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 1l3i_1_C DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.173 176.117 0.093 0.000 1.063 2 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 2 I CB 0.000 37.831 38.000 -0.281 0.000 1.214 3 P HA 0.075 nan 4.420 nan 0.000 0.266 3 P C 0.112 177.543 177.300 0.219 0.000 1.193 3 P CA -0.040 63.122 63.100 0.103 0.000 0.770 3 P CB 0.694 32.433 31.700 0.064 0.000 0.836 4 D N 1.043 121.550 120.400 0.178 0.000 2.178 4 D HA -0.153 4.488 4.640 0.000 0.000 0.201 4 D C 0.951 177.405 176.300 0.257 0.000 0.980 4 D CA 1.299 55.425 54.000 0.209 0.000 0.842 4 D CB -0.363 40.468 40.800 0.051 0.000 0.948 4 D HN 0.556 nan 8.370 nan 0.000 0.472 5 D N 0.303 120.801 120.400 0.163 0.000 2.324 5 D HA -0.074 4.566 4.640 0.000 0.000 0.235 5 D C 0.516 176.892 176.300 0.128 0.000 1.095 5 D CA 0.204 54.281 54.000 0.128 0.000 0.871 5 D CB -0.461 40.384 40.800 0.075 0.000 0.906 5 D HN 0.211 nan 8.370 nan 0.000 0.522 6 E N -0.655 119.643 120.200 0.163 0.000 2.651 6 E HA 0.164 4.514 4.350 0.000 0.000 0.208 6 E C -0.753 175.854 176.600 0.013 0.000 0.997 6 E CA -0.384 56.067 56.400 0.085 0.000 1.020 6 E CB 0.331 30.075 29.700 0.073 0.000 1.052 6 E HN 0.147 nan 8.360 nan 0.000 0.465 7 F N 1.007 121.020 119.950 0.105 0.000 2.426 7 F HA 0.383 4.910 4.527 0.000 0.000 0.348 7 F C 0.357 176.192 175.800 0.057 0.000 1.124 7 F CA -0.848 57.210 58.000 0.095 0.000 1.008 7 F CB 0.982 40.013 39.000 0.051 0.000 1.139 7 F HN -0.130 nan 8.300 nan 0.000 0.452 8 I N 5.302 125.969 120.570 0.161 0.000 2.517 8 I HA 0.066 4.236 4.170 0.000 0.000 0.285 8 I C 0.354 176.548 176.117 0.128 0.000 1.106 8 I CA 0.110 61.470 61.300 0.100 0.000 1.402 8 I CB 0.312 38.338 38.000 0.044 0.000 1.399 8 I HN 0.546 nan 8.210 nan 0.000 0.535 9 K N 4.913 125.369 120.400 0.094 0.000 2.240 9 K HA 0.431 4.751 4.320 0.000 0.000 0.237 9 K C -0.268 176.363 176.600 0.051 0.000 1.027 9 K CA -0.943 55.390 56.287 0.076 0.000 0.937 9 K CB 0.862 33.398 32.500 0.060 0.000 1.171 9 K HN 0.466 nan 8.250 nan 0.000 0.479 10 N N 0.733 119.457 118.700 0.040 0.000 2.493 10 N HA 0.137 4.877 4.740 0.000 0.000 0.279 10 N C -2.402 173.121 175.510 0.022 0.000 1.082 10 N CA -1.567 51.500 53.050 0.029 0.000 0.963 10 N CB 1.616 40.121 38.487 0.029 0.000 1.627 10 N HN 0.151 nan 8.380 nan 0.000 0.499 11 P HA -0.162 nan 4.420 nan 0.000 0.217 11 P C 0.900 178.207 177.300 0.011 0.000 1.148 11 P CA 1.398 64.506 63.100 0.013 0.000 0.834 11 P CB 0.197 31.904 31.700 0.011 0.000 0.783 12 S N -1.782 113.925 115.700 0.011 0.000 2.558 12 S HA 0.097 4.567 4.470 0.000 0.000 0.217 12 S C 0.775 175.380 174.600 0.009 0.000 0.975 12 S CA -0.227 57.979 58.200 0.009 0.000 0.912 12 S CB -0.599 62.607 63.200 0.010 0.000 0.776 12 S HN -0.074 nan 8.310 nan 0.000 0.526 13 V N 4.394 124.315 119.914 0.011 0.000 2.384 13 V HA 0.485 4.605 4.120 0.000 0.000 0.287 13 V C -2.192 173.904 176.094 0.002 0.000 1.020 13 V CA -2.109 60.196 62.300 0.009 0.000 0.850 13 V CB 1.328 33.161 31.823 0.016 0.000 0.987 13 V HN 0.260 nan 8.190 nan 0.000 0.436 14 P HA 0.595 nan 4.420 nan 0.000 0.276 14 P C 0.158 177.439 177.300 -0.031 0.000 1.252 14 P CA 0.422 63.513 63.100 -0.015 0.000 0.802 14 P CB 1.412 33.103 31.700 -0.016 0.000 1.035 15 G N 0.470 109.241 108.800 -0.049 0.000 2.423 15 G HA2 0.020 3.980 3.960 0.000 0.000 0.684 15 G HA3 0.020 3.980 3.960 0.000 0.000 0.684 15 G C -3.235 171.602 174.900 -0.105 0.000 1.309 15 G CA -0.819 44.223 45.100 -0.095 0.000 0.950 15 G HN 0.595 nan 8.290 nan 0.000 0.587 16 P HA 0.393 nan 4.420 nan 0.000 0.276 16 P C 0.242 177.389 177.300 -0.256 0.000 1.252 16 P CA 0.054 62.924 63.100 -0.383 0.000 0.802 16 P CB 0.638 31.797 31.700 -0.903 0.000 1.035 17 T N 1.137 115.550 114.554 -0.235 0.000 2.916 17 T HA 0.286 4.636 4.350 0.000 0.000 0.303 17 T C 0.896 175.510 174.700 -0.143 0.000 1.025 17 T CA 0.150 62.162 62.100 -0.148 0.000 1.142 17 T CB 0.082 68.879 68.868 -0.118 0.000 0.947 17 T HN 0.581 nan 8.240 nan 0.000 0.544 21 V N 1.345 121.237 119.914 -0.037 0.000 2.407 21 V HA -0.103 4.017 4.120 0.000 0.000 0.245 21 V C 2.052 178.117 176.094 -0.049 0.000 1.041 21 V CA 1.931 64.207 62.300 -0.041 0.000 1.040 21 V CB -0.329 31.470 31.823 -0.040 0.000 0.671 21 V HN 0.156 nan 8.190 nan 0.000 0.455 22 R N -0.781 119.687 120.500 -0.054 0.000 2.120 22 R HA -0.194 4.147 4.340 0.000 0.000 0.234 22 R C 2.409 178.683 176.300 -0.043 0.000 1.123 22 R CA 1.651 57.719 56.100 -0.054 0.000 0.975 22 R CB -0.891 29.371 30.300 -0.063 0.000 0.866 22 R HN 0.581 nan 8.270 nan 0.000 0.446 23 C N 0.745 120.022 119.300 -0.038 0.000 2.432 23 C HA -0.076 4.384 4.460 0.000 0.000 0.277 23 C C 2.495 177.456 174.990 -0.049 0.000 1.249 23 C CA 0.611 59.608 59.018 -0.035 0.000 1.725 23 C CB -0.922 26.800 27.740 -0.029 0.000 2.028 23 C HN 0.458 nan 8.230 nan 0.000 0.477 24 L N 1.111 122.300 121.223 -0.057 0.000 2.093 24 L HA 0.204 4.544 4.340 0.000 0.000 0.208 24 L C 1.336 178.145 176.870 -0.102 0.000 1.085 24 L CA 1.377 56.169 54.840 -0.080 0.000 0.755 24 L CB -0.815 41.197 42.059 -0.078 0.000 0.904 24 L HN 0.350 nan 8.230 nan 0.000 0.435 28 L N 1.632 122.761 121.223 -0.156 0.000 2.131 28 L HA 0.065 4.405 4.340 0.000 0.000 0.206 28 L C 2.720 179.522 176.870 -0.113 0.000 1.087 28 L CA 1.776 56.487 54.840 -0.214 0.000 0.767 28 L CB -0.468 41.360 42.059 -0.386 0.000 0.917 28 L HN 0.465 nan 8.230 nan 0.000 0.441 29 A N -0.439 122.333 122.820 -0.079 0.000 1.968 29 A HA -0.136 4.184 4.320 0.000 0.000 0.217 29 A C 0.879 178.448 177.584 -0.025 0.000 1.169 29 A CA 0.466 52.478 52.037 -0.040 0.000 0.638 29 A CB -0.228 18.753 19.000 -0.031 0.000 0.812 29 A HN 0.522 nan 8.150 nan 0.000 0.446 30 E N -1.058 119.123 