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 1ys7_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPRVLVVDDD SDVLASLERG LRLSGFEVAT AVDGAEALRS ATENRPDAIV DATA SEQUENCE LDINMPVLDG VSVVTALRAM DNDVPVCVLS ARSSVDDRVA GLEAGADDYL DATA SEQUENCE VKPFVLAELV ARVKALLRRR GSTATSSSET ITVGPLEVDI PGRRARVNGV DATA SEQUENCE DVDLTKREFD LLAVLAEHKT AVLSRAQLLE LVWGYDFXAD TNVVDVFIGY DATA SEQUENCE LRRKLEAXXG PRLLHTVRGV GFVLRMQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.640 174.600 0.066 0.000 1.055 7 S CA 0.000 58.201 58.200 0.002 0.000 1.107 7 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 8 P HA 0.354 nan 4.420 nan 0.000 0.271 8 P C -0.737 176.690 177.300 0.211 0.000 1.216 8 P CA -0.474 62.735 63.100 0.182 0.000 0.776 8 P CB 0.401 32.265 31.700 0.273 0.000 0.881 9 R N 2.230 122.803 120.500 0.122 0.000 2.216 9 R HA 0.398 4.738 4.340 -0.000 0.000 0.332 9 R C -1.211 175.119 176.300 0.049 0.000 1.056 9 R CA -0.432 55.720 56.100 0.087 0.000 0.901 9 R CB 0.240 30.573 30.300 0.054 0.000 1.039 9 R HN 0.237 nan 8.270 nan 0.000 0.456 10 V N 6.535 126.463 119.914 0.024 0.000 2.448 10 V HA 0.275 4.395 4.120 -0.000 0.000 0.295 10 V C -0.631 175.446 176.094 -0.028 0.000 1.025 10 V CA -0.969 61.296 62.300 -0.058 0.000 0.859 10 V CB 1.468 33.169 31.823 -0.203 0.000 0.988 10 V HN 0.609 nan 8.190 nan 0.000 0.431 11 L N 7.229 128.438 121.223 -0.024 0.000 2.264 11 L HA 0.643 4.982 4.340 -0.000 0.000 0.289 11 L C -0.394 176.469 176.870 -0.011 0.000 1.044 11 L CA 0.261 55.097 54.840 -0.008 0.000 0.807 11 L CB 1.404 43.463 42.059 0.001 0.000 1.192 11 L HN 0.433 nan 8.230 nan 0.000 0.425 12 V N 5.928 125.841 119.914 -0.001 0.000 2.435 12 V HA 0.588 4.708 4.120 -0.000 0.000 0.290 12 V C -0.459 175.646 176.094 0.019 0.000 1.030 12 V CA -0.631 61.673 62.300 0.008 0.000 0.881 12 V CB 1.836 33.667 31.823 0.014 0.000 0.983 12 V HN 0.535 nan 8.190 nan 0.000 0.445 13 V N 3.926 123.856 119.914 0.027 0.000 2.443 13 V HA 0.645 4.765 4.120 -0.000 0.000 0.293 13 V C -0.810 175.307 176.094 0.038 0.000 1.021 13 V CA -0.372 61.945 62.300 0.029 0.000 0.848 13 V CB 1.671 33.510 31.823 0.026 0.000 0.998 13 V HN 0.950 nan 8.190 nan 0.000 0.424 14 D N 2.762 123.183 120.400 0.035 0.000 2.769 14 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 14 D C -0.344 175.972 176.300 0.028 0.000 1.245 14 D CA -0.262 53.761 54.000 0.038 0.000 0.801 14 D CB 2.833 43.660 40.800 0.046 0.000 1.598 14 D HN 0.640 nan 8.370 nan 0.000 0.485 15 D N 0.835 121.251 120.400 0.026 0.000 2.349 15 D HA -0.063 4.577 4.640 -0.000 0.000 0.215 15 D C 0.163 176.472 176.300 0.016 0.000 1.016 15 D CA -0.038 53.973 54.000 0.019 0.000 0.870 15 D CB 0.424 41.235 40.800 0.018 0.000 0.917 15 D HN 0.196 nan 8.370 nan 0.000 0.524 16 D N 1.451 121.861 120.400 0.017 0.000 2.380 16 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 16 D C 1.317 177.621 176.300 0.007 0.000 1.154 16 D CA -0.093 53.913 54.000 0.010 0.000 0.859 16 D CB 1.433 42.238 40.800 0.008 0.000 1.045 16 D HN 0.004 nan 8.370 nan 0.000 0.495 17 S N 2.844 118.547 115.700 0.005 0.000 2.419 17 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 17 S C 1.251 175.851 174.600 0.001 0.000 1.016 17 S CA 0.744 58.947 58.200 0.005 0.000 0.974 17 S CB 0.131 63.334 63.200 0.004 0.000 0.786 17 S HN 0.377 nan 8.310 nan 0.000 0.492 18 D N 1.371 121.768 120.400 -0.004 0.000 2.123 18 D HA 0.036 4.676 4.640 -0.000 0.000 0.200 18 D C 2.054 178.344 176.300 -0.016 0.000 0.976 18 D CA 0.787 54.781 54.000 -0.011 0.000 0.831 18 D CB -0.430 40.360 40.800 -0.016 0.000 0.974 18 D HN 0.288 nan 8.370 nan 0.000 0.469 19 V N 0.837 120.740 119.914 -0.018 0.000 2.343 19 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 19 V C 2.433 178.525 176.094 -0.003 0.000 1.051 19 V CA 1.048 63.333 62.300 -0.025 0.000 1.036 19 V CB -0.408 31.403 31.823 -0.020 0.000 0.654 19 V HN 0.178 nan 8.190 nan 0.000 0.451 20 L N 0.876 122.105 121.223 0.009 0.000 2.042 20 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 20 L C 2.414 179.293 176.870 0.015 0.000 1.076 20 L CA 2.519 57.370 54.840 0.018 0.000 0.749 20 L CB -0.918 41.152 42.059 0.018 0.000 0.893 20 L HN 0.241 nan 8.230 nan 0.000 0.432 21 A N -1.990 120.834 122.820 0.008 0.000 1.930 21 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 21 A C 2.507 180.095 177.584 0.007 0.000 1.175 21 A CA 1.705 53.746 52.037 0.008 0.000 0.627 21 A CB -0.963 18.039 19.000 0.003 0.000 0.815 21 A HN 0.523 nan 8.150 nan 0.000 0.443 22 S N -0.380 115.318 115.700 -0.003 0.000 2.368 22 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 22 S C 1.935 176.539 174.600 0.007 0.000 1.029 22 S CA 1.322 59.517 58.200 -0.008 0.000 0.988 22 S CB -0.471 62.709 63.200 -0.033 0.000 0.838 22 S HN 0.493 nan 8.310 nan 0.000 0.462 23 L N 1.167 122.400 121.223 0.017 0.000 2.083 23 L HA -0.073 4.266 4.340 -0.000 0.000 0.209 23 L C 2.758 179.655 176.870 0.045 0.000 1.083 23 L CA 1.762 56.631 54.840 0.047 0.000 0.752 23 L CB -0.601 41.501 42.059 0.073 0.000 0.899 23 L HN 0.492 nan 8.230 nan 0.000 0.433 24 E N 0.711 120.931 120.200 0.035 0.000 2.051 24 E HA -0.282 4.068 4.350 -0.000 0.000 0.192 24 E C 2.362 178.988 176.600 0.044 0.000 0.991 24 E CA 1.250 57.672 56.400 0.037 0.000 0.799 24 E CB 0.042 29.759 29.700 0.029 0.000 0.748 24 E HN 0.293 nan 8.360 nan 0.000 0.449 25 R N -0.203 120.317 120.500 0.033 0.000 2.080 25 R HA -0.124 4.216 4.340 -0.000 0.000 0.236 25 R C 2.435 178.761 176.300 0.042 0.000 1.137 25 R CA 1.860 57.979 56.100 0.031 0.000 0.943 25 R CB -0.712 29.599 30.300 0.018 0.000 0.846 25 R HN 0.273 nan 8.270 nan 0.000 0.431 26 G N 0.968 109.795 108.800 0.044 0.000 2.446 26 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 26 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 26 G C 1.498 176.455 174.900 0.096 0.000 1.168 26 G CA 0.827 45.961 45.100 0.056 0.000 0.771 26 G HN 0.254 nan 8.290 nan 0.000 0.551 27 L N -0.313 120.978 121.223 0.115 0.000 2.046 27 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 27 L C 2.943 179.963 176.870 0.249 0.000 1.077 27 L CA 1.310 56.275 54.840 0.208 0.000 0.747 27 L CB -0.366 41.761 42.059 0.113 0.000 0.896 27 L HN 0.208 nan 8.230 nan 0.000 0.432 28 R N 0.575 121.160 120.500 0.142 0.000 2.081 28 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 28 R C 2.295 178.630 176.300 0.058 0.000 1.131 28 R CA 1.326 57.486 56.100 0.101 0.000 0.960 28 R CB -0.186 30.153 30.300 0.064 0.000 0.856 28 R HN 0.280 nan 8.270 nan 0.000 0.436 29 L N 0.032 121.284 121.223 0.049 0.000 2.201 29 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 29 L C 1.911 178.782 176.870 0.003 0.000 1.105 29 L CA 0.909 55.761 54.840 0.019 0.000 0.775 29 L CB -0.060 42.010 42.059 0.018 0.000 0.913 29 L HN 0.177 nan 8.230 nan 0.000 0.440 30 S N -0.484 115.234 115.700 0.032 0.000 2.603 30 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 30 S C 1.376 175.861 174.600 -0.190 0.000 0.967 30 S CA 0.761 58.953 58.200 -0.013 0.000 0.920 30 S CB 0.342 63.613 63.200 0.119 0.000 0.773 30 S HN 0.658 nan 8.310 nan 0.000 0.529 31 G N 0.661 109.359 108.800 -0.169 0.000 2.148 31 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.203 31 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.203 31 G C -0.144 174.519 174.900 -0.395 0.000 0.993 31 G CA -0.669 44.261 45.100 -0.283 0.000 0.661 31 G HN 0.370 nan 8.290 nan 0.000 0.518 32 F N 0.865 120.813 119.950 -0.003 0.000 2.399 32 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 32 F C 0.822 176.624 175.800 0.003 0.000 1.084 32 F CA -0.959 57.042 58.000 0.001 0.000 1.053 32 F CB 1.173 40.174 39.000 0.002 0.000 1.209 32 F HN 0.077 nan 8.300 nan 0.000 0.502 33 E N 1.729 122.052 120.200 0.206 0.000 2.194 33 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 33 E C -1.529 175.141 176.600 0.118 0.000 1.035 33 E CA -0.330 56.143 56.400 0.121 0.000 0.836 33 E CB 