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 2krd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 1.872 122.292 120.400 0.032 0.000 2.722 2 D HA 0.208 4.897 4.640 0.081 0.000 0.239 2 D C -0.229 176.097 176.300 0.043 0.000 1.249 2 D CA -0.159 53.888 54.000 0.079 0.000 0.830 2 D CB 0.723 41.604 40.800 0.135 0.000 1.025 2 D HN 0.088 8.475 8.370 0.028 0.000 0.486 3 D N 0.644 121.032 120.400 -0.020 0.000 2.310 3 D HA -0.146 4.482 4.640 -0.020 0.000 0.212 3 D C 1.481 177.718 176.300 -0.106 0.000 0.965 3 D CA 2.097 56.071 54.000 -0.044 0.000 0.879 3 D CB -0.477 40.297 40.800 -0.043 0.000 0.921 3 D HN 0.514 8.776 8.370 -0.021 0.096 0.510 4 I N -5.033 115.408 120.570 -0.216 0.000 2.493 4 I HA -0.252 3.766 4.170 -0.252 0.000 0.254 4 I C 0.560 176.383 176.117 -0.489 0.000 1.160 4 I CA 2.684 63.753 61.300 -0.386 0.000 1.445 4 I CB -0.372 37.303 38.000 -0.542 0.000 1.086 4 I HN -0.318 7.726 8.210 -0.192 0.051 0.433 5 Y N -2.739 117.539 120.300 -0.037 0.000 2.441 5 Y HA -0.039 4.484 4.550 -0.046 0.000 0.288 5 Y C 1.703 177.566 175.900 -0.063 0.000 1.118 5 Y CA 1.381 59.452 58.100 -0.049 0.000 1.215 5 Y CB 0.270 38.699 38.460 -0.051 0.000 1.118 5 Y HN -0.908 7.218 8.280 -0.207 0.030 0.547 6 K N 0.712 121.157 120.400 0.074 0.000 2.026 6 K HA -0.428 3.890 4.320 -0.002 0.000 0.208 6 K C 2.042 178.628 176.600 -0.023 0.000 1.048 6 K CA 3.098 59.390 56.287 0.009 0.000 0.929 6 K CB -0.000 32.501 32.500 0.002 0.000 0.713 6 K HN -0.561 7.737 8.250 0.079 0.000 0.439 7 A N -2.265 120.533 122.820 -0.036 0.000 1.933 7 A HA -0.166 4.132 4.320 -0.037 0.000 0.218 7 A C 2.233 179.794 177.584 -0.039 0.000 1.175 7 A CA 2.644 54.655 52.037 -0.043 0.000 0.628 7 A CB -0.663 18.304 19.000 -0.055 0.000 0.814 7 A HN 0.177 8.177 8.150 -0.045 0.124 0.444 8 A N -1.326 121.473 122.820 -0.035 0.000 1.933 8 A HA -0.215 4.090 4.320 -0.026 0.000 0.218 8 A C 2.193 179.764 177.584 -0.021 0.000 1.175 8 A CA 2.477 54.502 52.037 -0.021 0.000 0.628 8 A CB -0.942 18.059 19.000 0.002 0.000 0.814 8 A HN -0.330 7.684 8.150 -0.039 0.113 0.444 9 V N -1.804 118.088 119.914 -0.037 0.000 2.469 9 V HA -0.470 3.604 4.120 -0.077 0.000 0.251 9 V C 1.509 177.561 176.094 -0.069 0.000 1.064 9 V CA 3.542 65.795 62.300 -0.079 0.000 1.066 9 V CB -0.120 31.622 31.823 -0.136 0.000 0.667 9 V HN -0.349 7.722 8.190 -0.027 0.103 0.461 10 E N -2.349 117.822 120.200 -0.049 0.000 2.268 10 E HA -0.216 4.109 4.350 -0.041 0.000 0.195 10 E C 1.132 177.719 176.600 -0.020 0.000 0.995 10 E CA 1.929 58.307 56.400 -0.036 0.000 0.836 10 E CB -0.391 29.291 29.700 -0.030 0.000 0.763 10 E HN -0.609 7.599 8.360 -0.045 0.125 0.491 11 Q N -3.036 116.754 119.800 -0.016 0.000 2.291 11 Q HA -0.220 4.117 4.340 -0.004 0.000 0.205 11 Q C 0.694 176.698 176.000 0.007 0.000 0.970 11 Q CA 0.611 56.411 55.803 -0.004 0.000 0.876 11 Q CB 0.421 29.158 28.738 -0.003 0.000 0.935 11 Q HN -0.410 7.666 8.270 -0.022 0.181 0.455 12 L N 0.552 121.780 121.223 0.008 0.000 2.453 12 L HA -0.139 4.231 4.340 0.049 0.000 0.272 12 L C -0.075 176.814 176.870 0.032 0.000 1.182 12 L CA 0.325 55.185 54.840 0.033 0.000 0.858 12 L