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 2hnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADITLISGS TLGGAEYVAE HLAEKLEEAG FTTETLHGPL LEDLPASGIW DATA SEQUENCE LVISSTHGAG DIPDNLSPFY EALQEQKPDL SAVRFGAIGI GSREYDTFCG DATA SEQUENCE AIDKLEAELK NSGAKQTGET LKINILDHDI PEDPAEEWLG SWVNLLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 1.933 124.784 122.820 0.052 0.000 2.330 2 A HA 0.265 4.550 4.320 0.075 0.080 0.329 2 A C -2.405 175.242 177.584 0.105 0.000 1.135 2 A CA -0.216 51.867 52.037 0.077 0.000 0.817 2 A CB 1.662 20.704 19.000 0.070 0.000 1.269 2 A HN 0.056 8.235 8.150 0.048 0.000 0.469 3 D N -0.009 120.455 120.400 0.106 0.000 2.454 3 D HA 0.180 4.870 4.640 0.083 0.000 0.219 3 D C -0.746 175.615 176.300 0.102 0.000 1.081 3 D CA 0.319 54.364 54.000 0.075 0.000 0.867 3 D CB 2.443 43.238 40.800 -0.008 0.000 1.054 3 D HN 0.258 8.559 8.370 0.107 0.133 0.500 4 I N 0.197 120.855 120.570 0.147 0.000 2.595 4 I HA 0.414 4.934 4.170 0.230 -0.212 0.275 4 I C -1.218 175.026 176.117 0.213 0.000 1.092 4 I CA -1.249 60.161 61.300 0.185 0.000 1.145 4 I CB 0.773 38.847 38.000 0.122 0.000 1.276 4 I HN -0.279 8.016 8.210 0.141 0.000 0.497 5 T N 8.883 123.624 114.554 0.313 0.000 2.769 5 T HA -0.035 4.339 4.350 0.040 0.000 0.293 5 T C -0.398 174.345 174.700 0.072 0.000 0.931 5 T CA 1.141 63.289 62.100 0.080 0.000 1.139 5 T CB -0.208 68.521 68.868 -0.231 0.000 0.881 5 T HN 0.319 8.930 8.240 0.619 0.000 0.532 6 L N 7.176 128.420 121.223 0.035 0.000 2.436 6 L HA 0.032 4.528 4.340 0.055 -0.123 0.265 6 L C -0.734 176.108 176.870 -0.047 0.000 1.168 6 L CA 0.617 55.472 54.840 0.026 0.000 0.815 6 L CB 0.939 43.026 42.059 0.047 0.000 1.109 6 L HN 0.858 9.004 8.230 0.029 0.101 0.462 7 I N 1.719 122.263 120.570 -0.045 0.000 2.668 7 I HA 0.268 4.480 4.170 -0.154 -0.134 0.276 7 I C -1.131 174.953 176.117 -0.055 0.000 1.139 7 I CA -1.032 60.203 61.300 -0.109 0.000 1.133 7 I CB -0.185 37.716 38.000 -0.165 0.000 1.327 7 I HN 0.927 9.048 8.210 0.005 0.092 0.520 8 S N 6.292 121.963 115.700 -0.049 0.000 2.572 8 S HA 0.007 4.456 4.470 -0.036 0.000 0.279 8 S C -0.858 173.687 174.600 -0.091 0.000 1.341 8 S CA 1.076 59.236 58.200 -0.066 0.000 1.043 8 S CB 0.652 63.786 63.200 -0.111 0.000 0.887 8 S HN 0.318 8.603 8.310 -0.041 0.000 0.516 9 G N 1.422 110.173 108.800 -0.083 0.000 3.298 9 G HA2 0.157 4.311 3.960 -0.078 0.000 0.303 9 G HA3 0.157 4.156 3.960 -0.036 -0.060 0.303 9 G C -2.729 172.134 174.900 -0.061 0.000 1.668 9 G CA 0.169 45.230 45.100 -0.066 0.000 0.733 9 G HN -0.231 8.019 8.290 -0.065 0.000 0.453 10 S N 2.301 117.947 115.700 -0.089 0.000 2.579 10 S HA 0.324 4.773 4.470 -0.035 0.000 0.272 10 S C -0.882 173.678 174.600 -0.067 0.000 1.141 10 S CA -1.806 56.358 58.200 -0.059 0.000 0.843 10 S CB 3.305 66.479 63.200 -0.044 0.000 1.122 