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 1x1o_1_A DATA FIRST_RESID 10 DATA SEQUENCE WQGGLEEALR AWLREDLGQG DLTSLLVVPE DLEGEAVILA KEGGVLAGLW DATA SEQUENCE VAERVFALAD PRTAFTPLVA EGARVAEGTE VARVRGPLRG ILAGERLALN DATA SEQUENCE LLQRLSGIAT LTRAYVEALA GTKAQILDTR KTTPGLRALE KYAVRVGGGR DATA SEQUENCE NHRYGLFDGI LLKENHVRAA GGVGEAVRRA KARAPHYLKV EVEVRSLEEL DATA SEQUENCE EEALEAGADL ILLDNFPLEA LREAVRRVGG RVPLEASGNM TLERAKAAAE DATA SEQUENCE AGVDYVSVGA LTHSAKALDL SLLVVRP 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 10 W HA 0.000 nan 4.660 nan 0.000 0.303 10 W C 0.000 176.508 176.519 -0.018 0.000 1.175 10 W CA 0.000 57.312 57.345 -0.055 0.000 1.226 10 W CB 0.000 29.437 29.460 -0.039 0.000 1.126 11 Q N 2.951 122.440 119.800 -0.518 0.000 2.002 11 Q HA 0.312 4.653 4.340 0.001 0.000 0.204 11 Q C 0.874 176.871 176.000 -0.006 0.000 0.988 11 Q CA 2.068 57.713 55.803 -0.264 0.000 0.843 11 Q CB -0.084 28.428 28.738 -0.376 0.000 0.908 11 Q HN 0.737 nan 8.270 nan 0.000 0.420 12 G N -2.475 106.442 108.800 0.195 0.000 2.317 12 G HA2 0.347 4.307 3.960 0.001 0.000 0.445 12 G HA3 0.347 4.307 3.960 0.001 0.000 0.445 12 G C 0.274 175.289 174.900 0.191 0.000 1.486 12 G CA -0.188 45.036 45.100 0.207 0.000 0.991 12 G HN 0.943 nan 8.290 nan 0.000 0.660 13 G N -1.076 107.794 108.800 0.117 0.000 2.258 13 G HA2 -0.112 3.848 3.960 0.001 0.000 0.233 13 G HA3 -0.112 3.848 3.960 0.001 0.000 0.233 13 G C 1.568 176.479 174.900 0.018 0.000 1.006 13 G CA 1.064 46.196 45.100 0.054 0.000 0.620 13 G HN 2.045 nan 8.290 nan 0.000 0.511 14 L N 1.514 122.801 121.223 0.106 0.000 2.042 14 L HA 0.169 4.509 4.340 0.001 0.000 0.210 14 L C 2.517 179.276 176.870 -0.186 0.000 1.076 14 L CA 3.235 58.040 54.840 -0.059 0.000 0.749 14 L CB -0.635 41.303 42.059 -0.202 0.000 0.893 14 L HN 0.420 nan 8.230 nan 0.000 0.432 15 E N 0.035 120.168 120.200 -0.110 0.000 2.049 15 E HA -0.271 4.080 4.350 0.001 0.000 0.198 15 E C 2.016 178.515 176.600 -0.169 0.000 1.007 15 E CA 1.909 58.236 56.400 -0.121 0.000 0.809 15 E CB -0.184 29.480 29.700 -0.060 0.000 0.749 15 E HN 0.573 nan 8.360 nan 0.000 0.450 16 E N -0.049 120.058 120.200 -0.154 0.000 2.110 16 E HA -0.076 4.274 4.350 0.001 0.000 0.193 16 E C 1.885 178.295 176.600 -0.317 0.000 0.988 16 E CA 1.319 57.612 56.400 -0.179 0.000 0.804 16 E CB -0.481 29.145 29.700 -0.123 0.000 0.745 16 E HN 0.403 nan 8.360 nan 0.000 0.458 17 A N 0.536 123.083 122.820 -0.455 0.000 1.898 17 A HA -0.116 4.204 4.320 0.001 0.000 0.216 17 A C 2.177 179.028 177.584 -1.222 0.000 1.181 17 A CA 1.028 52.503 52.037 -0.937 0.000 0.620 17 A CB -0.630 17.736 19.000 -1.056 0.000 0.819 17 A HN 0.195 nan 8.150 nan 0.000 0.442 18 L N -1.068 119.718 121.223 -0.728 0.000 2.046 18 L HA -0.198 4.143 4.340 0.001 0.000 0.208 18 L C 2.871 179.592 176.870 -0.248 0.000 1.077 18 L CA 1.463 56.068 54.840 -0.393 0.000 0.747 18 L CB -0.510 41.409 42.059 -0.232 0.000 0.896 18 L HN 0.365 nan 8.230 nan 0.000 0.432 19 R N -0.049 120.307 120.500 -0.241 0.000 2.081 19 R HA -0.136 4.204 4.340 0.001 0.000 0.235 19 R C 2.462 178.685 176.300 -0.129 0.000 1.131 19 R CA 1.367 57.380 56.100 -0.146 0.000 0.960 19 R CB -0.499 29.727 30.300 -0.123 0.000 0.856 19 R HN 0.352 nan 8.270 nan 0.000 0.436 20 A N 0.582 123.273 122.820 -0.216 0.000 1.902 20 A HA -0.157 4.163 4.320 0.001 0.000 0.217 20 A C 1.588 179.181 177.584 0.016 0.000 1.181 20 A CA 1.028 52.983 52.037 -0.136 0.000 0.623 20 A CB -0.643 18.232 19.000 -0.209 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.443 21 W N -0.816 120.458 121.300 -0.044 0.000 2.402 21 W HA 0.001 4.661 4.660 0.001 0.000 0.286 21 W C 1.890 178.371 176.519 -0.063 0.000 1.221 21 W CA 0.688 58.000 57.345 -0.054 0.000 1.257 21 W CB -1.208 28.211 29.460 -0.068 0.000 1.120 21 W HN 0.378 nan 8.180 nan 0.000 0.551 22 L N 0.989 122.284 121.223 0.120 0.000 2.109 22 L HA -0.050 4.291 4.340 0.001 0.000 0.207 22 L C 2.671 179.560 176.870 0.032 0.000 1.086 22 L CA 1.807 56.671 54.840 0.041 0.000 0.760 22 L CB -0.842 41.211 42.059 -0.010 0.000 0.910 22 L HN -0.114 nan 8.230 nan 0.000 0.437 23 R N -0.400 120.117 120.500 0.029 0.000 2.096 23 R HA -0.220 4.120 4.340 0.001 0.000 0.235 23 R C 2.254 178.576 176.300 0.036 0.000 1.127 23 R CA 1.650 57.762 56.100 0.021 0.000 0.968 23 R CB -0.267 30.038 30.300 0.008 0.000 0.861 23 R HN 0.587 nan 8.270 nan 0.000 0.440 24 E N 0.012 120.252 120.200 0.066 0.000 2.097 24 E HA -0.254 4.097 4.350 0.001 0.000 0.196 24 E C 1.165 177.786 176.600 0.036 0.000 1.000 24 E CA 1.979 58.418 56.400 0.065 0.000 0.804 24 E CB -0.054 29.709 29.700 0.106 0.000 0.740 24 E HN 0.326 nan 8.360 nan 0.000 0.454 25 D N -0.806 119.612 120.400 0.031 0.000 2.262 25 D HA 0.012 4.653 4.640 0.001 0.000 0.212 25 D C 1.987 178.292 176.300 0.008 0.000 0.964 25 D CA 0.526 54.533 54.000 0.011 0.000 0.875 25 D CB 0.153 40.953 40.800 0.001 0.000 0.996 25 D HN 0.192 nan 8.370 nan 0.000 0.497 26 L N -0.537 120.693 121.223 0.010 0.000 2.249 26 L HA 0.259 4.600 4.340 0.001 0.000 0.207 26 L C 1.861 178.736 176.870 0.009 0.000 1.090 26 L CA 0.400 55.245 54.840 0.008 0.000 0.802 26 L CB -0.967 41.095 42.059 0.006 0.000 0.947 26 L HN 0.198 nan 8.230 nan 0.000 0.453 27 G N 1.454 110.260 108.800 0.010 0.000 2.614 27 G HA2 -0.408 3.553 3.960 0.001 0.000 0.303 27 G HA3 -0.408 3.553 3.960 0.001 0.000 0.303 27 G C 0.869 175.773 174.900 0.007 0.000 1.270 27 G CA 0.689 45.794 45.100 0.009 0.000 0.988 27 G HN 0.443 nan 8.290 nan 0.000 0.551 28 Q N 1.726 121.529 119.800 0.006 0.000 2.437 28 Q HA 0.318 4.658 4.340 0.001 0.000 0.210 28 Q C 1.121 177.125 176.000 0.006 0.000 0.972 28 Q CA 2.114 57.920 55.803 0.006 0.000 0.903 28 Q CB -0.173 28.569 28.738 0.005 0.000 0.967 28 Q HN 2.485 nan 8.270 nan 0.000 0.486 29 G N 0.960 109.765 108.800 0.007 0.000 2.337 29 G HA2 -0.019 3.942 3.960 0.001 0.000 0.310 29 G HA3 -0.019 3.942 3.960 0.001 0.000 0.310 29 G C -2.059 172.847 174.900 0.010 0.000 1.534 29 G CA -0.491 44.615 45.100 0.009 0.000 0.982 29 G HN 0.066 nan 8.290 nan 0.000 0.672 30 D N 0.798 121.205 120.400 0.012 0.000 2.455 30 D HA 0.219 4.859 4.640 0.001 0.000 0.234 30 D C 1.766 178.073 176.300 0.013 0.000 1.224 30 D CA -0.536 53.472 54.000 0.013 0.000 0.999 30 D CB 0.828 41.639 40.800 0.018 0.000 1.072 30 D HN 0.376 nan 8.370 nan 0.000 0.514 31 L N 3.507 124.736 121.223 0.010 0.000 2.013 31 L HA -0.219 4.121 4.340 0.001 0.000 0.212 31 L C 1.972 178.848 176.870 0.010 0.000 1.073 31 L CA 2.030 56.875 54.840 0.009 0.000 0.753 31 L CB -0.930 41.133 42.059 0.007 0.000 0.890 31 L HN 0.343 nan 8.230 nan 0.000 0.432 32 T N -1.004 113.556 114.554 0.010 0.000 2.652 32 T HA -0.186 4.164 4.350 0.001 0.000 0.267 32 T C 1.944 176.651 174.700 0.012 0.000 1.039 32 T CA 1.825 63.931 62.100 0.010 0.000 1.153 32 T CB -0.451 68.423 68.868 0.011 0.000 0.863 32 T HN 0.430 nan 8.240 nan 0.000 0.428 33 S N 1.166 116.875 115.700 0.015 0.000 2.402 33 S HA 0.087 4.557 4.470 0.001 0.000 0.229 33 S C 2.002 176.611 174.600 0.016 0.000 1.021 33 S CA 0.691 58.901 58.200 0.018 0.000 0.974 33 S CB -0.409 62.805 63.200 0.023 0.000 0.800 33 S HN 0.358 nan 8.310 nan 0.000 0.484 34 L N 0.811 122.043 121.223 0.014 0.000 2.201 34 L HA -0.016 4.325 4.340 0.001 0.000 0.212 34 L C 1.999 178.876 176.870 0.010 0.000 1.105 34 L CA 0.766 55.613 54.840 0.012 0.000 0.775 34 L CB -0.427 41.639 42.059 0.011 0.000 0.913 34 L HN 0.309 nan 8.230 nan 0.000 0.440 35 L N -0.753 120.476 121.223 0.010 0.000 2.131 35 L HA -0.088 4.253 4.340 0.001 0.000 0.206 35 L C 2.105 178.980 176.870 0.008 0.000 1.087 35 L CA 0.926 55.771 54.840 0.008 0.000 0.767 35 L CB -0.140 41.923 42.059 0.008 0.000 0.917 35 L HN 0.244 nan 8.230 nan 0.000 0.441 36 V N -4.968 114.952 119.914 0.009 0.000 3.604 36 V HA 0.260 4.380 4.120 0.001 0.000 0.277 36 V C 0.559 176.658 176.094 0.010 0.000 1.399 36 V CA -0.328 61.977 62.300 0.009 0.000 1.034 36 V CB 0.690 32.519 31.823 0.009 0.000 0.824 36 V HN -0.051 nan 8.190 nan 0.000 0.439 37 V N 3.091 123.012 119.914 0.011 0.000 2.347 37 V HA 0.488 4.608 4.120 0.001 0.000 0.280 37 V C -2.382 173.719 176.094 0.012 0.000 1.021 37 V CA -1.828 60.479 62.300 0.012 0.000 0.847 37 V CB 1.105 32.937 31.823 0.016 0.000 0.990 37 V HN 0.300 nan 8.190 nan 0.000 0.444 38 P HA 0.028 nan 4.420 nan 0.000 0.265 38 P C 0.932 178.238 177.300 0.010 0.000 1.193 38 P CA 0.105 63.210 63.100 0.009 0.000 0.765 38 P CB 0.708 32.412 31.700 0.007 0.000 0.823 39 E N 3.196 123.402 120.200 0.010 0.000 2.130 39 E HA -0.258 4.092 4.350 0.001 0.000 0.196 39 E C 0.905 177.512 176.600 0.011 0.000 0.998 39 E CA 1.825 58.232 56.400 0.012 0.000 0.806 39 E CB -0.158 29.548 29.700 0.010 0.000 0.738 39 E HN 0.554 nan 8.360 nan 0.000 0.459 40 D N -0.055 120.350 120.400 0.009 0.000 2.339 40 D HA -0.080 4.560 4.640 0.001 0.000 0.217 40 D C 0.897 177.201 176.300 0.006 0.000 1.050 40 D CA -0.353 53.651 54.000 0.007 0.000 0.856 40 D CB -0.440 40.364 40.800 0.006 0.000 0.922 40 D HN 0.080 nan 8.370 nan 0.000 0.518 41 L N 2.166 123.393 121.223 0.007 0.000 2.534 41 L HA 0.110 4.450 4.340 0.001 0.000 0.271 41 L C 0.190 177.063 176.870 0.005 0.000 1.178 41 L CA -0.075 54.769 54.840 0.006 0.000 0.907 41 L CB 0.208 42.271 42.059 0.007 0.000 1.164 41 L HN -0.027 nan 8.230 nan 0.000 0.482 42 E N 3.147 123.348 120.200 0.001 0.000 2.343 42 E HA 0.567 4.917 4.350 0.001 0.000 0.269 42 E C -0.377 176.220 176.600 -0.005 0.000 1.047 42 E CA -0.314 56.084 56.400 -0.002 0.000 0.874 42 E CB 0.881 30.578 29.700 -0.006 0.000 1.033 42 E HN 0.840 nan 8.360 nan 0.000 0.409 43 G N 2.423 111.217 108.800 -0.010 0.000 2.481 43 G HA2 0.407 4.367 3.960 0.001 0.000 0.315 43 G HA3 0.407 4.367 3.960 0.001 0.000 0.315 43 G C -1.339 173.542 174.900 -0.032 0.000 1.231 43 G CA -0.467 44.624 45.100 -0.015 0.000 0.968 43 G HN 0.543 nan 8.290 nan 0.000 0.482 44 E N -0.230 119.949 120.200 -0.035 0.000 2.274 44 E HA 0.601 4.952 4.350 0.001 0.000 0.269 44 E C -0.700 175.869 176.600 -0.050 0.000 0.891 44 E CA -0.672 55.699 56.400 -0.050 0.000 0.784 44 E CB 1.759 31.435 29.700 -0.040 0.000 1.225 44 E HN 0.804 nan 8.360 nan 0.000 0.412 45 A N 2.477 125.252 122.820 -0.075 0.000 2.566 45 A HA 0.812 5.133 4.320 0.001 0.000 0.292 45 A C -1.173 176.360 177.584 -0.084 0.000 1.112 45 A CA -0.575 51.425 52.037 -0.062 0.000 0.707 45 A CB 1.591 20.563 19.000 -0.046 0.000 1.302 45 A HN 0.587 nan 8.150 nan 0.000 0.409 46 V N -1.345 118.536 119.914 -0.055 0.000 2.789 46 V HA 0.756 4.876 4.120 0.001 0.000 0.311 46 V C -0.739 175.343 176.094 -0.018 0.000 1.073 46 V CA -0.687 61.577 62.300 -0.061 0.000 0.921 46 V CB 1.507 33.300 31.823 -0.050 0.000 1.009 46 V HN 0.738 nan 8.190 nan 0.000 0.426 47 I N 4.550 125.115 120.570 -0.010 0.000 2.315 47 I HA 0.426 4.596 4.170 0.001 0.000 0.291 47 I C -0.419 175.715 176.117 0.029 0.000 1.006 47 I CA -0.261 61.068 61.300 0.048 0.000 1.265 47 I CB 1.242 39.309 38.000 0.113 0.000 1.387 47 I HN 0.467 nan 8.210 nan 0.000 0.475 48 L N 6.046 127.288 121.223 0.031 0.000 2.317 48 L HA 0.623 4.964 4.340 0.001 0.000 0.281 48 L C 0.323 177.210 176.870 0.028 0.000 1.024 48 L CA -0.777 54.076 54.840 0.021 0.000 0.810 48 L CB 1.748 43.815 42.059 0.014 0.000 1.240 48 L HN 0.602 nan 8.230 nan 0.000 0.427 49 A N 2.586 125.421 122.820 0.024 0.000 2.302 49 A HA 0.310 4.631 4.320 0.001 0.000 0.295 49 A C 0.670 178.264 177.584 0.018 0.000 1.235 49 A CA -0.461 51.591 52.037 0.024 0.000 0.876 49 A CB 0.272 19.286 19.000 0.025 0.000 1.133 49 A HN 0.686 nan 8.150 nan 0.000 0.533 50 K N 1.343 121.753 120.400 0.017 0.000 2.459 50 K HA 0.029 4.350 4.320 0.001 0.000 0.193 50 K C 0.412 177.018 176.600 0.010 0.000 1.030 50 K CA 0.894 57.189 56.287 0.012 0.000 1.026 50 K CB 0.074 32.581 32.500 0.011 0.000 0.809 50 K HN 0.961 nan 8.250 nan 0.000 0.504 51 E N -1.338 118.869 120.200 0.012 0.000 2.430 51 E HA 0.489 4.839 4.350 0.001 0.000 0.279 51 E C -0.434 176.173 176.600 0.012 0.000 1.003 51 E CA -1.064 55.342 56.400 0.010 0.000 0.801 51 E CB 0.824 30.529 29.700 0.008 0.000 1.313 51 E HN -0.079 nan 8.360 nan 0.000 0.459 52 G N -0.451 108.356 108.800 0.011 0.000 2.527 52 G HA2 0.560 4.521 3.960 0.001 0.000 0.248 52 G HA3 0.560 4.521 3.960 0.001 0.000 0.248 52 G C 0.062 174.971 174.900 0.015 0.000 1.231 52 G CA 0.159 45.267 45.100 0.013 0.000 0.838 52 G HN 0.796 nan 8.290 nan 0.000 0.570 53 G N -1.597 107.215 108.800 0.019 0.000 2.320 53 G HA2 0.456 4.416 3.960 0.001 0.000 0.296 53 G HA3 0.456 4.416 3.960 0.001 0.000 0.296 53 G C -1.654 173.262 174.900 0.028 0.000 1.306 53 G CA -0.466 44.647 45.100 0.022 0.000 0.836 53 G HN 0.989 nan 8.290 nan 0.000 0.517 54 V N 1.407 121.339 119.914 0.030 0.000 2.407 54 V HA 0.444 4.564 4.120 0.001 0.000 0.278 54 V C 0.162 176.281 176.094 0.043 0.000 1.037 54 V CA -0.912 61.409 62.300 0.035 0.000 0.900 54 V CB 1.391 33.233 31.823 0.031 0.000 0.983 54 V HN 0.583 nan 8.190 nan 0.000 0.459 55 L N 4.577 125.834 121.223 0.056 0.000 2.331 55 L HA 0.680 5.020 4.340 0.001 0.000 0.278 55 L C 0.346 177.269 176.870 0.088 0.000 1.106 55 L CA 0.561 55.445 54.840 0.074 0.000 0.824 55 L CB 0.852 42.965 42.059 0.090 0.000 1.142 55 L HN 0.879 nan 8.230 nan 0.000 0.443 56 A N 2.096 124.969 122.820 0.089 0.000 2.547 56 A HA 0.651 4.971 4.320 0.001 0.000 0.297 56 A C 0.354 177.999 177.584 0.102 0.000 1.056 56 A CA 0.172 52.283 52.037 0.123 0.000 0.688 56 A CB 1.683 20.720 19.000 0.061 0.000 1.282 56 A HN 1.042 nan 8.150 nan 0.000 0.400 57 G N 0.287 109.156 108.800 0.115 0.000 2.144 57 G HA2 -0.095 3.866 3.960 0.001 0.000 0.218 57 G HA3 -0.095 3.866 3.960 0.001 0.000 0.218 57 G C 0.751 175.494 174.900 -0.261 0.000 0.988 57 G CA 0.524 45.496 45.100 -0.214 0.000 0.659 57 G HN 1.516 nan 8.290 nan 0.000 0.522 58 L N 0.928 122.151 121.223 0.000 0.000 2.042 58 L HA 0.057 4.398 4.340 0.001 0.000 0.210 58 L C 2.831 179.720 176.870 0.032 0.000 1.076 58 L CA 2.960 57.880 54.840 0.133 0.000 0.749 58 L CB -0.615 41.630 42.059 0.310 0.000 0.893 58 L HN 0.686 nan 8.230 nan 0.000 0.432 59 W N -2.283 119.026 121.300 0.014 0.000 2.519 59 W HA 0.032 4.692 4.660 0.001 0.000 0.266 59 W C 1.666 178.075 176.519 -0.183 0.000 1.253 59 W CA 0.922 58.226 57.345 -0.069 0.000 1.274 59 W CB -1.329 28.103 29.460 -0.046 0.000 1.114 59 W HN -0.008 nan 8.180 nan 0.000 0.596 60 V N 2.369 121.739 119.914 -0.908 0.000 2.379 60 V HA -0.192 3.928 4.120 0.001 0.000 0.245 60 V C 3.007 178.805 176.094 -0.494 0.000 1.044 60 V CA 2.508 64.304 62.300 -0.841 0.000 1.036 60 V CB -1.366 29.888 31.823 -0.949 0.000 0.664 60 V HN 0.196 nan 8.190 nan 0.000 0.453 61 A N -0.104 122.434 122.820 -0.470 0.000 1.933 61 A HA -0.265 4.055 4.320 0.001 0.000 0.218 61 A C 2.262 179.468 177.584 -0.631 0.000 1.175 61 A CA 1.956 53.710 52.037 -0.471 0.000 0.628 61 A CB -0.479 18.330 19.000 -0.318 0.000 0.814 61 A HN 0.652 nan 8.150 nan 0.000 0.444 62 E N -0.493 119.200 120.200 -0.845 0.000 2.051 62 E HA -0.278 4.072 4.350 0.001 0.000 0.192 62 E C 2.218 178.693 176.600 -0.209 0.000 0.991 62 E CA 1.463 57.430 56.400 -0.722 0.000 0.799 62 E CB -0.110 29.406 29.700 -0.306 0.000 0.748 62 E HN 0.387 nan 8.360 nan 0.000 0.449 63 R N 0.348 120.743 120.500 -0.176 0.000 2.096 63 R HA -0.083 4.258 4.340 0.001 0.000 0.235 63 R C 2.148 178.377 176.300 -0.119 0.000 1.127 63 R CA 1.386 57.427 56.100 -0.100 0.000 0.968 63 R CB -0.733 29.509 30.300 -0.097 0.000 0.861 63 R HN 0.163 nan 8.270 nan 0.000 0.440 64 V N 0.300 120.087 119.914 -0.212 0.000 2.343 64 V HA -0.205 3.916 4.120 0.001 0.000 0.247 64 V C 1.963 177.938 176.094 -0.198 0.000 1.051 64 V CA 1.813 63.970 62.300 -0.238 0.000 1.036 64 V CB -0.628 30.982 31.823 -0.355 0.000 0.654 64 V HN 0.161 nan 8.190 nan 0.000 0.451 65 F N 0.874 120.760 119.950 -0.107 0.000 2.171 65 F HA -0.108 4.420 4.527 0.001 0.000 0.300 65 F C 2.431 178.221 175.800 -0.016 0.000 1.090 65 F CA 1.285 59.263 58.000 -0.037 0.000 1.293 65 F CB -1.007 37.996 39.000 0.005 0.000 1.013 65 F HN 0.094 nan 8.300 nan 0.000 0.486 66 A N -0.172 122.738 122.820 0.149 0.000 1.972 66 A HA -0.110 4.210 4.320 0.001 0.000 0.219 66 A C 2.222 179.835 177.584 0.048 0.000 1.169 66 A CA 1.273 53.364 52.037 0.091 0.000 0.635 66 A CB -0.989 18.047 19.000 0.060 0.000 0.810 66 A HN 0.403 nan 8.150 nan 0.000 0.446 67 L N -1.117 120.114 121.223 0.012 0.000 2.156 67 L HA -0.099 4.242 4.340 0.001 0.000 0.208 67 L C 2.993 179.867 176.870 0.006 0.000 1.095 67 L CA 0.792 55.627 54.840 -0.008 0.000 0.770 67 L CB -0.394 41.639 42.059 -0.044 0.000 0.914 67 L HN 0.429 nan 8.230 nan 0.000 0.439 68 A N -1.369 121.465 122.820 0.022 0.000 1.929 68 A HA -0.122 4.199 4.320 0.001 0.000 0.216 68 A C 0.724 178.341 177.584 0.055 0.000 1.176 68 A CA 1.230 53.289 52.037 0.037 0.000 0.628 68 A CB 0.024 19.061 19.000 0.061 0.000 0.816 68 A HN 0.373 nan 8.150 nan 0.000 0.444 69 D N -2.530 117.914 120.400 0.074 0.000 2.548 69 D HA 0.150 4.791 4.640 0.001 0.000 0.214 69 D C -2.639 173.701 176.300 0.068 0.000 1.345 69 D CA -0.938 53.100 54.000 0.064 0.000 0.945 69 D CB 1.486 42.328 40.800 0.069 0.000 1.499 69 D HN -0.056 nan 8.370 nan 0.000 0.579 70 P HA -0.063 nan 4.420 nan 0.000 0.228 70 P C 0.926 178.254 177.300 0.046 0.000 1.151 70 P CA 0.443 63.570 63.100 0.046 0.000 0.770 70 P CB 0.453 32.172 31.700 0.032 0.000 0.786 71 R N -0.734 119.791 120.500 0.042 0.000 2.240 71 R HA 0.093 4.433 4.340 0.001 0.000 0.203 71 R C 0.736 177.058 176.300 0.035 0.000 1.011 71 R CA 0.400 56.520 56.100 0.034 0.000 1.007 71 R CB -0.493 29.823 30.300 0.026 0.000 0.911 71 R HN 0.149 nan 8.270 nan 0.000 0.468 72 T N 1.099 115.683 114.554 0.051 0.000 2.930 72 T HA 0.277 4.627 4.350 0.001 0.000 0.306 72 T C -0.076 174.654 174.700 0.049 0.000 1.045 72 T CA -0.124 62.001 62.100 0.041 0.000 1.134 72 T CB 1.379 70.290 68.868 0.071 0.000 0.961 72 T HN 0.161 nan 8.240 nan 0.000 0.545 73 A N 3.276 126.105 122.820 0.015 0.000 2.267 73 A HA 0.621 4.941 4.320 0.001 0.000 0.315 73 A C -0.783 176.818 177.584 0.028 0.000 1.297 73 A CA -0.644 51.413 52.037 0.033 0.000 0.865 73 A CB 0.097 19.098 19.000 0.001 0.000 1.165 73 A HN 0.786 nan 8.150 nan 0.000 0.513 74 F N 3.037 122.956 119.950 -0.051 0.000 2.391 74 F HA 0.518 5.045 4.527 0.001 0.000 0.359 74 F C 0.060 175.852 175.800 -0.013 0.000 1.122 74 F CA 0.204 58.169 58.000 -0.059 0.000 1.120 74 F CB 1.465 40.479 39.000 0.023 0.000 1.142 74 F HN 0.397 nan 8.300 nan 0.000 0.483 75 T N 7.949 122.218 114.554 -0.474 0.000 2.842 75 T HA 0.328 4.678 4.350 0.001 0.000 0.308 75 T C -2.671 171.789 174.700 -0.400 0.000 1.041 75 T CA -1.414 60.511 62.100 -0.290 0.000 0.964 75 T CB 1.200 69.960 68.868 -0.180 0.000 0.972 75 T HN 0.285 nan 8.240 nan 0.000 0.460 76 P HA 0.259 nan 4.420 nan 0.000 0.271 76 P C 0.287 177.547 177.300 -0.066 0.000 1.216 76 P CA -0.245 62.801 63.100 -0.089 0.000 0.771 76 P CB 0.770 32.540 31.700 0.117 0.000 0.864 77 L N 2.221 123.409 121.223 -0.058 0.000 2.609 77 L HA 0.164 4.505 4.340 0.001 0.000 0.230 77 L C 0.825 177.697 176.870 0.003 0.000 1.087 77 L CA 0.087 54.906 54.840 -0.035 0.000 0.874 77 L CB 0.331 42.359 42.059 -0.052 0.000 1.114 77 L HN 0.244 nan 8.230 nan 0.000 0.488 78 V N -3.959 115.972 119.914 0.028 0.000 3.141 78 V HA 0.848 4.968 4.120 0.001 0.000 0.312 78 V C -0.094 176.045 176.094 0.075 0.000 1.157 78 V CA -1.015 61.312 62.300 0.046 0.000 1.041 78 V CB 1.535 33.386 31.823 0.046 0.000 1.071 78 V HN -0.053 nan 8.190 nan 0.000 0.441 79 A N 0.745 123.609 122.820 0.074 0.000 2.351 79 A HA 0.587 4.907 4.320 0.001 0.000 0.257 79 A C 