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 2kgy_1_A DATA FIRST_RESID 11 DATA SEQUENCE DYDIPTTENL YFQGAMAFDG EDEVTGPDAD RARAAAVQAV PGGTAGEVET DATA SEQUENCE ETGEGAAAYG VLVTRPDGTR VEVHLDRDFR VLDTEPADGD GG 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 11 D HA 0.000 4.584 4.640 -0.093 0.000 0.175 11 D C 0.000 176.225 176.300 -0.124 0.000 2.045 11 D CA 0.000 53.888 54.000 -0.187 0.000 0.868 11 D CB 0.000 40.592 40.800 -0.346 0.000 0.688 12 Y N 0.348 120.707 120.300 0.098 0.000 2.200 12 Y HA -0.200 4.408 4.550 0.097 0.000 0.290 12 Y C 0.400 176.473 175.900 0.288 0.000 1.137 12 Y CA 1.438 59.634 58.100 0.160 0.000 1.163 12 Y CB -0.271 38.206 38.460 0.029 0.000 0.988 12 Y HN -0.174 8.010 8.280 -0.160 0.000 0.518 13 D N -3.402 117.252 120.400 0.424 0.000 2.169 13 D HA -0.190 4.491 4.640 0.068 0.000 0.253 13 D C -0.258 176.084 176.300 0.071 0.000 1.257 13 D CA -0.094 53.999 54.000 0.155 0.000 0.976 13 D CB 0.487 41.320 40.800 0.055 0.000 1.195 13 D HN -0.547 8.084 8.370 0.435 0.000 0.534 14 I N -8.722 111.840 120.570 -0.013 0.000 2.371 14 I HA 0.370 4.538 4.170 -0.004 0.000 0.290 14 I C -1.108 175.012 176.117 0.005 0.000 1.028 14 I CA -2.814 58.472 61.300 -0.022 0.000 1.345 14 I CB 0.319 38.266 38.000 -0.088 0.000 1.407 14 I HN -0.109 8.066 8.210 -0.059 0.000 0.501 15 P HA 0.015 4.457 4.420 0.038 0.000 0.239 15 P C -0.723 176.558 177.300 -0.031 0.000 1.184 15 P CA 1.145 64.248 63.100 0.005 0.000 0.760 15 P CB 0.123 31.817 31.700 -0.010 0.000 0.884 16 T N -1.567 112.974 114.554 -0.022 0.000 3.243 16 T HA 0.124 4.421 4.350 -0.088 0.000 0.264 16 T C -0.157 174.555 174.700 0.020 0.000 1.000 16 T CA -1.033 61.049 62.100 -0.031 0.000 0.901 16 T CB 0.303 69.163 68.868 -0.013 0.000 1.083 16 T HN -0.485 7.641 8.240 -0.015 0.106 0.559 17 T N 0.399 114.991 114.554 0.062 0.000 2.801 17 T HA 0.005 4.389 4.350 0.057 0.000 0.324 17 T C -0.136 174.674 174.700 0.184 0.000 1.088 17 T CA -1.286 60.871 62.100 0.094 0.000 0.975 17 T CB 1.476 70.391 68.868 0.078 0.000 1.316 17 T HN -0.705 7.493 8.240 0.066 0.082 0.533 18 E N 0.088 120.388 120.200 0.167 0.000 2.086 18 E HA -0.153 4.324 4.350 0.212 0.000 0.223 18 E C 0.742 177.499 176.600 0.262 0.000 0.881 18 E CA 2.255 58.773 56.400 0.196 0.000 1.137 18 E CB 0.148 29.920 29.700 0.120 0.000 0.985 18 E HN 0.288 8.718 8.360 0.118 0.000 0.559 19 N N -1.632 117.140 118.700 0.121 0.000 2.270 19 N HA 0.084 4.811 4.740 -0.022 0.000 0.198 19 N C 1.294 176.786 175.510 -0.030 0.000 1.117 19 N CA 0.577 53.640 53.050 0.022 0.000 0.845 19 N CB 0.134 38.614 38.487 -0.011 0.000 0.980 19 N HN 0.183 8.617 8.380 0.091 0.000 0.486 20 L N -1.565 119.684 121.223 0.043 0.000 2.456 20 L HA -0.174 4.166 4.340 0.000 0.000 0.224 20 L C 0.636 177.528 176.870 0.037 0.000 1.148 20 L CA 1.309 56.169 54.840 0.033 0.000 0.825 20 L CB -1.449 40.644 42.059 0.057 0.000 0.937 20 L HN 0.098 8.311 8.230 0.102 0.078 0.450 21 Y N -5.493 114.812 120.300 0.009 0.000 2.466 21 Y HA -0.018 4.489 4.550 -0.072 0.000 0.272 21 Y C -0.312 175.508 175.900 -0.134 0.000 1.169 21 Y CA 0.012 58.066 58.100 -0.076 0.000 1.285 21 Y CB -0.159 38.229 38.460 -0.119 0.000 1.078 21 Y HN -0.664 7.590 8.280 0.059 0.062 0.523 22 F N 0.228 119.859 119.950 -0.531 0.000 2.383 22 F HA 0.028 4.348 4.527 -0.344 0.000 0.287 22 F C 2.024 177.697 175.800 -0.211 0.000 1.069 22 F CA 2.578 60.325 58.000 -0.422 0.000 1.402 22 F CB 0.903 39.606 39.000 -0.495 0.000 1.116 22 F HN -0.407 7.535 8.300 -0.279 0.191 0.549 23 Q N -0.362 119.439 119.800 0.002 0.000 2.079 23 Q HA -0.265 4.060 4.340 -0.026 0.000 0.200 23 Q C 2.741 178.669 176.000 -0.120 0.000 0.974 23 Q CA 3.334 59.109 55.803 -0.046 0.000 0.840 23 Q CB -0.453 28.250 28.738 -0.057 0.000 0.898 23 Q HN -0.512 7.748 8.270 -0.016 0.000 0.430 24 G N -2.476 106.227 108.800 -0.161 0.000 2.550 24 G HA2 -0.389 3.367 3.960 -0.339 0.000 0.222 24 G HA3 -0.389 3.393 3.960 -0.296 0.000 0.222 24 G C 0.165 174.717 174.900 -0.579 0.000 1.113 24 G CA 1.737 46.637 45.100 -0.332 0.000 0.748 24 G HN -0.331 7.894 8.290 -0.110 0.000 0.585 25 A N 1.553 124.203 122.820 -0.283 0.000 1.859 25 A HA -0.276 4.044 4.320 0.000 0.000 0.217 25 A C 2.300 179.810 177.584 -0.122 0.000 1.198 25 A CA 2.753 54.721 52.037 -0.115 0.000 0.629 25 A CB -0.531 18.520 19.000 0.084 0.000 0.830 25 A HN -0.658 7.369 8.150 -0.144 0.036 0.446 26 M N -5.240 114.307 119.600 -0.088 0.000 2.630 26 M HA -0.101 4.395 4.480 0.027 0.000 0.254 26 M C 1.136 177.372 176.300 -0.108 0.000 1.092 26 M CA 1.998 57.272 55.300 -0.043 0.000 1.087 26 M CB -0.695 31.890 32.600 -0.025 0.000 1.453 26 M HN -0.415 7.831 8.290 -0.074 0.000 0.509 27 A N 0.624 123.276 122.820 -0.280 0.000 2.066 27 A HA -0.100 4.126 4.320 -0.156 0.000 0.218 27 A C 0.955 178.407 177.584 -0.220 0.000 1.157 27 A CA 2.029 53.896 52.037 -0.282 0.000 0.670 27 A CB -0.678 18.092 19.000 -0.383 0.000 0.804 27 A HN -0.271 7.490 8.150 -0.394 0.152 0.453 28 F N -4.766 115.173 119.950 -0.018 0.000 2.583 28 F HA -0.250 4.261 4.527 -0.027 0.000 0.297 28 F C 0.990 176.784 175.800 -0.011 0.000 1.131 28 F CA 1.649 59.638 58.000 -0.019 0.000 1.467 28 F CB -1.083 37.907 39.000 -0.016 0.000 1.097 28 F HN -0.646 7.320 8.300 -0.503 0.032 0.586 29 D N -0.389 120.081 120.400 0.117 0.000 2.096 29 D HA -0.060 4.633 4.640 0.088 0.000 0.207 29 D C 1.003 177.333 176.300 0.050 0.000 0.976 29 D CA 2.398 56.443 54.000 0.074 0.000 0.875 29 D CB 0.701 41.526 40.800 0.042 0.000 1.009 29 D HN -0.742 7.473 8.370 0.057 0.189 0.449 30 G N -3.929 104.886 108.800 0.025 0.000 4.000 30 G HA2 0.140 4.116 3.960 0.027 0.000 0.260 30 G HA3 0.140 4.109 3.960 0.016 0.000 0.260 30 G C -1.413 173.491 174.900 0.008 0.000 1.047 30 G CA -0.039 45.072 45.100 0.019 0.000 0.860 30 G HN 0.106 8.403 8.290 0.012 0.000 0.464 31 E N 2.218 122.412 120.200 -0.009 0.000 2.168 31 E HA -0.245 4.195 4.350 -0.013 -0.098 0.254 31 E C -0.969 175.631 176.600 0.001 0.000 1.228 31 E CA 0.814 57.201 56.400 -0.021 0.000 0.956 31 E CB -0.333 29.326 29.700 -0.068 0.000 1.031 31 E HN -0.693 7.658 8.360 -0.015 0.000 0.441 32 D N 4.998 125.409 120.400 0.018 0.000 2.496 32 D HA 0.034 4.701 4.640 0.045 0.000 0.283 32 D C -0.737 175.602 176.300 0.064 0.000 1.214 32 D CA -0.571 53.452 54.000 0.038 0.000 1.089 32 D CB 2.619 43.435 40.800 0.027 0.000 1.141 32 D HN -0.435 7.943 8.370 0.012 0.000 0.580 33 E N -1.604 118.634 120.200 0.064 0.000 2.134 33 E HA 0.502 5.126 4.350 0.098 -0.216 0.278 33 E C -0.194 176.407 