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 1y2z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVGYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 2.643 121.688 119.070 -0.041 0.000 2.483 2 H HA 0.423 4.977 4.556 -0.003 0.000 0.224 2 H C -1.217 174.082 175.328 -0.047 0.000 1.690 2 H CA -0.427 55.597 56.048 -0.038 0.000 1.217 2 H CB 0.535 30.280 29.762 -0.029 0.000 1.619 2 H HN 0.437 8.717 8.280 -0.000 0.000 0.528 3 L N 3.608 124.678 121.223 -0.255 0.000 2.261 3 L HA 0.070 4.409 4.340 -0.003 0.000 0.289 3 L C 0.991 177.657 176.870 -0.339 0.000 1.059 3 L CA -0.128 54.554 54.840 -0.264 0.000 0.816 3 L CB 1.230 43.180 42.059 -0.182 0.000 1.191 3 L HN 0.478 8.708 8.230 -0.000 0.000 0.431 4 T N 1.730 116.067 114.554 -0.362 0.000 2.860 4 T HA 0.224 4.572 4.350 -0.003 0.000 0.299 4 T C -1.693 172.904 174.700 -0.172 0.000 1.045 4 T CA -1.348 60.586 62.100 -0.277 0.000 1.071 4 T CB 0.837 69.580 68.868 -0.209 0.000 0.985 4 T HN 0.383 8.623 8.240 -0.000 0.000 0.537 5 P HA -0.190 4.230 4.420 -0.000 0.000 0.216 5 P C 1.654 178.901 177.300 -0.088 0.000 1.157 5 P CA 1.341 64.383 63.100 -0.096 0.000 0.880 5 P CB -0.007 31.651 31.700 -0.070 0.000 0.791 6 E N 0.182 120.334 120.200 -0.081 0.000 2.204 6 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 6 E C 1.686 178.237 176.600 -0.081 0.000 0.989 6 E CA 1.159 57.518 56.400 -0.068 0.000 0.824 6 E CB -0.892 28.776 29.700 -0.054 0.000 0.756 6 E HN 0.428 8.788 8.360 -0.000 0.000 0.477 7 E N 1.023 121.158 120.200 -0.107 0.000 2.112 7 E HA -0.091 4.257 4.350 -0.003 0.000 0.190 7 E C 2.038 178.549 176.600 -0.148 0.000 0.979 7 E CA 0.781 57.106 56.400 -0.125 0.000 0.814 7 E CB 0.031 29.645 29.700 -0.143 0.000 0.762 7 E HN 0.121 8.481 8.360 -0.000 0.000 0.460 8 K N 0.908 121.223 120.400 -0.143 0.000 2.097 8 K HA -0.119 4.200 4.320 -0.003 0.000 0.205 8 K C 2.262 178.794 176.600 -0.114 0.000 1.050 8 K CA 1.425 57.624 56.287 -0.146 0.000 0.938 8 K CB -0.049 32.371 32.500 -0.132 0.000 0.718 8 K HN 0.029 8.279 8.250 -0.000 0.000 0.442 9 S N -0.109 115.540 115.700 -0.085 0.000 2.387 9 S HA -0.058 4.410 4.470 -0.003 0.000 0.226 9 S C 2.127 176.704 174.600 -0.038 0.000 1.026 9 S CA 0.915 59.083 58.200 -0.054 0.000 0.972 9 S CB -0.287 62.888 63.200 -0.042 0.000 0.814 9 S HN 0.368 8.678 8.310 -0.000 0.000 0.477 10 A N 1.082 123.871 122.820 -0.052 0.000 1.930 10 A HA 0.112 4.430 4.320 -0.003 0.000 0.217 10 A C 2.411 179.988 177.584 -0.011 0.000 1.175 10 A CA 1.537 53.557 52.037 -0.029 0.000 0.627 10 A CB -1.069 17.904 19.000 -0.046 0.000 0.815 10 A HN 0.469 8.619 8.150 -0.000 0.000 0.443 11 V N -0.797 119.044 119.914 -0.122 0.000 2.295 11 V HA -0.212 3.906 4.120 -0.003 0.000 0.246 11 V C 2.770 178.883 176.094 0.032 0.000 1.049 11 V CA 2.524 64.667 62.300 -0.262 0.000 1.024 11 V CB -0.971 30.559 31.823 -0.488 0.000 0.648 11 V HN 0.587 8.777 8.190 -0.000 0.000 0.447 12 T N -0.180 114.378 114.554 0.008 0.000 2.746 12 T HA -0.147 4.201 4.350 -0.003 0.000 0.267 12 T C 1.970 176.748 174.700 0.129 0.000 1.039 12 T CA 1.638 63.783 62.100 0.075 0.000 1.142 12 T CB -0.310 68.554 68.868 -0.007 0.000 0.866 12 T HN 0.561 8.801 8.240 -0.000 0.000 0.444 13 A N 0.707 123.576 122.820 0.083 0.000 1.898 13 A HA 0.018 4.337 4.320 -0.003 0.000 0.216 13 A C 2.213 179.846 177.584 0.081 0.000 1.181 13 A CA 1.272 53.351 52.037 0.070 0.000 0.620 13 A CB -0.786 18.236 19.000 0.037 0.000 0.819 13 A HN 0.448 8.598 8.150 -0.000 0.000 0.442 14 L N -1.494 119.789 121.223 0.100 0.000 2.056 14 L HA -0.083 4.255 4.340 -0.003 0.000 0.207 14 L C 2.283 179.201 176.870 0.082 0.000 1.078 14 L CA 1.423 56.250 54.840 -0.021 0.000 0.749 14 L CB -0.387 41.657 42.059 -0.025 0.000 0.901 14 L HN 0.684 8.914 8.230 -0.000 0.000 0.433 15 W N 0.228 121.589 121.300 0.103 0.000 2.424 15 W HA -0.142 4.516 4.660 -0.003 0.000 0.264 15 W C 1.833 178.418 176.519 0.110 0.000 1.229 15 W CA 1.030 58.465 57.345 0.150 0.000 1.208 15 W CB -0.190 29.388 29.460 0.197 0.000 1.127 15 W HN 0.392 8.572 8.180 -0.000 0.000 0.588 16 G N 0.575 109.475 108.800 0.166 0.000 2.422 16 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.218 16 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.218 16 G C 1.466 176.388 174.900 0.038 0.000 1.140 16 G CA 0.632 45.786 45.100 0.090 0.000 0.775 16 G HN 0.263 8.553 8.290 -0.000 0.000 0.545 17 K N -0.102 120.334 120.400 0.060 0.000 2.393 17 K HA 0.224 4.543 4.320 -0.003 0.000 0.193 17 K C 0.227 176.922 176.600 0.158 0.000 1.026 17 K CA -0.266 56.114 56.287 0.155 0.000 1.064 17 K CB 0.787 33.493 32.500 0.342 0.000 0.833 17 K HN 0.126 8.376 8.250 -0.000 0.000 0.521 18 V N 2.932 122.831 119.914 -0.025 0.000 2.686 18 V HA 0.001 4.119 4.120 -0.003 0.000 0.295 18 V C 0.160 176.117 176.094 -0.229 0.000 1.055 18 V CA -0.665 61.514 62.300 -0.202 0.000 1.050 18 V CB 0.974 32.353 31.823 -0.739 0.000 0.984 18 V HN 0.237 8.427 8.190 -0.000 0.000 0.482 19 N N 3.978 122.575 118.700 -0.172 0.000 2.678 19 N HA 0.090 4.828 4.740 -0.003 0.000 0.231 19 N C 0.750 176.178 175.510 -0.137 0.000 1.038 19 N CA 0.006 52.985 53.050 -0.118 0.000 0.932 19 N CB 1.302 39.748 38.487 -0.069 0.000 1.176 19 N HN 0.521 8.901 8.380 -0.000 