0.293 115.734 115.700 -0.432 0.000 2.395 97 S HA 0.026 4.497 4.470 0.001 0.000 0.225 97 S C 0.316 174.321 174.600 -0.991 0.000 1.027 97 S CA 0.820 58.539 58.200 -0.801 0.000 0.965 97 S CB 0.057 62.535 63.200 -1.203 0.000 0.812 97 S HN 0.071 nan 8.310 nan 0.000 0.482 98 F N 1.217 120.982 119.950 -0.309 0.000 2.532 98 F HA 0.421 4.949 4.527 0.001 0.000 0.321 98 F C 0.089 175.781 175.800 -0.180 0.000 1.089 98 F CA -1.433 56.394 58.000 -0.287 0.000 0.926 98 F CB 0.812 39.522 39.000 -0.484 0.000 1.168 98 F HN -0.194 nan 8.300 nan 0.000 0.459 99 N N 3.091 121.830 118.700 0.065 0.000 2.549 99 N HA 0.154 4.895 4.740 0.001 0.000 0.267 99 N C -1.208 174.340 175.510 0.064 0.000 1.182 99 N CA 0.110 53.185 53.050 0.041 0.000 1.019 99 N CB -0.096 38.407 38.487 0.028 0.000 1.380 99 N HN 0.373 nan 8.380 nan 0.000 0.505 100 I N 3.072 123.690 120.570 0.081 0.000 2.328 100 I HA 0.173 4.344 4.170 0.001 0.000 0.287 100 I C 0.456 176.626 176.117 0.087 0.000 1.012 100 I CA 0.056 61.423 61.300 0.111 0.000 1.195 100 I CB 1.215 39.330 38.000 0.192 0.000 1.350 100 I HN 0.627 nan 8.210 nan 0.000 0.464 101 Q N 3.318 123.160 119.800 0.070 0.000 2.081 101 Q HA 0.230 4.571 4.340 0.001 0.000 0.220 101 Q C 0.614 176.645 176.000 0.050 0.000 0.775 101 Q CA -0.056 55.780 55.803 0.055 0.000 0.983 101 Q CB 1.007 29.769 28.738 0.040 0.000 1.188 101 Q HN 0.556 nan 8.270 nan 0.000 0.458 102 N N 0.513 119.249 118.700 0.059 0.000 2.220 102 N HA 0.071 4.812 4.740 0.001 0.000 0.195 102 N C 0.175 175.719 175.510 0.057 0.000 1.123 102 N CA 0.531 53.613 53.050 0.054 0.000 0.874 102 N CB 1.927 40.448 38.487 0.056 0.000 0.995 102 N HN 0.078 nan 8.380 nan 0.000 0.498 103 V N -2.314 117.640 119.914 0.066 0.000 3.114 103 V HA 0.603 4.724 4.120 0.001 0.000 0.308 103 V C -0.427 175.701 176.094 0.057 0.000 1.168 103 V CA -0.683 61.651 62.300 0.056 0.000 1.015 103 V CB 1.800 33.664 31.823 0.069 0.000 1.050 103 V HN -0.189 nan 8.190 nan 0.000 0.433 104 T N 2.912 117.486 114.554 0.034 0.000 2.794 104 T HA 0.650 5.001 4.350 0.001 0.000 0.280 104 T C -0.100 174.616 174.700 0.027 0.000 0.987 104 T CA -0.256 61.865 62.100 0.034 0.000 0.993 104 T CB 1.264 70.143 68.868 0.017 0.000 0.939 104 T HN 1.390 nan 8.240 nan 0.000 0.449 105 V N 0.854 120.794 119.914 0.043 0.000 2.539 105 V HA 0.992 5.113 4.120 0.001 0.000 0.292 105 V C -0.108 175.991 176.094 0.008 0.000 1.045 105 V CA -0.948 61.366 62.300 0.022 0.000 0.945 105 V CB 0.766 32.616 31.823 0.046 0.000 0.993 105 V HN 1.086 nan 8.190 nan 0.000 0.464 106 