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 2dme_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSAD QIRQSVRHSL KDILMKRLTD SNLKVPEEKA AKVATKIEKE DATA SEQUENCE LFSFFRDTDA KYKNKYRSLM FNLKDPKNNI LFKKVLKGEV TPDHLIRMSP DATA SEQUENCE EELASKELAA WRRRSGPSSG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 1.320 117.023 115.700 0.005 0.000 2.546 2 S HA 0.350 4.822 4.470 0.003 0.000 0.274 2 S C -0.309 174.293 174.600 0.003 0.000 1.121 2 S CA 0.005 58.208 58.200 0.004 0.000 0.887 2 S CB 2.435 65.638 63.200 0.004 0.000 1.094 2 S HN 0.026 8.338 8.310 0.005 0.000 0.474 3 S N 1.425 117.126 115.700 0.002 0.000 2.581 3 S HA 0.280 4.751 4.470 0.001 0.000 0.245 3 S C 0.174 174.775 174.600 0.001 0.000 1.115 3 S CA 0.276 58.477 58.200 0.001 0.000 1.093 3 S CB 0.561 63.761 63.200 0.001 0.000 0.853 3 S HN 0.277 8.588 8.310 0.001 0.000 0.479 4 G N 1.695 110.495 108.800 0.001 0.000 2.336 4 G HA2 0.105 4.065 3.960 0.001 0.000 0.286 4 G HA3 0.105 4.065 3.960 -0.000 0.000 0.286 4 G C -1.947 172.953 174.900 0.001 0.000 1.269 4 G CA -0.647 44.454 45.100 0.000 0.000 0.873 4 G HN -0.089 8.131 8.290 0.002 0.072 0.494 5 S N -0.236 115.464 115.700 -0.000 0.000 2.592 5 S HA 0.182 4.652 4.470 0.001 0.000 0.243 5 S C -0.528 174.070 174.600 -0.003 0.000 1.160 5 S CA 0.133 58.333 58.200 -0.000 0.000 1.145 5 S CB 0.859 64.060 63.200 0.001 0.000 0.909 5 S HN 0.018 8.327 8.310 -0.001 0.000 0.487 6 S N 1.200 116.897 115.700 -0.004 0.000 2.646 6 S HA 0.179 4.644 4.470 -0.008 0.000 0.276 6 S C -0.453 174.140 174.600 -0.011 0.000 1.222 6 S CA 0.231 58.427 58.200 -0.007 0.000 1.014 6 S CB 0.780 63.976 63.200 -0.007 0.000 0.991 6 S HN -0.363 7.882 8.310 -0.003 0.063 0.533 7 G N 1.125 109.916 108.800 -0.016 0.000 2.352 7 G HA2 -0.130 3.818 3.960 -0.021 0.000 0.303 7 G HA3 -0.130 3.817 3.960 -0.022 0.000 0.303 7 G C -1.641 173.239 174.900 -0.032 0.000 1.593 7 G CA -0.520 44.566 45.100 -0.022 0.000 0.963 7 G HN -0.235 8.045 8.290 -0.016 0.000 0.685 8 S N 2.008 117.684 115.700 -0.041 0.000 2.438 8 S HA 0.343 4.785 4.470 -0.047 0.000 0.293 8 S C 0.434 174.984 174.600 -0.082 0.000 1.141 8 S CA -1.220 56.948 58.200 -0.054 0.000 1.080 8 S CB 1.288 64.458 63.200 -0.050 0.000 0.978 8 S HN 0.135 8.422 8.310 -0.038 0.000 0.479 9 A N 7.529 130.291 122.820 -0.097 0.000 1.940 9 A HA -0.459 3.768 4.320 -0.156 0.000 0.221 9 A C 1.492 178.943 177.584 -0.221 0.000 1.190 9 A CA 3.255 55.197 52.037 -0.158 0.000 0.647 9 A CB -0.735 18.177 19.000 -0.147 0.000 0.821 9 A HN 0.861 8.967 8.150 -0.074 0.000 0.457 10 D N -2.605 117.684 120.400 -0.185 0.000 2.106 10 D HA -0.311 4.172 4.640 -0.262 0.000 0.191 10 D C 2.420 178.630 176.300 -0.152 0.000 0.997 10 D CA 3.639 57.527 54.000 -0.187 0.000 0.834 10 D CB -0.318 40.407 40.800 -0.125 0.000 0.956 10 D HN 0.225 8.503 8.370 -0.141 0.007 0.448 11 Q N -0.825 118.910 119.800 -0.108 0.000 1.998 11 Q HA -0.349 3.951 4.340 -0.068 0.000 0.209 11 Q C 2.689 178.637 176.000 -0.087 0.000 1.002 11 Q CA 2.790 58.545 55.803 -0.079 0.000 0.858 11 Q CB -0.581 28.124 28.738 -0.056 0.000 0.932 11 Q HN -0.555 7.583 8.270 -0.098 0.074 0.416 12 I N -0.991 119.520 120.570 -0.099 0.000 2.113 12 I HA -0.616 3.518 4.170 -0.060 0.000 0.242 12 I C 2.051 178.100 176.117 -0.113 0.000 1.057 12 I CA 3.854 65.099 61.300 -0.093 0.000 1.314 12 I CB -0.493 37.444 38.000 -0.105 0.000 1.022 12 I HN -0.673 7.476 8.210 -0.101 0.000 0.408 13 R N -2.127 118.275 120.500 -0.164 0.000 2.073 13 R HA -0.350 3.940 4.340 -0.082 0.000 0.234 13 R C 2.725 178.964 176.300 -0.102 0.000 1.134 13 R CA 3.271 59.283 56.100 -0.147 0.000 0.952 13 R CB -0.388 29.753 30.300 -0.265 0.000 0.850 13 R HN -0.641 7.498 8.270 -0.219 0.000 0.433 14 Q N -0.754 118.989 119.800 -0.095 0.000 2.014 14 Q HA -0.432 3.879 4.340 -0.048 0.000 0.207 14 Q C 1.940 177.926 176.000 -0.023 0.000 0.993 14 Q CA 3.599 59.368 55.803 -0.055 0.000 0.850 14 Q CB -0.075 28.631 28.738 -0.055 0.000 0.916 14 Q HN 0.300 8.329 8.270 -0.118 0.170 0.417 15 S N -0.918 114.768 115.700 -0.023 0.000 2.372 15 S HA -0.461 4.048 4.470 0.066 0.000 0.227 15 S C 1.955 176.560 174.600 0.009 0.000 1.044 15 S CA 3.602 61.812 58.200 0.018 0.000 1.050 15 S CB -0.183 63.022 63.200 0.008 0.000 0.901 15 