0.000 0.511 20 V N 1.982 121.813 119.914 -0.138 0.000 2.453 20 V HA -0.214 3.904 4.120 -0.003 0.000 0.252 20 V C 1.286 177.361 176.094 -0.032 0.000 1.068 20 V CA 1.949 64.202 62.300 -0.078 0.000 1.070 20 V CB -0.280 31.564 31.823 0.035 0.000 0.664 20 V HN 0.451 8.641 8.190 -0.000 0.000 0.461 21 D N 0.298 120.684 120.400 -0.025 0.000 2.092 21 D HA -0.245 4.394 4.640 -0.003 0.000 0.193 21 D C 2.085 178.371 176.300 -0.023 0.000 0.994 21 D CA 2.271 56.263 54.000 -0.013 0.000 0.828 21 D CB -0.226 40.568 40.800 -0.011 0.000 0.963 21 D HN 0.844 9.214 8.370 -0.000 0.000 0.450 22 E N 0.682 120.864 120.200 -0.032 0.000 2.028 22 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 22 E C 2.238 178.815 176.600 -0.038 0.000 0.988 22 E CA 0.867 57.255 56.400 -0.020 0.000 0.799 22 E CB 0.038 29.736 29.700 -0.003 0.000 0.755 22 E HN -0.035 8.325 8.360 -0.000 0.000 0.447 23 V N 1.099 120.950 119.914 -0.105 0.000 2.332 23 V HA -0.214 3.905 4.120 -0.003 0.000 0.248 23 V C 2.447 178.474 176.094 -0.112 0.000 1.055 23 V CA 1.942 64.129 62.300 -0.188 0.000 1.038 23 V CB -1.012 30.632 31.823 -0.298 0.000 0.651 23 V HN 0.566 8.756 8.190 -0.000 0.000 0.450 24 G N -0.000 108.761 108.800 -0.065 0.000 2.440 24 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.218 24 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.218 24 G C 1.613 176.495 174.900 -0.029 0.000 1.154 24 G CA 1.019 46.099 45.100 -0.034 0.000 0.767 24 G HN 0.590 8.880 8.290 -0.000 0.000 0.552 25 G N 0.047 108.833 108.800 -0.024 0.000 2.402 25 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.216 25 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.216 25 G C 1.630 176.520 174.900 -0.017 0.000 1.162 25 G CA 0.956 46.047 45.100 -0.015 0.000 0.777 25 G HN 0.417 8.707 8.290 -0.000 0.000 0.539 26 E N 0.548 120.736 120.200 -0.020 0.000 2.051 26 E HA -0.082 4.266 4.350 -0.003 0.000 0.192 26 E C 2.974 179.554 176.600 -0.034 0.000 0.991 26 E CA 0.961 57.352 56.400 -0.015 0.000 0.799 26 E CB -0.184 29.524 29.700 0.013 0.000 0.748 26 E HN 0.347 8.707 8.360 -0.000 0.000 0.449 27 A N 1.178 123.966 122.820 -0.052 0.000 1.873 27 A HA -0.168 4.150 4.320 -0.003 0.000 0.215 27 A C 2.203 179.773 177.584 -0.022 0.000 1.186 27 A CA 1.116 53.123 52.037 -0.050 0.000 0.616 27 A CB -0.662 18.290 19.000 -0.079 0.000 0.823 27 A HN 0.227 8.377 8.150 -0.000 0.000 0.442 28 L N 0.001 121.214 121.223 -0.016 0.000 2.017 28 L HA -0.014 4.325 4.340 -0.003 0.000 0.208 28 L C 2.484 179.341 176.870 -0.021 0.000 1.073 28 L CA 2.257 57.095 54.840 -0.005 0.000 0.745 28 L CB -0.987 41.077 42.059 0.008 0.000 0.894 28 L HN 0.336 8.566 8.230 -0.000 0.000 0.432 29 G N -0.896 107.890 108.800 -0.023 0.000 2.459 29 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.217 29 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.217 29 G C 1.745 176.624 174.900 -0.035 0.000 1.183 29 G CA 0.854 45.938 45.100 -0.027 0.000 0.776 29 G HN 0.366 8.656 8.290 -0.000 0.000 0.552 30 R N -0.468 120.009 120.500 -0.038 0.000 2.127 30 R HA -0.042 4.297 4.340 -0.003 0.000 0.238 30 R C 2.523 178.794 176.300 -0.047 0.000 1.134 30 R CA 1.196 57.263 56.100 -0.055 0.000 0.975 30 R CB -0.432 29.834 30.300 -0.057 0.000 0.865 30 R HN 0.414 8.684 8.270 -0.000 0.000 0.447 31 L N 0.858 122.084 121.223 0.005 0.000 2.056 31 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 31 L C 1.875 178.753 176.870 0.013 0.000 1.078 31 L CA 1.616 56.502 54.840 0.076 0.000 0.749 31 L CB -0.186 41.929 42.059 0.093 0.000 0.901 31 L HN 0.109 8.339 8.230 -0.000 0.000 0.433 32 L N -1.518 119.698 121.223 -0.010 0.000 2.201 32 L HA -0.138 4.201 4.340 -0.003 0.000 0.212 32 L C 2.259 179.092 176.870 -0.061 0.000 1.105 32 L CA 0.584 55.415 54.840 -0.015 0.000 0.775 32 L CB -0.545 41.512 42.059 -0.004 0.000 0.913 32 L HN 0.176 8.406 8.230 -0.000 0.000 0.440 33 V N -0.238 119.622 119.914 -0.090 0.000 2.331 33 V HA -0.024 4.094 4.120 -0.003 0.000 0.242 33 V C 2.577 178.545 176.094 -0.209 0.000 1.034 33 V CA 1.730 63.962 62.300 -0.114 0.000 1.027 33 V CB -0.869 30.898 31.823 -0.094 0.000 0.667 33 V HN 0.470 8.660 8.190 -0.000 0.000 0.457 34 G N -0.925 107.677 108.800 -0.331 0.000 2.408 34 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 34 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 34 G C 0.450 174.762 174.900 -0.980 0.000 1.150 34 G CA 0.588 45.292 45.100 -0.661 0.000 0.776 34 G HN 0.584 8.874 8.290 -0.000 0.000 0.542 35 Y N 0.283 120.348 120.300 -0.392 0.000 2.748 35 Y HA 0.346 4.894 4.550 -0.003 0.000 0.359 35 Y C -1.751 173.714 175.900 -0.726 0.000 1.030 35 Y CA -2.673 54.864 58.100 -0.938 0.000 1.169 35 Y CB 1.715 39.423 38.460 -1.252 0.000 1.127 35 Y HN 0.007 8.287 8.280 -0.000 0.000 0.644 36 P HA -0.194 4.226 4.420 -0.000 0.000 0.221 36 P C 1.187 178.517 177.300 0.049 0.000 1.145 36 P CA 1.529 64.601 63.100 -0.046 0.000 0.795 36 P CB -0.075 31.648 31.700 0.038 0.000 0.775 37 W N 0.859 122.209 121.300 0.083 0.000 2.392 37 W HA -0.128 4.530 4.660 -0.003 0.000 0.279 37 W C 1.759 178.291 176.519 0.023 0.000 1.225 37 W CA 1.581 58.945 57.345 0.032 0.000 1.233 37 W CB -2.563 26.914 29.460 0.028 0.000 1.122 37 W HN -0.035 8.145 8.180 -0.000 0.000 0.561 38 T N -1.149 113.341 114.554 -0.106 0.000 3.025 38 T HA -0.195 4.153 4.350 -0.003 0.000 0.270 38 T C 1.489 176.301 174.700 0.187 0.000 1.126 38 T CA 1.547 63.691 62.100 0.072 0.000 1.105 38 T CB -0.582 68.300 68.868 0.023 0.000 0.884 38 T HN 0.498 8.738 8.240 -0.000 0.000 0.522 39 Q N 0.870 120.736 119.800 0.110 0.000 2.500 39 Q HA -0.007 4.331 4.340 -0.003 0.000 0.213 39 Q C 2.452 178.442 176.000 -0.017 0.000 0.974 39 Q CA 0.650 56.546 55.803 0.155 0.000 0.918 39 Q CB -0.228 28.568 28.738 0.097 0.000 0.980 39 Q HN 0.771 9.041 8.270 -0.000 0.000 0.505 40 R N -0.288 120.088 120.500 -0.208 0.000 2.193 40 R HA -0.125 4.213 4.340 -0.003 0.000 0.229 40 R C 0.986 176.909 176.300 -0.629 0.000 1.110 40 R CA 1.329 57.166 56.100 -0.439 0.000 0.988 40 R CB -0.410 29.528 30.300 -0.603 0.000 0.871 40 R HN 0.213 8.483 8.270 -0.000 0.000 0.458 41 F N -0.064 119.600 119.950 -0.476 0.000 2.789 41 F HA 0.232 4.759 4.527 -0.000 0.000 0.300 41 F C 0.433 175.579 175.800 -1.091 0.000 1.132 41 F CA 0.031 57.522 58.000 -0.849 0.000 1.404 41 F CB 0.358 38.656 39.000 -1.171 0.000 1.114 41 F HN -0.121 8.179 8.300 -0.000 0.000 0.584 42 F N 0.268 120.089 119.950 -0.215 0.000 2.831 42 F HA 0.196 4.721 4.527 -0.003 0.000 0.355 42 F C 1.375 177.033 175.800 -0.237 0.000 1.341 42 F CA -0.623 57.071 58.000 -0.509 0.000 1.201 42 F CB -0.385 38.087 39.000 -0.880 0.000 1.058 42 F HN 0.032 8.332 8.300 -0.000 0.000 0.514 43 E N -0.582 119.600 120.200 -0.030 0.000 2.478 43 E HA -0.113 4.235 4.350 -0.003 0.000 0.198 43 E C 1.475 178.134 176.600 0.098 0.000 1.046 43 E CA 1.147 57.568 56.400 0.034 0.000 0.870 43 E CB -0.108 29.591 29.700 -0.002 0.000 0.818 43 E HN 0.427 8.787 8.360 -0.000 0.000 0.527 44 S N -0.365 115.423 115.700 0.147 0.000 2.575 44 S HA 0.131 4.600 4.470 -0.003 0.000 0.215 44 S C 1.326 176.150 174.600 0.374 0.000 0.966 44 S CA -0.515 57.815 58.200 0.216 0.000 0.911 44 S CB -0.641 62.679 63.200 0.200 0.000 0.780 44 S HN 0.311 8.621 8.310 -0.000 0.000 0.514 45 F N 2.269 122.277 119.950 0.097 0.000 2.710 45 F HA 0.298 4.824 4.527 -0.003 0.000 0.298 45 F C 1.973 177.801 175.800 0.047 0.000 1.137 45 F CA 0.093 58.138 58.000 0.074 0.000 1.444 45 F CB 0.090 39.138 39.000 0.080 0.000 1.111 45 F HN 0.575 8.875 8.300 -0.000 0.000 0.580 46 G N 0.753 109.688 108.800 0.226 0.000 2.481 46 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.230 46 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.230 46 G C -0.952 174.015 174.900 0.111 0.000 1.210 46 G CA -0.300 44.876 45.100 0.127 0.000 0.936 46 G HN 0.180 8.470 8.290 -0.000 0.000 0.583 47 D N 1.241 121.688 120.400 0.078 0.000 2.346 47 D HA 0.451 5.090 4.640 -0.003 0.000 0.260 47 D C 1.236 177.574 176.300 0.063 0.000 1.252 47 D CA 0.241 54.276 54.000 0.059 0.000 0.895 47 D CB -0.018 40.805 40.800 0.038 0.000 1.097 47 D HN 0.482 8.852 8.370 -0.000 0.000 0.489 48 L N 2.984 124.244 121.223 0.062 0.000 3.229 48 L HA 0.094 4.433 4.340 -0.003 0.000 0.286 48 L C 1.943 178.834 176.870 0.034 0.000 1.239 48 L CA -0.173 54.700 54.840 0.055 0.000 1.035 48 L CB 0.135 42.240 42.059 0.076 0.000 1.408 48 L HN 0.375 8.605 8.230 -0.000 0.000 0.593 49 S N -0.821 114.896 115.700 0.029 0.000 2.419 49 S HA -0.079 4.389 4.470 -0.003 0.000 0.233 49 S C 1.061 175.668 174.600 0.011 0.000 1.016 49 S CA 1.173 59.385 58.200 0.020 0.000 0.974 49 S CB -0.473 62.738 63.200 0.018 0.000 0.786 49 S HN 0.531 8.841 8.310 -0.000 0.000 0.492 50 T N -3.717 110.842 114.554 0.007 0.000 2.865 50 T HA 0.602 4.950 4.350 -0.003 0.000 0.294 50 T C -2.752 171.943 174.700 -0.008 0.000 1.119 50 T CA -1.724 60.374 62.100 -0.002 0.000 1.007 50 T CB 1.391 70.257 68.868 -0.003 0.000 1.225 50 T HN -0.179 8.061 8.240 -0.000 0.000 0.515 51 P HA -0.056 4.364 4.420 -0.000 0.000 0.215 51 P C 1.029 178.318 177.300 -0.018 0.000 1.157 51 P CA 1.174 64.259 63.100 -0.025 0.000 0.868 51 P CB -0.017 31.663 31.700 -0.033 0.000 0.788 52 D N -0.518 119.874 120.400 -0.014 0.000 2.144 52 D HA -0.094 4.544 4.640 -0.003 0.000 0.200 52 D C 1.983 178.279 176.300 -0.006 0.000 0.978 52 D CA 1.456 55.449 54.000 -0.012 0.000 0.833 52 D CB -0.519 40.274 40.800 -0.011 0.000 0.961 52 D HN 0.089 8.459 8.370 -0.000 0.000 0.470 53 A N 0.907 123.726 122.820 -0.001 0.000 1.972 53 A HA -0.116 4.203 4.320 -0.003 0.000 0.219 53 A C 2.525 180.117 177.584 0.013 0.000 1.169 53 A CA 1.086 53.128 52.037 0.008 0.000 0.635 53 A CB -0.522 18.486 19.000 0.014 0.000 0.810 53 A HN 0.127 8.277 8.150 -0.000 0.000 0.446 54 V N -0.338 119.581 119.914 0.009 0.000 2.273 54 V HA -0.193 3.926 4.120 -0.003 0.000 0.242 54 V C 2.593 178.688 176.094 0.001 0.000 1.035 54 V CA 1.728 64.036 62.300 0.012 0.000 1.013 54 V CB -0.622 31.202 31.823 0.001 0.000 0.652 54 V HN 0.466 8.656 8.190 -0.000 0.000 0.452 55 M N 0.770 120.364 119.600 -0.010 0.000 2.195 55 M HA -0.114 4.364 4.480 -0.003 0.000 0.260 55 M C 2.041 178.333 176.300 -0.012 0.000 1.066 55 M CA 2.095 57.386 55.300 -0.014 0.000 1.089 55 M CB -1.677 30.912 32.600 -0.020 0.000 1.377 55 M HN 0.465 8.755 8.290 -0.000 0.000 0.411 56 G N -0.551 108.243 108.800 -0.011 0.000 2.986 56 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.213 