120.200 -0.031 0.000 2.240 30 E HA -0.143 4.207 4.350 0.000 0.000 0.194 30 E C -2.313 174.282 176.600 -0.009 0.000 1.385 30 E CA 0.190 56.579 56.400 -0.019 0.000 0.686 30 E CB -1.873 27.819 29.700 -0.012 0.000 1.125 30 E HN 0.471 nan 8.360 nan 0.000 0.359 31 P HA 0.114 nan 4.420 nan 0.000 0.264 31 P C 0.279 177.578 177.300 -0.001 0.000 1.193 31 P CA 0.329 63.427 63.100 -0.003 0.000 0.763 31 P CB 0.964 32.660 31.700 -0.006 0.000 0.810 32 G N 1.869 110.671 108.800 0.004 0.000 2.448 32 G HA2 0.235 4.195 3.960 0.000 0.000 0.324 32 G HA3 0.235 4.195 3.960 0.000 0.000 0.324 32 G C 0.375 175.278 174.900 0.005 0.000 1.203 32 G CA -0.719 44.383 45.100 0.005 0.000 0.954 32 G HN 0.276 nan 8.290 nan 0.000 0.480 33 K N 0.425 120.827 120.400 0.003 0.000 2.360 33 K HA -0.074 4.246 4.320 0.000 0.000 0.201 33 K C 0.803 177.406 176.600 0.005 0.000 1.046 33 K CA 0.827 57.115 56.287 0.002 0.000 0.940 33 K CB 0.201 32.702 32.500 0.001 0.000 0.748 33 K HN 0.305 nan 8.250 nan 0.000 0.465 34 N N 0.788 119.494 118.700 0.009 0.000 2.214 34 N HA 0.033 4.773 4.740 0.000 0.000 0.214 34 N C -0.726 174.796 175.510 0.020 0.000 1.132 34 N CA 0.186 53.244 53.050 0.014 0.000 0.856 34 N CB 0.514 39.009 38.487 0.014 0.000 1.020 34 N HN 0.065 nan 8.380 nan 0.000 0.509 35 D N 0.262 120.674 120.400 0.020 0.000 2.264 35 D HA 0.225 4.865 4.640 0.000 0.000 0.249 35 D C 0.006 176.329 176.300 0.038 0.000 1.070 35 D CA -0.126 53.891 54.000 0.028 0.000 0.912 35 D CB 2.321 43.135 40.800 0.024 0.000 1.193 35 D HN -0.252 nan 8.370 nan 0.000 0.427 36 V N 1.413 121.363 119.914 0.060 0.000 2.384 36 V HA 0.653 4.773 4.120 0.000 0.000 0.287 36 V C 0.137 176.297 176.094 0.110 0.000 1.020 36 V CA -0.621 61.741 62.300 0.102 0.000 0.850 36 V CB 1.188 33.097 31.823 0.142 0.000 0.987 36 V HN 0.675 nan 8.190 nan 0.000 0.436 37 A N 4.344 127.234 122.820 0.117 0.000 2.380 37 A HA 0.925 5.245 4.320 0.000 0.000 0.315 37 A C -1.024 176.658 177.584 0.164 0.000 1.101 37 A CA -0.729 51.370 52.037 0.103 0.000 0.771 37 A CB 2.183 21.215 19.000 0.053 0.000 1.287 37 A HN 0.881 nan 8.150 nan 0.000 0.436 38 V N 1.102 121.089 119.914 0.122 0.000 2.588 38 V HA 0.592 4.712 4.120 0.000 0.000 0.304 38 V C -1.672 174.465 176.094 0.072 0.000 1.042 38 V CA -0.486 61.894 62.300 0.134 0.000 0.877 38 V CB 1.841 33.721 31.823 0.094 0.000 0.996 38 V HN 0.950 nan 8.190 nan 0.000 0.425 39 D N 5.140 125.583 120.400 0.071 0.000 2.472 39 D HA 0.340 4.980 4.640 0.000 0.000 0.234 39 D C -0.526 175.796 176.300 0.037 0.000 1.088 39 D CA -0.124 53.900 54.000 0.040 0.000 0.882 39 D CB 1.516 42.336 40.800 0.034 0.000 1.037 39 D HN 0.344 nan 8.370 nan 0.000 0.520 40 V N 3.586 123.514 119.914 0.023 0.000 2.415 40 V HA 0.505 4.625 4.120 0.000 0.000 0.267 40 V C 1.249 177.350 176.094 0.011 0.000 1.042 40 V CA 0.288 62.598 62.300 0.017 0.000 1.000 40 V CB 0.547 32.375 31.823 0.008 0.000 1.015 40 V HN 0.864 nan 8.190 nan 0.000 0.478 41 G N 3.917 112.726 108.800 0.014 0.000 2.643 41 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 41 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 41 G C 0.599 175.502 174.900 0.006 0.000 1.120 41 G CA -0.046 45.059 45.100 0.009 0.000 1.165 41 G HN 1.339 nan 8.290 nan 0.000 0.540 42 C N 0.071 119.380 119.300 0.015 0.000 2.437 42 C HA 0.458 4.918 4.460 0.000 0.000 0.283 42 C C 2.818 177.811 174.990 0.006 0.000 1.424 42 C CA 0.803 59.829 59.018 0.014 0.000 1.782 42 C CB -1.268 26.490 27.740 0.030 0.000 1.833 42 C HN 2.533 nan 8.230 nan 0.000 0.532 43 G N 1.409 110.213 108.800 0.006 0.000 2.660 43 G HA2 -0.387 3.573 3.960 0.000 0.000 0.321 43 G HA3 -0.387 3.573 3.960 0.000 0.000 0.321 43 G C 0.906 175.814 174.900 0.014 0.000 1.246 43 G CA 1.522 46.623 45.100 0.001 0.000 1.000 43 G HN 0.528 nan 8.290 nan 0.000 0.550 44 T N 1.454 116.008 114.554 -0.001 0.000 2.995 44 T HA 0.342 4.692 4.350 0.000 0.000 0.269 44 T C 2.061 176.822 174.700 0.102 0.000 1.091 44 T CA 2.224 64.347 62.100 0.038 0.000 1.128 44 T CB -0.320 68.545 68.868 -0.004 0.000 0.891 44 T HN 2.388 nan 8.240 nan 0.000 0.492 45 G N 0.137 108.964 108.800 0.044 0.000 2.168 45 G HA2 -0.155 3.805 3.960 0.000 0.000 0.197 45 G HA3 -0.155 3.805 3.960 0.000 0.000 0.197 45 G C 1.057 176.019 174.900 0.103 0.000 0.997 45 G CA 0.166 45.339 45.100 0.122 0.000 0.658 45 G HN 0.583 nan 8.290 nan 0.000 0.513 46 G N 0.290 108.961 108.800 -0.215 0.000 2.476 46 G HA2 -0.076 3.884 3.960 0.000 0.000 0.218 46 G HA3 -0.076 3.884 3.960 0.000 0.000 0.218 46 G C 1.748 176.588 174.900 -0.099 0.000 1.164 46 G CA 2.368 47.213 45.100 -0.424 0.000 0.768 46 G HN 1.013 nan 8.290 nan 0.000 0.560 47 V N 0.339 120.215 119.914 -0.062 0.000 2.535 47 V HA -0.084 4.036 4.120 0.000 0.000 0.246 47 V C 3.069 179.174 176.094 0.018 0.000 1.045 47 V CA 2.073 64.360 62.300 -0.022 0.000 1.058 47 V CB -0.616 31.190 31.823 -0.028 0.000 0.689 47 V HN 0.360 nan 8.190 nan 0.000 0.461 48 T N 0.719 115.294 114.554 0.035 0.000 2.746 48 T HA -0.169 4.181 4.350 0.000 0.000 0.267 48 T C 1.906 176.642 174.700 0.060 0.000 1.039 48 T CA 1.572 63.699 62.100 0.046 0.000 1.142 48 T CB -0.301 68.598 68.868 0.052 0.000 0.866 48 T HN 0.182 nan 8.240 nan 0.000 0.444 49 L N 1.072 122.362 121.223 0.111 0.000 2.046 49 L HA -0.060 4.280 4.340 0.000 0.000 0.208 49 L C 2.650 179.554 176.870 0.056 0.000 1.077 49 L CA 1.512 56.414 54.840 0.102 0.000 0.747 49 L CB -0.517 41.646 42.059 0.173 0.000 0.896 49 L HN 0.146 nan 8.230 nan 0.000 0.432 50 E N -0.437 119.801 120.200 0.062 0.000 2.072 50 E HA -0.167 4.183 4.350 0.000 0.000 0.191 50 E C 2.387 178.994 176.600 0.012 0.000 0.985 50 E CA 1.089 57.505 56.400 0.028 0.000 0.801 50 E CB -0.389 29.325 29.700 0.022 0.000 0.750 50 E HN 0.452 nan 8.360 