S HN -0.166 8.119 8.310 -0.040 0.000 0.447 16 V N 0.017 119.871 119.914 -0.100 0.000 2.313 16 V HA -0.434 3.527 4.120 -0.265 0.000 0.253 16 V C 1.997 178.082 176.094 -0.015 0.000 1.070 16 V CA 4.030 66.208 62.300 -0.203 0.000 1.057 16 V CB -1.025 30.564 31.823 -0.389 0.000 0.653 16 V HN -0.396 7.719 8.190 -0.125 0.000 0.450 17 R N -1.970 118.540 120.500 0.016 0.000 2.113 17 R HA -0.410 3.968 4.340 0.064 0.000 0.231 17 R C 2.208 178.584 176.300 0.128 0.000 1.129 17 R CA 3.526 59.665 56.100 0.066 0.000 0.915 17 R CB -0.812 29.518 30.300 0.050 0.000 0.837 17 R HN -0.508 7.654 8.270 -0.011 0.102 0.430 18 H N 0.146 119.226 119.070 0.016 0.000 2.265 18 H HA -0.380 4.189 4.556 0.022 0.000 0.295 18 H C 2.400 177.755 175.328 0.044 0.000 1.084 18 H CA 2.919 58.982 56.048 0.024 0.000 1.261 18 H CB 0.299 30.070 29.762 0.015 0.000 1.360 18 H HN -0.732 7.662 8.280 0.190 0.000 0.487 19 S N -0.240 115.479 115.700 0.033 0.000 2.390 19 S HA -0.466 3.938 4.470 -0.110 0.000 0.234 19 S C 2.129 176.745 174.600 0.027 0.000 1.063 19 S CA 4.280 62.480 58.200 0.000 0.000 1.108 19 S CB -0.364 62.920 63.200 0.141 0.000 0.975 19 S HN -0.080 8.301 8.310 0.118 0.000 0.442 20 L N -0.009 121.276 121.223 0.103 0.000 1.961 20 L HA -0.463 3.940 4.340 0.105 0.000 0.210 20 L C 1.493 178.393 176.870 0.051 0.000 1.072 20 L CA 3.018 57.919 54.840 0.103 0.000 0.749 20 L CB -0.370 41.772 42.059 0.138 0.000 0.889 20 L HN -0.251 8.061 8.230 0.130 -0.004 0.432 21 K N -1.172 119.264 120.400 0.060 0.000 2.144 21 K HA -0.537 3.817 4.320 0.057 0.000 0.209 21 K C 2.446 179.052 176.600 0.010 0.000 1.047 21 K CA 3.352 59.672 56.287 0.055 0.000 0.927 21 K CB -0.256 32.305 32.500 0.102 0.000 0.716 21 K HN -0.337 7.963 8.250 0.083 0.000 0.454 22 D N -1.597 118.769 120.400 -0.057 0.000 2.092 22 D HA -0.302 4.283 4.640 -0.092 0.000 0.193 22 D C 2.156 178.415 176.300 -0.068 0.000 0.994 22 D CA 3.931 57.866 54.000 -0.108 0.000 0.828 22 D CB 0.016 40.688 40.800 -0.214 0.000 0.963 22 D HN -0.070 8.145 8.370 -0.075 0.110 0.450 23 I N -0.564 119.973 120.570 -0.054 0.000 2.113 23 I HA -0.521 3.597 4.170 -0.085 0.000 0.238 23 I C 1.790 177.863 176.117 -0.074 0.000 1.070 23 I CA 3.848 65.109 61.300 -0.064 0.000 1.332 23 I CB 0.132 38.106 38.000 -0.042 0.000 1.044 23 I HN -0.448 7.662 8.210 -0.041 0.075 0.402 24 L N -3.588 117.624 121.223 -0.018 0.000 2.447 24 L HA -0.370 3.980 4.340 0.015 0.000 0.225 24 L C 2.711 179.581 176.870 -0.001 0.000 1.148 24 L CA 2.811 57.662 54.840 0.018 0.000 0.808 24 L CB -0.835 41.267 42.059 0.073 0.000 0.928 24 L HN -0.513 7.721 8.230 0.006 0.000 0.448 25 M N -0.526 119.061 119.600 -0.021 0.000 2.398 25 M HA -0.129 4.353 4.480 0.003 0.000 0.261 25 M C 1.701 177.974 176.300 -0.046 0.000 1.125 25 M CA 2.882 58.172 55.300 -0.016 0.000 1.183 25 M CB 0.004 32.602 32.600 -0.003 0.000 1.322 25 M HN -0.285 7.778 8.290 -0.029 0.209 0.467 26 K N -1.286 119.071 120.400 -0.072 0.000 2.365 26 K HA -0.229 4.053 4.320 -0.064 0.000 0.199 26 K C 1.989 178.504 176.600 -0.142 0.000 1.045 26 K CA 2.200 58.434 56.287 -0.088 0.000 0.962 26 K CB -0.558 31.891 32.500 -0.086 0.000 0.759 26 K HN 0.276 8.483 8.250 -0.071 0.000 0.469 27 R N -3.161 117.210 120.500 -0.215 0.000 2.055 27 R HA 0.038 4.145 4.340 -0.389 0.000 0.221 27 R C 1.464 177.589 176.300 -0.291 0.000 1.154 27 R CA 1.261 57.111 56.100 -0.417 0.000 0.975 27 R CB 0.161 29.983 30.300 -0.796 0.000 0.869 27 R HN -0.066 8.048 8.270 -0.178 0.049 0.437 28 L N -2.051 119.101 121.223 -0.119 0.000 2.042 28 L HA -0.208 4.250 4.340 0.196 0.000 0.210 28 L C 1.703 178.590 176.870 0.027 0.000 1.076 28 L CA 3.474 58.352 54.840 0.064 0.000 0.749 28 L CB -1.111 41.010 42.059 0.103 0.000 0.893 28 L HN -0.661 7.501 8.230 -0.113 0.000 0.432 29 T N -2.167 112.381 114.554 -0.010 0.000 2.849 29 T HA -0.373 3.982 4.350 0.008 0.000 0.270 29 T C 0.815 175.509 174.700 -0.010 0.000 1.066 29 T CA 5.059 67.155 62.100 -0.006 0.000 1.130 29 T CB -0.064 68.794 68.868 -0.015 0.000 0.864 29 T HN -0.294 7.921 8.240 -0.029 0.007 0.481 30 D N -1.209 119.172 120.400 -0.033 0.000 2.354 30 D HA 0.057 4.687 4.640 -0.016 0.000 0.209 30 D C 0.409 176.710 176.300 0.003 0.000 1.015 30 D CA 0.729 54.712 54.000 -0.028 0.000 