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 1yyx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNWETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTIRA DATA SEQUENCE YNQKYG 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 1 A HA 0.000 4.336 4.320 0.027 0.000 0.244 1 A C 0.000 177.602 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 D N 0.320 120.736 120.400 0.027 0.000 2.376 2 D HA 0.080 4.737 4.640 0.029 0.000 0.281 2 D C 1.902 178.232 176.300 0.049 0.000 1.215 2 D CA -1.380 52.638 54.000 0.030 0.000 1.062 2 D CB 0.959 41.770 40.800 0.018 0.000 1.124 2 D HN -0.291 8.234 8.370 0.021 -0.142 0.550 3 L N 0.752 122.008 121.223 0.054 0.000 2.137 3 L HA -0.311 4.097 4.340 0.114 0.000 0.213 3 L C 1.284 178.225 176.870 0.119 0.000 1.085 3 L CA 3.106 58.003 54.840 0.095 0.000 0.760 3 L CB -0.975 41.133 42.059 0.083 0.000 0.893 3 L HN 0.157 8.411 8.230 0.040 0.000 0.434 4 E N -2.919 117.311 120.200 0.049 0.000 2.209 4 E HA -0.352 3.970 4.350 -0.047 0.000 0.196 4 E C 2.225 178.899 176.600 0.123 0.000 0.993 4 E CA 2.704 59.120 56.400 0.027 0.000 0.819 4 E CB -0.889 28.797 29.700 -0.023 0.000 0.745 4 E HN 0.249 8.601 8.360 0.023 0.022 0.477 5 D N -0.171 120.294 120.400 0.107 0.000 2.137 5 D HA -0.215 4.486 4.640 0.103 0.000 0.202 5 D C 1.679 178.063 176.300 0.140 0.000 0.970 5 D CA 2.955 57.020 54.000 0.107 0.000 0.837 5 D CB -0.095 40.745 40.800 0.067 0.000 0.981 5 D HN 0.300 8.565 8.370 0.082 0.154 0.475 6 N N 0.088 118.881 118.700 0.154 0.000 2.091 6 N HA -0.352 4.436 4.740 0.080 0.000 0.193 6 N C 1.879 177.482 175.510 0.155 0.000 1.021 6 N CA 2.757 55.887 53.050 0.134 0.000 0.862 6 N CB -0.221 38.353 38.487 0.144 0.000 1.018 6 N HN -0.779 7.689 8.380 0.147 0.000 0.429 7 W N -1.031 120.282 121.300 0.021 0.000 2.363 7 W HA -0.303 4.369 4.660 0.021 0.000 0.296 7 W C 2.168 178.693 176.519 0.010 0.000 1.212 7 W CA 4.576 61.932 57.345 0.017 0.000 1.260 7 W CB -0.184 29.285 29.460 0.016 0.000 1.131 7 W HN -0.452 8.008 8.180 0.478 0.006 0.530 8 E N -0.877 119.461 120.200 0.230 0.000 2.058 8 E HA -0.435 3.999 4.350 0.140 0.000 0.194 8 E C 2.264 178.904 176.600 0.067 0.000 0.997 8 E CA 3.432 59.910 56.400 0.130 0.000 0.801 8 E CB -0.442 29.317 29.700 0.098 0.000 0.746 8 E HN -0.452 7.926 8.360 0.249 0.132 0.450 9 T N 1.610 116.193 114.554 0.049 0.000 2.635 9 T HA -0.383 3.976 4.350 0.014 0.000 0.267 9 T C 2.403 177.094 174.700 -0.015 0.000 1.040 9 T CA 4.698 66.806 62.100 0.013 0.000 1.156 9 T CB -0.314 68.558 68.868 0.008 0.000 0.863 9 T HN -0.274 8.007 8.240 0.068 0.000 0.430 10 L N -0.777 120.419 121.223 -0.046 0.000 2.191 10 L HA -0.429 3.852 4.340 -0.098 0.000 0.212 10 L C 1.411 178.232 176.870 -0.081 0.000 1.103 10 L CA 3.360 58.134 54.840 -0.109 0.000 0.769 10 L CB -0.558 41.355 42.059 -0.244 0.000 0.908 10 L HN -0.359 7.850 8.230 -0.035 0.000 0.438 11 N N 0.071 118.759 118.700 -0.020 0.000 2.022 11 N HA -0.411 4.329 4.740 0.002 0.000 0.194 11 N C 1.807 177.317 175.510 0.001 0.000 1.057 11 N CA 3.670 56.728 53.050 0.014 0.000 0.849 11 N CB 0.033 38.565 38.487 0.074 0.000 1.044 11 N HN 0.117 8.246 8.380 0.012 0.259 0.424 12 D N -0.245 120.160 120.400 0.009 0.000 2.315 12 D HA -0.349 4.295 4.640 0.006 0.000 0.211 12 D C 2.335 178.628 176.300 -0.011 0.000 0.977 12 D CA 3.663 57.665 54.000 0.002 0.000 0.894 12 D CB -0.496 40.308 40.800 0.005 0.000 0.910 12 D HN -0.239 8.142 8.370 0.020 0.000 0.490 13 N N -0.240 118.445 118.700 -0.024 0.000 2.051 13 N HA -0.296 4.428 4.740 -0.027 0.000 0.192 13 N C 1.422 176.910 175.510 -0.036 0.000 1.049 13 N CA 3.597 56.627 53.050 -0.034 0.000 0.845 13 N CB 0.227 38.684 38.487 -0.051 0.000 1.031 13 N HN -0.860 7.331 8.380 -0.026 0.173 0.425 14 L N -1.124 120.071 121.223 -0.046 