CB 0.099 42.181 42.059 0.038 0.000 1.120 12 L HN -0.694 7.359 8.230 -0.009 0.172 0.474 13 T N -0.651 113.931 114.554 0.047 0.000 2.788 13 T HA -0.031 4.336 4.350 0.029 0.000 0.287 13 T C 0.947 175.679 174.700 0.053 0.000 1.007 13 T CA -1.686 60.439 62.100 0.042 0.000 1.005 13 T CB 1.483 70.375 68.868 0.040 0.000 1.012 13 T HN -0.321 7.953 8.240 0.056 0.000 0.530 14 E N 1.800 122.026 120.200 0.044 0.000 2.110 14 E HA -0.337 4.044 4.350 0.051 0.000 0.193 14 E C 2.299 178.941 176.600 0.069 0.000 0.988 14 E CA 4.082 60.512 56.400 0.051 0.000 0.804 14 E CB -0.410 29.313 29.700 0.037 0.000 0.745 14 E HN 0.572 8.954 8.360 0.035 0.000 0.458 15 E N -0.516 119.723 120.200 0.064 0.000 2.051 15 E HA -0.306 4.194 4.350 0.069 -0.109 0.192 15 E C 2.846 179.507 176.600 0.100 0.000 0.991 15 E CA 3.117 59.560 56.400 0.072 0.000 0.799 15 E CB -0.359 29.374 29.700 0.055 0.000 0.748 15 E HN -0.221 8.161 8.360 0.053 0.011 0.449 16 Q N -1.044 118.820 119.800 0.107 0.000 2.016 16 Q HA -0.238 4.179 4.340 0.128 0.000 0.200 16 Q C 2.464 178.619 176.000 0.259 0.000 0.978 16 Q CA 2.759 58.652 55.803 0.151 0.000 0.833 16 Q CB -0.004 28.814 28.738 0.133 0.000 0.895 16 Q HN -0.424 7.826 8.270 0.087 0.072 0.427 17 K N -0.602 119.925 120.400 0.211 0.000 2.057 17 K HA -0.331 4.148 4.320 0.264 0.000 0.207 17 K C 2.540 179.293 176.600 0.255 0.000 1.049 17 K CA 3.186 59.598 56.287 0.208 0.000 0.931 17 K CB -0.090 32.453 32.500 0.071 0.000 0.714 17 K HN 0.440 8.655 8.250 0.142 0.120 0.440 18 N N -1.473 117.337 118.700 0.184 0.000 2.142 18 N HA -0.223 4.611 4.740 0.157 0.000 0.186 18 N C 2.544 178.181 175.510 0.213 0.000 1.023 18 N CA 3.168 56.318 53.050 0.166 0.000 0.852 18 N CB 0.161 38.711 38.487 0.105 0.000 0.998 18 N HN 0.131 8.480 8.380 0.144 0.118 0.424 19 E N -0.307 120.018 120.200 0.208 0.000 2.418 19 E HA -0.164 4.290 4.350 0.173 0.000 0.197 19 E C 1.566 178.338 176.600 0.286 0.000 1.026 19 E CA 1.635 58.154 56.400 0.197 0.000 0.862 19 E CB -0.681 29.098 29.700 0.132 0.000 0.799 19 E HN -0.333 8.138 8.360 0.185 0.000 0.518 20 F N 0.781 120.864 119.950 0.222 0.000 2.095 20 F HA -0.441 4.264 4.527 0.297 0.000 0.298 20 F C 1.353 177.479 175.800 0.544 0.000 1.104 20 F CA 3.882 62.073 58.000 0.318 0.000 1.232 20 F CB 0.263 39.392 39.000 0.215 0.000 0.987 20 F HN -0.479 7.909 8.300 0.468 0.193 0.475 21 K N -1.044 119.800 120.400 0.740 0.000 2.057 21 K HA -0.457 4.288 4.320 0.708 0.000 0.207 21 K C 1.358 178.206 176.600 0.414 0.000 1.049 21 K CA 2.981 59.589 56.287 0.536 0.000 0.931 21 K CB -0.179 32.433 32.500 0.187 0.000 0.714 21 K HN -0.675 7.937 8.250 0.609 0.003 0.440 22 A N -1.053 121.939 122.820 0.286 0.000 1.859 22 A HA -0.349 4.051 4.320 0.133 0.000 0.218 22 A C 2.017 179.693 177.584 0.153 0.000 1.209 22 A CA 2.999 55.141 52.037 0.174 0.000 0.639 22 A CB -0.875 18.202 19.000 0.128 0.000 0.835 22 A HN -0.657 7.575 8.150 0.282 0.087 0.450 23 A N -2.783 120.147 122.820 0.183 0.000 1.930 23 A HA -0.219 4.096 4.320 -0.009 0.000 0.217 23 A C 2.233 179.924 177.584 0.178 0.000 1.175 23 A CA 2.423 54.531 52.037 0.119 0.000 0.627 23 A CB -0.629 18.468 