56 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.213 56 G C 0.628 175.518 174.900 -0.017 0.000 1.156 56 G CA -0.283 44.809 45.100 -0.014 0.000 0.763 56 G HN 0.401 8.691 8.290 -0.000 0.000 0.547 57 N N 1.827 120.519 118.700 -0.013 0.000 2.414 57 N HA 0.042 4.781 4.740 -0.003 0.000 0.268 57 N C -0.912 174.564 175.510 -0.055 0.000 1.286 57 N CA -1.364 51.673 53.050 -0.022 0.000 0.896 57 N CB 1.903 40.394 38.487 0.007 0.000 1.093 57 N HN 0.001 8.381 8.380 -0.000 0.000 0.480 58 P HA -0.168 4.252 4.420 -0.000 0.000 0.216 58 P C 0.681 177.892 177.300 -0.149 0.000 1.150 58 P CA 1.541 64.590 63.100 -0.084 0.000 0.837 58 P CB 0.387 32.046 31.700 -0.069 0.000 0.786 59 K N -0.390 119.860 120.400 -0.249 0.000 2.097 59 K HA -0.039 4.279 4.320 -0.003 0.000 0.205 59 K C 2.158 178.433 176.600 -0.541 0.000 1.050 59 K CA 1.015 56.976 56.287 -0.543 0.000 0.938 59 K CB -0.630 31.309 32.500 -0.935 0.000 0.718 59 K HN 0.007 8.257 8.250 -0.000 0.000 0.442 60 V N 2.146 121.914 119.914 -0.243 0.000 2.358 60 V HA -0.226 3.893 4.120 -0.003 0.000 0.246 60 V C 2.089 178.182 176.094 -0.000 0.000 1.047 60 V CA 1.620 63.919 62.300 -0.001 0.000 1.035 60 V CB -0.348 31.501 31.823 0.044 0.000 0.658 60 V HN 0.283 8.473 8.190 -0.000 0.000 0.452 61 K N 0.389 120.765 120.400 -0.040 0.000 2.057 61 K HA -0.117 4.202 4.320 -0.003 0.000 0.207 61 K C 2.322 178.913 176.600 -0.015 0.000 1.049 61 K CA 1.535 57.808 56.287 -0.024 0.000 0.931 61 K CB -0.430 32.050 32.500 -0.032 0.000 0.714 61 K HN 0.466 8.716 8.250 -0.000 0.000 0.440 62 A N 1.019 123.820 122.820 -0.033 0.000 1.898 62 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 62 A C 1.993 179.605 177.584 0.046 0.000 1.181 62 A CA 1.722 53.752 52.037 -0.012 0.000 0.620 62 A CB -0.694 18.274 19.000 -0.054 0.000 0.819 62 A HN 0.342 8.492 8.150 -0.000 0.000 0.442 63 H N -0.481 118.577 119.070 -0.019 0.000 2.326 63 H HA 0.032 4.586 4.556 -0.002 0.000 0.301 63 H C 2.230 177.611 175.328 0.090 0.000 1.081 63 H CA 1.708 57.813 56.048 0.095 0.000 1.334 63 H CB -0.577 29.338 29.762 0.254 0.000 1.385 63 H HN 0.348 8.628 8.280 -0.000 0.000 0.504 64 G N 0.817 109.643 108.800 0.043 0.000 2.469 64 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.219 64 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.219 64 G C 1.699 176.583 174.900 -0.027 0.000 1.150 64 G CA 1.064 46.160 45.100 -0.008 0.000 0.763 64 G HN 0.473 8.763 8.290 -0.000 0.000 0.561 65 K N 0.781 121.174 120.400 -0.012 0.000 2.097 65 K HA -0.072 4.246 4.320 -0.003 0.000 0.205 65 K C 2.359 178.967 176.600 0.015 0.000 1.050 65 K CA 1.533 57.824 56.287 0.007 0.000 0.938 65 K CB -0.260 32.245 32.500 0.009 0.000 0.718 65 K HN 0.341 8.591 8.250 -0.000 0.000 0.442 66 K N 0.651 121.036 120.400 -0.025 0.000 2.001 66 K HA -0.094 4.224 4.320 -0.003 0.000 0.208 66 K C 2.053 178.645 176.600 -0.014 0.000 1.048 66 K CA 1.365 57.639 56.287 -0.023 0.000 0.932 66 K CB -0.062 32.402 32.500 -0.060 0.000 0.715 66 K HN -0.002 8.248 8.250 -0.000 0.000 0.437 67 V N 1.994 121.845 119.914 -0.106 0.000 2.282 67 V HA -0.282 3.836 4.120 -0.003 0.000 0.249 67 V C 2.374 178.534 176.094 0.109 0.000 1.057 67 V CA 1.668 63.962 62.300 -0.010 0.000 1.032 67 V CB -0.330 31.459 31.823 -0.056 0.000 0.645 67 V HN 0.424 8.614 8.190 -0.000 0.000 0.447 68 L N -0.099 121.184 121.223 0.099 0.000 2.291 68 L HA -0.042 4.296 4.340 -0.003 0.000 0.214 68 L C 2.426 179.479 176.870 0.305 0.000 1.120 68 L CA 1.450 56.410 54.840 0.200 0.000 0.799 68 L CB -0.977 41.166 42.059 0.140 0.000 0.925 68 L HN 0.503 8.733 8.230 -0.000 0.000 0.446 69 G N -0.440 108.481 108.800 0.202 0.000 2.433 69 G HA2 -0.283 3.676 3.960 -0.003 0.000 0.216 69 G HA3 -0.283 3.676 3.960 -0.003 0.000 0.216 69 G C 1.707 176.740 174.900 0.222 0.000 1.186 69 G CA 0.780 45.996 45.100 0.193 0.000 0.779 69 G HN 0.482 8.772 8.290 -0.000 0.000 0.543 70 A N 0.219 123.172 122.820 0.223 0.000 1.902 70 A HA 0.076 4.395 4.320 -0.003 0.000 0.217 70 A C 2.195 180.001 177.584 0.370 0.000 1.181 70 A CA 1.539 53.728 52.037 0.254 0.000 0.623 70 A CB -0.556 18.610 19.000 0.277 0.000 0.818 70 A HN 0.419 8.569 8.150 -0.000 0.000 0.443 71 F N 1.288 121.379 119.950 0.236 0.000 2.134 71 F HA -0.182 4.344 4.527 -0.003 0.000 0.299 71 F C 2.543 178.408 175.800 0.109 0.000 1.097 71 F CA 1.944 60.068 58.000 0.207 0.000 1.264 71 F CB -0.132 38.929 39.000 0.102 0.000 1.001 71 F HN 0.211 8.511 8.300 -0.000 0.000 0.479 72 S N 0.194 116.138 115.700 0.407 0.000 2.382 72 S HA -0.217 4.251 4.470 -0.003 0.000 0.228 72 S C 1.455 176.104 174.600 0.081 0.000 1.027 72 S CA 1.539 59.917 58.200 0.295 0.000 0.991 72 S CB -0.500 63.020 63.200 0.534 0.000 0.823 72 S HN 0.447 8.757 8.310 -0.000 0.000 0.469 73 D N 1.174 121.631 120.400 0.094 0.000 2.178 73 D HA -0.008 4.630 4.640 -0.003 0.000 0.201 73 D C 2.110 178.403 176.300 -0.012 0.000 0.980 73 D CA 1.088 55.113 54.000 0.042 0.000 0.842 73 D CB -0.779 40.031 40.800 0.017 0.000 0.948 73 D HN 0.454 8.824 8.370 -0.000 0.000 0.472 74 G N 0.523 109.253 108.800 -0.116 0.000 2.422 74 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.218 74 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.218 74 G C 1.504 