10 S HN -0.450 7.781 8.310 -0.132 0.000 0.468 11 T N -1.421 113.115 114.554 -0.031 0.000 3.010 11 T HA 0.056 4.383 4.350 -0.038 0.000 0.252 11 T C 0.821 175.517 174.700 -0.008 0.000 1.047 11 T CA 2.143 64.230 62.100 -0.022 0.000 1.140 11 T CB 0.075 68.936 68.868 -0.012 0.000 0.885 11 T HN 0.168 8.405 8.240 -0.005 0.000 0.464 12 L N -1.411 119.820 121.223 0.013 0.000 2.093 12 L HA 0.076 4.425 4.340 0.014 0.000 0.208 12 L C 0.712 177.567 176.870 -0.026 0.000 1.085 12 L CA 1.103 55.949 54.840 0.010 0.000 0.755 12 L CB -0.585 41.490 42.059 0.026 0.000 0.904 12 L HN 0.012 8.262 8.230 0.035 0.000 0.435 13 G N -4.562 104.207 108.800 -0.052 0.000 2.211 13 G HA2 -0.260 3.608 3.960 -0.153 0.000 0.201 13 G HA3 -0.260 3.611 3.960 -0.148 0.000 0.201 13 G C 1.210 176.084 174.900 -0.043 0.000 0.997 13 G CA 0.007 45.042 45.100 -0.108 0.000 0.652 13 G HN -0.755 7.509 8.290 -0.044 0.000 0.500 14 G N 1.771 110.594 108.800 0.037 0.000 2.440 14 G HA2 -0.388 3.709 3.960 0.228 0.000 0.218 14 G HA3 -0.388 3.617 3.960 0.075 0.000 0.218 14 G C 0.338 175.290 174.900 0.086 0.000 1.154 14 G CA 1.639 46.805 45.100 0.109 0.000 0.767 14 G HN 0.390 8.693 8.290 0.022 0.000 0.552 15 A N 1.008 123.841 122.820 0.021 0.000 1.969 15 A HA -0.207 4.136 4.320 0.039 0.000 0.218 15 A C 2.213 179.796 177.584 -0.001 0.000 1.169 15 A CA 2.628 54.671 52.037 0.011 0.000 0.635 15 A CB -0.880 18.108 19.000 -0.020 0.000 0.810 15 A HN 0.230 8.377 8.150 -0.004 0.000 0.445 16 E N -0.161 120.000 120.200 -0.065 0.000 2.072 16 E HA -0.365 3.917 4.350 -0.113 0.000 0.191 16 E C 2.461 179.076 176.600 0.026 0.000 0.985 16 E CA 2.968 59.305 56.400 -0.105 0.000 0.801 16 E CB -0.168 29.387 29.700 -0.242 0.000 0.750 16 E HN -0.589 7.595 8.360 -0.085 0.125 0.452 17 Y N 0.160 120.451 120.300 -0.015 0.000 2.097 17 Y HA -0.371 4.186 4.550 0.010 0.000 0.282 17 Y C 2.348 178.276 175.900 0.045 0.000 1.152 17 Y CA 3.143 61.246 58.100 0.004 0.000 1.136 17 Y CB -0.273 38.174 38.460 -0.021 0.000 0.975 17 Y HN 0.096 8.433 8.280 0.095 0.000 0.498 18 V N -0.866 119.181 119.914 0.222 0.000 2.343 18 V HA -0.486 3.767 4.120 0.221 0.000 0.247 18 V C 2.167 178.372 176.094 0.185 0.000 1.051 18 V CA 4.061 66.472 62.300 0.186 0.000 1.036 18 V CB -0.834 31.062 31.823 0.123 0.000 0.654 18 V HN -0.045 8.267 8.190 0.204 0.000 0.451 19 A N -0.413 122.489 122.820 0.138 0.000 1.877 19 A HA -0.351 4.042 4.320 0.122 0.000 0.216 19 A C 1.821 179.486 177.584 0.135 0.000 1.186 19 A CA 3.597 55.704 52.037 0.117 0.000 0.620 19 A CB -0.915 18.125 19.000 0.068 0.000 0.822 19 A HN 0.396 8.501 8.150 0.111 0.111 0.443 20 E N -1.057 119.233 120.200 0.150 0.000 2.077 20 E HA -0.438 3.987 4.350 0.125 0.000 0.193 20 E C 1.857 178.577 176.600 0.201 0.000 0.989 20 E CA 3.144 59.638 56.400 0.158 0.000 0.800 20 E CB -0.071 29.724 