19.000 0.162 0.000 0.815 23 A HN -0.650 7.630 8.150 0.218 0.000 0.443 24 F N -0.156 119.933 119.950 0.232 0.000 2.161 24 F HA -0.409 4.355 4.527 0.396 0.000 0.300 24 F C 1.087 177.024 175.800 0.228 0.000 1.089 24 F CA 3.190 61.380 58.000 0.317 0.000 1.282 24 F CB 0.262 39.549 39.000 0.478 0.000 1.010 24 F HN -0.704 7.840 8.300 0.551 0.087 0.485 25 D N -2.091 118.420 120.400 0.185 0.000 2.263 25 D HA -0.323 4.346 4.640 0.048 0.000 0.208 25 D C 1.784 177.999 176.300 -0.142 0.000 0.971 25 D CA 3.221 57.239 54.000 0.031 0.000 0.867 25 D CB -0.553 40.285 40.800 0.063 0.000 0.929 25 D HN 0.191 8.631 8.370 0.292 0.105 0.492 26 I N -1.526 118.872 120.570 -0.287 0.000 2.226 26 I HA -0.423 3.568 4.170 -0.299 0.000 0.245 26 I C 0.959 176.747 176.117 -0.548 0.000 1.100 26 I CA 3.003 64.020 61.300 -0.471 0.000 1.374 26 I CB 0.097 37.694 38.000 -0.672 0.000 1.057 26 I HN -0.473 7.437 8.210 -0.249 0.151 0.413 27 F N -4.020 115.775 119.950 -0.258 0.000 2.206 27 F HA -0.228 4.173 4.527 -0.210 0.000 0.298 27 F C 1.270 176.902 175.800 -0.280 0.000 1.090 27 F CA 2.493 60.315 58.000 -0.297 0.000 1.323 27 F CB 0.192 38.927 39.000 -0.441 0.000 1.028 27 F HN -0.832 7.044 8.300 -0.707 0.000 0.492 28 V N -5.177 114.633 119.914 -0.174 0.000 2.838 28 V HA 0.140 4.209 4.120 -0.084 0.000 0.356 28 V C -0.599 175.453 176.094 -0.069 0.000 1.302 28 V CA -1.100 61.125 62.300 -0.124 0.000 1.495 28 V CB -1.187 30.548 31.823 -0.147 0.000 1.505 28 V HN -0.783 7.254 8.190 -0.255 0.000 0.574 29 L N 0.057 121.236 121.223 -0.074 0.000 2.046 29 L HA -0.164 4.142 4.340 -0.056 0.000 0.208 29 L C 1.416 178.268 176.870 -0.031 0.000 1.077 29 L CA 1.809 56.615 54.840 -0.057 0.000 0.747 29 L CB 0.024 42.043 42.059 -0.066 0.000 0.896 29 L HN -0.041 8.070 8.230 -0.086 0.068 0.432 30 G N -4.120 104.665 108.800 -0.024 0.000 4.110 30 G HA2 0.046 4.002 3.960 -0.007 0.000 0.292 30 G HA3 0.046 3.999 3.960 -0.012 0.000 0.292 30 G C -1.465 173.434 174.900 -0.002 0.000 1.020 30 G CA -0.488 44.605 45.100 -0.011 0.000 0.808 30 G HN -0.080 8.192 8.290 -0.030 0.000 0.474 31 A N 0.076 122.895 122.820 -0.001 0.000 2.437 31 A HA 0.063 4.389 4.320 0.010 0.000 0.303 31 A C 0.737 178.339 177.584 0.030 0.000 1.324 31 A CA -0.289 51.756 52.037 0.012 0.000 0.983 31 A CB -0.506 18.498 19.000 0.007 0.000 1.142 31 A HN -0.554 7.477 8.150 -0.010 0.112 0.541 32 E N 3.438 123.654 120.200 0.027 0.000 2.153 32 E HA -0.339 4.030 4.350 0.031 0.000 0.194 32 E C 1.023 177.651 176.600 0.047 0.000 0.988 32 E CA 2.173 58.593 56.400 0.032 0.000 0.811 32 E CB -0.361 29.353 29.700 0.023 0.000 0.746 32 E HN 0.435 8.807 8.360 0.020 0.000 0.466 33 D N -3.163 117.268 120.400 0.050 0.000 2.144 33 D HA -0.160 4.514 4.640 0.057 0.000 0.199 33 D C 0.798 177.160 176.300 0.103 0.000 0.984 33 D CA 0.790 54.829 54.000 0.066 0.000 0.834 33 D CB -0.078 40.758 40.800 0.059 0.000 0.955 33 D HN -0.052 8.322 8.370 0.041 0.021 0.465 34 G N -2.180 106.696 108.800 0.127 0.000 2.137 34 G HA2 -0.336 3.760 3.960 0.228 0.000 0.237 34 G HA3 -0.336 3.750 3.960 0.211 0.000 0.237 34 G C -1.656 173.460 174.900 0.361 0.000 1.002 34 G CA 