0.867 30 D CB 0.519 41.283 40.800 -0.061 0.000 0.933 30 D HN -0.548 7.637 8.370 -0.062 0.148 0.520 31 S N -0.961 114.760 115.700 0.034 0.000 2.622 31 S HA 0.104 4.631 4.470 0.096 0.000 0.236 31 S C -1.390 173.260 174.600 0.083 0.000 0.956 31 S CA -0.355 57.909 58.200 0.106 0.000 0.971 31 S CB 0.134 63.496 63.200 0.270 0.000 0.782 31 S HN -0.627 7.498 8.310 0.021 0.198 0.468 32 N N -1.713 117.016 118.700 0.049 0.000 2.678 32 N HA -0.464 4.292 4.740 0.027 0.000 0.249 32 N C -1.030 174.506 175.510 0.042 0.000 1.119 32 N CA 1.363 54.435 53.050 0.037 0.000 0.718 32 N CB -1.100 37.405 38.487 0.030 0.000 1.060 32 N HN -0.134 8.166 8.380 0.035 0.100 0.552 33 L N -1.719 119.540 121.223 0.059 0.000 2.433 33 L HA -0.093 4.276 4.340 0.048 0.000 0.275 33 L C 1.114 178.006 176.870 0.037 0.000 1.128 33 L CA 0.877 55.751 54.840 0.057 0.000 0.875 33 L CB -0.046 42.068 42.059 0.092 0.000 1.171 33 L HN -0.603 7.622 8.230 0.070 0.047 0.463 34 K N 6.700 127.115 120.400 0.025 0.000 2.968 34 K HA -0.033 4.298 4.320 0.018 0.000 0.249 34 K C -0.995 175.615 176.600 0.016 0.000 1.062 34 K CA -0.176 56.121 56.287 0.017 0.000 1.215 34 K CB -1.176 31.331 32.500 0.011 0.000 1.097 34 K HN 0.464 8.728 8.250 0.022 0.000 0.462 35 V N -2.216 117.711 119.914 0.022 0.000 2.644 35 V HA 0.340 4.468 4.120 0.012 0.000 0.295 35 V C -1.727 174.378 176.094 0.020 0.000 1.053 35 V CA -3.560 58.752 62.300 0.019 0.000 0.987 35 V CB 0.353 32.192 31.823 0.026 0.000 1.006 35 V HN -0.675 7.410 8.190 0.030 0.124 0.472 36 P HA 0.114 4.543 4.420 0.014 0.000 0.271 36 P C 0.311 177.624 177.300 0.020 0.000 1.216 36 P CA -0.439 62.670 63.100 0.015 0.000 0.771 36 P CB 1.097 32.804 31.700 0.012 0.000 0.864 37 E N 4.145 124.357 120.200 0.021 0.000 2.208 37 E HA -0.561 3.806 4.350 0.028 0.000 0.202 37 E C 1.554 178.170 176.600 0.027 0.000 1.014 37 E CA 3.597 60.012 56.400 0.025 0.000 0.819 37 E CB -0.088 29.626 29.700 0.023 0.000 0.735 37 E HN 0.616 8.986 8.360 0.018 0.000 0.469 38 E N -2.655 117.558 120.200 0.022 0.000 2.110 38 E HA -0.310 4.055 4.350 0.024 0.000 0.193 38 E C 1.769 178.384 176.600 0.025 0.000 0.988 38 E CA 2.403 58.817 56.400 0.022 0.000 0.804 38 E CB -0.748 28.961 29.700 0.016 0.000 0.745 38 E HN 0.299 8.640 8.360 0.019 0.031 0.458 39 K N 0.872 121.286 120.400 0.023 0.000 2.001 39 K HA -0.477 3.853 4.320 0.017 0.000 0.223 39 K C 1.757 178.376 176.600 0.032 0.000 1.055 39 K CA 3.131 59.431 56.287 0.023 0.000 0.965 39 K CB -0.716 31.797 32.500 0.021 0.000 0.730 39 K HN 0.051 8.203 8.250 0.020 0.110 0.449 40 A N -1.815 121.030 122.820 0.040 0.000 1.873 40 A HA -0.473 3.880 4.320 0.056 0.000 0.218 40 A C 1.496 179.111 177.584 0.051 0.000 1.193 40 A CA 3.193 55.260 52.037 0.051 0.000 0.629 40 A CB -0.876 18.156 19.000 0.054 0.000 0.826 40 A HN -0.429 7.744 8.150 0.039 0.000 0.447 41 A N -1.298 121.551 122.820 0.048 0.000 1.852 41 A HA -0.523 3.833 4.320 0.061 0.000 0.217 41 A C 2.030 179.641 177.584 0.046 0.000 1.215 41 A CA 3.214 55.281 52.037 0.050 0.000 0.641 41 A CB -0.827 18.199 19.000 0.042 0.000 0.838 41 A HN -0.630 7.547 8.150 0.044 0.000 0.450 42 K N -1.325 119.098 120.400 0.037 0.000 2.049 42 K HA -0.475 3.865 4.320 0.034 0.000 0.219 42 K C 2.519 179.143 176.600 0.041 0.000 1.056 42 K CA 3.224 59.531 56.287 0.034 0.000 0.946 42 K CB -0.291 32.225 32.500 0.026 0.000 0.723 42 K HN -0.081 8.189 8.250 0.033 0.000 0.453 43 V N -0.591 119.347 119.914 0.041 0.000 2.250 43 V HA -0.659 3.485 4.120 0.041 0.000 0.250 43 V C 1.826 177.956 176.094 0.061 0.000 1.060 43 V CA 4.273 66.601 62.300 0.046 0.000 1.030 43 V CB -0.333 31.516 31.823 0.044 0.000 0.643 43 V HN -0.520 7.692 8.190 0.037 0.000 0.445 44 A N -0.776 122.083 122.820 0.066 0.000 1.834 44 A HA -0.380 3.994 4.320 0.089 0.000 0.216 44 A C 1.868 179.496 177.584 0.073 0.000 1.203 44 A CA 3.197 55.280 52.037 0.078 0.000 0.621 44 A CB -0.827 18.221 19.000 0.080 0.000 0.841 44 A HN 0.163 8.287 8.150 0.062 0.064 0.446 45 T N 0.568 115.159 114.554 0.062 0.000 2.751 45 T HA -0.401 4.121 4.350 0.051 -0.141 0.268 45 T C 2.316 177.055 174.700 0.066 0.000 1.045 45 T CA 4.564 66.697 62.100 0.055 0.000 1.142 45 T CB -0.525 68.368 68.868 0.043 0.000 0.851 45 T HN -0.184 8.091 8.240 0.059 