176.280 174.900 -0.206 0.000 1.146 74 G CA 0.054 45.048 45.100 -0.178 0.000 0.769 74 G HN 0.258 8.548 8.290 -0.000 0.000 0.547 75 L N 0.586 121.616 121.223 -0.323 0.000 2.456 75 L HA 0.048 4.386 4.340 -0.003 0.000 0.224 75 L C 2.811 179.517 176.870 -0.273 0.000 1.148 75 L CA 0.971 55.583 54.840 -0.380 0.000 0.825 75 L CB -0.272 41.447 42.059 -0.565 0.000 0.937 75 L HN 0.373 8.603 8.230 -0.000 0.000 0.450 76 A N -1.751 120.906 122.820 -0.270 0.000 2.308 76 A HA 0.028 4.346 4.320 -0.003 0.000 0.217 76 A C 0.462 177.586 177.584 -0.767 0.000 1.216 76 A CA 0.086 51.856 52.037 -0.445 0.000 0.864 76 A CB -0.306 18.425 19.000 -0.448 0.000 0.902 76 A HN 0.516 8.666 8.150 -0.000 0.000 0.499 77 H N -1.437 117.538 119.070 -0.158 0.000 2.790 77 H HA 0.287 4.841 4.556 -0.003 0.000 0.232 77 H C 0.600 175.839 175.328 -0.149 0.000 1.313 77 H CA -0.514 55.444 56.048 -0.150 0.000 1.011 77 H CB 0.333 29.990 29.762 -0.175 0.000 2.105 77 H HN 0.162 8.442 8.280 -0.000 0.000 0.580 78 L N 0.570 121.728 121.223 -0.108 0.000 2.349 78 L HA -0.140 4.198 4.340 -0.003 0.000 0.220 78 L C 1.362 178.183 176.870 -0.082 0.000 1.130 78 L CA 1.548 56.316 54.840 -0.119 0.000 0.791 78 L CB -0.160 41.803 42.059 -0.161 0.000 0.918 78 L HN 0.434 8.664 8.230 -0.000 0.000 0.444 79 D N -1.293 119.070 120.400 -0.061 0.000 2.213 79 D HA -0.054 4.584 4.640 -0.003 0.000 0.205 79 D C 0.706 176.983 176.300 -0.037 0.000 0.961 79 D CA 0.649 54.621 54.000 -0.047 0.000 0.853 79 D CB 0.144 40.920 40.800 -0.039 0.000 0.967 79 D HN 0.183 8.553 8.370 -0.000 0.000 0.496 80 N N 0.003 118.686 118.700 -0.028 0.000 2.733 80 N HA 0.146 4.885 4.740 -0.003 0.000 0.271 80 N C 0.472 175.942 175.510 -0.067 0.000 1.720 80 N CA -0.044 52.976 53.050 -0.049 0.000 0.803 80 N CB 0.120 38.577 38.487 -0.050 0.000 1.208 80 N HN -0.064 8.316 8.380 -0.000 0.000 0.498 81 L N 0.518 121.716 121.223 -0.043 0.000 2.056 81 L HA -0.055 4.284 4.340 -0.003 0.000 0.207 81 L C 2.063 178.946 176.870 0.023 0.000 1.078 81 L CA 0.953 55.811 54.840 0.031 0.000 0.749 81 L CB -0.133 41.965 42.059 0.066 0.000 0.901 81 L HN 0.356 8.586 8.230 -0.000 0.000 0.433 82 K N 0.142 120.476 120.400 -0.110 0.000 2.032 82 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 82 K C 2.119 178.582 176.600 -0.228 0.000 1.048 82 K CA 1.527 57.616 56.287 -0.330 0.000 0.927 82 K CB -0.592 31.612 32.500 -0.493 0.000 0.712 82 K HN 0.411 8.661 8.250 -0.000 0.000 0.441 83 G N 1.074 109.785 108.800 -0.148 0.000 2.433 83 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.216 83 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.216 83 G C 1.536 176.358 174.900 -0.130 0.000 1.186 83 G CA 1.377 46.416 45.100 -0.102 0.000 0.779 83 G HN 0.213 8.503 8.290 -0.000 0.000 0.543 84 T N 0.977 115.394 114.554 -0.228 0.000 2.665 84 T HA -0.148 4.201 4.350 -0.003 0.000 0.268 84 T C 1.855 176.288 174.700 -0.447 0.000 1.035 84 T CA 1.306 63.147 62.100 -0.432 0.000 1.151 84 T CB -0.362 68.138 68.868 -0.614 0.000 0.862 84 T HN 0.273 8.513 8.240 -0.000 0.000 0.438 85 F N 0.635 120.543 119.950 -0.070 0.000 2.732 85 F HA 0.432 4.958 4.527 -0.002 0.000 0.303 85 F C 2.183 178.020 175.800 0.062 0.000 1.110 85 F CA -0.324 57.659 58.000 -0.028 0.000 1.355 85 F CB -0.242 38.715 39.000 -0.071 0.000 1.081 85 F HN 0.107 8.407 8.300 -0.000 0.000 0.565 86 A N 0.487 123.446 122.820 0.232 0.000 1.883 86 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 86 A C 2.347 180.025 177.584 0.157 0.000 1.186 86 A CA 2.487 54.702 52.037 0.295 0.000 0.624 86 A CB -1.260 17.905 19.000 0.276 0.000 0.822 86 A HN 0.392 8.542 8.150 -0.000 0.000 0.444 87 T N -2.244 112.371 114.554 0.101 0.000 2.904 87 T HA -0.030 4.319 4.350 -0.003 0.000 0.267 87 T C 1.669 176.434 174.700 0.108 0.000 1.059 87 T CA 1.266 63.410 62.100 0.073 0.000 1.137 87 T CB -0.282 68.610 68.868 0.041 0.000 0.879 87 T HN 0.096 8.336 8.240 -0.000 0.000 0.467 88 L N 1.580 122.902 121.223 0.164 0.000 2.072 88 L HA 0.123 4.461 4.340 -0.003 0.000 0.205 88 L C 2.933 179.968 176.870 0.276 0.000 1.079 88 L CA 1.345 56.337 54.840 0.252 0.000 0.752 88 L CB -1.233 41.001 42.059 0.293 0.000 0.906 88 L HN 0.374 8.604 8.230 -0.000 0.000 0.436 89 S N -0.751 115.066 115.700 0.194 0.000 2.359 89 S HA -0.243 4.225 4.470 -0.003 0.000 0.224 89 S C 1.916 176.568 174.600 0.085 0.000 1.035 89 S CA 1.717 60.023 58.200 0.176 0.000 1.018 89 S CB -0.173 63.134 63.200 0.177 0.000 0.876 89 S HN 0.538 8.848 8.310 -0.000 0.000 0.448 90 E N 0.124 120.344 120.200 0.033 0.000 2.085 90 E HA -0.160 4.189 4.350 -0.003 0.000 0.194 90 E C 2.116 178.688 176.600 -0.046 0.000 0.994 90 E CA 1.381 57.762 56.400 -0.031 0.000 0.801 90 E CB -0.289 29.406 29.700 -0.008 0.000 0.743 90 E HN 0.461 8.821 8.360 -0.000 0.000 0.453 91 L N 0.401 121.635 121.223 0.018 0.000 2.017 91 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 91 L C 2.059 178.869 176.870 -0.101 0.000 1.073 91 L CA 1.936 56.756 54.840 -0.033 0.000 0.745 91 L CB -0.295 41.766 42.059 0.003 0.000 0.894 91 L HN 0.099 8.329 8.230 -0.000 0.000 0.432 92 H N -1.972 117.088 119.070 -0.018 0.000 2.387 92 H HA -0.206 4.348 4.556 -0.003 0.000 0.299 92 H C 2.346 177.606 175.328 -0.113 0.000 1.099 