0.000 2.129 14 L HA -0.295 4.017 4.340 -0.047 0.000 0.212 14 L C 2.116 178.971 176.870 -0.025 0.000 1.087 14 L CA 2.880 57.695 54.840 -0.042 0.000 0.757 14 L CB -1.376 40.654 42.059 -0.048 0.000 0.896 14 L HN -0.518 7.678 8.230 -0.056 0.000 0.434 15 K N -0.150 120.241 120.400 -0.016 0.000 2.009 15 K HA -0.337 3.980 4.320 -0.005 0.000 0.210 15 K C 2.641 179.235 176.600 -0.010 0.000 1.049 15 K CA 3.616 59.898 56.287 -0.008 0.000 0.929 15 K CB -0.082 32.417 32.500 -0.001 0.000 0.714 15 K HN -0.438 7.709 8.250 -0.016 0.093 0.440 16 V N -1.349 118.558 119.914 -0.012 0.000 2.244 16 V HA -0.448 3.667 4.120 -0.008 0.000 0.244 16 V C 2.577 178.663 176.094 -0.014 0.000 1.042 16 V CA 4.055 66.349 62.300 -0.011 0.000 1.006 16 V CB 0.224 32.041 31.823 -0.012 0.000 0.641 16 V HN -0.459 7.723 8.190 -0.013 0.000 0.446 17 I N -1.953 118.605 120.570 -0.019 0.000 2.194 17 I HA -0.595 3.564 4.170 -0.018 0.000 0.246 17 I C 2.380 178.487 176.117 -0.018 0.000 1.093 17 I CA 3.545 64.833 61.300 -0.020 0.000 1.355 17 I CB -1.320 36.664 38.000 -0.027 0.000 1.046 17 I HN -0.560 7.637 8.210 -0.022 0.000 0.413 18 E N -2.099 118.091 120.200 -0.018 0.000 2.160 18 E HA -0.228 4.113 4.350 -0.015 0.000 0.195 18 E C 0.472 177.066 176.600 -0.010 0.000 0.991 18 E CA 2.326 58.718 56.400 -0.014 0.000 0.810 18 E CB 0.045 29.737 29.700 -0.012 0.000 0.742 18 E HN -0.244 8.104 8.360 -0.019 0.000 0.466 19 K N -3.511 116.883 120.400 -0.009 0.000 2.934 19 K HA 0.191 4.508 4.320 -0.006 0.000 0.210 19 K C -0.225 176.371 176.600 -0.007 0.000 1.122 19 K CA -1.298 54.985 56.287 -0.007 0.000 1.033 19 K CB -0.056 32.441 32.500 -0.005 0.000 0.779 19 K HN -0.343 7.744 8.250 -0.010 0.157 0.459 20 A N -0.323 122.491 122.820 -0.009 0.000 2.125 20 A HA -0.180 4.117 4.320 -0.009 0.018 0.219 20 A C 0.277 177.856 177.584 -0.007 0.000 1.156 20 A CA 2.252 54.284 52.037 -0.009 0.000 0.671 20 A CB 0.063 19.056 19.000 -0.011 0.000 0.794 20 A HN -0.544 7.450 8.150 -0.010 0.150 0.459 21 D N -7.573 112.823 120.400 -0.007 0.000 2.527 21 D HA -0.283 4.354 4.640 -0.005 0.000 0.160 21 D C -1.024 175.272 176.300 -0.006 0.000 1.646 21 D CA 2.369 56.366 54.000 -0.005 0.000 1.652 21 D CB -1.228 39.570 40.800 -0.005 0.000 1.337 21 D HN 0.584 8.901 8.370 -0.007 0.048 0.432 22 N N -2.256 116.440 118.700 -0.007 0.000 2.484 22 N HA 0.083 4.819 4.740 -0.006 0.000 0.269 22 N C -0.912 174.593 175.510 -0.008 0.000 1.237 22 N CA -0.621 52.425 53.050 -0.007 0.000 0.838 22 N CB 2.364 40.848 38.487 -0.006 0.000 1.593 22 N HN -0.237 7.967 8.380 -0.007 0.171 0.485 23 A N -0.629 122.186 122.820 -0.008 0.000 2.194 23 A HA -0.303 4.011 4.320 -0.010 0.000 0.220 23 A C 0.884 178.463 177.584 -0.009 0.000 1.162 23 A CA 2.691 54.722 52.037 -0.009 0.000 0.674 23 A CB -0.084 18.911 19.000 -0.009 0.000 0.789 23 A HN 0.596 8.742 8.150 -0.007 0.000 0.470 24 A N -1.756 121.059 122.820 -0.008 0.000 1.841 24 A HA -0.294 4.022 4.320 -0.007 0.000 0.214 24 A C 2.301 179.880 177.584 -0.008 0.000 1.195 24 A CA 2.700 54.733 52.037 -0.007 0.000 0.611 24 A CB -0.689 18.308 19.000 -0.006 0.000 0.835 24 A HN 0.026 8.095 8.150 -0.007 0.077 0.443 25 Q N -1.600 118.195 119.800 -0.008 0.000 2.437 25 Q HA -0.258 4.077 4.340 -0.008 0.000 0.210 25 Q C 2.296 178.290 176.000 -0.011 0.000 0.972 25 Q CA 2.899 58.697 55.803 -0.009 0.000 0.903 25 Q CB -0.484 28.249 28.738 -0.008 0.000 0.967 25 Q HN -0.333 7.933 8.270 -0.008 0.000 0.486 26 V N 1.455 121.362 119.914 -0.012 0.000 2.283 26 V HA -0.539 3.571 4.120 -0.017 0.000 0.243 26 V C 1.422 177.507 176.094 -0.016 0.000 1.039 26 V CA 4.550 66.841 62.300 -0.015 0.000 1.016 26 V CB -0.332 31.482 31.823 -0.015 0.000 0.650 26 V HN -0.515 7.498 8.190 -0.011 0.170 0.449 27 K N -0.526 119.866 120.400 -0.014 