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 1afb_1_1 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVT IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 nan 4.320 nan 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 1.111 121.679 120.570 -0.002 0.000 2.208 74 I HA -0.266 3.905 4.170 0.001 0.000 0.245 74 I C 2.057 178.172 176.117 -0.003 0.000 1.097 74 I CA 2.424 63.722 61.300 -0.002 0.000 1.363 74 I CB 0.017 38.016 38.000 -0.002 0.000 1.051 74 I HN 0.585 8.795 8.210 0.000 0.000 0.413 75 E N -0.504 119.695 120.200 -0.003 0.000 2.152 75 E HA -0.152 4.198 4.350 0.001 0.000 0.192 75 E C 2.186 178.784 176.600 -0.003 0.000 0.983 75 E CA 1.091 57.489 56.400 -0.003 0.000 0.818 75 E CB 0.050 29.749 29.700 -0.003 0.000 0.758 75 E HN 0.346 8.706 8.360 0.000 0.000 0.467 76 V N 1.564 121.476 119.914 -0.003 0.000 2.427 76 V HA -0.251 3.869 4.120 0.001 0.000 0.248 76 V C 2.043 178.135 176.094 -0.004 0.000 1.051 76 V CA 1.669 63.967 62.300 -0.003 0.000 1.048 76 V CB -0.288 31.533 31.823 -0.003 0.000 0.666 76 V HN 0.187 8.377 8.190 0.000 0.000 0.456 77 K N -0.373 120.025 120.400 -0.003 0.000 2.057 77 K HA -0.095 4.226 4.320 0.001 0.000 0.206 77 K C 2.113 178.710 176.600 -0.004 0.000 1.050 77 K CA 1.245 57.530 56.287 -0.003 0.000 0.935 77 K CB -0.250 32.248 32.500 -0.003 0.000 0.715 77 K HN 0.348 8.598 8.250 0.000 0.000 0.439 78 L N 0.420 121.641 121.223 -0.004 0.000 2.093 78 L HA -0.169 4.172 4.340 0.001 0.000 0.208 78 L C 2.539 179.407 176.870 -0.004 0.000 1.085 78 L CA 1.007 55.845 54.840 -0.004 0.000 0.755 78 L CB -0.453 41.604 42.059 -0.003 0.000 0.904 78 L HN 0.201 8.431 8.230 0.000 0.000 0.435 79 A N 0.215 123.032 122.820 -0.004 0.000 1.902 79 A HA -0.267 4.054 4.320 0.001 0.000 0.217 79 A C 2.017 179.598 177.584 -0.005 0.000 1.181 79 A CA 2.156 54.191 52.037 -0.005 0.000 0.623 79 A CB -0.745 18.252 19.000 -0.004 0.000 0.818 79 A HN 0.504 8.654 8.150 0.000 0.000 0.443 80 N N -0.692 118.005 118.700 -0.005 0.000 2.188 80 N HA -0.146 4.594 4.740 0.001 0.000 0.184 80 N C 1.754 177.261 175.510 -0.006 0.000 1.018 80 N CA 1.848 54.895 53.050 -0.005 0.000 0.858 80 N CB -0.339 38.145 38.487 -0.005 0.000 0.989 80 N HN 0.515 8.895 8.380 0.000 0.000 0.426 81 M N 0.047 119.643 119.600 -0.005 0.000 2.159 81 M HA -0.116 4.365 4.480 0.001 0.000 0.263 81 M C 1.681 177.977 176.300 -0.006 0.000 1.063 81 M CA 1.569 56.865 55.300 -0.006 0.000 1.110 81 M CB -0.052 32.544 32.600 -0.005 0.000 1.374 81 M HN 0.194 8.484 8.290 0.000 0.000 0.411 82 E N 0.015 120.211 120.200 -0.006 0.000 2.077 82 E HA -0.171 4.180 4.350 0.001 0.000 0.193 82 E C 1.942 178.537 176.600 -0.008 0.000 0.989 82 E CA 1.318 57.714 56.400 -0.007 0.000 0.800 82 E CB -0.146 29.551 29.700 -0.006 0.000 0.746 82 E HN 0.657 9.017 8.360 0.000 0.000 0.452 83 A N 1.268 124.083 122.820 -0.008 0.000 1.902 83 A HA -0.204 4.117 4.320 0.001 0.000 0.217 83 A C 1.964 179.542 177.584 -0.009 0.000 1.181 83 A CA 1.203 53.235 52.037 -0.008 0.000 0.623 83 A CB -0.283 18.712 19.000 -0.008 0.000 0.818 83 A HN 0.095 8.245 8.150 0.000 0.000 0.443 84 E N 0.004 120.199 120.200 -0.009 0.000 2.051 84 E HA -0.157 4.194 4.350 0.001 0.000 0.192 84 E C 2.021 178.615 176.600 -0.010 0.000 0.991 84 E CA 1.200 57.594 56.400 -0.009 0.000 0.799 84 E CB -0.411 29.284 29.700 -0.008 0.000 0.748 84 E HN 0.723 9.083 8.360 0.000 0.000 0.449 85 I N 1.817 122.381 120.570 -0.010 0.000 2.226 85 I HA -0.280 3.891 4.170 0.001 0.000 0.245 85 I C 1.996 178.105 176.117 -0.013 0.000 1.100 85 I CA 0.889 62.182 61.300 -0.011 0.000 1.374 85 I CB -0.313 37.682 38.000 -0.009 0.000 1.057 85 I HN 0.033 8.243 8.210 0.000 0.000 0.413 86 N N 0.439 119.131 118.700 -0.012 0.000 2.188 86 N HA -0.148 4.592 4.740 0.001 0.000 0.184 86 N C 1.962 177.463 175.510 -0.016 0.000 1.018 86 N CA 2.092 55.134 53.050 -0.014 0.000 0.858 86 N CB -0.668 37.811 38.487 -0.012 0.000 0.989 86 N HN 0.478 8.858 8.380 0.000 0.000 0.426 87 T N -0.823 113.722 114.554 -0.015 0.000 2.821 87 T HA -0.058 4.293 4.350 0.001 0.000 0.267 87 T C 1.972 176.660 174.700 -0.019 0.000 1.046 87 T CA 0.516 62.605 62.100 -0.017 0.000 1.139 87 T CB -0.444 68.415 68.868 -0.014 0.000 0.871 87 T HN -0.006 8.234 8.240 0.000 0.000 0.454 88 L N 1.048 122.260 121.223 -0.018 0.000 2.056 88 L HA 0.156 4.497 4.340 0.001 0.000 0.207 88 L C 2.530 179.385 176.870 -0.026 0.000 1.078 88 L CA 1.613 56.441 54.840 -0.021 0.000 0.749 88 L CB -0.658 41.391 42.059 -0.017 0.000 0.901 88 L HN 0.182 8.412 8.230 0.000 0.000 0.433 89 K N -1.418 118.967 120.400 -0.024 0.000 2.057 89 K HA -0.158 4.163 4.320 0.001 0.000 0.207 89 K C 2.340 178.921 176.600 -0.031 0.000 1.049 89 K CA 1.500 57.772 56.287 -0.026 0.000 0.931 89 K CB -0.355 32.133 32.500 -0.021 0.000 0.714 89 K HN 0.291 8.541 8.250 0.000 0.000 0.440 90 S N 0.986 116.669 115.700 -0.028 0.000 2.356 90 S HA -0.141 4.329 4.470 0.001 0.000 0.223 90 S C 1.765 176.342 174.600 -0.037 0.000 1.032 90 S CA 1.389 59.570 58.200 -0.031 0.000 1.005 90 S CB 0.018 63.202 63.200 -0.026 0.000 0.867 90 S HN 0.198 8.508 8.310 0.000 0.000 0.449 91 K N 0.262 120.640 120.400 -0.036 0.000 2.097 91 K HA -0.057 4.264 4.320 0.001 0.000 0.205 91 K C 2.064 178.631 176.600 -0.055 0.000 1.050 91 K CA 1.200 57.463 56.287 -0.040 0.000 0.938 91 K CB -0.378 32.103 32.500 -0.032 0.000 0.718 91 K HN 0.297 8.547 8.250 0.000 0.000 0.442 92 L N 1.912 123.100 121.223 -0.058 0.000 2.083 92 L HA -0.177 4.163 4.340 0.001 0.000 0.209 92 L C 2.239 179.052 176.870 -0.094 0.000 1.083 92 L CA 1.876 56.668 54.840 -0.080 0.000 0.752 92 L CB -0.464 41.556 42.059 -0.066 0.000 0.899 92 L HN 0.112 8.342 8.230 0.000 0.000 0.433 93 E N -0.513 119.644 120.200 -0.070 0.000 2.077 93 E HA -0.258 4.092 4.350 0.001 0.000 0.193 93 E C 2.074 178.628 176.600 -0.077 0.000 0.989 93 E CA 1.691 58.051 56.400 -0.067 0.000 0.800 93 E CB -0.572 29.099 29.700 -0.048 0.000 0.746 93 E HN 0.416 8.776 8.360 0.000 0.000 0.452 94 L N 0.317 121.498 121.223 -0.071 0.000 2.056 94 L HA -0.100 4.241 4.340 0.001 0.000 0.207 94 L C 2.232 179.054 176.870 -0.080 0.000 1.078 94 L CA 2.232 57.032 54.840 -0.068 0.000 0.749 94 L CB -0.947 41.079 42.059 -0.055 0.000 0.901 94 L HN 0.176 8.406 8.230 0.000 0.000 0.433 95 T N -0.322 114.163 114.554 -0.114 0.000 2.720 95 T HA -0.188 4.163 4.350 0.001 0.000 0.268 95 T C 1.685 176.184 174.700 -0.336 0.000 1.037 95 T CA 2.013 63.993 62.100 -0.199 0.000 1.144 95 T CB -0.489 68.227 68.868 -0.254 0.000 0.864 95 T HN 0.511 8.751 8.240 0.000 0.000 0.444 96 N N 0.333 118.877 118.700 -0.260 0.000 2.188 96 N HA -0.045 4.696 4.740 0.001 0.000 0.184 96 N C 2.016 177.469 175.510 -0.095 0.000 1.018 96 N CA 0.786 53.712 53.050 -0.206 0.000 0.858 96 N CB 0.015 38.420 38.487 -0.136 0.000 0.989 96 N HN 0.340 8.720 8.380 0.000 0.000 0.426 97 K N 0.640 120.994 120.400 -0.077 0.000 2.026 97 K HA -0.118 4.203 4.320 0.001 0.000 0.208 97 K C 1.987 178.582 176.600 -0.008 0.000 1.048 97 K CA 0.802 57.055 56.287 -0.057 0.000 0.929 97 K CB -0.240 32.218 32.500 -0.069 0.000 0.713 97 K HN 0.087 8.337 8.250 0.000 0.000 0.439 98 L N 0.991 122.228 121.223 0.023 0.000 2.046 98 L HA -0.169 4.172 4.340 0.001 0.000 0.208 98 L C 1.990 178.989 176.870 0.217 0.000 1.077 98 L CA 1.954 56.860 54.840 0.110 0.000 0.747 98 L CB -0.595 41.531 42.059 0.111 0.000 0.896 98 L HN 0.183 8.413 8.230 0.000 0.000 0.432 99 H N -0.221 118.846 119.070 -0.006 0.000 2.321 99 H HA -0.007 4.550 4.556 0.001 0.000 0.300 99 H C 2.219 177.513 175.328 -0.058 0.000 1.087 99 H CA 1.427 57.467 56.048 -0.012 0.000 1.319 99 H CB -0.796 28.953 29.762 -0.021 0.000 1.379 99 H HN 0.481 8.761 8.280 0.000 0.000 0.501 100 A N 0.364 123.169 122.820 -0.026 0.000 1.902 100 A HA -0.182 4.139 4.320 0.001 0.000 0.217 100 A C 2.309 179.696 177.584 -0.329 0.000 1.181 100 A CA 1.521 53.298 52.037 -0.432 0.000 0.623 100 A CB -1.085 17.520 19.000 -0.658 0.000 0.818 100 A HN 0.401 8.551 8.150 0.000 0.000 0.443 101 F N 2.022 121.825 119.950 -0.246 0.000 2.069 101 F HA -0.225 4.303 4.527 0.001 0.000 0.298 101 F C 2.774 178.507 175.800 -0.111 0.000 1.113 101 F CA 2.234 60.136 58.000 -0.165 0.000 1.214 101 F CB -0.450 38.489 39.000 -0.101 0.000 0.978 101 F HN 0.313 8.613 8.300 0.000 0.000 0.474 102 S N -0.302 115.403 115.700 0.008 0.000 2.442 102 S HA -0.167 4.304 4.470 0.001 0.000 0.236 102 S C 1.641 176.173 174.600 -0.113 0.000 1.007 102 S CA 1.126 59.276 58.200 -0.084 0.000 0.965 102 S CB -0.499 62.701 63.200 0.000 0.000 0.773 102 S HN 0.340 8.650 8.310 0.000 0.000 0.504 103 M N 1.057 120.607 119.600 -0.082 0.000 2.505 103 M HA 0.325 4.806 4.480 0.001 0.000 0.230 103 M C 1.549 177.858 176.300 0.015 0.000 1.153 103 M CA 0.218 55.525 55.300 0.012 0.000 0.997 103 M CB -0.842 31.857 32.600 0.165 0.000 1.606 103 M HN 0.646 8.936 8.290 0.000 0.000 0.481 104 G N 0.968 109.689 108.800 -0.131 0.000 2.141 104 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 104 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 104 G C 0.316 175.158 174.900 -0.096 0.000 0.982 104 G CA 0.091 45.124 45.100 -0.111 0.000 0.662 104 G HN 0.460 8.750 8.290 0.000 0.000 0.527 105 K N 0.954 121.208 120.400 -0.243 0.000 2.436 105 K HA 0.254 4.575 4.320 0.001 0.000 0.282 105 K C 0.305 176.841 176.600 -0.106 0.000 1.044 105 K CA -0.085 56.047 56.287 -0.260 0.000 1.028 105 K CB 0.254 32.339 32.500 -0.692 0.000 0.919 105 K HN -0.007 8.243 8.250 0.000 0.000 0.474 106 K N 2.192 122.582 120.400 -0.017 0.000 2.144 106 K HA 0.118 4.439 4.320 0.001 0.000 0.270 106 K C -0.308 176.305 176.600 0.022 0.000 1.005 106 K CA -0.349 55.946 56.287 0.013 0.000 0.932 106 K CB 1.441 33.964 32.500 0.037 0.000 1.021 106 K HN 0.550 8.800 8.250 0.000 0.000 0.462 107 S N 0.928 116.651 115.700 0.039 0.000 2.737 107 S HA 0.120 4.590 4.470 0.001 0.000 0.315 107 S C 1.245 175.859 174.600 0.023 0.000 1.236 107 S CA 0.844 59.064 58.200 0.033 0.000 1.093 107 S CB -0.424 62.798 63.200 0.038 0.000 0.832 107 S HN 0.820 9.130 8.310 0.000 0.000 0.507 108 G N 2.520 111.330 108.800 0.017 0.000 2.168 108 G HA2 -0.242 3.719 3.960 0.001 0.000 0.263 108 G HA3 -0.242 3.719 3.960 0.001 0.000 0.263 108 G C -0.077 174.838 174.900 0.024 0.000 0.977 108 G CA 0.130 45.240 45.100 0.017 0.000 0.659 108 G HN 0.531 8.821 8.290 0.000 0.000 0.533 109 K N 0.689 121.108 120.400 0.032 0.000 2.156 109 K HA 0.435 4.756 4.320 0.001 0.000 0.250 109 K C 0.768 177.393 176.600 0.042 0.000 0.955 109 K CA -0.716 55.596 56.287 0.043 0.000 0.855 109 K CB 1.544 34.084 32.500 0.065 0.000 1.101 109 K HN 0.597 8.847 8.250 0.000 0.000 0.434 110 K N 0.887 121.288 120.400 0.000 0.000 2.219 110 K HA 0.310 4.630 4.320 0.001 0.000 0.258 110 K C -0.115 176.380 176.600 -0.175 0.000 1.008 110 K CA -0.307 55.928 56.287 -0.088 0.000 0.928 110 K CB 0.151 32.526 32.500 -0.207 0.000 0.983 110 K HN 0.440 8.690 8.250 0.000 0.000 0.484 111 F N -0.390 119.295 119.950 -0.442 0.000 2.563 111 F HA 0.629 5.157 4.527 0.001 0.000 0.316 111 F C -1.625 173.851 175.800 -0.540 0.000 1.076 