176.600 0.001 0.000 0.959 33 E CA -0.839 55.591 56.400 0.051 0.000 0.783 33 E CB 1.215 30.925 29.700 0.017 0.000 1.095 33 E HN 0.141 8.530 8.360 0.049 0.000 0.399 34 V N 4.698 124.609 119.914 -0.005 0.000 5.856 34 V HA 0.024 4.203 4.120 -0.007 -0.063 0.254 34 V C 0.469 176.542 176.094 -0.035 0.000 1.440 34 V CA -0.959 61.334 62.300 -0.012 0.000 0.700 34 V CB 0.557 32.381 31.823 0.002 0.000 1.340 34 V HN 0.857 8.927 8.190 0.009 0.125 0.353 35 T N -5.538 109.001 114.554 -0.026 0.000 3.449 35 T HA 0.054 4.372 4.350 -0.054 0.000 0.268 35 T C 0.088 174.776 174.700 -0.020 0.000 0.996 35 T CA 0.148 62.229 62.100 -0.032 0.000 1.125 35 T CB 2.023 70.880 68.868 -0.019 0.000 1.172 35 T HN 0.125 8.358 8.240 -0.011 0.000 0.430 36 G N 0.035 108.837 108.800 0.004 0.000 4.371 36 G HA2 0.034 4.373 3.960 0.041 0.000 0.160 36 G HA3 0.034 4.009 3.960 0.024 0.000 0.160 36 G C -2.561 172.360 174.900 0.035 0.000 1.271 36 G CA 0.693 45.808 45.100 0.026 0.000 0.982 36 G HN -0.359 7.934 8.290 0.005 0.000 0.318 37 P HA 0.138 4.579 4.420 0.034 0.000 0.274 37 P C -0.082 177.233 177.300 0.024 0.000 1.260 37 P CA -0.377 62.739 63.100 0.026 0.000 0.793 37 P CB 1.060 32.771 31.700 0.017 0.000 1.048 38 D N -1.445 118.969 120.400 0.024 0.000 2.269 38 D HA -0.389 4.262 4.640 0.018 0.000 0.208 38 D C 1.312 177.619 176.300 0.012 0.000 0.963 38 D CA 3.235 57.246 54.000 0.019 0.000 0.864 38 D CB -0.735 40.077 40.800 0.020 0.000 0.936 38 D HN 0.566 8.951 8.370 0.026 0.000 0.505 39 A N 0.252 123.078 122.820 0.011 0.000 1.917 39 A HA -0.347 3.977 4.320 0.006 0.000 0.219 39 A C 1.347 178.934 177.584 0.005 0.000 1.182 39 A CA 3.012 55.053 52.037 0.007 0.000 0.633 39 A CB -0.636 18.367 19.000 0.006 0.000 0.819 39 A HN 0.277 8.402 8.150 0.013 0.032 0.448 40 D N -2.393 118.010 120.400 0.005 0.000 2.162 40 D HA -0.137 4.503 4.640 0.001 0.000 0.205 40 D C 2.177 178.479 176.300 0.003 0.000 0.964 40 D CA 3.439 57.440 54.000 0.002 0.000 0.847 40 D CB 0.343 41.143 40.800 -0.000 0.000 0.988 40 D HN -0.626 7.742 8.370 0.007 0.006 0.480 41 R N 0.178 120.681 120.500 0.006 0.000 2.096 41 R HA -0.320 4.023 4.340 0.005 0.000 0.235 41 R C 2.199 178.500 176.300 0.002 0.000 1.127 41 R CA 3.164 59.267 56.100 0.005 0.000 0.968 41 R CB -0.494 29.811 30.300 0.008 0.000 0.861 41 R HN -0.579 7.696 8.270 0.008 0.000 0.440 42 A N -1.051 121.771 122.820 0.003 0.000 1.969 42 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 42 A C 1.118 178.702 177.584 0.000 0.000 1.169 42 A CA 2.819 54.857 52.037 0.001 0.000 0.635 42 A CB -0.163 18.839 19.000 0.002 0.000 0.810 42 A HN 0.607 8.637 8.150 0.004 0.123 0.445 43 R N -2.992 117.508 120.500 0.001 0.000 2.093 43 R HA -0.187 4.154 4.340 0.000 0.000 0.224 43 R C 1.905 178.206 176.300 0.000 0.000 1.101 43 R CA 2.724 58.824 56.100 0.001 0.000 0.979 43 R CB -0.124 30.176 30.300 0.000 0.000 0.877 43 R HN -0.771 7.384 8.270 0.002 0.115 0.441 44 A N -0.415 122.406 122.820 0.001 0.000 1.844 44 A HA 0.013 4.334 4.320 0.002 0.000 0.212 44 A C 1.746 179.331 177.584 0.001 0.000 1.221 44 A CA 1.973 54.011 52.037 0.001 0.000 0.607 44 A CB -0.195 18.806 19.000 0.002 0.000 0.878 44 A HN 0.403 8.554 8.150 0.001 0.000 0.451 45 A N -2.064 120.756 122.820 -0.000 0.000 