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 3d7n_1_A DATA FIRST_RESID 6 DATA SEQUENCE SSNTVVVYHS GYGHTHRXAE AVAEGAEATL HAIDAEGNLS EDGWAALDAA DATA SEQUENCE DAIIFGTPTY XGGPSWQFKK FADASSKPWF SAKWQDKVFG GFTNSASLNG DATA SEQUENCE DKLNTLQYLV LLAGQHGGLW VSLGXXXXXX XXXXXXXXXX XXXYIAPXAQ DATA SEQUENCE SXXXXXXXEX SVGDLETARL YGARVANVAR QHK 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.576 174.600 -0.040 0.000 1.055 6 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 6 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 7 S N 2.888 118.558 115.700 -0.050 0.000 2.576 7 S HA 0.444 4.914 4.470 -0.001 0.000 0.276 7 S C -0.202 174.356 174.600 -0.070 0.000 1.339 7 S CA -0.282 57.881 58.200 -0.062 0.000 1.039 7 S CB 0.582 63.736 63.200 -0.076 0.000 0.902 7 S HN 0.696 nan 8.310 nan 0.000 0.516 8 N N 1.487 120.141 118.700 -0.076 0.000 2.469 8 N HA 0.365 5.105 4.740 -0.001 0.000 0.253 8 N C -1.279 174.161 175.510 -0.117 0.000 0.970 8 N CA -0.279 52.724 53.050 -0.080 0.000 0.940 8 N CB 1.205 39.655 38.487 -0.061 0.000 1.128 8 N HN 0.659 nan 8.380 nan 0.000 0.503 9 T N 2.320 116.801 114.554 -0.122 0.000 2.824 9 T HA 0.459 4.808 4.350 -0.001 0.000 0.280 9 T C -0.472 174.153 174.700 -0.125 0.000 0.995 9 T CA -0.512 61.493 62.100 -0.159 0.000 1.009 9 T CB 1.285 70.054 68.868 -0.166 0.000 0.955 9 T HN 0.181 nan 8.240 nan 0.000 0.452 10 V N 3.530 123.353 119.914 -0.152 0.000 2.495 10 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 10 V C -0.236 175.823 176.094 -0.059 0.000 1.031 10 V CA -0.755 61.500 62.300 -0.075 0.000 0.871 10 V CB 1.987 33.753 31.823 -0.094 0.000 0.988 10 V HN 0.706 nan 8.190 nan 0.000 0.432 11 V N 5.810 125.748 119.914 0.039 0.000 2.364 11 V HA 0.390 4.509 4.120 -0.001 0.000 0.272 11 V C -0.091 176.147 176.094 0.240 0.000 1.036 11 V CA -0.404 61.979 62.300 0.139 0.000 0.880 11 V CB 1.646 33.552 31.823 0.139 0.000 0.991 11 V HN 0.588 nan 8.190 nan 0.000 0.460 12 V N 8.496 128.535 119.914 0.207 0.000 2.409 12 V HA 0.769 4.888 4.120 -0.001 0.000 0.291 12 V C -1.040 175.172 176.094 0.197 0.000 1.020 12 V CA -0.301 62.059 62.300 0.099 0.000 0.848 12 V CB 1.320 33.059 31.823 -0.140 0.000 0.990 12 V HN 0.858 nan 8.190 nan 0.000 0.430 13 Y N 4.079 124.382 120.300 0.005 0.000 2.597 13 Y HA 0.634 5.183 4.550 -0.001 0.000 0.340 13 Y C -0.935 175.010 175.900 0.074 0.000 1.097 13 Y CA -1.114 57.029 58.100 0.071 0.000 1.037 13 Y CB 1.399 39.944 38.460 0.142 0.000 1.305 13 Y HN 0.726 nan 8.280 nan 0.000 0.463 14 H N 1.884 120.970 119.070 0.028 0.000 2.469 14 H HA 0.647 5.203 4.556 -0.001 0.000 0.342 14 H C -1.506 173.886 175.328 0.107 0.000 1.115 14 H CA -0.527 55.474 56.048 -0.077 0.000 1.204 14 H CB 1.984 31.694 29.762 -0.087 0.000 1.492 14 H HN 0.854 nan 8.280 nan 0.000 0.499 15 S N 3.237 118.592 115.700 -0.574 0.000 2.596 15 S HA 0.417 4.887 4.470 -0.001 0.000 0.318 15 S C 0.204 174.334 174.600 -0.783 0.000 1.097 15 S CA -0.905 57.024 58.200 -0.451 0.000 1.080 15 S CB 1.507 64.720 63.200 0.022 0.000 0.991 15 S HN 0.763 nan 8.310 nan 0.000 0.471 16 G N 1.950 110.309 108.800 -0.735 0.000 2.350 16 G HA2 0.516 4.476 3.960 -0.001 0.000 0.306 16 G HA3 0.516 4.476 3.960 -0.001 0.000 0.306 16 G C -0.287 174.227 174.900 -0.643 0.000 1.094 16 G CA -0.730 43.937 45.100 -0.722 0.000 0.953 16 G HN 0.864 nan 8.290 nan 0.000 0.420 17 Y N 0.256 120.525 120.300 -0.052 0.000 4.475 17 Y HA -0.264 4.285 4.550 -0.001 0.000 0.321 17 Y C 2.088 178.029 175.900 0.068 0.000 1.058 17 Y CA 0.770 58.871 58.100 0.002 0.000 1.583 17 Y CB -1.686 36.763 38.460 -0.019 0.000 0.824 17 Y HN 1.829 nan 8.280 nan 0.000 0.394 18 G N -0.975 107.930 108.800 0.175 0.000 2.175 18 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.244 18 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.244 18 G C 0.723 175.791 174.900 0.281 0.000 0.982 18 G CA 0.455 45.678 45.100 0.205 0.000 0.641 18 G HN 0.668 nan 8.290 nan 0.000 0.527 19 H N -0.158 118.992 119.070 0.133 0.000 2.372 19 H HA -0.039 4.517 4.556 -0.001 0.000 0.301 19 H C 2.861 178.247 175.328 0.097 0.000 1.065 19 H CA 1.743 57.855 56.048 0.106 0.000 1.364 19 H CB 0.183 30.015 29.762 0.115 0.000 1.406 19 H HN 0.485 nan 8.280 nan 0.000 0.521 20 T N -0.651 114.048 114.554 0.242 0.000 3.035 20 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 20 T C 1.852 176.648 174.700 0.160 0.000 1.109 20 T CA 1.196 63.429 62.100 0.221 0.000 1.119 20 T CB -0.271 68.725 68.868 0.213 0.000 0.900 20 T HN 0.403 nan 8.240 nan 0.000 0.503 21 H N 0.880 119.968 119.070 0.030 0.000 2.357 21 H HA 0.232 4.788 4.556 -0.001 0.000 0.301 21 H C 1.452 176.658 175.328 -0.202 0.000 1.082 21 H CA 1.334 57.303 56.048 -0.132 0.000 1.342 21 H CB -0.158 29.617 29.762 0.021 0.000 1.389 21 H HN 0.234 nan 8.280 nan 0.000 0.511 25 E N 0.931 120.815 120.200 -0.526 0.000 2.097 25 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 25 E C 2.215 178.631 176.600 -0.307 0.000 1.000 25 E CA 1.499 57.657 56.400 -0.403 0.000 0.804 25 E CB -0.210 29.235 29.700 -0.425 0.000 0.740 25 E HN 0.687 nan 8.360 nan 0.000 0.454 26 A N 