0.318 45.553 45.100 0.225 0.000 0.702 34 G HN -0.392 7.849 8.290 0.095 0.105 0.515 35 C N -2.406 117.033 119.300 0.233 0.000 2.971 35 C HA 0.310 5.065 4.460 0.492 0.000 0.310 35 C C -1.088 173.939 174.990 0.062 0.000 1.285 35 C CA -2.882 56.285 59.018 0.248 0.000 1.593 35 C CB 3.054 30.896 27.740 0.170 0.000 2.076 35 C HN -0.594 7.684 8.230 0.141 0.037 0.472 36 I N 2.228 122.799 120.570 0.002 0.000 2.315 36 I HA 0.052 4.154 4.170 -0.114 0.000 0.291 36 I C -0.337 175.742 176.117 -0.064 0.000 1.006 36 I CA -0.141 61.088 61.300 -0.119 0.000 1.265 36 I CB 0.679 38.489 38.000 -0.317 0.000 1.387 36 I HN 0.758 8.893 8.210 0.086 0.127 0.475 37 S N 6.121 121.794 115.700 -0.044 0.000 2.506 37 S HA 0.270 4.730 4.470 -0.017 0.000 0.245 37 S C 0.479 175.061 174.600 -0.030 0.000 1.088 37 S CA -0.446 57.740 58.200 -0.023 0.000 1.099 37 S CB 0.131 63.327 63.200 -0.007 0.000 0.805 37 S HN 0.733 9.020 8.310 -0.039 0.000 0.461 38 T N 2.616 117.138 114.554 -0.053 0.000 11.377 38 T HA -0.505 3.799 4.350 -0.075 0.000 0.415 38 T C 0.335 175.020 174.700 -0.026 0.000 1.474 38 T CA 3.777 65.847 62.100 -0.049 0.000 2.441 38 T CB -0.697 68.150 68.868 -0.035 0.000 2.870 38 T HN 0.186 8.282 8.240 -0.080 0.096 0.977 39 K N -0.148 120.244 120.400 -0.014 0.000 2.026 39 K HA -0.307 4.012 4.320 -0.002 0.000 0.208 39 K C 1.971 178.579 176.600 0.013 0.000 1.048 39 K CA 2.943 59.229 56.287 -0.002 0.000 0.929 39 K CB -0.140 32.359 32.500 -0.002 0.000 0.713 39 K HN 0.183 8.283 8.250 -0.016 0.141 0.439 40 E N -1.358 118.855 120.200 0.022 0.000 2.208 40 E HA -0.211 4.175 4.350 0.060 0.000 0.193 40 E C 2.441 179.144 176.600 0.172 0.000 0.988 40 E CA 1.485 57.931 56.400 0.077 0.000 0.828 40 E CB -0.547 29.198 29.700 0.076 0.000 0.763 40 E HN 0.165 8.528 8.360 0.005 0.000 0.478 41 L N 0.570 121.818 121.223 0.040 0.000 2.083 41 L HA -0.218 4.005 4.340 -0.195 0.000 0.209 41 L C 1.532 178.443 176.870 0.068 0.000 1.083 41 L CA 2.261 57.071 54.840 -0.051 0.000 0.752 41 L CB -0.449 41.518 42.059 -0.153 0.000 0.899 41 L HN -0.295 7.773 8.230 -0.011 0.155 0.433 42 G N -2.793 106.037 108.800 0.050 0.000 2.562 42 G HA2 -0.518 3.457 3.960 0.025 0.000 0.223 42 G HA3 -0.518 3.460 3.960 0.030 0.000 0.223 42 G C 0.736 175.682 174.900 0.076 0.000 1.102 42 G CA 2.224 47.350 45.100 0.044 0.000 0.742 42 G HN -0.204 8.103 8.290 0.029 0.000 0.587 43 K N 0.952 121.433 120.400 0.136 0.000 2.097 43 K HA -0.345 4.002 4.320 0.044 0.000 0.205 43 K C 1.688 178.404 176.600 0.192 0.000 1.050 43 K CA 2.863 59.220 56.287 0.117 0.000 0.938 43 K CB -0.167 32.343 32.500 0.016 0.000 0.718 43 K HN -0.825 7.476 8.250 0.177 0.055 0.442 44 V N 0.741 120.883 119.914 0.379 0.000 2.332 44 V HA -0.381 4.018 4.120 0.466 0.000 0.248 44 V C 1.429 177.593 176.094 0.116 0.000 1.055 44 V CA 3.997 66.472 62.300 0.291 0.000 1.038 44 V CB 0.156 31.997 31.823 0.031 0.000 0.651 44 V HN 0.600 8.898 8.190 0.440 0.156 0.450 45 M N -3.495 116.145 119.600 0.068 0.000 2.175 45 M HA -0.283 4.215 4.480 0.030 0.000 0.264 45 M C 2.566 178.887 176.300 0.034 0.000 1.063 45 M CA 2.488 57.810 55.300 0.037 0.000 1.119 45 M CB -1.758 30.854 32.600 0.020 0.000 1.377 45 M HN -0.647 7.684 8.290 0.070 0.000 0.415 46 R N 0.517 121.039 120.500 0.037 0.000 2.096 46 R HA -0.263 4.232 4.340 0.013 -0.147 0.235 46 R C 2.577 178.887 176.300 0.016 0.000 1.127 46 R CA 3.088 59.200 56.100 0.019 0.000 0.968 46 R CB -0.284 30.022 30.300 0.010 0.000 0.861 46 R HN -0.667 7.527 8.270 0.051 0.107 0.440 47 M N -1.377 118.240 119.600 0.029 0.000 2.080 47 M HA -0.351 4.131 4.480 0.003 0.000 0.260 47 M C 2.200 178.513 176.300 0.022 0.000 1.068 47 M CA 3.378 58.691 55.300 0.022 0.000 1.109 47 M CB -0.242 32.387 32.600 0.047 0.000 1.342 47 M HN -0.293 7.926 8.290 0.051 0.101 0.405 48 L N -3.768 117.472 121.223 0.028 0.000 2.056 48 L HA -0.176 4.176 4.340 0.021 0.000 0.207 48 L C 1.367 178.245 176.870 0.014 0.000 1.078 48 L CA 1.236 56.088 54.840 0.021 0.000 0.749 48 L CB 0.614 42.687 42.059 0.022 0.000 0.901 48 L HN -0.657 7.593 8.230 0.037 0.002 0.433 49 G N -4.351 104.457 108.800 0.013 0.000 2.192 49 G HA2 -0.181 3.863 3.960 0.006 0.000 0.152 49 G HA3 -0.181 3.783 3.960 0.007 0.000 0.152 49 G C -1.777 173.127 174.900 0.007 0.000 1.057 49 G CA -0.664 44.440 45.100 0.008 0.000 0.748 49 G HN -0.133 7.975 8.290 0.017 0.192 0.488 50 Q N -0.695 119.111 119.800 0.010 0.000 2.389 50 Q HA 0.176 4.519 4.340 0.006 0.000 0.277 50 Q C -2.022 173.983 176.000 0.009 0.000 1.082 50 Q CA -1.085 54.723 55.803 0.008 0.000 0.810 50 Q CB 3.791 32.534 28.738 0.008 0.000 1.374 50 Q HN 0.050 8.201 8.270 0.013 0.127 0.422 51 N N 1.159 119.863 118.700 0.006 0.000 2.642 51 N HA 0.364 5.109 4.740 0.009 0.000 0.308 51 N C -2.123 173.389 175.510 0.004 0.000 1.914 51 N CA -2.874 50.180 53.050 0.006 0.000 0.893 51 N CB 0.811 39.300 38.487 0.003 0.000 1.322 51 N HN 0.218 8.601 8.380 0.004 0.000 0.490 52 P HA 0.100 4.520 4.420 0.000 0.000 0.272 52 P C -0.423 176.877 177.300 -0.000 0.000 1.223 52 P CA -0.497 62.604 63.100 0.001 0.000 0.784 52 P CB 0.664 32.364 31.700 -0.000 0.000 0.923 53 T N 0.740 115.294 114.554 -0.001 0.000 2.923 53 T HA -0.150 4.199 4.350 -0.002 0.000 0.320 53 T C 0.105 174.803 174.700 -0.004 0.000 1.074 53 T CA -0.444 61.655 62.100 -0.002 0.000 1.131 53 T CB -0.747 68.119 68.868 -0.003 0.000 1.058 53 T HN 0.064 8.303 8.240 -0.001 0.000 0.535 54 P HA -0.215 4.201 4.420 -0.007 0.000 0.216 54 P C 1.370 178.665 177.300 -0.009 0.000 1.150 54 P CA 2.751 65.848 63.100 -0.006 0.000 0.837 54 P CB 0.074 31.771 31.700 -0.005 0.000 0.786 55 E N -2.811 117.385 120.200 -0.007 0.000 2.077 55 E HA -0.277 4.068 4.350 -0.008 0.000 0.193 55 E C 2.533 179.128 176.600 -0.009 0.000 0.989 55 E CA 3.727 60.123 56.400 -0.007 0.000 0.800 55 E CB -0.796 28.901 29.700 -0.005 0.000 0.746 55 E HN 0.557 8.896 8.360 -0.006 0.017 0.452 56 E N 0.322 120.517 120.200 -0.008 0.000 2.106 56 E HA -0.274 4.247 4.350 -0.007 -0.175 0.192 56 E C 2.250 178.843 176.600 -0.012 0.000 0.984 56 E CA 2.551 58.946 56.400 -0.008 0.000 0.806 56 E CB -0.246 29.451 29.700 -0.005 0.000 0.750 56 E HN -0.805 7.446 8.360 -0.006 0.105 0.458 57 L N -1.636 119.578 121.223 -0.014 0.000 2.046 57 L HA -0.201 4.125 4.340 -0.024 0.000 0.208 