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 1gfh_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAYNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.569 176.600 -0.052 0.000 0.988 1 K CA 0.000 56.219 56.287 -0.113 0.000 0.838 1 K CB 0.000 32.344 32.500 -0.261 0.000 1.064 2 V N 5.460 125.337 119.914 -0.061 0.000 2.311 2 V HA 0.397 4.519 4.120 0.004 0.000 0.275 2 V C -0.253 175.861 176.094 0.033 0.000 1.022 2 V CA -0.563 61.765 62.300 0.047 0.000 0.830 2 V CB 0.205 32.049 31.823 0.036 0.000 1.012 2 V HN 0.570 8.760 8.190 -0.000 0.000 0.452 3 F N 2.530 122.494 119.950 0.023 0.000 2.496 3 F HA 0.236 4.765 4.527 0.003 0.000 0.344 3 F C 1.193 176.979 175.800 -0.023 0.000 1.155 3 F CA 0.163 58.142 58.000 -0.034 0.000 1.302 3 F CB 0.642 39.572 39.000 -0.116 0.000 1.159 3 F HN 0.451 8.751 8.300 -0.000 0.000 0.595 4 E N 1.493 121.766 120.200 0.121 0.000 2.283 4 E HA 0.187 4.539 4.350 0.004 0.000 0.271 4 E C 0.935 177.495 176.600 -0.066 0.000 1.031 4 E CA -0.655 55.779 56.400 0.055 0.000 0.868 4 E CB 1.285 31.001 29.700 0.026 0.000 1.094 4 E HN 0.540 8.900 8.360 -0.000 0.000 0.401 5 R N 1.411 121.852 120.500 -0.098 0.000 2.154 5 R HA -0.249 4.093 4.340 0.004 0.000 0.236 5 R C 1.811 178.002 176.300 -0.183 0.000 1.121 5 R CA 2.520 58.475 56.100 -0.241 0.000 0.915 5 R CB -0.598 29.694 30.300 -0.013 0.000 0.856 5 R HN 0.685 8.955 8.270 -0.000 0.000 0.431 6 c N 0.600 119.160 118.600 -0.067 0.000 2.422 6 c HA -0.041 4.532 4.570 0.004 0.000 0.279 6 c C 2.572 176.644 174.090 -0.031 0.000 1.305 6 c CA 0.796 57.102 56.329 -0.039 0.000 1.757 6 c CB -0.951 41.553 42.510 -0.010 0.000 1.962 6 c HN 0.675 8.905 8.230 -0.000 0.000 0.499 7 E N 0.730 120.926 120.200 -0.007 0.000 2.031 7 E HA -0.250 4.103 4.350 0.004 0.000 0.193 7 E C 2.072 178.707 176.600 0.059 0.000 0.994 7 E CA 1.252 57.685 56.400 0.056 0.000 0.800 7 E CB -0.232 29.531 29.700 0.105 0.000 0.752 7 E HN 0.492 8.852 8.360 -0.000 0.000 0.447 8 L N 1.041 122.246 121.223 -0.030 0.000 2.046 8 L HA -0.112 4.231 4.340 0.004 0.000 0.208 8 L C 2.331 179.058 176.870 -0.239 0.000 1.077 8 L CA 2.231 56.889 54.840 -0.303 0.000 0.747 8 L CB -0.819 40.881 42.059 -0.598 0.000 0.896 8 L HN 0.211 8.441 8.230 -0.000 0.000 0.432 9 A N -0.362 122.363 122.820 -0.158 0.000 1.883 9 A HA -0.244 4.079 4.320 0.004 0.000 0.217 9 A C 2.429 179.982 177.584 -0.051 0.000 1.186 9 A CA 1.991 53.981 52.037 -0.078 0.000 0.624 9 A CB -0.573 18.410 19.000 -0.029 0.000 0.822 9 A HN 0.518 8.668 8.150 -0.000 0.000 0.444 10 R N -1.115 119.363 120.500 -0.036 0.000 2.092 10 R HA -0.070 4.272 4.340 0.004 0.000 0.231 10 R C 2.253 178.536 176.300 -0.028 0.000 1.119 10 R CA 1.683 57.773 56.100 -0.018 0.000 0.970 10 R CB -0.702 29.597 30.300 -0.002 0.000 0.864 10 R HN 0.548 8.818 8.270 -0.000 0.000 0.440 11 T N 1.761 116.290 114.554 -0.040 0.000 2.746 11 T HA -0.078 4.274 4.350 0.004 0.000 0.267 11 T C 1.910 176.551 174.700 -0.098 0.000 1.039 11 T CA 1.004 63.077 62.100 -0.046 0.000 1.142 11 T CB -0.127 68.723 68.868 -0.029 0.000 0.866 11 T HN 0.129 8.369 8.240 -0.000 0.000 0.444 12 L N 0.592 121.728 121.223 -0.144 0.000 2.083 12 L HA -0.077 4.266 4.340 0.004 0.000 0.209 12 L C 2.705 179.507 176.870 -0.113 0.000 1.083 12 L CA 1.310 56.053 54.840 -0.162 0.000 0.752 12 L CB -0.454 41.509 42.059 -0.161 0.000 0.899 12 L HN 0.220 8.450 8.230 -0.000 0.000 0.433 13 K N 0.418 120.782 120.400 -0.059 0.000 2.057 13 K HA -0.208 4.114 4.320 0.004 0.000 0.207 13 K C 2.310 178.894 176.600 -0.027 0.000 1.049 13 K CA 1.284 57.557 56.287 -0.023 0.000 0.931 13 K CB 0.018 32.518 32.500 -0.000 0.000 0.714 13 K HN 0.059 8.309 8.250 -0.000 0.000 0.440 14 R N 0.289 120.770 120.500 -0.031 0.000 2.120 14 R HA -0.016 4.326 4.340 0.004 0.000 0.234 14 R C 1.884 178.162 176.300 -0.038 0.000 1.123 14 R CA 1.061 57.147 56.100 -0.024 0.000 0.975 14 R CB -0.043 30.247 30.300 -0.018 0.000 0.866 14 R HN 0.228 8.498 8.270 -0.000 0.000 0.446 15 L N -0.647 120.536 121.223 -0.067 0.000 2.599 15 L HA 0.158 4.501 4.340 0.004 0.000 0.230 15 L C 0.877 177.681 176.870 -0.110 0.000 1.141 15 L CA 0.456 55.239 54.840 -0.094 0.000 0.877 15 L CB 0.314 42.295 42.059 -0.131 0.000 1.009 15 L HN 0.507 8.737 8.230 -0.000 0.000 0.447 16 G N -0.531 108.225 108.800 -0.072 0.000 2.149 16 G HA2 -0.273 3.689 3.960 0.004 0.000 0.235 16 G HA3 -0.273 3.689 3.960 0.004 0.000 0.235 16 G C 0.729 175.607 174.900 -0.037 0.000 1.018 16 G CA 0.172 45.252 45.100 -0.033 0.000 0.728 16 G HN 0.139 8.429 8.290 -0.000 0.000 0.508 17 M N 0.139 119.673 119.600 -0.111 0.000 2.514 17 M HA 0.140 4.622 4.480 