0.791 123.421 122.820 -0.317 0.000 1.883 26 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 26 A C 2.515 179.945 177.584 -0.258 0.000 1.186 26 A CA 1.452 53.335 52.037 -0.258 0.000 0.624 26 A CB -0.701 18.152 19.000 -0.245 0.000 0.822 26 A HN 0.132 nan 8.150 nan 0.000 0.444 27 V N -0.141 119.560 119.914 -0.355 0.000 2.307 27 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 27 V C 3.063 179.023 176.094 -0.222 0.000 1.045 27 V CA 1.839 63.955 62.300 -0.308 0.000 1.024 27 V CB -1.399 30.134 31.823 -0.483 0.000 0.651 27 V HN 0.622 nan 8.190 nan 0.000 0.449 28 A N -0.103 122.584 122.820 -0.222 0.000 1.892 28 A HA -0.342 3.977 4.320 -0.001 0.000 0.218 28 A C 2.284 179.781 177.584 -0.144 0.000 1.188 28 A CA 2.366 54.306 52.037 -0.162 0.000 0.631 28 A CB -0.653 18.250 19.000 -0.161 0.000 0.822 28 A HN 0.654 nan 8.150 nan 0.000 0.447 29 E N -0.735 119.373 120.200 -0.153 0.000 2.070 29 E HA -0.163 4.186 4.350 -0.001 0.000 0.197 29 E C 2.075 178.605 176.600 -0.115 0.000 1.004 29 E CA 1.350 57.675 56.400 -0.126 0.000 0.805 29 E CB -0.504 29.119 29.700 -0.129 0.000 0.744 29 E HN 0.515 nan 8.360 nan 0.000 0.451 30 G N 0.284 109.009 108.800 -0.126 0.000 2.418 30 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 30 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 30 G C 1.529 176.357 174.900 -0.119 0.000 1.158 30 G CA 0.780 45.811 45.100 -0.114 0.000 0.771 30 G HN 0.408 nan 8.290 nan 0.000 0.545 31 A N -0.021 122.717 122.820 -0.137 0.000 2.238 31 A HA 0.323 4.642 4.320 -0.001 0.000 0.208 31 A C 0.898 178.414 177.584 -0.114 0.000 1.177 31 A CA 0.810 52.762 52.037 -0.141 0.000 0.804 31 A CB -0.266 18.635 19.000 -0.165 0.000 0.823 31 A HN 0.474 nan 8.150 nan 0.000 0.482 32 E N -1.033 119.105 120.200 -0.103 0.000 2.183 32 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 32 E C 0.270 176.820 176.600 -0.084 0.000 1.364 32 E CA 0.091 56.438 56.400 -0.087 0.000 0.700 32 E CB -1.895 27.761 29.700 -0.074 0.000 1.106 32 E HN 0.749 nan 8.360 nan 0.000 0.347 33 A N 1.052 123.818 122.820 -0.091 0.000 2.269 33 A HA 0.653 4.972 4.320 -0.001 0.000 0.319 33 A C 0.664 178.211 177.584 -0.062 0.000 1.110 33 A CA 0.017 52.007 52.037 -0.079 0.000 0.847 33 A CB 0.867 19.815 19.000 -0.086 0.000 1.161 33 A HN 0.265 nan 8.150 nan 0.000 0.497 34 T N -0.643 113.889 114.554 -0.037 0.000 2.922 34 T HA 0.625 4.975 4.350 -0.001 0.000 0.285 34 T C -0.262 174.423 174.700 -0.025 0.000 1.005 34 T CA -0.455 61.622 62.100 -0.039 0.000 1.061 34 T CB 0.470 69.334 68.868 -0.006 0.000 1.007 34 T HN 0.413 nan 8.240 nan 0.000 0.502 35 L N 2.426 123.588 121.223 -0.101 0.000 2.329 35 L HA 0.495 4.835 4.340 -0.001 0.000 0.279 35 L C -0.085 176.671 176.870 -0.190 0.000 1.014 35 L CA -0.874 53.964 54.840 -0.003 0.000 0.814 35 L CB 1.246 43.334 42.059 0.047 0.000 1.257 35 L HN 0.703 nan 8.230 nan 0.000 0.424 36 H N 2.392 121.553 119.070 0.152 0.000 2.782 36 H HA 0.503 5.058 4.556 -0.001 0.000 0.347 36 H C -0.907 174.281 175.328 -0.233 0.000 1.038 36 H CA -0.659 55.374 56.048 -0.025 0.000 1.255 36 H CB 2.223 31.923 29.762 -0.104 0.000 1.623 36 H HN 0.646 nan 8.280 nan 0.000 0.525 37 A N 4.785 127.443 122.820 -0.270 0.000 2.271 37 A HA 0.449 4.768 4.320 -0.001 0.000 0.317 37 A C 0.174 177.499 177.584 -0.432 0.000 1.245 37 A CA -0.665 50.956 52.037 -0.693 0.000 0.857 37 A CB 0.161 18.862 19.000 -0.499 0.000 1.175 37 A HN 0.637 nan 8.150 nan 0.000 0.512 38 I N 3.184 123.475 120.570 -0.466 0.000 2.533 38 I HA 0.086 4.255 4.170 -0.001 0.000 0.284 38 I C 0.485 176.504 176.117 -0.162 0.000 1.109 38 I CA -0.201 60.928 61.300 -0.286 0.000 1.412 38 I CB 0.540 38.372 38.000 -0.280 0.000 1.396 38 I HN 0.822 nan 8.210 nan 0.000 0.543 39 D N 5.661 125.994 120.400 -0.110 0.000 2.414 39 D HA 0.153 4.793 4.640 -0.001 0.000 0.251 39 D C 1.118 177.382 176.300 -0.060 0.000 1.252 39 D CA -0.365 53.594 54.000 -0.068 0.000 0.999 39 D CB 0.668 41.444 40.800 -0.040 0.000 1.093 39 D HN 0.510 nan 8.370 nan 0.000 0.515 40 A N -0.606 122.190 122.820 -0.039 0.000 2.125 40 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 40 A C 1.655 179.164 177.584 -0.126 0.000 1.156 40 A CA 1.238 53.243 52.037 -0.053 0.000 0.671 40 A CB -0.736 18.264 19.000 -0.001 0.000 0.794 40 A HN 0.654 nan 8.150 nan 0.000 0.459 41 E N -1.653 118.518 120.200 -0.050 0.000 2.476 41 E HA 0.332 4.681 4.350 -0.001 0.000 0.196 41 E C 0.852 177.467 176.600 0.025 0.000 1.029 41 E CA 0.288 56.745 56.400 0.095 0.000 0.896 41 E CB 0.145 29.932 29.700 0.144 0.000 1.012 41 E HN 0.649 nan 8.360 nan 0.000 0.475 42 G N 1.635 110.304 108.800 -0.219 0.000 2.182 42 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.248 42 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.248 42 G C -0.432 174.495 174.900 0.046 0.000 1.042 42 G CA 0.033 45.040 45.100 -0.154 0.000 0.775 42 G HN 0.304 nan 8.290 nan 0.000 0.501 43 N N -0.837 117.888 118.700 0.041 0.000 2.314 43 N HA 0.719 5.458 4.740 -0.001 0.000 0.304 43 N C -0.807 174.742 175.510 0.065 0.000 1.073 43 N CA -0.820 52.304 53.050 0.125 0.000 0.822 43 N CB 1.989 40.546 