nan 0.000 0.452 51 L N 0.592 121.823 121.223 0.013 0.000 2.093 51 L HA -0.114 4.227 4.340 0.000 0.000 0.208 51 L C 2.557 179.427 176.870 0.000 0.000 1.085 51 L CA 0.928 55.771 54.840 0.005 0.000 0.755 51 L CB -0.550 41.513 42.059 0.008 0.000 0.904 51 L HN 0.058 nan 8.230 nan 0.000 0.435 52 A N 0.415 123.236 122.820 0.003 0.000 1.892 52 A HA -0.203 4.117 4.320 0.000 0.000 0.218 52 A C 2.198 179.777 177.584 -0.008 0.000 1.188 52 A CA 1.984 54.017 52.037 -0.006 0.000 0.631 52 A CB -1.246 17.755 19.000 0.002 0.000 0.822 52 A HN 0.459 nan 8.150 nan 0.000 0.447 53 G N -1.978 106.820 108.800 -0.004 0.000 3.026 53 G HA2 0.167 4.127 3.960 0.000 0.000 0.208 53 G HA3 0.167 4.127 3.960 0.000 0.000 0.208 53 G C 1.342 176.238 174.900 -0.007 0.000 1.169 53 G CA 0.419 45.514 45.100 -0.007 0.000 0.788 53 G HN 0.564 nan 8.290 nan 0.000 0.533 54 R N -1.083 119.413 120.500 -0.006 0.000 2.507 54 R HA 0.231 4.571 4.340 0.000 0.000 0.230 54 R C 0.515 176.813 176.300 -0.004 0.000 0.897 54 R CA 0.195 56.292 56.100 -0.005 0.000 1.006 54 R CB 0.913 31.210 30.300 -0.005 0.000 1.341 54 R HN 0.307 nan 8.270 nan 0.000 0.604 55 V N -1.864 118.047 119.914 -0.005 0.000 3.204 55 V HA 0.422 4.542 4.120 0.000 0.000 0.316 55 V C 0.989 177.078 176.094 -0.009 0.000 1.160 55 V CA -0.905 61.393 62.300 -0.003 0.000 1.044 55 V CB 2.086 33.910 31.823 0.003 0.000 1.136 55 V HN -0.028 nan 8.190 nan 0.000 0.455 56 R N 0.023 120.520 120.500 -0.005 0.000 2.055 56 R HA 0.181 4.521 4.340 0.000 0.000 0.226 56 R C 0.893 177.172 176.300 -0.035 0.000 1.135 56 R CA 0.995 57.089 56.100 -0.011 0.000 0.959 56 R CB 0.142 30.444 30.300 0.003 0.000 0.854 56 R HN 0.798 nan 8.270 nan 0.000 0.431 57 R N -0.129 120.344 120.500 -0.044 0.000 2.604 57 R HA 0.353 4.693 4.340 0.000 0.000 0.281 57 R C -1.998 174.212 176.300 -0.150 0.000 1.020 57 R CA -0.599 55.423 56.100 -0.130 0.000 0.899 57 R CB 2.159 32.373 30.300 -0.144 0.000 1.205 57 R HN -0.016 nan 8.270 nan 0.000 0.450 58 V N 4.949 124.721 119.914 -0.236 0.000 2.604 58 V HA 0.496 4.616 4.120 0.000 0.000 0.305 58 V C -1.105 174.806 176.094 -0.306 0.000 1.043 58 V CA -0.696 61.513 62.300 -0.151 0.000 0.888 58 V CB 1.719 33.504 31.823 -0.063 0.000 0.995 58 V HN 0.687 nan 8.190 nan 0.000 0.429 59 Y N 2.597 122.903 120.300 0.010 0.000 2.402 59 Y HA 0.683 5.234 4.550 0.000 0.000 0.332 59 Y C 0.494 176.400 175.900 0.010 0.000 0.960 59 Y CA -0.477 57.629 58.100 0.010 0.000 1.228 59 Y CB 1.693 40.158 38.460 0.008 0.000 1.120 59 Y HN 0.711 nan 8.280 nan 0.000 0.491 60 A N 5.792 128.676 122.820 0.107 0.000 2.249 60 A HA 0.737 5.058 4.320 0.000 0.000 0.314 60 A C -0.561 177.068 177.584 0.076 0.000 1.290 60 A CA -0.491 51.591 52.037 0.075 0.000 0.893 60 A CB -0.010 19.016 19.000 0.044 0.000 1.165 60 A HN 0.788 nan 8.150 nan 0.000 0.530 61 I N 1.881 122.490 120.570 0.065 0.000 2.562 61 I HA 0.520 4.690 4.170 0.000 0.000 0.301 61 I C -0.533 175.605 176.117 0.035 0.000 1.003 61 I CA -0.482 60.849 61.300 0.051 0.000 1.127 61 I CB 2.013 40.040 38.000 0.045 0.000 1.304 61 I HN 0.582 nan 8.210 nan 0.000 0.446 62 D N 3.279 123.696 120.400 0.029 0.000 2.745 62 D HA 0.206 4.846 4.640 0.000 0.000 0.221 62 D C 0.181 176.492 176.300 0.019 0.000 1.237 62 D CA -0.534 53.479 54.000 0.022 0.000 0.781 62 D CB 2.052 42.865 40.800 0.022 0.000 1.575 62 D HN 0.445 nan 8.370 nan 0.000 0.482 63 R N 0.984 121.493 120.500 0.015 0.000 2.075 63 R HA -0.009 4.331 4.340 0.000 0.000 0.232 63 R C 1.079 177.387 176.300 0.013 0.000 1.126 63 R CA 0.541 56.649 56.100 0.013 0.000 0.963 63 R CB -0.059 30.247 30.300 0.010 0.000 0.858 63 R HN 0.338 nan 8.270 nan 0.000 0.435 64 N N 1.877 120.585 118.700 0.013 0.000 2.420 64 N HA 0.021 4.762 4.740 0.000 0.000 0.262 64 N C -1.807 173.712 175.510 0.016 0.000 1.144 64 N CA -1.384 51.674 53.050 0.013 0.000 0.952 64 N CB 1.161 39.656 38.487 0.013 0.000 1.081 64 N HN -0.057 nan 8.380 nan 0.000 0.480 65 P HA -0.134 nan 4.420 nan 0.000 0.220 65 P C 0.275 177.585 177.300 0.017 0.000 1.148 65 P CA 1.288 64.398 63.100 0.016 0.000 0.803 65 P CB 0.303 32.012 31.700 0.014 0.000 0.782 66 E N -0.266 119.944 120.200 0.017 0.000 2.274 66 E HA -0.009 4.342 4.350 0.000 0.000 0.194 66 E C 2.148 178.762 176.600 0.023 0.000 0.996 66 E CA 0.699 57.110 56.400 0.019 0.000 0.840 66 E CB -0.301 29.409 29.700 0.017 0.000 0.772 66 E HN 0.201 nan 8.360 nan 0.000 0.491 67 A N 1.112 123.945 122.820 0.023 0.000 1.897 67 A HA -0.119 4.201 4.320 0.000 0.000 0.215 67 A C 2.031 179.634 177.584 0.033 0.000 1.181 67 A CA 0.711 52.764 52.037 0.027 0.000 0.620 67 A CB -0.186 18.826 19.000 0.021 0.000 0.821 67 A HN 0.090 nan 8.150 nan 0.000 0.443 68 I N 1.240 121.827 120.570 0.029 0.000 2.142 68 I HA -0.216 3.955 4.170 0.000 0.000 0.240 68 I C 2.924 179.059 176.117 0.030 0.000 1.078 68 I CA 2.137 63.455 61.300 0.030 0.000 1.343 68 I CB -1.559 36.456 38.000 0.026 0.000 1.046 68 I HN 0.526 nan 8.210 nan 0.000 0.405 69 S N -0.022 115.694 115.700 0.026 0.000 2.368 69 S HA -0.170 4.301 4.470 0.000 0.000 0.225 69 S C 1.993 176.612 174.600 0.032 0.000 1.030 69 S CA 1.872 60.087 58.200 0.024 0.000 0.999 69 S CB -1.068 62.144 63.200 0.019 0.000 0.844 69 S HN 0.432 nan 8.310 nan 0.000 0.459 70 T N 1.836 116.415 114.554 0.040 0.000 2.821 70 T HA -0.037 4.313 4.350 0.000 0.000 0.267 70 T C 1.957 176.705 174.700 0.080 0.000 1.046 70 T CA 1.780 63.914 62.100 0.057 0.000 1.139 70 T CB -0.881 68.024 68.868 0.061 0.000 0.871 70 T HN 0.560 nan 8.240 nan 0.000 0.454 71 T N 1.917 116.517 114.554 0.076 0.000 2.777 71 T HA -0.004 4.347 4.350 0.000 0.000 0.266 71 T C 1.058 175.802 174.700 0.073 0.000 1.040 71 T CA 0.806 62.962 62.100 0.094 0.000 1.141 71 T CB -0.130 68.782 68.868 0.073 0.000 