29.700 0.158 0.000 0.746 20 E HN -0.052 8.395 8.360 0.145 0.000 0.452 21 H N 0.255 119.390 119.070 0.107 0.000 2.321 21 H HA -0.247 4.355 4.556 0.076 0.000 0.300 21 H C 2.475 177.854 175.328 0.085 0.000 1.087 21 H CA 3.005 59.104 56.048 0.085 0.000 1.319 21 H CB 0.610 30.413 29.762 0.069 0.000 1.379 21 H HN -0.143 8.328 8.280 0.319 0.000 0.501 22 L N -1.779 119.499 121.223 0.093 0.000 2.046 22 L HA -0.429 3.894 4.340 -0.029 0.000 0.208 22 L C 1.965 178.871 176.870 0.060 0.000 1.077 22 L CA 2.932 57.803 54.840 0.052 0.000 0.747 22 L CB -0.193 41.952 42.059 0.142 0.000 0.896 22 L HN 0.262 8.604 8.230 0.186 0.000 0.432 23 A N -1.293 121.579 122.820 0.087 0.000 1.933 23 A HA -0.431 3.941 4.320 0.087 0.000 0.218 23 A C 1.585 179.205 177.584 0.059 0.000 1.175 23 A CA 3.266 55.352 52.037 0.081 0.000 0.628 23 A CB -0.962 18.090 19.000 0.087 0.000 0.814 23 A HN 0.466 8.574 8.150 0.108 0.107 0.444 24 E N -0.926 119.308 120.200 0.057 0.000 2.051 24 E HA -0.362 4.015 4.350 0.045 0.000 0.192 24 E C 2.341 178.940 176.600 -0.001 0.000 0.991 24 E CA 2.953 59.377 56.400 0.041 0.000 0.799 24 E CB -0.002 29.742 29.700 0.073 0.000 0.748 24 E HN -0.185 8.222 8.360 0.079 0.000 0.449 25 K N -1.740 118.635 120.400 -0.041 0.000 2.057 25 K HA -0.215 4.066 4.320 -0.066 0.000 0.207 25 K C 2.787 179.350 176.600 -0.062 0.000 1.049 25 K CA 2.104 58.351 56.287 -0.066 0.000 0.931 25 K CB -0.483 31.956 32.500 -0.101 0.000 0.714 25 K HN -0.556 7.658 8.250 -0.060 0.000 0.440 26 L N -0.978 120.231 121.223 -0.024 0.000 2.083 26 L HA -0.397 3.866 4.340 -0.128 0.000 0.209 26 L C 2.145 178.980 176.870 -0.058 0.000 1.083 26 L CA 3.344 58.163 54.840 -0.035 0.000 0.752 26 L CB -0.386 41.728 42.059 0.092 0.000 0.899 26 L HN 0.221 8.456 8.230 0.009 0.000 0.433 27 E N -0.235 119.964 120.200 -0.003 0.000 2.110 27 E HA -0.338 4.203 4.350 0.036 -0.169 0.193 27 E C 2.667 179.247 176.600 -0.034 0.000 0.988 27 E CA 2.923 59.328 56.400 0.008 0.000 0.804 27 E CB -0.115 29.602 29.700 0.029 0.000 0.745 27 E HN 0.013 8.310 8.360 0.017 0.073 0.458 28 E N -1.683 118.486 120.200 -0.052 0.000 2.150 28 E HA -0.229 4.097 4.350 -0.040 0.000 0.193 28 E C 1.560 178.089 176.600 -0.119 0.000 0.985 28 E CA 1.870 58.233 56.400 -0.062 0.000 0.814 28 E CB -0.180 29.491 29.700 -0.048 0.000 0.752 28 E HN -0.313 8.022 8.360 -0.042 0.000 0.466 29 A N -3.525 119.168 122.820 -0.211 0.000 2.067 29 A HA -0.088 4.068 4.320 -0.273 0.000 0.219 29 A C 0.397 177.712 177.584 -0.449 0.000 1.158 29 A CA 0.999 52.806 52.037 -0.383 0.000 0.661 29 A CB 0.569 19.212 19.000 -0.596 0.000 0.801 29 A HN -0.065 7.885 8.150 -0.193 0.084 0.452 30 G N -4.173 104.470 108.800 -0.262 0.000 2.175 30 G HA2 -0.222 3.806 3.960 0.003 0.000 0.182 30 G HA3 -0.222 3.739 3.960 0.002 0.000 0.182 30 G C -0.789 174.235 174.900 