111 F CA -1.792 55.955 58.000 -0.422 0.000 0.921 111 F CB 0.976 39.924 39.000 -0.086 0.000 1.209 111 F HN 0.349 8.649 8.300 0.000 0.000 0.462 112 F N 2.482 122.466 119.950 0.057 0.000 2.480 112 F HA 0.791 5.318 4.527 0.001 0.000 0.329 112 F C -0.493 175.303 175.800 -0.005 0.000 1.091 112 F CA -1.229 56.735 58.000 -0.059 0.000 0.972 112 F CB 2.011 41.003 39.000 -0.013 0.000 1.150 112 F HN 0.448 8.748 8.300 0.000 0.000 0.467 113 V N 0.846 120.829 119.914 0.115 0.000 2.971 113 V HA 0.760 4.881 4.120 0.001 0.000 0.309 113 V C -0.556 175.561 176.094 0.038 0.000 1.130 113 V CA -0.681 61.678 62.300 0.097 0.000 0.964 113 V CB 2.221 34.107 31.823 0.105 0.000 1.029 113 V HN 0.849 9.039 8.190 0.000 0.000 0.427 114 T N 0.945 115.464 114.554 -0.058 0.000 2.900 114 T HA 0.389 4.740 4.350 0.001 0.000 0.303 114 T C -0.036 174.505 174.700 -0.265 0.000 1.142 114 T CA -0.300 61.704 62.100 -0.161 0.000 1.007 114 T CB 1.641 70.359 68.868 -0.250 0.000 1.156 114 T HN 0.893 9.133 8.240 0.000 0.000 0.490 115 N N 1.654 120.247 118.700 -0.178 0.000 2.236 115 N HA 0.084 4.824 4.740 0.001 0.000 0.196 115 N C 0.300 175.785 175.510 -0.041 0.000 1.114 115 N CA 0.014 53.005 53.050 -0.098 0.000 0.859 115 N CB -0.367 38.117 38.487 -0.005 0.000 0.982 115 N HN 0.797 9.178 8.380 0.000 0.000 0.493 116 H N -1.081 118.014 119.070 0.042 0.000 2.992 116 H HA -0.165 4.392 4.556 0.001 0.000 0.266 116 H C -0.554 174.793 175.328 0.031 0.000 1.200 116 H CA 1.172 57.241 56.048 0.034 0.000 1.135 116 H CB -1.733 28.045 29.762 0.027 0.000 1.282 116 H HN 0.638 8.918 8.280 0.000 0.000 0.351 117 E N 0.841 121.100 120.200 0.098 0.000 2.242 117 E HA 0.454 4.805 4.350 0.001 0.000 0.275 117 E C -0.015 176.629 176.600 0.073 0.000 1.002 117 E CA -0.649 55.797 56.400 0.076 0.000 0.841 117 E CB 1.119 30.852 29.700 0.055 0.000 1.109 117 E HN 0.228 8.588 8.360 0.000 0.000 0.394 118 R N 3.689 124.224 120.500 0.058 0.000 2.460 118 R HA 0.545 4.885 4.340 0.001 0.000 0.303 118 R C -0.257 176.082 176.300 0.066 0.000 0.968 118 R CA -0.371 55.761 56.100 0.053 0.000 0.889 118 R CB 1.432 31.728 30.300 -0.007 0.000 1.123 118 R HN 0.563 8.833 8.270 0.000 0.000 0.455 119 M N -0.113 119.564 119.600 0.129 0.000 2.732 119 M HA 0.524 5.004 4.480 0.001 0.000 0.272 119 M C -3.009 173.447 176.300 0.259 0.000 1.203 119 M CA -2.484 52.896 55.300 0.133 0.000 0.841 119 M CB 2.239 34.891 32.600 0.085 0.000 1.685 119 M HN 0.158 8.448 8.290 0.000 0.000 0.492 120 P HA 0.129 4.549 4.420 0.000 0.000 0.270 120 P C 0.023 177.317 177.300 -0.010 0.000 1.223 120 P CA -0.229 62.981 63.100 0.183 0.000 0.785 120 P CB 0.308 32.058 31.700 0.083 0.000 0.923 121 F N 2.172 121.790 119.950 -0.554 0.000 2.120 121 F HA -0.265 4.262 4.527 0.001 0.000 0.300 121 F C 2.200 177.774 175.800 -0.376 0.000 1.095 121 F CA 2.560 60.026 58.000 -0.889 0.000 1.249 121 F CB -0.955 37.403 39.000 -1.071 0.000 0.995 121 F HN 0.294 8.594 8.300 0.000 0.000 0.480 122 S N -0.211 115.321 115.700 -0.280 0.000 2.400 122 S HA -0.202 4.268 4.470 0.001 0.000 0.232 122 S C 1.988 176.436 174.600 -0.254 0.000 1.025 122 S CA 1.081 59.118 58.200 -0.271 0.000 0.993 122 S CB -0.530 62.606 63.200 -0.105 0.000 0.808 122 S HN 0.366 8.676 8.310 0.000 0.000 0.478 123 K N 1.102 121.393 120.400 -0.182 0.000 2.062 123 K HA 0.143 4.464 4.320 0.001 0.000 0.205 123 K C 2.303 178.814 176.600 -0.148 0.000 1.051 123 K CA 1.033 57.248 56.287 -0.119 0.000 0.941 123 K CB -0.929 31.543 32.500 -0.047 0.000 0.719 123 K HN 0.384 8.634 8.250 0.000 0.000 0.440 124 V N 2.407 122.204 119.914 -0.195 0.000 2.295 124 V HA -0.247 3.873 4.120 0.001 0.000 0.246 124 V C 2.389 178.320 176.094 -0.271 0.000 1.049 124 V CA 1.691 63.884 62.300 -0.178 0.000 1.024 124 V CB -0.430 31.307 31.823 -0.142 0.000 0.648 124 V HN 0.304 8.494 8.190 0.000 0.000 0.447 125 K N 0.264 120.380 120.400 -0.473 0.000 2.009 125 K HA -0.203 4.118 4.320 0.001 0.000 0.210 125 K C 2.355 178.814 176.600 -0.235 0.000 1.049 125 K CA 1.696 57.733 56.287 -0.417 0.000 0.929 125 K CB -0.556 31.617 32.500 -0.544 0.000 0.714 125 K HN 0.479 8.729 8.250 0.000 0.000 0.440 126 A N 1.821 124.522 122.820 -0.198 0.000 1.908 126 A HA -0.173 4.148 4.320 0.001 0.000 0.218 126 A C 2.180 179.710 177.584 -0.089 0.000 1.181 126 A CA 1.272 53.237 52.037 -0.120 0.000 0.627 126 A CB -0.660 18.282 19.000 -0.097 0.000 0.818 126 A HN 0.312 8.462 8.150 0.000 0.000 0.445 127 L N -0.504 120.666 121.223 -0.088 0.000 1.976 127 L HA -0.234 4.107 4.340 0.001 0.000 0.209 127 L C 2.570 179.414 176.870 -0.044 0.000 1.071 127 L CA 2.190 57.000 54.840 -0.051 0.000 0.746 127 L CB -0.465 41.570 42.059 -0.039 0.000 0.890 127 L HN 0.489 8.719 8.230 0.000 0.000 0.432 128 c N -0.926 117.625 118.600 -0.081 0.000 2.422 128 c HA -0.150 4.421 4.570 0.001 0.000 0.279 128 c C 3.253 177.294 174.090 -0.082 0.000 1.305 128 c CA 1.173 57.444 56.329 -0.098 0.000 1.757 128 c CB -0.969 41.436 42.510 -0.175 0.000 1.962 128 c HN 0.699 8.929 8.230 0.000 0.000 0.499 129 S N 0.280 115.929 115.700 -0.085 0.000 2.368 129 S HA -0.214 4.257 4.470 0.001 0.000 0.225 129 S C 1.926 176.512 174.600 -0.022 0.000 1.030 129 S CA 1.860 60.023 58.200 -0.062 0.000 0.999 129 S CB -0.364 62.793 63.200 -0.072 0.000 0.844 129 S HN 0.755 9.065 8.310 0.000 0.000 0.459 130 E N 0.161 120.352 120.200 -0.016 0.000 2.153 130 E HA -0.058 4.293 4.350 0.001 0.000 0.194 130 E C 1.523 178.145 176.600 0.036 0.000 0.988 130 E CA 0.958 57.361 56.400 0.005 0.000 0.811 130 E CB -0.119 29.580 29.700 -0.000 0.000 0.746 130 E HN 0.549 8.909 8.360 0.000 0.000 0.466 131 L N 0.136 121.400 121.223 0.068 0.000 2.591 131 L HA 0.196 4.537 4.340 0.001 0.000 0.228 131 L C 0.437 177.441 176.870 0.224 0.000 1.133 131 L CA 0.037 54.967 54.840 0.150 0.000 0.880 131 L CB -0.102 42.107 42.059 0.249 0.000 1.033 131 L HN 0.118 8.348 8.230 0.000 0.000 0.450 132 R N 0.114 120.687 120.500 0.122 0.000 3.531 132 R HA -0.149 4.192 4.340 0.001 0.000 0.280 132 R C 0.362 176.739 176.300 0.128 0.000 1.130 132 R CA 0.368 56.531 56.100 0.106 0.000 0.757 132 R CB -2.048 28.314 30.300 0.102 0.000 1.218 132 R HN 0.537 8.807 8.270 0.000 0.000 0.454 133 G N -0.851 107.929 108.800 -0.033 0.000 3.251 133 G HA2 0.769 4.730 3.960 0.001 0.000 0.248 133 G HA3 0.769 4.730 3.960 0.001 0.000 0.248 133 G C -0.343 174.357 174.900 -0.333 0.000 1.320 133 G CA 0.250 45.082 45.100 -0.448 0.000 0.982 133 G HN 0.171 8.461 8.290 0.000 0.000 0.575 134 T N -3.267 111.038 114.554 -0.414 0.000 2.864 134 T HA 0.583 4.934 4.350 0.001 0.000 0.299 134 T C -0.570 173.999 174.700 -0.218 0.000 1.166 134 T CA -0.618 61.340 62.100 -0.237 0.000 1.007 134 T CB 1.351 70.123 68.868 -0.161 0.000 1.219 134 T HN 0.589 8.829 8.240 0.000 0.000 0.506 135 V N 1.826 121.667 119.914 -0.122 0.000 2.585 135 V HA 0.472 4.592 4.120 0.001 0.000 0.296 135 V C 1.395 177.490 176.094 0.002 0.000 1.035 135 V CA -0.362 61.908 62.300 -0.050 0.000 1.084 135 V CB -0.012 31.823 31.823 0.021 0.000 0.953 135 V HN 1.273 9.463 8.190 0.000 0.000 0.483 136 A N 6.717 129.559 122.820 0.036 0.000 2.587 136 A HA 0.353 4.674 4.320 0.001 0.000 0.235 136 A C -0.155 177.465 177.584 0.060 0.000 1.044 136 A CA 0.483 52.589 52.037 0.115 0.000 0.754 136 A CB -0.360 18.703 19.000 0.105 0.000 0.968 136 A HN 0.756 8.906 8.150 0.000 0.000 0.509 137 I N 5.019 125.658 120.570 0.115 0.000 2.497 137 I HA 0.296 4.467 4.170 0.001 0.000 0.284 137 I C -2.419 173.756 176.117 0.097 0.000 1.060 137 I CA -1.928 59.413 61.300 0.067 0.000 1.071 137 I CB 2.714 40.737 38.000 0.039 0.000 1.216 137 I HN 0.481 8.691 8.210 0.000 0.000 0.442 138 P HA 0.324 4.744 4.420 0.000 0.000 0.292 138 P C -0.404 176.995 177.300 0.166 0.000 1.287 138 P CA -0.568 62.596 63.100 0.106 0.000 0.800 138 P CB 1.498 33.306 31.700 0.179 0.000 0.945 139 R N 2.119 122.601 120.500 -0.032 0.000 2.397 139 R HA 0.200 4.541 4.340 0.001 0.000 0.241 139 R C 0.278 176.321 176.300 -0.428 0.000 0.914 139 R CA 0.118 56.185 56.100 -0.055 0.000 1.071 139 R CB -0.333 29.944 30.300 -0.038 0.000 1.116 139 R HN 0.658 8.928 8.270 0.000 0.000 0.524 140 N N -2.554 115.650 118.700 -0.827 0.000 3.116 140 N HA 0.208 4.949 4.740 0.001 0.000 0.244 140 N C 0.206 175.206 175.510 -0.849 0.000 1.485 140 N CA -0.088 52.349 53.050 -1.020 0.000 0.884 140 N CB 0.183 38.452 38.487 -0.364 0.000 1.415 140 N HN -0.207 8.173 8.380 0.000 0.000 0.524 141 A N -0.166 122.383 122.820 -0.453 0.000 1.917 141 A HA -0.244 4.077 4.320 0.001 0.000 0.219 141 A C 1.759 179.289 177.584 -0.089 0.000 1.182 141 A CA 2.147 54.107 52.037 -0.129 0.000 0.633 141 A CB -1.097 17.893 19.000 -0.018 0.000 0.819 141 A HN 0.838 8.988 8.150 0.000 0.000 0.448 142 E N -0.192 119.954 120.200 -0.090 0.000 2.051 142 E HA -0.244 4.106 4.350 0.001 0.000 0.192 142 E C 1.930 178.518 176.600 -0.019 0.000 0.991 142 E CA 1.525 57.904 56.400 -0.034 0.000 0.799 142 E CB -0.182 29.509 29.700 -0.014 0.000 0.748 142 E HN 0.762 9.122 8.360 0.000 0.000 0.449 143 E N 0.130 120.307 120.200 -0.039 0.000 2.106 143 E HA -0.185 4.166 4.350 0.001 0.000 0.192 143 E C 2.001 178.511 176.600 -0.149 0.000 0.984 143 E CA 1.068 57.466 56.400 -0.004 0.000 0.806 143 E CB -0.155 29.583 29.700 0.062 0.000 0.750 143 E HN 0.223 8.583 8.360 0.000 0.000 0.458 144 N N 0.957 119.602 118.700 -0.091 0.000 2.104 144 N HA -0.218 4.523 4.740 0.001 0.000 0.190 144 N C 1.695 177.178 175.510 -0.046 0.000 1.024 144 N CA 1.383 54.432 53.050 -0.001 0.000 0.853 144 N CB 0.065 38.659 38.487 0.178 0.000 1.008 144 N HN -0.126 8.254 8.380 0.000 0.000 0.424 145 K N 0.507 120.887 120.400 -0.034 0.000 2.057 145 K HA 0.092 4.413 4.320 0.001 0.000 0.206 145 K C 1.731 178.304 176.600 -0.045 0.000 1.050 145 K CA 1.407 57.680 56.287 -0.022 0.000 0.935 145 K CB -0.774 31.724 32.500 -0.004 0.000 0.715 145 K HN 0.230 8.480 8.250 0.000 0.000 0.439 146 A N 0.763 123.547 122.820 -0.059 0.000 1.877 146 A HA -0.121 4.200 4.320 0.001 0.000 0.216 146 A C 2.299 179.784 177.584 -0.166 0.000 1.186 146 A CA 1.868 53.888 52.037 -0.028 0.000 0.620 146 A CB -0.742 18.335 19.000 0.128 0.000 0.822 146 A HN 0.344 8.494 8.150 0.000 0.000 0.443 147 I N -0.509 119.774 120.570 -0.479 0.000 2.179 147 I HA -0.332 3.839 4.170 0.001 0.000 0.242 147 I C 2.827 178.829 176.117 -0.193 0.000 1.088 147 I CA 1.878 62.870 61.300 -0.514 0.000 1.357 147 I CB -0.450 37.174 38.000 -0.626 0.000 1.051 147 I HN 0.576 8.786 8.210 0.000 0.000 0.409 148 Q N 1.334 121.057 119.800 -0.128 0.000 2.077 148 Q HA -0.283 4.057 4.340 0.001 0.000 0.206 148 Q C 1.987 177.976 176.000 -0.018 0.000 0.989 148 Q CA 2.065 57.838 55.803 -0.050 0.000 0.853 148 Q CB -0.090 28.636 28.738 -0.020 0.000 0.907 148 Q HN 0.552 8.822 8.270 0.000 0.000 0.418 149 E N -0.514 119.680 120.200 -0.010 0.000 2.150 149 E HA -0.126 4.225 4.350 0.001 0.000 0.193 149 E C 2.093 178.723 176.600 0.050 0.000 0.985 149 E CA 1.127 57.541 56.400 0.022 0.000 0.814 149 E CB 0.191 29.907 29.700 0.027 0.000 0.752 149 E HN 0.232 8.592 8.360 0.000 0.000 0.466 150 V N 1.211 121.154 119.914 