0.000 0.474 46 K N 0.718 121.159 120.400 0.068 0.000 2.031 46 K HA -0.241 4.127 4.320 0.078 0.000 0.205 46 K C 1.903 178.562 176.600 0.099 0.000 1.049 46 K CA 2.324 58.657 56.287 0.077 0.000 0.939 46 K CB -0.434 32.104 32.500 0.063 0.000 0.717 46 K HN -0.362 7.800 8.250 0.062 0.125 0.438 47 I N -1.223 119.406 120.570 0.098 0.000 2.147 47 I HA -0.401 3.989 4.170 0.110 -0.154 0.245 47 I C 2.781 178.987 176.117 0.148 0.000 1.059 47 I CA 2.599 63.968 61.300 0.116 0.000 1.320 47 I CB -1.354 36.718 38.000 0.120 0.000 1.021 47 I HN 0.171 8.359 8.210 0.087 0.074 0.415 48 E N -1.124 119.162 120.200 0.143 0.000 2.047 48 E HA -0.303 4.197 4.350 0.251 0.000 0.191 48 E C 2.440 179.197 176.600 0.262 0.000 0.987 48 E CA 2.977 59.498 56.400 0.201 0.000 0.799 48 E CB -0.803 28.972 29.700 0.126 0.000 0.752 48 E HN -0.531 7.894 8.360 0.112 0.003 0.449 49 K N -1.253 119.262 120.400 0.191 0.000 2.218 49 K HA -0.393 4.067 4.320 0.233 0.000 0.205 49 K C 1.148 177.875 176.600 0.213 0.000 1.046 49 K CA 2.928 59.334 56.287 0.197 0.000 0.933 49 K CB -0.016 32.563 32.500 0.131 0.000 0.728 49 K HN -0.783 7.479 8.250 0.145 0.075 0.454 50 E N -4.439 115.883 120.200 0.202 0.000 2.127 50 E HA -0.021 4.434 4.350 0.175 0.000 0.191 50 E C 2.027 178.798 176.600 0.285 0.000 0.964 50 E CA 0.584 57.100 56.400 0.194 0.000 0.832 50 E CB 0.007 29.786 29.700 0.131 0.000 0.790 50 E HN -0.450 7.880 8.360 0.187 0.143 0.465 51 L N 1.315 122.740 121.223 0.338 0.000 1.961 51 L HA -0.332 4.329 4.340 0.534 0.000 0.209 51 L C 1.141 178.429 176.870 0.696 0.000 1.075 51 L CA 3.467 58.603 54.840 0.494 0.000 0.749 51 L CB -0.114 42.133 42.059 0.312 0.000 0.890 51 L HN 0.396 8.619 8.230 0.283 0.176 0.433 52 F N -1.252 119.026 119.950 0.546 0.000 2.225 52 F HA -0.464 4.316 4.527 0.422 0.000 0.302 52 F C 1.210 177.177 175.800 0.278 0.000 1.068 52 F CA 2.424 60.656 58.000 0.386 0.000 1.327 52 F CB -0.596 38.508 39.000 0.173 0.000 1.043 52 F HN -0.161 8.590 8.300 0.753 0.000 0.506 53 S N -1.647 114.174 115.700 0.201 0.000 2.317 53 S HA -0.331 4.051 4.470 -0.147 0.000 0.212 53 S C 1.728 176.377 174.600 0.083 0.000 1.030 53 S CA 2.903 61.130 58.200 0.046 0.000 0.970 53 S CB 0.052 63.327 63.200 0.126 0.000 0.928 53 S HN -0.629 7.759 8.310 0.356 0.135 0.451 54 F N 1.448 121.421 119.950 0.037 0.000 2.141 54 F HA -0.340 4.137 4.527 -0.084 0.000 0.300 54 F C 0.787 176.496 175.800 -0.152 0.000 1.079 54 F CA 2.964 60.921 58.000 -0.071 0.000 1.264 54 F CB 0.340 39.277 39.000 -0.105 0.000 1.011 54 F HN -0.142 8.375 8.300 0.362 0.000 0.487 55 F N -3.287 116.662 119.950 -0.001 0.000 2.317 55 F HA -0.117 4.266 4.527 -0.239 0.000 0.293 55 F C 0.645 176.349 175.800 -0.160 0.000 1.085 55 F CA 2.543 60.498 58.000 -0.076 0.000 1.390 55 F CB 1.091 40.212 39.000 0.201 0.000 1.077 55 F HN -0.062 8.485 8.300 0.444 0.019 0.517 56 R N -2.026 118.423 120.500 -0.085 0.000 3.770 56 R HA -0.394 3.653 4.340 -0.678 -0.114 0.305 56 R C -2.169 173.963 176.300 -0.280 0.000 1.184 56 R CA 0.920 56.810 56.100 -0.350 0.000 0.823 56 R CB -2.243 27.921 30.300 -0.227 0.000 1.285 56 R HN -0.241 7.812 8.270 -0.031 0.198 0.499 57 D N -4.923 115.404 120.400 -0.122 0.000 2.685 57 D HA 0.087 4.735 4.640 0.013 0.000 0.236 57 D C -1.526 174.771 176.300 -0.004 0.000 1.233 57 D CA -1.044 52.958 54.000 0.002 0.000 0.760 57 D CB 1.992 42.815 40.800 0.037 0.000 1.410 57 D HN -0.658 7.671 8.370 -0.010 0.035 0.439 58 T N -3.983 110.534 114.554 -0.061 0.000 3.278 58 T HA 0.150 4.083 4.350 -0.695 0.000 0.246 58 T C -0.986 173.664 174.700 -0.082 0.000 1.281 58 T CA -1.417 60.510 62.100 -0.289 0.000 1.281 58 T CB -0.338 68.338 68.868 -0.320 0.000 1.064 58 T HN -0.024 8.223 8.240 0.012 0.000 0.628 59 D N 2.246 122.650 120.400 0.007 0.000 2.478 59 D HA 0.127 4.779 4.640 0.021 0.000 0.263 59 D C 0.785 177.119 176.300 0.056 0.000 1.153 59 D CA -1.348 52.672 54.000 0.034 0.000 1.038 59 D CB 2.675 43.501 40.800 0.043 0.000 1.120 59 D HN -0.573 7.998 8.370 0.027 -0.184 0.564 60 A N 1.166 124.012 122.820 0.043 0.000 1.894 60 A HA -0.375 3.972 4.320 0.046 0.000 0.220 60 A C 1.926 179.521 177.584 0.019 0.000 1.237 60 A CA 3.613 55.673 52.037 0.038 0.000 0.660 60 A CB -0.144 18.875 19.000 0.031 0.000 0.835 