38.487 0.118 0.000 1.280 43 N HN 0.183 nan 8.380 nan 0.000 0.489 44 L N 1.618 122.921 121.223 0.132 0.000 2.346 44 L HA 0.516 4.856 4.340 -0.001 0.000 0.274 44 L C 0.072 176.988 176.870 0.077 0.000 1.007 44 L CA -0.405 54.389 54.840 -0.078 0.000 0.818 44 L CB 1.624 43.379 42.059 -0.507 0.000 1.284 44 L HN 0.693 nan 8.230 nan 0.000 0.424 45 S N 2.147 117.866 115.700 0.031 0.000 2.596 45 S HA 0.176 4.645 4.470 -0.001 0.000 0.260 45 S C 0.688 175.419 174.600 0.217 0.000 1.336 45 S CA -0.095 58.181 58.200 0.127 0.000 0.993 45 S CB 0.584 63.841 63.200 0.095 0.000 0.923 45 S HN 0.674 nan 8.310 nan 0.000 0.567 46 E N 0.739 121.086 120.200 0.246 0.000 2.208 46 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 46 E C 1.214 177.935 176.600 0.202 0.000 0.988 46 E CA 1.206 57.784 56.400 0.297 0.000 0.828 46 E CB -0.490 29.327 29.700 0.196 0.000 0.763 46 E HN 0.767 nan 8.360 nan 0.000 0.478 47 D N 0.184 120.658 120.400 0.124 0.000 2.117 47 D HA -0.110 4.530 4.640 -0.001 0.000 0.197 47 D C 2.025 178.255 176.300 -0.116 0.000 0.987 47 D CA 1.516 55.559 54.000 0.072 0.000 0.829 47 D CB -0.562 40.317 40.800 0.132 0.000 0.961 47 D HN 0.304 nan 8.370 nan 0.000 0.460 48 G N 0.069 108.732 108.800 -0.228 0.000 2.459 48 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 48 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 48 G C 1.223 175.913 174.900 -0.349 0.000 1.183 48 G CA 0.633 45.355 45.100 -0.630 0.000 0.776 48 G HN 0.304 nan 8.290 nan 0.000 0.552 49 W N 0.979 122.286 121.300 0.011 0.000 2.358 49 W HA 0.140 4.800 4.660 -0.000 0.000 0.303 49 W C 3.089 179.681 176.519 0.123 0.000 1.208 49 W CA 0.883 58.319 57.345 0.153 0.000 1.274 49 W CB -0.183 29.381 29.460 0.173 0.000 1.138 49 W HN 0.282 nan 8.180 nan 0.000 0.515 50 A N 0.623 123.608 122.820 0.275 0.000 1.877 50 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 50 A C 2.061 179.696 177.584 0.086 0.000 1.186 50 A CA 2.479 54.619 52.037 0.172 0.000 0.620 50 A CB -1.360 17.713 19.000 0.122 0.000 0.822 50 A HN 0.215 nan 8.150 nan 0.000 0.443 51 A N -0.431 122.370 122.820 -0.031 0.000 1.908 51 A HA -0.067 4.253 4.320 -0.001 0.000 0.218 51 A C 2.051 179.579 177.584 -0.094 0.000 1.181 51 A CA 1.726 53.708 52.037 -0.091 0.000 0.627 51 A CB -0.509 18.335 19.000 -0.261 0.000 0.818 51 A HN 0.392 nan 8.150 nan 0.000 0.445 52 L N 0.264 121.433 121.223 -0.090 0.000 1.994 52 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 52 L C 1.945 178.731 176.870 -0.140 0.000 1.071 52 L CA 2.155 56.879 54.840 -0.195 0.000 0.745 52 L CB -1.853 40.152 42.059 -0.089 0.000 0.892 52 L HN 0.365 nan 8.230 nan 0.000 0.431 53 D N -0.078 120.465 120.400 0.239 0.000 2.221 53 D HA -0.138 4.501 4.640 -0.001 0.000 0.204 53 D C 1.923 178.292 176.300 0.114 0.000 0.982 53 D CA 1.352 55.538 54.000 0.310 0.000 0.857 53 D CB 0.090 41.103 40.800 0.354 0.000 0.934 53 D HN 0.334 nan 8.370 nan 0.000 0.475 54 A N -0.235 122.608 122.820 0.039 0.000 2.308 54 A HA 0.508 4.827 4.320 -0.001 0.000 0.217 54 A C 1.099 178.654 177.584 -0.049 0.000 1.216 54 A CA 0.208 52.251 52.037 0.010 0.000 0.864 54 A CB 0.106 19.119 19.000 0.020 0.000 0.902 54 A HN 0.159 nan 8.150 nan 0.000 0.499 55 A N 0.109 122.857 122.820 -0.120 0.000 2.388 55 A HA 0.416 4.736 4.320 -0.001 0.000 0.257 55 A C 0.448 177.922 177.584 -0.182 0.000 1.095 55 A CA -0.153 51.778 52.037 -0.177 0.000 0.791 55 A CB 0.277 19.110 19.000 -0.279 0.000 1.029 55 A HN 0.285 nan 8.150 nan 0.000 0.489 56 D N 0.562 120.867 120.400 -0.158 0.000 2.277 56 D HA 0.204 4.844 4.640 -0.001 0.000 0.208 56 D C 0.596 176.754 176.300 -0.236 0.000 0.962 56 D CA 1.722 55.633 54.000 -0.147 0.000 0.865 56 D CB 0.214 40.955 40.800 -0.098 0.000 0.939 56 D HN 0.665 nan 8.370 nan 0.000 0.510 57 A N 0.382 123.011 122.820 -0.318 0.000 2.455 57 A HA 0.642 4.962 4.320 -0.001 0.000 0.300 57 A C -1.098 176.167 177.584 -0.531 0.000 1.040 57 A CA -0.573 51.203 52.037 -0.434 0.000 0.697 57 A CB 1.477 20.276 19.000 -0.335 0.000 1.265 57 A HN 0.008 nan 8.150 nan 0.000 0.407 58 I N 2.786 122.881 120.570 -0.792 0.000 2.418 58 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 58 I C -0.924 174.788 176.117 -0.675 0.000 1.008 58 I CA -0.258 60.565 61.300 -0.795 0.000 1.104 58 I CB 1.699 39.010 38.000 -1.148 0.000 1.264 58 I HN 0.495 nan 8.210 nan 0.000 0.438 59 I N 5.946 126.294 120.570 -0.371 0.000 2.362 59 I HA 0.356 4.525 4.170 -0.001 0.000 0.289 59 I C -0.818 175.328 176.117 0.049 0.000 0.994 59 I CA -0.559 60.662 61.300 -0.132 0.000 1.158 59 I CB 1.145 39.178 38.000 0.056 0.000 1.315 59 I HN 0.283 nan 8.210 nan 0.000 0.451 60 F N 3.749 123.840 119.950 0.235 0.000 2.410 60 F HA 0.575 5.101 4.527 -0.001 0.000 0.348 60 F C 0.983 176.554 175.800 -0.382 0.000 1.106 60 F CA -0.884 57.218 58.000 0.170 0.000 1.163 60 F CB 1.430 40.652 39.000 0.369 0.000 1.129 60 F HN 0.380 nan 8.300 nan 0.000 0.516 61 G N 1.039 109.649 108.800 -0.316 0.000 2.544 61 G HA2 0.549 4.508 3.960 -0.001 0.000 0.313 61 G HA3 0.549 4.508 3.960 -0.001 0.000 0.313 61 G C -1.220 173.424 174.900 -0.426 0.000 1.316 61 