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 1kx0_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDVGSG EDcVTIVDNG LWNDVScQAS HTAVcEFPA 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 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 0.992 121.560 120.570 -0.002 0.000 2.163 74 I HA -0.280 3.893 4.170 0.004 0.000 0.243 74 I C 2.262 178.377 176.117 -0.002 0.000 1.085 74 I CA 2.097 63.396 61.300 -0.002 0.000 1.347 74 I CB -0.259 37.740 38.000 -0.002 0.000 1.044 74 I HN 0.387 8.597 8.210 -0.000 0.000 0.408 75 E N 0.412 120.611 120.200 -0.002 0.000 2.153 75 E HA -0.153 4.199 4.350 0.004 0.000 0.194 75 E C 2.184 178.783 176.600 -0.002 0.000 0.988 75 E CA 0.991 57.390 56.400 -0.002 0.000 0.811 75 E CB -0.266 29.433 29.700 -0.002 0.000 0.746 75 E HN 0.294 8.654 8.360 -0.000 0.000 0.466 76 V N 1.114 121.026 119.914 -0.002 0.000 2.307 76 V HA -0.268 3.854 4.120 0.004 0.000 0.245 76 V C 1.992 178.085 176.094 -0.003 0.000 1.045 76 V CA 1.786 64.085 62.300 -0.003 0.000 1.024 76 V CB -0.384 31.437 31.823 -0.003 0.000 0.651 76 V HN 0.211 8.401 8.190 -0.000 0.000 0.449 77 K N -0.370 120.029 120.400 -0.003 0.000 2.063 77 K HA -0.205 4.117 4.320 0.004 0.000 0.208 77 K C 2.115 178.713 176.600 -0.003 0.000 1.048 77 K CA 1.453 57.738 56.287 -0.003 0.000 0.928 77 K CB -0.411 32.087 32.500 -0.003 0.000 0.713 77 K HN 0.240 8.490 8.250 -0.000 0.000 0.442 78 L N 1.104 122.325 121.223 -0.003 0.000 2.017 78 L HA -0.155 4.187 4.340 0.004 0.000 0.208 78 L C 2.249 179.117 176.870 -0.003 0.000 1.073 78 L CA 1.840 56.678 54.840 -0.003 0.000 0.745 78 L CB -0.697 41.360 42.059 -0.003 0.000 0.894 78 L HN 0.137 8.367 8.230 -0.000 0.000 0.432 79 A N -0.674 122.144 122.820 -0.003 0.000 1.902 79 A HA -0.251 4.072 4.320 0.004 0.000 0.217 79 A C 2.096 179.678 177.584 -0.004 0.000 1.181 79 A CA 2.109 54.144 52.037 -0.003 0.000 0.623 79 A CB -0.977 18.021 19.000 -0.003 0.000 0.818 79 A HN 0.695 8.845 8.150 -0.000 0.000 0.443 80 N N -0.687 118.011 118.700 -0.004 0.000 2.166 80 N HA -0.119 4.623 4.740 0.004 0.000 0.186 80 N C 1.828 177.335 175.510 -0.005 0.000 1.019 80 N CA 1.541 54.589 53.050 -0.004 0.000 0.856 80 N CB -0.253 38.231 38.487 -0.004 0.000 0.993 80 N HN 0.477 8.857 8.380 -0.000 0.000 0.426 81 M N 0.804 120.402 119.600 -0.004 0.000 2.175 81 M HA -0.115 4.367 4.480 0.004 0.000 0.264 81 M C 1.625 177.922 176.300 -0.005 0.000 1.063 81 M CA 1.382 56.679 55.300 -0.004 0.000 1.119 81 M CB -0.118 32.480 32.600 -0.004 0.000 1.377 81 M HN 0.133 8.423 8.290 -0.000 0.000 0.415 82 E N 0.491 120.688 120.200 -0.004 0.000 2.150 82 E HA -0.124 4.228 4.350 0.004 0.000 0.193 82 E C 2.096 178.693 176.600 -0.005 0.000 0.985 82 E CA 1.085 57.482 56.400 -0.005 0.000 0.814 82 E CB -0.125 29.573 29.700 -0.004 0.000 0.752 82 E HN 0.507 8.867 8.360 -0.000 0.000 0.466 83 A N 1.665 124.482 122.820 -0.005 0.000 1.898 83 A HA -0.187 4.135 4.320 0.004 0.000 0.216 83 A C 2.012 179.592 177.584 -0.007 0.000 1.181 83 A CA 1.054 53.087 52.037 -0.006 0.000 0.620 83 A CB -0.196 18.800 19.000 -0.006 0.000 0.819 83 A HN 0.051 8.201 8.150 -0.000 0.000 0.442 84 E N 0.118 120.314 120.200 -0.006 0.000 2.085 84 E HA -0.174 4.178 4.350 0.004 0.000 0.194 84 E C 2.018 178.613 176.600 -0.007 0.000 0.994 84 E CA 1.203 57.599 56.400 -0.007 0.000 0.801 84 E CB -0.437 29.259 29.700 -0.006 0.000 0.743 84 E HN 0.722 9.082 8.360 -0.000 0.000 0.453 85 I N 1.474 122.040 120.570 -0.007 0.000 2.179 85 I HA -0.310 3.862 4.170 0.004 0.000 0.242 85 I C 1.998 178.111 176.117 -0.008 0.000 1.088 85 I CA 1.181 62.477 61.300 -0.007 0.000 1.357 85 I CB -0.455 37.541 38.000 -0.006 0.000 1.051 85 I HN 0.136 8.346 8.210 -0.000 0.000 0.409 86 N N -0.134 118.561 118.700 -0.007 0.000 2.149 86 N HA -0.164 4.578 4.740 0.004 0.000 0.188 86 N C 1.667 177.171 175.510 -0.010 0.000 1.019 86 N CA 1.737 54.782 53.050 -0.008 0.000 0.857 86 N CB -0.119 38.364 38.487 -0.008 0.000 0.997 86 N HN 0.329 8.709 8.380 -0.000 0.000 0.426 87 T N 1.304 115.852 114.554 -0.010 0.000 2.737 87 T HA -0.070 4.283 4.350 0.004 0.000 0.265 87 T C 1.868 176.561 174.700 -0.012 0.000 1.038 87 T CA 0.534 62.627 62.100 -0.011 0.000 1.144 87 T CB -0.247 68.615 68.868 -0.011 0.000 0.866 87 T HN 0.071 8.311 8.240 -0.000 0.000 0.434 88 L N 1.275 122.491 121.223 -0.011 0.000 2.046 88 L HA -0.012 4.331 4.340 0.004 0.000 0.208 88 L C 2.195 179.058 176.870 -0.013 0.000 1.077 88 L CA 1.774 56.607 54.840 -0.012 0.000 0.747 88 L CB -0.487 41.566 42.059 -0.011 0.000 0.896 88 L HN 0.119 8.349 8.230 -0.000 0.000 0.432 89 K N -1.263 119.130 120.400 -0.012 0.000 2.057 89 K HA -0.121 4.202 4.320 0.004 0.000 0.207 89 K C 2.107 178.699 176.600 -0.014 0.000 1.049 89 K CA 1.594 57.874 56.287 -0.012 0.000 0.931 89 K CB -0.246 32.249 32.500 -0.010 0.000 0.714 89 K HN 0.273 8.523 8.250 -0.000 0.000 0.440 90 S N 1.080 116.771 115.700 -0.015 0.000 2.368 90 S HA -0.098 4.374 4.470 0.004 0.000 0.224 90 S C 1.701 176.289 174.600 -0.020 0.000 1.029 90 S CA 1.168 59.357 58.200 -0.017 0.000 0.988 90 S CB -0.049 63.141 63.200 -0.017 0.000 0.838 90 S HN 0.264 8.574 8.310 -0.000 0.000 0.462 91 K N 0.719 121.108 120.400 -0.019 0.000 2.063 91 K HA -0.083 4.240 4.320 0.004 0.000 0.208 91 K C 2.096 178.684 176.600 -0.021 0.000 1.048 91 K CA 1.084 57.359 56.287 -0.020 0.000 0.928 91 K CB -0.405 32.085 