0.216 177.874 177.584 0.123 0.000 1.087 79 A CA -0.044 52.050 52.037 0.095 0.000 0.798 79 A CB 0.241 19.287 19.000 0.076 0.000 1.033 79 A HN 1.200 nan 8.150 nan 0.000 0.488 80 E N 0.472 120.769 120.200 0.162 0.000 2.366 80 E HA 0.389 4.740 4.350 0.001 0.000 0.266 80 E C 1.134 177.825 176.600 0.153 0.000 1.015 80 E CA 1.415 57.940 56.400 0.208 0.000 0.906 80 E CB -0.017 29.869 29.700 0.311 0.000 0.979 80 E HN 1.617 nan 8.360 nan 0.000 0.443 81 G N 2.590 111.466 108.800 0.126 0.000 2.176 81 G HA2 -0.253 3.708 3.960 0.001 0.000 0.253 81 G HA3 -0.253 3.708 3.960 0.001 0.000 0.253 81 G C 0.323 175.260 174.900 0.063 0.000 0.979 81 G CA 0.038 45.184 45.100 0.078 0.000 0.641 81 G HN 0.941 nan 8.290 nan 0.000 0.530 82 A N 0.198 123.060 122.820 0.070 0.000 2.401 82 A HA 0.699 5.020 4.320 0.001 0.000 0.259 82 A C 0.699 178.311 177.584 0.046 0.000 1.103 82 A CA 0.417 52.486 52.037 0.054 0.000 0.789 82 A CB 0.343 19.376 19.000 0.056 0.000 1.035 82 A HN 0.776 nan 8.150 nan 0.000 0.491 83 R N 1.852 122.374 120.500 0.036 0.000 2.265 83 R HA 0.477 4.817 4.340 0.001 0.000 0.314 83 R C -0.450 175.867 176.300 0.028 0.000 1.053 83 R CA -0.213 55.905 56.100 0.030 0.000 0.931 83 R CB 0.562 30.876 30.300 0.024 0.000 1.024 83 R HN 0.750 nan 8.270 nan 0.000 0.457 84 V N 1.139 121.069 119.914 0.027 0.000 2.919 84 V HA 0.891 5.011 4.120 0.001 0.000 0.316 84 V C -0.205 175.900 176.094 0.018 0.000 1.077 84 V CA -0.926 61.389 62.300 0.024 0.000 0.977 84 V CB 1.602 33.441 31.823 0.027 0.000 1.039 84 V HN 0.925 nan 8.190 nan 0.000 0.441 85 A N 1.496 124.325 122.820 0.015 0.000 2.264 85 A HA 0.566 4.887 4.320 0.001 0.000 0.304 85 A C 0.268 177.859 177.584 0.011 0.000 1.100 85 A CA -0.519 51.525 52.037 0.011 0.000 0.839 85 A CB 0.483 19.488 19.000 0.009 0.000 1.121 85 A HN 1.125 nan 8.150 nan 0.000 0.496 86 E N -0.355 119.851 120.200 0.009 0.000 2.437 86 E HA 0.283 4.633 4.350 0.001 0.000 0.263 86 E C 1.151 177.756 176.600 0.008 0.000 1.030 86 E CA 1.044 57.449 56.400 0.009 0.000 0.934 86 E CB 0.082 29.786 29.700 0.007 0.000 0.943 86 E HN 1.576 nan 8.360 nan 0.000 0.444 87 G N 3.066 111.871 108.800 0.008 0.000 2.179 87 G HA2 -0.262 3.698 3.960 0.001 0.000 0.260 87 G HA3 -0.262 3.698 3.960 0.001 0.000 0.260 87 G C 0.283 175.186 174.900 0.005 0.000 0.977 87 G CA 0.450 45.554 45.100 0.006 0.000 0.641 87 G HN 0.613 nan 8.290 nan 0.000 0.533 88 T N 1.907 116.466 114.554 0.008 0.000 2.834 88 T HA 0.412 4.763 4.350 0.001 0.000 0.298 88 T C 0.296 175.000 174.700 0.006 0.000 0.966 88 T CA 0.095 62.200 62.100 0.008 0.000 1.141 88 T CB 1.064 69.939 68.868 0.013 0.000 0.905 88 T HN 0.388 nan 8.240 nan 0.000 0.535 89 E N 2.304 122.503 120.200 -0.002 0.000 2.129 89 E HA 0.153 4.504 4.350 0.001 0.000 0.283 89 E C 1.217 177.809 176.600 -0.012 0.000 1.080 89 E CA -0.333 56.060 56.400 -0.011 0.000 0.867 89 E CB 0.879 30.564 29.700 -0.025 0.000 1.056 89 E HN 0.550 nan 8.360 nan 0.000 0.404 90 V N 0.697 120.611 119.914 -0.002 0.000 3.354 90 V HA 0.429 4.550 4.120 0.001 0.000 0.258 90 V C 0.481 176.557 176.094 -0.030 0.000 1.159 90 V CA 0.696 63.003 62.300 0.011 0.000 1.125 90 V CB -0.023 31.832 31.823 0.054 0.000 0.774 90 V HN 0.535 nan 8.190 nan 0.000 0.464 91 A N -0.162 122.600 122.820 -0.097 0.000 2.599 91 A HA 0.789 5.109 4.320 0.001 0.000 0.294 91 A C -0.807 176.590 177.584 -0.312 0.000 1.055 91 A CA -0.922 50.941 52.037 -0.290 0.000 0.683 91 A CB 1.306 20.032 19.000 -0.458 0.000 1.278 91 A HN 0.300 nan 8.150 nan 0.000 0.412 92 R N 0.020 120.268 120.500 -0.419 0.000 2.599 92 R HA 0.678 5.019 4.340 0.001 0.000 0.295 92 R C -1.565 174.496 176.300 -0.398 0.000 0.963 92 R CA -0.715 55.200 56.100 -0.308 0.000 0.883 92 R CB 2.318 32.496 30.300 -0.203 0.000 1.171 92 R HN 0.642 nan 8.270 nan 0.000 0.450 93 V N 4.651 124.383 119.914 -0.303 0.000 2.483 93 V HA 0.561 4.682 4.120 0.001 0.000 0.297 93 V C -1.262 174.711 176.094 -0.201 0.000 1.027 93 V CA -0.631 61.484 62.300 -0.309 0.000 0.855 93 V CB 1.458 32.980 31.823 -0.501 0.000 0.995 93 V HN 0.809 nan 8.190 nan 0.000 0.424 94 R N 5.026 125.439 120.500 -0.144 0.000 2.574 94 R HA 0.963 5.304 4.340 0.001 0.000 0.288 94 R C -0.201 176.065 176.300 -0.057 0.000 1.004 94 R CA -0.280 55.767 56.100 -0.089 0.000 0.895 94 R CB 2.185 32.443 30.300 -0.070 0.000 1.191 94 R HN 1.143 nan 8.270 nan 0.000 0.444 95 G N 1.697 110.474 108.800 -0.039 0.000 2.344 95 G HA2 0.191 4.152 3.960 0.001 0.000 0.282 95 G HA3 0.191 4.152 3.960 0.001 0.000 0.282 95 G C -3.107 171.791 174.900 -0.004 0.000 1.281 95 G CA -1.078 44.014 45.100 -0.014 0.000 0.877 95 G HN 0.371 nan 8.290 nan 0.000 0.494 96 P HA 0.187 nan 4.420 nan 0.000 0.260 96 P C 1.138 178.452 177.300 0.023 0.000 1.185 96 P CA -0.272 62.839 63.100 0.017 0.000 0.763 96 P CB 0.790 32.505 31.700 0.025 0.000 0.776 97 L N 5.661 126.894 121.223 0.018 0.000 2.081 97 L HA -0.213 4.127 4.340 0.001 0.000 0.212 97 L C 2.188 179.082 176.870 0.041 0.000 1.080 97 L CA 1.902 56.757 54.840 0.024 0.000 0.754 97 L CB -0.551 41.519 42.059 0.018 0.000 0.893 97 L HN 0.284 nan 8.230 nan 0.000 0.433 98 R N -0.829 119.694 120.500 0.038 0.000 2.083 98 R HA -0.141 4.199 4.340 0.001 0.000 0.237 98 R C 2.209 178.548 176.300 0.064 0.000 1.137 98 R CA 1.336 57.462 56.100 0.044 0.000 0.951 98 R CB -1.074 29.246 30.300 0.034 0.000 0.851 98 R HN 0.582 nan 8.270 nan 0.000 0.434 99 G N 0.987 109.830 108.800 0.071 0.000 2.422 99 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 99 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 99 G C 1.453 176.459 174.900 0.178 0.000 1.146 99 G CA 0.529 45.691 45.100 0.104 0.000 0.769 99 G HN 0.171 nan 8.290 nan 0.000 0.547 100 I N 0.296 120.958 120.570 0.154 0.000 2.202 100 I HA -0.095 4.075 4.170 0.001 0.000 0.242 100 I C 2.629 178.905 176.117 0.265 0.000 1.091 100 I CA 0.707 62.139 61.300 0.220 0.000 1.368 100 I CB -0.198 37.840 38.000 0.064 0.000 1.058 100 I HN 0.117 nan 8.210 nan 0.000 0.410 101 L N 0.499 121.810 121.223 0.146 0.000 2.141 101 L HA -0.144 4.197 4.340 0.001 0.000 0.209 101 L C 2.794 179.719 176.870 0.092 0.000 1.094 101 L CA 1.045 55.951 54.840 0.110 0.000 0.763 101 L CB -0.703 41.397 42.059 0.068 0.000 0.908 101 L HN 0.232 nan 8.230 nan 0.000 0.437 102 A N 0.155 123.028 122.820 0.089 0.000 1.968 102 A HA -0.039 4.281 4.320 0.001 0.000 0.217 102 A C 2.286 179.880 177.584 0.016 0.000 1.169 102 A CA 1.600 53.667 52.037 0.050 0.000 0.638 102 A CB -0.760 18.269 19.000 0.049 0.000 0.812 102 A HN 0.424 nan 8.150 nan 0.000 0.446 103 G N -0.799 108.021 108.800 0.033 0.000 2.887 103 G HA2 0.059 4.019 3.960 0.001 0.000 0.211 103 G HA3 0.059 4.019 3.960 0.001 0.000 0.211 103 G C 1.201 175.883 174.900 -0.363 0.000 1.152 103 G CA 0.797 45.779 45.100 -0.197 0.000 0.769 103 G HN 0.659 nan 8.290 nan 0.000 0.541 104 E N 0.877 121.059 120.200 -0.030 0.000 2.048 104 E HA -0.317 4.034 4.350 0.001 0.000 0.202 104 E C 2.389 178.951 176.600 -0.063 0.000 1.021 104 E CA 1.614 58.042 56.400 0.047 0.000 0.825 104 E CB -0.136 29.661 29.700 0.162 0.000 0.756 104 E HN 0.222 nan 8.360 nan 0.000 0.454 105 R N 0.271 120.741 120.500 -0.049 0.000 2.094 105 R HA -0.168 4.172 4.340 0.001 0.000 0.239 105 R C 2.456 178.696 176.300 -0.099 0.000 1.137 105 R CA 1.746 57.813 56.100 -0.056 0.000 0.943 105 R CB -0.981 29.296 30.300 -0.039 0.000 0.850 105 R HN 0.412 nan 8.270 nan 0.000 0.433 106 L N 0.038 121.181 121.223 -0.132 0.000 2.056 106 L HA 0.098 4.438 4.340 0.001 0.000 0.207 106 L C 2.107 178.859 176.870 -0.196 0.000 1.078 106 L CA 2.169 56.925 54.840 -0.141 0.000 0.749 106 L CB -1.069 40.926 42.059 -0.107 0.000 0.901 106 L HN 0.268 nan 8.230 nan 0.000 0.433 107 A N -0.256 122.370 122.820 -0.323 0.000 1.873 107 A HA -0.219 4.102 4.320 0.001 0.000 0.218 107 A C 2.276 179.754 177.584 -0.176 0.000 1.193 107 A CA 2.312 54.123 52.037 -0.377 0.000 0.629 107 A CB -1.048 17.480 19.000 -0.787 0.000 0.826 107 A HN 0.502 nan 8.150 nan 0.000 0.447 108 L N -0.271 120.892 121.223 -0.100 0.000 2.093 108 L HA -0.180 4.161 4.340 0.001 0.000 0.208 108 L C 2.619 179.456 176.870 -0.054 0.000 1.085 108 L CA 1.273 56.097 54.840 -0.026 0.000 0.755 108 L CB -0.662 41.406 42.059 0.014 0.000 0.904 108 L HN 0.531 nan 8.230 nan 0.000 0.435 109 N N 0.969 119.619 118.700 -0.084 0.000 2.069 109 N HA -0.197 4.543 4.740 0.001 0.000 0.191 109 N C 1.909 177.352 175.510 -0.111 0.000 1.031 109 N CA 1.688 54.680 53.050 -0.097 0.000 0.852 109 N CB -0.077 38.336 38.487 -0.123 0.000 1.018 109 N HN 0.287 nan 8.380 nan 0.000 0.423 110 L N 0.135 121.279 121.223 -0.131 0.000 2.027 110 L HA -0.133 4.207 4.340 0.001 0.000 0.206 110 L C 2.469 179.279 176.870 -0.100 0.000 1.074 110 L CA 0.494 55.253 54.840 -0.135 0.000 0.745 110 L CB -0.457 41.509 42.059 -0.155 0.000 0.898 110 L HN 0.163 nan 8.230 nan 0.000 0.433 111 L N -0.215 120.957 121.223 -0.085 0.000 2.042 111 L HA -0.261 4.079 4.340 0.001 0.000 0.210 111 L C 2.592 179.453 176.870 -0.015 0.000 1.076 111 L CA 1.840 56.656 54.840 -0.039 0.000 0.749 111 L CB -0.535 41.528 42.059 0.007 0.000 0.893 111 L HN 0.265 nan 8.230 nan 0.000 0.432 112 Q N -1.340 118.448 119.800 -0.020 0.000 2.079 112 Q HA -0.246 4.094 4.340 0.001 0.000 0.200 112 Q C 2.317 178.305 176.000 -0.020 0.000 0.974 112 Q CA 1.538 57.334 55.803 -0.012 0.000 0.840 112 Q CB -0.217 28.511 28.738 -0.018 0.000 0.898 112 Q HN 0.328 nan 8.270 nan 0.000 0.430 113 R N 1.299 121.775 120.500 -0.040 0.000 2.070 113 R HA -0.105 4.236 4.340 0.001 0.000 0.233 113 R C 1.936 178.226 176.300 -0.017 0.000 1.137 113 R CA 1.552 57.628 56.100 -0.041 0.000 0.945 113 R CB -0.699 29.558 30.300 -0.073 0.000 0.845 113 R HN 0.231 nan 8.270 nan 0.000 0.430 114 L N 0.005 121.222 121.223 -0.011 0.000 2.093 114 L HA -0.077 4.263 4.340 