0.868 71 T HN 0.532 nan 8.240 nan 0.000 0.444 75 L N 2.102 123.358 121.223 0.054 0.000 1.994 75 L HA -0.075 4.265 4.340 0.000 0.000 0.208 75 L C 2.338 179.214 176.870 0.011 0.000 1.071 75 L CA 1.604 56.471 54.840 0.045 0.000 0.745 75 L CB -0.277 41.802 42.059 0.033 0.000 0.892 75 L HN 0.199 nan 8.230 nan 0.000 0.431 76 Q N -0.645 119.145 119.800 -0.016 0.000 2.084 76 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 76 Q C 2.331 178.279 176.000 -0.087 0.000 0.978 76 Q CA 1.290 57.069 55.803 -0.039 0.000 0.844 76 Q CB -0.159 28.557 28.738 -0.037 0.000 0.898 76 Q HN 0.327 nan 8.270 nan 0.000 0.426 77 R N -0.020 120.390 120.500 -0.150 0.000 2.152 77 R HA -0.138 4.202 4.340 0.000 0.000 0.232 77 R C 0.774 176.802 176.300 -0.455 0.000 1.117 77 R CA 1.071 56.986 56.100 -0.309 0.000 0.981 77 R CB 0.139 30.189 30.300 -0.418 0.000 0.870 77 R HN 0.404 nan 8.270 nan 0.000 0.451 78 H N -1.476 117.533 119.070 -0.102 0.000 2.528 78 H HA 0.163 4.719 4.556 0.000 0.000 0.282 78 H C 0.565 175.853 175.328 -0.067 0.000 1.097 78 H CA 0.563 56.551 56.048 -0.101 0.000 1.121 78 H CB 0.960 30.635 29.762 -0.144 0.000 1.590 78 H HN 0.434 nan 8.280 nan 0.000 0.553 79 G N 1.631 110.436 108.800 0.008 0.000 2.295 79 G HA2 -0.265 3.695 3.960 0.000 0.000 0.287 79 G HA3 -0.265 3.695 3.960 0.000 0.000 0.287 79 G C -0.110 174.798 174.900 0.012 0.000 1.055 79 G CA 0.443 45.544 45.100 0.003 0.000 0.922 79 G HN 0.298 nan 8.290 nan 0.000 0.503 80 L N -2.176 119.058 121.223 0.018 0.000 2.277 80 L HA 0.877 5.217 4.340 0.000 0.000 0.254 80 L C 1.374 178.246 176.870 0.004 0.000 1.044 80 L CA -0.417 54.430 54.840 0.012 0.000 0.842 80 L CB 2.014 44.086 42.059 0.022 0.000 1.422 80 L HN 0.865 nan 8.230 nan 0.000 0.422 81 G N -0.094 108.703 108.800 -0.005 0.000 2.260 81 G HA2 -0.213 3.747 3.960 0.000 0.000 0.179 81 G HA3 -0.213 3.747 3.960 0.000 0.000 0.179 81 G C 0.474 175.360 174.900 -0.023 0.000 1.002 81 G CA 0.196 45.289 45.100 -0.011 0.000 0.677 81 G HN 0.771 nan 8.290 nan 0.000 0.486 82 D N 1.519 121.905 120.400 -0.024 0.000 2.355 82 D HA -0.000 4.640 4.640 0.000 0.000 0.218 82 D C 1.183 177.458 176.300 -0.042 0.000 1.004 82 D CA 1.044 55.028 54.000 -0.028 0.000 0.880 82 D CB -0.326 40.461 40.800 -0.021 0.000 0.911 82 D HN 0.514 nan 8.370 nan 0.000 0.528 83 N N 0.485 119.153 118.700 -0.053 0.000 2.291 83 N HA 0.067 4.807 4.740 0.000 0.000 0.244 83 N C -0.809 174.627 175.510 -0.124 0.000 1.216 83 N CA -0.364 52.638 53.050 -0.081 0.000 0.879 83 N CB 0.790 39.239 38.487 -0.063 0.000 1.167 83 N HN -0.067 nan 8.380 nan 0.000 0.515 84 V N 0.956 120.805 119.914 -0.108 0.000 2.409 84 V HA 0.390 4.510 4.120 0.000 0.000 0.291 84 V C -0.230 175.789 176.094 -0.126 0.000 1.020 84 V CA -0.432 61.794 62.300 -0.124 0.000 0.848 84 V CB 1.639 33.427 31.823 -0.057 0.000 0.990 84 V HN 0.117 nan 8.190 nan 0.000 0.430 85 T N 6.922 121.359 114.554 -0.194 0.000 2.801 85 T HA 0.568 4.918 4.350 0.000 0.000 0.306 85 T C 0.086 174.783 174.700 -0.004 0.000 1.020 85 T CA -0.151 61.886 62.100 -0.105 0.000 0.948 85 T CB 0.386 69.165 68.868 -0.148 0.000 0.962 85 T HN 0.307 nan 8.240 nan 0.000 0.465 89 G N 2.842 111.654 108.800 0.020 0.000 2.359 89 G HA2 0.090 4.050 3.960 0.000 0.000 0.314 89 G HA3 0.090 4.050 3.960 0.000 0.000 0.314 89 G C -1.603 173.306 174.900 0.014 0.000 1.364 89 G CA -0.591 44.519 45.100 0.016 0.000 0.978 89 G HN 0.512 nan 8.290 nan 0.000 0.615 90 D N 0.217 120.623 120.400 0.010 0.000 2.389 90 D HA 0.571 5.212 4.640 0.000 0.000 0.247 90 D C 1.576 177.880 176.300 0.007 0.000 1.128 90 D CA 1.044 55.049 54.000 0.009 0.000 0.884 90 D CB 1.463 42.267 40.800 0.007 0.000 1.194 90 D HN 0.879 nan 8.370 nan 0.000 0.441 91 A N 5.433 128.257 122.820 0.007 0.000 1.884 91 A HA -0.162 4.158 4.320 0.000 0.000 0.219 91 A C -0.488 177.095 177.584 -0.001 0.000 1.197 91 A CA 1.477 53.517 52.037 0.005 0.000 0.637 91 A CB -1.590 17.413 19.000 0.005 0.000 0.827 91 A HN 0.621 nan 8.150 nan 0.000 0.450 92 P HA -0.154 nan 4.420 nan 0.000 0.216 92 P C 0.972 178.268 177.300 -0.007 0.000 1.153 92 P CA 1.755 64.853 63.100 -0.004 0.000 0.858 92 P CB -0.100 31.599 31.700 -0.001 0.000 0.789 93 E N -0.665 119.532 120.200 -0.005 0.000 2.152 93 E HA -0.040 4.310 4.350 0.000 0.000 0.192 93 E C 2.092 178.686 176.600 -0.010 0.000 0.983 93 E CA 1.163 57.560 56.400 -0.006 0.000 0.818 93 E CB -0.902 28.797 29.700 -0.002 0.000 0.758 93 E HN 0.139 nan 8.360 nan 0.000 0.467 94 A N 0.713 123.529 122.820 -0.007 0.000 1.930 94 A HA -0.087 4.233 4.320 0.000 0.000 0.217 94 A C 2.117 179.681 177.584 -0.033 0.000 1.175 94 A CA 0.874 52.907 52.037 -0.007 0.000 0.627 94 A CB -0.512 18.493 19.000 0.009 0.000 0.815 94 A HN 0.183 nan 8.150 nan 0.000 0.443 95 L N -0.992 120.211 121.223 -0.034 0.000 2.141 95 L HA -0.188 4.152 4.340 0.000 0.000 0.209 95 L C 2.344 179.172 176.870 -0.070 0.000 1.094 95 L CA 0.777 55.584 54.840 -0.056 0.000 0.763 95 L CB -0.385 41.654 42.059 -0.033 0.000 0.908 95 L HN 0.464 nan 8.230 nan 0.000 0.437 96 C N -0.216 119.055 119.300 -0.048 0.000 2.456 96 C HA -0.083 4.377 4.460 0.000 0.000 0.279 96 C C 2.449 177.405 174.990 -0.058 0.000 1.427 96 C CA 0.530 59.521 59.018 -0.045 0.000 1.778 96 C CB -0.796 26.928 27.740 -0.027 0.000 1.842 96 C HN 0.414 nan 8.230 nan 0.000 0.531 97 K N 0.779 121.138 120.400 -0.069 0.000 2.379 97 K HA 0.170 4.490 4.320 0.000 0.000 0.194 97 K C 0.706 177.229 176.600 -0.129 0.000 1.031 97 K CA 0.319 56.564 56.287 -0.070 0.000 1.037 97 K CB 0.076 32.552 32.500 -0.040 0.000 0.824 97 K HN 0.639 nan 8.250 nan 0.000 0.516 98 I N -0.605 119.829 120.570 -0.226 0.000 2.797 98 I HA 0.359 4.529 4.170 0.000 0.000 0.310 98 I C -2.386 173.551 176.117 -0.301 0.000 0.990 98 I CA -2.566 58.467 61.300 -0.445 0.000 1.228 98 I CB 0.805 38.296 38.000 -0.848 0.000 1.406 98 I HN -0.219 nan 8.210 nan 0.000 0.534 99 P HA 0.152 nan 4.420 nan 0.000 0.293 99 P C -0.983 176.256 177.300 -0.101 0.000 1.298 99 P CA -0.228 62.800 63.100 -0.119 0.000 0.757 99 P CB 0.348 32.030 31.700 -0.030 0.000 1.262 100 D N -0.456 119.923 120.400 -0.036 0.000 2.382 100 D HA 0.234 4.874 4.640 0.000 0.000 0.240 100 D C 0.360 176.664 176.300 0.007 0.000 1.146 100 D CA 0.309 54.300 54.000 -0.015 0.000 0.897 100 D CB 0.158 40.961 40.800 0.004 0.000 1.197 100 D HN 0.260 nan 8.370 nan 0.000 0.432 101 I N -2.136 118.442 120.570 0.015 0.000 2.693 101 I HA 0.401 4.571 4.170 0.000 0.000 0.303 101 I C 0.081 176.224 176.117 0.042 0.000 1.025 101 I CA -0.759 60.565 61.300 0.039 0.000 1.086 101 I CB 2.176 40.196 38.000 0.034 0.000 1.268 101 I HN 0.031 nan 8.210 nan 0.000 0.440 102 D N 3.676 124.104 120.400 0.047 0.000 2.324 102 D HA 0.329 4.969 4.640 0.000 0.000 0.212 102 D C 0.349 176.669 176.300 0.034 0.000 0.984 102 D CA 1.205 55.229 54.000 0.041 0.000 0.885 102 D CB 1.151 41.974 40.800 0.038 0.000 0.996 102 D HN 0.431 nan 8.370 nan 0.000 0.505 103 I N 0.564 121.154 120.570 0.034 0.000 2.533 103 I HA 0.453 4.623 4.170 0.000 0.000 0.290 103 I C -1.022 175.108 176.117 0.022 0.000 1.056 103 I CA -0.878 60.434 61.300 0.022 0.000 1.057 103 I CB 2.506 40.517 38.000 0.019 0.000 1.240 103 I HN -0.237 nan 8.210 nan 0.000 0.423 104 A N 6.017 128.838 122.820 0.002 0.000 2.357 104 A HA 0.773 5.093 4.320 0.000 0.000 0.295 104 A C -1.162 176.414 177.584 -0.014 0.000 1.121 104 A CA -0.485 51.550 52.037 -0.003 0.000 0.742 104 A CB 1.321 20.310 19.000 -0.018 0.000 1.181 104 A HN 0.395 nan 8.150 nan 0.000 0.454 105 V N 3.241 123.153 119.914 -0.003 0.000 2.384 105 V HA 0.365 4.485 4.120 0.000 0.000 0.287 105 V C -0.252 175.837 176.094 -0.008 0.000 1.020 105 V CA -0.514 61.781 62.300 -0.009 0.000 0.850 105 V CB 1.664 33.482 31.823 -0.007 0.000 0.987 105 V HN 0.619 nan 8.190 nan 0.000 0.436 106 V N 4.588 124.494 119.914 -0.015 0.000 2.304 106 V HA 0.364 4.484 4.120 0.000 0.000 0.269 106 V C 1.290 177.377 176.094 -0.011 0.000 1.036 106 V CA 0.271 62.564 62.300 -0.012 0.000 0.840 106 V CB 0.854 32.666 31.823 -0.018 0.000 1.036 106 V HN 0.985 nan 8.190 nan 0.000 0.466 107 G N 3.150 111.945 108.800 -0.009 0.000 2.777 107 G HA2 0.459 4.420 3.960 0.000 0.000 0.211 107 G HA3 0.459 4.420 3.960 0.000 0.000 0.211 107 G C 0.562 175.456 174.900 -0.011 0.000 1.149 107 G CA 0.584 45.676 45.100 -0.014 0.000 0.785 107 G HN 0.951 nan 8.290 nan 0.000 0.536 108 G N -0.923 107.873 108.800 -0.006 0.000 2.752 108 G HA2 0.442 4.402 3.960 0.000 0.000 0.298 108 G HA3 0.442 4.402 3.960 0.000 0.000 0.298 108 G C 0.150 175.049 174.900 -0.000 0.000 1.434 108 G CA 0.576 45.674 45.100 -0.003 0.000 1.004 108 G HN 0.459 nan 8.290 nan 0.000 0.560 109 S N -0.075 115.626 115.700 0.001 0.000 2.554 109 S HA 0.394 4.864 4.470 0.000 0.000 0.227 109 S C 1.815 176.417 174.600 0.005 0.000 1.050 109 S CA 1.036 59.237 58.200 0.002 0.000 0.927 109 S CB 0.522 63.723 63.200 0.002 0.000 0.859 109 S HN 2.536 nan 8.310 nan 0.000 0.494 110 G N 1.502 110.305 108.800 0.006 0.000 2.321 110 G HA2 0.096 4.056 3.960 0.000 0.000 0.287 110 G HA3 0.096 4.056 3.960 0.000 0.000 0.287 110 G C 1.150 176.055 174.900 0.008 0.000 1.018 110 G CA 0.641 45.745 45.100 0.007 0.000 0.855 110 G HN 1.853 nan 8.290 nan 0.000 0.507 111 G N -1.324 107.481 108.800 0.010 0.000 2.194 111 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 111 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 111 G C 0.405 175.311 174.900 0.011 0.000 0.987 111 G CA 0.817 45.924 45.100 0.012 0.000 0.635 111 G HN 0.993 nan 8.290 nan 0.000 0.520 112 E N -0.076 120.129 120.200 0.009 0.000 2.585 112 E HA 0.408 4.759 4.350 0.000 0.000 0.206 112 E C 1.891 178.494 176.600 0.005 0.000 1.007 112 E CA -0.372 56.032 56.400 0.007 0.000 1.028 112 E CB 0.511 30.214 29.700 0.006 0.000 1.087 112 E HN 0.329 nan 8.360 nan 0.000 0.455 113 L N 1.364 122.590 121.223 0.005 0.000 1.990 113 L HA -0.307 4.033 4.340 0.000 0.000 0.213 113 L C 2.444 179.313 176.870 -0.002 0.000 1.072 113 L CA 2.155 56.995 54.840 0.000 0.000 0.755 113 L CB -0.347 41.713 42.059 0.001 0.000 0.889 113 L HN 0.220 nan 8.230 nan 0.000 0.432 114 Q N -0.756 119.046 119.800 0.002 0.000 2.077 114 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 114 Q C 2.267 178.271 176.000 0.007 0.000 0.989 114 Q CA 2.323 58.128 55.803 0.003 0.000 0.853 114 Q CB -0.280 28.462 28.738 0.006 0.000 0.907 114 Q HN 0.736 nan 8.270 nan 0.000 0.418 115 E N -0.012 120.192 120.200 0.007 0.000 2.077 115 E HA -0.190 4.161 4.350 0.000 0.000 0.193 115 E C 2.027 178.631 176.600 0.006 0.000 0.989 115 E CA 1.212 57.616 56.400 0.007 0.000 0.800 115 E CB -0.149 29.554 29.700 0.006 0.000 0.746 115 E HN 0.489 nan 8.360 nan 0.000 0.452 116 I N 0.926 121.498 120.570 0.003 0.000 2.226 116 I HA -0.303 3.867 4.170 0.000 0.000 0.245 116 I C 2.440 178.556 176.117 -0.001 0.000 1.100 116 I CA 0.920 62.220 61.300 -0.001 0.000 1.374 116 I CB -0.224 37.773 38.000 -0.004 0.000 1.057 116 I HN 0.228 nan 8.210 nan 0.000 0.413 117 L N 0.022 121.245 121.223 -0.001 0.000 2.046 117 L HA -0.191 4.149 4.340 0.000 0.000 0.208 117 L C 2.801 179.693 176.870 0.037 0.000 1.077 117 L CA 1.319 56.160 54.840 0.001 0.000 0.747 117 L CB -0.556 41.499 42.059 -0.007 0.000 0.896 117 L HN 0.168 nan 8.230 nan 0.000 0.432 118 R N 0.089 120.611 120.500 0.036 0.000 2.073 118 R HA -0.142 4.198 4.340 0.000 0.000 0.234 118 R C 2.298 178.622 176.300 0.040 0.000 1.134 118 R CA 1.483 57.610 56.100 0.046 0.000 0.952 118 R CB -0.368 29.949 30.300 0.028 0.000 0.850 118 R