32.500 -0.018 0.000 0.713 91 K HN 0.196 8.446 8.250 -0.000 0.000 0.442 92 L N 1.902 123.113 121.223 -0.020 0.000 2.093 92 L HA -0.149 4.193 4.340 0.004 0.000 0.208 92 L C 2.226 179.082 176.870 -0.024 0.000 1.085 92 L CA 1.747 56.573 54.840 -0.022 0.000 0.755 92 L CB -0.404 41.642 42.059 -0.021 0.000 0.904 92 L HN 0.187 8.417 8.230 -0.000 0.000 0.435 93 E N -0.656 119.531 120.200 -0.022 0.000 2.153 93 E HA -0.240 4.112 4.350 0.004 0.000 0.194 93 E C 2.272 178.855 176.600 -0.028 0.000 0.988 93 E CA 1.202 57.588 56.400 -0.023 0.000 0.811 93 E CB -0.201 29.487 29.700 -0.021 0.000 0.746 93 E HN 0.622 8.982 8.360 -0.000 0.000 0.466 94 L N 0.523 121.728 121.223 -0.030 0.000 2.056 94 L HA -0.141 4.201 4.340 0.004 0.000 0.207 94 L C 2.282 179.135 176.870 -0.029 0.000 1.078 94 L CA 1.630 56.448 54.840 -0.036 0.000 0.749 94 L CB -0.419 41.619 42.059 -0.036 0.000 0.901 94 L HN 0.232 8.462 8.230 -0.000 0.000 0.433 95 T N 0.030 114.571 114.554 -0.021 0.000 2.720 95 T HA -0.212 4.140 4.350 0.004 0.000 0.268 95 T C 1.524 176.227 174.700 0.004 0.000 1.037 95 T CA 2.068 64.162 62.100 -0.010 0.000 1.144 95 T CB -0.438 68.418 68.868 -0.020 0.000 0.864 95 T HN 0.506 8.746 8.240 -0.000 0.000 0.444 96 N N 0.339 119.032 118.700 -0.012 0.000 2.142 96 N HA -0.048 4.695 4.740 0.004 0.000 0.186 96 N C 2.000 177.499 175.510 -0.018 0.000 1.023 96 N CA 0.838 53.883 53.050 -0.008 0.000 0.852 96 N CB -0.004 38.466 38.487 -0.029 0.000 0.998 96 N HN 0.358 8.738 8.380 -0.000 0.000 0.424 97 K N 0.567 120.945 120.400 -0.037 0.000 2.057 97 K HA -0.108 4.214 4.320 0.004 0.000 0.206 97 K C 1.923 178.497 176.600 -0.044 0.000 1.050 97 K CA 0.738 56.989 56.287 -0.061 0.000 0.935 97 K CB -0.164 32.296 32.500 -0.067 0.000 0.715 97 K HN 0.090 8.340 8.250 -0.000 0.000 0.439 98 L N 0.760 121.973 121.223 -0.016 0.000 2.093 98 L HA -0.164 4.178 4.340 0.004 0.000 0.208 98 L C 2.269 179.177 176.870 0.063 0.000 1.085 98 L CA 1.940 56.797 54.840 0.027 0.000 0.755 98 L CB -0.692 41.378 42.059 0.018 0.000 0.904 98 L HN 0.214 8.444 8.230 -0.000 0.000 0.435 99 H N -0.276 118.763 119.070 -0.052 0.000 2.321 99 H HA -0.046 4.513 4.556 0.004 0.000 0.300 99 H C 2.075 177.287 175.328 -0.194 0.000 1.087 99 H CA 1.875 57.877 56.048 -0.078 0.000 1.319 99 H CB -0.207 29.509 29.762 -0.078 0.000 1.379 99 H HN 0.392 8.672 8.280 -0.000 0.000 0.501 100 A N 0.166 122.723 122.820 -0.438 0.000 1.908 100 A HA -0.173 4.149 4.320 0.004 0.000 0.218 100 A C 2.400 179.592 177.584 -0.653 0.000 1.181 100 A CA 1.594 53.066 52.037 -0.941 0.000 0.627 100 A CB -1.344 17.222 19.000 -0.723 0.000 0.818 100 A HN 0.573 8.723 8.150 -0.000 0.000 0.445 101 F N 2.056 121.758 119.950 -0.412 0.000 2.069 101 F HA -0.220 4.309 4.527 0.004 0.000 0.298 101 F C 2.784 178.455 175.800 -0.215 0.000 1.113 101 F CA 2.190 60.037 58.000 -0.255 0.000 1.214 101 F CB -0.504 38.401 39.000 -0.160 0.000 0.978 101 F HN 0.317 8.617 8.300 -0.000 0.000 0.474 102 S N -0.375 115.224 115.700 -0.167 0.000 2.442 102 S HA -0.164 4.308 4.470 0.004 0.000 0.236 102 S C 1.586 176.039 174.600 -0.246 0.000 1.007 102 S CA 1.163 59.239 58.200 -0.208 0.000 0.965 102 S CB -0.489 62.675 63.200 -0.061 0.000 0.773 102 S HN 0.359 8.669 8.310 -0.000 0.000 0.504 103 M N 0.883 120.300 119.600 -0.306 0.000 2.475 103 M HA 0.332 4.814 4.480 0.004 0.000 0.261 103 M C 1.504 177.804 176.300 0.001 0.000 1.177 103 M CA 0.493 55.721 55.300 -0.120 0.000 0.979 103 M CB -0.520 32.070 32.600 -0.017 0.000 1.482 103 M HN 0.641 8.931 8.290 -0.000 0.000 0.484 104 G N 1.078 109.781 108.800 -0.163 0.000 2.176 104 G HA2 -0.246 3.717 3.960 0.004 0.000 0.232 104 G HA3 -0.246 3.717 3.960 0.004 0.000 0.232 104 G C 0.336 175.218 174.900 -0.030 0.000 0.986 104 G CA 0.012 45.063 45.100 -0.081 0.000 0.643 104 G HN 0.453 8.743 8.290 -0.000 0.000 0.522 105 K N 1.248 121.571 120.400 -0.128 0.000 2.436 105 K HA 0.225 4.548 4.320 0.004 0.000 0.282 105 K C 0.282 176.868 176.600 -0.022 0.000 1.044 105 K CA 0.024 56.273 56.287 -0.063 0.000 1.028 105 K CB 0.248 32.567 32.500 -0.302 0.000 0.919 105 K HN 0.015 8.265 8.250 -0.000 0.000 0.474 106 K N 2.201 122.619 120.400 0.030 0.000 2.144 106 K HA 0.070 4.392 4.320 0.004 0.000 0.270 106 K C -0.084 176.540 176.600 0.040 0.000 1.005 106 K CA -0.294 56.016 56.287 0.038 0.000 0.932 106 K CB 1.390 33.918 32.500 0.046 0.000 1.021 106 K HN 0.792 9.042 8.250 -0.000 0.000 0.462 107 S N -0.088 115.643 115.700 0.051 0.000 2.546 107 S HA 0.193 4.666 4.470 0.004 0.000 0.290 107 S C 1.181 175.794 174.600 0.022 0.000 1.290 107 S CA 0.258 58.480 58.200 0.036 0.000 1.069 107 S CB 0.069 63.291 63.200 0.036 0.000 0.846 107 S HN 0.876 9.186 8.310 -0.000 0.000 0.495 108 G N 1.844 110.651 108.800 0.012 0.000 2.196 108 G HA2 -0.240 3.723 3.960 0.004 0.000 0.268 108 G HA3 -0.240 3.723 3.960 0.004 0.000 0.268 108 G C 0.031 174.935 174.900 0.006 0.000 0.975 108 G CA 0.595 45.700 45.100 0.008 0.000 0.648 108 G HN 0.750 9.040 8.290 -0.000 0.000 0.538 109 K N 0.143 120.548 120.400 0.009 0.000 2.238 109 K HA 0.503 4.825 4.320 0.004 0.000 0.239 109 K C 0.532 177.114 176.600 -0.030 0.000 0.987 109 K CA -0.860 55.428 56.287 0.002 0.000 0.857 109 K CB 1.320 33.838 32.500 0.029 0.000 1.154 109 K HN 0.213 8.463 8.250 -0.000 0.000 0.439 110 K N 0.692 121.028 120.400 -0.107 0.000 2.319 110 K HA 0.111 4.433 4.320 