0.855 30.605 29.700 0.083 0.000 1.070 33 E HN 0.408 nan 8.360 nan 0.000 0.401 34 V N 3.810 123.777 119.914 0.088 0.000 2.384 34 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 34 V C 0.112 176.230 176.094 0.039 0.000 1.020 34 V CA -0.703 61.634 62.300 0.062 0.000 0.850 34 V CB 1.150 33.010 31.823 0.063 0.000 0.987 34 V HN 0.787 nan 8.190 nan 0.000 0.436 35 A N 3.867 126.703 122.820 0.028 0.000 2.306 35 A HA 0.929 5.249 4.320 -0.000 0.000 0.330 35 A C 0.260 177.854 177.584 0.017 0.000 1.146 35 A CA -0.318 51.732 52.037 0.021 0.000 0.827 35 A CB 1.248 20.259 19.000 0.018 0.000 1.178 35 A HN 0.941 nan 8.150 nan 0.000 0.490 36 T N -1.645 112.919 114.554 0.017 0.000 2.916 36 T HA 0.845 5.195 4.350 -0.000 0.000 0.292 36 T C -0.508 174.201 174.700 0.015 0.000 1.055 36 T CA -0.131 61.979 62.100 0.016 0.000 1.009 36 T CB 1.800 70.679 68.868 0.018 0.000 1.118 36 T HN 1.975 nan 8.240 nan 0.000 0.497 37 A N 1.021 123.851 122.820 0.016 0.000 2.520 37 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 37 A C 0.698 178.292 177.584 0.016 0.000 1.051 37 A CA -0.371 51.675 52.037 0.015 0.000 0.690 37 A CB 1.532 20.541 19.000 0.015 0.000 1.281 37 A HN 1.730 nan 8.150 nan 0.000 0.402 38 V N -1.519 118.404 119.914 0.015 0.000 3.650 38 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 38 V C 0.081 176.185 176.094 0.016 0.000 1.281 38 V CA 1.403 63.712 62.300 0.015 0.000 1.120 38 V CB -1.098 30.732 31.823 0.012 0.000 0.856 38 V HN 0.984 nan 8.190 nan 0.000 0.443 39 D N -2.051 118.358 120.400 0.015 0.000 2.692 39 D HA 0.429 5.069 4.640 -0.000 0.000 0.303 39 D C 1.053 177.362 176.300 0.015 0.000 1.278 39 D CA 0.120 54.130 54.000 0.015 0.000 0.852 39 D CB 0.777 41.585 40.800 0.013 0.000 1.375 39 D HN -0.022 nan 8.370 nan 0.000 0.453 40 G N -0.650 108.159 108.800 0.014 0.000 2.422 40 G HA2 0.068 4.028 3.960 -0.000 0.000 0.218 40 G HA3 0.068 4.028 3.960 -0.000 0.000 0.218 40 G C 1.304 176.211 174.900 0.011 0.000 1.140 40 G CA 1.066 46.175 45.100 0.014 0.000 0.775 40 G HN 0.683 nan 8.290 nan 0.000 0.545 41 A N 0.771 123.597 122.820 0.010 0.000 1.873 41 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 41 A C 2.112 179.701 177.584 0.008 0.000 1.186 41 A CA 1.893 53.934 52.037 0.008 0.000 0.616 41 A CB -0.486 18.518 19.000 0.007 0.000 0.823 41 A HN 0.414 nan 8.150 nan 0.000 0.442 42 E N -0.204 120.001 120.200 0.009 0.000 2.118 42 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 42 E C 2.140 178.746 176.600 0.010 0.000 0.992 42 E CA 0.950 57.355 56.400 0.010 0.000 0.804 42 E CB -0.218 29.488 29.700 0.010 0.000 0.741 42 E HN 0.555 nan 8.360 nan 0.000 0.458 43 A N 1.004 123.831 122.820 0.012 0.000 1.877 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 43 A C 2.184 179.775 177.584 0.010 0.000 1.186 43 A CA 1.144 53.188 52.037 0.012 0.000 0.620 43 A CB -0.703 18.305 19.000 0.014 0.000 0.822 43 A HN 0.287 nan 8.150 nan 0.000 0.443 44 L N -1.102 120.127 121.223 0.010 0.000 2.083 44 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 44 L C 2.801 179.675 176.870 0.007 0.000 1.083 44 L CA 1.789 56.634 54.840 0.008 0.000 0.752 44 L CB -0.458 41.605 42.059 0.007 0.000 0.899 44 L HN 0.504 nan 8.230 nan 0.000 0.433 45 R N -0.350 120.154 120.500 0.007 0.000 2.070 45 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 45 R C 2.591 178.896 176.300 0.007 0.000 1.137 45 R CA 1.878 57.983 56.100 0.007 0.000 0.945 45 R CB -0.347 29.957 30.300 0.007 0.000 0.845 45 R HN 0.142 nan 8.270 nan 0.000 0.430 46 S N -0.304 115.401 115.700 0.009 0.000 2.359 46 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 46 S C 1.950 176.555 174.600 0.009 0.000 1.035 46 S CA 1.360 59.566 58.200 0.009 0.000 1.018 46 S CB -0.336 62.870 63.200 0.011 0.000 0.876 46 S HN 0.567 nan 8.310 nan 0.000 0.448 47 A N 0.000 122.826 122.820 0.009 0.000 2.019 47 A HA -0.048 4.272 4.320 -0.000 0.000 0.219 47 A C 2.303 179.891 177.584 0.007 0.000 1.164 47 A CA 2.134 54.176 52.037 0.008 0.000 0.644 47 A CB -1.171 17.834 19.000 0.008 0.000 0.805 47 A HN 0.583 nan 8.150 nan 0.000 0.449 48 T N -0.409 114.149 114.554 0.007 0.000 2.809 48 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 48 T C 1.804 176.507 174.700 0.006 0.000 1.039 48 T CA 1.453 63.557 62.100 0.005 0.000 1.141 48 T CB -0.154 68.717 68.868 0.004 0.000 0.869 48 T HN 0.642 nan 8.240 nan 0.000 0.437 49 E N 1.410 121.614 120.200 0.007 0.000 2.107 49 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 49 E C 0.178 176.783 176.600 0.008 0.000 0.982 49 E CA 0.673 57.078 56.400 0.007 0.000 0.809 49 E CB 0.129 29.834 29.700 0.007 0.000 0.756 49 E HN 0.387 nan 8.360 nan 0.000 0.459 50 N N 1.275 119.981 118.700 0.010 0.000 2.791 50 N HA 0.164 4.904 4.740 -0.000 0.000 0.265 50 N C -1.192 174.325 175.510 0.012 0.000 1.580 50 N CA -0.187 52.870 53.050 0.012 0.000 0.809 50 N CB 0.924 39.419 38.487 0.014 0.000 1.178 50 N HN -0.060 nan 8.380 nan 0.000 0.499 51 R N 1.638 122.144 120.500 0.011 0.000 3.908 51 R HA -0.049 4.291 4.340 -0.000 0.000 0.299 51 R C -1.845 174.463 176.300 0.014 0.000 0.624 51 R CA -0.230 55.876 56.100 0.011 0.000 0.997 51 R CB -0.699 29.607 30.300 0.010 0.000 0.917 51 R HN 0.342 nan 8.270 nan 0.000 0.339 52 P HA 0.046 nan 4.420 nan 0.000 0.274 52 P C -0.350 176.959 177.300 0.015 0.000 1.237 52 P CA -0.372 62.736 63.100 0.015 0.000 0.793 52 P CB 0.863 32.567 31.700 0.008 0.000 0.977 53 D N -0.490 119.923 120.400 0.021 0.000 2.289 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.207 53 D C 0.603 176.909 176.300 0.011 0.000 0.966 53 D CA 0.955 54.969 54.000 0.024 0.000 0.868 53 D CB 0.383 41.211 40.800 0.046 0.000 0.943 53 D HN 0.481 nan 8.370 nan 0.000 0.514 54 A N 0.091 122.907 122.820 -0.007 0.000 2.604 54 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 54 A C -1.504 176.061 177.584 -0.032 0.000 1.067 54 A CA -0.625 51.398 52.037 -0.024 0.000 0.683 54 A CB 1.228 20.196 19.000 -0.054 0.000 1.281 54 A HN 0.001 nan 8.150 nan 0.000 0.407 55 I N 1.271 121.829 120.570 -0.020 0.000 2.466 55 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 55 I C -0.896 175.213 176.117 -0.013 0.000 1.026 55 I CA -1.025 60.267 61.300 -0.013 0.000 1.078 55 I CB 2.093 40.097 38.000 0.006 0.000 1.249 55 I HN 0.319 nan 8.210 nan 0.000 0.429 56 V N 6.994 126.896 119.914 -0.020 0.000 2.347 56 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 56 V C -0.537 175.569 176.094 0.020 0.000 1.021 56 V CA -0.539 61.754 62.300 -0.011 0.000 0.847 56 V CB 1.697 33.503 31.823 -0.029 0.000 0.990 56 V HN 0.387 nan 8.190 nan 0.000 0.444 57 L N 4.970 126.215 121.223 0.036 0.000 2.372 57 L HA 0.624 4.964 4.340 -0.000 0.000 0.273 57 L C -0.445 176.462 176.870 0.062 0.000 0.989 57 L CA -0.192 54.675 54.840 0.045 0.000 0.841 57 L CB 1.572 43.658 42.059 0.044 0.000 1.225 57 L HN 0.682 nan 8.230 nan 0.000 0.414 58 D N 3.222 123.660 120.400 0.063 0.000 2.362 58 D HA 0.156 4.796 4.640 -0.000 0.000 0.242 58 D C 1.057 177.393 176.300 0.060 0.000 1.132 58 D CA -0.075 53.969 54.000 0.073 0.000 0.907 58 D CB 0.942 41.782 40.800 0.068 0.000 1.195 58 D HN 0.433 nan 8.370 nan 0.000 0.429 59 I N 1.426 122.034 120.570 0.063 0.000 2.499 59 I HA -0.018 4.152 4.170 -0.000 0.000 0.243 59 I C 0.406 176.546 176.117 0.038 0.000 1.085 59 I CA 0.614 61.944 61.300 0.049 0.000 1.422 59 I CB -1.137 36.894 38.000 0.051 0.000 1.165 59 I HN 0.434 nan 8.210 nan 0.000 0.440 60 N N 2.284 121.008 118.700 0.040 0.000 2.402 60 N HA 0.350 5.090 4.740 -0.000 0.000 0.252 60 N C -0.537 174.990 175.510 0.028 0.000 1.118 60 N CA 0.079 53.147 53.050 0.030 0.000 0.945 60 N CB 0.532 39.037 38.487 0.030 0.000 1.147 60 N HN 0.180 nan 8.380 nan 0.000 0.495 61 M N 1.975 121.589 119.600 0.023 0.000 2.520 61 M HA 0.477 4.957 4.480 -0.000 0.000 0.283 61 M C -2.506 173.803 176.300 0.015 0.000 1.237 61 M CA -1.854 53.458 55.300 0.020 0.000 0.885 61 M CB 2.500 