0.001 0.000 0.208 114 L C 2.370 179.255 176.870 0.025 0.000 1.085 114 L CA 1.525 56.379 54.840 0.022 0.000 0.755 114 L CB -0.519 41.563 42.059 0.039 0.000 0.904 114 L HN 0.198 nan 8.230 nan 0.000 0.435 115 S N 0.350 116.062 115.700 0.020 0.000 2.368 115 S HA -0.121 4.349 4.470 0.001 0.000 0.225 115 S C 2.081 176.694 174.600 0.023 0.000 1.030 115 S CA 1.238 59.454 58.200 0.027 0.000 0.999 115 S CB -0.606 62.613 63.200 0.031 0.000 0.844 115 S HN 0.606 nan 8.310 nan 0.000 0.459 116 G N 1.618 110.428 108.800 0.015 0.000 2.440 116 G HA2 -0.156 3.804 3.960 0.001 0.000 0.218 116 G HA3 -0.156 3.804 3.960 0.001 0.000 0.218 116 G C 1.338 176.254 174.900 0.025 0.000 1.154 116 G CA 0.697 45.807 45.100 0.016 0.000 0.767 116 G HN 0.484 nan 8.290 nan 0.000 0.552 117 I N 1.243 121.827 120.570 0.023 0.000 2.202 117 I HA -0.131 4.040 4.170 0.001 0.000 0.242 117 I C 3.288 179.425 176.117 0.033 0.000 1.091 117 I CA 0.948 62.266 61.300 0.029 0.000 1.368 117 I CB -0.205 37.811 38.000 0.026 0.000 1.058 117 I HN 0.238 nan 8.210 nan 0.000 0.410 118 A N 0.238 123.071 122.820 0.023 0.000 1.933 118 A HA -0.202 4.118 4.320 0.001 0.000 0.218 118 A C 2.370 179.974 177.584 0.034 0.000 1.175 118 A CA 2.421 54.468 52.037 0.016 0.000 0.628 118 A CB -1.054 17.947 19.000 0.002 0.000 0.814 118 A HN 0.387 nan 8.150 nan 0.000 0.444 119 T N -0.059 114.517 114.554 0.037 0.000 2.708 119 T HA -0.120 4.230 4.350 0.001 0.000 0.266 119 T C 1.835 176.570 174.700 0.057 0.000 1.037 119 T CA 1.530 63.654 62.100 0.039 0.000 1.146 119 T CB -0.338 68.549 68.868 0.032 0.000 0.865 119 T HN 0.303 nan 8.240 nan 0.000 0.435 120 L N 1.045 122.315 121.223 0.078 0.000 2.056 120 L HA -0.038 4.302 4.340 0.001 0.000 0.207 120 L C 2.504 179.505 176.870 0.218 0.000 1.078 120 L CA 1.804 56.727 54.840 0.137 0.000 0.749 120 L CB -1.223 40.928 42.059 0.154 0.000 0.901 120 L HN 0.188 nan 8.230 nan 0.000 0.433 121 T N -0.759 113.885 114.554 0.151 0.000 2.684 121 T HA -0.248 4.102 4.350 0.001 0.000 0.267 121 T C 2.027 176.813 174.700 0.144 0.000 1.036 121 T CA 1.730 63.918 62.100 0.147 0.000 1.148 121 T CB -0.245 68.662 68.868 0.065 0.000 0.863 121 T HN 0.233 nan 8.240 nan 0.000 0.436 122 R N 1.159 121.713 120.500 0.090 0.000 2.096 122 R HA 0.026 4.367 4.340 0.001 0.000 0.235 122 R C 2.428 178.763 176.300 0.058 0.000 1.127 122 R CA 1.422 57.560 56.100 0.064 0.000 0.968 122 R CB -0.642 29.682 30.300 0.040 0.000 0.861 122 R HN 0.371 nan 8.270 nan 0.000 0.440 123 A N -0.725 122.125 122.820 0.051 0.000 1.902 123 A HA -0.174 4.147 4.320 0.001 0.000 0.217 123 A C 1.952 179.498 177.584 -0.064 0.000 1.181 123 A CA 1.366 53.388 52.037 -0.025 0.000 0.623 123 A CB -0.798 18.160 19.000 -0.071 0.000 0.818 123 A HN 0.488 nan 8.150 nan 0.000 0.443 124 Y N -0.473 119.834 120.300 0.012 0.000 2.242 124 Y HA -0.144 4.406 4.550 0.001 0.000 0.291 124 Y C 2.611 178.518 175.900 0.012 0.000 1.137 124 Y CA 1.446 59.555 58.100 0.014 0.000 1.181 124 Y CB -0.275 38.196 38.460 0.019 0.000 0.989 124 Y HN 0.105 nan 8.280 nan 0.000 0.527 125 V N 0.189 120.198 119.914 0.158 0.000 2.287 125 V HA -0.308 3.812 4.120 0.001 0.000 0.248 125 V C 1.934 178.058 176.094 0.050 0.000 1.053 125 V CA 2.216 64.571 62.300 0.092 0.000 1.027 125 V CB -0.522 31.343 31.823 0.070 0.000 0.646 125 V HN 0.438 nan 8.190 nan 0.000 0.447 126 E N 0.234 120.452 120.200 0.029 0.000 2.153 126 E HA -0.162 4.189 4.350 0.001 0.000 0.194 126 E C 2.231 178.827 176.600 -0.006 0.000 0.988 126 E CA 1.149 57.553 56.400 0.006 0.000 0.811 126 E CB -0.310 29.388 29.700 -0.004 0.000 0.746 126 E HN 0.611 nan 8.360 nan 0.000 0.466 127 A N 0.636 123.446 122.820 -0.018 0.000 2.067 127 A HA -0.106 4.214 4.320 0.001 0.000 0.219 127 A C 1.850 179.434 177.584 0.001 0.000 1.158 127 A CA 0.906 52.924 52.037 -0.031 0.000 0.661 127 A CB -0.049 18.901 19.000 -0.083 0.000 0.801 127 A HN 0.094 nan 8.150 nan 0.000 0.452 128 L N -0.654 120.582 121.223 0.022 0.000 2.592 128 L HA 0.325 4.665 4.340 0.001 0.000 0.227 128 L C 1.396 178.269 176.870 0.006 0.000 1.127 128 L CA 0.304 55.156 54.840 0.020 0.000 0.884 128 L CB -0.711 41.369 42.059 0.035 0.000 1.065 128 L HN 0.311 nan 8.230 nan 0.000 0.457 129 A N -0.483 122.339 122.820 0.004 0.000 2.555 129 A HA 0.379 4.699 4.320 0.001 0.000 0.233 129 A C 1.636 179.217 177.584 -0.005 0.000 1.060 129 A CA 0.793 52.829 52.037 -0.001 0.000 0.759 129 A CB -0.452 18.547 19.000 -0.001 0.000 0.995 129 A HN 0.716 nan 8.150 nan 0.000 0.506 130 G N 0.618 109.413 108.800 -0.007 0.000 2.199 130 G HA2 -0.145 3.815 3.960 0.001 0.000 0.254 130 G HA3 -0.145 3.815 3.960 0.001 0.000 0.254 130 G C 0.601 175.492 174.900 -0.014 0.000 0.982 130 G CA 1.289 46.383 45.100 -0.010 0.000 0.632 130 G HN 2.380 nan 8.290 nan 0.000 0.529 131 T N -2.514 112.030 114.554 -0.018 0.000 2.926 131 T HA 0.683 5.033 4.350 0.001 0.000 0.289 131 T C 1.062 175.738 174.700 -0.040 0.000 1.054 131 T CA 0.206 62.289 62.100 -0.028 0.000 1.015 131 T CB 1.834 70.685 68.868 -0.027 0.000 1.167 131 T HN 0.564 nan 8.240 nan 0.000 0.526 132 K N 0.224 120.588 120.400 -0.059 0.000 2.426 132 K HA 0.486 4.806 4.320 0.001 0.000 0.193 132 K C 0.922 177.445 176.600 -0.128 0.000 1.028 132 K CA -0.173 56.065 56.287 -0.083 0.000 1.047 132 K CB -0.073 32.373 32.500 -0.090 0.000 0.821 132 K HN 0.656 nan 8.250 nan 0.000 0.513 133 A N 1.822 124.571 122.820 -0.119 0.000 2.483 133 A HA 0.085 4.405 4.320 0.001 0.000 0.238 133 A C -0.546 176.976 177.584 -0.103 0.000 1.070 133 A CA -0.014 51.932 52.037 -0.152 0.000 0.770 133 A CB 0.186 19.135 19.000 -0.085 0.000 1.008 133 A HN 0.441 nan 8.150 nan 0.000 0.497 134 Q N 0.804 120.536 119.800 -0.114 0.000 2.377 134 Q HA 0.494 4.835 4.340 0.001 0.000 0.271 134 Q C -0.921 175.151 176.000 0.120 0.000 1.077 134 Q CA -0.927 54.894 55.803 0.029 0.000 0.820 134 Q CB 2.127 30.918 28.738 0.089 0.000 1.347 134 Q HN 0.632 nan 8.270 nan 0.000 0.444 135 I N 2.636 123.268 120.570 0.104 0.000 2.428 135 I HA 0.290 4.461 4.170 0.001 0.000 0.289 135 I C -0.176 175.986 176.117 0.075 0.000 1.019 135 I CA 0.001 61.351 61.300 0.083 0.000 1.351 135 I CB 0.424 38.466 38.000 0.069 0.000 1.412 135 I HN 0.473 nan 8.210 nan 0.000 0.513 136 L N 5.036 126.287 121.223 0.046 0.000 2.341 136 L HA 0.385 4.726 4.340 0.001 0.000 0.267 136 L C -0.167 176.700 176.870 -0.005 0.000 1.009 136 L CA -0.958 53.896 54.840 0.024 0.000 0.819 136 L CB 2.130 44.202 42.059 0.022 0.000 1.323 136 L HN 0.570 nan 8.230 nan 0.000 0.425 137 D N -0.371 120.031 120.400 0.003 0.000 2.511 137 D HA 0.579 5.219 4.640 0.001 0.000 0.276 137 D C 0.001 176.284 176.300 -0.028 0.000 1.220 137 D CA -0.289 53.696 54.000 -0.024 0.000 1.077 137 D CB 0.968 41.756 40.800 -0.020 0.000 1.126 137 D HN 0.606 nan 8.370 nan 0.000 0.583 138 T N -4.671 109.843 114.554 -0.068 0.000 2.618 138 T HA 0.506 4.857 4.350 0.001 0.000 0.286 138 T C 0.358 174.982 174.700 -0.128 0.000 1.027 138 T CA -0.978 61.053 62.100 -0.115 0.000 1.063 138 T CB 1.076 69.873 68.868 -0.118 0.000 1.440 138 T HN 0.299 nan 8.240 nan 0.000 0.505 139 R N -0.052 120.361 120.500 -0.144 0.000 2.388 139 R HA 0.262 4.603 4.340 0.001 0.000 0.247 139 R C 0.193 176.436 176.300 -0.095 0.000 0.931 139 R CA -0.108 55.915 56.100 -0.128 0.000 1.082 139 R CB 0.114 30.338 30.300 -0.127 0.000 1.135 139 R HN 0.393 nan 8.270 nan 0.000 0.525 140 K N 1.802 122.143 120.400 -0.098 0.000 2.502 140 K HA 0.048 4.368 4.320 0.001 0.000 0.244 140 K C -0.105 176.502 176.600 0.012 0.000 1.249 140 K CA 0.021 56.258 56.287 -0.084 0.000 1.193 140 K CB 0.436 32.809 32.500 -0.211 0.000 1.674 140 K HN 0.106 nan 8.250 nan 0.000 0.302 141 T N -2.770 111.786 114.554 0.003 0.000 2.927 141 T HA 0.299 4.650 4.350 0.001 0.000 0.286 141 T C 0.327 175.045 174.700 0.029 0.000 1.040 141 T CA -0.846 61.261 62.100 0.013 0.000 1.010 141 T CB 1.525 70.374 68.868 -0.032 0.000 1.177 141 T HN -0.003 nan 8.240 nan 0.000 0.546 142 T N 3.480 118.045 114.554 0.019 0.000 2.794 142 T HA 0.372 4.722 4.350 0.001 0.000 0.296 142 T C -2.446 172.268 174.700 0.024 0.000 0.949 142 T CA -0.629 61.475 62.100 0.008 0.000 1.101 142 T CB 0.284 69.135 68.868 -0.029 0.000 0.905 142 T HN 0.445 nan 8.240 nan 0.000 0.516 143 P HA 0.161 nan 4.420 nan 0.000 0.261 143 P C 1.103 178.457 177.300 0.091 0.000 1.183 143 P CA 0.998 64.134 63.100 0.060 0.000 0.761 143 P CB 0.172 31.902 31.700 0.050 0.000 0.785 144 G N 2.606 111.495 108.800 0.149 0.000 2.225 144 G HA2 -0.281 3.680 3.960 0.001 0.000 0.254 144 G HA3 -0.281 3.680 3.960 0.001 0.000 0.254 144 G C 0.452 175.542 174.900 0.316 0.000 0.988 144 G CA -0.046 45.203 45.100 0.249 0.000 0.625 144 G HN 0.483 nan 8.290 nan 0.000 0.527 145 L N 0.261 121.597 121.223 0.189 0.000 2.808 145 L HA 0.471 4.811 4.340 0.001 0.000 0.246 145 L C 2.184 179.160 176.870 0.176 0.000 1.153 145 L CA 0.780 55.730 54.840 0.183 0.000 0.956 145 L CB 0.244 42.318 42.059 0.025 0.000 1.270 145 L HN 0.316 nan 8.230 nan 0.000 0.528 146 R N 0.700 121.283 120.500 0.138 0.000 2.083 146 R HA -0.216 4.125 4.340 0.001 0.000 0.237 146 R C 2.218 178.572 176.300 0.090 0.000 1.137 146 R CA 1.804 57.916 56.100 0.019 0.000 0.951 146 R CB -0.093 30.105 30.300 -0.170 0.000 0.851 146 R HN 0.347 nan 8.270 nan 0.000 0.434 147 A N 0.927 123.927 122.820 0.300 0.000 1.908 147 A HA -0.155 4.166 4.320 0.001 0.000 0.218 147 A C 2.224 180.132 177.584 0.541 0.000 1.181 147 A CA 1.435 53.729 52.037 0.429 0.000 0.627 147 A CB -0.590 18.706 19.000 0.492 0.000 0.818 147 A HN 0.380 nan 8.150 nan 0.000 0.445 148 L N -0.968 120.602 121.223 0.577 0.000 2.093 148 L HA -0.177 4.163 4.340 0.001 0.000 0.208 148 L C 2.588 179.703 176.870 0.408 0.000 1.085 148 L CA 1.508 56.678 54.840 0.550 0.000 0.755 148 L CB -0.495 41.751 42.059 0.312 0.000 0.904 