A N 3.068 125.882 122.820 -0.010 0.000 2.539 106 A HA 0.839 5.160 4.320 0.001 0.000 0.296 106 A C -0.448 177.136 177.584 -0.000 0.000 1.073 106 A CA -0.303 51.731 52.037 -0.005 0.000 0.700 106 A CB 1.927 20.920 19.000 -0.011 0.000 1.296 106 A HN 1.394 nan 8.150 nan 0.000 0.405 107 S N -0.423 115.297 115.700 0.032 0.000 2.475 107 S HA 0.474 4.945 4.470 0.001 0.000 0.298 107 S C -0.408 174.241 174.600 0.083 0.000 1.119 107 S CA -0.223 58.028 58.200 0.085 0.000 1.085 107 S CB 1.315 64.618 63.200 0.172 0.000 1.028 107 S HN 0.654 nan 8.310 nan 0.000 0.489 108 D N 3.118 123.556 120.400 0.064 0.000 2.424 108 D HA 0.153 4.793 4.640 0.001 0.000 0.220 108 D C 1.176 177.464 176.300 -0.021 0.000 1.150 108 D CA -0.366 53.635 54.000 0.002 0.000 0.831 108 D CB -0.303 40.496 40.800 -0.002 0.000 0.981 108 D HN 0.597 nan 8.370 nan 0.000 0.500 109 F N 0.055 119.973 119.950 -0.054 0.000 2.171 109 F HA 0.004 4.531 4.527 0.001 0.000 0.300 109 F C 2.059 177.798 175.800 -0.101 0.000 1.090 109 F CA 0.772 58.735 58.000 -0.062 0.000 1.293 109 F CB -0.302 38.659 39.000 -0.066 0.000 1.013 109 F HN -0.107 nan 8.300 nan 0.000 0.486 110 R N -0.879 118.721 120.500 -1.501 0.000 2.066 110 R HA -0.132 4.209 4.340 0.001 0.000 0.232 110 R C 1.249 177.027 176.300 -0.870 0.000 1.131 110 R CA 2.046 57.305 56.100 -1.401 0.000 0.955 110 R CB -0.407 28.977 30.300 -1.525 0.000 0.851 110 R HN 0.456 nan 8.270 nan 0.000 0.432 111 Y N -1.450 118.676 120.300 -0.290 0.000 2.426 111 Y HA 0.339 4.890 4.550 0.001 0.000 0.249 111 Y C 0.214 176.055 175.900 -0.098 0.000 1.103 111 Y CA -0.296 57.710 58.100 -0.157 0.000 1.256 111 Y CB 0.490 38.872 38.460 -0.129 0.000 1.208 111 Y HN 0.001 nan 8.280 nan 0.000 0.519 112 R N 1.550 122.064 120.500 0.025 0.000 3.333 112 R HA -0.222 4.119 4.340 0.001 0.000 0.256 112 R C -0.149 176.180 176.300 0.049 0.000 1.010 112 R CA 0.523 56.640 56.100 0.028 0.000 0.680 112 R CB -1.203 29.112 30.300 0.025 0.000 1.102 112 R HN 0.281 nan 8.270 nan 0.000 0.440 113 D N 0.186 120.621 120.400 0.057 0.000 2.312 113 D HA -0.105 4.536 4.640 0.001 0.000 0.211 113 D C 1.471 177.813 176.300 0.070 0.000 0.964 113 D CA 0.785 54.815 54.000 0.050 0.000 0.877 113 D CB 0.123 40.943 40.800 0.034 0.000 0.924 113 D HN 0.378 nan 8.370 nan 0.000 0.515 114 M N 0.308 119.931 119.600 0.039 0.000 2.632 114 M HA -0.062 4.419 4.480 0.001 0.000 0.256 114 M C 1.795 178.156 176.300 0.102 0.000 1.080 114 M CA 0.500 55.826 55.300 0.042 0.000 1.084 114 M CB -0.722 31.852 32.600 -0.044 0.000 1.439 114 M