35.113 32.600 0.022 0.000 1.727 61 M HN 0.242 nan 8.290 nan 0.000 0.468 62 P HA 0.395 nan 4.420 nan 0.000 0.277 62 P C 0.400 177.706 177.300 0.010 0.000 1.271 62 P CA -0.225 62.882 63.100 0.010 0.000 0.795 62 P CB 1.228 32.933 31.700 0.009 0.000 1.101 63 V N -2.620 117.299 119.914 0.008 0.000 0.542 63 V HA -0.304 3.816 4.120 -0.000 0.000 0.092 63 V C 0.382 176.480 176.094 0.007 0.000 2.107 63 V CA 2.197 64.501 62.300 0.007 0.000 3.514 63 V CB -1.966 29.862 31.823 0.007 0.000 0.805 63 V HN 0.648 nan 8.190 nan 0.000 0.840 64 L N 2.175 123.403 121.223 0.008 0.000 2.580 64 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 64 L C -0.468 176.408 176.870 0.011 0.000 0.955 64 L CA -0.084 54.761 54.840 0.008 0.000 0.886 64 L CB 1.569 43.632 42.059 0.008 0.000 1.263 64 L HN 0.584 nan 8.230 nan 0.000 0.406 65 D N 2.540 122.946 120.400 0.011 0.000 2.383 65 D HA 0.171 4.811 4.640 -0.000 0.000 0.248 65 D C 0.841 177.151 176.300 0.017 0.000 1.170 65 D CA 0.053 54.062 54.000 0.015 0.000 0.977 65 D CB 1.455 42.263 40.800 0.013 0.000 1.120 65 D HN 0.601 nan 8.370 nan 0.000 0.481 66 G N -0.210 108.604 108.800 0.023 0.000 2.422 66 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 66 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 66 G C 1.603 176.517 174.900 0.023 0.000 1.146 66 G CA 0.593 45.710 45.100 0.028 0.000 0.769 66 G HN 0.385 nan 8.290 nan 0.000 0.547 67 V N 1.014 120.938 119.914 0.016 0.000 2.358 67 V HA -0.163 3.956 4.120 -0.000 0.000 0.246 67 V C 3.088 179.184 176.094 0.004 0.000 1.047 67 V CA 2.119 64.423 62.300 0.007 0.000 1.035 67 V CB -0.448 31.373 31.823 -0.003 0.000 0.658 67 V HN 0.348 nan 8.190 nan 0.000 0.452 68 S N -0.112 115.590 115.700 0.004 0.000 2.368 68 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 68 S C 2.031 176.634 174.600 0.006 0.000 1.030 68 S CA 1.518 59.720 58.200 0.002 0.000 0.999 68 S CB -0.219 62.982 63.200 0.003 0.000 0.844 68 S HN 0.388 nan 8.310 nan 0.000 0.459 69 V N 1.445 121.366 119.914 0.011 0.000 2.295 69 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 69 V C 2.325 178.428 176.094 0.014 0.000 1.049 69 V CA 1.544 63.852 62.300 0.013 0.000 1.024 69 V CB -0.792 31.041 31.823 0.017 0.000 0.648 69 V HN 0.336 nan 8.190 nan 0.000 0.447 70 V N -0.083 119.842 119.914 0.018 0.000 2.255 70 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 70 V C 2.589 178.690 176.094 0.012 0.000 1.051 70 V CA 2.732 65.044 62.300 0.021 0.000 1.018 70 V CB -1.186 30.655 31.823 0.030 0.000 0.641 70 V HN 0.627 nan 8.190 nan 0.000 0.445 71 T N 0.413 114.969 114.554 0.004 0.000 2.699 71 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 71 T C 1.998 176.697 174.700 -0.002 0.000 1.036 71 T CA 1.878 63.976 62.100 -0.003 0.000 1.147 71 T CB -0.464 68.398 68.868 -0.009 0.000 0.862 71 T HN 0.600 nan 8.240 nan 0.000 0.446 72 A N 0.883 123.703 122.820 0.000 0.000 1.897 72 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 72 A C 2.330 179.915 177.584 0.001 0.000 1.181 72 A CA 0.951 52.988 52.037 -0.000 0.000 0.620 72 A CB -0.761 18.240 19.000 0.001 0.000 0.821 72 A HN 0.453 nan 8.150 nan 0.000 0.443 73 L N -0.785 120.440 121.223 0.004 0.000 2.012 73 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 73 L C 2.835 179.706 176.870 0.002 0.000 1.073 73 L CA 1.273 56.116 54.840 0.005 0.000 0.748 73 L CB -0.472 41.593 42.059 0.010 0.000 0.891 73 L HN 0.261 nan 8.230 nan 0.000 0.431 74 R N 0.065 120.567 120.500 0.003 0.000 2.115 74 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 74 R C 2.250 178.546 176.300 -0.007 0.000 1.111 74 R CA 1.302 57.402 56.100 -0.000 0.000 0.976 74 R CB -1.085 29.218 30.300 0.004 0.000 0.870 74 R HN 0.354 nan 8.270 nan 0.000 0.445 75 A N 0.791 123.607 122.820 -0.007 0.000 1.972 75 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 75 A C 1.937 179.515 177.584 -0.010 0.000 1.169 75 A CA 1.156 53.187 52.037 -0.010 0.000 0.635 75 A CB -0.330 18.665 19.000 -0.009 0.000 0.810 75 A HN 0.204 nan 8.150 nan 0.000 0.446 76 M N -0.153 119.442 119.600 -0.008 0.000 2.568 76 M HA 0.059 4.539 4.480 -0.000 0.000 0.226 76 M C -0.491 175.802 176.300 -0.010 0.000 1.148 76 M CA 0.178 55.474 55.300 -0.008 0.000 1.007 76 M CB -0.013 32.584 32.600 -0.005 0.000 1.651 76 M HN 0.297 nan 8.290 nan 0.000 0.488 77 D N 0.311 120.704 120.400 -0.013 0.000 2.870 77 D HA -0.167 4.473 4.640 -0.000 0.000 0.228 77 D C -0.312 175.980 176.300 -0.014 0.000 1.147 77 D CA 0.651 54.641 54.000 -0.017 0.000 0.757 77 D CB -1.648 39.139 40.800 -0.021 0.000 1.091 77 D HN 0.386 nan 8.370 nan 0.000 0.429 78 N N 1.345 120.040 118.700 -0.008 0.000 2.462 78 N HA 0.080 4.820 4.740 -0.000 0.000 0.242 78 N C -0.075 175.433 175.510 -0.003 0.000 1.010 78 N CA -0.117 52.930 53.050 -0.005 0.000 0.939 78 N CB 0.751 39.237 38.487 -0.001 0.000 1.127 78 N HN -0.126 nan 8.380 nan 0.000 0.509 79 D N 2.000 122.396 120.400 -0.006 0.000 2.370 79 D HA 0.000 4.640 4.640 -0.000 0.000 0.230 79 D C 0.370 176.669 176.300 -0.001 0.000 1.143 79 D CA -0.052 53.944 54.000 -0.006 0.000 0.834 79 D CB 0.226 41.017 40.800 -0.016 0.000 0.944 79 D HN 0.245 nan 8.370 nan 0.000 0.504 80 V N 2.155 122.071 119.914 0.003 0.000 2.720 80 V HA -0.020 4.100 4.120 -0.000 0.000 0.307 80 V C -2.208 173.892 176.094 0.010 0.000 1.071 80 V CA -0.905 61.398 62.300 0.006 0.000 1.199 80 V CB 0.750 32.577 31.823 0.008 0.000 0.900 80 V HN -0.016 nan 8.190 nan 0.000 0.494 81 P HA 0.186 nan 4.420 nan 0.000 0.264 81 P C -1.189 176.127 177.300 0.026 0.000 1.193 81 P CA 0.250 63.360 63.100 0.016 0.000 0.763 81 P CB 0.573 32.282 31.700 0.015 0.000 0.810 82 V N 4.109 124.052 119.914 0.047 0.000 2.577 82 V HA 0.281 4.401 4.120 -0.000 0.000 0.303 82 V C -0.389 175.759 176.094 0.090 0.000 1.042 82 V CA -0.490 61.844 62.300 0.057 0.000 0.872 82 V CB 2.156 34.016 31.823 0.061 0.000 0.998 82 V HN 0.649 nan 8.190 nan 0.000 0.423 83 C N 7.100 126.442 119.300 0.069 0.000 2.281 83 C HA 0.778 5.238 4.460 -0.000 0.000 0.323 83 C C 0.180 175.219 174.990 0.080 0.000 1.270 83 C CA -0.500 58.573 59.018 0.091 0.000 1.559 83 C CB 0.059 27.820 27.740 0.035 0.000 2.239 83 C HN 0.862 nan 8.230 nan 0.000 0.488 84 V N 5.822 125.816 119.914 0.133 0.000 2.686 84 V HA 0.578 4.698 4.120 -0.000 0.000 0.295 84 V C -0.286 175.880 176.094 0.121 0.000 1.057 84 V CA -0.524 61.848 62.300 0.121 0.000 1.012 84 V CB 1.272 33.173 31.823 0.130 0.000 1.006 84 V HN 0.761 nan 8.190 nan 0.000 0.477 85 L N 4.428 125.715 121.223 0.106 0.000 2.264 85 L HA 0.653 4.993 4.340 -0.000 0.000 0.287 85 L C 0.314 177.274 176.870 0.151 0.000 1.039 85 L CA 0.345 55.262 54.840 0.129 0.000 0.829 85 L CB 0.898 43.060 42.059 0.172 0.000 1.211 85 L HN 0.973 nan 8.230 nan 0.000 0.427 86 S N 2.176 117.988 115.700 0.187 0.000 2.998 86 S HA 0.972 5.442 4.470 -0.000 0.000 0.323 86 S C -1.282 173.426 174.600 0.179 0.000 1.141 86 S CA 0.042 58.340 58.200 0.164 0.000 0.873 86 S CB 2.036 65.325 63.200 0.149 0.000 1.315 86 S HN 0.652 nan 8.310 nan 0.000 0.637 87 A N 0.441 123.344 122.820 0.139 0.000 2.602 87 A HA 0.795 5.115 4.320 -0.000 0.000 0.290 87 A C -1.640 175.996 177.584 0.087 0.000 1.114 87 A CA -0.794 51.324 52.037 0.135 0.000 0.683 87 A CB 1.120 20.177 19.000 0.095 0.000 1.281 87 A HN 0.728 nan 8.150 nan 0.000 0.416 88 R N 0.971 121.524 120.500 0.088 0.000 2.254 88 R HA 0.527 4.867 4.340 -0.000 0.000 0.318 88 R C -0.194 176.124 176.300 0.029 0.000 1.031 88 R CA -0.220 55.902 56.100 0.037 0.000 0.905 88 R CB 1.340 31.673 30.300 0.054 0.000 1.050 88 R HN 0.673 nan 8.270 nan 0.000 0.456 89 S N 0.977 116.683 115.700 0.011 0.000 2.568 89 S HA -0.060 4.410 4.470 -0.000 0.000 0.282 89 S C 1.319 175.926 174.600 0.013 0.000 1.338 89 S CA -0.278 57.929 58.200 0.011 0.000 1.045 89 S CB 1.102 64.302 63.200 0.001 0.000 0.873 89 S HN 0.790 nan 8.310 nan 0.000 0.516 90 S N 1.225 116.933 115.700 0.014 0.000 2.481 90 