0.206 0.000 1.003 30 G CA -0.440 44.641 45.100 -0.032 0.000 0.666 30 G HN -0.442 7.562 8.290 -0.198 0.167 0.506 31 F N 2.029 121.993 119.950 0.024 0.000 2.421 31 F HA 0.314 4.854 4.527 0.022 0.000 0.337 31 F C -0.449 175.369 175.800 0.030 0.000 1.105 31 F CA -3.622 54.393 58.000 0.026 0.000 1.049 31 F CB 0.734 39.750 39.000 0.026 0.000 1.139 31 F HN -0.081 8.177 8.300 -0.070 0.000 0.479 32 T N -0.432 114.250 114.554 0.213 0.000 2.913 32 T HA 0.068 4.487 4.350 0.115 0.000 0.297 32 T C -0.542 174.235 174.700 0.128 0.000 1.029 32 T CA -0.288 61.891 62.100 0.132 0.000 1.104 32 T CB 1.147 70.071 68.868 0.093 0.000 0.964 32 T HN 0.295 8.650 8.240 0.193 0.000 0.532 33 T N -1.925 112.688 114.554 0.099 0.000 2.864 33 T HA 0.699 5.314 4.350 0.106 -0.202 0.299 33 T C -1.010 173.726 174.700 0.059 0.000 1.166 33 T CA -2.199 59.956 62.100 0.092 0.000 1.007 33 T CB 3.761 72.687 68.868 0.097 0.000 1.219 33 T HN -0.054 8.237 8.240 0.084 0.000 0.506 34 E N -0.818 119.409 120.200 0.045 0.000 2.412 34 E HA 0.261 4.622 4.350 0.018 0.000 0.279 34 E C -1.654 174.956 176.600 0.016 0.000 0.984 34 E CA -0.950 55.459 56.400 0.014 0.000 0.788 34 E CB 3.345 33.033 29.700 -0.020 0.000 1.277 34 E HN 0.022 8.416 8.360 0.056 0.000 0.455 35 T N 2.586 117.153 114.554 0.022 0.000 3.585 35 T HA 0.142 4.516 4.350 0.040 0.000 0.252 35 T C -0.825 173.934 174.700 0.099 0.000 1.382 35 T CA -0.704 61.432 62.100 0.061 0.000 1.584 35 T CB -0.988 67.938 68.868 0.097 0.000 0.892 35 T HN 0.268 8.515 8.240 0.013 0.000 0.671 36 L N 3.704 124.926 121.223 -0.002 0.000 2.615 36 L HA -0.259 4.054 4.340 -0.045 0.000 0.271 36 L C -0.933 175.978 176.870 0.068 0.000 1.183 36 L CA 0.839 55.659 54.840 -0.033 0.000 0.933 36 L CB -0.011 41.950 42.059 -0.165 0.000 1.199 36 L HN -0.431 7.766 8.230 -0.054 0.000 0.487 37 H N 4.743 123.749 119.070 -0.106 0.000 2.878 37 H HA -0.098 4.409 4.556 -0.083 0.000 0.290 37 H C 1.258 176.517 175.328 -0.115 0.000 1.065 37 H CA -0.527 55.465 56.048 -0.093 0.000 1.477 37 H CB -0.841 28.877 29.762 -0.074 0.000 1.484 37 H HN 0.067 8.411 8.280 0.107 0.000 0.504 38 G N 4.585 113.368 108.800 -0.029 0.000 2.393 38 G HA2 -0.350 3.537 3.960 -0.098 0.000 0.299 38 G HA3 -0.350 3.802 3.960 -0.038 -0.215 0.299 38 G C -1.720 173.102 174.900 -0.130 0.000 0.990 38 G CA -0.357 44.697 45.100 -0.076 0.000 1.118 38 G HN 0.181 8.462 8.290 -0.051 -0.022 0.513 39 P HA -0.075 4.233 4.420 -0.187 0.000 0.272 39 P C -1.426 175.681 177.300 -0.321 0.000 1.240 39 P CA -0.189 62.745 63.100 -0.277 0.000 0.791 39 P CB 1.025 32.502 31.700 -0.371 0.000 0.978 40 L N -1.550 119.549 121.223 -0.206 0.000 2.332 40 L HA 0.271 4.615 4.340 0.007 0.000 0.269 40 L C 1.682 178.532 176.870 -0.033 0.000 1.016 40 L CA -2.368 52.432 54.840 -0.066 0.000 0.809 40 L CB 2.762 44.824 42.059 0.005 0.000 