HN 0.327 nan 8.270 nan 0.000 0.433 119 I N 0.650 121.234 120.570 0.022 0.000 2.179 119 I HA -0.303 3.867 4.170 0.000 0.000 0.242 119 I C 2.325 178.453 176.117 0.019 0.000 1.088 119 I CA 1.371 62.679 61.300 0.013 0.000 1.357 119 I CB -0.300 37.700 38.000 0.000 0.000 1.051 119 I HN 0.171 nan 8.210 nan 0.000 0.409 120 I N 0.808 121.390 120.570 0.020 0.000 2.194 120 I HA -0.355 3.815 4.170 0.000 0.000 0.246 120 I C 2.672 178.830 176.117 0.068 0.000 1.093 120 I CA 1.520 62.833 61.300 0.023 0.000 1.355 120 I CB -0.451 37.547 38.000 -0.003 0.000 1.046 120 I HN 0.259 nan 8.210 nan 0.000 0.413 121 K N 0.854 121.327 120.400 0.121 0.000 2.097 121 K HA -0.222 4.098 4.320 0.000 0.000 0.206 121 K C 1.489 178.156 176.600 0.112 0.000 1.049 121 K CA 1.783 58.199 56.287 0.215 0.000 0.933 121 K CB -0.032 32.627 32.500 0.265 0.000 0.717 121 K HN 0.266 nan 8.250 nan 0.000 0.442 122 D N 0.788 121.225 120.400 0.062 0.000 2.219 122 D HA -0.100 4.540 4.640 0.000 0.000 0.205 122 D C 0.959 177.273 176.300 0.022 0.000 0.970 122 D CA 1.134 55.152 54.000 0.030 0.000 0.851 122 D CB 0.168 40.977 40.800 0.015 0.000 0.943 122 D HN 0.357 nan 8.370 nan 0.000 0.488 123 K N -0.086 120.329 120.400 0.024 0.000 2.373 123 K HA 0.140 4.460 4.320 0.000 0.000 0.202 123 K C 0.221 176.836 176.600 0.024 0.000 1.025 123 K CA -0.482 55.810 56.287 0.009 0.000 1.115 123 K CB 0.929 33.419 32.500 -0.016 0.000 0.858 123 K HN -0.027 nan 8.250 nan 0.000 0.525 124 L N 2.839 124.094 121.223 0.053 0.000 2.369 124 L HA 0.099 4.439 4.340 0.000 0.000 0.279 124 L C -0.111 176.796 176.870 0.061 0.000 1.108 124 L CA 0.180 55.062 54.840 0.070 0.000 0.852 124 L CB 0.234 42.372 42.059 0.132 0.000 1.169 124 L HN -0.048 nan 8.230 nan 0.000 0.452 125 K N 5.606 126.035 120.400 0.048 0.000 2.276 125 K HA 0.230 4.551 4.320 0.000 0.000 0.259 125 K C -2.175 174.455 176.600 0.049 0.000 1.001 125 K CA -1.408 54.904 56.287 0.041 0.000 0.927 125 K CB -0.047 32.474 32.500 0.036 0.000 0.969 125 K HN 0.453 nan 8.250 nan 0.000 0.490 126 P HA -0.026 nan 4.420 nan 0.000 0.269 126 P C 0.336 177.665 177.300 0.048 0.000 1.215 126 P CA 0.467 63.592 63.100 0.042 0.000 0.780 126 P CB 0.472 32.188 31.700 0.026 0.000 0.898 127 G N 0.932 109.766 108.800 0.058 0.000 2.168 127 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 127 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 127 G C 0.645 175.581 174.900 0.061 0.000 0.977 127 G CA -0.072 45.061 45.100 0.056 0.000 0.659 127 G HN 0.905 nan 8.290 nan 0.000 0.533 128 G N -0.686 108.158 108.800 0.073 0.000 2.569 128 G HA2 0.579 4.540 3.960 0.000 0.000 0.249 128 G HA3 0.579 4.540 3.960 0.000 0.000 0.249 128 G C 0.014 174.949 174.900 0.057 0.000 1.216 128 G CA -0.441 44.696 45.100 0.062 0.000 0.845 128 G HN 0.543 nan 8.290 nan 0.000 0.568 129 R N -0.404 120.111 120.500 0.026 0.000 2.599 129 R HA 0.560 4.900 4.340 0.000 0.000 0.295 129 R C -0.529 175.747 176.300 -0.039 0.000 0.963 129 R CA -0.519 55.583 56.100 0.004 0.000 0.883 129 R CB 2.224 32.534 30.300 0.016 0.000 1.171 129 R HN 0.401 nan 8.270 nan 0.000 0.450 130 I N 3.866 124.378 120.570 -0.096 0.000 2.465 130 I HA 0.467 4.638 4.170 0.000 0.000 0.291 130 I C -0.687 175.393 176.117 -0.062 0.000 1.014 130 I CA -0.734 60.489 61.300 -0.128 0.000 1.093 130 I CB 1.771 39.597 38.000 -0.290 0.000 1.267 130 I HN 0.426 nan 8.210 nan 0.000 0.431 131 I N 6.438 126.989 120.570 -0.031 0.000 2.512 131 I HA 0.351 4.521 4.170 0.000 0.000 0.287 131 I C -0.778 175.335 176.117 -0.006 0.000 1.069 131 I CA -0.659 60.650 61.300 0.015 0.000 1.056 131 I CB 2.158 40.164 38.000 0.010 0.000 1.229 131 I HN 0.136 nan 8.210 nan 0.000 0.429 132 V N 4.529 124.443 119.914 0.001 0.000 2.398 132 V HA 0.409 4.529 4.120 0.000 0.000 0.286 132 V C 0.116 176.214 176.094 0.006 0.000 1.026 132 V CA -0.487 61.807 62.300 -0.009 0.000 0.868 132 V CB 1.762 33.570 31.823 -0.025 0.000 0.982 132 V HN 0.695 nan 8.190 nan 0.000 0.443 133 T N 4.692 119.245 114.554 -0.002 0.000 2.733 133 T HA 0.633 4.983 4.350 0.000 0.000 0.294 133 T C 0.106 174.806 174.700 0.000 0.000 0.956 133 T CA -0.176 61.923 62.100 -0.001 0.000 0.987 133 T CB 1.074 69.934 68.868 -0.013 0.000 0.920 133 T HN 0.891 nan 8.240 nan 0.000 0.470 134 A N 3.396 126.220 122.820 0.007 0.000 2.304 134 A HA 0.684 5.004 4.320 0.000 0.000 0.314 134 A C 0.923 178.513 177.584 0.010 0.000 1.187 134 A CA -0.907 51.136 52.037 0.010 0.000 0.810 134 A CB 0.278 19.288 19.000 0.017 0.000 1.183 134 A HN 0.996 nan 8.150 nan 0.000 0.487 135 I N 0.283 120.857 120.570 0.007 0.000 3.939 135 I HA 0.354 4.524 4.170 0.000 0.000 0.313 135 I C -0.293 175.830 176.117 0.010 0.000 1.274 135 I CA 0.017 61.321 61.300 0.006 0.000 1.301 135 I CB -0.023 37.976 38.000 -0.001 0.000 1.105 135 I HN 0.347 nan 8.210 nan 0.000 0.427 136 L N 2.048 123.280 121.223 0.014 0.000 2.312 136 L HA 0.218 4.559 4.340 0.000 0.000 0.281 136 L C 1.139 178.026 176.870 0.028 0.000 1.070 136 L CA -0.547 54.303 54.840 0.018 0.000 0.805 136 L CB 1.989 44.059 42.059 0.019 0.000 1.174 136 L HN 0.202 nan 8.230 nan 0.000 0.434 137 L N 2.670 123.909 121.223 0.026 0.000 2.079 137 L HA -0.205 4.135 4.340 0.000 0.000 0.210 137 L C 2.069 178.977 176.870 0.064 0.000 1.081 137 L CA 1.984 56.846 54.840 0.036 0.000 0.752 137 L CB -0.378 41.691 42.059 0.016 0.000 0.896 137 L HN 0.633 nan 8.230 nan 0.000 0.433 138 E N -0.631 119.604 120.200 0.058 0.000 2.077 138 E HA -0.154 4.196 4.350 0.000 0.000 0.193 138 E C 2.071 178.747 176.600 0.126 0.000 0.989 138 E CA 1.863 58.319 56.400 0.093 0.000 0.800 138 E CB -0.698 29.038 29.700 0.060 0.000 0.746 138 E HN 0.524 nan 8.360 nan 0.000 0.452 139 T N 0.919 115.518 114.554 0.075 0.000 2.788 139 T HA -0.133 4.217 4.350 