57 L C 2.663 179.515 176.870 -0.029 0.000 1.077 57 L CA 3.110 57.936 54.840 -0.023 0.000 0.747 57 L CB -0.760 41.285 42.059 -0.023 0.000 0.896 57 L HN 0.187 8.299 8.230 -0.011 0.111 0.432 58 Q N -0.380 119.406 119.800 -0.023 0.000 2.170 58 Q HA -0.316 4.005 4.340 -0.030 0.000 0.203 58 Q C 2.521 178.509 176.000 -0.020 0.000 0.976 58 Q CA 2.639 58.428 55.803 -0.023 0.000 0.858 58 Q CB -0.654 28.075 28.738 -0.016 0.000 0.907 58 Q HN 0.302 8.369 8.270 -0.018 0.192 0.433 59 E N -0.266 119.924 120.200 -0.016 0.000 2.110 59 E HA -0.339 4.004 4.350 -0.011 0.000 0.193 59 E C 2.297 178.888 176.600 -0.015 0.000 0.988 59 E CA 3.148 59.540 56.400 -0.013 0.000 0.804 59 E CB -0.563 29.131 29.700 -0.010 0.000 0.745 59 E HN -0.542 7.698 8.360 -0.015 0.111 0.458 60 M N -0.932 118.656 119.600 -0.020 0.000 2.117 60 M HA -0.366 4.104 4.480 -0.016 0.000 0.262 60 M C 2.440 178.724 176.300 -0.026 0.000 1.065 60 M CA 4.175 59.462 55.300 -0.022 0.000 1.114 60 M CB -0.081 32.501 32.600 -0.030 0.000 1.361 60 M HN -0.797 7.362 8.290 -0.021 0.118 0.408 61 I N -0.368 120.182 120.570 -0.034 0.000 2.226 61 I HA -0.590 3.561 4.170 -0.032 0.000 0.245 61 I C 1.517 177.624 176.117 -0.018 0.000 1.100 61 I CA 4.202 65.484 61.300 -0.031 0.000 1.374 61 I CB -0.545 37.433 38.000 -0.038 0.000 1.057 61 I HN -0.497 7.604 8.210 -0.036 0.087 0.413 62 D N -0.194 120.196 120.400 -0.016 0.000 2.104 62 D HA -0.311 4.323 4.640 -0.010 0.000 0.194 62 D C 1.650 177.943 176.300 -0.011 0.000 0.994 62 D CA 3.487 57.480 54.000 -0.011 0.000 0.830 62 D CB 0.081 40.876 40.800 -0.010 0.000 0.959 62 D HN 0.234 8.402 8.370 -0.018 0.191 0.452 63 E N -2.106 118.088 120.200 -0.011 0.000 2.047 63 E HA -0.207 4.138 4.350 -0.009 0.000 0.191 63 E C 1.863 178.457 176.600 -0.010 0.000 0.987 63 E CA 2.333 58.728 56.400 -0.009 0.000 0.799 63 E CB 0.534 30.229 29.700 -0.008 0.000 0.752 63 E HN -0.086 8.267 8.360 -0.011 0.000 0.449 64 V N -2.470 117.439 119.914 -0.009 0.000 2.667 64 V HA -0.155 3.961 4.120 -0.007 0.000 0.252 64 V C -0.415 175.674 176.094 -0.009 0.000 1.065 64 V CA 0.761 63.058 62.300 -0.005 0.000 1.083 64 V CB 0.824 32.650 31.823 0.004 0.000 0.692 64 V HN -0.505 7.679 8.190 -0.010 0.000 0.468 65 D N -0.028 120.367 120.400 -0.009 0.000 2.383 65 D HA -0.019 4.619 4.640 -0.004 0.000 0.245 65 D C 0.211 176.500 176.300 -0.019 0.000 1.263 65 D CA 0.162 54.157 54.000 -0.009 0.000 0.936 65 D CB 0.050 40.848 40.800 -0.004 0.000 1.053 65 D HN 0.038 8.291 8.370 -0.009 0.111 0.507 66 E N 6.512 126.692 120.200 -0.034 0.000 2.072 66 E HA -0.306 4.020 4.350 -0.040 0.000 0.191 66 E C 0.834 177.413 176.600 -0.035 0.000 0.985 66 E CA 2.323 58.696 56.400 -0.046 0.000 0.801 66 E CB 0.331 29.980 29.700 -0.084 0.000 0.750 66 E HN -0.201 8.136 8.360 -0.038 0.000 0.452 67 D N -4.540 115.842 120.400 -0.030 0.000 2.178 67 D HA -0.198 4.428 4.640 -0.023 0.000 0.201 67 D C 1.136 177.430 176.300 -0.011 0.000 0.980 67 D CA 0.488 54.477 54.000 -0.020 0.000 0.842 67 D CB 0.247 41.039 40.800 -0.013 0.000 0.948 67 D HN -0.196 8.155 8.370 -0.032 0.000 0.472 68 G N 0.206 109.000 108.800 -0.009 0.000 2.142 68 