2.084 45 A HA -0.412 3.906 4.320 -0.003 0.000 0.221 45 A C 1.112 178.694 177.584 -0.003 0.000 1.161 45 A CA 2.663 54.698 52.037 -0.003 0.000 0.653 45 A CB -0.674 18.323 19.000 -0.005 0.000 0.802 45 A HN 0.158 8.208 8.150 0.001 0.101 0.457 46 A N -3.092 119.727 122.820 -0.002 0.000 1.827 46 A HA -0.281 4.037 4.320 -0.003 0.000 0.215 46 A C 0.980 178.563 177.584 -0.002 0.000 1.212 46 A CA 2.690 54.725 52.037 -0.002 0.000 0.624 46 A CB -0.293 18.707 19.000 -0.001 0.000 0.853 46 A HN -0.622 7.478 8.150 -0.001 0.049 0.450 47 V N -5.520 114.394 119.914 -0.000 0.000 3.645 47 V HA 0.040 4.161 4.120 0.000 0.000 0.275 47 V C 0.981 177.076 176.094 0.002 0.000 1.356 47 V CA 0.561 62.862 62.300 0.001 0.000 1.051 47 V CB 0.569 32.393 31.823 0.001 0.000 0.828 47 V HN -0.343 7.847 8.190 0.000 0.000 0.441 48 Q N 0.091 119.892 119.800 0.002 0.000 2.187 48 Q HA -0.103 4.240 4.340 0.005 0.000 0.199 48 Q C 0.668 176.670 176.000 0.004 0.000 0.957 48 Q CA 2.479 58.284 55.803 0.004 0.000 0.857 48 Q CB 0.767 29.508 28.738 0.004 0.000 0.929 48 Q HN 0.072 8.273 8.270 0.001 0.070 0.453 49 A N -4.743 118.078 122.820 0.002 0.000 2.390 49 A HA 0.297 4.797 4.320 0.002 -0.179 0.232 49 A C 0.419 178.002 177.584 -0.001 0.000 1.233 49 A CA 0.022 52.059 52.037 -0.000 0.000 0.907 49 A CB 0.693 19.690 19.000 -0.004 0.000 0.967 49 A HN -0.351 7.799 8.150 0.001 0.000 0.512 50 V N -0.666 119.248 119.914 -0.000 0.000 3.647 50 V HA 0.130 4.392 4.120 -0.002 -0.143 0.279 50 V C -1.700 174.395 176.094 0.003 0.000 1.314 50 V CA -0.797 61.502 62.300 -0.000 0.000 1.125 50 V CB -0.896 30.926 31.823 -0.001 0.000 0.907 50 V HN 0.268 8.287 8.190 0.000 0.170 0.434 51 P HA 0.021 4.445 4.420 0.006 0.000 0.221 51 P C 0.491 177.797 177.300 0.010 0.000 1.150 51 P CA 0.989 64.093 63.100 0.007 0.000 0.800 51 P CB -0.056 31.648 31.700 0.008 0.000 0.787 52 G N -2.026 106.781 108.800 0.011 0.000 2.404 52 G HA2 -0.124 3.848 3.960 0.019 0.000 0.213 52 G HA3 -0.124 3.931 3.960 0.020 -0.083 0.213 52 G C -0.455 174.455 174.900 0.016 0.000 1.189 52 G CA 0.577 45.687 45.100 0.017 0.000 0.796 52 G HN 0.164 8.433 8.290 0.009 0.027 0.532 53 G N -1.789 107.017 108.800 0.011 0.000 3.069 53 G HA2 0.109 4.075 3.960 0.009 0.000 0.170 53 G HA3 0.109 4.206 3.960 0.012 -0.129 0.170 53 G C -1.320 173.582 174.900 0.003 0.000 1.494 53 G CA 0.671 45.776 45.100 0.009 0.000 0.737 53 G HN -0.006 8.288 8.290 0.007 0.000 0.992 54 T N 1.897 116.450 114.554 -0.001 0.000 2.900 54 T HA 0.125 4.472 4.350 -0.005 0.000 0.303 54 T C -1.947 172.748 174.700 -0.008 0.000 1.142 54 T CA -1.205 60.891 62.100 -0.006 0.000 1.007 54 T CB 2.795 71.657 68.868 -0.011 0.000 1.156 54 T HN -0.728 7.512 8.240 -0.000 0.000 0.490 55 A N 4.332 127.146 122.820 -0.009 0.000 2.981 55 A HA 0.121 4.476 4.320 -0.007 -0.039 0.280 55 A C -1.304 176.272 177.584 -0.013 0.000 1.797 55 A CA 0.045 52.077 52.037 -0.009 0.000 1.456 55 A CB -0.990 18.006 19.000 -0.008 0.000 1.057 55 A HN 0.362 8.506 8.150 -0.009 0.000 0.602 56 G N 1.627 110.418 108.800 -0.015 0.000 2.704 56 G HA2 0.264 4.261 3.960 -0.020 0.000 0.279 56 G HA3 0.264 4.149 3.960 -0.028 0.058 0.279 56 G C -2.470 172.417 174.900 -0.020 0.000 1.510 56 G CA 0.284 45.372 45.100 -0.021 0.000 1.144 