0.004 0.000 0.265 110 K C -0.193 176.221 176.600 -0.311 0.000 1.000 110 K CA -0.154 55.986 56.287 -0.245 0.000 0.943 110 K CB 0.254 32.478 32.500 -0.460 0.000 0.950 110 K HN 0.322 8.572 8.250 -0.000 0.000 0.485 111 F N 3.538 123.261 119.950 -0.379 0.000 2.404 111 F HA 0.362 4.892 4.527 0.005 0.000 0.354 111 F C -1.242 174.387 175.800 -0.285 0.000 1.122 111 F CA -1.337 56.528 58.000 -0.226 0.000 1.080 111 F CB 0.227 39.220 39.000 -0.012 0.000 1.131 111 F HN 0.240 8.540 8.300 -0.000 0.000 0.471 112 F N 5.917 125.802 119.950 -0.108 0.000 2.458 112 F HA 0.681 5.210 4.527 0.003 0.000 0.336 112 F C -0.295 175.265 175.800 -0.401 0.000 1.114 112 F CA -1.055 56.796 58.000 -0.248 0.000 0.987 112 F CB 1.701 40.647 39.000 -0.089 0.000 1.130 112 F HN 0.376 8.676 8.300 -0.000 0.000 0.458 113 V N 2.163 121.961 119.914 -0.194 0.000 3.012 113 V HA 0.793 4.916 4.120 0.004 0.000 0.307 113 V C -1.164 174.881 176.094 -0.082 0.000 1.166 113 V CA -0.123 62.072 62.300 -0.176 0.000 0.974 113 V CB 2.472 34.098 31.823 -0.328 0.000 1.040 113 V HN 0.857 9.047 8.190 -0.000 0.000 0.428 114 T N 2.865 117.349 114.554 -0.117 0.000 2.883 114 T HA 0.445 4.797 4.350 0.004 0.000 0.301 114 T C -0.006 174.542 174.700 -0.253 0.000 1.158 114 T CA -0.004 61.982 62.100 -0.190 0.000 1.007 114 T CB 1.537 70.227 68.868 -0.297 0.000 1.186 114 T HN 0.985 9.225 8.240 -0.000 0.000 0.499 115 N N 1.600 120.194 118.700 -0.176 0.000 2.205 115 N HA 0.087 4.829 4.740 0.004 0.000 0.201 115 N C 0.422 175.920 175.510 -0.020 0.000 1.128 115 N CA 0.046 53.053 53.050 -0.071 0.000 0.867 115 N CB -0.352 38.145 38.487 0.016 0.000 0.996 115 N HN 0.814 9.194 8.380 -0.000 0.000 0.503 116 H N -1.240 117.852 119.070 0.037 0.000 3.395 116 H HA -0.173 4.385 4.556 0.003 0.000 0.222 116 H C -0.482 174.862 175.328 0.026 0.000 1.099 116 H CA 1.225 57.290 56.048 0.028 0.000 1.182 116 H CB -1.574 28.202 29.762 0.023 0.000 1.188 116 H HN 0.616 8.896 8.280 -0.000 0.000 0.317 117 E N 1.294 121.548 120.200 0.089 0.000 2.313 117 E HA 0.327 4.680 4.350 0.004 0.000 0.276 117 E C 0.019 176.659 176.600 0.067 0.000 1.031 117 E CA -0.441 56.003 56.400 0.072 0.000 0.857 117 E CB 0.786 30.520 29.700 0.057 0.000 1.040 117 E HN 0.238 8.598 8.360 -0.000 0.000 0.408 118 R N 4.537 125.070 120.500 0.055 0.000 2.346 118 R HA 0.497 4.839 4.340 0.004 0.000 0.311 118 R C -0.124 176.219 176.300 0.070 0.000 0.983 118 R CA -0.271 55.859 56.100 0.050 0.000 0.880 118 R CB 1.256 31.549 30.300 -0.011 0.000 1.100 118 R HN 0.564 8.834 8.270 -0.000 0.000 0.453 119 M N 0.120 119.804 119.600 0.140 0.000 2.773 119 M HA 0.554 5.036 4.480 0.004 0.000 0.270 119 M C -2.983 173.499 176.300 0.303 0.000 1.238 119 M CA -2.567 52.826 55.300 0.155 0.000 0.832 119 M CB 2.248 34.912 32.600 0.107 0.000 1.672 119 M HN 0.144 8.434 8.290 -0.000 0.000 0.480 120 P HA 0.119 4.539 4.420 -0.000 0.000 0.270 120 P C -0.022 177.356 177.300 0.129 0.000 1.223 120 P CA -0.230 63.031 63.100 0.268 0.000 0.785 120 P CB 0.302 32.083 31.700 0.136 0.000 0.923 121 F N 2.344 122.059 119.950 -0.391 0.000 2.091 121 F HA -0.268 4.261 4.527 0.003 0.000 0.299 121 F C 2.285 177.885 175.800 -0.332 0.000 1.103 121 F CA 2.591 60.110 58.000 -0.801 0.000 1.228 121 F CB -0.993 37.407 39.000 -1.001 0.000 0.984 121 F HN 0.316 8.616 8.300 -0.000 0.000 0.477 122 S N -0.352 115.237 115.700 -0.185 0.000 2.383 122 S HA -0.252 4.220 4.470 0.004 0.000 0.229 122 S C 2.001 176.475 174.600 -0.211 0.000 1.030 122 S CA 1.454 59.524 58.200 -0.216 0.000 1.002 122 S CB -0.718 62.440 63.200 -0.070 0.000 0.829 122 S HN 0.528 8.838 8.310 -0.000 0.000 0.467 123 K N 0.612 120.934 120.400 -0.130 0.000 2.103 123 K HA 0.081 4.403 4.320 0.004 0.000 0.204 123 K C 2.135 178.665 176.600 -0.117 0.000 1.052 123 K CA 1.141 57.377 56.287 -0.085 0.000 0.945 123 K CB -0.401 32.090 32.500 -0.016 0.000 0.722 123 K HN 0.287 8.537 8.250 -0.000 0.000 0.443 124 V N 2.056 121.874 119.914 -0.160 0.000 2.295 124 V HA -0.262 3.860 4.120 0.004 0.000 0.246 124 V C 2.067 178.005 176.094 -0.261 0.000 1.049 124 V CA 1.711 63.918 62.300 -0.155 0.000 1.024 124 V CB -0.403 31.355 31.823 -0.108 0.000 0.648 124 V HN 0.284 8.474 8.190 -0.000 0.000 0.447 125 K N 0.372 120.493 120.400 -0.465 0.000 2.032 125 K HA -0.187 4.135 4.320 0.004 0.000 0.209 125 K C 2.329 178.789 176.600 -0.232 0.000 1.048 125 K CA 1.631 57.667 56.287 -0.418 0.000 0.927 125 K CB -0.487 31.686 32.500 -0.545 0.000 0.712 125 K HN 0.479 8.729 8.250 -0.000 0.000 0.441 126 A N 1.463 124.169 122.820 -0.189 0.000 1.902 126 A HA -0.164 4.158 4.320 0.004 0.000 0.217 126 A C 2.115 179.650 177.584 -0.081 0.000 1.181 126 A CA 1.172 53.142 52.037 -0.112 0.000 0.623 126 A CB -0.538 18.410 19.000 -0.086 0.000 0.818 126 A HN 0.218 8.368 8.150 -0.000 0.000 0.443 127 L N -0.008 121.168 121.223 -0.078 0.000 1.994 127 L HA -0.176 4.167 4.340 0.004 0.000 0.208 127 L C 2.534 179.383 176.870 -0.035 0.000 1.071 127 L CA 2.292 57.108 54.840 -0.041 0.000 0.745 127 L CB -1.027 41.015 42.059 -0.028 0.000 0.892 127 L HN 0.488 8.718 8.230 -0.000 0.000 0.431 128 c N -1.287 117.267 118.600 -0.077 0.000 2.425 128 c HA -0.126 4.447 4.570 0.004 0.000 0.277 128 c C 2.957 177.002 174.090 -0.075 0.000 1.280 128 c CA 1.069 57.340 56.329 -0.097 0.000 1.744 128 c CB -1.216 41.186 42.510 -0.180 0.000 1.989 128 c HN 0.627 8.857 