HN 0.130 nan 8.290 nan 0.000 0.509 115 E N 0.983 121.226 120.200 0.072 0.000 2.204 115 E HA -0.194 4.157 4.350 0.001 0.000 0.195 115 E C 1.437 178.068 176.600 0.052 0.000 0.990 115 E CA 1.032 57.467 56.400 0.058 0.000 0.821 115 E CB 0.156 29.877 29.700 0.036 0.000 0.750 115 E HN 0.469 nan 8.360 nan 0.000 0.477 116 K N -0.605 119.829 120.400 0.056 0.000 2.442 116 K HA -0.129 4.191 4.320 0.001 0.000 0.198 116 K C 0.902 177.419 176.600 -0.137 0.000 1.042 116 K CA 0.749 57.018 56.287 -0.029 0.000 0.958 116 K CB 0.036 32.512 32.500 -0.041 0.000 0.766 116 K HN 0.246 nan 8.250 nan 0.000 0.474 117 Y N -0.235 119.975 120.300 -0.150 0.000 2.457 117 Y HA 0.158 4.709 4.550 0.001 0.000 0.263 117 Y C 1.344 177.212 175.900 -0.054 0.000 1.164 117 Y CA 0.157 58.106 58.100 -0.251 0.000 1.274 117 Y CB 0.838 38.995 38.460 -0.506 0.000 1.097 117 Y HN 0.176 nan 8.280 nan 0.000 0.523 118 G N 0.514 109.371 108.800 0.096 0.000 2.160 118 G HA2 -0.292 3.669 3.960 0.001 0.000 0.251 118 G HA3 -0.292 3.669 3.960 0.001 0.000 0.251 118 G C 0.685 175.669 174.900 0.140 0.000 1.008 118 G CA 0.685 45.846 45.100 0.101 0.000 0.724 118 G HN 0.584 nan 8.290 nan 0.000 0.514 119 V N -2.747 117.264 119.914 0.162 0.000 3.427 119 V HA 0.676 4.797 4.120 0.001 0.000 0.305 119 V C 0.911 177.056 176.094 0.086 0.000 1.412 119 V CA 0.137 62.523 62.300 0.143 0.000 1.086 119 V CB 0.479 32.425 31.823 0.205 0.000 0.964 119 V HN 0.587 nan 8.190 nan 0.000 0.439 120 L N 2.110 123.375 121.223 0.070 0.000 2.360 120 L HA 0.472 4.813 4.340 0.001 0.000 0.276 120 L C 0.067 176.960 176.870 0.040 0.000 1.121 120 L CA -0.044 54.826 54.840 0.049 0.000 0.845 120 L CB 0.412 42.496 42.059 0.043 0.000 1.143 120 L HN 0.218 nan 8.230 nan 0.000 0.452 121 I N 5.219 125.809 120.570 0.033 0.000 2.533 121 I HA 0.145 4.316 4.170 0.001 0.000 0.284 121 I C 1.370 177.501 176.117 0.023 0.000 1.109 121 I CA 0.498 61.813 61.300 0.026 0.000 1.412 121 I CB 1.044 39.057 38.000 0.022 0.000 1.396 121 I HN 0.852 nan 8.210 nan 0.000 0.543 122 G N 5.437 114.249 108.800 0.020 0.000 3.126 122 G HA2 0.152 4.113 3.960 0.001 0.000 0.224 122 G HA3 0.152 4.113 3.960 0.001 0.000 0.224 122 G C 0.174 175.082 174.900 0.015 0.000 1.142 122 G CA 0.039 45.150 45.100 0.018 0.000 0.759 122 G HN 0.755 nan 8.290 nan 0.000 0.550 123 E N -1.869 118.339 120.200 0.014 0.000 2.423 123 E HA 0.542 4.893 4.350 0.001 0.000 0.280 123 E C 0.162 176.769 176.600 0.012 0.000 1.030 123 E CA -0.569 55.839 56.400 0.012 0.000 0.812 123 E CB 1.103 30.810 29.700 0.010 