0.048 0.000 2.323 150 V HA -0.200 3.921 4.120 0.001 0.000 0.244 150 V C 2.273 178.425 176.094 0.098 0.000 1.041 150 V CA 1.849 64.201 62.300 0.087 0.000 1.025 150 V CB -0.466 31.423 31.823 0.109 0.000 0.656 150 V HN 0.286 8.476 8.190 0.000 0.000 0.451 151 A N -1.244 121.608 122.820 0.053 0.000 1.897 151 A HA -0.148 4.173 4.320 0.001 0.000 0.215 151 A C 1.483 179.138 177.584 0.119 0.000 1.181 151 A CA 1.382 53.464 52.037 0.075 0.000 0.620 151 A CB -0.324 18.687 19.000 0.017 0.000 0.821 151 A HN 0.557 8.707 8.150 0.000 0.000 0.443 152 K N -0.885 119.556 120.400 0.069 0.000 3.069 152 K HA -0.173 4.148 4.320 0.001 0.000 0.267 152 K C 0.037 176.660 176.600 0.038 0.000 1.082 152 K CA 0.923 57.240 56.287 0.050 0.000 0.782 152 K CB -2.080 30.453 32.500 0.054 0.000 1.230 152 K HN 0.660 8.910 8.250 0.000 0.000 0.488 153 T N -1.845 112.729 114.554 0.033 0.000 2.636 153 T HA 0.180 4.531 4.350 0.001 0.000 0.298 153 T C -1.390 173.316 174.700 0.009 0.000 1.849 153 T CA -0.118 61.997 62.100 0.026 0.000 0.963 153 T CB 0.895 69.788 68.868 0.042 0.000 1.907 153 T HN 0.223 8.463 8.240 0.000 0.000 0.496 154 S N 1.104 116.811 115.700 0.010 0.000 2.516 154 S HA 0.636 5.107 4.470 0.001 0.000 0.282 154 S C 0.072 174.633 174.600 -0.066 0.000 1.286 154 S CA -0.035 58.133 58.200 -0.054 0.000 1.066 154 S CB 0.393 63.557 63.200 -0.059 0.000 0.884 154 S HN 1.271 9.581 8.310 0.000 0.000 0.491 155 A N 2.887 125.612 122.820 -0.159 0.000 2.449 155 A HA 0.718 5.039 4.320 0.001 0.000 0.302 155 A C -0.674 176.806 177.584 -0.174 0.000 1.048 155 A CA -0.880 51.087 52.037 -0.116 0.000 0.708 155 A CB 0.644 19.623 19.000 -0.034 0.000 1.274 155 A HN 0.671 8.821 8.150 0.000 0.000 0.410 156 F N 1.043 121.000 119.950 0.012 0.000 2.518 156 F HA 0.404 4.932 4.527 0.001 0.000 0.359 156 F C 0.586 176.366 175.800 -0.034 0.000 1.118 156 F CA 0.542 58.551 58.000 0.015 0.000 1.287 156 F CB 0.509 39.661 39.000 0.254 0.000 1.132 156 F HN 0.359 8.659 8.300 0.000 0.000 0.587 157 L N 1.375 122.656 121.223 0.098 0.000 2.313 157 L HA 0.525 4.866 4.340 0.001 0.000 0.268 157 L C 0.956 177.889 176.870 0.105 0.000 1.010 157 L CA -1.029 53.783 54.840 -0.048 0.000 0.814 157 L CB 1.453 43.274 42.059 -0.396 0.000 1.304 157 L HN 0.701 8.931 8.230 0.000 0.000 0.441 158 G N 2.074 110.943 108.800 0.115 0.000 3.455 158 G HA2 0.438 4.399 3.960 0.001 0.000 0.250 158 G HA3 0.438 4.399 3.960 0.001 0.000 0.250 158 G C -0.186 174.831 174.900 0.195 0.000 1.071 158 G CA 0.093 45.325 45.100 0.220 0.000 1.812 158 G HN 0.316 8.606 8.290 0.000 0.000 0.643 159 I N 0.991 121.602 120.570 0.067 0.000 2.534 159 I HA 0.486 4.656 4.170 0.001 0.000 0.288 159 I C -0.191 175.962 176.117 0.060 0.000 1.077 159 I CA -0.640 60.692 61.300 0.054 0.000 1.051 159 I CB 2.690 40.633 38.000 -0.094 0.000 1.234 159 I HN 0.205 8.415 8.210 0.000 0.000 0.425 160 T N 0.113 114.751 114.554 0.139 0.000 2.843 160 T HA 0.386 4.737 4.350 0.001 0.000 0.302 160 T C -0.938 173.696 174.700 -0.109 0.000 1.232 160 T CA -0.728 61.417 62.100 0.075 0.000 1.009 160 T CB 2.136 70.928 68.868 -0.127 0.000 1.254 160 T HN 0.637 8.877 8.240 0.000 0.000 0.504 161 D N -0.508 119.610 120.400 -0.471 0.000 2.696 161 D HA 0.181 4.822 4.640 0.001 0.000 0.269 161 D C 0.610 176.713 176.300 -0.328 0.000 1.319 161 D CA -0.425 53.179 54.000 -0.659 0.000 0.826 161 D CB 0.187 40.151 40.800 -1.393 0.000 1.086 161 D HN 0.763 9.133 8.370 0.000 0.000 0.481 162 E N 0.010 120.098 120.200 -0.187 0.000 2.106 162 E HA -0.091 4.259 4.350 0.001 0.000 0.192 162 E C 1.929 178.482 176.600 -0.079 0.000 0.984 162 E CA 0.845 57.182 56.400 -0.105 0.000 0.806 162 E CB 0.328 29.997 29.700 -0.052 0.000 0.750 162 E HN 0.121 8.481 8.360 0.000 0.000 0.458 163 V N 0.625 120.495 119.914 -0.075 0.000 2.307 163 V HA -0.123 3.998 4.120 0.001 0.000 0.245 163 V C 0.959 177.018 176.094 -0.057 0.000 1.045 163 V CA 1.422 63.693 62.300 -0.049 0.000 1.024 163 V CB -0.092 31.713 31.823 -0.030 0.000 0.651 163 V HN 0.165 8.355 8.190 0.000 0.000 0.449 164 T N 0.189 114.690 114.554 -0.088 0.000 3.066 164 T HA 0.301 4.652 4.350 0.001 0.000 0.318 164 T C -0.676 173.946 174.700 -0.130 0.000 0.979 164 T CA -0.450 61.601 62.100 -0.082 0.000 1.025 164 T CB 1.657 70.490 68.868 -0.059 0.000 1.002 164 T HN 0.311 8.551 8.240 0.000 0.000 0.453 165 E N 1.875 122.009 120.200 -0.109 0.000 2.708 165 E HA 0.268 4.619 4.350 0.001 0.000 0.260 165 E C 1.457 177.977 176.600 -0.133 0.000 0.937 165 E CA 1.943 58.266 56.400 -0.128 0.000 0.953 165 E CB -0.345 29.326 29.700 -0.050 0.000 0.915 165 E HN 0.927 9.287 8.360 0.000 0.000 0.487 166 G N 4.021 112.698 108.800 -0.205 0.000 2.299 166 G HA2 -0.260 3.700 3.960 0.001 0.000 0.237 166 G HA3 -0.260 3.700 3.960 0.001 0.000 0.237 166 G C -0.265 174.574 174.900 -0.101 0.000 1.027 166 G CA 0.297 45.331 45.100 -0.111 0.000 0.619 166 G HN 0.543 8.833 8.290 0.000 0.000 0.513 167 Q N 0.758 120.456 119.800 -0.170 0.000 2.421 167 Q HA 0.577 4.918 4.340 0.001 0.000 0.242 167 Q C -0.530 175.371 176.000 -0.165 0.000 1.024 167 Q CA -0.351 55.403 55.803 -0.082 0.000 0.891 167 Q CB 0.302 29.007 28.738 -0.054 0.000 1.222 167 Q HN 0.374 8.644 8.270 0.000 0.000 0.483 168 F N 2.904 122.879 119.950 0.043 0.000 2.456 168 F HA 0.292 4.820 4.527 0.001 0.000 0.358 168 F C 0.653 176.416 175.800 -0.062 0.000 1.095 168 F CA 0.198 58.223 58.000 0.041 0.000 1.216 168 F CB 0.660 39.771 39.000 0.184 0.000 1.125 168 F HN 0.240 8.540 8.300 0.000 0.000 0.549 169 M N 3.213 122.835 119.600 0.037 