56 G HN -0.075 8.081 8.290 -0.013 0.126 0.564 57 E N 3.428 123.621 120.200 -0.012 0.000 2.803 57 E HA 0.301 4.647 4.350 -0.008 0.000 0.250 57 E C -2.197 174.405 176.600 0.004 0.000 1.102 57 E CA -2.006 54.392 56.400 -0.003 0.000 1.017 57 E CB 3.543 33.247 29.700 0.006 0.000 1.346 57 E HN -0.484 7.870 8.360 -0.010 0.000 0.532 58 V N -0.832 119.100 119.914 0.031 0.000 2.482 58 V HA 0.360 4.627 4.120 0.052 -0.116 0.295 58 V C -1.519 174.624 176.094 0.081 0.000 1.026 58 V CA -1.502 60.839 62.300 0.068 0.000 0.856 58 V CB 2.556 34.439 31.823 0.101 0.000 1.001 58 V HN -0.117 8.094 8.190 0.035 0.000 0.424 59 E N 7.338 127.579 120.200 0.068 0.000 2.250 59 E HA 0.349 4.778 4.350 -0.001 -0.079 0.269 59 E C -1.650 174.964 176.600 0.023 0.000 1.018 59 E CA -1.424 54.995 56.400 0.033 0.000 0.873 59 E CB 2.093 31.817 29.700 0.040 0.000 1.134 59 E HN 0.957 9.259 8.360 0.073 0.101 0.403 60 T N 1.470 115.972 114.554 -0.087 0.000 2.965 60 T HA 0.143 4.456 4.350 -0.062 0.000 0.306 60 T C -1.516 173.164 174.700 -0.032 0.000 0.991 60 T CA -1.211 60.751 62.100 -0.231 0.000 1.001 60 T CB 0.607 69.014 68.868 -0.769 0.000 0.984 60 T HN 0.160 8.349 8.240 -0.085 0.000 0.446 61 E N 6.093 126.441 120.200 0.245 0.000 2.339 61 E HA 0.368 4.765 4.350 0.079 0.000 0.262 61 E C -1.925 174.814 176.600 0.232 0.000 0.934 61 E CA -2.453 54.047 56.400 0.167 0.000 0.802 61 E CB 4.535 34.303 29.700 0.113 0.000 1.275 61 E HN -0.095 8.467 8.360 0.513 0.105 0.427 62 T N -1.938 112.687 114.554 0.118 0.000 2.815 62 T HA 0.280 4.693 4.350 0.105 0.000 0.289 62 T C -0.826 173.896 174.700 0.037 0.000 1.000 62 T CA -1.545 60.607 62.100 0.087 0.000 0.958 62 T CB 1.192 70.103 68.868 0.071 0.000 0.944 62 T HN -0.030 8.257 8.240 0.078 0.000 0.442 63 G N 5.054 113.860 108.800 0.010 0.000 3.099 63 G HA2 0.255 4.218 3.960 0.005 0.000 0.151 63 G HA3 0.255 4.207 3.960 -0.013 0.000 0.151 63 G C -0.487 174.409 174.900 -0.006 0.000 1.265 63 G CA -1.093 44.005 45.100 -0.002 0.000 0.981 63 G HN 0.206 8.492 8.290 -0.007 0.000 0.601 64 E N 0.303 120.497 120.200 -0.010 0.000 2.442 64 E HA 0.137 4.488 4.350 0.000 0.000 0.195 64 E C 0.356 176.953 176.600 -0.005 0.000 1.030 64 E CA 0.378 56.775 56.400 -0.004 0.000 0.869 64 E CB 0.144 29.843 29.700 -0.002 0.000 0.857 64 E HN 0.353 8.705 8.360 -0.015 0.000 0.505 65 G N -0.792 107.995 108.800 -0.022 0.000 3.311 65 G HA2 0.029 3.989 3.960 0.000 0.000 0.169 65 G HA3 0.029 4.011 3.960 -0.053 -0.054 0.169 65 G C -1.329 173.543 174.900 -0.046 0.000 1.852 65 G CA -0.217 44.865 45.100 -0.030 0.000 1.010 65 G HN -0.350 7.876 8.290 -0.032 0.045 0.530 66 A N 1.170 123.928 122.820 -0.104 0.000 1.976 66 A HA 0.045 4.334 4.320 -0.053 0.000 0.199 66 A C -0.940 176.530 177.584 -0.189 0.000 2.152 66 A CA 0.521 52.492 52.037 -0.109 0.000 1.086 66 A CB 1.004 19.932 19.000 -0.120 0.000 1.181 66 A HN -0.037 8.290 8.150 -0.144 -0.264 0.642 67 A N 0.245 122.834 122.820 -0.386 0.000 2.736 67 A HA 0.190 3.942 4.320 -0.947 0.000 0.335 67 A C -1.443 175.509 177.584 -1.053 0.000 1.446 67 A CA -1.555 49.882 52.037 -1.000 0.000 1.028 67 A CB -0.366 18.027 19.000 -1.012 0.000 1.154 67 A HN -0.241 7.753 8.150 -0.339 -0.048 0.507 68 A N 6.319 128.790 122.820 -0.582 0.000 3.077 