8.230 -0.000 0.000 0.491 129 S N 0.096 115.748 115.700 -0.081 0.000 2.370 129 S HA -0.234 4.238 4.470 0.004 0.000 0.226 129 S C 1.886 176.479 174.600 -0.011 0.000 1.033 129 S CA 1.727 59.895 58.200 -0.054 0.000 1.011 129 S CB -0.418 62.743 63.200 -0.065 0.000 0.852 129 S HN 0.775 9.085 8.310 -0.000 0.000 0.457 130 E N 0.548 120.745 120.200 -0.005 0.000 2.204 130 E HA -0.098 4.255 4.350 0.004 0.000 0.195 130 E C 1.382 178.013 176.600 0.051 0.000 0.990 130 E CA 0.780 57.190 56.400 0.016 0.000 0.821 130 E CB -0.072 29.634 29.700 0.009 0.000 0.750 130 E HN 0.458 8.818 8.360 -0.000 0.000 0.477 131 L N 0.134 121.411 121.223 0.091 0.000 2.591 131 L HA 0.156 4.498 4.340 0.004 0.000 0.228 131 L C 0.296 177.329 176.870 0.270 0.000 1.133 131 L CA -0.137 54.815 54.840 0.186 0.000 0.880 131 L CB 0.136 42.380 42.059 0.307 0.000 1.033 131 L HN 0.078 8.308 8.230 -0.000 0.000 0.450 132 R N -0.354 120.239 120.500 0.155 0.000 3.776 132 R HA -0.122 4.220 4.340 0.004 0.000 0.312 132 R C 0.238 176.628 176.300 0.149 0.000 1.181 132 R CA 0.741 56.924 56.100 0.138 0.000 0.836 132 R CB -2.534 27.854 30.300 0.146 0.000 1.324 132 R HN 0.492 8.762 8.270 -0.000 0.000 0.501 133 G N -0.918 107.867 108.800 -0.024 0.000 3.209 133 G HA2 0.767 4.730 3.960 0.004 0.000 0.236 133 G HA3 0.767 4.730 3.960 0.004 0.000 0.236 133 G C -0.213 174.480 174.900 -0.344 0.000 1.329 133 G CA 0.388 45.197 45.100 -0.486 0.000 1.015 133 G HN 0.237 8.527 8.290 -0.000 0.000 0.571 134 T N -3.591 110.717 114.554 -0.410 0.000 2.841 134 T HA 0.570 4.922 4.350 0.004 0.000 0.296 134 T C -0.562 174.010 174.700 -0.214 0.000 1.166 134 T CA -0.615 61.345 62.100 -0.234 0.000 1.007 134 T CB 1.281 70.060 68.868 -0.148 0.000 1.253 134 T HN 0.569 8.809 8.240 -0.000 0.000 0.511 135 V N 1.889 121.723 119.914 -0.132 0.000 2.585 135 V HA 0.456 4.579 4.120 0.004 0.000 0.296 135 V C 1.412 177.502 176.094 -0.007 0.000 1.035 135 V CA -0.242 62.017 62.300 -0.068 0.000 1.084 135 V CB -0.092 31.715 31.823 -0.027 0.000 0.953 135 V HN 1.261 9.451 8.190 -0.000 0.000 0.483 136 A N 6.890 129.722 122.820 0.021 0.000 2.584 136 A HA 0.332 4.655 4.320 0.004 0.000 0.239 136 A C -0.172 177.445 177.584 0.055 0.000 1.043 136 A CA 0.508 52.606 52.037 0.100 0.000 0.756 136 A CB -0.357 18.667 19.000 0.039 0.000 0.963 136 A HN 0.755 8.905 8.150 -0.000 0.000 0.511 137 I N 4.481 125.121 120.570 0.117 0.000 2.500 137 I HA 0.285 4.458 4.170 0.004 0.000 0.286 137 I C -2.578 173.590 176.117 0.084 0.000 1.063 137 I CA -2.028 59.309 61.300 0.062 0.000 1.062 137 I CB 2.766 40.776 38.000 0.016 0.000 1.223 137 I HN 0.379 8.589 8.210 -0.000 0.000 0.435 138 P HA 0.314 4.734 4.420 -0.000 0.000 0.287 138 P C -0.054 177.324 177.300 0.130 0.000 1.307 138 P CA -0.596 62.553 63.100 0.081 0.000 0.777 138 P CB 0.728 32.544 31.700 0.194 0.000 0.883 139 R N 2.278 122.775 120.500 -0.004 0.000 2.334 139 R HA 0.191 4.533 4.340 0.004 0.000 0.216 139 R C 0.254 176.465 176.300 -0.149 0.000 0.905 139 R CA 0.308 56.409 56.100 0.002 0.000 1.064 139 R CB -0.475 29.805 30.300 -0.033 0.000 1.046 139 R HN 0.637 8.907 8.270 -0.000 0.000 0.508 140 N N -2.973 115.410 118.700 -0.529 0.000 3.261 140 N HA 0.175 4.917 4.740 0.004 0.000 0.248 140 N C 0.083 174.948 175.510 -1.074 0.000 1.498 140 N CA -0.096 52.461 53.050 -0.822 0.000 0.884 140 N CB 0.124 38.445 38.487 -0.277 0.000 1.428 140 N HN -0.219 8.161 8.380 -0.000 0.000 0.517 141 A N -0.483 121.933 122.820 -0.673 0.000 1.933 141 A HA -0.186 4.137 4.320 0.004 0.000 0.218 141 A C 1.707 179.189 177.584 -0.170 0.000 1.175 141 A CA 1.869 53.733 52.037 -0.288 0.000 0.628 141 A CB -0.957 18.022 19.000 -0.035 0.000 0.814 141 A HN 0.784 8.934 8.150 -0.000 0.000 0.444 142 E N 0.146 120.263 120.200 -0.138 0.000 2.051 142 E HA -0.223 4.129 4.350 0.004 0.000 0.192 142 E C 1.835 178.406 176.600 -0.048 0.000 0.991 142 E CA 1.507 57.871 56.400 -0.061 0.000 0.799 142 E CB -0.183 29.499 29.700 -0.030 0.000 0.748 142 E HN 0.763 9.123 8.360 -0.000 0.000 0.449 143 E N 0.219 120.376 120.200 -0.072 0.000 2.150 143 E HA -0.170 4.183 4.350 0.004 0.000 0.193 143 E C 1.993 178.500 176.600 -0.155 0.000 0.985 143 E CA 0.916 57.307 56.400 -0.015 0.000 0.814 143 E CB -0.160 29.575 29.700 0.059 0.000 0.752 143 E HN 0.195 8.555 8.360 -0.000 0.000 0.466 144 N N 1.397 120.008 118.700 -0.148 0.000 2.120 144 N HA -0.204 4.538 4.740 0.004 0.000 0.188 144 N C 1.684 177.158 175.510 -0.061 0.000 1.024 144 N CA 1.346 54.367 53.050 -0.049 0.000 0.852 144 N CB 0.043 38.581 38.487 0.085 0.000 1.003 144 N HN -0.016 8.364 8.380 -0.000 0.000 0.424 145 K N -0.233 120.137 120.400 -0.050 0.000 2.057 145 K HA -0.048 4.274 4.320 0.004 0.000 0.206 145 K C 1.865 178.433 176.600 -0.052 0.000 1.050 145 K CA 1.149 57.417 56.287 -0.031 0.000 0.935 145 K CB -0.227 32.265 32.500 -0.013 0.000 0.715 145 K HN 0.224 8.474 8.250 -0.000 0.000 0.439 146 A N 1.533 124.314 122.820 -0.064 0.000 1.883 146 A HA -0.159 4.163 4.320 0.004 0.000 0.217 146 A C 2.083 179.562 177.584 -0.174 0.000 1.186 146 A CA 1.617 53.632 52.037 -0.036 0.000 0.624 146 A CB -0.604 18.461 19.000 0.109 0.000 0.822 146 A HN 0.353 8.503 8.150 -0.000 0.000 0.444 147 I N -0.703 119.609 120.570 -0.431 0.000 2.252 147 I HA -0.291 3.881 4.170 0.004 0.000 0.245 147 I C 2.807 178.801 176.117 -0.205 0.000 1.102 147 I CA 1.701 62.709 