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 90 S C 0.676 175.283 174.600 0.011 0.000 0.996 90 S CA 0.092 58.300 58.200 0.014 0.000 0.942 90 S CB -0.518 62.692 63.200 0.016 0.000 0.768 90 S HN 0.720 nan 8.310 nan 0.000 0.520 91 V N 3.407 123.326 119.914 0.007 0.000 5.195 91 V HA -0.188 3.932 4.120 -0.000 0.000 0.361 91 V C -0.819 175.276 176.094 0.002 0.000 0.690 91 V CA 1.239 63.542 62.300 0.004 0.000 1.388 91 V CB -1.113 30.712 31.823 0.003 0.000 1.652 91 V HN 0.855 nan 8.190 nan 0.000 0.461 92 D N 3.152 123.552 120.400 -0.000 0.000 2.908 92 D HA 0.339 4.979 4.640 -0.000 0.000 0.361 92 D C 0.322 176.623 176.300 0.001 0.000 1.416 92 D CA 0.156 54.156 54.000 0.000 0.000 0.796 92 D CB 0.497 41.295 40.800 -0.003 0.000 1.185 92 D HN 0.585 nan 8.370 nan 0.000 0.451 93 D N -0.475 119.926 120.400 0.002 0.000 3.046 93 D HA -0.200 4.440 4.640 -0.000 0.000 0.210 93 D C 0.266 176.559 176.300 -0.013 0.000 1.124 93 D CA 0.735 54.735 54.000 0.000 0.000 0.986 93 D CB -0.738 40.064 40.800 0.002 0.000 1.118 93 D HN 0.242 nan 8.370 nan 0.000 0.416 94 R N -0.123 120.369 120.500 -0.013 0.000 2.623 94 R HA 0.342 4.682 4.340 -0.000 0.000 0.271 94 R C -0.010 176.258 176.300 -0.053 0.000 1.043 94 R CA 0.152 56.237 56.100 -0.024 0.000 1.083 94 R CB 0.694 30.977 30.300 -0.028 0.000 0.974 94 R HN -0.071 nan 8.270 nan 0.000 0.436 95 V N 2.849 122.710 119.914 -0.087 0.000 2.305 95 V HA 0.455 4.575 4.120 -0.000 0.000 0.275 95 V C -0.137 175.900 176.094 -0.095 0.000 1.020 95 V CA -0.162 62.052 62.300 -0.143 0.000 0.811 95 V CB 0.872 32.462 31.823 -0.388 0.000 1.031 95 V HN 0.910 nan 8.190 nan 0.000 0.439 96 A N 3.573 126.352 122.820 -0.069 0.000 2.917 96 A HA 0.224 4.544 4.320 -0.000 0.000 0.286 96 A C 1.506 179.076 177.584 -0.023 0.000 1.435 96 A CA 0.993 53.007 52.037 -0.039 0.000 0.737 96 A CB -1.443 17.536 19.000 -0.035 0.000 1.049 96 A HN 2.432 nan 8.150 nan 0.000 0.483 97 G N -2.184 106.601 108.800 -0.025 0.000 2.339 97 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.209 97 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.209 97 G C 1.053 175.967 174.900 0.024 0.000 1.015 97 G CA 0.450 45.556 45.100 0.010 0.000 0.635 97 G HN 1.202 nan 8.290 nan 0.000 0.499 98 L N 0.849 122.077 121.223 0.009 0.000 2.027 98 L HA 0.055 4.395 4.340 -0.000 0.000 0.206 98 L C 2.797 179.621 176.870 -0.076 0.000 1.074 98 L CA 2.031 56.913 54.840 0.070 0.000 0.745 98 L CB -0.602 41.494 42.059 0.062 0.000 0.898 98 L HN 0.415 nan 8.230 nan 0.000 0.433 99 E N 0.331 120.365 120.200 -0.277 0.000 2.160 99 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 99 E C 2.112 178.581 176.600 -0.219 0.000 0.991 99 E CA 1.180 57.297 56.400 -0.473 0.000 0.810 99 E CB -0.175 29.232 29.700 -0.489 0.000 0.742 99 E HN 0.501 nan 8.360 nan 0.000 0.466 100 A N 0.077 122.830 122.820 -0.112 0.000 2.119 100 A HA 0.206 4.526 4.320 -0.000 0.000 0.216 100 A C 1.803 179.380 177.584 -0.012 0.000 1.152 100 A CA 1.095 53.098 52.037 -0.057 0.000 0.708 100 A CB 0.134 19.113 19.000 -0.035 0.000 0.805 100 A HN 0.369 nan 8.150 nan 0.000 0.460 101 G N -2.832 105.984 108.800 0.027 0.000 2.559 101 G HA2 0.305 4.265 3.960 -0.000 0.000 0.202 101 G HA3 0.305 4.265 3.960 -0.000 0.000 0.202 101 G C 0.315 175.292 174.900 0.127 0.000 0.992 101 G CA 0.060 45.206 45.100 0.077 0.000 0.764 101 G HN 1.188 nan 8.290 nan 0.000 0.525 102 A N 0.215 123.128 122.820 0.155 0.000 2.346 102 A HA 0.597 4.917 4.320 -0.000 0.000 0.252 102 A C 1.010 178.774 177.584 0.300 0.000 1.089 102 A CA 0.679 52.829 52.037 0.188 0.000 0.797 102 A CB 0.430 19.539 19.000 0.181 0.000 1.047 102 A HN 0.098 nan 8.150 nan 0.000 0.494 103 D N -0.859 119.686 120.400 0.241 0.000 2.338 103 D HA 0.113 4.753 4.640 -0.000 0.000 0.208 103 D C -0.290 176.243 176.300 0.388 0.000 0.997 103 D CA 0.865 54.987 54.000 0.203 0.000 0.880 103 D CB 0.466 41.305 40.800 0.066 0.000 0.980 103 D HN 0.583 nan 8.370 nan 0.000 0.509 104 D N -1.375 119.277 120.400 0.421 0.000 2.692 104 D HA 0.221 4.861 4.640 -0.000 0.000 0.290 104 D C -1.637 174.927 176.300 0.441 0.000 1.281 104 D CA -0.645 53.647 54.000 0.487 0.000 0.804 104 D CB 1.413 42.468 40.800 0.425 0.000 1.331 104 D HN -0.092 nan 8.370 nan 0.000 0.432 105 Y N -0.656 119.738 120.300 0.156 0.000 2.597 105 Y HA 0.768 5.318 4.550 -0.000 0.000 0.340 105 Y C -2.125 173.779 175.900 0.007 0.000 1.097 105 Y CA -1.115 57.032 58.100 0.078 0.000 1.037 105 Y CB 1.059 39.577 38.460 0.097 0.000 1.305 105 Y HN 0.383 nan 8.280 nan 0.000 0.463 106 L N 2.523 123.671 121.223 -0.125 0.000 2.422 106 L HA 0.711 5.050 4.340 -0.000 0.000 0.264 106 L C -1.386 175.440 176.870 -0.073 0.000 0.984 106 L CA -1.341 53.307 54.840 -0.320 0.000 0.819 106 L CB 2.567 44.283 42.059 -0.572 0.000 1.330 106 L HN 0.676 nan 8.230 nan 0.000 0.410 107 V N 2.984 122.890 119.914 -0.014 0.000 2.370 107 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 107 V C 0.071 176.326 176.094 0.269 0.000 1.029 107 V CA -0.894 61.499 62.300 0.155 0.000 0.870 107 V CB 1.419 33.328 31.823 0.144 0.000 0.984 107 V HN 0.638 nan 8.190 nan 0.000 0.451 108 K N 5.662 126.251 120.400 0.315 0.000 2.382 108 K HA 0.312 4.632 4.320 -0.000 0.000 0.275 108 K C -2.085 174.589 176.600 0.124 0.000 1.009 108 K CA -0.985 55.460 56.287 0.263 0.000 0.970 108 K CB 0.394 32.986 32.500 0.154 0.000 0.934 108 K HN 0.532 nan 8.250 nan 0.000 0.479 109 P HA 0.214 nan 4.420 nan 0.000 0.282 109 P C -1.114 176.217 177.300 0.051 0.000 1.249 109 P CA -0.360 62.716 63.100 -0.040 0.000 0.806 109 P CB 0.427 32.089 31.700 -0.062 0.000 0.984 110 F N -0.178 119.769 119.950 -0.006 0.000 2.626 110 F HA 0.597 5.124 4.527 -0.001 0.000 0.311 110 F C -1.014 174.775 175.800 -0.018 0.000 1.088 110 F CA -1.680 56.311 58.000 -0.015 0.000 0.949 110 F CB 0.755 39.741 39.000 -0.023 0.000 1.322 110 F HN 0.181 nan 8.300 nan 0.000 0.461 111 V N 3.765 123.807 119.914 0.212 0.000 2.686 111 V HA 0.184 4.304 4.120 -0.000 0.000 0.295 111 V C 0.869 177.106 176.094 0.239 0.000 1.057 111 V CA -0.384 61.986 62.300 0.116 0.000 1.012 111 V CB 1.498 33.356 31.823 0.057 0.000 1.006 111 V HN 1.007 nan 8.190 nan 0.000 0.477 112 L N 6.413 127.718 121.223 0.137 0.000 2.127 112 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 112 L C 2.306 179.233 176.870 0.095 0.000 1.089 112 L CA 2.753 57.691 54.840 0.164 0.000 0.757 112 L CB -0.926 41.181 42.059 0.082 0.000 0.899 112 L HN 0.846 nan 8.230 nan 0.000 0.434 113 A N -0.728 122.113 122.820 0.036 0.000 1.940 113 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 113 A C 2.131 179.649 177.584 -0.111 0.000 1.176 113 A CA 1.880 53.892 52.037 -0.042 0.000 0.631 113 A CB -0.596 18.373 19.000 -0.051 0.000 0.814 113 A HN 0.653 nan 8.150 nan 0.000 0.446 114 E N -0.896 119.272 120.200 -0.053 0.000 2.110 114 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 114 E C 1.911 178.384 176.600 -0.213 0.000 0.988 114 E CA 1.162 57.486 56.400 -0.126 0.000 0.804 114 E CB -0.223 29.451 29.700 -0.045 0.000 0.745 114 E HN 0.536 nan 8.360 nan 0.000 0.458 115 L N 0.582 121.707 121.223 -0.164 0.000 2.044 115 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 115 L C 2.212 178.981 176.870 -0.168 0.000 1.075 115 L CA 1.216 55.926 54.840 -0.216 0.000 0.747 115 L CB -0.282 41.709 42.059 -0.113 0.000 0.903 115 L HN -0.078 nan 8.230 nan 0.000 0.435 116 V N 0.424 120.278 119.914 -0.101 0.000 2.324 116 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 116 V C 2.827 178.832 176.094 -0.149 0.000 1.060 116 V CA 1.777 64.046 62.300 -0.051 0.000 1.042 116 V CB -1.487 30.356 31.823 0.033 0.000 0.650 116 V HN 0.616 nan 8.190 nan 0.000 0.450 117 A N -0.259 122.345 122.820 -0.360 0.000 1.902 117 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 117 A C 2.381 179.696 177.584 -0.449 0.000 1.181 117 A CA 1.905 53.497 52.037 -0.741 0.000 0.623 117 A CB -0.461 17.603 19.000 -1.561 0.000 0.818 117 