G CA -0.609 43.867 45.100 -1.040 0.000 0.944 61 G HN 0.697 nan 8.290 nan 0.000 0.489 62 T N 2.483 116.768 114.554 -0.448 0.000 2.942 62 T HA 0.667 5.017 4.350 -0.001 0.000 0.327 62 T C -2.951 171.709 174.700 -0.067 0.000 1.360 62 T CA -1.168 60.811 62.100 -0.202 0.000 1.055 62 T CB 2.270 70.880 68.868 -0.430 0.000 1.261 62 T HN 0.261 nan 8.240 nan 0.000 0.485 63 P HA 0.292 nan 4.420 nan 0.000 0.270 63 P C -0.688 176.669 177.300 0.095 0.000 1.223 63 P CA -0.088 63.066 63.100 0.089 0.000 0.785 63 P CB 0.274 32.028 31.700 0.091 0.000 0.923 64 T N 2.082 116.715 114.554 0.131 0.000 2.758 64 T HA 0.458 4.807 4.350 -0.001 0.000 0.285 64 T C -0.882 173.950 174.700 0.220 0.000 0.981 64 T CA 0.152 62.329 62.100 0.129 0.000 0.965 64 T CB 0.034 68.952 68.868 0.084 0.000 0.927 64 T HN 0.281 nan 8.240 nan 0.000 0.448 68 G N -0.326 108.499 108.800 0.041 0.000 2.606 68 G HA2 0.730 4.689 3.960 -0.001 0.000 0.300 68 G HA3 0.730 4.689 3.960 -0.001 0.000 0.300 68 G C -3.285 171.645 174.900 0.050 0.000 1.360 68 G CA -0.914 44.202 45.100 0.027 0.000 0.783 68 G HN 0.061 nan 8.290 nan 0.000 0.484 69 P HA 0.202 nan 4.420 nan 0.000 0.269 69 P C 0.700 178.052 177.300 0.087 0.000 1.209 69 P CA 0.075 63.192 63.100 0.028 0.000 0.776 69 P CB 0.940 32.655 31.700 0.026 0.000 0.876 70 S N 3.037 118.791 115.700 0.090 0.000 2.558 70 S HA -0.069 4.400 4.470 -0.001 0.000 0.287 70 S C 1.619 176.219 174.600 -0.001 0.000 1.321 70 S CA -0.645 57.564 58.200 0.016 0.000 1.048 70 S CB -0.126 63.009 63.200 -0.108 0.000 0.844 70 S HN 0.754 nan 8.310 nan 0.000 0.512 71 W N 2.135 123.405 121.300 -0.049 0.000 2.350 71 W HA -0.234 4.426 4.660 -0.001 0.000 0.289 71 W C 1.148 177.603 176.519 -0.108 0.000 1.215 71 W CA 1.243 58.549 57.345 -0.065 0.000 1.236 71 W CB -1.127 28.296 29.460 -0.061 0.000 1.130 71 W HN 0.679 nan 8.180 nan 0.000 0.541 72 Q N 0.383 119.574 119.800 -1.015 0.000 2.050 72 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 72 Q C 2.168 177.912 176.000 -0.426 0.000 0.980 72 Q CA 2.366 57.510 55.803 -1.098 0.000 0.840 72 Q CB -1.080 26.566 28.738 -1.820 0.000 0.898 72 Q HN 0.325 nan 8.270 nan 0.000 0.424 73 F N 1.232 120.958 119.950 -0.374 0.000 2.126 73 F HA -0.252 4.275 4.527 -0.001 0.000 0.299 73 F C 2.076 177.949 175.800 0.121 0.000 1.096 73 F CA 1.576 59.555 58.000 -0.034 0.000 1.255 73 F CB 0.036 39.047 39.000 0.017 0.000 0.997 73 F HN -0.091 nan 8.300 nan 0.000 0.479 74 K N 1.040 121.522 120.400 0.137 0.000 2.097 74 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 74 K C 2.119 178.729 176.600 0.018 0.000 1.050 74 K CA 1.634 57.956 56.287 0.059 0.000 0.938 74 K CB -0.462 32.047 32.500 0.014 0.000 0.718 74 K HN 0.258 nan 8.250 nan 0.000 0.442 75 K N -0.659 119.789 120.400 0.080 0.000 2.103 75 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 75 K C 2.019 178.673 176.600 0.090 0.000 1.048 75 K CA 1.689 58.041 56.287 0.109 0.000 0.930 75 K CB -0.381 32.246 32.500 0.211 0.000 0.716 75 K HN 0.238 nan 8.250 nan 0.000 0.444 76 F N 0.778 120.670 119.950 -0.095 0.000 2.146 76 F HA -0.046 4.481 4.527 -0.001 0.000 0.298 76 F C 1.883 177.674 175.800 -0.014 0.000 1.096 76 F CA 1.292 59.258 58.000 -0.056 0.000 1.275 76 F CB -0.528 38.302 39.000 -0.283 0.000 1.008 76 F HN 0.048 nan 8.300 nan 0.000 0.480 77 A N 0.467 122.975 122.820 -0.520 0.000 1.877 77 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 77 A C 1.937 179.362 177.584 -0.264 0.000 1.186 77 A CA 2.008 53.759 52.037 -0.476 0.000 0.620 77 A CB -1.124 17.832 19.000 -0.074 0.000 0.822 77 A HN 0.468 nan 8.150 nan 0.000 0.443 78 D N 0.120 120.431 120.400 -0.149 0.000 2.123 78 D HA -0.063 4.577 4.640 -0.001 0.000 0.196 78 D C 2.093 178.316 176.300 -0.129 0.000 0.992 78 D CA 1.577 55.507 54.000 -0.117 0.000 0.833 78 D CB -0.411 40.352 40.800 -0.062 0.000 0.954 78 D HN 0.441 nan 8.370 nan 0.000 0.455 79 A N 0.637 123.396 122.820 -0.102 0.000 2.119 79 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 79 A C 2.071 179.514 177.584 -0.235 0.000 1.153 79 A CA 1.438 53.408 52.037 -0.112 0.000 0.692 79 A CB -0.446 18.589 19.000 0.057 0.000 0.799 79 A HN 0.264 nan 8.150 nan 0.000 0.458 80 S N 0.564 116.150 115.700 -0.190 0.000 2.603 80 S HA -0.078 4.392 4.470 -0.001 0.000 0.229 80 S C 1.754 176.280 174.600 -0.122 0.000 0.972 80 S CA 1.043 59.131 58.200 -0.187 0.000 0.935 80 S CB -0.837 62.251 63.200 -0.186 0.000 0.769 80 S HN 0.820 nan 8.310 nan 0.000 0.536 81 S N 2.193 117.822 115.700 -0.119 0.000 2.400 81 S HA -0.233 4.236 4.470 -0.001 0.000 0.232 81 S C 1.747 176.425 174.600 0.131 0.000 1.025 81 S CA 1.282 59.499 58.200 0.028 0.000 0.993 81 S CB -0.589 62.601 63.200 -0.017 0.000 0.808 81 S HN 0.754 nan 8.310 nan 0.000 0.478 82 K N 2.584 122.947 120.400 -0.062 0.000 1.973 82 K HA -0.027 4.293 4.320 -0.001 0.000 0.212 82 K C -0.759 175.810 176.600 -0.052 0.000 1.047 82 K CA 1.455 57.694 56.287 -0.081 0.000 0.937 82 K CB -1.075 31.288 32.500 -0.229 0.000 0.721 82 K HN 0.339 nan 8.250 nan 0.000 0.440 83 P HA -0.173 nan 4.420 nan 0.000 0.219 83 P C 0.841 178.080 177.300 -0.102 