0.000 0.000 0.268 139 T C 1.583 176.315 174.700 0.053 0.000 1.044 139 T CA 1.334 63.467 62.100 0.054 0.000 1.139 139 T CB -0.137 68.749 68.868 0.030 0.000 0.867 139 T HN 0.114 nan 8.240 nan 0.000 0.454 140 K N 0.299 120.741 120.400 0.070 0.000 2.057 140 K HA -0.024 4.297 4.320 0.000 0.000 0.207 140 K C 1.966 178.615 176.600 0.082 0.000 1.049 140 K CA 1.188 57.512 56.287 0.062 0.000 0.931 140 K CB -0.329 32.211 32.500 0.067 0.000 0.714 140 K HN 0.268 nan 8.250 nan 0.000 0.440 141 F N 2.675 122.621 119.950 -0.007 0.000 2.051 141 F HA -0.176 4.351 4.527 0.000 0.000 0.296 141 F C 1.928 177.724 175.800 -0.007 0.000 1.122 141 F CA 1.603 59.599 58.000 -0.007 0.000 1.201 141 F CB -0.153 38.844 39.000 -0.005 0.000 0.978 141 F HN 0.011 nan 8.300 nan 0.000 0.472 142 E N 1.013 121.188 120.200 -0.041 0.000 2.085 142 E HA -0.107 4.243 4.350 0.000 0.000 0.194 142 E C 1.452 177.960 176.600 -0.153 0.000 0.994 142 E CA 0.612 56.930 56.400 -0.136 0.000 0.801 142 E CB -0.584 29.130 29.700 0.023 0.000 0.743 142 E HN 0.441 nan 8.360 nan 0.000 0.453 146 C N 1.411 120.624 119.300 -0.145 0.000 2.432 146 C HA 0.049 4.509 4.460 0.000 0.000 0.277 146 C C 2.424 177.416 174.990 0.003 0.000 1.249 146 C CA 1.188 60.170 59.018 -0.060 0.000 1.725 146 C CB -1.116 26.594 27.740 -0.049 0.000 2.028 146 C HN 0.522 nan 8.230 nan 0.000 0.477 147 L N 0.371 121.592 121.223 -0.004 0.000 2.083 147 L HA -0.121 4.219 4.340 0.000 0.000 0.209 147 L C 2.940 179.919 176.870 0.182 0.000 1.083 147 L CA 1.653 56.551 54.840 0.096 0.000 0.752 147 L CB -0.799 41.226 42.059 -0.056 0.000 0.899 147 L HN 0.384 nan 8.230 nan 0.000 0.433 148 R N 0.369 120.898 120.500 0.048 0.000 2.066 148 R HA -0.174 4.166 4.340 0.000 0.000 0.232 148 R C 1.720 178.029 176.300 0.015 0.000 1.131 148 R CA 1.904 58.020 56.100 0.027 0.000 0.955 148 R CB -0.186 30.096 30.300 -0.029 0.000 0.851 148 R HN 0.299 nan 8.270 nan 0.000 0.432 149 D N 0.684 121.084 120.400 -0.000 0.000 2.221 149 D HA -0.135 4.506 4.640 0.000 0.000 0.204 149 D C 1.533 177.831 176.300 -0.004 0.000 0.982 149 D CA 0.929 54.924 54.000 -0.009 0.000 0.857 149 D CB 0.001 40.792 40.800 -0.015 0.000 0.934 149 D HN 0.319 nan 8.370 nan 0.000 0.475 150 L N -0.829 120.417 121.223 0.039 0.000 2.611 150 L HA 0.225 4.565 4.340 0.000 0.000 0.229 150 L C 1.338 178.101 176.870 -0.178 0.000 1.137 150 L CA 0.214 55.059 54.840 0.009 0.000 0.901 150 L CB -0.023 42.147 42.059 0.185 0.000 1.098 150 L HN 0.097 nan 8.230 nan 0.000 0.456 151 G N -0.250 108.472 108.800 -0.130 0.000 2.132 151 G HA2 -0.286 3.674 3.960 0.000 0.000 0.234 151 G HA3 -0.286 3.674 3.960 0.000 0.000 0.234 151 G C 0.044 174.781 174.900 -0.272 0.000 0.989 151 G CA -0.381 44.589 45.100 -0.217 0.000 0.676 151 G HN 0.198 nan 8.290 nan 0.000 0.522 152 F N 0.515 120.441 119.950 -0.039 0.000 2.378 152 F HA 0.533 5.061 4.527 0.000 0.000 0.325 152 F C 0.679 176.448 175.800 -0.052 0.000 1.097 152 F CA -0.778 57.198 58.000 -0.040 0.000 1.079 152 F CB 0.961 39.936 39.000 -0.042 0.000 1.240 152 F HN -0.043 nan 8.300 nan 0.000 0.519 153 D N 1.919 122.422 120.400 0.173 0.000 2.347 153 D HA 0.321 4.962 4.640 0.000 0.000 0.235 153 D C -0.805 175.502 176.300 0.011 0.000 1.149 153 D CA 0.057 54.091 54.000 0.057 0.000 0.850 153 D CB 1.035 41.860 40.800 0.042 0.000 1.061 153 D HN 0.143 nan 8.370 nan 0.000 0.487 154 V N 4.251 124.134 119.914 -0.051 0.000 2.834 154 V HA 0.554 4.674 4.120 0.000 0.000 0.313 154 V C 0.492 176.427 176.094 -0.266 0.000 1.060 154 V CA -0.920 61.283 62.300 -0.162 0.000 0.989 154 V CB 1.923 33.670 31.823 -0.126 0.000 1.041 154 V HN 0.551 nan 8.190 nan 0.000 0.459 155 N N 1.254 119.659 118.700 -0.492 0.000 2.494 155 N HA 0.638 5.379 4.740 0.000 0.000 0.270 155 N C -1.606 173.600 175.510 -0.507 0.000 1.285 155 N CA -0.431 52.283 53.050 -0.559 0.000 0.812 155 N CB 3.165 41.119 38.487 -0.888 0.000 1.557 155 N HN 0.711 nan 8.380 nan 0.000 0.487 156 I N 0.224 120.676 120.570 -0.196 0.000 2.656 156 I HA 0.422 4.592 4.170 0.000 0.000 0.292 156 I C -1.325 174.852 176.117 0.101 0.000 1.144 156 I CA -0.203 61.086 61.300 -0.019 0.000 1.038 156 I CB 2.161 40.149 38.000 -0.021 0.000 1.244 156 I HN 0.372 nan 8.210 nan 0.000 0.420 157 T N 5.486 120.141 114.554 0.169 0.000 2.881 157 T HA 0.349 4.699 4.350 0.000 0.000 0.290 157 T C -1.160 173.585 174.700 0.076 0.000 1.000 157 T CA -0.444 61.732 62.100 0.128 0.000 0.978 157 T CB 1.680 70.636 68.868 0.147 0.000 0.997 157 T HN 0.620 nan 8.240 nan 0.000 0.443 158 E N 2.797 123.026 120.200 0.049 0.000 2.187 158 E HA 0.613 4.963 4.350 0.000 0.000 0.268 158 E C -1.233 175.379 176.600 0.021 0.000 0.896 158 E CA -0.713 55.706 56.400 0.032 0.000 0.766 158 E CB 0.909 30.625 29.700 0.027 0.000 1.142 158 E HN 0.470 nan 8.360 nan 0.000 0.408 159 L N 4.053 125.283 121.223 0.012 0.000 2.313 159 L HA 0.476 4.816 4.340 0.000 0.000 0.283 159 L C -0.314 176.558 176.870 0.003 0.000 1.013 159 L CA -0.844 53.999 54.840 0.005 0.000 0.816 159 L CB 1.568 43.625 42.059 -0.003 0.000 1.236 159 L HN 0.452 nan 8.230 nan 0.000 0.419 160 N N 4.630 123.331 118.700 0.002 0.000 2.511 160 N HA 0.507 5.247 4.740 0.000 0.000 0.249 160 N C -0.960 174.550 175.510 -0.001 0.000 0.971 160 N CA -0.281 52.770 53.050 0.001 0.000 0.938 160 N CB 1.993 40.481 38.487 0.003 0.000 1.131 160 N HN 0.438 nan 8.380 nan 0.000 0.505 161 I N 1.456 122.024 120.570 -0.003 0.000 2.412 161 I HA 0.553 4.723 4.170 0.000 0.000 0.296 161 I C 0.127 176.242 176.117 -0.003 0.000 0.987 161 I CA -0.730 60.568 61.300 -0.004 0.000 1.180 161 I CB 1.806 39.802 38.000 -0.007 0.000 1.340 161 I HN 0.316 nan 8.210 nan 0.000 0.455 162 A N 6.510 129.328 122.820 -0.002 0.000 2.374 162 A HA 0.849 5.170 4.320 0.000 0.000 