1.280 40 L HN -0.305 7.818 8.230 -0.178 0.000 0.447 41 L N 2.567 123.927 121.223 0.228 0.000 2.079 41 L HA -0.322 4.255 4.340 0.395 0.000 0.210 41 L C 1.429 178.365 176.870 0.110 0.000 1.081 41 L CA 3.400 58.409 54.840 0.282 0.000 0.752 41 L CB -0.603 41.628 42.059 0.285 0.000 0.896 41 L HN 0.591 9.025 8.230 0.341 0.000 0.433 42 E N -4.174 116.063 120.200 0.063 0.000 2.515 42 E HA -0.197 4.175 4.350 0.038 0.000 0.201 42 E C -0.162 176.436 176.600 -0.004 0.000 1.071 42 E CA 1.463 57.880 56.400 0.028 0.000 0.880 42 E CB -0.840 28.872 29.700 0.020 0.000 0.828 42 E HN 0.282 8.677 8.360 0.072 0.007 0.540 43 D N -0.841 119.537 120.400 -0.037 0.000 2.563 43 D HA 0.110 4.714 4.640 -0.059 0.000 0.237 43 D C -1.245 174.977 176.300 -0.130 0.000 1.282 43 D CA 0.093 54.043 54.000 -0.083 0.000 0.816 43 D CB 1.253 41.986 40.800 -0.112 0.000 1.066 43 D HN -0.349 7.790 8.370 -0.036 0.209 0.501 44 L N 0.784 121.961 121.223 -0.077 0.000 2.406 44 L HA 0.434 4.655 4.340 -0.198 0.000 0.272 44 L C -2.128 174.810 176.870 0.114 0.000 0.980 44 L CA -2.489 52.306 54.840 -0.075 0.000 0.831 44 L CB 2.404 44.396 42.059 -0.111 0.000 1.253 44 L HN -0.530 7.603 8.230 -0.012 0.090 0.406 45 P HA 0.181 4.690 4.420 0.148 0.000 0.274 45 P C -0.314 177.163 177.300 0.296 0.000 1.237 45 P CA -0.873 62.361 63.100 0.223 0.000 0.793 45 P CB 1.238 33.065 31.700 0.212 0.000 0.977 46 A N -1.700 121.230 122.820 0.184 0.000 2.261 46 A HA -0.085 4.349 4.320 0.191 0.000 0.208 46 A C -1.011 176.626 177.584 0.088 0.000 1.223 46 A CA 1.258 53.384 52.037 0.147 0.000 0.833 46 A CB -0.491 18.565 19.000 0.093 0.000 0.830 46 A HN 0.347 8.579 8.150 0.137 0.000 0.483 47 S N -3.563 112.178 115.700 0.069 0.000 2.548 47 S HA 0.145 4.618 4.470 -0.123 -0.077 0.276 47 S C -1.022 173.418 174.600 -0.265 0.000 1.129 47 S CA -0.963 57.188 58.200 -0.081 0.000 0.931 47 S CB 1.995 65.167 63.200 -0.047 0.000 1.068 47 S HN -0.705 7.600 8.310 0.169 0.107 0.480 48 G N 1.228 109.656 108.800 -0.619 0.000 2.359 48 G HA2 0.043 3.570 3.960 -0.722 0.000 0.293 48 G HA3 0.043 2.611 3.960 -2.320 0.000 0.293 48 G C -3.090 171.114 174.900 -1.160 0.000 1.300 48 G CA 0.771 45.150 45.100 -1.202 0.000 0.888 48 G HN -0.247 7.755 8.290 -0.481 0.000 0.541 49 I N -0.039 119.910 120.570 -1.036 0.000 2.495 49 I HA 0.401 4.469 4.170 -0.482 -0.187 0.277 49 I C -1.073 174.931 176.117 -0.188 0.000 1.045 49 I CA -0.577 60.413 61.300 -0.516 0.000 1.135 49 I CB 0.975 38.792 38.000 -0.305 0.000 1.241 49 I HN 0.233 7.806 8.210 -1.062 0.000 0.469 50 W N 5.119 126.419 121.300 -0.000 0.000 2.353 50 W HA 0.654 5.474 4.660 -0.026 -0.176 0.377 50 W C -0.721 175.774 176.519 -0.040 0.000 1.375 50 W CA -2.451 54.896 57.345 0.002 0.000 1.503 50 W CB 3.287 32.780 29.460 0.056 0.000 1.345 50 W HN 0.852 8.911 8.180 -0.201 0.000 0.683 