0.000 1.146 83 P CA 1.032 63.993 63.100 -0.230 0.000 0.808 83 P CB -0.233 31.060 31.700 -0.679 0.000 0.779 84 W N 0.362 121.544 121.300 -0.198 0.000 2.388 84 W HA -0.126 4.533 4.660 -0.001 0.000 0.294 84 W C 2.108 178.575 176.519 -0.086 0.000 1.212 84 W CA 0.820 58.048 57.345 -0.196 0.000 1.271 84 W CB -1.065 28.175 29.460 -0.367 0.000 1.126 84 W HN -0.176 nan 8.180 nan 0.000 0.535 85 F N 1.641 121.450 119.950 -0.235 0.000 2.234 85 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 85 F C 2.357 177.974 175.800 -0.305 0.000 1.087 85 F CA 2.016 59.769 58.000 -0.411 0.000 1.340 85 F CB -0.614 38.268 39.000 -0.197 0.000 1.031 85 F HN -0.092 nan 8.300 nan 0.000 0.500 86 S N 0.115 115.687 115.700 -0.215 0.000 2.634 86 S HA 0.456 4.926 4.470 -0.001 0.000 0.221 86 S C 1.215 175.702 174.600 -0.188 0.000 0.952 86 S CA 0.031 58.089 58.200 -0.237 0.000 0.930 86 S CB -0.591 62.572 63.200 -0.063 0.000 0.780 86 S HN 0.765 nan 8.310 nan 0.000 0.498 87 A N 1.330 124.020 122.820 -0.216 0.000 2.771 87 A HA -0.277 4.043 4.320 -0.001 0.000 0.294 87 A C 1.558 179.189 177.584 0.078 0.000 1.500 87 A CA 1.437 53.427 52.037 -0.080 0.000 0.829 87 A CB -2.299 16.630 19.000 -0.119 0.000 0.998 87 A HN 0.574 nan 8.150 nan 0.000 0.526 88 K N -1.648 118.805 120.400 0.090 0.000 2.211 88 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 88 K C 0.742 177.641 176.600 0.498 0.000 1.047 88 K CA 1.676 58.096 56.287 0.221 0.000 0.935 88 K CB -0.124 32.490 32.500 0.190 0.000 0.728 88 K HN 0.888 nan 8.250 nan 0.000 0.452 89 W N 1.517 122.986 121.300 0.282 0.000 3.239 89 W HA 0.213 4.872 4.660 -0.000 0.000 0.368 89 W C 0.410 177.142 176.519 0.355 0.000 1.154 89 W CA -1.166 56.372 57.345 0.321 0.000 1.860 89 W CB -0.835 28.875 29.460 0.417 0.000 1.094 89 W HN 0.035 nan 8.180 nan 0.000 0.643 90 Q N 1.404 121.474 119.800 0.449 0.000 2.315 90 Q HA -0.020 4.320 4.340 -0.001 0.000 0.289 90 Q C 0.816 176.994 176.000 0.297 0.000 1.044 90 Q CA 1.522 57.523 55.803 0.331 0.000 0.920 90 Q CB 0.222 29.076 28.738 0.193 0.000 1.214 90 Q HN 0.138 nan 8.270 nan 0.000 0.392 91 D N 0.930 121.509 120.400 0.299 0.000 3.046 91 D HA -0.188 4.451 4.640 -0.001 0.000 0.210 91 D C -0.796 175.654 176.300 0.251 0.000 1.124 91 D CA 1.086 55.245 54.000 0.264 0.000 0.986 91 D CB -0.655 40.266 40.800 0.202 0.000 1.118 91 D HN 0.586 nan 8.370 nan 0.000 0.416 92 K N 0.251 120.807 120.400 0.260 0.000 2.219 92 K HA 0.383 4.702 4.320 -0.001 0.000 0.258 92 K C 0.404 177.024 176.600 0.034 0.000 1.008 92 K CA -0.397 55.924 56.287 0.056 0.000 0.928 92 K CB 1.208 33.611 32.500 -0.162 0.000 0.983 92 K HN -0.162 nan 8.250 nan 0.000 0.484 93 V N 3.459 123.270 119.914 -0.172 0.000 2.432 93 V HA 0.249 4.368 4.120 -0.001 0.000 0.275 93 V C -0.460 175.398 176.094 -0.394 0.000 1.043 93 V CA -0.207 61.985 62.300 -0.181 0.000 0.925 93 V CB -0.004 31.688 31.823 -0.218 0.000 0.985 93 V HN 0.471 nan 8.190 nan 0.000 0.466 94 F N 2.322 122.147 119.950 -0.209 0.000 2.522 94 F HA 0.854 5.381 4.527 -0.001 0.000 0.324 94 F C 0.729 176.129 175.800 -0.667 0.000 1.077 94 F CA -0.262 57.556 58.000 -0.303 0.000 0.944 94 F CB 2.381 41.394 39.000 0.021 0.000 1.175 94 F HN 0.635 nan 8.300 nan 0.000 0.468 95 G N -0.241 108.250 108.800 -0.514 0.000 2.866 95 G HA2 0.705 4.664 3.960 -0.001 0.000 0.289 95 G HA3 0.705 4.664 3.960 -0.001 0.000 0.289 95 G C -1.404 173.466 174.900 -0.049 0.000 1.396 95 G CA -0.684 43.982 45.100 -0.723 0.000 0.848 95 G HN 0.945 nan 8.290 nan 0.000 0.515 96 G N -1.716 107.313 108.800 0.381 0.000 2.684 96 G HA2 0.861 4.820 3.960 -0.001 0.000 0.290 96 G HA3 0.861 4.820 3.960 -0.001 0.000 0.290 96 G C -1.404 173.783 174.900 0.478 0.000 1.425 96 G CA -0.469 44.953 45.100 0.536 0.000 0.822 96 G HN 1.426 nan 8.290 nan 0.000 0.482 97 F N -1.985 118.081 119.950 0.193 0.000 2.713 97 F HA 0.887 5.414 4.527 -0.001 0.000 0.311 97 F C -0.640 175.193 175.800 0.056 0.000 1.141 97 F CA -1.037 57.005 58.000 0.069 0.000 0.939 97 F CB 1.905 40.922 39.000 0.029 0.000 1.325 97 F HN 0.727 nan 8.300 nan 0.000 0.453 98 T N 0.796 115.456 114.554 0.177 0.000 2.792 98 T HA 0.661 5.010 4.350 -0.001 0.000 0.303 98 T C -2.268 172.520 174.700 0.147 0.000 1.310 98 T CA -0.819 61.336 62.100 0.092 0.000 1.007 98 T CB 1.832 70.717 68.868 0.027 0.000 1.335 98 T HN 1.237 nan 8.240 nan 0.000 0.504 99 N N 0.146 118.925 118.700 0.131 0.000 2.554 99 N HA 0.577 5.316 4.740 -0.001 0.000 0.271 99 N C -1.003 174.589 175.510 0.136 0.000 1.081 99 N CA -0.684 52.450 53.050 0.138 0.000 0.994 99 N CB 1.880 40.472 38.487 0.176 0.000 1.641 99 N HN 0.680 nan 8.380 nan 0.000 0.511 100 S N 0.989 116.757 115.700 0.113 0.000 2.806 100 S HA 0.792 5.262 4.470 -0.001 0.000 0.306 100 S C 0.272 174.919 174.600 0.077 0.000 1.167 100 S CA -0.431 57.835 58.200 0.110 0.000 0.847 100 S CB 1.070 64.327 63.200 0.096 0.000 1.216 100 S HN 0.941 nan 8.310 nan 0.000 0.532 101 A N 0.151 123.003 122.820 0.054 0.000 2.251 101 A HA 0.578 4.898 4.320 -0.001 0.000 0.209 101 A C 0.904 178.496 177.584 0.013 0.000 1.187 101 A CA 0.596 52.642 52.037 0.015 0.000 0.823 