A HN 0.528 nan 8.150 nan 0.000 0.443 118 R N -1.008 119.314 120.500 -0.297 0.000 2.119 118 R HA 0.018 4.358 4.340 -0.000 0.000 0.222 118 R C 1.949 178.223 176.300 -0.043 0.000 1.088 118 R CA 1.122 57.150 56.100 -0.119 0.000 0.984 118 R CB -0.287 29.963 30.300 -0.083 0.000 0.884 118 R HN 0.385 nan 8.270 nan 0.000 0.447 119 V N 1.234 121.082 119.914 -0.110 0.000 2.379 119 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 119 V C 1.952 178.036 176.094 -0.017 0.000 1.044 119 V CA 1.622 63.845 62.300 -0.129 0.000 1.036 119 V CB -0.268 31.342 31.823 -0.355 0.000 0.664 119 V HN 0.246 nan 8.190 nan 0.000 0.453 120 K N 0.343 120.773 120.400 0.051 0.000 2.097 120 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 120 K C 2.297 178.972 176.600 0.125 0.000 1.049 120 K CA 1.444 57.813 56.287 0.137 0.000 0.933 120 K CB -0.409 32.164 32.500 0.123 0.000 0.717 120 K HN 0.469 nan 8.250 nan 0.000 0.442 121 A N 1.509 124.410 122.820 0.135 0.000 1.877 121 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 121 A C 2.115 179.809 177.584 0.183 0.000 1.186 121 A CA 1.257 53.428 52.037 0.224 0.000 0.620 121 A CB -0.727 18.483 19.000 0.349 0.000 0.822 121 A HN 0.165 nan 8.150 nan 0.000 0.443 122 L N -0.789 120.521 121.223 0.145 0.000 2.021 122 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 122 L C 2.617 179.528 176.870 0.069 0.000 1.074 122 L CA 1.586 56.482 54.840 0.094 0.000 0.760 122 L CB -0.589 41.505 42.059 0.058 0.000 0.889 122 L HN 0.405 nan 8.230 nan 0.000 0.433 123 L N -1.058 120.211 121.223 0.076 0.000 2.109 123 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 123 L C 2.768 179.683 176.870 0.075 0.000 1.086 123 L CA 0.865 55.752 54.840 0.077 0.000 0.760 123 L CB -0.440 41.687 42.059 0.114 0.000 0.910 123 L HN 0.214 nan 8.230 nan 0.000 0.437 124 R N -0.098 120.457 120.500 0.091 0.000 2.081 124 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 124 R C 2.538 178.875 176.300 0.062 0.000 1.131 124 R CA 1.128 57.278 56.100 0.082 0.000 0.960 124 R CB 0.040 30.405 30.300 0.108 0.000 0.856 124 R HN 0.144 nan 8.270 nan 0.000 0.436 125 R N 0.376 120.910 120.500 0.057 0.000 2.081 125 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 125 R C 2.227 178.531 176.300 0.008 0.000 1.131 125 R CA 1.318 57.429 56.100 0.019 0.000 0.960 125 R CB -0.832 29.457 30.300 -0.018 0.000 0.856 125 R HN 0.316 nan 8.270 nan 0.000 0.436 126 R N 0.048 120.557 120.500 0.015 0.000 2.105 126 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 126 R C 1.908 178.217 176.300 0.016 0.000 1.135 126 R CA 1.777 57.884 56.100 0.012 0.000 0.967 126 R CB -0.422 29.890 30.300 0.020 0.000 0.861 126 R HN 0.321 nan 8.270 nan 0.000 0.442 127 G N -0.318 108.498 108.800 0.026 0.000 2.880 127 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.209 127 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.209 127 G C 0.235 175.148 174.900 0.022 0.000 1.157 127 G CA -0.052 45.063 45.100 0.026 0.000 0.779 127 G HN 0.276 nan 8.290 nan 0.000 0.539 128 S N 0.677 116.389 115.700 0.020 0.000 2.525 128 S HA 0.246 4.716 4.470 -0.000 0.000 0.285 128 S C 1.579 176.187 174.600 0.013 0.000 1.283 128 S CA 0.647 58.858 58.200 0.018 0.000 1.072 128 S CB 0.679 63.889 63.200 0.017 0.000 0.867 128 S HN 0.382 nan 8.310 nan 0.000 0.492 129 T N 2.307 116.870 114.554 0.014 0.000 3.085 129 T HA 0.475 4.825 4.350 -0.000 0.000 0.264 129 T C 0.487 175.194 174.700 0.011 0.000 1.019 129 T CA 0.114 62.220 62.100 0.011 0.000 0.910 129 T CB -0.022 68.852 68.868 0.010 0.000 1.059 129 T HN 0.774 nan 8.240 nan 0.000 0.542 130 A N 2.378 125.206 122.820 0.013 0.000 2.545 130 A HA 0.482 4.802 4.320 -0.000 0.000 0.253 130 A C 0.741 178.332 177.584 0.011 0.000 1.074 130 A CA 0.190 52.236 52.037 0.014 0.000 0.760 130 A CB -0.386 18.625 19.000 0.018 0.000 1.005 130 A HN 0.632 nan 8.150 nan 0.000 0.506 131 T N 0.977 115.537 114.554 0.009 0.000 2.812 131 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 131 T C 0.055 174.757 174.700 0.003 0.000 0.990 131 T CA 0.030 62.134 62.100 0.007 0.000 0.960 131 T CB 1.166 70.037 68.868 0.006 0.000 0.948 131 T HN 1.100 nan 8.240 nan 0.000 0.438 132 S N 2.567 118.267 115.700 0.000 0.000 2.593 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.269 132 S C 1.579 176.174 174.600 -0.009 0.000 1.334 132 S CA 0.027 58.221 58.200 -0.011 0.000 1.015 132 S CB 0.449 63.638 63.200 -0.017 0.000 0.912 132 S HN 1.099 nan 8.310 nan 0.000 0.541 133 S N 2.261 117.952 115.700 -0.015 0.000 2.562 133 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 133 S C 0.569 175.162 174.600 -0.011 0.000 0.975 133 S CA -0.328 57.865 58.200 -0.011 0.000 0.918 133 S CB -0.323 62.870 63.200 -0.012 0.000 0.772 133 S HN 0.520 nan 8.310 nan 0.000 0.531 134 S N 2.301 117.991 115.700 -0.017 0.000 2.562 134 S HA 0.235 4.705 4.470 -0.000 0.000 0.281 134 S C 0.625 175.227 174.600 0.002 0.000 1.333 134 S CA -0.441 57.750 58.200 -0.014 0.000 1.052 134 S CB 0.993 64.176 63.200 -0.028 0.000 0.884 134 S HN 0.561 nan 8.310 nan 0.000 0.506 135 E N 1.345 121.548 120.200 0.005 0.000 3.651 135 E HA 0.196 4.546 4.350 -0.000 0.000 0.355 135 E C -0.305 176.310 176.600 0.023 0.000 0.603 135 E CA -0.318 56.090 56.400 0.013 0.000 1.746 135 E CB -0.037 29.668 29.700 0.008 0.000 2.323 135 E HN 0.440 nan 8.360 nan 0.000 0.497 136 T N 1.694 116.260 114.554 0.020 0.000 2.749 136 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 136 T C -0.189 174.522 174.700 0.019 0.000 0.970 136 T CA -0.289 61.827 62.100 0.028 0.000 0.980 136 T CB 0.345 69.228 68.868 0.026 0.000 0.924 136 T HN 0.122 nan 8.240 nan 0.000 0.456 137 I N 2.892 123.473 120.570 0.019 0.000 2.359 137 I HA 0.303 4.473 4.170 -0.000 0.000 0.294 137 I C 0.414 176.537 176.117 0.011 0.000 0.987 137 I CA -0.548 60.756 61.300 0.006 0.000 1.225 137 I CB 1.640 39.636 38.000 -0.007 0.000 1.366 137 I HN 0.473 nan 8.210 nan 0.000 0.466 138 T N 5.849 120.408 114.554 0.010 0.000 2.771 138 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 138 T C -0.330 174.379 174.700 0.014 0.000 0.982 138 T CA -0.407 61.701 62.100 0.013 0.000 0.978 138 T CB 1.470 70.346 68.868 0.013 0.000 0.930 138 T HN 0.214 nan 8.240 nan 0.000 0.447 139 V N 3.790 123.714 119.914 0.017 0.000 2.385 139 V HA 0.605 4.725 4.120 -0.000 0.000 0.277 139 V C 1.015 177.124 176.094 0.025 0.000 1.012 139 V CA -0.057 62.257 62.300 0.023 0.000 0.832 139 V CB 0.370 32.208 31.823 0.026 0.000 1.028 139 V HN 1.229 nan 8.190 nan 0.000 0.436 140 G N 7.265 116.081 108.800 0.026 0.000 2.622 140 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.307 140 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.307 140 G C -0.788 174.124 174.900 0.020 0.000 1.226 140 G CA 0.578 45.693 45.100 0.024 0.000 0.997 140 G HN 0.593 nan 8.290 nan 0.000 0.551 141 P HA 0.284 nan 4.420 nan 0.000 0.245 141 P C 0.480 177.790 177.300 0.017 0.000 1.212 141 P CA 0.373 63.483 63.100 0.017 0.000 0.774 141 P CB 0.102 31.811 31.700 0.015 0.000 0.999 142 L N 0.499 121.732 121.223 0.018 0.000 2.289 142 L HA 0.396 4.736 4.340 -0.000 0.000 0.285 142 L C -0.277 176.606 176.870 0.021 0.000 1.049 142 L CA -0.286 54.565 54.840 0.019 0.000 0.804 142 L CB 0.722 42.789 42.059 0.013 0.000 1.195 142 L HN -0.209 nan 8.230 nan 0.000 0.428 143 E N 4.096 124.313 120.200 0.028 0.000 2.199 143 E HA 0.460 4.810 4.350 -0.000 0.000 0.265 143 E C -1.435 175.196 176.600 0.052 0.000 0.882 143 E CA -0.756 55.664 56.400 0.033 0.000 0.759 143 E CB 2.338 32.058 29.700 0.032 0.000 1.148 143 E HN 0.423 nan 8.360 nan 0.000 0.412 144 V N 3.175 123.120 119.914 0.052 0.000 2.313 144 V HA 0.086 4.206 4.120 -0.000 0.000 0.278 144 V C -0.343 175.821 176.094 0.117 0.000 1.017 144 V CA -0.808 61.547 62.300 0.091 0.000 0.823 144 V CB 1.334 33.161 31.823 0.006 0.000 1.010 144 V HN 0.599 nan 8.190 nan 0.000 0.443 145 D N 4.968 125.464 120.400 0.160 0.000 