68 A HA 0.173 4.500 4.320 -0.200 -0.127 0.255 68 A C -1.455 176.164 177.584 0.058 0.000 1.728 68 A CA -0.713 51.205 52.037 -0.199 0.000 1.383 68 A CB -1.590 17.390 19.000 -0.034 0.000 1.097 68 A HN 0.377 8.318 8.150 -0.349 0.000 0.634 69 Y N -1.374 118.943 120.300 0.029 0.000 2.596 69 Y HA 0.407 5.198 4.550 0.021 -0.228 0.326 69 Y C -0.209 175.724 175.900 0.055 0.000 1.167 69 Y CA -4.008 54.115 58.100 0.039 0.000 1.246 69 Y CB 2.706 41.203 38.460 0.063 0.000 1.347 69 Y HN -0.318 7.605 8.280 -0.482 0.068 0.515 70 G N -3.695 105.242 108.800 0.229 0.000 2.704 70 G HA2 0.507 4.701 3.960 0.090 0.000 0.293 70 G HA3 0.507 4.804 3.960 0.087 -0.285 0.293 70 G C -3.516 171.431 174.900 0.078 0.000 1.421 70 G CA -0.599 44.569 45.100 0.113 0.000 0.870 70 G HN 0.497 8.817 8.290 0.248 0.119 0.492 71 V N 1.484 121.408 119.914 0.016 0.000 2.482 71 V HA 0.667 4.919 4.120 0.016 -0.122 0.295 71 V C -2.064 174.008 176.094 -0.037 0.000 1.026 71 V CA -2.371 59.927 62.300 -0.002 0.000 0.856 71 V CB 2.453 34.268 31.823 -0.013 0.000 1.001 71 V HN -0.029 8.196 8.190 -0.018 -0.047 0.424 72 L N 6.928 128.134 121.223 -0.029 0.000 2.317 72 L HA 0.744 5.372 4.340 -0.054 -0.320 0.281 72 L C -1.780 175.070 176.870 -0.033 0.000 1.024 72 L CA -2.796 52.022 54.840 -0.038 0.000 0.810 72 L CB 0.044 42.087 42.059 -0.027 0.000 1.240 72 L HN 0.009 8.232 8.230 -0.013 0.000 0.427 73 V N 2.692 122.583 119.914 -0.038 0.000 2.697 73 V HA 0.222 4.485 4.120 -0.028 -0.160 0.300 73 V C -1.506 174.569 176.094 -0.032 0.000 1.115 73 V CA -0.381 61.898 62.300 -0.034 0.000 0.912 73 V CB 1.934 33.733 31.823 -0.040 0.000 1.024 73 V HN -0.411 7.713 8.190 -0.044 0.040 0.431 74 T N 6.733 121.272 114.554 -0.024 0.000 2.614 74 T HA 0.237 4.572 4.350 -0.024 0.000 0.244 74 T C -2.198 172.493 174.700 -0.016 0.000 1.305 74 T CA -0.041 62.046 62.100 -0.022 0.000 1.134 74 T CB 1.520 70.375 68.868 -0.022 0.000 1.967 74 T HN 0.676 8.769 8.240 -0.021 0.134 0.425 75 R N 1.589 122.081 120.500 -0.014 0.000 2.407 75 R HA 0.474 4.809 4.340 -0.010 0.000 0.303 75 R C -1.662 174.634 176.300 -0.008 0.000 0.981 75 R CA -3.107 52.987 56.100 -0.010 0.000 0.905 75 R CB 1.317 31.612 30.300 -0.009 0.000 1.099 75 R HN -0.347 7.915 8.270 -0.014 0.000 0.459 76 P HA 0.017 4.434 4.420 -0.005 0.000 0.259 76 P C -1.135 176.163 177.300 -0.004 0.000 1.307 76 P CA 0.355 63.452 63.100 -0.005 0.000 0.768 76 P CB -0.307 31.391 31.700 -0.003 0.000 1.199 77 D N -1.941 118.456 120.400 -0.005 0.000 2.325 77 D HA 0.045 4.684 4.640 -0.003 0.000 0.225 77 D C 0.762 177.060 176.300 -0.004 0.000 1.096 77 D CA 0.335 54.333 54.000 -0.004 0.000 0.844 77 D CB -0.287 40.511 40.800 -0.004 0.000 0.925 77 D HN -0.148 8.065 8.370 -0.006 0.153 0.513 78 G N -1.585 107.212 108.800 -0.004 0.000 2.218 78 G HA2 -0.355 3.604 3.960 -0.003 0.000 0.216 78 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.216 78 G C -0.841 174.056 174.900 -0.004 0.000 0.994 78 G CA -0.070 45.028 45.100 -0.003 0.000 0.637 78 G HN -0.526 7.669 8.290 -0.004 0.093 0.505 79 T N 3.698 118.248 114.554 -0.006 0.000 2.799 79 T HA 0.185 4.659 4.350 -0.007 -0.128 0.286 79 T C -1.228 173.465 174.700 -0.012 0.000 0.973 79 T CA -0.857 61.237 62.100 -0.009 0.000 1.035 79 T