92 H CA 1.892 57.971 56.048 0.052 0.000 1.315 92 H CB -0.562 29.421 29.762 0.367 0.000 1.380 92 H HN 0.574 8.854 8.280 -0.000 0.000 0.513 93 C N 0.427 119.517 119.300 -0.350 0.000 2.610 93 C HA -0.109 4.349 4.460 -0.003 0.000 0.285 93 C C 2.331 177.121 174.990 -0.333 0.000 1.267 93 C CA 1.196 59.766 59.018 -0.746 0.000 1.716 93 C CB -0.540 26.499 27.740 -1.168 0.000 2.117 93 C HN 0.562 8.792 8.230 -0.000 0.000 0.481 94 D N 0.043 120.295 120.400 -0.245 0.000 2.144 94 D HA -0.061 4.578 4.640 -0.003 0.000 0.200 94 D C 2.120 178.272 176.300 -0.246 0.000 0.978 94 D CA 1.336 55.257 54.000 -0.131 0.000 0.833 94 D CB -0.236 40.554 40.800 -0.018 0.000 0.961 94 D HN 0.491 8.861 8.370 -0.000 0.000 0.470 95 K N -0.589 119.618 120.400 -0.321 0.000 2.306 95 K HA 0.267 4.585 4.320 -0.003 0.000 0.200 95 K C 2.039 178.303 176.600 -0.560 0.000 1.083 95 K CA 0.079 56.153 56.287 -0.354 0.000 0.959 95 K CB 0.335 32.727 32.500 -0.180 0.000 0.994 95 K HN -0.018 8.232 8.250 -0.000 0.000 0.492 96 L N 0.136 121.081 121.223 -0.463 0.000 2.307 96 L HA 0.073 4.412 4.340 -0.003 0.000 0.211 96 L C -0.290 176.431 176.870 -0.249 0.000 1.099 96 L CA 0.173 54.813 54.840 -0.333 0.000 0.816 96 L CB -0.495 41.379 42.059 -0.308 0.000 0.952 96 L HN 0.380 8.610 8.230 -0.000 0.000 0.455 97 H N -0.804 118.278 119.070 0.019 0.000 2.756 97 H HA -0.100 4.455 4.556 -0.003 0.000 0.315 97 H C -0.379 175.048 175.328 0.166 0.000 1.210 97 H CA 0.115 56.215 56.048 0.087 0.000 1.150 97 H CB -2.171 27.646 29.762 0.092 0.000 1.463 97 H HN 0.092 8.372 8.280 -0.000 0.000 0.427 98 V N 1.632 121.627 119.914 0.134 0.000 2.348 98 V HA 0.031 4.150 4.120 -0.003 0.000 0.270 98 V C 0.983 177.068 176.094 -0.015 0.000 1.037 98 V CA -0.569 61.647 62.300 -0.141 0.000 0.872 98 V CB 1.653 33.259 31.823 -0.362 0.000 1.002 98 V HN 0.322 8.512 8.190 -0.000 0.000 0.464 99 D N 8.111 128.518 120.400 0.012 0.000 2.472 99 D HA 0.053 4.691 4.640 -0.003 0.000 0.248 99 D C -1.418 174.614 176.300 -0.447 0.000 1.174 99 D CA -1.565 52.377 54.000 -0.097 0.000 0.883 99 D CB 1.734 42.556 40.800 0.036 0.000 1.149 99 D HN 0.233 8.603 8.370 -0.000 0.000 0.488 100 P HA -0.150 4.270 4.420 -0.000 0.000 0.221 100 P C 0.970 177.981 177.300 -0.482 0.000 1.145 100 P CA 0.793 63.432 63.100 -0.770 0.000 0.795 100 P CB 0.261 31.645 31.700 -0.528 0.000 0.775 101 E N 0.536 120.564 120.200 -0.287 0.000 2.209 101 E HA -0.211 4.138 4.350 -0.003 0.000 0.196 101 E C 1.514 178.016 176.600 -0.163 0.000 0.993 101 E CA 1.527 57.838 56.400 -0.148 0.000 0.819 101 E CB -1.165 28.499 29.700 -0.060 0.000 0.745 101 E HN 0.279 8.639 8.360 -0.000 0.000 0.477 102 N N -1.048 117.485 118.700 -0.278 0.000 2.166 102 N HA -0.139 4.599 4.740 -0.003 0.000 0.186 102 N C 1.149 176.558 175.510 -0.167 0.000 1.019 102 N CA 1.377 54.285 53.050 -0.236 0.000 0.856 102 N CB -0.223 38.087 38.487 -0.296 0.000 0.993 102 N HN 0.171 8.551 8.380 -0.000 0.000 0.426 103 F N 1.275 121.179 119.950 -0.077 0.000 2.234 103 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 103 F C 2.128 177.888 175.800 -0.067 0.000 1.087 103 F CA 0.754 58.700 58.000 -0.090 0.000 1.340 103 F CB -0.527 38.392 39.000 -0.136 0.000 1.031 103 F HN 0.074 8.374 8.300 -0.000 0.000 0.500 104 R N 0.428 120.967 120.500 0.065 0.000 2.119 104 R HA 0.020 4.358 4.340 -0.003 0.000 0.222 104 R C 2.100 178.390 176.300 -0.017 0.000 1.088 104 R CA 0.948 57.066 56.100 0.030 0.000 0.984 104 R CB -1.025 29.282 30.300 0.011 0.000 0.884 104 R HN 0.318 8.588 8.270 -0.000 0.000 0.447 105 L N 1.051 122.223 121.223 -0.085 0.000 2.017 105 L HA -0.178 4.160 4.340 -0.003 0.000 0.208 105 L C 2.536 179.357 176.870 -0.082 0.000 1.073 105 L CA 0.882 55.602 54.840 -0.200 0.000 0.745 105 L CB -0.526 41.298 42.059 -0.391 0.000 0.894 105 L HN 0.125 8.355 8.230 -0.000 0.000 0.432 106 L N 0.397 121.610 121.223 -0.017 0.000 2.079 106 L HA -0.121 4.217 4.340 -0.003 0.000 0.210 106 L C 2.344 179.223 176.870 0.014 0.000 1.081 106 L CA 2.131 56.985 54.840 0.023 0.000 0.752 106 L CB -1.081 41.015 42.059 0.063 0.000 0.896 106 L HN 0.165 8.395 8.230 -0.000 0.000 0.433 107 G N -0.870 107.952 108.800 0.037 0.000 2.418 107 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.217 107 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.217 107 G C 1.454 176.389 174.900 0.059 0.000 1.158 107 G CA 0.844 45.978 45.100 0.058 0.000 0.771 107 G HN 0.455 8.745 8.290 -0.000 0.000 0.545 108 N N 0.334 119.064 118.700 0.050 0.000 2.142 108 N HA -0.083 4.655 4.740 -0.003 0.000 0.186 108 N C 2.351 177.900 175.510 0.064 0.000 1.023 108 N CA 1.002 54.093 53.050 0.067 0.000 0.852 108 N CB -0.532 37.991 38.487 0.061 0.000 0.998 108 N HN 0.188 8.568 8.380 -0.000 0.000 0.424 109 V N 1.593 121.543 119.914 0.059 0.000 2.295 109 V HA -0.191 3.928 4.120 -0.003 0.000 0.246 109 V C 2.412 178.499 176.094 -0.012 0.000 1.049 109 V CA 1.126 63.456 62.300 0.050 0.000 1.024 109 V CB -0.574 31.294 31.823 0.075 0.000 0.648 109 V HN 0.196 8.386 8.190 -0.000 0.000 0.447 110 L N -0.049 121.155 121.223 -0.032 0.000 2.042 110 L HA -0.152 4.187 4.340 -0.003 0.000 0.210 110 L C 2.353 179.165 176.870 -0.096 0.000 1.076 110 L CA 1.922 56.710 54.840 -0.086 0.000 