0.004 0.000 0.258 17 M C 0.861 177.257 176.300 0.160 0.000 1.119 17 M CA 0.176 55.376 55.300 -0.167 0.000 1.111 17 M CB -0.377 31.869 32.600 -0.591 0.000 1.390 17 M HN 0.263 8.553 8.290 -0.000 0.000 0.475 18 D N 1.389 121.869 120.400 0.134 0.000 2.346 18 D HA 0.264 4.906 4.640 0.004 0.000 0.267 18 D C 1.185 177.600 176.300 0.191 0.000 1.320 18 D CA 1.159 55.266 54.000 0.179 0.000 0.951 18 D CB 0.034 40.897 40.800 0.106 0.000 1.079 18 D HN 0.579 8.949 8.370 -0.000 0.000 0.509 19 G N 3.724 112.662 108.800 0.230 0.000 2.143 19 G HA2 -0.342 3.621 3.960 0.004 0.000 0.249 19 G HA3 -0.342 3.621 3.960 0.004 0.000 0.249 19 G C 0.285 175.280 174.900 0.158 0.000 0.981 19 G CA 0.218 45.409 45.100 0.150 0.000 0.665 19 G HN 0.611 8.901 8.290 -0.000 0.000 0.528 20 Y N 2.333 122.746 120.300 0.187 0.000 2.729 20 Y HA 0.329 4.882 4.550 0.004 0.000 0.331 20 Y C 1.539 177.519 175.900 0.133 0.000 1.208 20 Y CA 0.446 58.641 58.100 0.159 0.000 1.521 20 Y CB 0.345 38.922 38.460 0.196 0.000 1.233 20 Y HN 0.363 8.643 8.280 -0.000 0.000 0.539 21 R N 4.109 124.267 120.500 -0.571 0.000 3.502 21 R HA -0.221 4.121 4.340 0.004 0.000 0.266 21 R C 1.028 177.232 176.300 -0.160 0.000 1.077 21 R CA 1.007 56.887 56.100 -0.366 0.000 0.718 21 R CB -2.248 27.861 30.300 -0.318 0.000 1.120 21 R HN 1.441 9.711 8.270 -0.000 0.000 0.457 22 G N -0.554 108.182 108.800 -0.107 0.000 2.162 22 G HA2 -0.329 3.634 3.960 0.004 0.000 0.260 22 G HA3 -0.329 3.634 3.960 0.004 0.000 0.260 22 G C 0.267 175.123 174.900 -0.074 0.000 0.976 22 G CA 0.359 45.416 45.100 -0.070 0.000 0.655 22 G HN 0.428 8.718 8.290 -0.000 0.000 0.533 23 I N 2.612 123.137 120.570 -0.074 0.000 2.304 23 I HA 0.385 4.557 4.170 0.004 0.000 0.291 23 I C 1.194 177.271 176.117 -0.068 0.000 1.018 23 I CA -0.205 60.968 61.300 -0.211 0.000 1.260 23 I CB 1.402 39.054 38.000 -0.580 0.000 1.390 23 I HN 0.319 8.529 8.210 -0.000 0.000 0.475 24 S N 5.564 121.234 115.700 -0.051 0.000 2.579 24 S HA 0.073 4.546 4.470 0.004 0.000 0.275 24 S C 1.009 175.696 174.600 0.146 0.000 1.345 24 S CA -0.670 57.569 58.200 0.064 0.000 1.031 24 S CB 1.166 64.403 63.200 0.062 0.000 0.892 24 S HN 0.615 8.925 8.310 -0.000 0.000 0.529 25 L N 2.470 123.831 121.223 0.231 0.000 2.042 25 L HA -0.026 4.316 4.340 0.004 0.000 0.210 25 L C 2.619 179.632 176.870 0.238 0.000 1.076 25 L CA 2.423 57.441 54.840 0.297 0.000 0.749 25 L CB -1.525 40.642 42.059 0.181 0.000 0.893 25 L HN 0.968 9.198 8.230 -0.000 0.000 0.432 26 A N -0.909 122.014 122.820 0.172 0.000 2.019 26 A HA -0.205 4.118 4.320 0.004 0.000 0.219 26 A C 2.131 179.785 177.584 0.118 0.000 1.164 26 A CA 1.756 53.899 52.037 0.177 0.000 0.644 26 A CB -0.692 18.425 19.000 0.195 0.000 0.805 26 A HN 0.626 8.776 8.150 -0.000 0.000 0.449 27 N N -1.054 117.697 118.700 0.085 0.000 2.171 27 N HA -0.154 4.588 4.740 0.004 0.000 0.184 27 N C 1.634 177.156 175.510 0.020 0.000 1.021 27 N CA 1.360 54.451 53.050 0.069 0.000 0.854 27 N CB -0.348 38.123 38.487 -0.027 0.000 0.994 27 N HN 0.775 9.155 8.380 -0.000 0.000 0.426 28 W N 1.232 122.533 121.300 0.001 0.000 2.363 28 W HA -0.003 4.659 4.660 0.003 0.000 0.296 28 W C 2.421 178.962 176.519 0.036 0.000 1.212 28 W CA 0.145 57.467 57.345 -0.039 0.000 1.260 28 W CB -0.121 29.313 29.460 -0.043 0.000 1.131 28 W HN 0.011 8.191 8.180 -0.000 0.000 0.530 29 M N -0.755 118.987 119.600 0.237 0.000 2.086 29 M HA -0.200 4.283 4.480 0.004 0.000 0.261 29 M C 2.239 178.517 176.300 -0.036 0.000 1.067 29 M CA 1.280 56.666 55.300 0.145 0.000 1.116 29 M CB -1.952 30.741 32.600 0.156 0.000 1.348 29 M HN 0.200 8.490 8.290 -0.000 0.000 0.407 30 c N 0.664 119.037 118.600 -0.379 0.000 2.429 30 c HA -0.164 4.409 4.570 0.004 0.000 0.277 30 c C 2.825 176.891 174.090 -0.040 0.000 1.262 30 c CA 0.901 56.830 56.329 -0.666 0.000 1.733 30 c CB -1.272 40.907 42.510 -0.551 0.000 2.010 30 c HN 0.527 8.757 8.230 -0.000 0.000 0.483 31 L N 2.107 123.389 121.223 0.098 0.000 1.994 31 L HA 0.050 4.392 4.340 0.004 0.000 0.208 31 L C 2.682 179.631 176.870 0.131 0.000 1.071 31 L CA 2.748 57.672 54.840 0.141 0.000 0.745 31 L CB -1.082 40.968 42.059 -0.014 0.000 0.892 31 L HN 0.341 8.571 8.230 -0.000 0.000 0.431 32 A N -0.631 122.303 122.820 0.189 0.000 1.940 32 A HA -0.268 4.055 4.320 0.004 0.000 0.219 32 A C 2.334 179.867 177.584 -0.085 0.000 1.176 32 A CA 2.024 54.114 52.037 0.090 0.000 0.631 32 A CB -0.667 18.396 19.000 0.105 0.000 0.814 32 A HN 0.476 8.626 8.150 -0.000 0.000 0.446 33 K N -0.720 119.564 120.400 -0.194 0.000 2.009 33 K HA -0.185 4.137 4.320 0.004 0.000 0.210 33 K C 1.580 177.806 176.600 -0.622 0.000 1.049 