101 A CB -0.997 17.994 19.000 -0.014 0.000 0.846 101 A HN 0.878 nan 8.150 nan 0.000 0.486 102 S N -1.262 114.451 115.700 0.021 0.000 4.294 102 S HA 0.448 4.917 4.470 -0.001 0.000 0.254 102 S C -0.232 174.377 174.600 0.015 0.000 1.087 102 S CA -0.271 57.935 58.200 0.011 0.000 1.452 102 S CB -0.587 62.613 63.200 0.000 0.000 1.502 102 S HN 0.757 nan 8.310 nan 0.000 0.698 103 L N 1.760 122.989 121.223 0.010 0.000 2.477 103 L HA 0.457 4.797 4.340 -0.001 0.000 0.272 103 L C -0.009 176.871 176.870 0.016 0.000 1.157 103 L CA -0.358 54.488 54.840 0.011 0.000 0.889 103 L CB -0.449 41.614 42.059 0.007 0.000 1.158 103 L HN 0.512 nan 8.230 nan 0.000 0.473 104 N N 2.872 121.582 118.700 0.017 0.000 2.659 104 N HA -0.097 4.643 4.740 -0.001 0.000 0.194 104 N C 1.616 177.138 175.510 0.020 0.000 1.140 104 N CA 0.901 53.962 53.050 0.019 0.000 0.936 104 N CB -0.217 38.278 38.487 0.014 0.000 0.970 104 N HN 0.945 nan 8.380 nan 0.000 0.449 105 G N 1.955 110.766 108.800 0.017 0.000 2.771 105 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.214 105 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.214 105 G C 1.117 176.028 174.900 0.018 0.000 1.331 105 G CA 1.035 46.144 45.100 0.015 0.000 0.812 105 G HN 0.203 nan 8.290 nan 0.000 0.628 106 D N 0.492 120.901 120.400 0.015 0.000 2.265 106 D HA -0.059 4.580 4.640 -0.001 0.000 0.208 106 D C 2.387 178.703 176.300 0.026 0.000 0.977 106 D CA 0.709 54.719 54.000 0.017 0.000 0.871 106 D CB -0.114 40.694 40.800 0.012 0.000 0.925 106 D HN 0.375 nan 8.370 nan 0.000 0.485 107 K N 0.059 120.477 120.400 0.030 0.000 2.209 107 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 107 K C 1.989 178.610 176.600 0.035 0.000 1.048 107 K CA 0.214 56.523 56.287 0.036 0.000 0.940 107 K CB -0.070 32.453 32.500 0.039 0.000 0.729 107 K HN 0.072 nan 8.250 nan 0.000 0.451 108 L N 1.846 123.088 121.223 0.032 0.000 2.083 108 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 108 L C 1.813 178.699 176.870 0.026 0.000 1.083 108 L CA 1.706 56.565 54.840 0.032 0.000 0.752 108 L CB -0.677 41.402 42.059 0.033 0.000 0.899 108 L HN 0.116 nan 8.230 nan 0.000 0.433 109 N N -1.329 117.387 118.700 0.027 0.000 2.104 109 N HA -0.197 4.542 4.740 -0.001 0.000 0.190 109 N C 1.677 177.218 175.510 0.052 0.000 1.024 109 N CA 2.080 55.149 53.050 0.032 0.000 0.853 109 N CB -0.241 38.262 38.487 0.026 0.000 1.008 109 N HN 0.405 nan 8.380 nan 0.000 0.424 110 T N 0.705 115.288 114.554 0.048 0.000 2.708 110 T HA -0.062 4.287 4.350 -0.001 0.000 0.266 110 T C 1.873 176.610 174.700 0.062 0.000 1.037 110 T CA 1.073 63.208 62.100 0.057 0.000 1.146 110 T CB -0.287 68.596 68.868 0.025 0.000 0.865 110 T HN 0.174 nan 8.240 nan 0.000 0.435 111 L N 0.746 121.993 121.223 0.040 0.000 2.046 111 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 111 L C 2.963 179.790 176.870 -0.071 0.000 1.077 111 L CA 1.345 56.204 54.840 0.032 0.000 0.747 111 L CB -0.635 41.461 42.059 0.061 0.000 0.896 111 L HN 0.306 nan 8.230 nan 0.000 0.432 112 Q N -0.945 118.820 119.800 -0.058 0.000 2.170 112 Q HA -0.266 4.073 4.340 -0.001 0.000 0.203 112 Q C 2.100 178.043 176.000 -0.095 0.000 0.976 112 Q CA 1.902 57.640 55.803 -0.108 0.000 0.858 112 Q CB -0.272 28.438 28.738 -0.046 0.000 0.907 112 Q HN 0.537 nan 8.270 nan 0.000 0.433 113 Y N 0.686 120.932 120.300 -0.090 0.000 2.224 113 Y HA -0.245 4.305 4.550 -0.001 0.000 0.289 113 Y C 1.840 177.704 175.900 -0.060 0.000 1.146 113 Y CA 0.827 58.890 58.100 -0.062 0.000 1.182 113 Y CB 0.062 38.510 38.460 -0.021 0.000 0.983 113 Y HN 0.039 nan 8.280 nan 0.000 0.524 114 L N -0.659 120.447 121.223 -0.196 0.000 2.093 114 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 114 L C 2.420 179.136 176.870 -0.258 0.000 1.085 114 L CA 1.162 55.935 54.840 -0.112 0.000 0.755 114 L CB -1.138 41.023 42.059 0.170 0.000 0.904 114 L HN 0.181 nan 8.230 nan 0.000 0.435 115 V N -0.679 118.842 119.914 -0.655 0.000 2.343 115 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 115 V C 2.488 178.359 176.094 -0.372 0.000 1.051 115 V CA 1.432 63.235 62.300 -0.828 0.000 1.036 115 V CB -0.454 30.828 31.823 -0.902 0.000 0.654 115 V HN 0.336 nan 8.190 nan 0.000 0.451 116 L N -0.789 120.228 121.223 -0.343 0.000 2.042 116 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 116 L C 2.484 179.184 176.870 -0.285 0.000 1.076 116 L CA 1.295 55.974 54.840 -0.269 0.000 0.749 116 L CB -0.612 41.303 42.059 -0.241 0.000 0.893 116 L HN 0.354 nan 8.230 nan 0.000 0.432 117 L N 0.254 121.222 121.223 -0.426 0.000 2.027 117 L HA -0.123 4.216 4.340 -0.001 0.000 0.206 117 L C 2.662 179.540 176.870 0.015 0.000 1.074 117 L CA 2.047 56.719 54.840 -0.281 0.000 0.745 117 L CB -0.832 40.963 42.059 -0.440 0.000 0.898 117 L HN 0.135 nan 8.230 nan 0.000 0.433 118 A N -0.545 122.268 122.820 -0.012 0.000 1.908 118 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 118 A C 2.335 179.833 177.584 -0.144 0.000 1.181 118 A CA 1.710 53.542 52.037 -0.342 0.000 0.627 118 A CB -1.588 17.415 19.000 0.004 0.000 0.818 118 A HN 0.538 nan 8.150 nan 0.000 0.445 119 G N -1.163 