0.000 1.313 123 E HN 0.838 nan 8.360 nan 0.000 0.456 124 G N 0.211 109.018 108.800 0.011 0.000 2.725 124 G HA2 -0.061 3.900 3.960 0.001 0.000 0.220 124 G HA3 -0.061 3.900 3.960 0.001 0.000 0.220 124 G C 0.789 175.696 174.900 0.011 0.000 1.357 124 G CA 0.276 45.382 45.100 0.010 0.000 0.866 124 G HN 1.306 nan 8.290 nan 0.000 0.548 125 A N -0.891 121.935 122.820 0.011 0.000 1.978 125 A HA 0.167 4.488 4.320 0.001 0.000 0.220 125 A C 2.251 179.843 177.584 0.013 0.000 1.170 125 A CA 2.147 54.190 52.037 0.011 0.000 0.636 125 A CB -0.327 18.679 19.000 0.011 0.000 0.810 125 A HN 1.152 nan 8.150 nan 0.000 0.448 126 L N -0.595 120.635 121.223 0.013 0.000 2.728 126 L HA 0.139 4.480 4.340 0.001 0.000 0.235 126 L C 0.734 177.613 176.870 0.016 0.000 1.197 126 L CA -0.307 54.541 54.840 0.014 0.000 0.992 126 L CB -0.297 41.770 42.059 0.013 0.000 1.263 126 L HN 0.263 nan 8.230 nan 0.000 0.484 127 K N 1.148 121.558 120.400 0.016 0.000 2.484 127 K HA 0.163 4.484 4.320 0.001 0.000 0.280 127 K C 1.183 177.795 176.600 0.020 0.000 1.013 127 K CA 1.077 57.375 56.287 0.018 0.000 1.029 127 K CB 0.374 32.883 32.500 0.016 0.000 0.902 127 K HN 0.277 nan 8.250 nan 0.000 0.481 128 G N 3.376 112.189 108.800 0.023 0.000 2.175 128 G HA2 -0.189 3.772 3.960 0.001 0.000 0.244 128 G HA3 -0.189 3.772 3.960 0.001 0.000 0.244 128 G C -0.008 174.909 174.900 0.029 0.000 0.982 128 G CA -0.014 45.102 45.100 0.027 0.000 0.641 128 G HN 0.476 nan 8.290 nan 0.000 0.527 129 I N 1.050 121.636 120.570 0.026 0.000 2.822 129 I HA 0.539 4.710 4.170 0.001 0.000 0.312 129 I C 0.991 177.123 176.117 0.025 0.000 1.011 129 I CA -1.198 60.117 61.300 0.024 0.000 1.105 129 I CB 1.410 39.422 38.000 0.019 0.000 1.291 129 I HN -0.028 nan 8.210 nan 0.000 0.474 130 L N 2.645 123.882 121.223 0.023 0.000 2.350 130 L HA 0.493 4.834 4.340 0.001 0.000 0.275 130 L C 0.626 177.511 176.870 0.025 0.000 1.099 130 L CA -0.576 54.281 54.840 0.028 0.000 0.808 130 L CB 1.177 43.251 42.059 0.024 0.000 1.149 130 L HN 0.667 nan 8.230 nan 0.000 0.442 131 A N 3.562 126.402 122.820 0.035 0.000 2.296 131 A HA 0.335 4.656 4.320 0.001 0.000 0.264 131 A C 0.143 177.736 177.584 0.015 0.000 1.097 131 A CA -0.392 51.659 52.037 0.023 0.000 0.811 131 A CB 0.323 19.338 19.000 0.026 0.000 1.072 131 A HN 0.817 nan 8.150 nan 0.000 0.495 132 R N 0.217 120.714 120.500 -0.004 0.000 2.216 132 R HA 0.512 4.852 4.340 0.001 0.000 0.332 132 R C -0.365 175.903 176.300 -0.053 0.000 1.056 132 R CA 0.554 56.644 56.100 -0.017 0.000 0.901 132 R CB 0.191 30.480 