33 K CA 2.084 57.938 56.287 -0.722 0.000 0.929 33 K CB -0.610 31.547 32.500 -0.572 0.000 0.714 33 K HN 0.646 8.896 8.250 -0.000 0.000 0.440 34 W N 1.012 122.242 121.300 -0.118 0.000 2.518 34 W HA 0.031 4.692 4.660 0.001 0.000 0.273 34 W C 2.111 178.612 176.519 -0.029 0.000 1.247 34 W CA 0.302 57.611 57.345 -0.060 0.000 1.288 34 W CB 0.142 29.584 29.460 -0.030 0.000 1.107 34 W HN 0.109 8.289 8.180 -0.000 0.000 0.586 35 E N -0.268 120.020 120.200 0.147 0.000 2.072 35 E HA -0.121 4.232 4.350 0.004 0.000 0.190 35 E C 1.926 178.563 176.600 0.061 0.000 0.982 35 E CA 1.843 58.323 56.400 0.133 0.000 0.803 35 E CB -0.371 29.409 29.700 0.133 0.000 0.755 35 E HN 0.343 8.703 8.360 -0.000 0.000 0.453 36 S N -2.785 112.895 115.700 -0.033 0.000 2.820 36 S HA 0.310 4.782 4.470 0.004 0.000 0.265 36 S C 1.219 175.737 174.600 -0.136 0.000 1.043 36 S CA 0.481 58.648 58.200 -0.056 0.000 1.245 36 S CB 0.925 64.106 63.200 -0.032 0.000 1.187 36 S HN 0.232 8.542 8.310 -0.000 0.000 0.673 37 G N 1.457 110.074 108.800 -0.305 0.000 2.198 37 G HA2 -0.309 3.653 3.960 0.004 0.000 0.257 37 G HA3 -0.309 3.653 3.960 0.004 0.000 0.257 37 G C 0.249 174.948 174.900 -0.335 0.000 1.042 37 G CA 0.005 44.838 45.100 -0.446 0.000 0.791 37 G HN 1.079 9.369 8.290 -0.000 0.000 0.502 38 Y N -2.989 117.265 120.300 -0.078 0.000 3.929 38 Y HA -0.249 4.305 4.550 0.005 0.000 0.225 38 Y C 0.921 176.845 175.900 0.040 0.000 1.200 38 Y CA 0.483 58.554 58.100 -0.048 0.000 1.791 38 Y CB -1.767 36.701 38.460 0.014 0.000 1.561 38 Y HN 0.588 8.868 8.280 -0.000 0.000 0.657 39 N N 1.123 119.880 118.700 0.094 0.000 2.444 39 N HA 0.219 4.961 4.740 0.004 0.000 0.262 39 N C 0.809 176.359 175.510 0.066 0.000 0.974 39 N CA 0.186 53.286 53.050 0.084 0.000 0.933 39 N CB 1.273 39.779 38.487 0.033 0.000 1.137 39 N HN 0.213 8.593 8.380 -0.000 0.000 0.498 40 T N 0.959 115.574 114.554 0.102 0.000 3.035 40 T HA 0.034 4.386 4.350 0.004 0.000 0.268 40 T C 1.224 175.971 174.700 0.078 0.000 1.109 40 T CA 0.841 62.991 62.100 0.084 0.000 1.119 40 T CB 0.001 68.945 68.868 0.127 0.000 0.900 40 T HN 0.469 8.709 8.240 -0.000 0.000 0.503 41 R N 0.997 121.536 120.500 0.065 0.000 2.280 41 R HA 0.484 4.827 4.340 0.004 0.000 0.195 41 R C 1.130 177.467 176.300 0.062 0.000 0.935 41 R CA 0.170 56.310 56.100 0.066 0.000 1.033 41 R CB -0.006 30.320 30.300 0.044 0.000 0.964 41 R HN 0.428 8.698 8.270 -0.000 0.000 0.489 42 A N 2.046 124.896 122.820 0.049 0.000 2.565 42 A HA 0.122 4.445 4.320 0.004 0.000 0.237 42 A C 0.492 178.091 177.584 0.025 0.000 1.053 42 A CA 0.624 52.681 52.037 0.034 0.000 0.755 42 A CB 0.036 19.053 19.000 0.028 0.000 0.980 42 A HN 0.325 8.475 8.150 -0.000 0.000 0.506 43 T N -0.284 114.263 114.554 -0.012 0.000 2.883 43 T HA 0.645 4.998 4.350 0.004 0.000 0.301 43 T C -0.907 173.756 174.700 -0.062 0.000 1.158 43 T CA -0.876 61.166 62.100 -0.096 0.000 1.007 43 T CB 1.649 70.417 68.868 -0.166 0.000 1.186 43 T HN 0.753 8.993 8.240 -0.000 0.000 0.499 44 N N 0.367 119.012 118.700 -0.091 0.000 2.519 44 N HA 0.352 5.095 4.740 0.004 0.000 0.291 44 N C -1.925 173.586 175.510 0.002 0.000 1.107 44 N CA -0.687 52.354 53.050 -0.015 0.000 0.904 44 N CB 1.482 39.974 38.487 0.008 0.000 1.500 44 N HN 0.821 9.201 8.380 -0.000 0.000 0.510 45 Y N 3.075 123.332 120.300 -0.070 0.000 2.304 45 Y HA 0.425 4.977 4.550 0.003 0.000 0.328 45 Y C -0.457 175.431 175.900 -0.020 0.000 1.123 45 Y CA -0.435 57.633 58.100 -0.053 0.000 1.218 45 Y CB 0.751 39.189 38.460 -0.038 0.000 1.207 45 Y HN 0.472 8.752 8.280 -0.000 0.000 0.495 46 N N 5.927 124.220 118.700 -0.679 0.000 2.699 46 N HA 0.193 4.935 4.740 0.004 0.000 0.232 46 N C 0.440 175.464 175.510 -0.809 0.000 1.027 46 N CA 0.274 53.014 53.050 -0.518 0.000 0.920 46 N CB 1.633 39.965 38.487 -0.258 0.000 1.148 46 N HN 0.894 9.274 8.380 -0.000 0.000 0.509 47 A N 1.881 124.287 122.820 -0.690 0.000 1.986 47 A HA -0.121 4.201 4.320 0.004 0.000 0.220 47 A C 2.101 179.564 177.584 -0.201 0.000 1.171 47 A CA 2.012 53.810 52.037 -0.399 0.000 0.640 47 A CB -0.644 18.313 19.000 -0.072 0.000 0.811 47 A HN 0.589 8.739 8.150 -0.000 0.000 0.451 48 G N 0.374 109.072 108.800 -0.170 0.000 2.446 48 G HA2 -0.243 3.719 3.960 0.004 0.000 0.217 48 G HA3 -0.243 3.719 3.960 0.004 0.000 0.217 48 G C 1.073 175.923 174.900 -0.083 0.000 1.168 48 G CA 1.443 46.487 45.100 -0.092 0.000 0.771 48 G HN 0.719 9.009 8.290 -0.000 0.000 0.551 49 D N -1.875 118.455 120.400 -0.117 0.000 2.513 49 D HA 0.074 4.717 4.640 0.004 0.000 0.222 49 D C 0.949 177.199 176.300 -0.084 0.000 1.210 49 D CA -0.413 53.537 54.000 -0.082 0.000 0.825 49 D CB -0.002 40.759 40.800 -0.065 0.000 1.037 49 D HN 0.083 8.453 8.370 -0.000 0.000 0.506 50 R N -0.032 120.394 120.500 -0.123 0.000 3.951 50 R HA -0.135 4.208 4.340 0.004 0.000 0.352 50 R C 0.057 176.387 176.300 0.050 0.000 1.178 50 R CA 1.058 57.160 56.100 0.003 0.000 0.949 50 R CB -3.043 27.299 30.300 0.070 0.000 1.452 50 R HN 0.558 8.828 8.270 -0.000 0.000 0.540 51 S N -1.022 114.639 115.700 -0.065 0.000 2.718 51 S HA 0.757 5.229 4.470 0.004 0.000 0.300 51 S C 0.103 174.726 174.600 0.039 0.000 1.117 51 S CA -0.435 57.776 58.200 0.019 0.000 1.002 51 S CB 3.016 66.205 63.200 -0.019 0.000 1.092 51 S HN 0.088 8.398 8.310 -0.000 0.000 0.542 52 T N 1.558 116.191 114.554 0.132 0.000 2.893 52 T HA 0.492 4.845 4.350 0.004 0.000 0.293 52 T C -1.669 173.015 174.700 -0.027 0.000 1.027 52 T CA -0.699 61.413 62.100 0.021 0.000 0.988 52 T CB 1.403 70.236 68.868 -0.059 0.000 1.043 52 T HN 0.631 8.871 8.240 -0.000 0.000 0.461 53 D N 1.608 121.938 120.400 -0.115 0.000 2.177 53 D HA 0.404 5.047 4.640 0.004 0.000 0.247 53 D C -0.891 175.320 176.300 -0.149 0.000 1.063 53 D CA 0.026 54.044 54.000 0.030 0.000 0.867 53 D CB 1.087 41.942 40.800 0.092 0.000 1.168 53 D HN 0.433 8.803 8.370 -0.000 0.000 0.445 54 Y N 0.235 120.640 120.300 0.174 0.000 2.409 54 Y HA 0.495 5.049 4.550 0.005 0.000 0.343 54 Y C 1.152 177.141 175.900 0.148 0.000 0.973 54 Y CA -0.395 57.794 58.100 0.147 0.000 1.064 54 Y CB 2.159 40.703 38.460 0.139 0.000 1.207 54 Y HN 0.643 8.923 8.280 -0.000 0.000 0.452 55 G N 1.975 110.921 108.800 0.244 0.000 2.693 55 G HA2 -0.319 3.644 3.960 0.004 0.000 0.226 55 G HA3 -0.319 3.644 3.960 0.004 0.000 0.226 55 G C 0.630 175.569 174.900 0.065 0.000 1.354 55 G CA 0.033 45.223 45.100 0.151 0.000 0.873 55 G HN 0.878 9.168 8.290 -0.000 0.000 0.562 56 I N -0.473 120.057 120.570 -0.065 0.000 2.567 56 I HA 0.073 4.245 4.170 0.004 0.000 0.257 56 I C 1.920 177.839 176.117 -0.330 0.000 1.184 56 I CA 1.653 62.796 61.300 -0.261 0.000 1.451 56 I CB -0.155 37.553 38.000 -0.488 0.000 1.089 56 I HN 0.401 8.611 8.210 -0.000 0.000 0.441 57 F N -0.032 119.954 119.950 0.060 0.000 2.678 57 F HA 0.205 4.734 4.527 0.004 0.000 0.305 57 F C 0.616 176.542 175.800 0.210 0.000 1.090 57 F CA -0.522 57.497 58.000 0.032 0.000 1.272 57 F CB 0.345 39.357 39.000 0.021 0.000 1.060 57 F HN -0.070 8.230 8.300 -0.000 0.000 0.576 58 Q N 1.399 121.407 119.800 0.347 0.000 2.439 58 Q HA -0.205 4.138 4.340 0.004 0.000 0.325 58 Q C -0.278 175.989 176.000 0.445 0.000 1.372 58 Q CA 0.663 56.667 55.803 0.335 0.000 0.909 58 Q CB -1.876 27.027 28.738 0.275 0.000 1.167 58 Q HN 0.524 8.794 8.270 -0.000 0.000 0.418 59 I N 1.162 122.012 120.570 0.466 0.000 2.471 59 I HA 0.039 4.211 4.170 0.004 0.000 0.286 59 I C 1.327 177.702 176.117 0.431 0.000 1.079 59 I CA 0.050 61.599 61.300 0.415 0.000 1.398 59 I CB 0.478 38.688 38.000 0.348 0.000 1.403 59 I HN 0.154 8.364 8.210 -0.000 0.000 0.530 60 N N 4.005 122.961 118.700 0.428 0.000 2.520 60 N HA -0.008 4.734 4.740 0.004 0.000 0.273 60 N C 1.040 176.797 175.510 0.413 0.000 1.155 60 N CA -0.011 53.283 53.050 0.406 0.000 0.967 60 N CB 1.255 39.941 38.487 0.333 0.000 1.092 60 N HN 0.711 9.091 8.380 -0.000 0.000 0.457 61 S N 3.405 119.297 115.700 0.322 0.000 2.481 61 S HA -0.095 4.377 4.470 0.004 0.000 0.231 61 S C 1.761 176.369 174.600 0.012 0.000 0.996 61 S CA 0.352 58.678 58.200 0.208 0.000 0.942 61 S CB -0.024 63.349 63.200 0.288 0.000 0.768 61 S HN 0.704 9.014 8.310 -0.000 0.000 0.520 62 R N -0.099 120.344 120.500 -0.095 0.000 2.120 62 R HA -0.074 4.268 4.340 0.004 0.000 0.234 62 R C 0.903 176.851 176.300 -0.587 0.000 1.123 62 R CA 1.768 57.613 56.100 -0.424 0.000 0.975 62 R CB -0.141 29.765 30.300 -0.657 0.000 0.866 62 R HN 0.629 8.899 8.270 -0.000 0.000 0.446 63 Y N -4.231 115.935 120.300 -0.224 0.000 2.435 63 Y HA 0.168 4.720 4.550 0.004 0.000 0.270 63 Y C 0.992 176.486 175.900 -0.677 0.000 1.093 63 Y CA -0.746 57.054 58.100 -0.500 0.000 1.226 63 Y CB -0.053 37.892 38.460 -0.858 0.000 1.289 63 Y HN 0.002 8.282 8.280 -0.000 0.000 0.529 64 W N 0.297 121.690 121.300 0.155 0.000 2.630 64 W HA 0.276 4.938 4.660 0.004 0.000 0.271 64 W C 0.635 177.160 176.519 0.011 0.000 1.244 64 W CA 0.291 57.678 57.345 0.070 0.000 1.353 64 W CB 0.188 29.695 29.460 0.078 0.000 1.080 64 W HN 0.027 8.207 8.180 -0.000 0.000 0.594 65 c N -0.790 117.908 118.600 0.163 0.000 3.171 65 c HA 0.661 5.234 4.570 0.004 0.000 0.308 65 c C -0.657 173.417 174.090 -0.026 0.000 1.334 65 c CA -1.374 54.980 56.329 0.042 0.000 1.473 65 c CB 1.008 43.519 42.510 0.002 0.000 1.866 65 c HN 0.156 8.386 8.230 -0.000 0.000 0.465 66 N N 0.873 119.539 118.700 -0.056 0.000 2.408 66 N HA 0.496 5.239 4.740 0.004 0.000 0.280 66 N C -0.058 175.405 175.510 -0.079 0.000 1.002 66 N CA -0.097 52.919 53.050 -0.057 0.000 0.907 66 N CB 1.086 39.552 38.487 -0.035 0.000 1.161 66 N HN 0.865 9.245 8.380 -0.000 0.000 0.488 67 D N 2.026 122.396 120.400 -0.050 0.000 2.503 67 D HA 0.186 4.829 4.640 0.004 0.000 0.218 67 D C 1.133 177.437 176.300 0.006 0.000 1.183 67 D CA 0.193 54.179 54.000 -0.024 0.000 0.827 67 D CB -0.427 40.404 40.800 0.052 0.000 1.034 67 D HN 0.690 9.060 8.370 -0.000 0.000 0.510 68 G N 2.147 110.940 108.800 -0.013 0.000 2.238 68 G HA2 -0.430 3.533 3.960 0.004 0.000 0.270 68 G HA3 -0.430 3.533 3.960 0.004 0.000 0.270 68 G C 0.908 175.804 174.900 -0.007 0.000 0.977 68 G CA 1.130 46.221 45.100 -0.014 0.000 0.639 68 G HN 0.633 8.923 8.290 -0.000 0.000 0.544 69 K N -0.562 119.847 120.400 0.014 0.000 2.413 69 K HA 0.352 4.675 4.320 0.004 0.000 0.204 69 K C -0.050 176.568 176.600 0.030 0.000 1.041 69 K CA 0.228 56.528 56.287 0.022 0.000 1.082 69 K CB 0.538 33.059 32.500 0.035 0.000 0.871 69 K HN 0.174 8.424 8.250 -0.000 0.000 0.535 70 T N 3.842 118.399 114.554 0.006 0.000 2.743 70 T HA 0.312 4.665 4.350 0.004 0.000 0.292 70 T C -2.635 172.018 174.700 -0.077 0.000 0.972 70 T CA -1.604 60.485 62.100 -0.017 0.000 0.967 70 T CB 1.467 70.317 68.868 -0.029 0.000 0.926 70 T HN 0.018 8.258 8.240 -0.000 0.000 0.459 71 P HA 0.200 4.620 4.420 -0.000 0.000 0.266 71 P C 1.042 178.250 177.300 -0.153 0.000 1.195 71 P CA 0.363 63.408 63.100 -0.091 0.000 0.768 71 P CB 0.241 31.906 31.700 -0.058 0.000 0.838 72 G N 1.786 110.480 108.800 -0.176 0.000 2.416 72 G HA2 -0.138 3.824 3.960 0.004 0.000 0.301 72 G HA3 -0.138 3.824 3.960 0.004 0.000 0.301 72 G C 0.524 175.148 174.900 -0.461 0.000 0.985 72 G CA 0.254 45.197 45.100 -0.262 0.000 0.934 72 G HN 0.833 9.123 8.290 -0.000 0.000 0.513 73 A N -1.055 121.492 122.820 -0.455 0.000 2.272 73 A HA 0.851 5.174 4.320 0.004 0.000 0.275 73 A C -0.203 176.932 177.584 -0.749 0.000 1.096 73 A CA -0.315 51.423 52.037 -0.499 0.000 0.822 73 A CB 0.801 19.629 19.000 -0.287 0.000 1.088 73 A HN 0.577 8.727 8.150 -0.000 0.000 0.495 74 Y N -0.814 119.398 120.300 -0.148 0.000 2.602 74 Y HA 0.491 5.043 4.550 0.004 0.000 0.342 74 Y C 0.314 176.117 175.900 -0.161 0.000 1.029 74 Y CA -0.941 57.088 58.100 -0.118 0.000 1.080 74 Y CB 1.762 40.172 38.460 -0.084 0.000 1.284 74 Y HN 0.637 8.917 8.280 -0.000 0.000 0.485 75 N N 0.544 119.218 118.700 -0.044 0.000 2.813 75 N HA 0.316 5.059 4.740 0.004 0.000 0.282 75 N C 0.158 175.394 175.510 -0.458 0.000 1.748 75 N CA 0.157 53.091 53.050 -0.193 0.000 0.860 75 N CB 0.699 39.087 38.487 -0.165 0.000 1.204 75 N HN 0.782 9.162 8.380 -0.000 0.000 0.490 76 A N 0.093 122.763 122.820 -0.250 0.000 1.978 76 A HA -0.125 4.198 4.320 0.004 0.000 0.220 76 A C 1.925 179.490 177.584 -0.031 0.000 1.170 76 A CA 1.253 53.188 52.037 -0.171 0.000 0.636 76 A CB -0.510 18.407 19.000 -0.138 0.000 0.810 76 A HN 0.634 8.784 8.150 -0.000 0.000 0.448 77 c N -1.867 116.782 118.600 0.082 0.000 2.562 77 c HA 0.212 4.784 4.570 0.004 0.000 0.266 77 c C 0.711 174.865 174.090 0.107 0.000 1.382 77 c CA 0.049 56.463 56.329 0.142 0.000 1.742 77 c CB -2.078 40.546 42.510 0.189 0.000 1.812 77 c HN 0.774 9.004 8.230 -0.000 0.000 0.559 78 H N -0.546 118.585 119.070 0.102 0.000 2.592 78 H HA -0.147 4.412 4.556 0.004 0.000 0.323 78 H C -0.524 174.834 175.328 0.050 0.000 1.117 78 H CA 0.417 56.505 56.048 0.066 0.000 1.120 78 H CB -1.397 28.398 29.762 0.055 0.000 1.561 78 H HN 0.481 8.761 8.280 -0.000 0.000 0.409 79 L N -0.224 121.049 121.223 0.084 0.000 2.424 79 L HA 0.401 4.743 4.340 0.004 0.000 0.258 79 L C 0.166 177.041 176.870 0.009 0.000 0.995 79 L CA -0.918 53.954 54.840 0.054 0.000 0.821 79 L CB 2.156 44.245 42.059 0.050 0.000 1.383 79 L HN 0.224 8.454 8.230 -0.000 0.000 0.410 80 S N -0.281 115.414 115.700 -0.009 0.000 2.565 80 S HA 0.080 4.552 4.470 0.004 0.000 0.276 80 S C 1.144 175.674 174.600 -0.116 0.000 1.326 80 S CA -0.641 57.527 58.200 -0.052 0.000 1.045 80 S CB 0.982 64.161 63.200 -0.036 0.000 0.918 80 S HN 0.719 9.029 8.310 -0.000 0.000 0.505 81 c N 3.695 122.147 118.600 -0.246 0.000 2.401 81 c HA -0.058 4.515 4.570 0.004 0.000 0.286 81 c C 3.049 176.922 174.090 -0.363 0.000 1.332 81 c CA 1.148 57.168 56.329 -0.515 0.000 1.795 81 c CB -2.025 39.727 42.510 -1.264 0.000 1.922 81 c HN 1.019 9.249 8.230 -0.000 0.000 0.520 82 S N 1.078 116.667 115.700 -0.184 0.000 2.370 82 S HA -0.179 4.293 4.470 0.004 0.000 0.226 82 S C 2.048 176.641 174.600 -0.012 0.000 1.033 82 S CA 1.628 59.797 58.200 -0.052 0.000 1.011 82 S CB -0.311 62.877 63.200 -0.020 0.000 0.852 82 S HN 0.657 8.967 8.310 -0.000 0.000 0.457 83 A N 0.923 123.732 122.820 -0.018 0.000 2.076 83 A HA 0.078 4.400 4.320 0.004 0.000 0.220 83 A C 1.913 179.519 177.584 0.037 0.000 1.160 83 A CA 1.167 53.212 52.037 0.013 0.000 0.653 83 A CB -0.586 18.423 19.000 0.015 0.000 0.801 83 A HN 0.623 8.773 8.150 -0.000 0.000 0.455 84 L N -1.009 120.237 121.223 0.039 0.000 2.612 84 L HA 0.178 4.520 4.340 0.004 0.000 0.230 84 L C 0.931 177.881 176.870 0.134 0.000 1.140 84 L CA 0.084 54.984 54.840 0.101 0.000 0.896 84 L CB -0.047 42.096 42.059 0.141 0.000 1.065 84 L HN 0.338 8.568 8.230 -0.000 0.000 0.447 85 L N -1.046 120.243 121.223 0.111 0.000 2.959 85 L HA 0.219 4.561 4.340 0.004 0.000 0.259 85 L C 0.530 177.448 176.870 0.080 0.000 1.185 85 L CA -0.133 54.779 54.840 0.120 0.000 0.998 85 L CB 0.303 42.450 42.059 0.147 0.000 1.337 85 L HN 0.265 8.495 8.230 -0.000 0.000 0.555 86 Q N 0.115 119.955 119.800 0.067 0.000 2.368 86 Q HA 0.036 4.378 4.340 0.004 0.000 0.237 86 Q C 0.135 176.170 176.000 0.059 0.000 0.987 86 Q CA -0.420 55.413 55.803 0.051 0.000 0.896 86 Q CB 1.341 30.105 28.738 0.044 0.000 1.241 86 Q HN 0.003 8.273 8.270 -0.000 0.000 0.485 87 D N 0.260 120.681 120.400 0.036 0.000 2.149 87 D HA -0.102 4.541 4.640 0.004 0.000 0.201 87 D C 0.173 176.519 176.300 0.076 0.000 0.972 87 D CA 0.922 54.934 54.000 0.020 0.000 0.835 87 D CB 0.089 40.864 40.800 -0.042 0.000 0.966 87 D HN 0.359 8.729 8.370 -0.000 0.000 0.476 88 N N 1.256 119.994 118.700 0.063 0.000 2.411 88 N HA 0.014 4.757 4.740 0.004 0.000 0.259 88 N C 0.884 176.445 175.510 0.085 0.000 1.103 88 N CA -0.098 53.001 53.050 0.081 0.000 0.954 88 N CB 0.764 39.276 38.487 0.043 0.000 1.085 88 N HN 0.140 8.520 8.380 -0.000 0.000 0.485 89 I N 1.622 122.255 120.570 0.105 0.000 3.749 89 I HA 0.159 4.331 4.170 0.004 0.000 0.314 89 I C 1.563 177.685 176.117 0.008 0.000 1.267 89 I CA -0.198 61.125 61.300 0.039 0.000 1.169 89 I CB -0.015 37.955 38.000 -0.051 0.000 1.009 89 I HN 0.333 8.543 8.210 -0.000 0.000 0.444 90 A N 1.987 124.812 122.820 0.010 0.000 1.892 90 A HA -0.234 4.088 4.320 0.004 0.000 0.218 90 A C 1.934 179.511 177.584 -0.011 0.000 1.188 90 A CA 2.340 54.369 52.037 -0.013 0.000 0.631 90 A CB -0.623 18.373 19.000 -0.006 0.000 0.822 90 A HN 0.518 8.668 8.150 -0.000 0.000 0.447 91 D N -0.144 120.263 120.400 0.013 0.000 2.117 91 D HA -0.019 4.623 4.640 0.004 0.000 0.198 91 D C 2.244 178.567 176.300 0.038 0.000 0.982 91 D CA 1.468 55.481 54.000 0.023 0.000 0.828 91 D CB -0.493 40.327 40.800 0.034 0.000 0.967 91 D HN 0.437 8.807 8.370 -0.000 0.000 0.464 92 A N 0.702 123.561 122.820 0.066 0.000 1.933 92 A HA -0.126 4.196 4.320 0.004 0.000 0.218 92 A C 2.526 180.182 177.584 0.119 0.000 1.175 92 A CA 1.033 53.153 52.037 0.138 0.000 0.628 92 A CB -0.689 18.410 19.000 0.165 0.000 0.814 92 A HN 0.141 8.291 8.150 -0.000 0.000 0.444 93 V N -0.282 119.650 119.914 0.030 0.000 2.358 93 V HA -0.225 3.897 4.120 0.004 0.000 0.246 93 V C 3.056 179.022 176.094 -0.213 0.000 1.047 93 V CA 1.845 64.065 62.300 -0.133 0.000 1.035 93 V CB -1.053 30.665 31.823 -0.175 0.000 0.658 93 V HN 0.619 8.809 8.190 -0.000 0.000 0.452 94 A N -1.297 121.449 122.820 -0.123 0.000 1.908 94 A HA -0.305 4.018 4.320 0.004 0.000 0.218 94 A C 2.409 179.944 177.584 -0.083 0.000 1.181 94 A CA 2.227 54.198 52.037 -0.110 0.000 0.627 94 A CB -1.189 17.786 19.000 -0.042 0.000 0.818 94 A HN 0.606 8.756 8.150 -0.000 0.000 0.445 95 c N -0.966 117.616 118.600 -0.030 0.000 2.466 95 c HA 0.184 4.756 4.570 0.004 0.000 0.278 95 c C 3.195 177.238 174.090 -0.079 0.000 1.288 95 c CA 1.006 57.337 56.329 0.004 0.000 1.722 95 c CB -1.290 41.267 42.510 0.078 0.000 2.017 95 c HN 0.677 8.907 8.230 -0.000 0.000 0.488 96 A N 0.285 123.032 122.820 -0.122 0.000 1.933 96 A HA -0.189 4.133 4.320 0.004 0.000 0.218 96 A C 2.184 179.714 177.584 -0.089 0.000 1.175 96 A CA 1.851 53.803 52.037 -0.142 0.000 0.628 96 A CB -0.552 18.066 19.000 -0.637 0.000 0.814 96 A HN 0.760 8.910 8.150 -0.000 0.000 0.444 97 K N -0.934 119.312 120.400 -0.256 0.000 2.057 97 K HA -0.169 4.153 4.320 0.004 0.000 0.207 97 K C 2.332 178.942 176.600 0.016 0.000 1.049 97 K CA 1.486 57.617 56.287 -0.260 0.000 0.931 97 K CB -0.151 31.924 32.500 -0.709 0.000 0.714 97 K HN 0.332 8.582 8.250 -0.000 0.000 0.440 98 R N 1.445 121.931 120.500 -0.023 0.000 2.083 98 R HA -0.120 4.222 4.340 0.004 0.000 0.237 98 R C 1.891 178.184 176.300 -0.011 0.000 1.137 98 R CA 1.492 57.627 56.100 0.058 0.000 