61.300 -0.487 0.000 1.385 147 I CB -0.438 37.200 38.000 -0.603 0.000 1.064 147 I HN 0.554 8.764 8.210 -0.000 0.000 0.414 148 Q N 1.541 121.264 119.800 -0.129 0.000 2.061 148 Q HA -0.267 4.075 4.340 0.004 0.000 0.204 148 Q C 1.994 177.977 176.000 -0.028 0.000 0.984 148 Q CA 2.332 58.103 55.803 -0.054 0.000 0.846 148 Q CB -0.060 28.667 28.738 -0.019 0.000 0.902 148 Q HN 0.678 8.948 8.270 -0.000 0.000 0.421 149 E N -0.839 119.348 120.200 -0.022 0.000 2.274 149 E HA -0.096 4.257 4.350 0.004 0.000 0.194 149 E C 1.918 178.533 176.600 0.025 0.000 0.996 149 E CA 1.049 57.453 56.400 0.007 0.000 0.840 149 E CB -0.013 29.696 29.700 0.015 0.000 0.772 149 E HN 0.189 8.549 8.360 -0.000 0.000 0.491 150 V N 1.612 121.531 119.914 0.008 0.000 2.407 150 V HA -0.143 3.979 4.120 0.004 0.000 0.245 150 V C 2.492 178.605 176.094 0.031 0.000 1.041 150 V CA 1.631 63.947 62.300 0.027 0.000 1.040 150 V CB -0.294 31.536 31.823 0.013 0.000 0.671 150 V HN 0.434 8.624 8.190 -0.000 0.000 0.455 151 A N -0.966 121.854 122.820 0.000 0.000 1.855 151 A HA -0.213 4.109 4.320 0.004 0.000 0.215 151 A C 1.778 179.418 177.584 0.093 0.000 1.191 151 A CA 2.036 54.085 52.037 0.020 0.000 0.613 151 A CB -0.305 18.681 19.000 -0.022 0.000 0.829 151 A HN 0.469 8.619 8.150 -0.000 0.000 0.442 152 K N -2.353 118.087 120.400 0.067 0.000 3.584 152 K HA -0.148 4.174 4.320 0.004 0.000 0.300 152 K C 0.374 177.002 176.600 0.046 0.000 1.285 152 K CA 1.843 58.169 56.287 0.064 0.000 1.008 152 K CB -2.120 30.435 32.500 0.091 0.000 1.271 152 K HN 1.010 9.260 8.250 -0.000 0.000 0.447 153 T N -4.660 109.922 114.554 0.046 0.000 2.665 153 T HA 0.517 4.870 4.350 0.004 0.000 0.303 153 T C -0.550 174.163 174.700 0.021 0.000 1.334 153 T CA -0.488 61.633 62.100 0.034 0.000 1.011 153 T CB 1.304 70.197 68.868 0.043 0.000 1.573 153 T HN 0.264 8.504 8.240 -0.000 0.000 0.492 154 S N 0.207 115.927 115.700 0.033 0.000 2.525 154 S HA 0.563 5.035 4.470 0.004 0.000 0.285 154 S C 0.140 174.733 174.600 -0.012 0.000 1.283 154 S CA -0.323 57.886 58.200 0.014 0.000 1.072 154 S CB -0.336 62.932 63.200 0.113 0.000 0.867 154 S HN 1.497 9.807 8.310 -0.000 0.000 0.492 155 A N 3.353 126.099 122.820 -0.124 0.000 2.414 155 A HA 0.705 5.027 4.320 0.004 0.000 0.306 155 A C -0.509 176.971 177.584 -0.172 0.000 1.054 155 A CA -0.945 51.024 52.037 -0.112 0.000 0.724 155 A CB 0.706 19.674 19.000 -0.054 0.000 1.267 155 A HN 0.777 8.927 8.150 -0.000 0.000 0.418 156 F N 1.181 121.124 119.950 -0.011 0.000 2.506 156 F HA 0.343 4.872 4.527 0.003 0.000 0.351 156 F C 0.541 176.306 175.800 -0.058 0.000 1.136 156 F CA 0.562 58.554 58.000 -0.014 0.000 1.298 156 F CB 0.617 39.757 39.000 0.232 0.000 1.145 156 F HN 0.344 8.644 8.300 -0.000 0.000 0.593 157 L N 1.536 122.818 121.223 0.098 0.000 2.322 157 L HA 0.473 4.815 4.340 0.004 0.000 0.269 157 L C 0.758 177.697 176.870 0.114 0.000 1.012 157 L CA -0.985 53.822 54.840 -0.054 0.000 0.815 157 L CB 1.609 43.422 42.059 -0.410 0.000 1.295 157 L HN 0.699 8.929 8.230 -0.000 0.000 0.438 158 G N 2.624 111.504 108.800 0.133 0.000 3.316 158 G HA2 0.460 4.422 3.960 0.004 0.000 0.255 158 G HA3 0.460 4.422 3.960 0.004 0.000 0.255 158 G C -0.226 174.812 174.900 0.231 0.000 0.880 158 G CA 0.099 45.349 45.100 0.250 0.000 1.956 158 G HN 0.336 8.626 8.290 -0.000 0.000 0.634 159 I N 0.741 121.377 120.570 0.110 0.000 2.656 159 I HA 0.515 4.687 4.170 0.004 0.000 0.292 159 I C -0.271 175.873 176.117 0.046 0.000 1.144 159 I CA -0.743 60.609 61.300 0.086 0.000 1.038 159 I CB 2.855 40.857 38.000 0.003 0.000 1.244 159 I HN 0.229 8.439 8.210 -0.000 0.000 0.420 160 T N -0.194 114.421 114.554 0.101 0.000 2.853 160 T HA 0.390 4.742 4.350 0.004 0.000 0.311 160 T C -1.094 173.530 174.700 -0.127 0.000 1.307 160 T CA -0.750 61.361 62.100 0.020 0.000 1.019 160 T CB 2.120 70.923 68.868 -0.109 0.000 1.264 160 T HN 0.657 8.897 8.240 -0.000 0.000 0.497 161 D N -0.149 120.018 120.400 -0.388 0.000 2.772 161 D HA 0.180 4.822 4.640 0.004 0.000 0.272 161 D C 0.641 176.758 176.300 -0.304 0.000 1.314 161 D CA -0.472 53.175 54.000 -0.588 0.000 0.835 161 D CB 0.230 40.269 40.800 -1.268 0.000 1.080 161 D HN 0.761 9.131 8.370 -0.000 0.000 0.482 162 E N -0.066 120.029 120.200 -0.177 0.000 2.153 162 E HA -0.091 4.261 4.350 0.004 0.000 0.194 162 E C 1.746 178.292 176.600 -0.090 0.000 0.988 162 E CA 0.768 57.104 56.400 -0.106 0.000 0.811 162 E CB 0.443 30.108 29.700 -0.058 0.000 0.746 162 E HN 0.172 8.532 8.360 -0.000 0.000 0.466 163 V N 0.466 120.324 119.914 -0.093 0.000 2.273 163 V HA -0.084 4.038 4.120 0.004 0.000 0.242 163 V C 1.053 177.099 176.094 -0.081 0.000 1.035 163 V CA 1.287 63.545 62.300 -0.069 0.000 1.013 163 V CB 0.126 31.917 31.823 -0.054 0.000 0.652 163 V HN 0.115 8.305 8.190 -0.000 0.000 0.452 164 T N 0.358 114.846 114.554 -0.111 0.000 2.847 164 T HA 0.338 4.690 4.350 0.004 0.000 0.291 164 T C -0.661 173.940 174.700 -0.165 0.000 0.998 164 T CA -0.341 61.694 62.100 -0.108 0.000 0.967 164 T CB 1.792 70.611 68.868 -0.082 0.000 0.954 164 T HN 0.319 8.559 8.240 -0.000 0.000 0.441 165 E N 1.861 121.974 120.200 -0.145 0.000 2.558 165 E HA 0.327 4.680 4.350 0.004 0.000 0.255 165 E C 1.384 177.874 176.600 -0.184 0.000 0.968 165 E CA 1.623 57.918 56.400 -0.175 0.000 0.939 165 E CB -0.338 29.296 29.700 -0.110 0.000 0.921 165 E HN 0.918 9.278 8.360 -0.000 