0.000 2.619 169 M HA 0.341 4.822 4.480 0.001 0.000 0.297 169 M C -1.045 175.222 176.300 -0.055 0.000 1.229 169 M CA -1.013 54.245 55.300 -0.070 0.000 0.860 169 M CB 1.777 34.374 32.600 -0.004 0.000 1.741 169 M HN 0.333 8.623 8.290 0.000 0.000 0.462 170 Y N 0.132 120.502 120.300 0.116 0.000 2.336 170 Y HA 0.180 4.731 4.550 0.002 0.000 0.331 170 Y C 1.692 177.642 175.900 0.084 0.000 1.211 170 Y CA -0.390 57.767 58.100 0.095 0.000 1.346 170 Y CB 0.257 38.767 38.460 0.083 0.000 1.271 170 Y HN 0.527 8.807 8.280 0.000 0.000 0.538 171 V N -1.270 118.799 119.914 0.258 0.000 2.594 171 V HA -0.204 3.917 4.120 0.001 0.000 0.253 171 V C 1.282 177.457 176.094 0.134 0.000 1.069 171 V CA 2.080 64.488 62.300 0.179 0.000 1.082 171 V CB -1.486 30.447 31.823 0.183 0.000 0.680 171 V HN 0.928 9.118 8.190 0.000 0.000 0.469 172 T N -1.593 113.050 114.554 0.147 0.000 3.194 172 T HA 0.486 4.837 4.350 0.001 0.000 0.251 172 T C 1.039 175.806 174.700 0.111 0.000 1.132 172 T CA 0.506 62.658 62.100 0.087 0.000 1.028 172 T CB -0.660 68.223 68.868 0.026 0.000 0.976 172 T HN 1.830 10.070 8.240 0.000 0.000 0.535 173 G N -0.375 108.526 108.800 0.168 0.000 2.895 173 G HA2 0.453 4.414 3.960 0.001 0.000 0.686 173 G HA3 0.453 4.414 3.960 0.001 0.000 0.686 173 G C 0.020 175.059 174.900 0.232 0.000 1.108 173 G CA -0.672 44.521 45.100 0.156 0.000 0.761 173 G HN 1.800 10.090 8.290 0.000 0.000 0.611 174 G N 0.889 109.800 108.800 0.186 0.000 2.650 174 G HA2 0.448 4.409 3.960 0.001 0.000 0.686 174 G HA3 0.448 4.409 3.960 0.001 0.000 0.686 174 G C 0.015 174.996 174.900 0.136 0.000 1.205 174 G CA 0.381 45.600 45.100 0.200 0.000 0.781 174 G HN 2.129 10.419 8.290 0.000 0.000 0.648 175 R N 1.043 121.592 120.500 0.083 0.000 2.582 175 R HA 0.607 4.948 4.340 0.001 0.000 0.271 175 R C 0.632 176.886 176.300 -0.076 0.000 1.078 175 R CA -0.805 55.290 56.100 -0.008 0.000 1.127 175 R CB 0.774 31.101 30.300 0.044 0.000 1.038 175 R HN 0.488 8.758 8.270 0.000 0.000 0.500 176 L N 2.061 123.166 121.223 -0.195 0.000 2.525 176 L HA -0.036 4.305 4.340 0.001 0.000 0.278 176 L C 1.323 178.274 176.870 0.136 0.000 1.218 176 L CA 0.436 55.183 54.840 -0.156 0.000 0.878 176 L CB 0.712 42.767 42.059 -0.006 0.000 1.127 176 L HN 0.992 9.222 8.230 0.000 0.000 0.492 177 T N -0.995 113.751 114.554 0.320 0.000 2.971 177 T HA 0.091 4.441 4.350 0.001 0.000 0.252 177 T C -0.211 174.654 174.700 0.276 0.000 1.022 177 T CA -0.110 62.154 62.100 0.273 0.000 0.980 177 T CB 0.130 69.169 68.868 0.285 0.000 1.044 177 T HN 0.433 8.673 8.240 0.000 0.000 0.501 178 Y N 2.178 122.581 120.300 0.171 0.000 2.470 178 Y HA 0.615 5.167 4.550 0.003 0.000 0.341 178 Y C -1.184 174.691 175.900 -0.042 0.000 1.021 178 Y CA -1.095 57.041 58.100 0.061 0.000 1.025 178 Y CB 2.089 40.605 38.460 0.093 0.000 1.266 178 Y HN 0.250 8.530 8.280 0.000 0.000 0.448 179 S N 3.432 118.446 115.700 -1.144 0.000 2.588 179 S HA 0.533 5.004 4.470 0.001 0.000 0.275 179 S C -1.417 172.012 174.600 -1.952 0.000 1.130 179 S CA -0.874 56.407 58.200 -1.532 0.000 0.855 179 S CB 1.926 64.692 63.200 -0.725 0.000 1.116 179 S HN 0.693 9.003 8.310 0.000 0.000 0.472 180 N N 0.182 117.374 118.700 -2.514 0.000 2.622 180 N HA 0.293 5.034 4.740 0.001 0.000 0.293 180 N C -1.767 173.029 175.510 -1.191 0.000 1.788 180 N CA -0.479 51.596 53.050 -1.625 0.000 0.860 180 N CB 0.120 37.778 38.487 -1.381 0.000 1.388 180 N HN 0.734 9.114 8.380 0.000 0.000 0.496 181 W N 1.674 122.550 121.300 -0.707 0.000 2.193 181 W HA 0.195 4.857 4.660 0.002 0.000 0.338 181 W C 1.279 177.670 176.519 -0.212 0.000 1.310 181 W CA -0.352 56.812 57.345 -0.302 0.000 1.243 181 W CB 0.630 29.960 29.460 -0.218 0.000 1.165 181 W HN -0.034 8.146 8.180 0.000 0.000 0.566 182 K N 2.504 123.012 120.400 0.180 0.000 2.180 182 K HA 0.065 4.386 4.320 0.001 0.000 0.251 182 K C 0.349 176.975 176.600 0.044 0.000 1.014 182 K CA -0.602 55.726 56.287 0.069 0.000 0.913 182 K CB 0.465 33.010 32.500 0.075 0.000 1.008 182 K HN 0.377 8.627 8.250 0.000 0.000 0.490 183 K N 1.538 121.938 120.400 -0.001 0.000 2.436 183 K HA -0.104 4.217 4.320 0.001 0.000 0.275 183 K C -0.668 175.909 176.600 -0.038 0.000 0.999 183 K CA 0.695 56.968 56.287 -0.023 0.000 0.980 183 K CB 0.317 32.799 32.500 -0.029 0.000 0.919 183 K HN 0.707 8.957 8.250 0.000 0.000 0.484 184 D N 1.041 121.407 120.400 -0.058 0.000 3.079 184 D HA -0.166 4.475 4.640 0.001 0.000 0.214 184 D C -0.675 175.565 176.300 -0.101 0.000 1.145 184 D CA 1.093 55.048 54.000 -0.076 0.000 0.958 184 D CB -0.453 40.306 40.800 -0.069 0.000 1.117 184 D HN 0.539 8.909 8.370 0.000 0.000 0.416 185 Q N -0.128 119.602 119.800 -0.116 0.000 2.387 185 Q HA 0.510 4.851 4.340 0.001 0.000 0.273 185 Q C -2.329 173.363 176.000 -0.513 0.000 1.089 185 Q CA -1.516 54.176 55.803 -0.185 0.000 0.824 185 Q CB 2.288 31.026 28.738 -0.001 0.000 1.367 185 Q HN 0.056 8.326 8.270 0.000 0.000 0.443 186 P HA 0.166 4.586 4.420 0.000 0.000 0.277 186 P C -0.399 176.765 177.300 -0.227 0.000 1.240 186 P CA -0.128 62.621 63.100 -0.585 0.000 0.798 186 P CB 0.996 32.153 31.700 -0.904 0.000 0.979 187 D N -0.714 119.654 120.400 -0.054 0.000 2.520 187 D HA 0.010 4.651 4.640 0.001 0.000 0.223 187 D C 0.205 176.602 176.300 0.162 0.000 1.186 187 D CA -0.228 53.795 54.000 0.039 0.000 0.821 187 D CB -0.949 39.869 40.800 0.029 0.000 1.072 187 D HN 0.281 8.651 8.370 0.000 0.000 0.518 188 D N 0.314 120.823 120.400 0.182 0.000 2.692 188 D HA -0.254 4.386 4.640 0.001 0.000 0.233 188 D C -0.857 175.629 176.300 0.311 