0.000 2.103 27 K HA -0.440 3.871 4.320 -0.015 0.000 0.207 27 K C 2.457 179.049 176.600 -0.014 0.000 1.048 27 K CA 3.736 60.015 56.287 -0.014 0.000 0.930 27 K CB -0.669 31.824 32.500 -0.011 0.000 0.716 27 K HN -0.819 7.423 8.250 -0.012 0.000 0.444 28 D N -0.649 119.743 120.400 -0.012 0.000 2.077 28 D HA -0.256 4.377 4.640 -0.011 0.000 0.193 28 D C 1.912 178.203 176.300 -0.014 0.000 0.989 28 D CA 3.075 57.068 54.000 -0.012 0.000 0.831 28 D CB -0.114 40.680 40.800 -0.010 0.000 0.979 28 D HN -0.781 7.489 8.370 -0.012 0.093 0.449 29 A N -0.047 122.763 122.820 -0.016 0.000 1.903 29 A HA -0.373 3.936 4.320 -0.019 0.000 0.219 29 A C 2.353 179.923 177.584 -0.025 0.000 1.191 29 A CA 3.224 55.249 52.037 -0.020 0.000 0.638 29 A CB -0.457 18.530 19.000 -0.022 0.000 0.823 29 A HN -0.463 7.678 8.150 -0.015 0.000 0.451 30 L N -3.094 118.114 121.223 -0.025 0.000 2.079 30 L HA -0.331 3.989 4.340 -0.034 0.000 0.210 30 L C 2.937 179.793 176.870 -0.024 0.000 1.081 30 L CA 2.866 57.689 54.840 -0.028 0.000 0.752 30 L CB -0.386 41.657 42.059 -0.027 0.000 0.896 30 L HN -0.053 8.164 8.230 -0.023 0.000 0.433 31 T N 0.004 114.546 114.554 -0.019 0.000 2.833 31 T HA -0.401 3.940 4.350 -0.015 0.000 0.269 31 T C 1.583 176.273 174.700 -0.017 0.000 1.054 31 T CA 4.800 66.890 62.100 -0.016 0.000 1.135 31 T CB -0.285 68.575 68.868 -0.013 0.000 0.869 31 T HN 0.014 8.134 8.240 -0.018 0.109 0.466 32 K N 1.225 121.614 120.400 -0.018 0.000 2.062 32 K HA -0.169 4.141 4.320 -0.015 0.000 0.205 32 K C 2.084 178.670 176.600 -0.024 0.000 1.051 32 K CA 2.034 58.310 56.287 -0.018 0.000 0.941 32 K CB -0.675 31.814 32.500 -0.017 0.000 0.719 32 K HN -0.448 7.650 8.250 -0.019 0.141 0.440 33 M N 0.459 120.041 119.600 -0.030 0.000 2.144 33 M HA -0.524 3.930 4.480 -0.043 0.000 0.260 33 M C 2.003 178.287 176.300 -0.027 0.000 1.067 33 M CA 4.805 60.083 55.300 -0.037 0.000 1.095 33 M CB -0.396 32.176 32.600 -0.046 0.000 1.365 33 M HN 0.177 8.436 8.290 -0.030 0.013 0.406 34 R N -1.825 118.662 120.500 -0.022 0.000 2.096 34 R HA -0.477 3.855 4.340 -0.013 0.000 0.240 34 R C 1.950 178.239 176.300 -0.018 0.000 1.139 34 R CA 4.242 60.332 56.100 -0.017 0.000 0.952 34 R CB -0.846 29.445 30.300 -0.014 0.000 0.854 34 R HN -0.106 8.059 8.270 -0.023 0.092 0.436 35 A N -1.989 120.820 122.820 -0.019 0.000 1.855 35 A HA -0.108 4.200 4.320 -0.020 0.000 0.215 35 A C 2.052 179.621 177.584 -0.025 0.000 1.191 35 A CA 2.727 54.752 52.037 -0.020 0.000 0.613 35 A CB -0.886 18.105 19.000 -0.015 0.000 0.829 35 A HN -0.663 7.395 8.150 -0.018 0.081 0.442 36 A N -2.694 120.111 122.820 -0.025 0.000 2.070 36 A HA -0.242 4.063 4.320 -0.025 0.000 0.220 36 A C 1.899 179.463 177.584 -0.033 0.000 1.159 36 A CA 2.306 54.325 52.037 -0.030 0.000 0.656 36 A CB -0.609 18.370 19.000 -0.036 0.000 0.800 36 A HN 0.520 8.542 8.150 -0.024 0.114 0.453 37 A N -0.022 122.783 122.820 -0.024 0.000 1.821 37 A HA -0.229 4.121 4.320 0.050 0.000 0.215 37 A C 2.028 179.574 177.584 -0.064 0.000 1.214 37 A CA 2.683 54.723 52.037 0.006 0.000 0.608 37 A CB -0.678 18.333 19.000 0.020 0.000 0.862 37 A HN 0.584 8.460 8.150 -0.024 0.259 0.448 38 L N -3.184 117.995 121.223 -0.073 0.000 2.265 38 L HA -0.423 3.788 4.340 -0.215 0.000 0.215 38 L C 1.885 178.659 176.870 -0.160 0.000 1.117 38 L CA 2.645 57.402 54.840 -0.138 0.000 0.782 38 L CB -0.622 41.394 42.059 -0.071 0.000 0.914 38 L HN -0.623 7.584 8.230 -0.039 0.000 0.441 39 D N -0.869 119.468 120.400 -0.104 0.000 2.144 39 D HA -0.302 4.298 4.640 -0.066 0.000 0.199 39 D C 2.006 178.237 176.300 -0.115 0.000 0.984 39 D CA 3.515 57.467 54.000 -0.080 0.000 0.834 39 D CB 0.234 41.010 40.800 -0.041 0.000 0.955 39 D HN -0.400 7.890 8.370 -0.077 0.034 0.465 40 A N -0.765 121.959 122.820 -0.160 0.000 2.019 