30.300 -0.018 0.000 1.039 132 R HN 0.928 nan 8.270 nan 0.000 0.456 133 A N 3.245 126.024 122.820 -0.069 0.000 2.602 133 A HA 0.646 4.967 4.320 0.001 0.000 0.290 133 A C -1.610 175.839 177.584 -0.226 0.000 1.114 133 A CA -0.639 51.279 52.037 -0.199 0.000 0.683 133 A CB 2.011 20.854 19.000 -0.262 0.000 1.281 133 A HN 0.421 nan 8.150 nan 0.000 0.416 134 V N 0.259 119.929 119.914 -0.407 0.000 2.760 134 V HA 0.674 4.795 4.120 0.001 0.000 0.309 134 V C -1.539 174.295 176.094 -0.433 0.000 1.077 134 V CA -0.282 61.864 62.300 -0.257 0.000 0.910 134 V CB 1.490 33.283 31.823 -0.050 0.000 1.008 134 V HN 0.711 nan 8.190 nan 0.000 0.424 135 F N 4.076 124.054 119.950 0.047 0.000 2.540 135 F HA 0.691 5.219 4.527 0.002 0.000 0.317 135 F C -0.096 175.776 175.800 0.121 0.000 1.104 135 F CA -0.640 57.428 58.000 0.112 0.000 0.913 135 F CB 1.943 41.021 39.000 0.129 0.000 1.170 135 F HN 0.204 nan 8.300 nan 0.000 0.450 136 I N 4.928 125.713 120.570 0.358 0.000 2.418 136 I HA 0.396 4.566 4.170 0.001 0.000 0.287 136 I C -1.025 175.213 176.117 0.202 0.000 1.008 136 I CA -0.707 60.721 61.300 0.214 0.000 1.104 136 I CB 1.505 39.593 38.000 0.147 0.000 1.264 136 I HN 0.296 nan 8.210 nan 0.000 0.438 137 I N 5.078 125.733 120.570 0.142 0.000 2.378 137 I HA 0.258 4.428 4.170 0.001 0.000 0.291 137 I C -0.094 176.067 176.117 0.073 0.000 0.992 137 I CA -0.684 60.684 61.300 0.112 0.000 1.154 137 I CB 1.150 39.210 38.000 0.101 0.000 1.315 137 I HN 0.548 nan 8.210 nan 0.000 0.448 138 D N 5.721 126.160 120.400 0.064 0.000 2.433 138 D HA 0.157 4.798 4.640 0.001 0.000 0.255 138 D C 0.649 176.969 176.300 0.033 0.000 1.226 138 D CA -0.423 53.603 54.000 0.045 0.000 1.015 138 D CB 1.006 41.832 40.800 0.043 0.000 1.091 138 D HN 0.365 nan 8.370 nan 0.000 0.527 139 K N -0.920 119.495 120.400 0.025 0.000 2.360 139 K HA -0.113 4.208 4.320 0.001 0.000 0.201 139 K C 1.082 177.691 176.600 0.015 0.000 1.046 139 K CA 0.991 57.289 56.287 0.018 0.000 0.945 139 K CB -0.043 32.466 32.500 0.014 0.000 0.750 139 K HN 0.394 nan 8.250 nan 0.000 0.464 140 E N -0.454 119.756 120.200 0.016 0.000 2.502 140 E HA 0.020 4.371 4.350 0.001 0.000 0.194 140 E C 0.735 177.341 176.600 0.009 0.000 1.062 140 E CA 0.426 56.832 56.400 0.011 0.000 0.867 140 E CB 0.435 30.142 29.700 0.012 0.000 0.888 140 E HN 0.411 nan 8.360 nan 0.000 0.510 141 G N 0.868 109.678 108.800 0.015 0.000 2.147 141 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 141 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 141 G C -0.068 174.839 