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.225 68 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.225 68 G C 0.392 175.292 174.900 -0.001 0.000 1.015 68 G CA 0.022 45.119 45.100 -0.005 0.000 0.716 68 G HN -0.358 8.039 8.290 -0.011 -0.113 0.508 69 S N 0.535 116.236 115.700 0.003 0.000 2.496 69 S HA -0.062 4.412 4.470 0.007 0.000 0.224 69 S C 1.453 176.057 174.600 0.006 0.000 0.996 69 S CA 0.191 58.395 58.200 0.008 0.000 0.927 69 S CB 0.750 63.959 63.200 0.015 0.000 0.774 69 S HN 0.176 8.953 8.310 0.002 -0.466 0.524 70 G N 1.811 110.613 108.800 0.002 0.000 2.162 70 G HA2 -0.384 3.573 3.960 -0.006 0.000 0.260 70 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.260 70 G C -1.476 173.422 174.900 -0.003 0.000 0.976 70 G CA 0.468 45.567 45.100 -0.002 0.000 0.655 70 G HN -0.222 8.244 8.290 0.001 -0.176 0.533 71 T N -4.478 110.079 114.554 0.006 0.000 2.896 71 T HA 0.460 4.806 4.350 -0.006 0.000 0.297 71 T C -1.326 173.391 174.700 0.028 0.000 1.108 71 T CA -2.726 59.381 62.100 0.011 0.000 1.004 71 T CB 3.674 72.556 68.868 0.023 0.000 1.159 71 T HN -0.684 7.489 8.240 0.010 0.073 0.499 72 V N -1.396 118.541 119.914 0.037 0.000 2.380 72 V HA 0.591 4.960 4.120 0.093 -0.192 0.286 72 V C -0.957 175.260 176.094 0.205 0.000 1.015 72 V CA -3.014 59.339 62.300 0.089 0.000 0.834 72 V CB 1.028 32.875 31.823 0.041 0.000 1.009 72 V HN 0.065 8.262 8.190 0.013 0.000 0.428 73 D N 7.113 127.655 120.400 0.236 0.000 2.478 73 D HA 0.143 5.125 4.640 0.569 0.000 0.263 73 D C -0.724 175.746 176.300 0.284 0.000 1.153 73 D CA -1.318 52.900 54.000 0.363 0.000 1.038 73 D CB 2.537 43.480 40.800 0.238 0.000 1.120 73 D HN -0.573 8.052 8.370 0.162 -0.157 0.564 74 F N -0.573 119.289 119.950 -0.147 0.000 2.102 74 F HA -0.369 3.517 4.527 -1.069 0.000 0.298 74 F C 1.037 176.733 175.800 -0.174 0.000 1.105 74 F CA 4.306 61.918 58.000 -0.646 0.000 1.239 74 F CB 0.594 39.130 39.000 -0.774 0.000 0.991 74 F HN -0.221 8.277 8.300 0.329 0.000 0.474 75 D N -1.549 118.811 120.400 -0.067 0.000 2.117 75 D HA -0.328 4.156 4.640 -0.261 0.000 0.197 75 D C 2.158 178.367 176.300 -0.152 0.000 0.987 75 D CA 3.980 57.898 54.000 -0.136 0.000 0.829 75 D CB -0.046 40.750 40.800 -0.008 0.000 0.961 75 D HN 0.015 8.820 8.370 0.104 -0.373 0.460 76 E N -0.014 120.162 120.200 -0.040 0.000 2.047 76 E HA -0.316 4.003 4.350 -0.052 0.000 0.191 76 E C 2.588 179.194 176.600 0.009 0.000 0.987 76 E CA 2.716 59.107 56.400 -0.014 0.000 0.799 76 E CB 0.026 29.752 29.700 0.044 0.000 0.752 76 E HN -0.061 8.708 8.360 0.016 -0.400 0.449 77 F N 1.118 121.004 119.950 -0.106 0.000 2.095 77 F HA -0.324 4.201 4.527 -0.003 0.000 0.298 77 F C 1.942 177.730 175.800 -0.019 0.000 1.104 77 F CA 2.751 60.723 58.000 -0.046 0.000 1.232 77 F CB 0.136 39.145 39.000 0.015 0.000 0.987 77 F HN 0.391 8.675 8.300 0.168 0.117 0.475 78 L N -1.252 119.666 121.223 -0.507 0.000 2.017 78 L HA -0.275 3.407 4.340 -1.096 0.000 0.208 78 L C 1.121 177.709 176.870 -0.471 0.000 1.073 78 L CA 3.218 57.554 54.840 -0.841 0.000 0.745 78 L CB -0.078 41.251 42.059 -1.216 0.000 0.894 78 L HN 0.349 8.079 8.230 -0.509 0.195 