0.305 162 A C -0.630 176.953 177.584 -0.001 0.000 1.053 162 A CA -0.694 51.343 52.037 -0.001 0.000 0.726 162 A CB 1.254 20.254 19.000 -0.000 0.000 1.229 162 A HN 0.751 nan 8.150 nan 0.000 0.431 163 R N 0.754 121.254 120.500 -0.000 0.000 2.854 163 R HA 0.652 4.992 4.340 0.000 0.000 0.271 163 R C 0.200 176.502 176.300 0.002 0.000 0.996 163 R CA -0.695 55.405 56.100 0.001 0.000 0.961 163 R CB 2.246 32.547 30.300 0.001 0.000 1.182 163 R HN 0.829 nan 8.270 nan 0.000 0.479 164 G N 0.699 109.500 108.800 0.003 0.000 2.420 164 G HA2 0.416 4.376 3.960 0.000 0.000 0.284 164 G HA3 0.416 4.376 3.960 0.000 0.000 0.284 164 G C -0.811 174.091 174.900 0.004 0.000 1.177 164 G CA -0.381 44.720 45.100 0.003 0.000 0.841 164 G HN 0.406 nan 8.290 nan 0.000 0.527 165 R N 1.251 121.754 120.500 0.004 0.000 2.538 165 R HA 0.514 4.854 4.340 0.000 0.000 0.292 165 R C -0.135 176.167 176.300 0.004 0.000 1.008 165 R CA -0.772 55.331 56.100 0.004 0.000 0.896 165 R CB 1.471 31.773 30.300 0.004 0.000 1.187 165 R HN 0.630 nan 8.270 nan 0.000 0.440 166 A N 5.628 128.451 122.820 0.004 0.000 2.618 166 A HA 0.124 4.444 4.320 0.000 0.000 0.293 166 A C -0.390 177.196 177.584 0.004 0.000 1.413 166 A CA -0.039 52.000 52.037 0.004 0.000 1.074 166 A CB -0.475 18.528 19.000 0.004 0.000 1.087 166 A HN 0.632 nan 8.150 nan 0.000 0.553 167 L N 2.861 124.086 121.223 0.003 0.000 2.272 167 L HA 0.411 4.751 4.340 0.000 0.000 0.289 167 L C 0.751 177.623 176.870 0.003 0.000 1.032 167 L CA -0.029 54.813 54.840 0.003 0.000 0.810 167 L CB 0.842 42.903 42.059 0.003 0.000 1.205 167 L HN 0.842 nan 8.230 nan 0.000 0.422 168 D N 2.626 123.027 120.400 0.003 0.000 3.040 168 D HA -0.345 4.295 4.640 0.000 0.000 0.202 168 D C 0.371 176.673 176.300 0.002 0.000 1.186 168 D CA 1.709 55.711 54.000 0.002 0.000 0.754 168 D CB -0.462 40.340 40.800 0.002 0.000 0.990 168 D HN 0.806 nan 8.370 nan 0.000 0.385 169 R N -2.651 117.850 120.500 0.002 0.000 2.650 169 R HA 0.397 4.737 4.340 0.000 0.000 0.034 169 R C 0.367 176.668 176.300 0.002 0.000 0.504 169 R CA 0.014 56.115 56.100 0.002 0.000 0.757 169 R CB -0.338 29.963 30.300 0.002 0.000 0.786 169 R HN 0.510 nan 8.270 nan 0.000 0.612 170 G N -0.597 108.204 108.800 0.002 0.000 2.356 170 G HA2 0.095 4.055 3.960 0.000 0.000 0.266 170 G HA3 0.095 4.055 3.960 0.000 0.000 0.266 170 G C -0.850 174.051 174.900 0.002 0.000 1.312 170 G CA -0.312 44.789 45.100 0.002 0.000 0.922 170 G HN -0.033 nan 8.290 nan 0.000 0.480 175 S N 5.149 120.849 115.700 -0.000 0.000 2.593 175 S HA 0.704 5.174 4.470 0.000 0.000 0.269 175 S C -0.082 174.517 174.600 -0.002 0.000 1.334 175 S CA -0.636 57.563 58.200 -0.001 0.000 1.015 175 S CB 1.256 64.456 63.200 -0.001 0.000 0.912 175 S HN 0.688 nan 8.310 nan 0.000 0.541 176 R N 0.959 121.457 120.500 -0.004 0.000 2.732 176 R HA 0.413 4.753 4.340 0.000 0.000 0.278 176 R C -0.547 175.750 176.300 -0.006 0.000 0.976 176 R CA -0.966 55.130 56.100 -0.006 0.000 0.963 176 R CB 0.659 30.953 30.300 -0.009 0.000 1.150 176 R HN 0.622 nan 8.270 nan 0.000 0.478 177 N N 3.332 122.028 118.700 -0.006 0.000 2.407 177 N HA 0.045 4.785 4.740 0.000 0.000 0.250 177 N C -2.152 173.355 175.510 -0.004 0.000 1.236 177 N CA -0.685 52.362 53.050 -0.005 0.000 0.879 177 N CB 0.115 38.599 38.487 -0.005 0.000 1.088 177 N HN 0.342 nan 8.380 nan 0.000 0.450 178 P HA 0.083 nan 4.420 nan 0.000 0.269 178 P C -0.662 176.638 177.300 0.001 0.000 1.209 178 P CA -0.061 63.040 63.100 0.001 0.000 0.776 178 P CB 0.765 32.468 31.700 0.005 0.000 0.876 179 V N 1.778 121.693 119.914 0.001 0.000 2.638 179 V HA 0.600 4.720 4.120 0.000 0.000 0.306 179 V C 0.105 176.205 176.094 0.010 0.000 1.052 179 V CA -0.848 61.453 62.300 0.002 0.000 0.885 179 V CB 1.795 33.613 31.823 -0.008 0.000 0.999 179 V HN 0.789 nan 8.190 nan 0.000 0.424 180 A N 5.369 128.200 122.820 0.017 0.000 2.324 180 A HA 0.929 5.249 4.320 0.000 0.000 0.330 180 A C -0.910 176.697 177.584 0.039 0.000 1.165 180 A CA -0.562 51.493 52.037 0.031 0.000 0.813 180 A CB 0.932 19.951 19.000 0.033 0.000 1.197 180 A HN 0.804 nan 8.150 nan 0.000 0.484 181 L N 2.766 124.031 121.223 0.069 0.000 2.316 181 L HA 0.406 4.746 4.340 0.000 0.000 0.280 181 L C -1.285 175.697 176.870 0.187 0.000 1.006 181 L CA -0.467 54.434 54.840 0.102 0.000 0.836 181 L CB 1.368 43.475 42.059 0.079 0.000 1.221 181 L HN 0.554 nan 8.230 nan 0.000 0.418 182 I N 4.657 125.293 120.570 0.111 0.000 2.312 182 I HA 0.302 4.473 4.170 0.000 0.000 0.290 182 I C -0.361 175.794 176.117 0.063 0.000 1.008 182 I CA -0.215 61.104 61.300 0.032 0.000 1.226 182 I CB 0.562 38.541 38.000 -0.035 0.000 1.371 182 I HN 0.322 nan 8.210 nan 0.000 0.468 183 Y N 2.751 123.012 120.300 -0.066 0.000 2.545 183 Y HA 0.864 5.414 4.550 0.000 0.000 0.348 183 Y C -0.042 175.804 175.900 -0.091 0.000 1.002 183 Y CA -1.290 56.759 58.100 -0.085 0.000 1.039 183 Y CB 0.972 39.396 38.460 -0.060 0.000 1.271 183 Y HN 0.523 nan 8.280 nan 0.000 0.467 184 T N -0.573 113.940 114.554 -0.070 0.000 2.934 184 T HA 0.654 5.005 4.350 0.000 0.000 0.283 184 T C 0.587 175.317 174.700 0.050 0.000 1.005 184 T CA -0.319 61.713 62.100 -0.112 0.000 1.041 184 T CB 1.141 69.809 68.868 -0.333 0.000 1.042 184 T HN 1.213 nan 8.240 nan 0.000 0.505 185 G N 0.913 109.760 108.800 0.077 0.000 2.484 185 G HA2 0.416 4.376 3.960 0.000 0.000 0.235 185 G HA3 0.416 4.376 3.960 0.000 0.000 0.235 185 G C 0.119 175.090 174.900 0.117 0.000 1.282 185 G CA -0.590 44.576 45.100 0.111 0.000 0.857 185 G HN 0.784 nan 8.290 nan 0.000 0.571 186 V N 0.000 119.975 119.914 0.102 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.347 62.300 0.079 0.000 1.235 186 V CB 0.000 31.860 31.823 0.061 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556