174.900 0.011 0.000 1.005 141 G CA 0.074 45.182 45.100 0.013 0.000 0.713 141 G HN 0.004 nan 8.290 nan 0.000 0.515 142 K N 0.028 120.441 120.400 0.021 0.000 2.156 142 K HA 0.618 4.939 4.320 0.001 0.000 0.254 142 K C 0.457 177.087 176.600 0.050 0.000 0.950 142 K CA -0.913 55.386 56.287 0.021 0.000 0.849 142 K CB 2.201 34.714 32.500 0.021 0.000 1.100 142 K HN 0.079 nan 8.250 nan 0.000 0.434 143 V N 2.467 122.413 119.914 0.052 0.000 2.479 143 V HA 0.043 4.164 4.120 0.001 0.000 0.281 143 V C 1.183 177.349 176.094 0.120 0.000 1.031 143 V CA 0.350 62.716 62.300 0.110 0.000 1.038 143 V CB 0.641 32.530 31.823 0.110 0.000 0.981 143 V HN 0.937 nan 8.190 nan 0.000 0.478 144 A N 4.911 127.826 122.820 0.158 0.000 2.140 144 A HA 0.343 4.664 4.320 0.001 0.000 0.209 144 A C 0.285 178.017 177.584 0.246 0.000 1.181 144 A CA 0.311 52.444 52.037 0.160 0.000 0.824 144 A CB 0.295 19.375 19.000 0.133 0.000 0.879 144 A HN 0.825 nan 8.150 nan 0.000 0.480 145 Y N -0.820 119.539 120.300 0.098 0.000 2.521 145 Y HA 0.456 5.007 4.550 0.001 0.000 0.332 145 Y C -1.470 174.456 175.900 0.043 0.000 1.121 145 Y CA -1.238 56.910 58.100 0.080 0.000 1.037 145 Y CB 1.834 40.327 38.460 0.055 0.000 1.330 145 Y HN 0.380 nan 8.280 nan 0.000 0.452 146 V N 2.972 122.464 119.914 -0.705 0.000 2.760 146 V HA 0.679 4.800 4.120 0.001 0.000 0.309 146 V C -1.513 173.795 176.094 -1.310 0.000 1.077 146 V CA -0.696 61.154 62.300 -0.749 0.000 0.910 146 V CB 1.713 33.334 31.823 -0.337 0.000 1.008 146 V HN 0.900 nan 8.190 nan 0.000 0.424 147 Q N 3.374 122.572 119.800 -1.004 0.000 2.295 147 Q HA 0.596 4.937 4.340 0.001 0.000 0.259 147 Q C -2.218 173.460 176.000 -0.536 0.000 0.966 147 Q CA -0.718 54.596 55.803 -0.815 0.000 0.763 147 Q CB 2.186 30.677 28.738 -0.411 0.000 1.283 147 Q HN 0.972 nan 8.270 nan 0.000 0.445 148 L N 4.947 125.916 121.223 -0.423 0.000 2.280 148 L HA 0.436 4.777 4.340 0.001 0.000 0.287 148 L C -1.176 175.596 176.870 -0.163 0.000 1.023 148 L CA -0.410 54.280 54.840 -0.250 0.000 0.819 148 L CB 1.572 43.530 42.059 -0.168 0.000 1.212 148 L HN 0.448 nan 8.230 nan 0.000 0.420 149 V N 8.875 128.713 119.914 -0.128 0.000 2.485 149 V HA 0.105 4.226 4.120 0.001 0.000 0.287 149 V C -1.293 174.766 176.094 -0.057 0.000 1.022 149 V CA -0.681 61.567 62.300 -0.087 0.000 1.067 149 V CB 0.572 32.349 31.823 -0.076 0.000 0.967 149 V HN 0.779 nan 8.190 nan 0.000 0.479 150 P HA -0.125 nan 4.420 nan 0.000 0.217 150 P C 0.346 177.635 177.300 -0.019 0.000 1.148 150 P CA 1.049 64.134 63.100 -0.025 0.000 