0.749 110 L CB -0.511 41.464 42.059 -0.139 0.000 0.893 110 L HN 0.126 8.357 8.230 -0.000 0.000 0.432 111 V N -1.091 118.809 119.914 -0.024 0.000 2.332 111 V HA -0.363 3.756 4.120 -0.003 0.000 0.248 111 V C 2.608 178.615 176.094 -0.144 0.000 1.055 111 V CA 1.928 64.214 62.300 -0.023 0.000 1.038 111 V CB -0.792 31.134 31.823 0.172 0.000 0.651 111 V HN 0.677 8.867 8.190 -0.000 0.000 0.450 112 C N -0.847 118.421 119.300 -0.053 0.000 2.425 112 C HA -0.091 4.368 4.460 -0.003 0.000 0.277 112 C C 2.726 177.662 174.990 -0.089 0.000 1.280 112 C CA 0.682 59.670 59.018 -0.049 0.000 1.744 112 C CB -0.861 26.874 27.740 -0.008 0.000 1.989 112 C HN 0.446 8.676 8.230 -0.000 0.000 0.491 113 V N 1.028 120.871 119.914 -0.117 0.000 2.358 113 V HA -0.199 3.920 4.120 -0.003 0.000 0.246 113 V C 2.335 178.310 176.094 -0.198 0.000 1.047 113 V CA 1.805 64.036 62.300 -0.115 0.000 1.035 113 V CB -0.568 31.154 31.823 -0.170 0.000 0.658 113 V HN 0.552 8.742 8.190 -0.000 0.000 0.452 114 L N 0.056 121.063 121.223 -0.361 0.000 2.083 114 L HA -0.136 4.203 4.340 -0.003 0.000 0.209 114 L C 2.715 179.275 176.870 -0.516 0.000 1.083 114 L CA 1.475 56.044 54.840 -0.452 0.000 0.752 114 L CB -0.824 40.771 42.059 -0.772 0.000 0.899 114 L HN 0.357 8.587 8.230 -0.000 0.000 0.433 115 A N -0.972 121.440 122.820 -0.679 0.000 1.898 115 A HA -0.265 4.054 4.320 -0.003 0.000 0.216 115 A C 2.254 179.842 177.584 0.007 0.000 1.181 115 A CA 1.549 53.400 52.037 -0.310 0.000 0.620 115 A CB -0.964 17.988 19.000 -0.081 0.000 0.819 115 A HN 0.489 8.639 8.150 -0.000 0.000 0.442 116 H N -1.220 117.816 119.070 -0.056 0.000 2.319 116 H HA -0.202 4.353 4.556 -0.002 0.000 0.297 116 H C 2.066 177.392 175.328 -0.003 0.000 1.097 116 H CA 2.130 58.185 56.048 0.012 0.000 1.285 116 H CB -0.145 29.660 29.762 0.072 0.000 1.368 116 H HN 0.732 9.012 8.280 -0.000 0.000 0.495 117 H N -1.406 117.513 119.070 -0.252 0.000 2.333 117 H HA -0.088 4.466 4.556 -0.003 0.000 0.302 117 H C 1.784 176.784 175.328 -0.547 0.000 1.075 117 H CA 1.080 56.839 56.048 -0.481 0.000 1.348 117 H CB -0.038 29.363 29.762 -0.602 0.000 1.393 117 H HN 0.336 8.616 8.280 -0.000 0.000 0.509 118 F N 0.654 120.606 119.950 0.004 0.000 2.776 118 F HA 0.134 4.659 4.527 -0.003 0.000 0.300 118 F C 1.911 177.739 175.800 0.048 0.000 1.116 118 F CA 0.360 58.380 58.000 0.032 0.000 1.375 118 F CB 0.152 39.203 39.000 0.084 0.000 1.109 118 F HN 0.253 8.553 8.300 -0.000 0.000 0.585 119 G N 1.537 110.421 108.800 0.140 0.000 2.634 119 G HA2 -0.478 3.480 3.960 -0.003 0.000 0.309 119 G HA3 -0.478 3.480 3.960 -0.003 0.000 0.309 119 G C 1.451 176.464 174.900 0.188 0.000 1.265 119 G CA 0.651 45.820 45.100 0.116 0.000 0.998 119 G HN 0.316 8.606 8.290 -0.000 0.000 0.551 120 K N 1.582 122.064 120.400 0.137 0.000 2.281 120 K HA -0.113 4.205 4.320 -0.003 0.000 0.203 120 K C 2.141 178.829 176.600 0.147 0.000 1.046 120 K CA 2.478 58.841 56.287 0.125 0.000 0.938 120 K CB -0.339 32.211 32.500 0.082 0.000 0.737 120 K HN 0.730 8.980 8.250 -0.000 0.000 0.458 121 E N -0.575 119.742 120.200 0.195 0.000 2.274 121 E HA -0.097 4.251 4.350 -0.003 0.000 0.194 121 E C -0.260 176.465 176.600 0.209 0.000 0.996 121 E CA 0.106 56.621 56.400 0.192 0.000 0.840 121 E CB -0.002 29.854 29.700 0.259 0.000 0.772 121 E HN 0.217 8.577 8.360 -0.000 0.000 0.491 122 F N 2.356 122.367 119.950 0.103 0.000 2.573 122 F HA 0.085 4.610 4.527 -0.003 0.000 0.349 122 F C 0.245 176.089 175.800 0.073 0.000 1.213 122 F CA -0.432 57.614 58.000 0.077 0.000 1.300 122 F CB -0.258 38.803 39.000 0.102 0.000 1.661 122 F HN -0.213 8.087 8.300 -0.000 0.000 0.616 123 T N 1.743 116.252 114.554 -0.076 0.000 2.813 123 T HA 0.187 4.535 4.350 -0.003 0.000 0.297 123 T C -1.560 173.048 174.700 -0.154 0.000 1.036 123 T CA -1.425 60.634 62.100 -0.069 0.000 1.044 123 T CB 1.104 69.949 68.868 -0.039 0.000 0.993 123 T HN 0.168 8.408 8.240 -0.000 0.000 0.535 124 P HA -0.094 4.326 4.420 -0.000 0.000 0.217 124 P C -1.405 175.839 177.300 -0.092 0.000 1.162 124 P CA 1.590 64.655 63.100 -0.059 0.000 0.901 124 P CB -1.191 30.500 31.700 -0.015 0.000 0.793 125 P HA -0.067 4.353 4.420 -0.000 0.000 0.220 125 P C 1.551 178.781 177.300 -0.118 0.000 1.148 125 P CA 0.936 63.989 63.100 -0.078 0.000 0.803 125 P CB -0.365 31.302 31.700 -0.055 0.000 0.782 126 V N -0.088 119.709 119.914 -0.195 0.000 2.488 126 V HA -0.198 3.921 4.120 -0.003 0.000 0.246 126 V C 2.736 178.639 176.094 -0.318 0.000 1.046 126 V CA 1.591 63.754 62.300 -0.228 0.000 1.053 126 V CB -1.052 30.615 31.823 -0.260 0.000 0.679 126 V HN 0.175 8.365 8.190 -0.000 0.000 0.458 127 Q N 0.361 119.824 119.800 -0.560 0.000 2.084 127 Q HA -0.218 4.120 4.340 -0.003 0.000 0.202 127 Q C 2.228 178.213 176.000 -0.025 0.000 0.978 127 Q CA 2.074 57.639 55.803 -0.396 0.000 0.844 127 Q CB -0.262 28.346 28.738 -0.217 0.000 0.898 127 Q HN 0.601 8.871 8.270 -0.000 0.000 0.426 128 A N 0.782 123.574 122.820 -0.047 0.000 1.940 128 A HA -0.123 4.195 4.320 -0.003 0.000 0.219 128 A C 2.257 179.842 177.584 0.002 0.000 1.176 128 A CA 1.723 53.761 52.037 0.000 0.000 0.631 128 A CB -0.857 18.136 19.000 -0.011 0.000 0.814 128 A HN 0.581 8.731 8.150 -0.000 0.000 0.446 129 A N -1.559 121.240 