40 A HA -0.211 4.197 4.320 -0.053 -0.119 0.219 40 A C 2.640 179.961 177.584 -0.438 0.000 1.164 40 A CA 2.395 54.318 52.037 -0.190 0.000 0.644 40 A CB -0.888 18.068 19.000 -0.075 0.000 0.805 40 A HN -0.254 7.707 8.150 -0.139 0.106 0.449 41 Q N -2.399 117.031 119.800 -0.616 0.000 2.133 41 Q HA -0.244 3.559 4.340 -0.895 0.000 0.208 41 Q C 0.862 176.789 176.000 -0.122 0.000 0.991 41 Q CA 2.444 57.935 55.803 -0.519 0.000 0.867 41 Q CB -0.446 28.114 28.738 -0.296 0.000 0.911 41 Q HN -0.304 7.470 8.270 -0.507 0.192 0.417 42 K N -3.990 116.356 120.400 -0.090 0.000 2.593 42 K HA 0.141 4.473 4.320 0.020 0.000 0.208 42 K C -1.287 175.317 176.600 0.006 0.000 1.051 42 K CA -0.531 55.750 56.287 -0.011 0.000 1.111 42 K CB 0.672 33.165 32.500 -0.011 0.000 0.849 42 K HN -0.520 7.543 8.250 -0.130 0.109 0.479 43 A N -0.298 122.529 122.820 0.011 0.000 3.208 43 A HA 0.170 4.532 4.320 0.069 0.000 0.252 43 A C -2.001 175.656 177.584 0.121 0.000 1.225 43 A CA 0.587 52.660 52.037 0.060 0.000 0.980 43 A CB 0.961 19.987 19.000 0.044 0.000 1.414 43 A HN 0.273 8.180 8.150 -0.027 0.227 0.721 44 T N 0.873 115.536 114.554 0.183 0.000 2.908 44 T HA 0.422 4.968 4.350 0.325 0.000 0.290 44 T C -1.111 173.766 174.700 0.294 0.000 1.034 44 T CA -3.148 59.141 62.100 0.314 0.000 1.010 44 T CB 1.929 71.098 68.868 0.501 0.000 1.068 44 T HN -0.514 7.821 8.240 0.159 0.000 0.481 45 P HA -0.174 4.369 4.420 0.205 0.000 0.222 45 P C -1.697 175.712 177.300 0.181 0.000 1.155 45 P CA 3.382 66.634 63.100 0.253 0.000 0.890 45 P CB -1.259 30.615 31.700 0.291 0.000 0.790 46 P HA 0.201 4.682 4.420 0.103 0.000 0.267 46 P C -1.115 176.227 177.300 0.071 0.000 1.289 46 P CA -0.877 62.303 63.100 0.133 0.000 0.866 46 P CB 0.048 31.854 31.700 0.177 0.000 1.309 47 K N -5.773 114.687 120.400 0.100 0.000 2.927 47 K HA -0.521 3.856 4.320 0.081 -0.009 0.265 47 K C -0.093 176.485 176.600 -0.037 0.000 1.037 47 K CA 1.021 57.339 56.287 0.051 0.000 0.783 47 K CB -2.450 30.071 32.500 0.035 0.000 1.211 47 K HN 0.459 8.584 8.250 0.159 0.221 0.470 48 L N -6.413 114.727 121.223 -0.137 0.000 3.533 48 L HA -0.525 3.512 4.340 -0.505 0.000 0.053 48 L C -0.263 176.491 176.870 -0.194 0.000 4.304 48 L CA 2.849 57.460 54.840 -0.382 0.000 0.731 48 L CB -1.017 40.679 42.059 -0.605 0.000 3.468 48 L HN -0.183 7.935 8.230 -0.060 0.076 0.716 49 E N 1.321 121.446 120.200 -0.126 0.000 2.271 49 E HA -0.148 4.156 4.350 -0.076 0.000 0.255 49 E C -0.297 176.276 176.600 -0.045 0.000 1.177 49 E CA 0.793 57.151 56.400 -0.070 0.000 0.946 49 E CB -0.387 29.289 29.700 -0.040 0.000 1.009 49 E HN -0.250 8.042 8.360 -0.115 -0.000 0.451 50 D N 3.684 124.058 120.400 -0.043 0.000 2.339 50 D HA -0.084 4.547 4.640 -0.015 0.000 0.217 50 D C -0.339 175.952 176.300 -0.016 0.000 1.050 50 D CA 1.188 55.174 54.000 -0.023 0.000 0.856 50 D CB 0.491 41.279 40.800 -0.021 0.000 0.922 50 D HN 0.236 8.574 8.370 -0.054 0.000 0.518 51 K N -3.991 116.398 120.400 -0.019 0.000 3.114 51 K HA 0.075 4.389 4.320 -0.009 0.000 0.265 51 K C -1.506 175.086 176.600 -0.013 0.000 2.535 51 K CA 0.077 56.356 56.287 -0.013 0.000 1.519 51 K CB 0.298 32.791 32.500 -0.012 0.000 2.789 51 K HN -0.045 8.119 8.250 -0.026 0.071 0.450 52 S N 0.023 115.714 115.700 -0.016 0.000 2.754 52 S HA 0.248 4.710 4.470 -0.014 0.000 0.145 52 S C -2.093 172.498 174.600 -0.015 0.000 0.915 52 S CA -0.428 57.764 58.200 -0.014 0.000 0.981 52 S CB 0.337 63.531 63.200 -0.009 0.000 1.697 52 S HN -0.137 8.162 8.310 -0.018 0.000 0.543 53 P HA -0.111 4.297 4.420 -0.020 0.000 0.210 53 P C -0.740 176.552 177.300 -0.013 0.000 1.185 53 P CA 1.617 64.704 63.100 -0.022 0.000 0.924 53 P CB 0.443 32.123 31.700 -0.034 0.000 0.786 54 D N -8.199 112.195 120.400 -0.011 0.000 2.829 54 D HA 0.076 4.714 4.640 -0.004 0.000 0.250 54 D C -0.436 175.863 176.300 -0.000 0.000 1.304 54 D CA 0.465 54.463 54.000 -0.004 0.000 1.197 54 D CB 2.338 43.139 40.800 0.000 0.000 1.501 54 D HN -0.063 8.299 8.370 -0.014 0.000 0.424 55 S N -2.203 113.498 115.700 0.002 0.000 1.256 55 S HA -0.087 4.386 4.470 0.005 0.000 0.252 55 S C -1.244 173.365 174.600 0.016 0.000 0.624 55 S CA 1.714 59.918 58.200 0.007 0.000 1.010 55 S CB -2.639 60.563 63.200 0.004 0.000 1.002 55 S HN -0.192 8.119 8.310 0.001 0.000 0.487 56 P HA 0.110 4.542 4.420 0.022 0.000 0.219 56 P C 0.686 178.006 177.300 0.034 0.000 1.154 56 P CA 1.138 64.250 63.100 0.021 0.000 0.826 56 P CB -0.113 31.596 31.700 0.014 0.000 0.795 57 E N -2.743 117.477 120.200 0.034 0.000 2.501 57 E HA -0.273 4.290 4.350 0.052 -0.182 0.203 57 E C 1.261 177.915 176.600 0.090 0.000 1.072 57 E CA 1.529 57.960 56.400 0.053 0.000 0.885 57 E CB -0.820 28.904 29.700 0.039 0.000 0.813 57 E HN 0.382 8.756 8.360 0.023 0.000 0.556 58 M N 0.465 120.113 119.600 0.080 0.000 2.064 58 M HA -0.306 4.256 4.480 0.137 0.000 0.260 58 M C 1.944 178.349 176.300 0.175 0.000 1.073 58 M CA 3.773 59.145 55.300 0.121 0.000 1.124 58 M CB 0.065 32.708 32.600 0.073 0.000 1.326 58 M HN -0.750 7.447 8.290 0.054 0.125 0.410 59 K N -0.740 119.728 120.400 0.113 0.000 2.113 59 K HA -0.401 3.982 4.320 0.104 0.000 0.208 59 K C 2.261 178.943 176.600 0.136 0.000 1.047 59 K CA 3.390 59.739 56.287 0.104 0.000 0.928 59 K CB -0.470 32.066 32.500 0.060 0.000 0.716 59 K HN -0.364 7.934 8.250 0.080 0.000 0.446 60 D N -1.137 119.344 120.400 0.135 0.000 2.149 60 D HA -0.280 4.423 4.640 0.105 0.000 0.198 60 D C 2.319 178.777 176.300 0.263 0.000 0.990 60 D CA 3.774 57.865 54.000 0.151 0.000 0.839 60 D CB -0.298 40.568 40.800 0.110 0.000 0.948 60 D HN -0.444 7.903 8.370 0.113 0.091 0.460 61 F N 0.733 120.760 119.950 0.128 0.000 2.202 61 F HA -0.336 4.300 4.527 0.181 0.000 0.301 61 F C 1.084 177.033 175.800 0.250 0.000 1.082 61 F CA 2.485 60.593 58.000 0.180 0.000 1.313 61 F CB 0.102 39.195 39.000 0.154 0.000 1.024 61 F HN -0.017 8.373 8.300 0.358 0.126 0.495 62 R N -1.221 119.354 120.500 0.125 0.000 2.117 62 R HA -0.521 3.795 4.340 -0.039 0.000 0.243 62 R C 1.700 178.056 176.300 0.093 0.000 1.143 62 R CA 3.443 59.569 56.100 0.043 0.000 0.968 62 R CB -0.526 29.814 30.300 0.066 0.000 0.863 62 R HN 0.019 8.269 8.270 0.215 0.149 0.444 63 H N -0.996 118.090 119.070 0.026 0.000 2.353 63 H HA -0.244 4.328 4.556 0.026 0.000 0.298 63 H C 2.096 177.432 175.328 0.012 0.000 1.103 63 H CA 3.631 59.695 56.048 0.028 0.000 1.293 63 H CB -0.455 29.333 29.762 0.043 0.000 1.372 63 H HN 0.324 8.597 8.280 0.244 0.153 0.501 64 G N -2.016 106.776 108.800 -0.014 0.000 2.404 64 G HA2 -0.327 3.581 3.960 -0.087 0.000 0.215 64 G HA3 -0.327 3.602 3.960 -0.052 0.000 0.215 64 G C 1.152 175.977 174.900 -0.125 0.000 1.174 64 G CA 1.666 46.718 45.100 -0.080 0.000 0.780 64 G HN -0.307 7.914 8.290 0.058 0.104 0.537 65 F N 1.191 120.953 119.950 -0.312 0.000 2.234 65 F HA -0.295 4.111 4.527 -0.202 0.000 0.299 65 F C 1.473 177.179 175.800 -0.157 0.000 1.087 65 F CA 3.771 61.625 58.000 -0.243 0.000 1.340 65 F CB 0.279 39.101 39.000 -0.297 0.000 1.031 65 F HN -0.396 7.843 8.300 -0.102 0.000 0.500 66 D N -0.163 120.267 120.400 0.050 0.000 2.149 66 D HA -0.322 4.343 4.640 0.042 0.000 0.198 66 D C 2.492 178.761 176.300 -0.052 0.000 0.990 66 D CA 3.857 57.863 54.000 0.010 0.000 0.839 66 D CB -0.054 40.758 40.800 0.021 0.000 0.948 66 D HN 0.965 9.131 8.370 0.048 0.233 0.460 67 I N -1.499 119.003 120.570 -0.112 0.000 2.094 67 I HA -0.475 3.635 4.170 -0.101 0.000 0.234 67 I C 1.898 177.961 176.117 -0.091 0.000 1.063 67 I CA 2.855 64.090 61.300 -0.108 0.000 1.328 67 I CB -0.216 37.716 38.000 -0.114 0.000 1.058 