148 L HN 0.484 nan 8.230 nan 0.000 0.435 149 E N 0.013 120.363 120.200 0.249 0.000 2.107 149 E HA -0.184 4.167 4.350 0.001 0.000 0.191 149 E C 2.119 178.806 176.600 0.144 0.000 0.982 149 E CA 0.817 57.308 56.400 0.152 0.000 0.809 149 E CB 0.106 29.850 29.700 0.074 0.000 0.756 149 E HN 0.413 nan 8.360 nan 0.000 0.459 150 K N 0.122 120.614 120.400 0.153 0.000 2.148 150 K HA -0.160 4.161 4.320 0.001 0.000 0.204 150 K C 2.062 178.780 176.600 0.198 0.000 1.050 150 K CA 0.982 57.340 56.287 0.119 0.000 0.942 150 K CB -0.168 32.377 32.500 0.077 0.000 0.724 150 K HN 0.158 nan 8.250 nan 0.000 0.446 151 Y N 1.620 122.054 120.300 0.223 0.000 2.181 151 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 151 Y C 2.176 178.217 175.900 0.235 0.000 1.146 151 Y CA 1.241 59.522 58.100 0.302 0.000 1.164 151 Y CB -0.464 38.348 38.460 0.588 0.000 0.982 151 Y HN 0.008 nan 8.280 nan 0.000 0.515 152 A N -0.285 122.566 122.820 0.051 0.000 1.933 152 A HA -0.155 4.165 4.320 0.001 0.000 0.218 152 A C 2.356 179.893 177.584 -0.078 0.000 1.175 152 A CA 2.036 54.025 52.037 -0.079 0.000 0.628 152 A CB -1.366 17.666 19.000 0.054 0.000 0.814 152 A HN 0.367 nan 8.150 nan 0.000 0.444 153 V N 0.077 119.984 119.914 -0.012 0.000 2.343 153 V HA -0.288 3.832 4.120 0.001 0.000 0.247 153 V C 2.662 178.741 176.094 -0.024 0.000 1.051 153 V CA 2.283 64.579 62.300 -0.005 0.000 1.036 153 V CB -0.798 31.033 31.823 0.013 0.000 0.654 153 V HN 0.537 nan 8.190 nan 0.000 0.451 154 R N -0.487 119.989 120.500 -0.039 0.000 2.081 154 R HA -0.121 4.220 4.340 0.001 0.000 0.235 154 R C 2.239 178.491 176.300 -0.081 0.000 1.131 154 R CA 1.448 57.527 56.100 -0.035 0.000 0.960 154 R CB -0.617 29.686 30.300 0.005 0.000 0.856 154 R HN 0.413 nan 8.270 nan 0.000 0.436 155 V N 0.299 120.091 119.914 -0.203 0.000 2.392 155 V HA -0.173 3.947 4.120 0.001 0.000 0.249 155 V C 2.284 178.344 176.094 -0.057 0.000 1.059 155 V CA 2.099 64.299 62.300 -0.166 0.000 1.051 155 V CB -0.768 30.895 31.823 -0.266 0.000 0.658 155 V HN 0.547 nan 8.190 nan 0.000 0.455 156 G N -1.201 107.574 108.800 -0.041 0.000 2.598 156 G HA2 0.278 4.239 3.960 0.001 0.000 0.215 156 G HA3 0.278 4.239 3.960 0.001 0.000 0.215 156 G C 1.220 176.130 174.900 0.018 0.000 1.131 156 G CA 0.856 45.957 45.100 0.002 0.000 0.785 156 G HN 0.994 nan 8.290 nan 0.000 0.539 157 G N -1.734 107.073 108.800 0.012 0.000 2.184 157 G HA2 0.040 4.001 3.960 0.001 0.000 0.206 157 G HA3 0.040 4.001 3.960 0.001 0.000 0.206 157 G C 0.687 175.607 174.900 0.034 0.000 0.995 157 G CA 0.159 45.274 45.100 0.025 0.000 0.651 157 G HN 0.975 nan 8.290 nan 0.000 0.511 158 G N -0.531 108.288 108.800 0.032 0.000 2.547 158 G HA2 0.626 4.586 3.960 0.001 0.000 0.291 158 G HA3 0.626 4.586 3.960 0.001 0.000 0.291 158 G C -0.049 174.872 174.900 0.036 0.000 1.211 158 G CA -0.580 44.543 45.100 0.039 0.000 0.950 158 G HN 0.313 nan 8.290 nan 0.000 0.504 159 R N -0.617 119.908 120.500 0.041 0.000 2.787 159 R HA 0.311 4.652 4.340 0.001 0.000 0.271 159 R C -0.627 175.682 176.300 0.015 0.000 0.993 159 R CA -0.829 55.291 56.100 0.032 0.000 0.993 159 R CB 1.194 31.521 30.300 0.045 0.000 1.155 159 R HN 0.633 nan 8.270 nan 0.000 0.486 160 N N 0.474 119.179 118.700 0.008 0.000 2.430 160 N HA 0.159 4.899 4.740 0.001 0.000 0.292 160 N C -0.234 175.273 175.510 -0.005 0.000 1.051 160 N CA -0.532 52.528 53.050 0.017 0.000 0.917 160 N CB 1.157 39.670 38.487 0.042 0.000 1.164 160 N HN 0.394 nan 8.380 nan 0.000 0.484 161 H N 1.738 120.759 119.070 -0.082 0.000 2.523 161 H HA 0.289 4.846 4.556 0.001 0.000 0.317 161 H C 0.064 175.337 175.328 -0.092 0.000 1.511 161 H CA -0.679 55.301 56.048 -0.114 0.000 1.499 161 H CB 0.770 30.457 29.762 -0.125 0.000 1.742 161 H HN 0.555 nan 8.280 nan 0.000 0.750 162 R N 0.350 121.066 120.500 0.359 0.000 2.697 162 R HA -0.123 4.218 4.340 0.001 0.000 0.265 162 R C 0.388 176.675 176.300 -0.022 0.000 1.009 162 R CA 0.135 56.283 56.100 0.079 0.000 1.099 162 R CB 0.047 30.345 30.300 -0.004 0.000 0.965 162 R HN 0.628 nan 8.270 nan 0.000 0.428 163 Y N 1.325 121.518 120.300 -0.178 0.000 2.263 163 Y HA 0.040 4.591 4.550 0.001 0.000 0.292 163 Y C 1.054 176.826 175.900 -0.213 0.000 1.130 163 Y CA 2.019 60.041 58.100 -0.130 0.000 1.179 163 Y CB 0.307 38.768 38.460 0.001 0.000 0.998 163 Y HN 0.891 nan 8.280 nan 0.000 0.532 164 G N -2.064 106.529 108.800 -0.345 0.000 2.793 164 G HA2 0.189 4.149 3.960 0.001 0.000 0.248 164 G HA3 0.189 4.149 3.960 0.001 0.000 0.248 164 G C -0.375 174.305 174.900 -0.367 0.000 1.198 164 G CA -0.258 44.673 45.100 -0.283 0.000 0.865 164 G HN 0.010 nan 8.290 nan 0.000 0.534 165 L N 0.626 121.751 121.223 -0.163 0.000 2.558 165 L HA 0.201 4.541 4.340 0.001 0.000 0.225 165 L C 2.138 178.981 176.870 -0.045 0.000 1.128 165 L CA 0.564 55.361 54.840 -0.072 0.000 0.868 165 L CB -0.219 41.871 42.059 0.052 0.000 1.006 165 L HN 0.511 nan 8.230 nan 0.000 0.454 166 F N -0.892 119.096 119.950 0.062 0.000 2.776 166 F HA 0.120 4.647 4.527 0.001 0.000 0.300 166 F C 1.001 176.845 175.800 0.072 0.000 1.116 166 F CA -0.271 57.765 58.000 0.060 0.000 1.375 166 F CB -0.315 38.717 39.000 0.053 0.000 1.109 166 F HN 0.095 nan 8.300 nan 0.000 0.585 167 D N -0.367 119.824 120.400 -0.349 0.000 2.620 167 D HA 0.406 5.047 4.640 0.001 0.000 0.260 167 D C 0.392 176.642 176.300 -0.083 0.000 1.367 167 D CA -0.053 53.883 54.000 -0.106 0.000 0.805 167 D CB 0.453 41.174 40.800 -0.133 0.000 1.096 167 D HN 0.291 nan 8.370 nan 0.000 0.488 168 G N 0.192 108.929 108.800 -0.105 0.000 2.733 168 G HA2 0.420 4.381 3.960 0.001 0.000 0.297 168 G HA3 0.420 4.381 3.960 0.001 0.000 0.297 168 G C -1.524 173.318 174.900 -0.097 0.000 1.452 168 G CA -0.749 44.304 45.100 -0.079 0.000 0.940 168 G HN 0.037 nan 8.290 nan 0.000 0.547 169 I N 1.995 122.505 120.570 -0.101 0.000 2.297 169 I HA 0.429 4.600 4.170 0.001 0.000 0.291 169 I C -0.225 175.824 176.117 -0.112 0.000 1.033 169 I CA -0.658 60.567 61.300 -0.124 0.000 1.253 169 I CB 1.011 38.933 38.000 -0.131 0.000 1.396 169 I HN 0.336 nan 8.210 nan 0.000 0.476 170 L N 7.649 128.783 121.223 -0.149 0.000 2.471 170 L HA 0.420 4.760 4.340 0.001 0.000 0.263 170 L C -0.809 175.954 176.870 -0.178 0.000 0.985 170 L CA -0.531 54.234 54.840 -0.124 0.000 0.868 170 L CB 1.316 43.302 42.059 -0.122 0.000 1.203 170 L HN 0.417 nan 8.230 nan 0.000 0.429 171 L N 5.246 126.375 121.223 -0.157 0.000 2.407 171 L HA 0.244 4.584 4.340 0.001 0.000 0.282 171 L C 0.324 177.234 176.870 0.066 0.000 1.110 171 L CA 0.106 54.864 54.840 -0.138 0.000 0.863 171 L CB 0.178 42.189 42.059 -0.080 0.000 1.207 171 L HN 0.535 nan 8.230 nan 0.000 0.454 172 K N 1.844 122.426 120.400 0.303 0.000 2.148 172 K HA 0.127 4.448 4.320 0.001 0.000 0.239 172 K C 0.970 177.646 176.600 0.126 0.000 1.018 172 K CA -0.700 55.696 56.287 0.181 0.000 0.923 172 K CB 1.099 33.689 32.500 0.151 0.000 1.117 172 K HN 0.443 nan 8.250 nan 0.000 0.477 173 E N 0.904 121.134 120.200 0.050 0.000 2.097 173 E HA -0.293 4.057 4.350 0.001 0.000 0.196 173 E C 1.174 177.772 176.600 -0.003 0.000 1.000 173 E CA 1.530 57.945 56.400 0.026 0.000 0.804 173 E CB 0.098 29.805 29.700 0.011 0.000 0.740 173 E HN 0.395 nan 8.360 nan 0.000 0.454 174 N N -0.277 118.386 118.700 -0.062 0.000 2.223 174 N HA -0.133 4.607 4.740 0.001 0.000 0.185 174 N C 1.457 176.869 175.510 -0.163 0.000 1.016 174 N CA 1.199 54.167 53.050 -0.138 0.000 0.863 174 N CB -0.371 37.986 38.487 -0.216 0.000 0.983 174 N HN 0.422 nan 8.380 nan 0.000 0.429 175 H N -0.416 118.648 119.070 -0.010 0.000 2.395 175 H HA 0.081 4.637 4.556 0.001 0.000 0.299 175 H C 2.066 177.391 175.328 -0.005 0.000 1.070 175 H CA 0.801 56.844 56.048 -0.009 0.000 1.356 175 H CB 0.048 29.802 29.762 -0.013 0.000 1.401 175 H HN -0.076 nan 8.280 nan 0.000 0.524 176 V N 0.869 120.850 119.914 0.113 0.000 2.343 176 V HA -0.250 3.870 4.120 0.001 0.000 0.247 176 V C 2.172 178.287 176.094 0.036 0.000 1.051 176 V CA 1.855 64.194 62.300 0.065 0.000 1.036 176 V CB -0.322 31.532 31.823 0.052 0.000 0.654 176 V HN 0.369 nan 8.190 nan 0.000 0.451 177 R N 0.165 120.675 120.500 0.018 0.000 2.092 177 R HA -0.045 4.296 4.340 0.001 0.000 0.231 177 R C 2.408 178.710 176.300 0.003 0.000 1.119 177 R CA 1.376 57.479 56.100 0.004 0.000 0.970 177 R CB -0.566 29.727 30.300 -0.011 0.000 0.864 177 R HN 0.520 nan 8.270 nan 0.000 0.440 178 A N 0.990 123.811 122.820 0.002 0.000 1.969 178 A HA -0.017 4.304 4.320 0.001 0.000 0.218 178 A C 2.166 179.762 177.584 0.021 0.000 1.169 178 A CA 1.559 53.599 52.037 0.005 0.000 0.635 178 A CB -0.338 18.661 19.000 -0.002 0.000 0.810 178 A HN 0.374 nan 8.150 nan 0.000 0.445 179 A N -2.129 120.712 122.820 0.034 0.000 2.218 179 A HA 0.428 4.749 4.320 0.001 0.000 0.209 179 A C 1.731 179.328 177.584 0.022 0.000 1.168 179 A CA 1.173 53.229 52.037 0.031 0.000 0.804 179 A CB -0.639 18.385 19.000 0.040 0.000 0.834 179 A HN 1.833 nan 8.150 nan 0.000 0.482 180 G N -2.530 106.282 108.800 0.019 0.000 2.141 180 G HA2 0.323 4.283 3.960 0.001 0.000 0.242 180 G HA3 0.323 4.283 3.960 0.001 0.000 0.242 180 G C 0.828 175.737 174.900 0.015 0.000 0.982 180 G CA 0.275 45.383 45.100 0.014 0.000 0.662 180 G HN 2.264 nan 8.290 nan 0.000 0.527 181 G N -2.908 105.903 108.800 0.020 0.000 2.350 181 G HA2 0.441 4.401 3.960 0.001 0.000 0.305 181 G HA3 0.441 4.401 3.960 0.001 0.000 0.305 181 G C 0.405 175.320 174.900 0.024 0.000 1.479 181 G CA 0.104 45.216 45.100 0.020 0.000 0.949 181 G HN 1.036 nan 8.290 nan 0.000 0.651 182 V N 1.140 121.070 119.914 0.026 0.000 2.270 182 V HA 0.036 4.157 4.120 0.001 0.000 0.245 182 V C 3.059 179.166 176.094 0.020 0.000 1.043 182 V CA 3.249 65.565 62.300 0.028 0.000 1.014 182 V CB -0.907 30.936 31.823 0.034 0.000 0.645 182 V HN 1.249 nan 8.190 nan 0.000 0.447 183 G N -0.516 