60 A HN 0.448 8.620 8.150 0.036 0.000 0.461 61 K N -1.850 118.558 120.400 0.014 0.000 2.032 61 K HA -0.492 3.840 4.320 0.021 0.000 0.218 61 K C 1.718 178.144 176.600 -0.290 0.000 1.054 61 K CA 3.221 59.494 56.287 -0.023 0.000 0.941 61 K CB -0.522 32.052 32.500 0.123 0.000 0.720 61 K HN 0.043 8.317 8.250 0.040 0.000 0.449 62 Y N -0.679 119.250 120.300 -0.618 0.000 2.096 62 Y HA -0.495 2.906 4.550 -1.916 0.000 0.278 62 Y C 1.646 177.332 175.900 -0.356 0.000 1.192 62 Y CA 3.537 61.120 58.100 -0.860 0.000 1.143 62 Y CB -0.326 37.886 38.460 -0.413 0.000 0.963 62 Y HN -0.580 7.594 8.280 -0.177 0.000 0.505 63 K N -2.391 117.984 120.400 -0.042 0.000 2.057 63 K HA -0.462 3.889 4.320 0.052 0.000 0.206 63 K C 2.199 178.795 176.600 -0.008 0.000 1.050 63 K CA 3.222 59.535 56.287 0.044 0.000 0.935 63 K CB -0.490 32.097 32.500 0.145 0.000 0.715 63 K HN -0.522 7.705 8.250 0.095 0.081 0.439 64 N N -0.277 118.396 118.700 -0.046 0.000 2.061 64 N HA -0.350 4.370 4.740 -0.032 0.000 0.193 64 N C 2.141 177.631 175.510 -0.034 0.000 1.030 64 N CA 3.347 56.377 53.050 -0.033 0.000 0.856 64 N CB 0.148 38.632 38.487 -0.005 0.000 1.023 64 N HN 0.101 8.369 8.380 -0.049 0.082 0.424 65 K N -0.733 119.639 120.400 -0.048 0.000 2.057 65 K HA -0.283 4.085 4.320 0.079 0.000 0.206 65 K C 2.017 178.619 176.600 0.003 0.000 1.050 65 K CA 1.943 58.251 56.287 0.035 0.000 0.935 65 K CB -0.396 32.209 32.500 0.176 0.000 0.715 65 K HN -0.357 7.805 8.250 -0.141 0.003 0.439 66 Y N -0.164 120.015 120.300 -0.202 0.000 2.070 66 Y HA -0.458 4.015 4.550 -0.128 0.000 0.280 66 Y C 1.596 177.465 175.900 -0.051 0.000 1.148 66 Y CA 3.065 61.065 58.100 -0.166 0.000 1.125 66 Y CB 0.017 38.307 38.460 -0.284 0.000 0.975 66 Y HN -0.557 7.586 8.280 -0.116 0.067 0.492 67 R N -3.035 117.166 120.500 -0.499 0.000 2.241 67 R HA -0.340 3.484 4.340 -0.860 0.000 0.224 67 R C 2.225 178.403 176.300 -0.203 0.000 1.101 67 R CA 2.806 58.603 56.100 -0.504 0.000 0.995 67 R CB -0.779 29.374 30.300 -0.245 0.000 0.870 67 R HN 0.410 8.584 8.270 -0.159 0.000 0.463 68 S N -2.825 112.816 115.700 -0.098 0.000 2.501 68 S HA -0.089 4.451 4.470 0.116 0.000 0.220 68 S C 0.938 175.600 174.600 0.103 0.000 0.997 68 S CA 1.223 59.455 58.200 0.054 0.000 0.919 68 S CB -0.213 63.013 63.200 0.043 0.000 0.778 68 S HN -0.766 7.290 8.310 -0.110 0.188 0.523 69 L N 0.510 121.738 121.223 0.007 0.000 2.145 69 L HA -0.117 4.252 4.340 0.048 0.000 0.201 69 L C 1.733 178.603 176.870 -0.001 0.000 1.075 69 L CA 2.591 57.445 54.840 0.023 0.000 0.773 69 L CB 0.494 42.578 42.059 0.043 0.000 0.936 69 L HN -0.207 7.808 8.230 -0.068 0.174 0.451 70 M N -2.260 117.293 119.600 -0.079 0.000 2.492 70 M HA -0.167 4.302 4.480 -0.019 0.000 0.262 70 M C 1.183 177.464 176.300 -0.032 0.000 1.090 70 M CA 3.270 58.528 55.300 -0.070 0.000 1.110 70 M CB 0.474 32.982 32.600 -0.153 0.000 1.407 70 M HN -0.249 7.924 8.290 -0.194 0.000 0.470 71 F N 1.236 121.103 119.950 -0.139 0.000 2.186 71 F HA -0.325 4.143 4.527 -0.099 0.000 0.299 71 F C 0.387 176.159 175.800 -0.046 0.000 1.090 71 F CA 3.048 60.990 58.000 -0.096 0.000 1.307 71 F CB -0.151 38.791 39.000 -0.098 0.000 1.019 71 F HN -0.608 7.704 8.300 0.087 0.041 0.489 72 N N -4.084 114.361 118.700 -0.425 0.000 2.515 72 N HA -0.167 4.072 4.740 -0.834 0.000 0.185 72 N C 0.333 175.705 175.510 -0.229 0.000 1.109 72 N CA 1.927 54.694 53.050 -0.471 0.000 0.903 72 N CB 0.194 38.557 38.487 -0.206 0.000 0.969 72 N HN -0.360 7.955 8.380 -0.109 0.000 0.450 73 L N -2.991 118.150 121.223 -0.137 0.000 2.221 73 L HA -0.001 4.361 4.340 0.036 0.000 0.202 73 L C 1.076 177.903 176.870 -0.073 0.000 1.074 73 L CA 1.868 56.689 54.840 -0.032 0.000 0.795 73 L CB 0.759 42.826 42.059 0.013 0.000 0.960 73 L HN -0.580 7.359 8.230 -0.137 0.208 0.458 74 K N -3.294 117.043 120.400 -0.105 0.000 2.103 74 K HA -0.200 4.059 4.320 -0.101 0.000 0.204 74 K C 0.745 177.278 176.600 -0.111 0.000 1.052 74 K CA 1.190 57.419 56.287 -0.096 0.000 0.945 74 K CB 0.130 32.599 32.500 -0.052 0.000 0.722 74 K HN -0.647 7.539 8.250 -0.108 0.000 0.443 75 D N 2.485 122.773 120.400 -0.187 0.000 2.629 75 D HA -0.133 4.433 4.640 -0.123 0.000 0.228 75 D C -0.407 175.831 176.300 -0.103 0.000 1.127 75 D CA 0.098 53.986 54.000 -0.186 0.000 0.855 75 D CB 1.224 41.804 40.800 -0.367 0.000 1.180 75 D HN -0.781 7.423 8.370 -0.275 0.000 0.484 76 P HA -0.094 4.304 4.420 -0.036 0.000 0.219 76 P C 0.604 177.891 177.300 -0.022 0.000 1.150 76 P CA 1.529 64.608 63.100 -0.036 0.000 0.814 76 P CB 0.455 32.142 31.700 -0.022 0.000 0.787 77 K N -2.678 117.702 120.400 -0.033 0.000 2.026 77 K HA -0.193 4.122 4.320 -0.008 0.000 0.208 77 K C 0.604 177.198 176.600 -0.010 0.000 1.048 77 K CA 1.567 57.842 56.287 -0.021 0.000 0.929 77 K CB -0.270 32.211 32.500 -0.032 0.000 0.713 77 K HN -0.454 7.935 8.250 -0.049 -0.168 0.439 78 N N 0.240 118.922 118.700 -0.030 0.000 2.402 78 N HA -0.090 4.657 4.740 0.013 0.000 0.259 78 N C -1.555 174.015 175.510 0.100 0.000 1.167 78 N CA 0.461 53.515 53.050 0.007 0.000 0.949 78 N CB -0.437 38.026 38.487 -0.040 0.000 1.212 78 N HN -0.469 8.003 8.380 -0.073 -0.136 0.493 79 N N -0.926 117.857 118.700 0.139 0.000 2.291 79 N HA 0.065 5.108 4.740 0.504 0.000 0.244 79 N C -1.186 174.439 175.510 0.192 0.000 1.216 79 N CA -0.021 53.218 53.050 0.314 0.000 0.879 79 N CB 1.088 39.702 38.487 0.211 0.000 1.167 79 N HN -0.313 8.117 8.380 0.082 0.000 0.515 80 I N -3.230 117.335 120.570 -0.008 0.000 4.398 80 I HA -0.054 3.875 4.170 -0.400 0.000 0.310 80 I C 0.702 176.651 176.117 -0.279 0.000 1.232 80 I CA 0.842 62.010 61.300 -0.220 0.000 1.312 80 I CB 1.150 39.113 38.000 -0.061 0.000 1.347 80 I HN -0.609 7.574 8.210 0.061 0.064 0.454 81 L N 0.985 122.166 121.223 -0.069 0.000 1.963 81 L HA -0.505 3.847 4.340 0.020 0.000 0.220 81 L C 0.775 177.606 176.870 -0.065 0.000 1.076 81 L CA 4.108 58.943 54.840 -0.008 0.000 0.772 81 L CB -0.470 41.625 42.059 0.061 0.000 0.892 81 L HN 0.085 8.320 8.230 0.009 0.000 0.435 82 F N -6.676 113.272 119.950 -0.003 0.000 2.236 82 F HA -0.395 4.128 4.527 -0.006 0.000 0.302 82 F C 1.425 177.219 175.800 -0.010 0.000 1.073 82 F CA 2.543 60.538 58.000 -0.008 0.000 1.336 82 F CB -0.853 38.139 39.000 -0.014 0.000 1.040 82 F HN -0.070 8.415 8.300 0.307 0.000 0.507 83 K N -0.265 119.524 120.400 -1.018 0.000 2.211 83 K HA -0.198 3.831 4.320 -0.485 0.000 0.201 83 K C 2.233 178.633 176.600 -0.333 0.000 1.052 83 K CA 2.463 58.325 56.287 -0.709 0.000 0.973 83 K CB -0.133 31.853 32.500 -0.855 0.000 0.766 83 K HN -0.136 7.186 8.250 -1.272 0.165 0.466 84 K N 1.261 121.497 120.400 -0.273 0.000 1.985 84 K HA -0.290 3.874 4.320 -0.260 0.000 0.210 84 K C 2.460 178.939 176.600 -0.202 0.000 1.047 84 K CA 3.692 59.846 56.287 -0.222 0.000 0.932 84 K CB -0.072 32.351 32.500 -0.128 0.000 0.716 84 K HN 0.191 8.046 8.250 -0.297 0.217 0.439 85 V N -1.114 118.728 119.914 -0.120 0.000 2.295 85 V HA -0.268 4.073 4.120 -0.098 -0.280 0.246 85 V C 2.478 178.533 176.094 -0.066 0.000 1.049 85 V CA 3.399 65.653 62.300 -0.075 0.000 1.024 85 V CB -0.498 31.321 31.823 -0.008 0.000 0.648 85 V HN -0.400 7.736 8.190 -0.091 0.000 0.447 86 L N -1.570 119.623 121.223 -0.049 0.000 1.976 86 L HA -0.351 3.987 4.340 -0.003 0.000 0.209 86 L C 2.052 178.887 176.870 -0.059 0.000 1.071 86 L CA 2.855 57.680 54.840 -0.026 0.000 0.746 86 L CB -0.416 41.652 42.059 0.015 0.000 0.890 86 L HN -0.776 7.423 8.230 -0.052 0.000 0.432 87 K N -4.143 116.198 120.400 -0.099 0.000 2.063 87 K HA -0.202 4.071 4.320 -0.078 0.000 0.208 87 K C 1.551 178.079 176.600 -0.118 0.000 1.048 87 K CA 1.476 57.699 56.287 -0.107 0.000 0.928 87 K CB 0.664 33.080 32.500 -0.140 0.000 0.713 87 K HN 0.265 8.327 8.250 -0.125 0.112 0.442 88 G N -3.078 105.630 108.800 -0.153 0.000 2.551 88 G HA2 -0.169 3.714 3.960 -0.128 0.000 0.186 88 G HA3 -0.169 3.707 3.960 -0.139 0.000 0.186 88 G C 0.025 174.770 174.900 -0.258 0.000 1.002 88 G CA -0.291 44.712 45.100 -0.162 0.000 0.723 88 G HN 0.003 8.184 8.290 -0.169 0.008 0.481 89 E N 0.745 120.725 120.200 -0.366 0.000 2.086 89 E HA -0.307 3.660 4.350 -0.638 0.000 0.205 89 E C 0.215 176.370 176.600 -0.742 0.000 1.027 89 E CA 1.963 57.960 56.400 -0.671 0.000 0.830 89 E CB 0.369 29.554 29.700 -0.858 0.000 0.751 89 E HN -0.093 8.081 8.360 -0.310 0.000 0.456 90 V N -2.413 117.206 119.914 -0.492 0.000 2.769 90 V HA 0.112 4.039 4.120 -0.322 0.000 0.312 90 V C -0.720 175.298 176.094 -0.127 0.000 1.058 90 V CA -1.045 61.084 62.300 -0.286 0.000 