CB 0.669 69.531 68.868 -0.010 0.000 0.932 79 T HN -0.673 7.494 8.240 -0.006 0.068 0.469 80 R N 7.004 127.495 120.500 -0.014 0.000 2.774 80 R HA 0.271 4.599 4.340 -0.021 0.000 0.272 80 R C -1.934 174.349 176.300 -0.028 0.000 1.000 80 R CA -1.219 54.869 56.100 -0.020 0.000 0.906 80 R CB 3.906 34.197 30.300 -0.016 0.000 1.227 80 R HN 0.454 8.717 8.270 -0.012 0.000 0.468 81 V N 0.547 120.438 119.914 -0.038 0.000 2.235 81 V HA 0.187 4.275 4.120 -0.053 0.000 0.266 81 V C -0.162 175.886 176.094 -0.076 0.000 1.055 81 V CA -1.522 60.745 62.300 -0.055 0.000 0.844 81 V CB 0.010 31.800 31.823 -0.055 0.000 1.097 81 V HN -0.130 8.044 8.190 -0.036 -0.007 0.453 82 E N 8.496 128.644 120.200 -0.087 0.000 2.257 82 E HA -0.018 4.416 4.350 -0.084 -0.135 0.278 82 E C -1.772 174.675 176.600 -0.255 0.000 1.049 82 E CA -1.423 54.906 56.400 -0.117 0.000 0.876 82 E CB 0.533 30.188 29.700 -0.075 0.000 1.035 82 E HN -0.071 8.248 8.360 -0.068 0.000 0.419 83 V N 7.228 127.008 119.914 -0.224 0.000 2.472 83 V HA 0.302 4.153 4.120 -0.449 0.000 0.290 83 V C -1.020 174.912 176.094 -0.270 0.000 1.037 83 V CA -1.323 60.799 62.300 -0.297 0.000 0.908 83 V CB 1.830 33.574 31.823 -0.132 0.000 0.985 83 V HN 0.503 8.542 8.190 -0.131 0.073 0.454 84 H N 5.429 124.506 119.070 0.011 0.000 2.723 84 H HA 0.156 4.720 4.556 0.013 0.000 0.294 84 H C -0.925 174.400 175.328 -0.005 0.000 1.079 84 H CA -0.917 55.134 56.048 0.005 0.000 1.411 84 H CB -0.593 29.168 29.762 -0.001 0.000 1.439 84 H HN 0.555 8.424 8.280 -0.512 0.104 0.474 85 L N 1.757 123.028 121.223 0.080 0.000 2.377 85 L HA 0.847 5.439 4.340 0.013 -0.244 0.270 85 L C -1.632 175.178 176.870 -0.100 0.000 0.991 85 L CA -1.534 53.311 54.840 0.009 0.000 0.851 85 L CB 1.177 43.256 42.059 0.033 0.000 1.218 85 L HN 0.325 8.611 8.230 0.092 0.000 0.420 86 D N 2.750 123.072 120.400 -0.129 0.000 2.896 86 D HA 0.457 5.107 4.640 -0.340 -0.214 0.241 86 D C -0.060 176.079 176.300 -0.269 0.000 1.188 86 D CA -1.677 52.187 54.000 -0.228 0.000 0.879 86 D CB 4.228 44.927 40.800 -0.168 0.000 1.553 86 D HN 0.320 8.535 8.370 -0.080 0.106 0.515 87 R N 4.541 124.832 120.500 -0.347 0.000 2.395 87 R HA -0.203 3.793 4.340 -0.572 0.000 0.203 87 R C -0.472 175.366 176.300 -0.770 0.000 1.076 87 R CA 1.914 57.693 56.100 -0.535 0.000 1.059 87 R CB -0.427 29.628 30.300 -0.409 0.000 0.860 87 R HN 0.369 8.434 8.270 -0.342 0.000 0.476 88 D N -2.122 118.058 120.400 -0.366 0.000 2.392 88 D HA -0.194 4.451 4.640 0.008 0.000 0.228 88 D C -0.153 176.215 176.300 0.114 0.000 1.003 88 D CA 0.741 54.683 54.000 -0.097 0.000 0.917 88 D CB -0.387 40.399 40.800 -0.024 0.000 0.890 88 D HN -0.258 7.908 8.370 -0.273 0.040 0.532 89 F N -6.299 113.644 119.950 -0.012 0.000 2.914 89 F HA -0.376 4.154 4.527 0.004 0.000 0.304 89 F C -0.137 175.664 175.800 0.002 0.000 0.712 89 F CA 1.695 59.695 58.000 -0.001 0.000 1.211 89 F CB -2.279 36.720 39.000 -0.002 0.000 1.515 89 F HN -0.725 7.152 8.300 -0.538 0.100 0.350 90 R N -4.098 116.465 120.500 0.106 0.000 2.539 90 R HA 0.190 4.580 4.340 0.083 0.000 0.342 90 R C -0.489 175.830 176.300 0.031 0.000 0.941 90 R CA -0.193 55.949 56.100 0.071 0.000 1.146 90 R CB 2.400 32.737 30.300 0.063 0.000 1.541 90 R HN -0.046 8.181 8.270 0.041 0.068 