2.393 145 D HA 0.206 4.846 4.640 -0.000 0.000 0.232 145 D C 0.989 177.407 176.300 0.196 0.000 1.192 145 D CA -0.269 53.802 54.000 0.119 0.000 0.882 145 D CB 0.826 41.665 40.800 0.064 0.000 1.038 145 D HN 0.243 nan 8.370 nan 0.000 0.499 146 I N 5.859 126.529 120.570 0.167 0.000 2.133 146 I HA -0.126 4.043 4.170 -0.000 0.000 0.238 146 I C -0.514 175.687 176.117 0.140 0.000 1.074 146 I CA 0.862 62.293 61.300 0.218 0.000 1.342 146 I CB -2.066 35.998 38.000 0.106 0.000 1.053 146 I HN 0.454 nan 8.210 nan 0.000 0.404 147 P HA -0.092 nan 4.420 nan 0.000 0.218 147 P C 1.511 178.794 177.300 -0.028 0.000 1.149 147 P CA 1.647 64.756 63.100 0.016 0.000 0.817 147 P CB -0.224 31.480 31.700 0.008 0.000 0.785 148 G N -0.258 108.521 108.800 -0.034 0.000 2.744 148 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.211 148 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.211 148 G C 0.688 175.469 174.900 -0.199 0.000 1.143 148 G CA -0.250 44.801 45.100 -0.082 0.000 0.788 148 G HN 0.182 nan 8.290 nan 0.000 0.534 149 R N -0.911 119.401 120.500 -0.313 0.000 3.333 149 R HA -0.197 4.143 4.340 -0.000 0.000 0.256 149 R C 0.120 175.915 176.300 -0.843 0.000 1.010 149 R CA 1.001 56.502 56.100 -0.997 0.000 0.680 149 R CB -1.582 28.230 30.300 -0.813 0.000 1.102 149 R HN 0.698 nan 8.270 nan 0.000 0.440 150 R N -0.758 119.563 120.500 -0.297 0.000 2.744 150 R HA 0.825 5.165 4.340 -0.000 0.000 0.279 150 R C -1.236 175.188 176.300 0.206 0.000 0.977 150 R CA -0.346 55.723 56.100 -0.051 0.000 0.906 150 R CB 1.927 32.202 30.300 -0.041 0.000 1.197 150 R HN 0.123 nan 8.270 nan 0.000 0.463 151 A N 2.894 125.834 122.820 0.200 0.000 2.371 151 A HA 0.784 5.104 4.320 -0.000 0.000 0.311 151 A C -0.978 176.661 177.584 0.091 0.000 1.068 151 A CA -1.001 51.142 52.037 0.176 0.000 0.744 151 A CB 1.416 20.536 19.000 0.200 0.000 1.239 151 A HN 0.777 nan 8.150 nan 0.000 0.435 152 R N 0.716 121.255 120.500 0.065 0.000 2.686 152 R HA 0.633 4.973 4.340 -0.000 0.000 0.283 152 R C -1.633 174.686 176.300 0.032 0.000 0.978 152 R CA -0.732 55.393 56.100 0.041 0.000 0.897 152 R CB 2.586 32.905 30.300 0.031 0.000 1.192 152 R HN 0.440 nan 8.270 nan 0.000 0.457 153 V N 2.840 122.769 119.914 0.025 0.000 2.409 153 V HA 0.187 4.307 4.120 -0.000 0.000 0.291 153 V C 0.139 176.242 176.094 0.015 0.000 1.020 153 V CA -0.762 61.550 62.300 0.019 0.000 0.848 153 V CB 1.252 33.084 31.823 0.016 0.000 0.990 153 V HN 0.917 nan 8.190 nan 0.000 0.430 154 N N 4.042 122.751 118.700 0.014 0.000 2.716 154 N HA -0.238 4.502 4.740 -0.000 0.000 0.250 154 N C 1.134 176.651 175.510 0.011 0.000 1.033 154 N CA 0.743 53.800 53.050 0.012 0.000 0.727 154 N CB -0.746 37.747 38.487 0.010 0.000 0.950 154 N HN 1.383 nan 8.380 nan 0.000 0.541 155 G N -2.462 106.346 108.800 0.013 0.000 2.184 155 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.264 155 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.264 155 G C 0.118 175.024 174.900 0.011 0.000 0.975 155 G CA 0.350 45.457 45.100 0.012 0.000 0.642 155 G HN 0.423 nan 8.290 nan 0.000 0.536 156 V N 1.161 121.082 119.914 0.012 0.000 2.394 156 V HA 0.443 4.563 4.120 -0.000 0.000 0.282 156 V C 0.542 176.645 176.094 0.015 0.000 1.031 156 V CA -0.424 61.883 62.300 0.011 0.000 0.881 156 V CB 1.582 33.410 31.823 0.009 0.000 0.982 156 V HN 0.420 nan 8.190 nan 0.000 0.451 157 D N 3.864 124.272 120.400 0.013 0.000 2.506 157 D HA 0.100 4.740 4.640 -0.000 0.000 0.234 157 D C -0.404 175.909 176.300 0.022 0.000 1.143 157 D CA 0.373 54.384 54.000 0.018 0.000 0.871 157 D CB 0.932 41.737 40.800 0.009 0.000 1.190 157 D HN 0.281 nan 8.370 nan 0.000 0.459 158 V N 3.986 123.922 119.914 0.037 0.000 2.347 158 V HA 0.136 4.256 4.120 -0.000 0.000 0.280 158 V C -0.142 175.980 176.094 0.046 0.000 1.021 158 V CA -0.792 61.532 62.300 0.040 0.000 0.847 158 V CB 1.390 33.244 31.823 0.052 0.000 0.990 158 V HN 0.590 nan 8.190 nan 0.000 0.444 159 D N 5.635 126.051 120.400 0.027 0.000 2.359 159 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 159 D C -0.449 175.872 176.300 0.035 0.000 1.264 159 D CA 0.330 54.342 54.000 0.020 0.000 0.911 159 D CB 0.211 41.011 40.800 -0.001 0.000 1.056 159 D HN 0.391 nan 8.370 nan 0.000 0.499 160 L N 2.662 123.925 121.223 0.067 0.000 2.334 160 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 160 L C 1.176 178.103 176.870 0.094 0.000 1.013 160 L CA -1.052 53.851 54.840 0.105 0.000 0.816 160 L CB 1.868 44.045 42.059 0.198 0.000 1.278 160 L HN 0.328 nan 8.230 nan 0.000 0.431 161 T N -2.175 112.443 114.554 0.107 0.000 2.766 161 T HA 0.073 4.423 4.350 -0.000 0.000 0.295 161 T C 1.014 175.794 174.700 0.133 0.000 1.024 161 T CA -0.375 61.791 62.100 0.109 0.000 1.018 161 T CB 1.171 70.126 68.868 0.144 0.000 1.002 161 T HN 0.727 nan 8.240 nan 0.000 0.532 162 K N 0.042 120.495 120.400 0.087 0.000 2.009 162 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 162 K C 2.432 179.064 176.600 0.053 0.000 1.049 162 K CA 1.363 57.686 56.287 0.060 0.000 0.929 162 K CB -0.182 32.326 32.500 0.012 0.000 0.714 162 K HN 0.514 nan 8.250 nan 0.000 0.440 163 R N 1.412 121.918 120.500 0.010 0.000 2.115 163 R HA -0.037 4.303 4.340 -0.000 0.000 0.226 163 R C 1.680 177.910 176.300 -0.117 0.000 1.100 163 R CA 1.608 57.585 56.100 -0.204 0.000 0.980 163 R CB -0.209 29.871 30.300 -0.367 0.000 0.875 163 R HN 0.357 nan 8.270 nan 0.000 0.445 164 E N -0.972 119.371 120.200 0.238 0.000 2.058 164 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 164 E C 1.597 178.260 176.600 0.106 0.000 0.997 164 E CA 1.584 58.153 56.400 0.282 0.000 0.801 164 E CB -0.287 29.597 29.700 0.307 0.000 0.746 164 E HN 0.324 nan 8.360 nan 0.000 0.450 165 F N 1.904 121.860 119.950 0.010 0.000 2.186 165 F HA -0.161 4.366 4.527 0.000 0.000 0.299 165 F C 1.688 177.450 175.800 -0.064 0.000 1.090 165 F CA 1.274 59.262 58.000 -0.019 0.000 1.307 165 F CB 0.093 39.082 39.000 -0.020 0.000 1.019 165 F HN -0.103 nan 8.300 nan 0.000 0.489 166 D N 0.508 120.915 120.400 0.011 0.000 2.123 166 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 166 D C 2.204 178.355 176.300 -0.248 0.000 0.992 166 D CA 1.473 55.398 54.000 -0.124 0.000 0.833 166 D CB -0.627 40.027 40.800 -0.243 0.000 0.954 166 D HN 0.326 nan 8.370 nan 0.000 0.455 167 L N 0.461 121.518 121.223 -0.277 0.000 2.027 167 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 167 L C 2.117 178.880 176.870 -0.179 0.000 1.074 167 L CA 1.225 55.934 54.840 -0.219 0.000 0.745 167 L CB -0.776 41.197 42.059 -0.144 0.000 0.898 167 L HN -0.014 nan 8.230 nan 0.000 0.433 168 L N 0.148 121.232 121.223 -0.231 0.000 2.042 168 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 168 L C 2.522 179.189 176.870 -0.337 0.000 1.076 168 L CA 2.142 56.822 54.840 -0.266 0.000 0.749 168 L CB -1.191 40.669 42.059 -0.331 0.000 0.893 168 L HN 0.331 nan 8.230 nan 0.000 0.432 169 A N -1.260 121.249 122.820 -0.517 0.000 1.883 169 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 169 A C 2.270 179.757 177.584 -0.162 0.000 1.186 169 A CA 2.147 53.944 52.037 -0.400 0.000 0.624 169 A CB -1.142 17.641 19.000 -0.361 0.000 0.822 169 A HN 0.306 nan 8.150 nan 0.000 0.444 170 V N 0.050 119.903 119.914 -0.102 0.000 2.295 170 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 170 V C 2.570 178.731 176.094 0.112 0.000 1.049 170 V CA 1.984 64.307 62.300 0.038 0.000 1.024 170 V CB -0.821 31.024 31.823 0.037 0.000 0.648 170 V HN 0.567 nan 8.190 nan 0.000 0.447 171 L N 0.032 121.273 121.223 0.030 0.000 2.079 171 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 171 L C 2.612 179.510 176.870 0.047 0.000 1.081 171 L CA 1.666 56.541 54.840 0.058 0.000 0.752 171 L CB -0.665 41.405 42.059 0.018 0.000 0.896 171 L HN 0.378 nan 8.230 nan 0.000 0.433 172 A N -0.959 121.848 122.820 -0.022 0.000 1.930 172 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 172 A C 2.174 179.729 177.584 -0.048 0.000 1.176 172 A CA 0.765 52.781 52.037 -0.035 0.000 0.632 172 A CB -0.235 18.720 19.000 -0.075 0.000 0.819 172 A HN 0.280 nan 8.150 nan 0.000 0.445 173 E N 0.087 120.233 120.200 -0.091 0.000 2.160 173 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 173 E C 0.159 176.554 176.600 -0.341 0.000 0.991 173 E CA 1.214 57.484 56.400 -0.216 0.000 0.810 173 E CB -0.277 29.256 29.700 -0.279 0.000 0.742 173 E HN 0.850 nan 8.360 nan 0.000 0.466 174 H N 0.167 119.233 119.070 -0.006 0.000 2.502 174 H HA 0.120 4.676 4.556 0.000 0.000 0.268 174 H C -0.304 175.030 175.328 0.011 0.000 1.177 174 H CA -0.398 55.653 56.048 0.005 0.000 0.961 174 H CB 0.051 29.819 29.762 0.009 0.000 1.737 174 H HN 0.007 nan 8.280 nan 0.000 0.569 175 K N 0.371 120.809 120.400 0.064 0.000 2.485 175 K HA 0.032 4.352 4.320 -0.000 0.000 0.277 175 K C 0.813 177.451 176.600 0.064 0.000 0.990 175 K CA 0.837 57.159 56.287 0.058 0.000 0.994 175 K CB 0.621 33.138 32.500 0.029 0.000 0.906 175 K HN 0.399 nan 8.250 nan 0.000 0.488 176 T N -2.317 112.278 114.554 0.069 0.000 7.679 176 T HA -0.290 4.060 4.350 -0.000 0.000 0.300 176 T C 0.262 174.995 174.700 0.055 0.000 2.098 176 T CA 0.833 62.967 62.100 0.057 0.000 3.313 176 T CB -1.949 66.940 68.868 0.036 0.000 1.898 176 T HN 1.189 nan 8.240 nan 0.000 1.144 177 A N 0.856 123.722 122.820 0.076 0.000 2.327 177 A HA 0.713 5.033 4.320 -0.000 0.000 0.283 177 A C 0.351 177.968 177.584 0.054 0.000 1.127 177 A CA -0.128 51.947 52.037 0.062 0.000 0.810 177 A CB 1.337 20.387 19.000 0.084 0.000 1.066 177 A HN 1.037 nan 8.150 nan 0.000 0.492 178 V N 3.682 123.611 119.914 0.025 0.000 2.406 178 V HA 0.288 4.408 4.120 -0.000 0.000 0.272 178 V C -0.074 176.022 176.094 0.003 0.000 1.043 178 V CA 0.026 62.337 62.300 0.019 0.000 0.915 178 V CB 0.539 32.352 31.823 -0.016 0.000 0.988 178 V HN 0.682 nan 8.190 nan 0.000 0.466 179 L N 4.970 126.218 121.223 0.042 0.000 2.322 179 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 179 L C 0.633 177.552 176.870 0.081 0.000 1.014 179 L CA -0.275 54.580 54.840 0.026 0.000 0.815 179 L CB 2.211 44.284 42.059 0.024 0.000 1.247 179 L HN 0.774 nan 8.230 nan 0.000 0.421 180 S N 2.323 118.040 115.700 0.028 0.000 2.645 180 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 180 S C 1.040 175.716 174.600 0.125 0.000 1.258 180 S CA -0.567 57.647 58.200 0.023 0.000 0.990 180 S CB 1.422 64.608 63.200 -0.024 0.000 0.967 180 S HN 0.752 nan 8.310 nan 0.000 0.556 181 R N 0.435 121.026 120.500 0.152 0.000 2.103 181 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 181 R C 2.290 178.588 176.300 -0.003 0.000 1.142 181 R CA 1.675 57.872 56.100 0.161 0.000 0.960 181 R CB -1.146 29.227 30.300 0.122 0.000 0.858 181 R HN 0.839 nan 8.270 nan 0.000 0.439 182 A N 0.627 123.432 122.820 -0.025 0.000 1.902 182 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 182 A C 2.075 179.632 177.584 -0.045 0.000 1.181 182 A CA 1.508 53.510 52.037 -0.059 0.000 0.623 182 A CB -0.478 18.497 19.000 -0.042 0.000 0.818 182 A HN 0.520 nan 8.150 nan 0.000 0.443 183 Q N -0.539 119.249 119.800 -0.020 0.000 2.084 183 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 183 Q C 2.050 178.048 176.000 -0.003 0.000 0.978 183 Q CA 1.503 57.294 55.803 -0.020 0.000 0.844 183 Q CB -0.304 28.413 28.738 -0.035 0.000 0.898 183 Q HN 0.684 nan 8.270 nan 0.000 0.426 184 L N 0.072 121.310 121.223 0.024 0.000 2.109 184 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 184 L C 2.214 179.148 176.870 0.106 0.000 1.086 184 L CA 0.660 55.544 54.840 0.072 0.000 0.760 184 L CB -0.293 41.826 42.059 0.100 0.000 0.910 184 L HN 0.251 nan 8.230 nan 0.000 0.437 185 L N -0.236 120.950 121.223 -0.062 0.000 2.042 185 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 185 L C 2.632 179.469 176.870 -0.055 0.000 1.076 185 L CA 1.445 56.142 54.840 -0.238 0.000 0.749 185 L CB -0.350 41.404 42.059 -0.508 0.000 0.893 185 L HN 0.362 nan 8.230 nan 0.000 0.432 186 E N 0.450 120.644 120.200 -0.010 0.000 2.015 186 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 186 E C 2.327 178.964 176.600 0.061 0.000 0.991 186 E CA 1.110 57.537 56.400 0.046 0.000 0.802 186 E CB -0.042 29.673 29.700 0.024 0.000 0.759 186 E HN 0.403 nan 8.360 nan 0.000 0.447 187 L N 0.115 121.362 121.223 0.039 0.000 2.156 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 187 L C 2.251 179.117 176.870 -0.007 0.000 1.095 187 L CA 0.497 55.352 54.840 0.025 0.000 0.770 187 L CB 0.055 42.125 42.059 0.019 0.000 0.914 187 L HN 0.125 nan 8.230 nan 0.000 0.439 188 V N -2.914 116.990 119.914 -0.016 0.000 2.922 188 V HA -0.030 4.090 4.120 -0.000 0.000 0.242 188 V C 1.561 177.458 176.094 -0.328 0.000 1.094 188 V CA 0.675 62.843 62.300 -0.219 0.000 1.106 188 V CB 0.016 31.628 31.823 -0.352 0.000 0.799 188 V HN 0.490 nan 8.190 nan 0.000 0.474 189 W N 0.085 121.297 121.300 -0.147 0.000 3.177 189 W HA 0.367 5.027 4.660 0.001 0.000 0.309 189 W C 1.649 178.229 176.519 0.101 0.000 1.224 189 W CA 0.737 58.026 57.345 -0.093 0.000 1.718 189 W CB 0.556 29.818 29.460 -0.330 0.000 1.078 189 W HN 0.483 nan 8.180 nan 0.000 0.618 190 G N 0.789 109.735 108.800 0.243 0.000 2.143 190 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.248 190 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.248 190 G C -0.166 174.945 174.900 0.351 0.000 0.991 190 G CA -0.103 45.137 45.100 0.234 0.000 0.689 190 G HN 0.104 nan 8.290 nan 0.000 0.522 191 Y N 1.130 121.482 120.300 0.087 0.000 2.597 191 Y HA 0.351 4.900 4.550 -0.001 0.000 0.336 191 Y C 1.428 177.330 175.900 0.003 0.000 1.216 191 Y CA -0.298 57.780 58.100 -0.036 0.000 1.463 191 Y CB 0.788 38.950 38.460 -0.496 0.000 1.303 191 Y HN 0.365 nan 8.280 nan 0.000 0.576 192 D N 0.390 120.959 120.400 0.282 0.000 2.513 192 D HA 0.105 4.745 4.640 -0.000 0.000 0.222 192 D C -0.457 175.981 176.300 0.231 0.000 1.210 192 D CA -0.141 53.984 54.000 0.208 0.000 0.825 192 D CB -0.827 40.089 40.800 0.194 0.000 1.037 192 D HN 0.237 nan 8.370 nan 0.000 0.506 196 D N 1.397 121.837 120.400 0.067 0.000 2.524 196 D HA 0.531 5.171 4.640 -0.000 0.000 0.222 196 D C -0.213 176.090 176.300 0.004 0.000 1.142 196 D CA 0.748 54.762 54.000 0.024 0.000 0.973 196 D CB 0.483 41.302 40.800 0.031 0.000 1.025 196 D HN 0.642 nan 8.370 nan 0.000 0.519 197 T N 1.378 115.911 114.554 -0.035 0.000 2.903 197 T HA 0.288 4.638 4.350 -0.000 0.000 0.299 197 T C 0.530 175.168 174.700 -0.103 0.000 1.093 197 T CA -0.826 61.226 62.100 -0.081 0.000 1.002 197 T CB 0.817 69.626 68.868 -0.099 0.000 1.127 197 T HN 0.239 nan 8.240 nan 0.000 0.488 198 N N 3.361 122.028 118.700 -0.056 0.000 2.268 198 N HA 0.030 4.769 4.740 -0.000 0.000 0.204 198 N C 1.499 176.967 175.510 -0.070 0.000 1.124 198 N CA 0.086 53.113 53.050 -0.039 0.000 0.838 198 N CB -0.065 38.439 38.487 0.028 0.000 0.994 198 N HN 0.290 nan 8.380 nan 0.000 0.489 199 V N 0.122 119.950 119.914 -0.142 0.000 2.407 199 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 199 V C 1.954 177.838 176.094 -0.350 0.000 1.055 199 V CA 1.319 63.537 62.300 -0.136 0.000 1.049 199 V CB -0.217 31.445 31.823 -0.268 0.000 0.662 199 V HN 0.212 nan 8.190 nan 0.000 0.455 200 V N 0.664 120.187 119.914 -0.652 0.000 2.295 200 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 200 V C 2.163 178.051 176.094 -0.343 0.000 1.049 200 V CA 2.626 64.577 62.300 -0.581 0.000 1.024 200 V CB -0.990 30.527 31.823 -0.511 0.000 0.648 200 V HN 0.641 nan 8.190 nan 0.000 0.447 201 D N 0.093 120.352 120.400 -0.236 0.000 2.144 201 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 201 D C 2.057 178.247 176.300 -0.184 0.000 0.984 201 D CA 1.309 55.225 54.000 -0.140 0.000 0.834 201 D CB -0.334 40.474 40.800 0.014 0.000 0.955 201 D HN 0.288 nan 8.370 nan 0.000 0.465 202 V N 0.167 119.953 119.914 -0.214 0.000 2.261 202 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 202 V C 1.910 