0.951 98 R CB -0.908 29.460 30.300 0.113 0.000 0.851 98 R HN -0.017 8.253 8.270 -0.000 0.000 0.434 99 V N 0.652 120.383 119.914 -0.305 0.000 2.252 99 V HA -0.263 3.859 4.120 0.004 0.000 0.249 99 V C 2.272 178.197 176.094 -0.281 0.000 1.056 99 V CA 2.055 63.907 62.300 -0.746 0.000 1.022 99 V CB -0.799 30.402 31.823 -1.036 0.000 0.641 99 V HN 0.480 8.670 8.190 -0.000 0.000 0.445 100 V N -1.461 118.432 119.914 -0.036 0.000 3.444 100 V HA -0.007 4.115 4.120 0.004 0.000 0.271 100 V C 2.112 178.252 176.094 0.077 0.000 1.188 100 V CA 1.229 63.560 62.300 0.052 0.000 1.168 100 V CB -1.009 30.919 31.823 0.175 0.000 0.810 100 V HN 0.431 8.621 8.190 -0.000 0.000 0.500 101 R N 0.288 120.852 120.500 0.108 0.000 2.276 101 R HA 0.101 4.443 4.340 0.004 0.000 0.203 101 R C 0.209 176.539 176.300 0.050 0.000 1.017 101 R CA 0.447 56.604 56.100 0.095 0.000 1.010 101 R CB -0.092 30.289 30.300 0.135 0.000 0.900 101 R HN 0.539 8.809 8.270 -0.000 0.000 0.469 102 D N 0.143 120.572 120.400 0.048 0.000 2.358 102 D HA 0.057 4.699 4.640 0.004 0.000 0.244 102 D C -1.256 175.039 176.300 -0.009 0.000 1.163 102 D CA -1.838 52.184 54.000 0.036 0.000 0.945 102 D CB 0.681 41.536 40.800 0.091 0.000 1.152 102 D HN -0.169 8.201 8.370 -0.000 0.000 0.451 103 P HA -0.254 4.166 4.420 -0.000 0.000 0.217 103 P C 0.978 178.250 177.300 -0.046 0.000 1.158 103 P CA 1.567 64.648 63.100 -0.032 0.000 0.887 103 P CB 0.259 31.941 31.700 -0.031 0.000 0.792 104 Q N -0.739 119.030 119.800 -0.052 0.000 2.181 104 Q HA -0.032 4.310 4.340 0.004 0.000 0.205 104 Q C 1.545 177.479 176.000 -0.109 0.000 0.980 104 Q CA 1.059 56.821 55.803 -0.068 0.000 0.862 104 Q CB -0.588 28.107 28.738 -0.071 0.000 0.905 104 Q HN 0.349 8.619 8.270 -0.000 0.000 0.429 105 G N 0.974 109.706 108.800 -0.114 0.000 2.574 105 G HA2 -0.375 3.587 3.960 0.004 0.000 0.286 105 G HA3 -0.375 3.587 3.960 0.004 0.000 0.286 105 G C 0.487 175.261 174.900 -0.209 0.000 1.212 105 G CA 0.142 45.153 45.100 -0.149 0.000 0.979 105 G HN 0.344 8.633 8.290 -0.000 0.000 0.557 106 I N 1.723 122.059 120.570 -0.391 0.000 2.567 106 I HA 0.006 4.178 4.170 0.004 0.000 0.257 106 I C 2.606 178.451 176.117 -0.452 0.000 1.184 106 I CA 1.822 62.766 61.300 -0.594 0.000 1.451 106 I CB -0.273 36.935 38.000 -1.318 0.000 1.089 106 I HN 0.486 8.696 8.210 -0.000 0.000 0.441 107 R N 0.127 120.430 120.500 -0.327 0.000 2.328 107 R HA -0.004 4.338 4.340 0.004 0.000 0.207 107 R C 2.243 178.567 176.300 0.040 0.000 1.056 107 R CA 0.759 56.852 56.100 -0.012 0.000 1.016 107 R CB -0.409 29.911 30.300 0.033 0.000 0.872 107 R HN 0.449 8.719 8.270 -0.000 0.000 0.471 108 A N 0.732 123.499 122.820 -0.089 0.000 1.978 108 A HA -0.139 4.183 4.320 0.004 0.000 0.220 108 A C 0.385 177.862 177.584 -0.179 0.000 1.170 108 A CA 0.735 52.627 52.037 -0.243 0.000 0.636 108 A CB -0.210 18.414 19.000 -0.626 0.000 0.810 108 A HN 0.298 8.448 8.150 -0.000 0.000 0.448 109 W N -0.061 121.252 121.300 0.021 0.000 2.332 109 W HA 0.386 5.049 4.660 0.004 0.000 0.306 109 W C 0.674 177.288 176.519 0.158 0.000 1.149 109 W CA -0.792 56.613 57.345 0.099 0.000 1.271 109 W CB 1.112 30.642 29.460 0.117 0.000 1.243 109 W HN -0.025 8.155 8.180 -0.000 0.000 0.459 110 V N 3.683 123.780 119.914 0.304 0.000 2.490 110 V HA -0.310 3.812 4.120 0.004 0.000 0.250 110 V C 2.303 178.518 176.094 0.202 0.000 1.061 110 V CA 2.447 64.877 62.300 0.217 0.000 1.064 110 V CB -0.999 30.907 31.823 0.138 0.000 0.670 110 V HN 0.740 8.930 8.190 -0.000 0.000 0.461 111 A N -0.961 122.003 122.820 0.240 0.000 2.019 111 A HA -0.277 4.046 4.320 0.004 0.000 0.219 111 A C 1.931 179.592 177.584 0.128 0.000 1.164 111 A CA 1.841 53.974 52.037 0.160 0.000 0.644 111 A CB -0.799 18.332 19.000 0.218 0.000 0.805 111 A HN 0.774 8.924 8.150 -0.000 0.000 0.449 112 W N 0.644 121.991 121.300 0.078 0.000 2.409 112 W HA -0.114 4.548 4.660 0.004 0.000 0.299 112 W C 2.287 178.793 176.519 -0.021 0.000 1.203 112 W CA 1.676 59.028 57.345 0.012 0.000 1.298 112 W CB -0.106 29.369 29.460 0.024 0.000 1.127 112 W HN 0.236 8.416 8.180 -0.000 0.000 0.528 113 R N 0.102 120.704 120.500 0.170 0.000 2.091 113 R HA -0.182 4.160 4.340 0.004 0.000 0.238 113 R C 1.851 178.015 176.300 -0.226 0.000 1.136 113 R CA 1.774 57.843 56.100 -0.053 0.000 0.959 113 R CB -0.772 29.601 30.300 0.121 0.000 0.856 113 R HN 0.219 8.489 8.270 -0.000 0.000 0.437 114 N N 0.165 118.768 118.700 -0.161 0.000 2.171 114 N HA -0.085 4.658 4.740 0.004 0.000 0.184 114 N C 1.435 176.739 175.510 -0.344 0.000 1.021 114 N CA 1.125 54.048 53.050 -0.212 0.000 0.854 114 N CB 0.043 38.432 38.487 -0.164 0.000 0.994 114 N