0.952 90 V CB 2.247 33.998 31.823 -0.120 0.000 1.019 90 V HN -0.555 7.271 8.190 -0.386 0.132 0.445 91 T N 1.686 116.215 114.554 -0.040 0.000 2.929 91 T HA 0.410 4.742 4.350 -0.030 0.000 0.284 91 T C -0.585 174.139 174.700 0.039 0.000 1.014 91 T CA -3.326 58.772 62.100 -0.004 0.000 1.051 91 T CB -0.082 68.790 68.868 0.007 0.000 1.028 91 T HN 0.115 8.355 8.240 0.000 0.000 0.485 92 P HA 0.041 4.494 4.420 0.055 0.000 0.234 92 P C 0.070 177.407 177.300 0.062 0.000 1.167 92 P CA 1.626 64.757 63.100 0.052 0.000 0.763 92 P CB 0.268 31.998 31.700 0.051 0.000 0.835 93 D N -3.297 117.141 120.400 0.063 0.000 2.369 93 D HA -0.038 4.633 4.640 0.052 0.000 0.231 93 D C 1.703 178.030 176.300 0.044 0.000 0.967 93 D CA 2.710 56.744 54.000 0.057 0.000 0.905 93 D CB -0.535 40.301 40.800 0.061 0.000 1.044 93 D HN 0.349 8.677 8.370 0.063 0.080 0.487 94 H N 2.417 121.473 119.070 -0.024 0.000 2.428 94 H HA -0.104 4.413 4.556 -0.065 0.000 0.296 94 H C 1.668 176.987 175.328 -0.014 0.000 1.062 94 H CA 2.525 58.555 56.048 -0.029 0.000 1.350 94 H CB 0.441 30.205 29.762 0.003 0.000 1.403 94 H HN -0.751 7.632 8.280 0.173 0.000 0.533 95 L N -2.348 118.916 121.223 0.068 0.000 2.197 95 L HA -0.274 4.110 4.340 0.073 0.000 0.215 95 L C 0.540 177.395 176.870 -0.026 0.000 1.095 95 L CA 2.771 57.635 54.840 0.040 0.000 0.764 95 L CB -0.168 41.927 42.059 0.060 0.000 0.897 95 L HN -0.370 7.908 8.230 0.108 0.018 0.436 96 I N -5.196 115.332 120.570 -0.069 0.000 2.406 96 I HA -0.415 3.747 4.170 -0.013 0.000 0.249 96 I C 1.395 177.389 176.117 -0.206 0.000 1.122 96 I CA 2.409 63.654 61.300 -0.091 0.000 1.431 96 I CB -0.024 37.922 38.000 -0.091 0.000 1.087 96 I HN -0.979 7.156 8.210 -0.061 0.039 0.424 97 R N -2.702 117.582 120.500 -0.360 0.000 2.235 97 R HA -0.252 3.849 4.340 -0.398 0.000 0.213 97 R C 0.573 176.687 176.300 -0.309 0.000 1.059 97 R CA 0.863 56.704 56.100 -0.432 0.000 0.997 97 R CB -0.108 29.817 30.300 -0.626 0.000 0.884 97 R HN -0.439 7.502 8.270 -0.373 0.105 0.462 98 M N -0.185 119.267 119.600 -0.246 0.000 2.284 98 M HA -0.170 4.243 4.480 -0.112 0.000 0.351 98 M C -0.387 175.881 176.300 -0.053 0.000 1.443 98 M CA 1.124 56.360 55.300 -0.107 0.000 1.031 98 M CB 0.027 32.620 32.600 -0.012 0.000 1.893 98 M HN -0.795 7.196 8.290 -0.249 0.150 0.456 99 S N 4.430 120.109 115.700 -0.036 0.000 2.584 99 S HA 0.056 4.522 4.470 -0.007 0.000 0.270 99 S C 0.090 174.698 174.600 0.012 0.000 1.346 99 S CA -0.343 57.852 58.200 -0.010 0.000 1.018 99 S CB 0.568 63.762 63.200 -0.009 0.000 0.899 99 S HN 0.487 8.773 8.310 -0.041 0.000 0.542 100 P HA 0.004 4.465 4.420 0.067 0.000 0.230 100 P C -0.501 176.826 177.300 0.044 0.000 1.158 100 P CA 1.732 64.864 63.100 0.053 0.000 0.769 100 P CB 0.317 32.054 31.700 0.061 0.000 0.807 101 E N -3.183 117.030 120.200 0.022 0.000 2.452 101 E HA 0.036 4.398 4.350 0.020 0.000 0.197 101 E C 0.564 177.160 176.600 -0.006 0.000 1.022 101 E CA 0.399 56.805 56.400 0.011 0.000 0.890 101 E CB -0.098 29.605 29.700 0.005 0.000 0.918 101 E HN 0.233 8.536 8.360 0.016 0.066 0.496 102 E N -0.981 119.213 120.200 -0.010 0.000 2.166 102 E HA -0.104 4.217 4.350 -0.049 0.000 0.192 102 E C 2.625 179.213 176.600 -0.020 0.000 0.967 102 E CA 1.496 57.877 56.400 -0.031 0.000 0.840 102 E CB 0.756 30.435 29.700 -0.034 0.000 0.795 102 E HN -0.608 7.583 8.360 -0.000 0.169 0.470 103 L N -1.725 119.502 121.223 0.006 0.000 2.270 103 L HA -0.345 4.019 4.340 0.039 0.000 0.217 103 L C 0.528 177.397 176.870 -0.001 0.000 1.107 103 L CA 2.908 57.759 54.840 0.018 0.000 0.772 103 L CB -0.106 41.966 42.059 0.022 0.000 0.902 103 L HN -0.570 7.668 8.230 0.012 0.000 0.439 104 A N -5.740 117.073 122.820 -0.011 0.000 2.115 104 A HA -0.071 4.235 4.320 -0.024 0.000 0.211 104 A C 0.399 177.965 177.584 -0.029 0.000 1.169 104 A CA 0.394 52.419 52.037 -0.020 0.000 0.787 104 A CB 0.239 19.232 19.000 -0.012 0.000 0.858 104 A HN -0.292 7.805 8.150 -0.006 0.049 0.474 105 S N -0.920 114.754 115.700 -0.044 0.000 2.400 105 S HA -0.290 4.144 4.470 -0.061 0.000 0.234 105 S C 0.704 175.258 174.600 -0.077 0.000 1.049 105 S CA 2.313 60.469 58.200 -0.072 0.000 1.039 105 S CB 0.085 63.215 63.200 -0.115 0.000 0.856 105 S HN -0.267 7.871 8.310 -0.039 0.148 0.465 