108.295 108.800 0.018 0.000 2.422 183 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 183 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 183 G C 1.422 176.328 174.900 0.010 0.000 1.146 183 G CA 0.967 46.074 45.100 0.013 0.000 0.769 183 G HN 0.532 nan 8.290 nan 0.000 0.547 184 E N 0.837 121.044 120.200 0.013 0.000 2.051 184 E HA 0.059 4.409 4.350 0.001 0.000 0.192 184 E C 2.827 179.434 176.600 0.011 0.000 0.991 184 E CA 1.217 57.623 56.400 0.011 0.000 0.799 184 E CB -0.485 29.223 29.700 0.014 0.000 0.748 184 E HN 0.355 nan 8.360 nan 0.000 0.449 185 A N 0.457 123.287 122.820 0.016 0.000 1.902 185 A HA -0.146 4.174 4.320 0.001 0.000 0.217 185 A C 2.482 180.064 177.584 -0.002 0.000 1.181 185 A CA 1.431 53.477 52.037 0.015 0.000 0.623 185 A CB -0.724 18.294 19.000 0.030 0.000 0.818 185 A HN 0.148 nan 8.150 nan 0.000 0.443 186 V N -0.054 119.859 119.914 -0.002 0.000 2.307 186 V HA -0.250 3.870 4.120 0.001 0.000 0.245 186 V C 2.628 178.715 176.094 -0.011 0.000 1.045 186 V CA 2.178 64.471 62.300 -0.011 0.000 1.024 186 V CB -0.807 31.013 31.823 -0.006 0.000 0.651 186 V HN 0.510 nan 8.190 nan 0.000 0.449 187 R N -0.382 120.116 120.500 -0.004 0.000 2.096 187 R HA -0.129 4.212 4.340 0.001 0.000 0.235 187 R C 2.570 178.867 176.300 -0.006 0.000 1.127 187 R CA 1.451 57.549 56.100 -0.004 0.000 0.968 187 R CB -0.314 29.986 30.300 0.000 0.000 0.861 187 R HN 0.483 nan 8.270 nan 0.000 0.440 188 R N 0.015 120.512 120.500 -0.005 0.000 2.073 188 R HA -0.073 4.268 4.340 0.001 0.000 0.234 188 R C 2.333 178.624 176.300 -0.015 0.000 1.134 188 R CA 1.398 57.494 56.100 -0.006 0.000 0.952 188 R CB -0.327 29.973 30.300 -0.001 0.000 0.850 188 R HN 0.195 nan 8.270 nan 0.000 0.433 189 A N 1.503 124.309 122.820 -0.024 0.000 1.902 189 A HA -0.144 4.177 4.320 0.001 0.000 0.217 189 A C 1.913 179.476 177.584 -0.036 0.000 1.181 189 A CA 1.211 53.224 52.037 -0.040 0.000 0.623 189 A CB -0.204 18.761 19.000 -0.059 0.000 0.818 189 A HN 0.069 nan 8.150 nan 0.000 0.443 190 K N -0.068 120.315 120.400 -0.028 0.000 2.147 190 K HA -0.061 4.259 4.320 0.001 0.000 0.205 190 K C 2.108 178.699 176.600 -0.015 0.000 1.049 190 K CA 1.217 57.490 56.287 -0.023 0.000 0.936 190 K CB -0.561 31.929 32.500 -0.016 0.000 0.722 190 K HN 0.474 nan 8.250 nan 0.000 0.446 191 A N 0.842 123.655 122.820 -0.012 0.000 2.066 191 A HA -0.064 4.256 4.320 0.001 0.000 0.218 191 A C 1.746 179.326 177.584 -0.007 0.000 1.157 191 A CA 1.057 53.090 52.037 -0.007 0.000 0.670 191 A CB 0.107 19.104 19.000 -0.005 0.000 0.804 191 A HN 0.097 nan 8.150 nan 0.000 0.453 192 R N -1.666 118.827 120.500 -0.012 0.000 2.539 192 R HA 0.317 4.657 4.340 0.001 0.000 0.342 192 R C 0.290 176.580 176.300 -0.018 0.000 0.941 192 R CA 0.525 56.619 56.100 -0.010 0.000 1.146 192 R CB -0.150 30.146 30.300 -0.007 0.000 1.541 192 R HN 0.369 nan 8.270 nan 0.000 0.525 193 A N 2.879 125.679 122.820 -0.033 0.000 2.483 193 A HA 0.333 4.654 4.320 0.001 0.000 0.238 193 A C -1.990 175.554 177.584 -0.066 0.000 1.070 193 A CA -0.604 51.396 52.037 -0.062 0.000 0.770 193 A CB -0.274 18.676 19.000 -0.082 0.000 1.008 193 A HN -0.097 nan 8.150 nan 0.000 0.497 194 P HA -0.011 nan 4.420 nan 0.000 0.262 194 P C 0.737 177.929 177.300 -0.180 0.000 1.182 194 P CA 0.326 63.331 63.100 -0.158 0.000 0.761 194 P CB 0.323 31.755 31.700 -0.448 0.000 0.795 195 H N 2.517 121.518 119.070 -0.114 0.000 2.518 195 H HA -0.163 4.393 4.556 0.001 0.000 0.289 195 H C 0.920 176.225 175.328 -0.038 0.000 1.051 195 H CA 1.451 57.472 56.048 -0.045 0.000 1.280 195 H CB -0.906 28.882 29.762 0.044 0.000 1.380 195 H HN 0.591 nan 8.280 nan 0.000 0.566 196 Y N -0.035 120.004 120.300 -0.436 0.000 2.466 196 Y HA 0.484 5.035 4.550 0.001 0.000 0.272 196 Y C 0.136 175.937 175.900 -0.165 0.000 1.169 196 Y CA -0.914 56.951 58.100 -0.391 0.000 1.285 196 Y CB -0.202 38.028 38.460 -0.384 0.000 1.078 196 Y HN -0.036 nan 8.280 nan 0.000 0.523 197 L N 1.568 122.490 121.223 -0.501 0.000 2.342 197 L HA 0.485 4.826 4.340 0.001 0.000 0.271 197 L C -0.197 176.559 176.870 -0.190 0.000 1.008 197 L CA -1.169 53.480 54.840 -0.318 0.000 0.818 197 L CB 2.161 43.980 42.059 -0.400 0.000 1.296 197 L HN -0.075 nan 8.230 nan 0.000 0.427 198 K N 1.177 121.500 120.400 -0.128 0.000 2.144 198 K HA 0.418 4.738 4.320 0.001 0.000 0.270 198 K C -0.908 175.637 176.600 -0.091 0.000 1.005 198 K CA -0.655 55.575 56.287 -0.094 0.000 0.932 198 K CB 2.051 34.504 32.500 -0.079 0.000 1.021 198 K HN 0.237 nan 8.250 nan 0.000 0.462 199 V N 3.064 122.933 119.914 -0.075 0.000 2.368 199 V HA 0.105 4.225 4.120 0.001 0.000 0.266 199 V C 0.137 176.198 176.094 -0.054 0.000 1.045 199 V CA -0.267 61.991 62.300 -0.070 0.000 0.899 199 V CB 0.652 32.438 31.823 -0.061 0.000 1.006 199 V HN 0.739 nan 8.190 nan 0.000 0.470 200 E N 4.041 124.209 120.200 -0.053 0.000 2.207 200 E HA 0.725 5.076 4.350 0.001 0.000 0.270 200 E C -1.619 174.960 176.600 -0.037 0.000 0.927 200 E CA -0.553 55.827 56.400 -0.034 0.000 0.799 200 E CB 2.368 32.062 29.700 -0.010 0.000 1.172 200 E HN 0.454 nan 8.360 nan 0.000 0.404 201 V N 3.248 123.149 119.914 -0.021 0.000 2.841 201 V HA 0.334 4.455 4.120 0.001 0.000 0.310 201 V C -1.408 174.686 176.094 0.001 0.000 1.090 201 V CA -0.552 61.740 62.300 -0.012 0.000 0.930 201 V CB 2.071 33.890 31.823 -0.006 0.000 1.014 201 V HN 0.809 nan 8.190 nan 0.000 0.425 202 E N 4.121 124.330 120.200 0.015 0.000 2.283 202 E HA 0.566 4.917 4.350 0.001 0.000 0.278 202 E C -0.756 175.875 176.600 0.051 0.000 1.027 202 E CA -0.410 56.005 56.400 0.025 0.000 0.843 202 E CB 2.007 31.725 29.700 0.030 0.000 1.062 202 E HN 0.706 nan 8.360 nan 0.000 0.401 203 V N 0.481 120.439 119.914 0.074 0.000 2.914 203 V HA 0.513 4.634 4.120 0.001 0.000 0.314 203 V C 0.120 176.386 176.094 0.287 0.000 1.084 203 V CA -0.931 61.455 62.300 0.144 0.000 0.963 203 V CB 2.053 33.964 31.823 0.147 0.000 1.025 203 V HN 0.657 nan 8.190 nan 0.000 0.432 204 R N 1.427 122.077 120.500 0.250 0.000 2.437 204 R HA 0.451 4.792 4.340 0.001 0.000 0.257 204 R C 0.383 176.667 176.300 -0.026 0.000 0.927 204 R CA 0.676 56.904 56.100 0.213 0.000 1.078 204 R CB 0.876 31.224 30.300 0.079 0.000 1.161 204 R HN 1.035 nan 8.270 nan 0.000 0.529 205 S N -2.045 113.670 115.700 0.025 0.000 2.625 205 S HA 0.284 4.754 4.470 0.001 0.000 0.271 205 S C 0.445 175.080 174.600 0.059 0.000 1.161 205 S CA -0.906 57.175 58.200 -0.198 0.000 0.820 205 S CB 0.901 64.037 63.200 -0.107 0.000 1.137 205 S HN -0.013 nan 8.310 nan 0.000 0.470 206 L N 0.600 121.816 121.223 -0.013 0.000 2.201 206 L HA -0.017 4.323 4.340 0.001 0.000 0.212 206 L C 2.299 179.220 176.870 0.086 0.000 1.105 206 L CA 1.310 56.222 54.840 0.120 0.000 0.775 206 L CB -0.563 41.535 42.059 0.065 0.000 0.913 206 L HN 0.707 nan 8.230 nan 0.000 0.440 207 E N 0.249 120.473 120.200 0.041 0.000 2.072 207 E HA -0.190 4.160 4.350 0.001 0.000 0.191 207 E C 2.059 178.689 176.600 0.050 0.000 0.985 207 E CA 0.997 57.417 56.400 0.034 0.000 0.801 207 E CB -0.065 29.643 29.700 0.013 0.000 0.750 207 E HN 0.408 nan 8.360 nan 0.000 0.452 208 E N -0.043 120.197 120.200 0.067 0.000 2.150 208 E HA -0.150 4.200 4.350 0.001 0.000 0.193 208 E C 1.968 178.621 176.600 0.088 0.000 0.985 208 E CA 0.525 56.970 56.400 0.075 0.000 0.814 208 E CB -0.086 29.668 29.700 0.089 0.000 0.752 208 E HN 0.110 nan 8.360 nan 0.000 0.466 209 L N 1.571 122.872 121.223 0.129 0.000 2.017 209 L HA -0.214 4.127 4.340 0.001 0.000 0.208 209 L C 2.224 179.131 176.870 0.062 0.000 1.073 209 L CA 1.957 56.861 54.840 0.106 0.000 0.745 209 L CB -0.321 41.828 42.059 0.151 0.000 0.894 209 L HN -0.046 nan 8.230 nan 0.000 0.432 210 E N 0.094 120.329 120.200 0.059 0.000 2.077 210 E HA -0.235 4.116 4.350 0.001 0.000 0.193 210 E C 2.063 178.680 176.600 0.030 0.000 0.989 210 E CA 1.731 58.154 56.400 0.039 0.000 0.800 210 E CB -0.210 29.510 29.700 0.034 0.000 0.746 210 E HN 0.655 nan 8.360 nan 0.000 0.452 211 E N -0.232 119.987 120.200 0.032 0.000 2.058 211 E HA -0.232 4.119 4.350 0.001 0.000 0.194 211 E C 2.033 178.645 176.600 0.021 0.000 0.997 211 E CA 1.104 57.519 56.400 0.025 0.000 0.801 211 E CB -0.261 29.455 29.700 0.027 0.000 0.746 211 E HN 0.386 nan 8.360 nan 0.000 0.450 212 A N 1.177 124.012 122.820 0.025 0.000 1.883 212 A HA -0.189 4.131 4.320 0.001 0.000 0.217 212 A C 2.215 179.805 177.584 0.010 0.000 1.186 212 A CA 1.193 53.240 52.037 0.016 0.000 0.624 212 A CB -0.752 18.258 19.000 0.017 0.000 0.822 212 A HN 0.138 nan 8.150 nan 0.000 0.444 213 L N -0.518 120.713 121.223 0.013 0.000 2.012 213 L HA -0.206 4.135 4.340 0.001 0.000 0.210 213 L C 2.676 179.551 176.870 0.008 0.000 1.073 213 L CA 1.625 56.471 54.840 0.009 0.000 0.748 213 L CB -0.588 41.478 42.059 0.012 0.000 0.891 213 L HN 0.435 nan 8.230 nan 0.000 0.431 214 E N 0.003 120.209 120.200 0.010 0.000 2.204 214 E HA -0.147 4.203 4.350 0.001 0.000 0.194 214 E C 2.055 178.659 176.600 0.006 0.000 0.989 214 E CA 1.171 57.576 56.400 0.008 0.000 0.824 214 E CB -0.047 29.659 29.700 0.010 0.000 0.756 214 E HN 0.483 nan 8.360 nan 0.000 0.477 215 A N 0.330 123.154 122.820 0.006 0.000 2.208 215 A HA 0.262 4.583 4.320 0.001 0.000 0.209 215 A C 1.613 179.197 177.584 -0.001 0.000 1.161 215 A CA 0.933 52.971 52.037 0.003 0.000 0.782 215 A CB -0.051 18.951 19.000 0.003 0.000 0.816 215 A HN 0.284 nan 8.150 nan 0.000 0.477 216 G N -1.792 107.008 108.800 -0.001 0.000 2.130 216 G HA2 0.160 4.120 3.960 0.001 0.000 0.216 216 G HA3 0.160 4.120 3.960 0.001 0.000 0.216 216 G C 0.360 175.255 174.900 -0.009 0.000 0.999 216 G CA 0.142 45.239 45.100 -0.004 0.000 0.686 216 G HN 1.526 nan 8.290 nan 0.000 0.515 217 A N -0.154 122.661 122.820 -0.009 0.000 2.520 217 A HA 0.492 4.812 4.320 0.001 0.000 0.235 217 A C 1.238 178.812 177.584 -0.016 0.000 1.065 217 A CA 0.987 53.015 52.037 -0.015 0.000 0.764 217 A CB 0.330 19.323 19.000 -0.012 0.000 1.002 217 A HN 0.234 nan 8.150 nan 0.000 0.502 218 D N -0.120 120.266 120.400 -0.023 0.000 2.271 218 D HA 0.143 4.783 4.640 0.001 0.000 0.206 218 D C -0.273 176.015 176.300 -0.020 0.000 0.967 218 D CA 0.935 54.921 54.000 -0.023 0.000 0.867 218 D CB 0.150 40.929 40.800 -0.034 0.000 0.960 218 D HN 0.262 nan 8.370 nan 0.000 0.509 219 L N 0.707 121.916 121.223 -0.023 0.000 2.431 219 L HA 0.457 4.797 4.340 0.001 0.000 0.266 219 L C -1.188 175.672 176.870 -0.016 0.000 0.978 219 L CA -0.606 54.221 54.840 -0.021 0.000 0.822 219 L CB 2.467 44.503 42.059 -0.039 0.000 1.310 219 L HN -0.211 nan 8.230 nan 0.000 0.409 220 I N 4.504 125.065 120.570 -0.014 0.000 2.499 220 I HA 0.420 4.591 4.170 0.001 0.000 0.288 220 I C -0.969 175.123 176.117 -0.043 0.000 1.048 220 I CA -0.642 60.641 61.300 -0.028 0.000 1.062 220 I CB 2.221 40.200 38.000 -0.036 0.000 1.238 220 I HN 0.390 nan 8.210 nan 0.000 0.426 221 L N 7.233 128.431 121.223 -0.043 0.000 2.265 221 L HA 0.521 4.861 4.340 0.001 0.000 0.289 221 L C -0.902 175.899 176.870 -0.116 0.000 1.033 221 L CA -0.561 54.246 54.840 -0.054 0.000 0.814 221 L CB 0.838 42.889 42.059 -0.014 0.000 1.203 221 L HN 0.523 nan 8.230 nan 0.000 0.423 222 L N 4.771 125.853 121.223 -0.234 0.000 2.283 222 L HA 0.243 4.584 4.340 0.001 0.000 0.287 222 L C -0.260 176.512 176.870 -0.164 0.000 1.073 222 L CA -0.331 54.205 54.840 -0.507 0.000 0.822 222 L CB 0.521 42.018 42.059 -0.936 0.000 1.186 222 L HN 0.570 nan 8.230 nan 0.000 0.436 223 D N 4.527 124.975 120.400 0.079 0.000 2.365 223 D HA 0.024 4.665 4.640 0.001 0.000 0.237 223 D C 0.594 177.059 176.300 0.275 0.000 1.190 223 D CA -0.063 54.033 54.000 0.159 0.000 0.867 223 D CB 0.288 41.166 40.800 0.130 0.000 1.050 223 D HN 0.455 nan 8.370 nan 0.000 0.491 224 N N 2.977 121.792 118.700 0.193 0.000 2.727 224 N HA -0.244 4.496 4.740 0.001 0.000 0.249 224 N C -1.175 174.487 175.510 0.253 0.000 1.048 224 N CA 0.269 53.424 53.050 0.175 0.000 0.714 224 N CB -1.467 37.081 38.487 0.102 0.000 0.959 224 N HN 0.230 nan 8.380 nan 0.000 0.544 225 F N 1.065 121.023 119.950 0.014 0.000 2.456 225 F HA 0.336 4.863 4.527 0.000 0.000 0.358 225 F C -1.080 174.728 175.800 0.013 0.000 1.095 225 F CA -1.893 56.114 58.000 0.013 0.000 1.216 225 F CB 0.262 39.271 39.000 0.014 0.000 1.125 225 F HN 0.078 nan 8.300 nan 0.000 0.549 226 P HA -0.020 nan 4.420 nan 0.000 0.272 226 P C 0.948 178.309 177.300 0.102 0.000 1.230 226 P CA -0.373 62.768 63.100 0.068 0.000 0.788 226 P CB 1.036 32.740 31.700 0.006 0.000 0.949 227 L N 2.016 123.284 121.223 0.076 0.000 2.021 227 L HA -0.259 4.082 4.340 0.001 0.000 0.215 227 L C 2.130 179.043 176.870 0.072 0.000 1.074 227 L CA 2.214 57.097 54.840 0.072 0.000 0.760 227 L CB -1.431 40.656 42.059 0.047 0.000 0.889 227 L HN 0.292 nan 8.230 nan 0.000 0.433 228 E N -0.013 120.218 120.200 0.052 0.000 2.070 228 E HA -0.214 4.137 4.350 0.001 0.000 0.197 228 E C 2.235 178.876 176.600 0.068 0.000 1.004 228 E CA 1.707 58.133 56.400 0.044 0.000 0.805 228 E CB -0.831 28.883 29.700 0.022 0.000 0.744 228 E HN 0.632 nan 8.360 nan 0.000 0.451 229 A N 0.594 123.464 122.820 0.083 0.000 1.902 229 A HA -0.134 4.187 4.320 0.001 0.000 0.217 229 A C 2.277 180.043 177.584 0.304 0.000 1.181 229 A CA 1.137 53.260 52.037 0.144 0.000 0.623 229 A CB -0.720 18.284 19.000 0.006 0.000 0.818 229 A HN 0.208 nan 8.150 nan 0.000 0.443 230 L N -0.924 120.477 121.223 0.296 0.000 2.013 230 L HA -0.253 4.087 4.340 0.001 0.000 0.212 230 L C 2.965 179.894 176.870 0.100 0.000 1.073 230 L CA 1.742 56.697 54.840 0.192 0.000 0.753 230 L CB -0.476 41.655 42.059 0.119 0.000 0.890 230 L HN 0.413 nan 8.230 nan 0.000 0.432 231 R N -0.399 120.151 120.500 0.082 0.000 2.091 231 R HA -0.237 4.104 4.340 0.001 0.000 0.238 231 R C 2.191 178.522 176.300 0.052 0.000 1.136 231 R CA 1.697 57.827 56.100 0.050 0.000 0.959 231 R CB -0.319 30.005 30.300 0.041 0.000 0.856 231 R HN 0.263 nan 8.270 nan 0.000 0.437 232 E N 0.912 121.156 120.200 0.073 0.000 2.110 232 E HA -0.132 4.219 4.350 0.001 0.000 0.193 232 E C 1.761 178.406 176.600 0.076 0.000 0.988 232 E CA 1.564 58.005 56.400 0.068 0.000 0.804 232 E CB -0.143 29.601 29.700 0.074 0.000 0.745 232 E HN 0.321 nan 8.360 nan 0.000 0.458 233 A N 0.016 122.900 122.820 0.107 0.000 1.877 233 A HA -0.135 4.186 4.320 0.001 0.000 0.216 233 A C 2.514 180.110 177.584 0.021 0.000 1.186 233 A CA 1.665 53.749 52.037 0.077 0.000 0.620 233 A CB -0.816 18.207 19.000 0.039 0.000 0.822 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 V N 0.049 119.969 119.914 0.009 0.000 2.343 234 V HA -0.262 3.859 4.120 0.001 0.000 0.247 234 V C 2.654 178.750 176.094 0.003 0.000 1.051 234 V CA 2.304 64.601 62.300 -0.005 0.000 1.036 234 V CB -0.815 31.003 31.823 -0.009 0.000 0.654 234 V HN 0.651 nan 8.190 nan 0.000 0.451 235 R N -0.064 120.444 120.500 0.013 0.000 2.080 235 R HA -0.176 4.164 4.340 0.001 0.000 0.236 235 R C 2.600 178.908 176.300 0.013 0.000 1.137 235 R CA 1.788 57.895 56.100 0.012 0.000 0.943 235 R CB -0.203 30.107 30.300 0.017 0.000 0.846 235 R HN 0.436 nan 8.270 nan 0.000 0.431 236 R N -0.234 120.278 120.500 0.020 0.000 2.080 236 R HA -0.123 4.218 4.340 0.001 0.000 0.236 236 R C 2.328 178.636 176.300 0.013 0.000 1.137 236 R CA 1.838 57.950 56.100 0.020 0.000 0.943 236 R CB -0.607 29.712 30.300 0.032 0.000 0.846 236 R HN 0.123 nan 8.270 nan 0.000 0.431 237 V N 0.369 120.289 119.914 0.010 0.000 2.392 237 V HA -0.151 3.970 4.120 0.001 0.000 0.249 237 V C 1.494 177.588 176.094 -0.000 0.000 1.059 237 V CA 1.688 63.990 62.300 0.002 0.000 1.051 237 V CB -1.155 30.664 31.823 -0.007 0.000 0.658 237 V HN 0.786 nan 8.190 nan 0.000 0.455 238 G N -0.076 108.723 108.800 -0.001 0.000 2.390 238 G HA2 -0.081 3.880 3.960 0.001 0.000 0.299 238 G HA3 -0.081 3.880 3.960 0.001 0.000 0.299 238 G C 1.022 175.918 174.900 -0.006 0.000 1.002 238 G CA 0.672 45.770 45.100 -0.003 0.000 0.979 238 G HN 1.719 nan 8.290 nan 0.000 0.513 239 G N -1.347 107.447 108.800 -0.010 0.000 2.168 239 G HA2 -0.373 3.587 3.960 0.001 0.000 0.263 239 G HA3 -0.373 3.587 3.960 0.001 0.000 0.263 239 G C 1.248 176.144 174.900 -0.006 0.000 0.977 239 G CA 1.301 46.394 45.100 -0.011 0.000 0.659 239 G HN 0.895 nan 8.290 nan 0.000 0.533 240 R N -1.106 119.392 120.500 -0.004 0.000 2.096 240 R HA 0.255 4.595 4.340 0.001 0.000 0.235 240 R C 0.830 177.130 176.300 -0.000 0.000 1.127 240 R CA 1.563 57.663 56.100 -0.001 0.000 0.968 240 R CB 0.111 30.411 30.300 0.000 0.000 0.861 240 R HN 0.383 nan 8.270 nan 0.000 0.440 241 V N 0.289 120.203 119.914 -0.000 0.000 3.012 241 V HA 0.257 4.378 4.120 0.001 0.000 0.307 241 V C -2.504 173.597 176.094 0.011 0.000 1.166 241 V CA -2.186 60.117 62.300 0.004 0.000 0.974 241 V CB 2.471 34.294 31.823 0.000 0.000 1.040 241 V HN -0.061 nan 8.190 nan 0.000 0.428 242 P HA 0.334 nan 4.420 nan 0.000 0.268 242 P C -1.192 176.145 177.300 0.062 0.000 1.205 242 P CA 0.043 63.185 63.100 0.070 0.000 0.771 242 P CB 0.391 32.191 31.700 0.168 0.000 0.858 243 L N 2.338 123.590 121.223 0.049 0.000 2.322 243 L HA 0.451 4.792 4.340 0.001 0.000 0.281 243 L C 0.502 177.413 176.870 0.069 0.000 1.014 243 L CA -0.499 54.350 54.840 0.015 0.000 0.815 243 L CB 1.711 43.743 42.059 -0.044 0.000 1.247 243 L HN 0.347 nan 8.230 nan 0.000 0.421 244 E N 2.668 122.899 120.200 0.051 0.000 2.155 244 E HA 0.611 4.961 4.350 0.001 0.000 0.264 244 E C -1.102 175.497 176.600 -0.001 0.000 0.886 244 E CA -0.653 55.798 56.400 0.085 0.000 0.752 244 E CB 1.802 31.547 29.700 0.075 0.000 1.133 244 E HN 0.684 nan 8.360 nan 0.000 0.414 245 A N 3.447 126.269 122.820 0.003 0.000 2.301 245 A HA 0.623 4.943 4.320 0.001 0.000 0.312 245 A C -0.393 177.191 177.584 0.001 0.000 1.182 245 A CA -0.360 51.659 52.037 -0.031 0.000 0.826 245 A CB 1.623 20.610 19.000 -0.020 0.000 1.134 245 A HN 0.507 nan 8.150 nan 0.000 0.501 246 S N -0.117 115.581 115.700 -0.002 0.000 2.671 246 S HA 0.826 5.296 4.470 0.001 0.000 0.277 246 S C -0.462 174.153 174.600 0.026 0.000 1.165 246 S CA 0.391 58.595 58.200 0.006 0.000 0.822 246 S CB 1.606 64.802 63.200 -0.006 0.000 1.150 246 S HN 2.652 nan 8.310 nan 0.000 0.479 247 G N 2.219 111.029 108.800 0.017 0.000 3.445 247 G HA2 -0.069 3.892 3.960 0.001 0.000 0.686 247 G HA3 -0.069 3.892 3.960 0.001 0.000 0.686 247 G C -0.396 174.527 174.900 0.039 0.000 1.113 247 G CA -0.230 44.888 45.100 0.031 0.000 0.974 247 G HN 1.233 nan 8.290 nan 0.000 0.492 248 N N 0.240 118.959 118.700 0.031 0.000 2.689 248 N HA -0.184 4.557 4.740 0.001 0.000 0.263 248 N C 1.005 176.554 175.510 0.064 0.000 0.987 248 N CA 0.699 53.776 53.050 0.044 0.000 0.782 248 N CB -0.244 38.270 38.487 0.044 0.000 0.903 248 N HN 0.611 nan 8.380 nan 0.000 0.547 249 M N 0.830 120.469 119.600 0.066 0.000 2.243 249 M HA 0.166 4.646 4.480 0.001 0.000 0.341 249 M C 1.153 177.570 176.300 0.195 0.000 1.130 249 M CA 0.582 55.952 55.300 0.116 0.000 1.162 249 M CB 0.618 33.259 32.600 0.068 0.000 1.497 249 M HN 0.403 nan 8.290 nan 0.000 0.456 250 T N -0.987 113.708 114.554 0.235 0.000 2.841 250 T HA 0.573 4.923 4.350 0.001 0.000 0.296 250 T C 1.070 175.853 174.700 0.138 0.000 1.166 250 T CA -1.011 61.206 62.100 0.195 0.000 1.007 250 T CB 1.151 70.070 68.868 0.085 0.000 1.253 250 T HN 0.527 nan 8.240 nan 0.000 0.511 251 L N 0.305 121.446 121.223 -0.138 0.000 2.042 251 L HA -0.061 4.279 4.340 0.001 0.000 0.210 251 L C 2.947 179.760 176.870 -0.094 0.000 1.076 251 L CA 1.883 56.529 54.840 -0.324 0.000 0.749 251 L CB -0.490 41.343 42.059 -0.376 0.000 0.893 251 L HN 0.897 nan 8.230 nan 0.000 0.432 252 E N 0.411 120.587 120.200 -0.041 0.000 2.051 252 E HA -0.232 4.118 4.350 0.001 