0.000 0.477 166 G N 4.188 112.818 108.800 -0.284 0.000 2.217 166 G HA2 -0.255 3.707 3.960 0.004 0.000 0.246 166 G HA3 -0.255 3.707 3.960 0.004 0.000 0.246 166 G C -0.060 174.754 174.900 -0.144 0.000 0.990 166 G CA 0.221 45.227 45.100 -0.157 0.000 0.627 166 G HN 0.519 8.809 8.290 -0.000 0.000 0.522 167 Q N 0.616 120.260 119.800 -0.260 0.000 2.503 167 Q HA 0.518 4.860 4.340 0.004 0.000 0.227 167 Q C -0.393 175.457 176.000 -0.249 0.000 1.109 167 Q CA -0.301 55.417 55.803 -0.142 0.000 0.922 167 Q CB 0.056 28.735 28.738 -0.099 0.000 1.249 167 Q HN 0.375 8.645 8.270 -0.000 0.000 0.530 168 F N 2.392 122.361 119.950 0.033 0.000 2.443 168 F HA 0.278 4.807 4.527 0.003 0.000 0.353 168 F C 0.725 176.470 175.800 -0.092 0.000 1.101 168 F CA 0.182 58.192 58.000 0.017 0.000 1.226 168 F CB 0.619 39.698 39.000 0.133 0.000 1.140 168 F HN 0.199 8.499 8.300 -0.000 0.000 0.557 169 M N 3.429 123.028 119.600 -0.002 0.000 2.530 169 M HA 0.327 4.809 4.480 0.004 0.000 0.307 169 M C -0.970 175.290 176.300 -0.067 0.000 1.161 169 M CA -1.052 54.194 55.300 -0.090 0.000 0.903 169 M CB 1.790 34.375 32.600 -0.024 0.000 1.711 169 M HN 0.452 8.742 8.290 -0.000 0.000 0.451 170 Y N 0.232 120.601 120.300 0.116 0.000 2.346 170 Y HA 0.157 4.709 4.550 0.003 0.000 0.330 170 Y C 1.706 177.658 175.900 0.086 0.000 1.178 170 Y CA -0.632 57.528 58.100 0.100 0.000 1.331 170 Y CB 0.597 39.110 38.460 0.088 0.000 1.253 170 Y HN 0.558 8.838 8.280 -0.000 0.000 0.529 171 V N -1.246 118.822 119.914 0.256 0.000 2.867 171 V HA -0.193 3.929 4.120 0.004 0.000 0.260 171 V C 1.300 177.471 176.094 0.128 0.000 1.099 171 V CA 1.977 64.383 62.300 0.177 0.000 1.122 171 V CB -1.229 30.706 31.823 0.187 0.000 0.708 171 V HN 0.964 9.154 8.190 -0.000 0.000 0.490 172 T N -2.406 112.234 114.554 0.143 0.000 3.107 172 T HA 0.549 4.901 4.350 0.004 0.000 0.249 172 T C 0.953 175.715 174.700 0.103 0.000 1.096 172 T CA 0.444 62.595 62.100 0.085 0.000 1.012 172 T CB -0.167 68.723 68.868 0.036 0.000 0.977 172 T HN 1.826 10.066 8.240 -0.000 0.000 0.527 173 G N -0.662 108.235 108.800 0.162 0.000 2.885 173 G HA2 0.475 4.437 3.960 0.004 0.000 0.685 173 G HA3 0.475 4.437 3.960 0.004 0.000 0.685 173 G C -0.045 174.994 174.900 0.232 0.000 1.216 173 G CA -0.534 44.656 45.100 0.150 0.000 0.790 173 G HN 1.762 10.052 8.290 -0.000 0.000 0.631 174 G N 0.473 109.382 108.800 0.182 0.000 2.675 174 G HA2 0.310 4.273 3.960 0.004 0.000 0.686 174 G HA3 0.310 4.273 3.960 0.004 0.000 0.686 174 G C -0.134 174.851 174.900 0.141 0.000 1.215 174 G CA 0.011 45.235 45.100 0.207 0.000 0.777 174 G HN 1.155 9.445 8.290 -0.000 0.000 0.638 175 R N -0.127 120.420 120.500 0.080 0.000 2.539 175 R HA 0.441 4.783 4.340 0.004 0.000 0.275 175 R C 0.771 176.987 176.300 -0.140 0.000 1.077 175 R CA -0.765 55.319 56.100 -0.026 0.000 1.097 175 R CB 0.818 31.136 30.300 0.029 0.000 1.018 175 R HN 0.635 8.905 8.270 -0.000 0.000 0.483 176 L N 2.418 123.471 121.223 -0.283 0.000 2.499 176 L HA -0.046 4.296 4.340 0.004 0.000 0.273 176 L C 0.965 177.867 176.870 0.053 0.000 1.195 176 L CA 1.069 55.724 54.840 -0.308 0.000 0.882 176 L CB 0.868 42.887 42.059 -0.066 0.000 1.133 176 L HN 0.884 9.114 8.230 -0.000 0.000 0.483 177 T N 2.188 116.885 114.554 0.239 0.000 3.587 177 T HA 0.116 4.468 4.350 0.004 0.000 0.221 177 T C 0.402 175.215 174.700 0.189 0.000 0.921 177 T CA 0.078 62.310 62.100 0.220 0.000 1.426 177 T CB -0.771 68.256 68.868 0.265 0.000 1.340 177 T HN 0.383 8.623 8.240 -0.000 0.000 0.423 178 Y N 3.810 124.195 120.300 0.143 0.000 2.610 178 Y HA 0.422 4.974 4.550 0.003 0.000 0.332 178 Y C 0.089 175.931 175.900 -0.095 0.000 1.201 178 Y CA -0.179 57.937 58.100 0.027 0.000 1.465 178 Y CB 0.363 38.855 38.460 0.053 0.000 1.283 178 Y HN 0.671 8.951 8.280 -0.000 0.000 0.563 179 S N 3.628 118.611 115.700 -1.194 0.000 2.588 179 S HA 0.452 4.924 4.470 0.004 0.000 0.275 179 S C -1.083 172.301 174.600 -2.027 0.000 1.130 179 S CA -1.023 56.211 58.200 -1.610 0.000 0.855 179 S CB 1.861 64.563 63.200 -0.830 0.000 1.116 179 S HN 0.725 9.035 8.310 -0.000 0.000 0.472 180 N N 0.117 117.298 118.700 -2.530 0.000 2.636 180 N HA 0.295 5.038 4.740 0.004 0.000 0.287 180 N C -1.721 173.151 175.510 -1.063 0.000 1.817 180 N CA -0.479 51.630 53.050 -1.568 0.000 0.842 180 N CB 0.132 37.827 38.487 -1.320 0.000 1.353 180 N HN 0.728 9.108 8.380 -0.000 0.000 0.500 181 W N 1.742 122.682 121.300 -0.599 0.000 2.231 181 W HA 0.120 4.782 4.660 0.003 0.000 0.341 181 W C 1.229 177.650 176.519 -0.163 0.000 1.298 181 W CA -0.343 56.855 57.345 -0.244 0.000 1.266 181 W CB 0.587 29.931 29.460 -0.193 0.000 1.172 181 W HN 0.042 8.222 8.180 -0.000 0.000 0.568 182 K N 3.281 123.827 120.400 0.244 0.000 2.168 182 K HA 0.079 4.402 4.320 0.004 0.000 0.258 182 K C 0.390 177.042 176.600 0.087 0.000 1.010 182 K CA -0.692 55.667 56.287 0.120 0.000 0.929 182 K CB 0.509 33.083 32.500 0.124 0.000 0.998 182 K HN 0.397 8.647 8.250 -0.000 0.000 0.479 183 K N 2.248 122.671 120.400 0.039 0.000 2.524 183 K HA -0.148 4.174 4.320 0.004 0.000 0.279 183 K C -0.784 175.819 176.600 0.004 0.000 0.993 183 K CA 0.944 57.239 56.287 0.013 0.000 1.030 183 K CB 0.179 32.681 32.500 0.004 0.000 0.891 183 K HN 0.749 8.999 8.250 -0.000 0.000 0.488 184 D N 1.185 121.572 120.400 -0.022 0.000 3.077 184 D HA -0.140 4.502 4.640 0.004 0.000 0.212 184 D C -0.818 