HN 0.168 8.548 8.380 -0.000 0.000 0.426 115 R N -1.036 119.196 120.500 -0.446 0.000 2.373 115 R HA 0.326 4.668 4.340 0.004 0.000 0.221 115 R C 0.954 176.969 176.300 -0.476 0.000 0.893 115 R CA 0.137 55.867 56.100 -0.616 0.000 1.049 115 R CB 0.159 29.772 30.300 -1.145 0.000 1.119 115 R HN 0.270 8.540 8.270 -0.000 0.000 0.535 116 c N -0.226 118.014 118.600 -0.600 0.000 2.683 116 c HA 0.176 4.748 4.570 0.004 0.000 0.491 116 c C 1.238 174.833 174.090 -0.826 0.000 1.342 116 c CA -0.411 55.519 56.329 -0.666 0.000 2.476 116 c CB 0.048 42.048 42.510 -0.851 0.000 3.150 116 c HN 0.373 8.603 8.230 -0.000 0.000 0.551 117 Q N 2.194 121.209 119.800 -1.308 0.000 2.283 117 Q HA -0.002 4.340 4.340 0.004 0.000 0.301 117 Q C 0.048 175.792 176.000 -0.427 0.000 1.063 117 Q CA 1.022 56.208 55.803 -1.029 0.000 0.952 117 Q CB -0.177 27.996 28.738 -0.942 0.000 1.166 117 Q HN 0.679 8.949 8.270 -0.000 0.000 0.381 118 N N 1.638 120.196 118.700 -0.236 0.000 2.741 118 N HA -0.230 4.512 4.740 0.004 0.000 0.251 118 N C -1.001 174.445 175.510 -0.107 0.000 1.112 118 N CA 0.603 53.581 53.050 -0.120 0.000 0.750 118 N CB -0.414 38.012 38.487 -0.102 0.000 1.119 118 N HN 0.569 8.949 8.380 -0.000 0.000 0.561 119 R N 0.528 120.954 120.500 -0.124 0.000 2.828 119 R HA 0.279 4.621 4.340 0.004 0.000 0.264 119 R C -0.571 175.727 176.300 -0.003 0.000 1.022 119 R CA -0.805 55.254 56.100 -0.069 0.000 1.021 119 R CB 0.797 31.045 30.300 -0.088 0.000 1.163 119 R HN -0.024 8.246 8.270 -0.000 0.000 0.494 120 D N 1.950 122.366 120.400 0.027 0.000 2.374 120 D HA 0.060 4.702 4.640 0.004 0.000 0.240 120 D C 0.778 177.152 176.300 0.123 0.000 1.229 120 D CA -0.242 53.791 54.000 0.055 0.000 0.895 120 D CB 0.926 41.745 40.800 0.032 0.000 1.046 120 D HN 0.375 8.745 8.370 -0.000 0.000 0.498 121 V N 1.889 121.909 119.914 0.177 0.000 3.542 121 V HA 0.224 4.346 4.120 0.004 0.000 0.296 121 V C 1.898 178.193 176.094 0.334 0.000 1.364 121 V CA -0.110 62.415 62.300 0.374 0.000 1.118 121 V CB -0.442 31.575 31.823 0.323 0.000 0.972 121 V HN 0.290 8.480 8.190 -0.000 0.000 0.430 122 R N 1.754 122.353 120.500 0.166 0.000 2.127 122 R HA -0.219 4.123 4.340 0.004 0.000 0.238 122 R C 2.402 178.755 176.300 0.088 0.000 1.134 122 R CA 2.096 58.267 56.100 0.118 0.000 0.975 122 R CB -0.387 29.954 30.300 0.069 0.000 0.865 122 R HN 0.879 9.149 8.270 -0.000 0.000 0.447 123 Q N -0.122 119.686 119.800 0.013 0.000 2.234 123 Q HA -0.220 4.123 4.340 0.004 0.000 0.206 123 Q C 1.168 177.101 176.000 -0.112 0.000 0.980 123 Q CA 1.644 57.389 55.803 -0.098 0.000 0.869 123 Q CB -0.390 28.213 28.738 -0.224 0.000 0.912 123 Q HN 0.421 8.691 8.270 -0.000 0.000 0.436 124 Y N 1.044 121.393 120.300 0.082 0.000 2.274 124 Y HA -0.116 4.436 4.550 0.003 0.000 0.290 124 Y C 2.290 178.228 175.900 0.064 0.000 1.145 124 Y CA 1.376 59.533 58.100 0.095 0.000 1.203 124 Y CB 0.177 38.717 38.460 0.134 0.000 0.984 124 Y HN 0.257 8.537 8.280 -0.000 0.000 0.533 125 V N -3.126 116.898 119.914 0.184 0.000 3.578 125 V HA 0.186 4.308 4.120 0.004 0.000 0.290 125 V C 0.292 176.425 176.094 0.065 0.000 1.376 125 V CA -0.330 62.037 62.300 0.112 0.000 1.083 125 V CB -0.280 31.610 31.823 0.113 0.000 0.911 125 V HN -0.002 8.188 8.190 -0.000 0.000 0.433 126 Q N 1.991 121.821 119.800 0.050 0.000 2.274 126 Q HA 0.372 4.714 4.340 0.004 0.000 0.280 126 Q C 1.444 177.455 176.000 0.019 0.000 1.047 126 Q CA 1.338 57.157 55.803 0.027 0.000 0.907 126 Q CB 0.535 29.280 28.738 0.011 0.000 1.171 126 Q HN 0.958 9.228 8.270 -0.000 0.000 0.381 127 G N 1.973 110.783 108.800 0.018 0.000 2.179 127 G HA2 -0.332 3.631 3.960 0.004 0.000 0.260 127 G HA3 -0.332 3.631 3.960 0.004 0.000 0.260 127 G C 0.817 175.725 174.900 0.013 0.000 0.977 127 G CA 0.245 45.352 45.100 0.013 0.000 0.641 127 G HN 0.666 8.956 8.290 -0.000 0.000 0.533 128 c N 0.702 119.312 118.600 0.017 0.000 2.539 128 c HA 0.511 5.083 4.570 0.004 0.000 0.268 128 c C 2.337 176.434 174.090 0.013 0.000 1.395 128 c CA 0.659 56.995 56.329 0.013 0.000 1.757 128 c CB -1.028 41.490 42.510 0.014 0.000 1.851 128 c HN 2.102 10.332 8.230 -0.000 0.000 0.545 129 G N 1.191 110.000 108.800 0.016 0.000 2.198 129 G HA2 -0.144 3.818 3.960 0.004 0.000 0.257 129 G HA3 -0.144 3.818 3.960 0.004 0.000 0.257 129 G C 0.006 174.917 174.900 0.018 0.000 1.042 129 G CA 0.568 45.677 45.100 0.015 0.000 0.791 129 G HN 0.948 9.238 8.290 -0.000 0.000 0.502 130 V N 0.000 119.928 119.914 0.024 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.317 62.300 0.028 0.000 1.235 130 V CB 0.000 31.842 31.823 0.031 0.000 1.184 130 V HN 0.000 8.190 8.190 -0.000 0.000 0.556