0.432 79 V N -3.303 116.422 119.914 -0.315 0.000 2.575 79 V HA -0.242 3.764 4.120 -0.191 0.000 0.242 79 V C 1.310 177.300 176.094 -0.174 0.000 1.045 79 V CA 2.808 64.988 62.300 -0.199 0.000 1.065 79 V CB 1.273 33.007 31.823 -0.148 0.000 0.717 79 V HN 0.216 8.103 8.190 -0.308 0.118 0.467 80 M N 0.074 119.579 119.600 -0.158 0.000 2.117 80 M HA -0.384 3.961 4.480 -0.224 0.000 0.262 80 M C 2.190 178.409 176.300 -0.136 0.000 1.065 80 M CA 3.620 58.827 55.300 -0.155 0.000 1.114 80 M CB -0.045 32.507 32.600 -0.081 0.000 1.361 80 M HN 0.058 8.146 8.290 -0.141 0.118 0.408 81 M N -0.073 119.465 119.600 -0.102 0.000 2.213 81 M HA -0.289 4.166 4.480 -0.041 0.000 0.263 81 M C 0.783 177.044 176.300 -0.064 0.000 1.062 81 M CA 3.673 58.928 55.300 -0.076 0.000 1.105 81 M CB -0.153 32.367 32.600 -0.134 0.000 1.385 81 M HN -0.661 7.550 8.290 -0.116 0.010 0.417 82 V N -1.328 118.545 119.914 -0.068 0.000 2.867 82 V HA -0.442 3.692 4.120 0.024 0.000 0.260 82 V C 1.588 177.718 176.094 0.059 0.000 1.099 82 V CA 3.101 65.408 62.300 0.011 0.000 1.122 82 V CB -1.151 30.698 31.823 0.042 0.000 0.708 82 V HN -0.006 7.993 8.190 -0.106 0.127 0.490 83 R N -0.120 120.310 120.500 -0.116 0.000 2.081 83 R HA -0.257 3.938 4.340 -0.243 0.000 0.235 83 R C 2.355 178.663 176.300 0.014 0.000 1.131 83 R CA 3.082 59.072 56.100 -0.184 0.000 0.960 83 R CB -1.099 29.007 30.300 -0.323 0.000 0.856 83 R HN 0.074 8.048 8.270 -0.170 0.194 0.436 84 C N -1.780 117.517 119.300 -0.005 0.000 2.446 84 C HA -0.121 4.351 4.460 0.020 0.000 0.277 84 C C 2.103 177.116 174.990 0.039 0.000 1.275 84 C CA 2.769 61.797 59.018 0.017 0.000 1.727 84 C CB -0.394 27.349 27.740 0.005 0.000 2.010 84 C HN -0.229 7.876 8.230 -0.034 0.105 0.486 85 M N -0.028 119.599 119.600 0.044 0.000 2.159 85 M HA -0.332 4.167 4.480 0.032 0.000 0.263 85 M C 1.605 177.942 176.300 0.062 0.000 1.063 85 M CA 3.212 58.540 55.300 0.046 0.000 1.110 85 M CB 0.120 32.745 32.600 0.042 0.000 1.374 85 M HN -0.588 7.639 8.290 0.034 0.083 0.411 86 K N -0.511 119.957 120.400 0.113 0.000 2.032 86 K HA -0.256 4.090 4.320 0.044 0.000 0.209 86 K C 0.246 176.882 176.600 0.060 0.000 1.048 86 K CA 2.427 58.771 56.287 0.096 0.000 0.927 86 K CB 0.403 33.023 32.500 0.200 0.000 0.712 86 K HN 0.084 8.327 8.250 0.159 0.103 0.441 87 D N -1.406 119.041 120.400 0.077 0.000 3.350 87 D HA -0.273 4.401 4.640 0.057 0.000 0.192 87 D C -0.741 175.575 176.300 0.028 0.000 1.258 87 D CA 1.543 55.572 54.000 0.049 0.000 0.762 87 D CB -0.612 40.209 40.800 0.034 0.000 0.888 87 D HN -0.594 7.840 8.370 0.106 0.000 0.415 88 D N -1.581 118.834 120.400 0.024 0.000 4.847 88 D HA -0.431 4.204 4.640 -0.008 0.000 0.182 88 D C -1.095 175.204 176.300 -0.003 0.000 1.235 88 D CA 1.340 55.343 54.000 0.004 0.000 0.808 88 D CB -0.455 40.349 40.800 0.007 0.000 1.100 88 D HN 0.132 8.526 8.370 0.041 0.000 0.586 89 S N 0.000 115.693 115.700 -0.012 0.000 2.498 89 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 89 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 89 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 89 S HN 0.000 8.297 8.310 -0.021 0.000 0.517