175.443 176.300 -0.064 0.000 1.125 184 D CA 1.251 55.227 54.000 -0.039 0.000 0.970 184 D CB -0.559 40.228 40.800 -0.021 0.000 1.110 184 D HN 0.628 8.998 8.370 -0.000 0.000 0.419 185 E N -0.146 120.007 120.200 -0.079 0.000 2.312 185 E HA 0.462 4.814 4.350 0.004 0.000 0.267 185 E C -2.353 173.952 176.600 -0.492 0.000 0.894 185 E CA -1.597 54.708 56.400 -0.159 0.000 0.773 185 E CB 2.062 31.790 29.700 0.046 0.000 1.241 185 E HN -0.004 8.356 8.360 -0.000 0.000 0.432 186 P HA 0.134 4.554 4.420 -0.000 0.000 0.278 186 P C -0.060 177.071 177.300 -0.282 0.000 1.238 186 P CA -0.188 62.523 63.100 -0.648 0.000 0.794 186 P CB 0.767 31.892 31.700 -0.958 0.000 0.955 187 N N 0.501 119.121 118.700 -0.133 0.000 2.159 187 N HA -0.015 4.728 4.740 0.004 0.000 0.217 187 N C 0.148 175.635 175.510 -0.037 0.000 1.223 187 N CA -0.177 52.827 53.050 -0.077 0.000 0.896 187 N CB -0.758 37.699 38.487 -0.051 0.000 1.064 187 N HN 0.259 8.639 8.380 -0.000 0.000 0.518 188 D N 0.422 120.813 120.400 -0.014 0.000 2.692 188 D HA -0.173 4.469 4.640 0.004 0.000 0.233 188 D C -0.724 175.579 176.300 0.005 0.000 1.172 188 D CA 0.303 54.308 54.000 0.008 0.000 0.636 188 D CB -1.274 39.520 40.800 -0.010 0.000 1.028 188 D HN 0.167 8.537 8.370 -0.000 0.000 0.419 189 V N 0.001 119.923 119.914 0.012 0.000 2.975 189 V HA 0.218 4.340 4.120 0.004 0.000 0.300 189 V C 2.309 178.412 176.094 0.015 0.000 1.186 189 V CA 1.141 63.449 62.300 0.013 0.000 1.311 189 V CB 0.356 32.192 31.823 0.022 0.000 0.917 189 V HN 0.770 8.960 8.190 -0.000 0.000 0.512 190 G N 4.538 113.344 108.800 0.011 0.000 2.700 190 G HA2 -0.422 3.541 3.960 0.004 0.000 0.350 190 G HA3 -0.422 3.541 3.960 0.004 0.000 0.350 190 G C 1.262 176.168 174.900 0.009 0.000 1.250 190 G CA 1.435 46.542 45.100 0.011 0.000 0.978 190 G HN 1.727 10.017 8.290 -0.000 0.000 0.551 191 S N 0.857 116.565 115.700 0.014 0.000 2.547 191 S HA 0.412 4.885 4.470 0.004 0.000 0.235 191 S C 1.380 175.986 174.600 0.010 0.000 0.980 191 S CA 1.075 59.282 58.200 0.011 0.000 0.941 191 S CB -0.398 62.811 63.200 0.016 0.000 0.763 191 S HN 2.708 11.018 8.310 -0.000 0.000 0.532 192 G N 0.020 108.828 108.800 0.014 0.000 2.592 192 G HA2 0.128 4.090 3.960 0.004 0.000 0.685 192 G HA3 0.128 4.090 3.960 0.004 0.000 0.685 192 G C -1.449 173.468 174.900 0.029 0.000 1.278 192 G CA -1.052 44.055 45.100 0.013 0.000 0.822 192 G HN 0.263 8.553 8.290 -0.000 0.000 0.652 193 E N 0.772 120.995 120.200 0.037 0.000 2.279 193 E HA 0.387 4.739 4.350 0.004 0.000 0.252 193 E C -0.770 175.880 176.600 0.083 0.000 0.894 193 E CA -0.739 55.702 56.400 0.068 0.000 0.785 193 E CB 1.520 31.271 29.700 0.085 0.000 1.237 193 E HN 0.370 8.730 8.360 -0.000 0.000 0.418 194 D N 1.092 121.520 120.400 0.048 0.000 2.398 194 D HA 0.108 4.750 4.640 0.004 0.000 0.210 194 D C -0.038 176.274 176.300 0.021 0.000 1.094 194 D CA 0.135 54.141 54.000 0.011 0.000 0.839 194 D CB 0.359 41.122 40.800 -0.062 0.000 0.963 194 D HN 0.236 8.606 8.370 -0.000 0.000 0.506 195 c N -0.057 118.556 118.600 0.023 0.000 2.531 195 c HA 0.737 5.309 4.570 0.004 0.000 0.369 195 c C 0.026 174.162 174.090 0.076 0.000 1.258 195 c CA -0.615 55.650 56.329 -0.105 0.000 1.876 195 c CB 2.089 44.431 42.510 -0.280 0.000 2.256 195 c HN -0.078 8.152 8.230 -0.000 0.000 0.510 196 V N 1.289 121.193 119.914 -0.016 0.000 2.709 196 V HA 0.704 4.826 4.120 0.004 0.000 0.308 196 V C -0.107 175.872 176.094 -0.193 0.000 1.062 196 V CA -0.309 61.934 62.300 -0.095 0.000 0.901 196 V CB 2.048 33.696 31.823 -0.292 0.000 1.003 196 V HN 1.047 9.237 8.190 -0.000 0.000 0.425 197 T N 1.569 115.940 114.554 -0.305 0.000 2.907 197 T HA 0.771 5.123 4.350 0.004 0.000 0.292 197 T C -0.653 173.821 174.700 -0.377 0.000 1.043 197 T CA -0.572 61.282 62.100 -0.409 0.000 1.003 197 T CB 2.134 70.616 68.868 -0.644 0.000 1.084 197 T HN 0.641 8.881 8.240 -0.000 0.000 0.483 198 I N 3.371 123.742 120.570 -0.333 0.000 2.359 198 I HA 0.608 4.780 4.170 0.004 0.000 0.294 198 I C 0.152 176.215 176.117 -0.090 0.000 0.987 198 I CA -0.724 60.460 61.300 -0.193 0.000 1.225 198 I CB 0.856 38.749 38.000 -0.178 0.000 1.366 198 I HN 0.799 9.009 8.210 -0.000 0.000 0.466 199 V N 3.018 122.930 119.914 -0.003 0.000 6.149 199 V HA 0.532 4.655 4.120 0.004 0.000 0.279 199 V C -0.655 175.452 176.094 0.022 0.000 1.601 199 V CA -0.345 61.955 62.300 0.000 0.000 0.658 199 V CB 0.221 32.050 31.823 0.010 0.000 1.462 199 V HN 0.807 8.997 8.190 -0.000 0.000 0.397 200 D N -0.081 120.334 120.400 0.025 0.000 2.424 200 D HA 0.262 4.904 4.640 0.004 0.000 0.244 200 D C 0.092 176.408 176.300 0.028 0.000 1.134 200 D CA 0.537 54.550 54.000 0.023 0.000 0.881 200 D CB 0.013 40.825 40.800 0.020 0.000 1.191 200 D HN 0.768 9.138 8.370 -0.000 0.000 0.445 201 N N 1.303 120.016 118.700 0.022 0.000 2.936 201 N HA -0.170 4.572 4.740 0.004 0.000 0.236 201 N C 1.162 176.689 175.510 0.029 0.000 0.930 201 N CA 1.608 54.670 53.050 0.020 0.000 0.966 201 N CB -1.464 37.032 38.487 0.015 0.000 1.090 201 N HN 1.080 9.460 8.380 -0.000 0.000 0.592 202 G N -1.384 107.443 108.800 0.045 0.000 2.157 202 G HA2 -0.300 3.662 3.960 0.004 0.000 0.248 202 G HA3 -0.300 3.662 3.960 0.004 0.000 0.248 202 G C -0.012 174.971 174.900 0.138 0.000 0.979 202 G CA 0.377 45.526 45.100 0.080 0.000 0.650 202 G HN 0.412 8.702 8.290 -0.000 0.000 0.529 203 L N -0.755 120.530 121.223 0.103 