67 I HN -0.823 7.191 8.210 -0.140 0.112 0.400 68 L N -1.804 119.343 121.223 -0.127 0.000 2.013 68 L HA -0.157 4.088 4.340 -0.157 0.000 0.212 68 L C 2.381 179.169 176.870 -0.137 0.000 1.073 68 L CA 3.125 57.854 54.840 -0.185 0.000 0.753 68 L CB -0.791 41.049 42.059 -0.365 0.000 0.890 68 L HN -0.788 7.360 8.230 -0.137 0.000 0.432 69 V N -2.620 117.243 119.914 -0.084 0.000 2.913 69 V HA -0.367 3.727 4.120 -0.042 0.000 0.260 69 V C 2.254 178.328 176.094 -0.032 0.000 1.098 69 V CA 3.174 65.458 62.300 -0.027 0.000 1.121 69 V CB -1.385 30.470 31.823 0.054 0.000 0.714 69 V HN 0.669 8.698 8.190 -0.077 0.115 0.487 70 G N -0.808 107.968 108.800 -0.039 0.000 2.404 70 G HA2 -0.255 3.830 3.960 -0.020 0.000 0.215 70 G HA3 -0.255 3.733 3.960 -0.033 -0.048 0.215 70 G C 0.811 175.689 174.900 -0.036 0.000 1.174 70 G CA 1.934 47.015 45.100 -0.031 0.000 0.780 70 G HN -0.020 8.050 8.290 -0.051 0.189 0.537 71 Q N 0.290 120.061 119.800 -0.048 0.000 2.297 71 Q HA -0.245 4.074 4.340 -0.036 0.000 0.204 71 Q C 2.191 178.160 176.000 -0.050 0.000 0.962 71 Q CA 2.220 57.995 55.803 -0.046 0.000 0.879 71 Q CB -0.606 28.101 28.738 -0.052 0.000 0.947 71 Q HN -0.714 7.521 8.270 -0.058 0.000 0.462 72 I N 1.593 122.128 120.570 -0.059 0.000 2.090 72 I HA -0.569 3.562 4.170 -0.064 0.000 0.236 72 I C 1.925 178.017 176.117 -0.042 0.000 1.064 72 I CA 3.767 65.032 61.300 -0.058 0.000 1.324 72 I CB -0.063 37.899 38.000 -0.064 0.000 1.044 72 I HN -0.815 7.236 8.210 -0.064 0.120 0.399 73 D N -0.961 119.419 120.400 -0.033 0.000 2.182 73 D HA -0.440 4.185 4.640 -0.025 0.000 0.201 73 D C 1.906 178.192 176.300 -0.023 0.000 0.986 73 D CA 3.244 57.230 54.000 -0.025 0.000 0.847 73 D CB -0.871 39.918 40.800 -0.018 0.000 0.942 73 D HN -0.525 7.825 8.370 -0.033 0.000 0.467 74 D N -0.270 120.116 120.400 -0.024 0.000 2.263 74 D HA -0.324 4.306 4.640 -0.017 0.000 0.208 74 D C 1.492 177.779 176.300 -0.022 0.000 0.971 74 D CA 2.419 56.406 54.000 -0.021 0.000 0.867 74 D CB -0.351 40.436 40.800 -0.022 0.000 0.929 74 D HN -0.528 7.721 8.370 -0.028 0.104 0.492 75 A N -0.570 122.233 122.820 -0.027 0.000 1.968 75 A HA -0.142 4.163 4.320 -0.025 0.000 0.217 75 A C 1.755 179.326 177.584 -0.023 0.000 1.169 75 A CA 2.959 54.980 52.037 -0.027 0.000 0.638 75 A CB -0.654 18.325 19.000 -0.034 0.000 0.812 75 A HN 0.375 8.321 8.150 -0.031 0.185 0.446 76 L N -1.139 120.071 121.223 -0.022 0.000 2.079 76 L HA -0.464 3.865 4.340 -0.019 0.000 0.210 76 L C 1.721 178.581 176.870 -0.015 0.000 1.081 76 L CA 3.121 57.950 54.840 -0.018 0.000 0.752 76 L CB -0.335 41.713 42.059 -0.018 0.000 0.896 76 L HN -0.516 7.558 8.230 -0.025 0.140 0.433 77 K N -1.097 119.294 120.400 -0.015 0.000 2.026 77 K HA -0.284 4.204 4.320 -0.010 -0.174 0.208 77 K C 2.688 179.281 176.600 -0.012 0.000 1.048 77 K CA 3.009 59.288 56.287 -0.012 0.000 0.929 77 K CB -0.065 32.428 32.500 -0.012 0.000 0.713 77 K HN -0.396 7.731 8.250 -0.016 0.113 0.439 78 L N -1.038 120.177 121.223 -0.014 0.000 1.976 78 L HA -0.346 3.987 4.340 -0.011 0.000 0.209 78 L C 2.364 179.226 176.870 -0.012 0.000 1.071 78 L CA 3.456 58.288 54.840 -0.013 0.000 0.746 78 L CB -0.266 41.784 42.059 -0.015 0.000 0.890 78 L HN -0.299 7.845 8.230 -0.015 0.077 0.432 79 A N -1.675 121.136 122.820 -0.014 0.000 1.958 79 A HA -0.451 3.937 4.320 -0.013 -0.076 0.221 79 A C 2.287 179.865 177.584 -0.011 0.000 1.178 79 A CA 3.211 55.240 52.037 -0.013 0.000 0.642 79 A CB -1.157 17.835 19.000 -0.014 0.000 0.816 79 A HN 0.728 8.761 8.150 -0.016 0.107 0.453 80 N N -3.804 114.890 118.700 -0.010 0.000 2.289 80 N HA -0.264 4.472 4.740 -0.008 0.000 0.184 80 N C 1.084 176.589 175.510 -0.008 0.000 1.016 80 N CA 2.160 55.205 53.050 -0.008 0.000 0.872 80 N CB 0.000 38.482 38.487 -0.008 0.000 0.973 80 