106 K N -3.197 117.166 120.400 -0.061 0.000 3.078 106 K HA -0.403 3.921 4.320 0.006 0.000 0.261 106 K C -1.134 175.423 176.600 -0.070 0.000 0.947 106 K CA 1.226 57.493 56.287 -0.033 0.000 0.702 106 K CB -2.253 30.241 32.500 -0.011 0.000 1.318 106 K HN -0.455 7.751 8.250 -0.048 0.016 0.473 107 E N -3.517 116.577 120.200 -0.176 0.000 2.277 107 E HA -0.046 4.224 4.350 -0.133 0.000 0.274 107 E C -1.198 175.229 176.600 -0.289 0.000 1.022 107 E CA -0.062 56.204 56.400 -0.223 0.000 0.853 107 E CB 1.359 30.889 29.700 -0.284 0.000 1.086 107 E HN -0.380 7.832 8.360 -0.232 0.009 0.397 108 L N 2.972 124.108 121.223 -0.144 0.000 2.471 108 L HA 0.139 4.562 4.340 0.137 0.000 0.186 108 L C 1.334 178.188 176.870 -0.026 0.000 1.191 108 L CA 2.066 56.906 54.840 0.001 0.000 0.835 108 L CB 0.105 42.208 42.059 0.073 0.000 1.092 108 L HN 0.199 8.365 8.230 -0.106 0.000 0.495 109 A N -1.250 121.556 122.820 -0.024 0.000 2.009 109 A HA -0.306 4.033 4.320 0.032 0.000 0.222 109 A C 0.696 178.250 177.584 -0.051 0.000 1.175 109 A CA 2.437 54.466 52.037 -0.013 0.000 0.651 109 A CB -1.094 17.891 19.000 -0.025 0.000 0.815 109 A HN 0.134 8.270 8.150 -0.024 0.000 0.459 110 A N -3.388 119.326 122.820 -0.176 0.000 1.892 110 A HA -0.179 4.048 4.320 -0.154 0.000 0.218 110 A C 2.112 179.604 177.584 -0.154 0.000 1.188 110 A CA 1.880 53.771 52.037 -0.243 0.000 0.631 110 A CB -0.527 18.208 19.000 -0.441 0.000 0.822 110 A HN -0.295 7.687 8.150 -0.216 0.039 0.447 111 W N -1.851 119.437 121.300 -0.019 0.000 2.298 111 W HA -0.352 4.293 4.660 -0.026 0.000 0.328 111 W C 0.972 177.475 176.519 -0.026 0.000 1.259 111 W CA 1.740 59.070 57.345 -0.025 0.000 1.251 111 W CB 0.361 29.804 29.460 -0.028 0.000 1.161 111 W HN -0.128 7.698 8.180 -0.443 0.088 0.466 112 R N -4.925 115.709 120.500 0.223 0.000 2.764 112 R HA 0.125 4.514 4.340 0.081 0.000 0.250 112 R C -0.870 175.477 176.300 0.077 0.000 1.122 112 R CA 0.092 56.260 56.100 0.114 0.000 1.022 112 R CB 1.297 31.656 30.300 0.097 0.000 1.266 112 R HN -0.484 7.933 8.270 0.245 0.000 0.454 113 R N 5.579 126.106 120.500 0.044 0.000 4.518 113 R HA 0.087 4.448 4.340 0.034 0.000 0.243 113 R C -0.281 176.033 176.300 0.023 0.000 1.720 113 R CA 0.807 56.924 56.100 0.029 0.000 1.526 113 R CB -1.538 28.771 30.300 0.015 0.000 1.425 113 R HN 0.541 8.833 8.270 0.036 0.000 0.787 114 R N -0.046 120.470 120.500 0.027 0.000 2.257 114 R HA 0.054 4.402 4.340 0.013 0.000 0.195 114 R C -0.233 176.076 176.300 0.014 0.000 0.921 114 R CA 0.372 56.483 56.100 0.017 0.000 1.069 114 R CB 1.109 31.418 30.300 0.015 0.000 1.115 114 R HN -0.253 7.959 8.270 0.038 0.080 0.571 115 S N -0.025 115.686 115.700 0.019 0.000 2.605 115 S HA 0.163 4.638 4.470 0.009 0.000 0.308 115 S C -0.054 174.557 174.600 0.019 0.000 1.113 115 S CA -0.231 57.977 58.200 0.014 0.000 1.049 115 S CB 1.551 64.755 63.200 0.008 0.000 1.001 115 S HN -0.432 7.895 8.310 0.028 0.000 0.480 116 G N 3.784 112.592 108.800 0.013 0.000 4.519 116 G HA2 0.368 4.340 3.960 0.020 0.000 0.336 116 G HA3 0.368 4.335 3.960 0.013 0.000 0.336 116 G C -0.996 173.910 174.900 0.010 0.000 1.491 116 G CA -0.328 44.781 45.100 0.014 0.000 1.008 116 G HN 0.208 8.504 8.290 0.010 0.000 0.515 117 P HA 0.055 4.477 4.420 0.003 0.000 0.234 117 P C 0.039 177.343 177.300 0.006 0.000 1.167 117 P CA -0.140 62.963 63.100 0.005 0.000 0.763 117 P CB 0.634 32.336 31.700 0.003 0.000 0.835 118 S N -1.769 113.936 115.700 0.008 0.000 3.631 118 S HA -0.208 4.268 4.470 0.009 0.000 0.366 118 S C -0.826 173.778 174.600 0.007 0.000 0.993 118 S CA -0.276 57.928 58.200 0.008 0.000 1.167 118 S CB -0.308 62.895 63.200 0.005 0.000 0.909 118 S HN -0.182 8.049 8.310 0.011 0.085 0.478 119 S N 0.443 116.148 115.700 0.008 0.000 2.400 119 S HA 0.049 4.521 4.470 0.004 0.000 0.295 119 S C 0.132 174.736 174.600 0.007 0.000 1.113 119 S CA 0.577 58.781 58.200 0.005 0.000 1.064 119 S CB -0.163 63.038 63.200 0.002 0.000 0.990 119 S HN -0.058 8.255 8.310 0.010 0.003 0.502 120 G N 0.000 108.804 108.800 0.006 0.000 5.446 120 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 120 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 120 G CA 0.000 45.104 45.100 0.007 0.000 0.502 120 G HN 0.000 8.293 8.290 0.005 0.000 0.925