0.828 150 P CB 0.320 32.010 31.700 -0.016 0.000 0.783 151 E N -1.042 119.146 120.200 -0.020 0.000 2.185 151 E HA 0.221 4.572 4.350 0.001 0.000 0.261 151 E C 0.697 177.288 176.600 -0.015 0.000 0.879 151 E CA -0.366 56.026 56.400 -0.014 0.000 0.756 151 E CB 0.063 29.757 29.700 -0.010 0.000 1.152 151 E HN -0.094 nan 8.360 nan 0.000 0.416 152 I N 2.410 122.974 120.570 -0.010 0.000 2.315 152 I HA -0.282 3.889 4.170 0.001 0.000 0.251 152 I C 1.762 177.876 176.117 -0.005 0.000 1.125 152 I CA 1.937 63.232 61.300 -0.008 0.000 1.392 152 I CB -0.328 37.671 38.000 -0.001 0.000 1.065 152 I HN 0.673 nan 8.210 nan 0.000 0.424 153 T N -2.258 112.295 114.554 -0.002 0.000 3.160 153 T HA -0.022 4.329 4.350 0.001 0.000 0.257 153 T C 0.577 175.277 174.700 0.001 0.000 1.147 153 T CA -0.061 62.040 62.100 0.002 0.000 1.064 153 T CB -0.293 68.577 68.868 0.004 0.000 0.949 153 T HN 0.430 nan 8.240 nan 0.000 0.526 154 E N 0.817 121.012 120.200 -0.008 0.000 2.222 154 E HA 0.282 4.633 4.350 0.001 0.000 0.272 154 E C -0.748 175.836 176.600 -0.027 0.000 0.982 154 E CA -0.741 55.651 56.400 -0.013 0.000 0.842 154 E CB 1.238 30.926 29.700 -0.020 0.000 1.144 154 E HN 0.406 nan 8.360 nan 0.000 0.397 155 E N 3.120 123.302 120.200 -0.029 0.000 2.374 155 E HA 0.212 4.563 4.350 0.001 0.000 0.260 155 E C -1.988 174.494 176.600 -0.198 0.000 1.101 155 E CA -1.677 54.679 56.400 -0.073 0.000 0.907 155 E CB 0.844 30.554 29.700 0.017 0.000 1.014 155 E HN 0.458 nan 8.360 nan 0.000 0.427 156 P HA -0.004 nan 4.420 nan 0.000 0.279 156 P C -0.757 176.221 177.300 -0.537 0.000 1.282 156 P CA -0.484 62.395 63.100 -0.370 0.000 0.788 156 P CB 0.540 32.075 31.700 -0.274 0.000 1.139 157 N N 0.176 118.708 118.700 -0.281 0.000 2.415 157 N HA 0.041 4.781 4.740 0.001 0.000 0.246 157 N C 0.590 176.004 175.510 -0.160 0.000 1.078 157 N CA 0.010 52.960 53.050 -0.166 0.000 0.942 157 N CB -0.263 38.214 38.487 -0.018 0.000 1.140 157 N HN 0.226 nan 8.380 nan 0.000 0.501 158 Y N 1.665 121.932 120.300 -0.056 0.000 2.242 158 Y HA -0.068 4.483 4.550 0.001 0.000 0.291 158 Y C 1.826 177.709 175.900 -0.029 0.000 1.137 158 Y CA 0.882 58.910 58.100 -0.120 0.000 1.181 158 Y CB 0.171 38.451 38.460 -0.299 0.000 0.989 158 Y HN 0.482 nan 8.280 nan 0.000 0.527 159 D N -0.006 120.470 120.400 0.127 0.000 2.178 159 D HA -0.165 4.476 4.640 0.001 0.000 0.202 159 D C 1.879 178.204 176.300 0.043 0.000 0.974 159 D CA 1.027 55.071 54.000 0.072 0.000 0.841 159 D CB -0.178 40.653 40.800 0.052 0.000 0.953 159 D HN 0.500 nan 8.370 nan 