122.820 -0.034 0.000 1.873 129 A HA -0.032 4.286 4.320 -0.003 0.000 0.215 129 A C 2.076 179.601 177.584 -0.098 0.000 1.186 129 A CA 1.441 53.423 52.037 -0.092 0.000 0.616 129 A CB -0.788 18.119 19.000 -0.155 0.000 0.823 129 A HN 0.542 8.692 8.150 -0.000 0.000 0.442 130 Y N 0.450 120.765 120.300 0.026 0.000 2.224 130 Y HA -0.220 4.328 4.550 -0.003 0.000 0.289 130 Y C 2.852 178.823 175.900 0.118 0.000 1.146 130 Y CA 1.728 59.903 58.100 0.124 0.000 1.182 130 Y CB -0.094 38.539 38.460 0.290 0.000 0.983 130 Y HN 0.320 8.600 8.280 -0.000 0.000 0.524 131 Q N 0.549 120.480 119.800 0.219 0.000 2.061 131 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 131 Q C 2.081 178.137 176.000 0.093 0.000 0.984 131 Q CA 1.576 57.471 55.803 0.153 0.000 0.846 131 Q CB -0.416 28.391 28.738 0.115 0.000 0.902 131 Q HN 0.497 8.767 8.270 -0.000 0.000 0.421 132 K N 0.002 120.431 120.400 0.047 0.000 2.063 132 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 132 K C 2.221 178.817 176.600 -0.007 0.000 1.048 132 K CA 1.322 57.616 56.287 0.012 0.000 0.928 132 K CB -0.101 32.388 32.500 -0.019 0.000 0.713 132 K HN -0.004 8.246 8.250 -0.000 0.000 0.442 133 V N 1.286 121.186 119.914 -0.024 0.000 2.307 133 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 133 V C 2.379 178.485 176.094 0.020 0.000 1.045 133 V CA 1.858 64.122 62.300 -0.061 0.000 1.024 133 V CB -0.522 31.200 31.823 -0.169 0.000 0.651 133 V HN 0.251 8.441 8.190 -0.000 0.000 0.449 134 V N -0.558 119.445 119.914 0.148 0.000 2.490 134 V HA -0.130 3.988 4.120 -0.003 0.000 0.250 134 V C 2.446 178.594 176.094 0.090 0.000 1.061 134 V CA 1.906 64.325 62.300 0.198 0.000 1.064 134 V CB -1.329 30.636 31.823 0.237 0.000 0.670 134 V HN 0.378 8.568 8.190 -0.000 0.000 0.461 135 A N 1.421 124.277 122.820 0.061 0.000 1.898 135 A HA 0.102 4.420 4.320 -0.003 0.000 0.216 135 A C 2.421 180.004 177.584 -0.001 0.000 1.181 135 A CA 1.841 53.898 52.037 0.032 0.000 0.620 135 A CB -1.525 17.496 19.000 0.034 0.000 0.819 135 A HN 0.695 8.845 8.150 -0.000 0.000 0.442 136 G N -0.517 108.271 108.800 -0.020 0.000 2.418 136 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.217 136 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.217 136 G C 1.503 176.352 174.900 -0.085 0.000 1.158 136 G CA 1.307 46.379 45.100 -0.046 0.000 0.771 136 G HN 0.315 8.605 8.290 -0.000 0.000 0.545 137 V N 1.474 121.313 119.914 -0.125 0.000 2.358 137 V HA -0.096 4.022 4.120 -0.003 0.000 0.246 137 V C 3.324 179.231 176.094 -0.313 0.000 1.047 137 V CA 1.942 64.072 62.300 -0.283 0.000 1.035 137 V CB -0.837 30.792 31.823 -0.323 0.000 0.658 137 V HN 0.473 8.663 8.190 -0.000 0.000 0.452 138 A N 0.406 123.142 122.820 -0.141 0.000 1.908 138 A HA -0.294 4.024 4.320 -0.003 0.000 0.218 138 A C 2.035 179.593 177.584 -0.045 0.000 1.181 138 A CA 2.417 54.416 52.037 -0.064 0.000 0.627 138 A CB -0.902 18.134 19.000 0.060 0.000 0.818 138 A HN 0.708 8.858 8.150 -0.000 0.000 0.445 139 N N 0.013 118.694 118.700 -0.032 0.000 2.120 139 N HA -0.076 4.663 4.740 -0.003 0.000 0.188 139 N C 1.969 177.490 175.510 0.020 0.000 1.024 139 N CA 1.056 54.110 53.050 0.006 0.000 0.852 139 N CB -0.266 38.224 38.487 0.006 0.000 1.003 139 N HN 0.502 8.882 8.380 -0.000 0.000 0.424 140 A N 1.120 123.912 122.820 -0.046 0.000 1.933 140 A HA -0.062 4.256 4.320 -0.003 0.000 0.218 140 A C 2.068 179.695 177.584 0.073 0.000 1.175 140 A CA 1.000 53.034 52.037 -0.005 0.000 0.628 140 A CB -0.601 18.406 19.000 0.012 0.000 0.814 140 A HN 0.211 8.361 8.150 -0.000 0.000 0.444 141 L N -1.270 119.832 121.223 -0.200 0.000 2.376 141 L HA -0.052 4.286 4.340 -0.003 0.000 0.219 141 L C 2.542 179.452 176.870 0.067 0.000 1.133 141 L CA 0.692 55.344 54.840 -0.313 0.000 0.816 141 L CB -0.114 41.261 42.059 -1.139 0.000 0.933 141 L HN 0.453 8.683 8.230 -0.000 0.000 0.449 142 A N -1.277 121.630 122.820 0.146 0.000 2.252 142 A HA -0.072 4.247 4.320 -0.003 0.000 0.213 142 A C 1.864 179.619 177.584 0.286 0.000 1.188 142 A CA 0.378 52.525 52.037 0.183 0.000 0.863 142 A CB -0.577 18.430 19.000 0.012 0.000 0.893 142 A HN 0.613 8.763 8.150 -0.000 0.000 0.495 143 H N -0.041 119.128 119.070 0.165 0.000 2.426 143 H HA -0.019 4.536 4.556 -0.003 0.000 0.298 143 H C 1.105 176.545 175.328 0.187 0.000 1.107 143 H CA 1.963 58.096 56.048 0.142 0.000 1.298 143 H CB 0.093 29.908 29.762 0.089 0.000 1.377 143 H HN 0.157 8.437 8.280 -0.000 0.000 0.519 144 K N 0.518 120.747 120.400 -0.285 0.000 2.417 144 K HA 0.044 4.363 4.320 -0.003 0.000 0.196 144 K C -0.636 176.020 176.600 0.093 0.000 1.023 144 K CA -0.190 55.966 56.287 -0.218 0.000 1.122 144 K CB -0.001 32.318 32.500 -0.302 0.000 0.850 144 K HN 0.396 8.646 8.250 -0.000 0.000 0.521 145 Y N 1.277 121.607 120.300 0.048 0.000 2.397 145 Y HA -0.006 4.542 4.550 -0.003 0.000 0.335 145 Y C 1.127 177.097 175.900 0.118 0.000 1.213 145 Y CA 0.167 58.309 58.100 0.069 0.000 1.391 145 Y CB 0.591 39.080 38.460 0.048 0.000 1.293 145 Y HN 0.290 8.570 8.280 -0.000 0.000 0.557 146 H N 0.000 119.146 119.070 0.127 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.076 0.000 1.023 146 H CB 0.000 29.778 29.762 0.026 0.000 1.292 146 H HN 0.000 8.280 8.280 -0.000 0.000 0.496