N HN -0.440 7.832 8.380 -0.011 0.102 0.433 81 E N -0.924 119.271 120.200 -0.008 0.000 2.489 81 E HA -0.027 4.319 4.350 -0.006 0.000 0.193 81 E C 0.157 176.753 176.600 -0.007 0.000 1.057 81 E CA -0.560 55.836 56.400 -0.007 0.000 0.866 81 E CB 0.260 29.956 29.700 -0.007 0.000 0.916 81 E HN 0.040 8.218 8.360 -0.009 0.176 0.500 82 G N -0.226 108.570 108.800 -0.008 0.000 2.255 82 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.239 82 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.239 82 G C -0.377 174.518 174.900 -0.009 0.000 1.083 82 G CA -0.076 45.019 45.100 -0.008 0.000 0.826 82 G HN -0.040 8.010 8.290 -0.008 0.235 0.493 83 K N 0.406 120.800 120.400 -0.010 0.000 2.559 83 K HA 0.296 4.610 4.320 -0.010 0.000 0.236 83 K C -0.257 176.336 176.600 -0.012 0.000 1.185 83 K CA -2.584 53.696 56.287 -0.011 0.000 1.157 83 K CB -1.803 30.690 32.500 -0.013 0.000 1.782 83 K HN -0.519 7.724 8.250 -0.010 0.000 0.419 84 V N 1.873 121.780 119.914 -0.011 0.000 2.237 84 V HA -0.541 3.572 4.120 -0.012 0.000 0.245 84 V C 0.750 176.836 176.094 -0.012 0.000 1.046 84 V CA 4.739 67.033 62.300 -0.011 0.000 1.007 84 V CB -0.044 31.773 31.823 -0.009 0.000 0.638 84 V HN -0.573 7.560 8.190 -0.010 0.052 0.445 85 K N -1.722 118.671 120.400 -0.011 0.000 2.031 85 K HA -0.294 4.019 4.320 -0.012 0.000 0.205 85 K C 1.848 178.440 176.600 -0.014 0.000 1.049 85 K CA 3.374 59.654 56.287 -0.012 0.000 0.939 85 K CB -0.815 31.679 32.500 -0.010 0.000 0.717 85 K HN 0.291 8.535 8.250 -0.010 0.000 0.438 86 E N 0.289 120.481 120.200 -0.014 0.000 2.058 86 E HA -0.301 4.040 4.350 -0.015 0.000 0.194 86 E C 1.997 178.586 176.600 -0.019 0.000 0.997 86 E CA 2.842 59.233 56.400 -0.015 0.000 0.801 86 E CB -0.600 29.091 29.700 -0.014 0.000 0.746 86 E HN -0.163 8.190 8.360 -0.012 0.000 0.450 87 A N -1.059 121.750 122.820 -0.019 0.000 1.933 87 A HA -0.382 3.923 4.320 -0.025 0.000 0.218 87 A C 2.037 179.606 177.584 -0.026 0.000 1.175 87 A CA 3.158 55.181 52.037 -0.023 0.000 0.628 87 A CB -0.701 18.287 19.000 -0.021 0.000 0.814 87 A HN 0.197 8.213 8.150 -0.017 0.124 0.444 88 Q N -1.309 118.477 119.800 -0.023 0.000 2.084 88 Q HA -0.487 3.837 4.340 -0.027 0.000 0.202 88 Q C 2.210 178.194 176.000 -0.027 0.000 0.978 88 Q CA 3.148 58.936 55.803 -0.024 0.000 0.844 88 Q CB -0.047 28.680 28.738 -0.019 0.000 0.898 88 Q HN -0.441 7.732 8.270 -0.020 0.085 0.426 89 A N -0.763 122.042 122.820 -0.024 0.000 1.902 89 A HA -0.292 4.014 4.320 -0.024 0.000 0.217 89 A C 1.754 179.318 177.584 -0.033 0.000 1.181 89 A CA 2.698 54.720 52.037 -0.025 0.000 0.623 89 A CB -0.561 18.427 19.000 -0.021 0.000 0.818 89 A HN 0.224 8.177 8.150 -0.021 0.184 0.443 90 A N -3.993 118.807 122.820 -0.035 0.000 2.070 90 A HA -0.254 4.039 4.320 -0.045 0.000 0.220 90 A C 1.402 178.952 177.584 -0.056 0.000 1.159 90 A CA 2.357 54.367 52.037 -0.044 0.000 0.656 90 A CB -0.699 18.276 19.000 -0.042 0.000 0.800 90 A HN 0.015 8.067 8.150 -0.031 0.080 0.453 91 A N -1.278 121.511 122.820 -0.051 0.000 1.855 91 A HA -0.362 3.916 4.320 -0.070 0.000 0.215 91 A C 1.748 179.291 177.584 -0.068 0.000 1.191 91 A CA 2.970 54.971 52.037 -0.061 0.000 0.613 91 A CB -0.657 18.314 19.000 -0.048 0.000 0.829 91 A HN -0.145 7.784 8.150 -0.042 0.196 0.442 92 E N -2.700 117.468 120.200 -0.054 0.000 2.401 92 E HA -0.345 3.973 4.350 -0.054 0.000 0.199 92 E C 2.070 178.630 176.600 -0.067 0.000 1.023 92 E CA 2.639 59.008 56.400 -0.052 0.000 0.859 92 E CB -0.499 29.181 29.700 -0.035 0.000 0.780 92 E HN -0.170 8.163 8.360 -0.044 0.000 0.523 93 Q N -0.128 119.627 119.800 -0.075 0.000 2.123 93 Q HA -0.206 4.087 4.340 -0.078 0.000 0.199 93 Q C 1.932 177.848 176.000 -0.141 0.000 0.966 93 Q CA 2.743 58.492 55.803 -0.091 0.000 0.845 93 Q CB -0.942 27.748 28.738 -0.079 0.000 0.907 93 Q HN -0.588 7.439 8.270 -0.069 0.202 0.439 94 L N 0.713 121.847 121.223 -0.149 0.000 2.056 94 L HA -0.233 3.956 4.340 -0.252 0.000 0.207 94 L C 1.546 178.285 176.870 -0.219 0.000 1.078 94 L CA 2.845 57.562 54.840 -0.205 0.000 0.749 94 L CB -0.398 41.553 42.059 -0.179 0.000 0.901 94 L HN -0.440 7.621 8.230 -0.121 0.097 0.433 95 K N -1.669 118.634 120.400 -0.161 0.000 1.978 95 K HA -0.398 3.816 4.320 -0.177 0.000 0.214 95 K C 2.436 178.965 176.600 -0.118 0.000 1.049 95 K CA 3.893 60.098 56.287 -0.136 0.000 0.939 95 K CB -0.221 32.234 32.500 -0.075 0.000 0.721 95 K HN -0.503 7.668 8.250 -0.131 0.000 0.441 96 T N 0.683 115.182 114.554 -0.092 0.000 2.915 96 T HA -0.282 4.048 4.350 -0.033 0.000 0.269 96 T C 2.027 176.654 174.700 -0.122 0.000 1.071 96 T CA 4.293 66.353 62.100 -0.067 0.000 1.132 96 T CB -0.672 68.172 68.868 -0.039 0.000 0.878 96 T HN -0.362 7.827 8.240 -0.084 0.000 0.479 97 T N 5.002 119.421 114.554 -0.226 0.000 2.597 97 T HA -0.468 3.651 4.350 -0.385 0.000 0.267 97 T C 1.672 176.046 174.700 -0.543 0.000 1.053 97 T CA 5.504 67.330 62.100 -0.456 0.000 1.165 97 T CB -0.324 68.200 68.868 -0.573 0.000 0.863 97 T HN -0.053 7.845 8.240 -0.209 0.217 0.427 98 I N 0.591 120.910 120.570 -0.418 0.000 2.099 98 I HA -0.486 3.450 4.170 -0.390 0.000 0.239 98 I C 2.155 178.239 176.117 -0.055 0.000 1.066 98 I CA 4.453 65.588 61.300 -0.274 0.000 1.324 98 I CB -0.240 37.638 38.000 -0.202 0.000 1.037 98 I HN -0.645 7.338 8.210 -0.379 0.000 0.401 99 R N -0.069 120.431 120.500 -0.001 0.000 2.083 99 R HA -0.353 4.108 4.340 0.098 -0.063 0.237 99 R C 2.600 178.946 176.300 0.078 0.000 1.137 99 R CA 3.179 59.317 56.100 0.065 0.000 0.951 99 R CB -0.457 29.878 30.300 0.060 0.000 0.851 99 R HN -0.667 7.583 8.270 -0.033 0.000 0.434 100 A N -0.107 122.756 122.820 0.072 0.000 1.933 100 A HA -0.171 4.207 4.320 0.096 0.000 0.218 100 A C 1.887 179.612 177.584 0.235 0.000 1.175 100 A CA 2.619 54.735 52.037 0.132 0.000 0.628 100 A CB -0.807 18.273 19.000 0.133 0.000 0.814 100 A HN 0.694 8.727 8.150 0.021 0.130 0.444 101 Y N -4.395 115.876 120.300 -0.048 0.000 2.680 101 Y HA -0.150 4.410 4.550 0.016 0.000 0.303 101 Y C -1.351 174.561 175.900 0.020 0.000 1.166 101 Y CA 0.189 58.261 58.100 -0.047 0.000 1.344 101 Y CB -0.579 37.725 38.460 -0.260 0.000 1.002 101 Y HN -0.409 7.935 8.280 0.272 0.099 0.537 102 N N -1.759 117.044 118.700 0.171 0.000 3.251 102 N HA -0.356 4.483 4.740 0.106 -0.035 0.258 102 N C -1.532 174.056 175.510 0.130 0.000 1.076 102 N CA 0.155 53.284 53.050 0.132 0.000 0.671 102 N CB -1.044 37.528 38.487 0.140 0.000 1.089 102 N HN -0.188 8.042 8.380 0.162 0.248 0.583 103 Q N -3.610 116.261 119.800 0.118 0.000 2.439 103 Q HA -0.545 3.906 4.340 0.177 -0.005 0.325 103 Q C -0.277 175.801 176.000 0.130 0.000 1.372 103 Q CA 1.644 57.534 55.803 0.145 0.000 0.909 103 Q CB -1.439 27.374 28.738 0.125 0.000 1.167 103 Q HN -0.255 7.971 8.270 0.109 0.109 0.418 104 K N -0.693 119.724 120.400 0.029 0.000 6.935 104 K HA -0.450 3.665 4.320 -0.342 0.000 0.336 104 K C -1.352 175.110 176.600 -0.230 0.000 0.625 104 K CA 2.358 58.528 56.287 -0.195 0.000 1.145 104 K CB -1.188 31.255 32.500 -0.095 0.000 0.792 104 K HN 0.941 9.047 8.250 0.032 0.163 0.936 105 Y N -1.956 118.480 120.300 0.228 0.000 2.863 105 Y HA 0.128 4.770 4.550 0.153 0.000 0.254 105 Y C -0.202 175.780 175.900 0.137 0.000 1.124 105 Y CA -1.099 57.112 58.100 0.185 0.000 1.203 105 Y CB 1.699 40.299 38.460 0.233 0.000 1.269 105 Y HN -0.331 8.064 8.280 0.190 0.000 0.586 106 G N 0.000 108.951 108.800 0.251 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 4.046 3.960 0.144 0.000 0.244 106 G CA 0.000 45.200 45.100 0.166 0.000 0.502 106 G HN 0.000 8.427 8.290 0.228 0.000 0.925