0.000 2.456 203 L HA 0.628 4.970 4.340 0.004 0.000 0.257 203 L C 0.639 177.685 176.870 0.294 0.000 1.162 203 L CA -0.884 54.016 54.840 0.099 0.000 0.808 203 L CB 0.374 42.461 42.059 0.047 0.000 1.136 203 L HN 0.099 8.329 8.230 -0.000 0.000 0.466 204 W N 0.757 121.977 121.300 -0.133 0.000 2.570 204 W HA 0.436 5.100 4.660 0.006 0.000 0.337 204 W C -0.225 176.329 176.519 0.057 0.000 1.067 204 W CA -0.968 56.264 57.345 -0.189 0.000 1.229 204 W CB 0.777 29.862 29.460 -0.624 0.000 1.355 204 W HN 0.304 8.484 8.180 -0.000 0.000 0.555 205 N N 1.827 120.692 118.700 0.275 0.000 2.397 205 N HA 0.156 4.899 4.740 0.004 0.000 0.291 205 N C -1.376 174.280 175.510 0.242 0.000 1.065 205 N CA -0.460 52.755 53.050 0.276 0.000 0.884 205 N CB 1.149 39.702 38.487 0.109 0.000 1.551 205 N HN 0.336 8.716 8.380 -0.000 0.000 0.487 206 D N 1.579 122.179 120.400 0.332 0.000 2.372 206 D HA 0.380 5.022 4.640 0.004 0.000 0.243 206 D C 0.362 176.736 176.300 0.123 0.000 1.121 206 D CA -0.235 53.914 54.000 0.248 0.000 0.898 206 D CB 1.166 42.124 40.800 0.264 0.000 1.202 206 D HN 0.294 8.664 8.370 -0.000 0.000 0.428 207 V N -1.920 118.058 119.914 0.107 0.000 3.182 207 V HA 0.603 4.726 4.120 0.004 0.000 0.308 207 V C -0.118 176.062 176.094 0.144 0.000 1.240 207 V CA -1.146 61.215 62.300 0.101 0.000 1.063 207 V CB 1.281 33.131 31.823 0.045 0.000 1.076 207 V HN 0.661 8.851 8.190 -0.000 0.000 0.446 208 S N -0.331 115.464 115.700 0.159 0.000 2.549 208 S HA 0.115 4.588 4.470 0.004 0.000 0.283 208 S C 1.091 175.829 174.600 0.230 0.000 1.320 208 S CA 0.168 58.459 58.200 0.151 0.000 1.058 208 S CB 0.269 63.547 63.200 0.130 0.000 0.882 208 S HN 0.950 9.260 8.310 -0.000 0.000 0.498 209 c N 4.085 122.762 118.600 0.128 0.000 2.422 209 c HA 0.001 4.573 4.570 0.004 0.000 0.286 209 c C 2.413 176.609 174.090 0.177 0.000 1.412 209 c CA 0.241 56.614 56.329 0.073 0.000 1.786 209 c CB -1.419 41.070 42.510 -0.034 0.000 1.835 209 c HN 0.859 9.089 8.230 -0.000 0.000 0.533 210 Q N 0.748 120.653 119.800 0.176 0.000 2.432 210 Q HA 0.304 4.646 4.340 0.004 0.000 0.205 210 Q C 1.076 177.201 176.000 0.209 0.000 0.945 210 Q CA 0.410 56.309 55.803 0.160 0.000 0.924 210 Q CB -0.245 28.554 28.738 0.102 0.000 1.016 210 Q HN 0.673 8.943 8.270 -0.000 0.000 0.503 211 A N 0.086 123.080 122.820 0.291 0.000 2.386 211 A HA 0.417 4.739 4.320 0.004 0.000 0.248 211 A C -0.070 177.692 177.584 0.298 0.000 1.082 211 A CA -0.286 51.897 52.037 0.242 0.000 0.789 211 A CB 0.509 19.670 19.000 0.269 0.000 1.025 211 A HN 0.140 8.290 8.150 -0.000 0.000 0.490 212 S N 1.556 117.267 115.700 0.017 0.000 2.438 212 S HA 0.547 5.019 4.470 0.004 0.000 0.293 212 S C -0.404 173.952 174.600 -0.408 0.000 1.141 212 S CA -0.423 57.775 58.200 -0.004 0.000 1.080 212 S CB 0.156 63.346 63.200 -0.017 0.000 0.978 212 S HN 0.705 9.015 8.310 -0.000 0.000 0.479 213 H N 0.465 119.473 119.070 -0.102 0.000 2.949 213 H HA 0.345 4.904 4.556 0.004 0.000 0.356 213 H C -0.245 175.035 175.328 -0.079 0.000 1.212 213 H CA -0.671 55.184 56.048 -0.321 0.000 1.136 213 H CB 1.337 30.515 29.762 -0.974 0.000 1.869 213 H HN 0.396 8.676 8.280 -0.000 0.000 0.556 214 T N 1.324 115.908 114.554 0.051 0.000 2.902 214 T HA 0.248 4.600 4.350 0.004 0.000 0.301 214 T C 0.427 175.197 174.700 0.116 0.000 1.012 214 T CA -0.266 61.877 62.100 0.072 0.000 1.151 214 T CB 0.186 69.082 68.868 0.046 0.000 0.946 214 T HN 0.546 8.786 8.240 -0.000 0.000 0.542 215 A N 3.674 126.553 122.820 0.100 0.000 2.302 215 A HA 0.558 4.880 4.320 0.004 0.000 0.295 215 A C -0.214 177.382 177.584 0.020 0.000 1.235 215 A CA -0.545 51.546 52.037 0.089 0.000 0.876 215 A CB 0.178 19.214 19.000 0.060 0.000 1.133 215 A HN 0.686 8.836 8.150 -0.000 0.000 0.533 216 V N 3.066 122.993 119.914 0.020 0.000 2.483 216 V HA 0.303 4.425 4.120 0.004 0.000 0.297 216 V C -0.187 175.892 176.094 -0.025 0.000 1.027 216 V CA -0.627 61.662 62.300 -0.018 0.000 0.855 216 V CB 1.139 32.942 31.823 -0.033 0.000 0.995 216 V HN 1.027 9.217 8.190 -0.000 0.000 0.424 217 c N 3.938 122.498 118.600 -0.066 0.000 2.399 217 c HA 0.795 5.368 4.570 0.004 0.000 0.348 217 c C 0.210 174.134 174.090 -0.276 0.000 1.183 217 c CA -0.674 55.530 56.329 -0.208 0.000 2.023 217 c CB 1.151 43.481 42.510 -0.301 0.000 2.361 217 c HN 1.020 9.250 8.230 -0.000 0.000 0.521 218 E N 0.514 120.430 120.200 -0.472 0.000 2.277 218 E HA 0.763 5.115 4.350 0.004 0.000 0.266 218 E C -1.842 174.252 176.600 -0.844 0.000 0.901 218 E CA -0.405 55.707 56.400 -0.480 0.000 0.782 218 E CB 1.324 30.902 29.700 -0.203 0.000 1.228 218 E HN 0.504 8.864 8.360 -0.000 0.000 0.424 219 F N 1.048 120.873 119.950 -0.207 0.000 2.577 219 F HA 0.458 4.987 4.527 0.003 0.000 0.318 219 F C -2.157 173.597 175.800 -0.077 0.000 1.065 219 F CA -2.405 55.556 58.000 -0.064 0.000 0.929 219 F CB 1.935 40.983 39.000 0.079 0.000 1.237 219 F HN 0.339 8.639 8.300 -0.000 0.000 0.468 220 P HA 0.139 4.559 4.420 -0.000 0.000 0.269 220 P C -0.539 176.786 177.300 0.041 0.000 1.215 220 P CA -0.090 63.031 63.100 0.036 0.000 0.780 220 P CB 0.777 32.500 31.700 0.038 0.000 0.898 221 A N 0.000 122.819 122.820 -0.002 0.000 2.254 221 A HA 0.000 4.322 4.320 0.004 0.000 0.244 221 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 221 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 221 A HN 0.000 8.150 8.150 -0.000 0.000 0.486