0.000 1.172 188 D CA 0.488 54.615 54.000 0.211 0.000 0.636 188 D CB -1.312 39.600 40.800 0.186 0.000 1.028 188 D HN 0.432 8.802 8.370 0.000 0.000 0.419 189 W N 0.642 122.012 121.300 0.117 0.000 2.223 189 W HA 0.267 4.928 4.660 0.001 0.000 0.334 189 W C 0.147 176.704 176.519 0.063 0.000 1.334 189 W CA -0.183 57.251 57.345 0.149 0.000 1.246 189 W CB 0.145 29.687 29.460 0.136 0.000 1.184 189 W HN 0.177 8.357 8.180 0.000 0.000 0.563 190 Y N 2.969 122.984 120.300 -0.475 0.000 2.507 190 Y HA 0.160 4.711 4.550 0.001 0.000 0.263 190 Y C 2.329 177.449 175.900 -1.301 0.000 1.093 190 Y CA 0.959 58.612 58.100 -0.744 0.000 1.285 190 Y CB -0.364 37.862 38.460 -0.390 0.000 1.115 190 Y HN 0.664 8.944 8.280 0.000 0.000 0.533 191 G N -0.108 107.664 108.800 -1.714 0.000 2.601 191 G HA2 -0.298 3.663 3.960 0.001 0.000 0.214 191 G HA3 -0.298 3.663 3.960 0.001 0.000 0.214 191 G C 1.002 175.001 174.900 -1.503 0.000 1.132 191 G CA 1.209 45.381 45.100 -1.547 0.000 0.761 191 G HN 0.649 8.939 8.290 0.000 0.000 0.550 192 H N -2.200 116.048 119.070 -1.369 0.000 2.547 192 H HA 0.305 4.862 4.556 0.001 0.000 0.272 192 H C 2.090 177.279 175.328 -0.231 0.000 0.989 192 H CA 0.220 55.959 56.048 -0.515 0.000 1.214 192 H CB -0.381 29.290 29.762 -0.153 0.000 1.389 192 H HN 0.247 8.527 8.280 0.000 0.000 0.577 193 G N 0.628 109.197 108.800 -0.386 0.000 2.175 193 G HA2 -0.342 3.619 3.960 0.001 0.000 0.265 193 G HA3 -0.342 3.619 3.960 0.001 0.000 0.265 193 G C 0.946 175.848 174.900 0.004 0.000 0.979 193 G CA 0.682 45.691 45.100 -0.151 0.000 0.663 193 G HN 0.504 8.794 8.290 0.000 0.000 0.533 194 L N 0.275 121.622 121.223 0.207 0.000 2.418 194 L HA 0.422 4.762 4.340 0.001 0.000 0.218 194 L C 1.572 178.514 176.870 0.119 0.000 1.125 194 L CA 0.745 55.699 54.840 0.190 0.000 0.835 194 L CB -0.297 41.886 42.059 0.207 0.000 0.953 194 L HN 1.137 9.367 8.230 0.000 0.000 0.454 195 G N -0.573 108.273 108.800 0.077 0.000 3.067 195 G HA2 0.298 4.258 3.960 0.001 0.000 0.686 195 G HA3 0.298 4.258 3.960 0.001 0.000 0.686 195 G C 0.005 174.930 174.900 0.042 0.000 1.119 195 G CA -0.626 44.496 45.100 0.037 0.000 0.790 195 G HN 0.594 8.884 8.290 0.000 0.000 0.605 196 G N 0.035 108.820 108.800 -0.025 0.000 2.829 196 G HA2 0.490 4.451 3.960 0.001 0.000 0.628 196 G HA3 0.490 4.451 3.960 0.001 0.000 0.628 196 G C 1.208 175.664 174.900 -0.739 0.000 1.412 196 G CA 0.736 45.732 45.100 -0.174 0.000 0.864 196 G HN 2.402 10.692 8.290 0.000 0.000 0.544 197 G N -0.978 107.219 108.800 -1.005 0.000 3.086 197 G HA2 0.575 4.536 3.960 0.001 0.000 0.159 197 G HA3 0.575 4.536 3.960 0.001 0.000 0.159 197 G C -0.136 174.693 174.900 -0.120 0.000 1.654 197 G CA 0.367 44.865 45.100 -1.003 0.000 1.078 197 G HN 0.840 9.130 8.290 0.000 0.000 0.558 198 E N 0.069 120.265 120.200 -0.007 0.000 2.220 198 E HA 0.291 4.642 4.350 0.001 0.000 0.256 198 E C -1.084 175.572 176.600 0.093 0.000 0.881 198 E CA -0.412 56.034 56.400 0.077 0.000 0.766 198 E CB 1.999 31.806 29.700 0.179 0.000 1.187 198 E HN 0.244 8.604 8.360 0.000 0.000 0.419 199 D N 1.116 121.541 120.400 0.041 0.000 2.433 199 D HA 0.120 4.761 4.640 0.001 0.000 0.211 199 D C -0.164 176.165 176.300 0.048 0.000 1.114 199 D CA 0.146 54.152 54.000 0.010 0.000 0.837 199 D CB 0.430 41.184 40.800 -0.075 0.000 0.984 199 D HN 0.242 8.612 8.370 0.000 0.000 0.505 200 c N 0.046 118.680 118.600 0.057 0.000 2.505 200 c HA 0.748 5.318 4.570 0.001 0.000 0.358 200 c C -0.034 174.122 174.090 0.111 0.000 1.226 200 c CA -0.641 55.651 56.329 -0.061 0.000 1.900 200 c CB 2.117 44.505 42.510 -0.204 0.000 2.306 200 c HN -0.090 8.140 8.230 0.000 0.000 0.512 201 V N 1.452 121.372 119.914 0.010 0.000 2.709 201 V HA 0.713 4.834 4.120 0.001 0.000 0.308 201 V C -0.051 175.930 176.094 -0.189 0.000 1.062 201 V CA -0.304 61.943 62.300 -0.088 0.000 0.901 201 V CB 2.028 33.667 31.823 -0.307 0.000 1.003 201 V HN 1.046 9.236 8.190 0.000 0.000 0.425 202 T N 1.509 115.888 114.554 -0.292 0.000 2.908 202 T HA 0.753 5.104 4.350 0.001 0.000 0.290 202 T C -0.595 173.889 174.700 -0.359 0.000 1.034 202 T CA -0.571 61.289 62.100 -0.399 0.000 1.010 202 T CB 2.085 70.572 68.868 -0.635 0.000 1.068 202 T HN 0.642 8.882 8.240 0.000 0.000 0.481 203 I N 3.625 124.000 120.570 -0.325 0.000 2.331 203 I HA 0.533 4.704 4.170 0.001 0.000 0.292 203 I C 0.265 176.318 176.117 -0.107 0.000 0.998 203 I CA -0.918 60.272 61.300 -0.184 0.000 1.267 203 I CB 0.725 38.625 38.000 -0.166 0.000 1.386 203 I HN 0.770 8.980 8.210 0.000 0.000 0.476 204 V N 3.342 123.238 119.914 -0.031 0.000 3.513 204 V HA 0.381 4.502 4.120 0.001 0.000 0.297 204 V C 0.876 176.964 176.094 -0.009 0.000 1.058 204 V CA -0.139 62.141 62.300 -0.034 0.000 1.003 204 V CB 0.861 32.672 31.823 -0.020 0.000 1.236 204 V HN 0.768 8.958 8.190 0.000 0.000 0.436 205 D N 1.713 122.109 120.400 -0.007 0.000 2.133 205 D HA -0.210 4.431 4.640 0.001 0.000 0.192 205 D C 1.581 177.884 176.300 0.005 0.000 1.001 205 D CA 2.528 56.528 54.000 0.000 0.000 0.844 205 D CB -0.461 40.340 40.800 0.000 0.000 0.944 205 D HN 0.947 9.317 8.370 0.000 0.000 0.447 206 N N -0.862 117.842 118.700 0.007 0.000 2.383 206 N HA 0.097 4.838 4.740 0.001 0.000 0.192 206 N C 1.316 176.836 175.510 0.016 0.000 1.141 206 N CA 0.910 53.964 53.050 0.007 0.000 0.851 206 N CB 0.394 38.882 38.487 0.001 0.000 0.976 206 N HN 0.245 8.625 8.380 0.000 0.000 0.465 207 G N -0.485 108.335 108.800 0.033 0.000 2.217 207 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 207 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 