0.525 91 V N 2.868 122.788 119.914 0.010 0.000 2.233 91 V HA 0.200 4.341 4.120 0.035 0.000 0.261 91 V C -1.699 174.421 176.094 0.044 0.000 1.076 91 V CA -0.842 61.470 62.300 0.020 0.000 1.001 91 V CB -1.728 30.085 31.823 -0.016 0.000 1.206 91 V HN -0.318 7.865 8.190 -0.011 0.000 0.468 92 L N 0.978 122.242 121.223 0.068 0.000 3.184 92 L HA 0.355 4.810 4.340 0.058 -0.081 0.283 92 L C -0.610 176.309 176.870 0.081 0.000 1.218 92 L CA -0.725 54.156 54.840 0.068 0.000 1.028 92 L CB 1.253 43.352 42.059 0.067 0.000 1.400 92 L HN -0.550 7.722 8.230 0.071 0.000 0.591 93 D N -0.927 119.547 120.400 0.123 0.000 2.506 93 D HA 0.173 4.859 4.640 0.077 0.000 0.272 93 D C -1.338 175.012 176.300 0.084 0.000 1.214 93 D CA -0.986 53.092 54.000 0.130 0.000 1.067 93 D CB 2.516 43.422 40.800 0.176 0.000 1.117 93 D HN -0.530 7.932 8.370 0.152 0.000 0.578 94 T N -2.167 112.398 114.554 0.020 0.000 2.926 94 T HA 0.063 4.202 4.350 -0.352 0.000 0.289 94 T C -1.777 172.833 174.700 -0.150 0.000 1.054 94 T CA -1.735 60.265 62.100 -0.167 0.000 1.015 94 T CB 1.157 69.963 68.868 -0.103 0.000 1.167 94 T HN -0.180 8.096 8.240 0.060 0.000 0.526 95 E N 2.115 122.166 120.200 -0.248 0.000 2.287 95 E HA 0.456 4.826 4.350 0.034 0.000 0.274 95 E C -2.509 174.057 176.600 -0.057 0.000 0.896 95 E CA -3.376 52.985 56.400 -0.065 0.000 0.788 95 E CB 3.069 32.792 29.700 0.039 0.000 1.244 95 E HN 0.620 8.693 8.360 -0.311 0.101 0.408 96 P HA 0.052 4.454 4.420 -0.030 0.000 0.267 96 P C -1.723 175.572 177.300 -0.007 0.000 1.328 96 P CA -0.217 62.873 63.100 -0.017 0.000 0.990 96 P CB -0.392 31.304 31.700 -0.008 0.000 1.168 97 A N 5.953 128.764 122.820 -0.015 0.000 2.505 97 A HA -0.186 4.137 4.320 0.006 0.000 0.271 97 A C -0.278 177.305 177.584 -0.002 0.000 1.112 97 A CA 0.416 52.450 52.037 -0.005 0.000 0.781 97 A CB 0.669 19.663 19.000 -0.010 0.000 1.059 97 A HN 0.204 8.270 8.150 -0.028 0.067 0.508 98 D N 5.537 125.939 120.400 0.003 0.000 2.319 98 D HA 0.022 4.661 4.640 -0.001 0.000 0.230 98 D C 0.423 176.724 176.300 0.002 0.000 1.094 98 D CA -0.191 53.811 54.000 0.002 0.000 0.856 98 D CB -0.094 40.709 40.800 0.005 0.000 0.915 98 D HN 0.287 8.662 8.370 0.008 0.000 0.517 99 G N -2.327 106.475 108.800 0.003 0.000 2.304 99 G HA2 -0.338 3.623 3.960 0.002 0.000 0.252 99 G HA3 -0.338 3.623 3.960 0.001 0.000 0.252 99 G C -0.138 174.765 174.900 0.005 0.000 1.014 99 G CA 1.186 46.288 45.100 0.003 0.000 0.619 99 G HN 0.292 8.485 8.290 0.003 0.099 0.525 100 D N 0.798 121.202 120.400 0.006 0.000 2.323 100 D HA 0.022 4.666 4.640 0.006 0.000 0.218 100 D C 0.338 176.644 176.300 0.011 0.000 0.973 100 D CA 0.709 54.714 54.000 0.007 0.000 0.890 100 D CB 0.539 41.343 40.800 0.006 0.000 1.011 100 D HN -0.100 8.149 8.370 0.006 0.124 0.499 101 G N -1.803 107.006 108.800 0.014 0.000 2.149 101 G HA2 -0.231 3.745 3.960 0.026 0.000 0.235 101 G HA3 -0.231 4.096 3.960 0.021 -0.354 0.235 101 G C -0.032 174.879 174.900 0.020 0.000 1.018 101 G CA 0.063 45.176 45.100 0.021 0.000 0.728 101 G HN -0.105 8.193 8.290 0.013 0.000 0.508 102 G N 0.000 108.809 108.800 0.016 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 102 G CA 0.000 45.108 45.100 0.013 0.000 0.502 102 G HN 0.000 8.273 8.290 0.014 0.026 0.925