177.548 176.094 -0.761 0.000 1.047 202 V CA 1.499 63.536 62.300 -0.438 0.000 1.015 202 V CB -0.587 30.993 31.823 -0.405 0.000 0.642 202 V HN 0.184 nan 8.190 nan 0.000 0.446 203 F N -0.830 118.806 119.950 -0.523 0.000 2.234 203 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 203 F C 2.274 177.939 175.800 -0.226 0.000 1.087 203 F CA 1.053 58.842 58.000 -0.351 0.000 1.340 203 F CB -0.232 38.829 39.000 0.103 0.000 1.031 203 F HN 0.058 nan 8.300 nan 0.000 0.500 204 I N -0.006 120.490 120.570 -0.123 0.000 2.163 204 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 204 I C 2.750 178.813 176.117 -0.089 0.000 1.085 204 I CA 1.770 62.969 61.300 -0.169 0.000 1.347 204 I CB -1.903 35.853 38.000 -0.407 0.000 1.044 204 I HN 0.169 nan 8.210 nan 0.000 0.408 205 G N -0.032 108.688 108.800 -0.133 0.000 2.442 205 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.219 205 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.219 205 G C 1.538 176.455 174.900 0.028 0.000 1.141 205 G CA 0.478 45.538 45.100 -0.067 0.000 0.763 205 G HN 0.225 nan 8.290 nan 0.000 0.554 206 Y N 0.602 120.852 120.300 -0.083 0.000 2.114 206 Y HA 0.016 4.566 4.550 0.001 0.000 0.284 206 Y C 2.841 178.716 175.900 -0.042 0.000 1.143 206 Y CA 0.206 58.249 58.100 -0.096 0.000 1.135 206 Y CB -1.109 37.245 38.460 -0.176 0.000 0.980 206 Y HN 0.077 nan 8.280 nan 0.000 0.499 207 L N -0.608 120.706 121.223 0.152 0.000 2.046 207 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 207 L C 2.597 179.492 176.870 0.041 0.000 1.077 207 L CA 1.401 56.293 54.840 0.085 0.000 0.747 207 L CB -0.456 41.637 42.059 0.056 0.000 0.896 207 L HN 0.121 nan 8.230 nan 0.000 0.432 208 R N -0.341 120.173 120.500 0.024 0.000 2.083 208 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 208 R C 2.426 178.732 176.300 0.011 0.000 1.137 208 R CA 1.490 57.591 56.100 0.002 0.000 0.951 208 R CB -0.223 30.075 30.300 -0.003 0.000 0.851 208 R HN 0.248 nan 8.270 nan 0.000 0.434 209 R N 0.488 121.005 120.500 0.029 0.000 2.091 209 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 209 R C 2.136 178.445 176.300 0.016 0.000 1.136 209 R CA 1.649 57.763 56.100 0.024 0.000 0.959 209 R CB -0.072 30.249 30.300 0.036 0.000 0.856 209 R HN 0.162 nan 8.270 nan 0.000 0.437 210 K N 0.282 120.695 120.400 0.023 0.000 2.103 210 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 210 K C 2.055 178.663 176.600 0.013 0.000 1.052 210 K CA 1.004 57.300 56.287 0.015 0.000 0.945 210 K CB -0.046 32.468 32.500 0.022 0.000 0.722 210 K HN 0.165 nan 8.250 nan 0.000 0.443 211 L N 0.889 122.119 121.223 0.012 0.000 2.156 211 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 211 L C 1.629 178.499 176.870 0.000 0.000 1.095 211 L CA 1.187 56.030 54.840 0.005 0.000 0.770 211 L CB -0.115 41.942 42.059 -0.004 0.000 0.914 211 L HN 0.174 nan 8.230 nan 0.000 0.439 212 E N 0.134 120.333 120.200 -0.002 0.000 2.479 212 E HA 0.149 4.499 4.350 -0.000 0.000 0.193 212 E C 1.006 177.607 176.600 0.000 0.000 1.049 212 E CA -0.067 56.330 56.400 -0.004 0.000 0.870 212 E CB 0.269 29.965 29.700 -0.008 0.000 0.944 212 E HN 0.409 nan 8.360 nan 0.000 0.492 217 P HA 0.474 nan 4.420 nan 0.000 0.274 217 P C -0.301 177.003 177.300 0.006 0.000 1.237 217 P CA -0.622 62.490 63.100 0.019 0.000 0.793 217 P CB 1.147 32.865 31.700 0.030 0.000 0.977 218 R N 1.207 121.711 120.500 0.006 0.000 2.316 218 R HA 0.217 4.557 4.340 -0.000 0.000 0.314 218 R C 0.529 176.757 176.300 -0.120 0.000 1.069 218 R CA 0.188 56.248 56.100 -0.066 0.000 0.959 218 R CB -0.339 29.922 30.300 -0.065 0.000 0.987 218 R HN 0.497 nan 8.270 nan 0.000 0.446 219 L N 3.854 124.973 121.223 -0.174 0.000 2.575 219 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 219 L C -0.168 176.543 176.870 -0.265 0.000 1.075 219 L CA -0.233 54.531 54.840 -0.127 0.000 0.867 219 L CB 0.254 42.292 42.059 -0.035 0.000 1.097 219 L HN 0.442 nan 8.230 nan 0.000 0.485 220 L N 0.768 121.777 121.223 -0.357 0.000 2.316 220 L HA 0.430 4.770 4.340 -0.000 0.000 0.280 220 L C -0.661 176.024 176.870 -0.308 0.000 1.006 220 L CA -0.213 54.502 54.840 -0.209 0.000 0.836 220 L CB 0.519 42.533 42.059 -0.074 0.000 1.221 220 L HN -0.010 nan 8.230 nan 0.000 0.418 221 H N 2.925 122.052 119.070 0.095 0.000 2.472 221 H HA 0.461 5.017 4.556 -0.000 0.000 0.338 221 H C -0.599 174.803 175.328 0.124 0.000 1.133 221 H CA -0.658 55.440 56.048 0.084 0.000 1.216 221 H CB 1.595 31.384 29.762 0.045 0.000 1.497 221 H HN 0.451 nan 8.280 nan 0.000 0.500 222 T N 3.079 117.748 114.554 0.191 0.000 2.756 222 T HA 0.226 4.576 4.350 -0.000 0.000 0.290 222 T C 0.290 174.966 174.700 -0.040 0.000 0.985 222 T CA -0.638 61.511 62.100 0.082 0.000 0.955 222 T CB 0.638 69.583 68.868 0.128 0.000 0.930 222 T HN 0.239 nan 8.240 nan 0.000 0.451 223 V N 4.624 124.437 119.914 -0.167 0.000 2.277 223 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 223 V C 0.546 176.525 176.094 -0.193 0.000 1.036 223 V CA -0.994 61.224 62.300 -0.137 0.000 0.821 223 V CB 0.298 32.052 31.823 -0.115 0.000 1.052 223 V HN 0.649 nan 8.190 nan 0.000 0.462 224 R N 3.657 124.076 120.500 -0.135 0.000 2.538 224 R HA 0.366 4.706 4.340 -0.000 0.000 0.282 224 R C 1.336 177.562 176.300 -0.124 0.000 1.009 224 R CA 1.389 57.409 56.100 -0.133 0.000 1.063 224 R CB -0.125 30.130 30.300 -0.076 0.000 0.945 224 R HN 1.070 nan 8.270 nan 0.000 0.414 225 G N 1.826 110.543 108.800 -0.138 0.000 2.179 225 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G C 0.253 175.081 174.900 -0.119 0.000 0.977 225 G CA 0.334 45.369 45.100 -0.108 0.000 0.641 225 G HN 0.497 nan 8.290 nan 0.000 0.533 226 V N -1.276 118.539 119.914 -0.164 0.000 3.161 226 V HA 0.753 4.873 4.120 -0.000 0.000 0.221 226 V C 1.564 177.536 176.094 -0.203 0.000 1.296 226 V CA 1.596 63.808 62.300 -0.148 0.000 1.306 226 V CB 0.331 32.085 31.823 -0.116 0.000 1.171 226 V HN 1.818 nan 8.190 nan 0.000 0.513 227 G N -0.271 108.326 108.800 -0.339 0.000 2.398 227 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 227 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 227 G C -2.074 172.427 174.900 -0.664 0.000 1.277 227 G CA -0.563 44.242 45.100 -0.492 0.000 0.927 227 G HN 0.053 nan 8.290 nan 0.000 0.477 228 F N -0.535 119.418 119.950 0.005 0.000 2.563 228 F HA 0.799 5.326 4.527 0.000 0.000 0.316 228 F C 0.062 175.886 175.800 0.040 0.000 1.076 228 F CA -0.960 57.056 58.000 0.026 0.000 0.921 228 F CB 2.515 41.526 39.000 0.019 0.000 1.209 228 F HN 0.473 nan 8.300 nan 0.000 0.462 229 V N 4.071 124.136 119.914 0.252 0.000 2.777 229 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 229 V C -1.904 174.319 176.094 0.215 0.000 1.112 229 V CA -0.756 61.658 62.300 0.190 0.000 0.917 229 V CB 2.046 33.948 31.823 0.132 0.000 1.018 229 V HN 0.669 nan 8.190 nan 0.000 0.426 230 L N 7.313 128.627 121.223 0.152 0.000 2.260 230 L HA 0.765 5.105 4.340 -0.000 0.000 0.289 230 L C -0.205 176.750 176.870 0.141 0.000 1.057 230 L CA 0.493 55.407 54.840 0.123 0.000 0.811 230 L CB 0.694 42.790 42.059 0.062 0.000 1.184 230 L HN 0.848 nan 8.230 nan 0.000 0.429 231 R N 4.816 125.436 120.500 0.200 0.000 2.579 231 R HA 0.334 4.674 4.340 -0.000 0.000 0.260 231 R C -1.299 175.122 176.300 0.203 0.000 1.103 231 R CA -0.902 55.296 56.100 0.163 0.000 0.942 231 R CB 1.335 31.706 30.300 0.117 0.000 1.251 231 R HN 0.625 nan 8.270 nan 0.000 0.450 232 M N 4.237 123.906 119.600 0.115 0.000 2.364 232 M HA 0.087 4.567 4.480 -0.000 0.000 0.342 232 M C 0.192 176.556 176.300 0.108 0.000 1.601 232 M CA 0.285 55.644 55.300 0.099 0.000 1.156 232 M CB 0.386 33.019 32.600 0.055 0.000 1.912 232 M HN 0.625 nan 8.290 nan 0.000 0.460 233 Q N 0.000 119.894 119.800 0.157 0.000 2.315 233 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 233 Q CA 0.000 55.893 55.803 0.151 0.000 1.022 233 Q CB 0.000 28.841 28.738 0.171 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481