207 G C -0.118 174.852 174.900 0.116 0.000 0.990 207 G CA 0.305 45.445 45.100 0.067 0.000 0.627 207 G HN 0.337 8.627 8.290 0.000 0.000 0.522 208 L N -0.261 121.004 121.223 0.069 0.000 2.466 208 L HA 0.569 4.910 4.340 0.001 0.000 0.257 208 L C 0.696 177.715 176.870 0.248 0.000 1.189 208 L CA -0.828 54.040 54.840 0.046 0.000 0.813 208 L CB 0.274 42.333 42.059 0.001 0.000 1.118 208 L HN 0.138 8.368 8.230 0.000 0.000 0.471 209 W N 0.561 121.778 121.300 -0.140 0.000 2.578 209 W HA 0.453 5.113 4.660 0.000 0.000 0.346 209 W C -0.202 176.353 176.519 0.060 0.000 1.075 209 W CA -0.980 56.261 57.345 -0.173 0.000 1.233 209 W CB 0.677 29.797 29.460 -0.566 0.000 1.358 209 W HN 0.309 8.489 8.180 0.000 0.000 0.574 210 N N 1.546 120.405 118.700 0.266 0.000 2.336 210 N HA 0.171 4.912 4.740 0.001 0.000 0.290 210 N C -1.499 174.135 175.510 0.208 0.000 1.058 210 N CA -0.483 52.706 53.050 0.231 0.000 0.865 210 N CB 1.330 39.852 38.487 0.058 0.000 1.581 210 N HN 0.341 8.721 8.380 0.000 0.000 0.480 211 D N 2.477 123.026 120.400 0.248 0.000 2.304 211 D HA 0.381 5.022 4.640 0.001 0.000 0.250 211 D C -0.261 176.119 176.300 0.134 0.000 1.107 211 D CA -0.070 54.056 54.000 0.210 0.000 0.885 211 D CB 1.226 42.171 40.800 0.241 0.000 1.192 211 D HN 0.463 8.833 8.370 0.000 0.000 0.436 212 I N 0.006 120.640 120.570 0.106 0.000 3.191 212 I HA 0.263 4.434 4.170 0.001 0.000 0.313 212 I C -0.609 175.540 176.117 0.053 0.000 1.193 212 I CA -0.763 60.578 61.300 0.069 0.000 0.968 212 I CB 2.267 40.254 38.000 -0.021 0.000 1.262 212 I HN 0.435 8.645 8.210 0.000 0.000 0.456 213 S N 2.193 117.841 115.700 -0.087 0.000 2.549 213 S HA 0.049 4.520 4.470 0.001 0.000 0.283 213 S C 1.133 175.790 174.600 0.095 0.000 1.320 213 S CA -0.216 57.898 58.200 -0.143 0.000 1.058 213 S CB 0.240 63.161 63.200 -0.465 0.000 0.882 213 S HN 0.746 9.056 8.310 0.000 0.000 0.498 214 c N 4.087 122.720 118.600 0.056 0.000 2.437 214 c HA -0.002 4.569 4.570 0.001 0.000 0.283 214 c C 2.354 176.517 174.090 0.122 0.000 1.424 214 c CA 0.267 56.629 56.329 0.055 0.000 1.782 214 c CB -1.475 41.021 42.510 -0.025 0.000 1.833 214 c HN 0.877 9.107 8.230 0.000 0.000 0.532 215 Q N 0.751 120.611 119.800 0.099 0.000 2.424 215 Q HA 0.296 4.637 4.340 0.001 0.000 0.204 215 Q C 1.033 177.115 176.000 0.138 0.000 0.933 215 Q CA 0.431 56.290 55.803 0.093 0.000 0.929 215 Q CB -0.183 28.584 28.738 0.048 0.000 1.037 215 Q HN 0.671 8.941 8.270 0.000 0.000 0.511 216 A N 0.107 123.052 122.820 0.208 0.000 2.346 216 A HA 0.468 4.789 4.320 0.001 0.000 0.252 216 A C -0.098 177.632 177.584 0.242 0.000 1.089 216 A CA -0.394 51.746 52.037 0.172 0.000 0.797 216 A CB 0.595 19.707 19.000 0.186 0.000 1.047 216 A HN 0.124 8.274 8.150 0.000 0.000 0.494 217 S N 1.282 116.956 115.700 -0.043 0.000 2.422 217 S HA 0.541 5.012 4.470 0.001 0.000 0.308 217 S C -0.534 173.792 174.600 -0.456 0.000 1.097 217 S CA -0.447 57.723 58.200 -0.051 0.000 1.099 217 S CB 0.078 63.252 63.200 -0.043 0.000 0.976 217 S HN 0.680 8.990 8.310 0.000 0.000 0.471 218 H N 0.554 119.630 119.070 0.010 0.000 2.907 218 H HA 0.357 4.913 4.556 0.001 0.000 0.361 218 H C -0.169 175.153 175.328 -0.011 0.000 1.194 218 H CA -0.704 55.220 56.048 -0.207 0.000 1.152 218 H CB 1.239 30.548 29.762 -0.755 0.000 1.867 218 H HN 0.369 8.649 8.280 0.000 0.000 0.561 219 T N 1.376 115.989 114.554 0.098 0.000 2.902 219 T HA 0.223 4.574 4.350 0.001 0.000 0.301 219 T C 0.468 175.253 174.700 0.142 0.000 1.012 219 T CA -0.217 61.946 62.100 0.105 0.000 1.151 219 T CB 0.064 68.983 68.868 0.085 0.000 0.946 219 T HN 0.547 8.787 8.240 0.000 0.000 0.542 220 A N 3.838 126.730 122.820 0.120 0.000 2.302 220 A HA 0.550 4.871 4.320 0.001 0.000 0.295 220 A C -0.178 177.433 177.584 0.046 0.000 1.235 220 A CA -0.545 51.553 52.037 0.102 0.000 0.876 220 A CB 0.190 19.230 19.000 0.066 0.000 1.133 220 A HN 0.692 8.842 8.150 0.000 0.000 0.533 221 V N 3.252 123.195 119.914 0.049 0.000 2.443 221 V HA 0.267 4.387 4.120 0.001 0.000 0.293 221 V C -0.205 175.895 176.094 0.010 0.000 1.021 221 V CA -0.635 61.683 62.300 0.030 0.000 0.848 221 V CB 1.142 32.985 31.823 0.032 0.000 0.998 221 V HN 1.023 9.213 8.190 0.000 0.000 0.424 222 c N 3.647 122.224 118.600 -0.038 0.000 2.365 222 c HA 0.686 5.257 4.570 0.001 0.000 0.349 222 c C 0.253 174.126 174.090 -0.362 0.000 1.191 222 c CA -0.594 55.599 56.329 -0.226 0.000 2.114 222 c CB 1.127 43.467 42.510 -0.283 0.000 2.367 222 c HN 0.948 9.178 8.230 0.000 0.000 0.530 223 E N 0.566 120.385 120.200 -0.635 0.000 2.238 223 E HA 0.669 5.020 4.350 0.001 0.000 0.267 223 E C -1.834 174.089 176.600 -1.129 0.000 0.887 223 E CA -0.322 55.661 56.400 -0.695 0.000 0.769 223 E CB 1.038 30.561 29.700 -0.294 0.000 1.187 223 E HN 0.558 8.918 8.360 0.000 0.000 0.416 224 F N 3.422 123.072 119.950 -0.500 0.000 2.551 224 F HA 0.430 4.957 4.527 0.000 0.000 0.316 224 F C -1.979 173.723 175.800 -0.164 0.000 1.089 224 F CA -2.201 55.616 58.000 -0.305 0.000 0.915 224 F CB 1.581 40.362 39.000 -0.366 0.000 1.186 224 F HN 0.312 8.612 8.300 0.000 0.000 0.456 225 P HA 0.075 4.495 4.420 0.000 0.000 0.269 225 P C -0.418 176.937 177.300 0.092 0.000 1.211 225 P CA -0.092 63.036 63.100 0.047 0.000 0.781 225 P CB 0.565 32.291 31.700 0.043 0.000 0.877 226 A N 0.000 122.845 122.820 0.042 0.000 2.254 226 A HA 0.000 4.321 4.320 0.001 0.000 0.244 226 A CA 0.000 52.064 52.037 0.044 0.000 0.836 226 A CB 0.000 19.012 19.000 0.021 0.000 0.831 226 A HN 0.000 8.150 8.150 0.000 0.000 0.486