0.000 0.192 252 E C 2.388 179.002 176.600 0.024 0.000 0.991 252 E CA 1.157 57.551 56.400 -0.009 0.000 0.799 252 E CB 0.101 29.800 29.700 -0.002 0.000 0.748 252 E HN 0.379 nan 8.360 nan 0.000 0.449 253 R N -0.139 120.392 120.500 0.052 0.000 2.092 253 R HA -0.071 4.270 4.340 0.001 0.000 0.231 253 R C 2.407 178.759 176.300 0.086 0.000 1.119 253 R CA 0.960 57.102 56.100 0.070 0.000 0.970 253 R CB -0.257 30.093 30.300 0.083 0.000 0.864 253 R HN 0.166 nan 8.270 nan 0.000 0.440 254 A N 1.548 124.447 122.820 0.131 0.000 1.933 254 A HA -0.208 4.113 4.320 0.001 0.000 0.218 254 A C 2.077 179.715 177.584 0.091 0.000 1.175 254 A CA 1.481 53.611 52.037 0.155 0.000 0.628 254 A CB -0.324 18.875 19.000 0.331 0.000 0.814 254 A HN 0.224 nan 8.150 nan 0.000 0.444 255 K N -0.344 120.089 120.400 0.055 0.000 2.097 255 K HA -0.020 4.300 4.320 0.001 0.000 0.205 255 K C 2.131 178.745 176.600 0.023 0.000 1.050 255 K CA 1.119 57.422 56.287 0.026 0.000 0.938 255 K CB -0.316 32.185 32.500 0.001 0.000 0.718 255 K HN 0.342 nan 8.250 nan 0.000 0.442 256 A N 1.164 124.001 122.820 0.028 0.000 1.877 256 A HA -0.089 4.232 4.320 0.001 0.000 0.216 256 A C 2.350 179.950 177.584 0.027 0.000 1.186 256 A CA 1.819 53.871 52.037 0.026 0.000 0.620 256 A CB -0.865 18.154 19.000 0.031 0.000 0.822 256 A HN 0.475 nan 8.150 nan 0.000 0.443 257 A N -0.102 122.740 122.820 0.036 0.000 1.902 257 A HA 0.130 4.450 4.320 0.001 0.000 0.217 257 A C 2.518 180.108 177.584 0.011 0.000 1.181 257 A CA 2.231 54.284 52.037 0.027 0.000 0.623 257 A CB -1.060 17.961 19.000 0.034 0.000 0.818 257 A HN 1.077 nan 8.150 nan 0.000 0.443 258 A N -0.049 122.779 122.820 0.014 0.000 1.902 258 A HA -0.183 4.137 4.320 0.001 0.000 0.217 258 A C 1.881 179.460 177.584 -0.009 0.000 1.181 258 A CA 1.623 53.658 52.037 -0.003 0.000 0.623 258 A CB -0.562 18.441 19.000 0.005 0.000 0.818 258 A HN 0.649 nan 8.150 nan 0.000 0.443 259 E N -0.248 119.951 120.200 -0.001 0.000 2.274 259 E HA 0.001 4.351 4.350 0.001 0.000 0.194 259 E C 2.051 178.650 176.600 -0.002 0.000 0.996 259 E CA 0.602 57.001 56.400 -0.003 0.000 0.840 259 E CB -0.216 29.485 29.700 0.002 0.000 0.772 259 E HN 0.632 nan 8.360 nan 0.000 0.491 260 A N 0.588 123.410 122.820 0.002 0.000 2.014 260 A HA 0.118 4.439 4.320 0.001 0.000 0.218 260 A C 1.887 179.467 177.584 -0.006 0.000 1.163 260 A CA 1.242 53.282 52.037 0.005 0.000 0.652 260 A CB -0.127 18.881 19.000 0.015 0.000 0.808 260 A HN 0.363 nan 8.150 nan 0.000 0.449 261 G N -1.574 107.215 108.800 -0.018 0.000 2.183 261 G HA2 -0.013 3.948 3.960 0.001 0.000 0.168 261 G HA3 -0.013 3.948 3.960 0.001 0.000 0.168 261 G C 0.324 175.195 174.900 -0.048 0.000 1.008 261 G CA 0.228 45.310 45.100 -0.031 0.000 0.677 261 G HN 1.560 nan 8.290 nan 0.000 0.498 262 V N -1.896 117.989 119.914 -0.049 0.000 3.185 262 V HA 0.539 4.660 4.120 0.001 0.000 0.305 262 V C 1.048 177.074 176.094 -0.113 0.000 1.090 262 V CA 0.689 62.951 62.300 -0.063 0.000 1.107 262 V CB 1.204 33.001 31.823 -0.045 0.000 1.061 262 V HN 0.100 nan 8.190 nan 0.000 0.480 263 D N 0.251 120.557 120.400 -0.157 0.000 2.301 263 D HA 0.134 4.775 4.640 0.001 0.000 0.206 263 D C -0.390 175.494 176.300 -0.694 0.000 0.979 263 D CA 1.421 55.178 54.000 -0.405 0.000 0.874 263 D CB 0.349 40.911 40.800 -0.396 0.000 0.968 263 D HN 0.686 nan 8.370 nan 0.000 0.510 264 Y N -0.475 119.804 120.300 -0.036 0.000 2.562 264 Y HA 0.393 4.943 4.550 0.001 0.000 0.345 264 Y C -0.491 175.394 175.900 -0.025 0.000 1.045 264 Y CA -1.023 57.057 58.100 -0.033 0.000 1.028 264 Y CB 2.280 40.710 38.460 -0.050 0.000 1.297 264 Y HN -0.422 nan 8.280 nan 0.000 0.463 265 V N 1.858 121.861 119.914 0.148 0.000 2.447 265 V HA 0.376 4.496 4.120 0.001 0.000 0.292 265 V C -0.499 175.625 176.094 0.051 0.000 1.021 265 V CA -0.749 61.597 62.300 0.078 0.000 0.850 265 V CB 1.633 33.497 31.823 0.068 0.000 1.005 265 V HN 0.764 nan 8.190 nan 0.000 0.426 266 S N 4.733 120.451 115.700 0.031 0.000 2.499 266 S HA 0.648 5.118 4.470 0.001 0.000 0.279 266 S C -0.573 173.984 174.600 -0.071 0.000 1.219 266 S CA -0.390 57.809 58.200 -0.003 0.000 1.062 266 S CB 1.128 64.345 63.200 0.028 0.000 0.978 266 S HN 0.513 nan 8.310 nan 0.000 0.489 267 V N 5.724 125.555 119.914 -0.138 0.000 2.349 267 V HA 0.421 4.542 4.120 0.001 0.000 0.284 267 V C 1.403 177.394 176.094 -0.172 0.000 1.014 267 V CA -0.413 61.745 62.300 -0.237 0.000 0.826 267 V CB 0.845 32.334 31.823 -0.557 0.000 1.009 267 V HN 1.055 nan 8.190 nan 0.000 0.431 268 G N 3.337 112.068 108.800 -0.115 0.000 2.422 268 G HA2 -0.141 3.819 3.960 0.001 0.000 0.218 268 G HA3 -0.141 3.819 3.960 0.001 0.000 0.218 268 G C 1.580 176.472 174.900 -0.014 0.000 1.140 268 G CA 1.093 46.146 45.100 -0.078 0.000 0.775 268 G HN 0.854 nan 8.290 nan 0.000 0.545 269 A N 0.887 123.693 122.820 -0.023 0.000 1.986 269 A HA -0.017 4.304 4.320 0.001 0.000 0.220 269 A C 2.386 179.978 177.584 0.014 0.000 1.171 269 A CA 1.313 53.371 52.037 0.035 0.000 0.640 269 A CB -0.384 18.646 19.000 0.050 0.000 0.811 269 A HN 0.388 nan 8.150 nan 0.000 0.451 270 L N -0.552 120.632 121.223 -0.066 0.000 2.043 270 L HA -0.214 4.127 4.340 0.001 0.000 0.212 270 L C 2.604 179.478 176.870 0.007 0.000 1.075 270 L CA 2.057 56.876 54.840 -0.035 0.000 0.752 270 L CB -0.808 41.204 42.059 -0.078 0.000 0.891 270 L HN 0.697 nan 8.230 nan 0.000 0.432 271 T N -7.145 107.419 114.554 0.017 0.000 3.003 271 T HA 0.008 4.359 4.350 0.001 0.000 0.261 271 T C 1.387 176.128 174.700 0.068 0.000 1.003 271 T CA -0.086 62.032 62.100 0.030 0.000 0.917 271 T CB 0.009 68.887 68.868 0.016 0.000 1.084 271 T HN 0.245 nan 8.240 nan 0.000 0.522 272 H N 2.154 121.205 119.070 -0.031 0.000 2.553 272 H HA 0.347 4.903 4.556 0.001 0.000 0.276 272 H C 1.321 176.639 175.328 -0.016 0.000 0.979 272 H CA 1.059 57.091 56.048 -0.026 0.000 1.268 272 H CB 0.625 30.369 29.762 -0.030 0.000 1.450 272 H HN 0.428 nan 8.280 nan 0.000 0.527 273 S N -1.077 114.606 115.700 -0.028 0.000 3.093 273 S HA 0.497 4.967 4.470 0.001 0.000 0.251 273 S C 0.172 174.763 174.600 -0.014 0.000 0.905 273 S CA -0.199 57.958 58.200 -0.072 0.000 1.124 273 S CB -0.176 62.999 63.200 -0.040 0.000 1.124 273 S HN 0.450 nan 8.310 nan 0.000 0.574 274 A N 2.320 125.140 122.820 0.000 0.000 2.454 274 A HA 0.477 4.797 4.320 0.001 0.000 0.260 274 A C 0.409 177.992 177.584 -0.002 0.000 1.106 274 A CA -0.258 51.790 52.037 0.019 0.000 0.780 274 A CB 0.226 19.242 19.000 0.027 0.000 1.044 274 A HN 0.569 nan 8.150 nan 0.000 0.498 275 K N 2.653 123.056 120.400 0.005 0.000 2.382 275 K HA 0.408 4.728 4.320 0.001 0.000 0.275 275 K C 0.414 177.011 176.600 -0.005 0.000 1.009 275 K CA 0.014 56.298 56.287 -0.006 0.000 0.970 275 K CB 0.518 33.018 32.500 -0.000 0.000 0.934 275 K HN 0.799 nan 8.250 nan 0.000 0.479 276 A N 3.855 126.667 122.820 -0.014 0.000 2.445 276 A HA 0.139 4.460 4.320 0.001 0.000 0.242 276 A C -0.407 177.175 177.584 -0.004 0.000 1.075 276 A CA -0.483 51.546 52.037 -0.013 0.000 0.777 276 A CB 0.241 19.227 19.000 -0.024 0.000 1.013 276 A HN 0.709 nan 8.150 nan 0.000 0.493 277 L N 1.267 122.492 121.223 0.002 0.000 2.380 277 L HA 0.252 4.592 4.340 0.001 0.000 0.273 277 L C 0.096 176.971 176.870 0.008 0.000 1.138 277 L CA -0.070 54.775 54.840 0.009 0.000 0.832 277 L CB 0.820 42.889 42.059 0.016 0.000 1.124 277 L HN 0.688 nan 8.230 nan 0.000 0.454 278 D N 5.371 125.777 120.400 0.009 0.000 2.359 278 D HA 0.263 4.903 4.640 0.001 0.000 0.250 278 D C -1.012 175.298 176.300 0.016 0.000 1.264 278 D CA 0.308 54.314 54.000 0.009 0.000 0.911 278 D CB -0.163 40.641 40.800 0.007 0.000 1.056 278 D HN 0.413 nan 8.370 nan 0.000 0.499 279 L N 2.153 123.388 121.223 0.020 0.000 2.370 279 L HA 0.537 4.878 4.340 0.001 0.000 0.266 279 L C -0.005 176.886 176.870 0.034 0.000 1.002 279 L CA -0.912 53.948 54.840 0.032 0.000 0.818 279 L CB 2.153 44.238 42.059 0.043 0.000 1.325 279 L HN 0.294 nan 8.230 nan 0.000 0.418 280 S N 1.615 117.340 115.700 0.041 0.000 2.569 280 S HA 0.694 5.165 4.470 0.001 0.000 0.280 280 S C -1.209 173.426 174.600 0.058 0.000 1.111 280 S CA -0.804 57.422 58.200 0.043 0.000 0.887 280 S CB 2.263 65.480 63.200 0.029 0.000 1.095 280 S HN 0.475 nan 8.310 nan 0.000 0.476 281 L N 2.420 123.685 121.223 0.070 0.000 2.257 281 L HA 0.662 5.002 4.340 0.001 0.000 0.290 281 L C -1.028 175.872 176.870 0.050 0.000 1.044 281 L CA -0.716 54.174 54.840 0.082 0.000 0.810 281 L CB 0.913 43.051 42.059 0.132 0.000 1.193 281 L HN 0.794 nan 8.230 nan 0.000 0.425 282 L N 6.734 127.975 121.223 0.030 0.000 2.262 282 L HA 0.471 4.812 4.340 0.001 0.000 0.288 282 L C -0.822 176.051 176.870 0.006 0.000 1.035 282 L CA -0.175 54.675 54.840 0.015 0.000 0.820 282 L CB 1.344 43.407 42.059 0.007 0.000 1.204 282 L HN 0.392 nan 8.230 nan 0.000 0.424 283 V N 6.699 126.619 119.914 0.009 0.000 2.405 283 V HA 0.077 4.197 4.120 0.001 0.000 0.264 283 V C 1.245 177.336 176.094 -0.004 0.000 1.048 283 V CA 0.259 62.560 62.300 0.002 0.000 0.966 283 V CB 0.938 32.767 31.823 0.010 0.000 1.015 283 V HN 0.767 nan 8.190 nan 0.000 0.477 284 V N 2.568 122.475 119.914 -0.012 0.000 2.788 284 V HA 0.326 4.446 4.120 0.001 0.000 0.251 284 V C 0.742 176.830 176.094 -0.011 0.000 1.068 284 V CA 0.780 63.073 62.300 -0.012 0.000 1.090 284 V CB -0.273 31.538 31.823 -0.019 0.000 0.710 284 V HN 0.712 nan 8.190 nan 0.000 0.467 285 R N 0.786 121.279 120.500 -0.012 0.000 2.535 285 R HA 0.508 4.849 4.340 0.001 0.000 0.274 285 R C -3.054 173.241 176.300 -0.008 0.000 1.090 285 R CA -1.798 54.297 56.100 -0.009 0.000 0.930 285 R CB 1.663 31.956 30.300 -0.012 0.000 1.223 285 R HN 0.193 nan 8.270 nan 0.000 0.441 286 P HA 0.000 nan 4.420 nan 0.000 0.216 286 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 286 P CB 0.000 31.701 31.700 0.001 0.000 0.726