107.614 108.800 -0.039 0.000 2.402 119 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 119 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 119 G C 1.585 176.516 174.900 0.051 0.000 1.162 119 G CA 1.154 46.266 45.100 0.020 0.000 0.777 119 G HN 0.573 nan 8.290 nan 0.000 0.539 120 Q N -0.294 119.504 119.800 -0.003 0.000 2.152 120 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 120 Q C 2.066 178.148 176.000 0.136 0.000 0.985 120 Q CA 1.318 57.116 55.803 -0.009 0.000 0.863 120 Q CB -0.200 28.378 28.738 -0.266 0.000 0.904 120 Q HN 0.620 nan 8.270 nan 0.000 0.422 121 H N -1.736 117.448 119.070 0.189 0.000 2.539 121 H HA 0.183 4.739 4.556 -0.001 0.000 0.267 121 H C 0.740 176.234 175.328 0.277 0.000 0.982 121 H CA 0.784 57.024 56.048 0.320 0.000 1.146 121 H CB 0.394 30.377 29.762 0.367 0.000 1.382 121 H HN 0.465 nan 8.280 nan 0.000 0.577 122 G N 1.070 110.034 108.800 0.274 0.000 2.225 122 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.264 122 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.264 122 G C 0.684 175.757 174.900 0.288 0.000 1.060 122 G CA 0.320 45.559 45.100 0.233 0.000 0.833 122 G HN 0.679 nan 8.290 nan 0.000 0.498 123 G N -1.341 107.640 108.800 0.302 0.000 2.531 123 G HA2 0.720 4.679 3.960 -0.001 0.000 0.313 123 G HA3 0.720 4.679 3.960 -0.001 0.000 0.313 123 G C 0.007 175.114 174.900 0.345 0.000 1.238 123 G CA -1.162 44.212 45.100 0.456 0.000 0.994 123 G HN 0.607 nan 8.290 nan 0.000 0.493 124 L N 0.216 121.644 121.223 0.341 0.000 2.317 124 L HA 0.379 4.719 4.340 -0.001 0.000 0.281 124 L C -0.569 176.462 176.870 0.268 0.000 1.024 124 L CA -0.840 54.123 54.840 0.205 0.000 0.810 124 L CB 2.087 44.130 42.059 -0.027 0.000 1.240 124 L HN 0.520 nan 8.230 nan 0.000 0.427 125 W N 4.413 125.777 121.300 0.107 0.000 2.391 125 W HA 0.492 5.152 4.660 -0.001 0.000 0.311 125 W C -1.437 175.145 176.519 0.105 0.000 1.087 125 W CA -0.529 56.897 57.345 0.136 0.000 1.209 125 W CB 1.757 31.294 29.460 0.128 0.000 1.273 125 W HN 0.112 nan 8.180 nan 0.000 0.482 126 V N 6.553 126.102 119.914 -0.608 0.000 2.350 126 V HA 0.103 4.222 4.120 -0.001 0.000 0.276 126 V C 0.691 176.663 176.094 -0.204 0.000 1.028 126 V CA -0.363 61.734 62.300 -0.338 0.000 0.860 126 V CB 0.788 32.376 31.823 -0.391 0.000 0.990 126 V HN 0.546 nan 8.190 nan 0.000 0.453 127 S N 5.472 121.272 115.700 0.167 0.000 2.645 127 S HA 0.589 5.058 4.470 -0.001 0.000 0.266 127 S C -0.322 174.489 174.600 0.352 0.000 1.258 127 S CA -0.655 57.760 58.200 0.358 0.000 0.990 127 S CB 1.180 64.578 63.200 0.331 0.000 0.967 127 S HN 0.507 nan 8.310 nan 0.000 0.556 128 L N 2.102 123.494 121.223 0.281 0.000 2.455 128 L HA 0.489 4.829 4.340 -0.001 0.000 0.272 128 L C 0.777 177.770 176.870 0.204 0.000 1.174 128 L CA 0.878 55.843 54.840 0.208 0.000 0.869 128 L CB -0.108 41.963 42.059 0.020 0.000 1.130 128 L HN 0.978 nan 8.230 nan 0.000 0.474 150 I N 0.927 121.651 120.570 0.257 0.000 2.439 150 I HA 0.348 4.518 4.170 -0.001 0.000 0.251 150 I C 0.800 177.138 176.117 0.368 0.000 1.139 150 I CA 1.527 63.005 61.300 0.296 0.000 1.438 150 I CB 0.028 38.140 38.000 0.187 0.000 1.085 150 I HN 0.200 nan 8.210 nan 0.000 0.427 151 A N -1.215 121.679 122.820 0.125 0.000 2.522 151 A HA 0.573 4.892 4.320 -0.001 0.000 0.291 151 A C -2.695 174.752 177.584 -0.228 0.000 1.039 151 A CA -0.942 51.006 52.037 -0.148 0.000 0.643 151 A CB -0.145 18.966 19.000 0.184 0.000 1.310 151 A HN -0.134 nan 8.150 nan 0.000 0.436 155 Q N 0.792 120.625 119.800 0.055 0.000 2.293 155 Q HA 0.755 5.095 4.340 -0.001 0.000 0.251 155 Q C -0.144 175.932 176.000 0.128 0.000 0.930 155 Q CA 0.601 56.446 55.803 0.069 0.000 0.893 155 Q CB 0.977 29.741 28.738 0.044 0.000 1.215 155 Q HN 0.830 nan 8.270 nan 0.000 0.425 167 V N 2.993 122.878 119.914 -0.049 0.000 2.427 167 V HA 0.050 4.170 4.120 -0.001 0.000 0.248 167 V C 2.913 178.976 176.094 -0.052 0.000 1.051 167 V CA 2.477 64.745 62.300 -0.054 0.000 1.048 167 V CB -1.573 30.222 31.823 -0.046 0.000 0.666 167 V HN 1.093 nan 8.190 nan 0.000 0.456 168 G N 0.318 109.093 108.800 -0.042 0.000 2.529 168 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.219 168 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.219 168 G C 1.232 176.102 174.900 -0.049 0.000 1.177 168 G CA 1.405 46.480 45.100 -0.041 0.000 0.773 168 G HN 0.517 nan 8.290 nan 0.000 0.573 169 D N 0.386 120.756 120.400 -0.050 0.000 2.117 169 D HA -0.039 4.601 4.640 -0.001 0.000 0.198 169 D C 2.704 178.958 176.300 -0.077 0.000 0.982 169 D CA 0.458 54.424 54.000 -0.057 0.000 0.828 169 D CB -0.339 40.435 40.800 -0.042 0.000 0.967 169 D HN 0.336 nan 8.370 nan 0.000 0.464 170 L N 0.556 121.727 121.223 -0.086 0.000 2.083 170 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 170 L C 2.444 179.254 176.870 -0.100 0.000 1.083 170 L CA 0.996 55.770 54.840 -0.111 0.000 0.752 170 L CB -0.310 41.681 42.059 -0.113 0.000 0.899 170 L HN -0.042 nan 8.230 nan 0.000 0.433 171 E N 0.452 120.606 120.200 -0.077 0.000 2.047 171 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 171 E C 2.092 178.659 176.600 -0.055 0.000 0.987 171 E CA 2.109 58.470 56.400 -0.065 0.000 0.799 171 E CB -0.249 29.420 29.700 -0.052 0.000 0.752 171 E HN 0.480 nan 8.360 nan 0.000 0.449 172 T N -0.678 113.844 114.554 -0.053 0.000 2.720 172 T HA -0.126 4.224 4.350 -0.001 0.000 0.268 172 T C 2.036 176.715 174.700 -0.035 0.000 1.037 172 T CA 1.517 63.591 62.100 -0.043 0.000 1.144 172 T CB -0.757 68.077 68.868 -0.056 0.000 0.864 172 T HN 0.254 nan 8.240 nan 0.000 0.444 173 A N 2.067 124.844 122.820 -0.073 0.000 1.883 173 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 173 A C 2.483 180.025 177.584 -0.069 0.000 1.186 173 A CA 1.798 53.777 52.037 -0.097 0.000 0.624 173 A CB -0.771 18.109 19.000 -0.199 0.000 0.822 173 A HN 0.492 nan 8.150 nan 0.000 0.444 174 R N -0.841 119.603 120.500 -0.092 0.000 2.075 174 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 174 R C 1.869 178.133 176.300 -0.060 0.000 1.126 174 R CA 1.363 57.406 56.100 -0.095 0.000 0.963 174 R CB -0.347 29.894 30.300 -0.097 0.000 0.858 174 R HN 0.378 nan 8.270 nan 0.000 0.435 175 L N 0.417 121.622 121.223 -0.030 0.000 2.042 175 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 175 L C 2.274 179.154 176.870 0.017 0.000 1.076 175 L CA 1.686 56.519 54.840 -0.012 0.000 0.749 175 L CB -1.569 40.492 42.059 0.003 0.000 0.893 175 L HN 0.261 nan 8.230 nan 0.000 0.432 176 Y N 0.683 120.929 120.300 -0.090 0.000 2.165 176 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 176 Y C 2.373 178.207 175.900 -0.111 0.000 1.155 176 Y CA 1.703 59.750 58.100 -0.088 0.000 1.164 176 Y CB -0.615 37.797 38.460 -0.080 0.000 0.978 176 Y HN 0.160 nan 8.280 nan 0.000 0.513 177 G N -0.491 108.222 108.800 -0.145 0.000 2.408 177 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 177 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 177 G C 1.830 176.591 174.900 -0.232 0.000 1.150 177 G CA 0.874 45.828 45.100 -0.243 0.000 0.776 177 G HN 0.592 nan 8.290 nan 0.000 0.542 178 A N 0.561 123.284 122.820 -0.162 0.000 1.972 178 A HA 0.007 4.327 4.320 -0.001 0.000 0.219 178 A C 2.297 179.787 177.584 -0.156 0.000 1.169 178 A CA 1.767 53.722 52.037 -0.136 0.000 0.635 178 A CB -0.384 18.561 19.000 -0.092 0.000 0.810 178 A HN 0.376 nan 8.150 nan 0.000 0.446 179 R N -0.400 119.989 120.500 -0.185 0.000 2.115 179 R HA -0.036 4.303 4.340 -0.001 0.000 0.226 179 R C 1.743 177.882 176.300 -0.268 0.000 1.100 179 R CA 1.472 57.462 56.100 -0.183 0.000 0.980 179 R CB -0.243 29.977 30.300 -0.132 0.000 0.875 179 R HN 0.306 nan 8.270 nan 0.000 0.445 180 V N 1.062 120.726 119.914 -0.418 0.000 2.323 180 V HA -0.147 3.972 4.120 -0.001 0.000 0.244 180 V C 2.504 178.430 176.094 -0.280 0.000 1.041 180 V CA 1.804 63.848 62.300 -0.427 0.000 1.025 180 V CB -0.657 30.826 31.823 -0.566 0.000 0.656 180 V HN 0.502 nan 8.190 nan 0.000 0.451 181 A N 0.049 122.727 122.820 -0.238 0.000 1.940 181 A HA -0.286 4.034 4.320 -0.001 0.000 0.219 181 A C 2.190 179.693 177.584 -0.134 0.000 1.176 181 A CA 2.142 54.075 52.037 -0.172 0.000 0.631 181 A CB -0.862 18.050 19.000 -0.147 0.000 0.814 181 A HN 0.619 nan 8.150 nan 0.000 0.446 182 N N 0.012 118.635 118.700 -0.129 0.000 2.120 182 N HA -0.136 4.604 4.740 -0.001 0.000 0.188 182 N C 1.666 177.130 175.510 -0.076 0.000 1.024 182 N CA 1.765 54.761 53.050 -0.090 0.000 0.852 182 N CB -0.062 38.377 38.487 -0.081 0.000 1.003 182 N HN 0.264 nan 8.380 nan 0.000 0.424 183 V N 1.446 121.298 119.914 -0.103 0.000 2.427 183 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 183 V C 2.459 178.523 176.094 -0.049 0.000 1.051 183 V CA 1.661 63.913 62.300 -0.080 0.000 1.048 183 V CB -0.752 30.989 31.823 -0.136 0.000 0.666 183 V HN 0.355 nan 8.190 nan 0.000 0.456 184 A N -0.309 122.457 122.820 -0.091 0.000 1.969 184 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 184 A C 2.401 179.969 177.584 -0.026 0.000 1.169 184 A CA 1.430 53.426 52.037 -0.069 0.000 0.635 184 A CB -0.431 18.491 19.000 -0.131 0.000 0.810 184 A HN 0.469 nan 8.150 nan 0.000 0.445 185 R N -0.990 119.488 120.500 -0.036 0.000 2.075 185 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 185 R C 2.403 178.703 176.300 -0.000 0.000 1.126 185 R CA 1.562 57.647 56.100 -0.025 0.000 0.963 185 R CB -0.245 30.034 30.300 -0.035 0.000 0.858 185 R HN 0.714 nan 8.270 nan 0.000 0.435 186 Q N -0.562 119.250 119.800 0.020 0.000 2.437 186 Q HA -0.144 4.195 4.340 -0.001 0.000 0.210 186 Q C 0.064 176.104 176.000 0.066 0.000 0.972 186 Q CA 0.962 56.788 55.803 0.039 0.000 0.903 186 Q CB 0.315 29.084 28.738 0.051 0.000 0.967 186 Q HN 0.297 nan 8.270 nan 0.000 0.486 187 H N -0.365 118.688 119.070 -0.029 0.000 2.823 187 H HA 0.272 4.828 4.556 -0.001 0.000 0.222 187 H C -1.312 174.003 175.328 -0.023 0.000 1.414 187 H CA -0.197 55.840 56.048 -0.018 0.000 1.289 187 H CB 0.171 29.923 29.762 -0.017 0.000 1.970 187 H HN 0.051 nan 8.280 nan 0.000 0.517 188 K N 0.000 120.397 120.400 -0.005 0.000 2.780 188 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 188 K CA 0.000 56.290 56.287 0.004 0.000 0.838 188 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543