0.000 0.478 160 E N 0.621 120.850 120.200 0.048 0.000 2.110 160 E HA -0.128 4.222 4.350 0.001 0.000 0.193 160 E C 2.069 178.597 176.600 -0.119 0.000 0.988 160 E CA 0.576 56.994 56.400 0.031 0.000 0.804 160 E CB 0.312 30.093 29.700 0.135 0.000 0.745 160 E HN 0.002 nan 8.360 nan 0.000 0.458 161 V N 0.208 120.072 119.914 -0.083 0.000 2.283 161 V HA -0.215 3.905 4.120 0.001 0.000 0.243 161 V C 2.384 178.410 176.094 -0.112 0.000 1.039 161 V CA 1.342 63.526 62.300 -0.194 0.000 1.016 161 V CB -0.307 31.590 31.823 0.123 0.000 0.650 161 V HN 0.184 nan 8.190 nan 0.000 0.449 162 V N 0.900 120.830 119.914 0.027 0.000 2.392 162 V HA -0.251 3.870 4.120 0.001 0.000 0.249 162 V C 2.316 178.398 176.094 -0.020 0.000 1.059 162 V CA 2.087 64.405 62.300 0.030 0.000 1.051 162 V CB -0.920 30.939 31.823 0.061 0.000 0.658 162 V HN 0.574 nan 8.190 nan 0.000 0.455 163 N N 0.253 118.932 118.700 -0.034 0.000 2.244 163 N HA -0.167 4.574 4.740 0.001 0.000 0.183 163 N C 1.870 177.345 175.510 -0.059 0.000 1.016 163 N CA 1.279 54.309 53.050 -0.033 0.000 0.866 163 N CB -0.229 38.248 38.487 -0.017 0.000 0.980 163 N HN 0.399 nan 8.380 nan 0.000 0.430 164 K N 1.217 121.537 120.400 -0.133 0.000 2.103 164 K HA 0.057 4.378 4.320 0.001 0.000 0.204 164 K C 1.820 178.366 176.600 -0.090 0.000 1.052 164 K CA 0.556 56.757 56.287 -0.144 0.000 0.945 164 K CB -0.348 31.940 32.500 -0.353 0.000 0.722 164 K HN -0.127 nan 8.250 nan 0.000 0.443 165 V N 1.445 121.303 119.914 -0.094 0.000 2.332 165 V HA -0.265 3.856 4.120 0.001 0.000 0.248 165 V C 2.126 178.208 176.094 -0.019 0.000 1.055 165 V CA 1.953 64.227 62.300 -0.044 0.000 1.038 165 V CB -0.427 31.379 31.823 -0.028 0.000 0.651 165 V HN 0.338 nan 8.190 nan 0.000 0.450 166 K N 0.404 120.794 120.400 -0.017 0.000 2.063 166 K HA -0.239 4.082 4.320 0.001 0.000 0.208 166 K C 2.106 178.705 176.600 -0.002 0.000 1.048 166 K CA 1.909 58.193 56.287 -0.005 0.000 0.928 166 K CB -0.238 32.260 32.500 -0.003 0.000 0.713 166 K HN 0.797 nan 8.250 nan 0.000 0.442 167 E N 0.692 120.889 120.200 -0.004 0.000 2.418 167 E HA -0.062 4.289 4.350 0.001 0.000 0.197 167 E C 0.666 177.271 176.600 0.008 0.000 1.026 167 E CA 0.285 56.687 56.400 0.004 0.000 0.862 167 E CB 0.017 29.722 29.700 0.007 0.000 0.799 167 E HN 0.166 nan 8.360 nan 0.000 0.518 168 L N 0.000 121.227 121.223 0.006 0.000 2.949 168 L HA 0.000 4.341 4.340 0.001 0.000 0.249 168 L CA 0.000 54.847 54.840 0.012 0.000 0.813 168 L CB 0.000 42.068 42.059 0.015 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502