51 L N 0.022 121.383 121.223 0.229 0.000 2.617 51 L HA 0.358 4.939 4.340 0.021 -0.229 0.259 51 L C -2.123 174.812 176.870 0.109 0.000 0.995 51 L CA -0.440 54.434 54.840 0.057 0.000 0.899 51 L CB 2.084 44.089 42.059 -0.090 0.000 1.181 51 L HN -0.061 8.324 8.230 0.259 0.000 0.437 52 V N 7.930 127.941 119.914 0.162 0.000 2.530 52 V HA 0.227 4.547 4.120 0.080 -0.153 0.282 52 V C -0.937 175.235 176.094 0.130 0.000 1.048 52 V CA -0.314 62.064 62.300 0.130 0.000 0.997 52 V CB 0.200 32.111 31.823 0.146 0.000 0.987 52 V HN 0.842 9.167 8.190 0.225 0.000 0.477 53 I N 7.933 128.553 120.570 0.083 0.000 2.499 53 I HA 0.414 4.831 4.170 0.096 -0.190 0.288 53 I C -1.736 174.403 176.117 0.036 0.000 1.048 53 I CA -0.767 60.577 61.300 0.074 0.000 1.062 53 I CB 3.164 41.207 38.000 0.072 0.000 1.238 53 I HN 0.469 8.710 8.210 0.052 0.000 0.426 54 S N 6.133 121.849 115.700 0.028 0.000 2.571 54 S HA 0.613 5.293 4.470 -0.000 -0.210 0.284 54 S C -0.527 174.071 174.600 -0.004 0.000 1.128 54 S CA -1.325 56.880 58.200 0.008 0.000 0.970 54 S CB 3.076 66.281 63.200 0.009 0.000 1.039 54 S HN 0.468 8.798 8.310 0.034 0.000 0.485 55 S N 5.155 120.852 115.700 -0.006 0.000 2.580 55 S HA -0.018 4.615 4.470 -0.014 -0.171 0.266 55 S C -0.440 174.156 174.600 -0.007 0.000 1.354 55 S CA 1.768 59.966 58.200 -0.003 0.000 1.008 55 S CB 0.781 63.994 63.200 0.022 0.000 0.898 55 S HN 0.452 8.757 8.310 -0.008 0.000 0.555 56 T N 2.299 116.842 114.554 -0.019 0.000 2.847 56 T HA 0.393 4.736 4.350 -0.012 0.000 0.291 56 T C -0.883 173.789 174.700 -0.046 0.000 0.998 56 T CA -0.495 61.589 62.100 -0.027 0.000 0.967 56 T CB 1.695 70.537 68.868 -0.042 0.000 0.954 56 T HN 0.118 8.337 8.240 -0.035 0.000 0.441 57 H N 7.473 126.449 119.070 -0.156 0.000 2.562 57 H HA -0.149 4.288 4.556 -0.198 0.000 0.272 57 H C 1.070 176.171 175.328 -0.378 0.000 1.019 57 H CA 1.466 57.392 56.048 -0.203 0.000 1.160 57 H CB 0.303 29.992 29.762 -0.121 0.000 1.334 57 H HN 0.270 8.605 8.280 0.093 0.000 0.611 58 G N -3.954 104.588 108.800 -0.430 0.000 2.259 58 G HA2 -0.311 3.115 3.960 -0.890 0.000 0.217 58 G HA3 -0.311 2.812 3.960 -1.394 0.000 0.217 58 G C -1.305 173.513 174.900 -0.137 0.000 1.001 58 G CA 0.400 45.043 45.100 -0.762 0.000 0.627 58 G HN 0.166 8.182 8.290 -0.262 0.117 0.501 59 A N 0.271 123.065 122.820 -0.043 0.000 2.545 59 A HA 0.472 4.836 4.320 0.073 0.000 0.263 59 A C 0.448 178.048 177.584 0.027 0.000 1.202 59 A CA -0.453 51.606 52.037 0.038 0.000 0.959 59 A CB 0.454 19.488 19.000 0.056 0.000 1.124 59 A HN -0.013 8.022 8.150 -0.058 0.080 0.543 60 G N -1.713 107.093 108.800 0.009 0.000 2.175 60 G HA2 -0.356 3.600 3.960 -0.005 0.000 0.244 60 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.244 60 G C -1.085 173.800 174.900 -0.026 0.000 0.982 60 G CA 0.123 45.221 45.100 -0.004 0.000 0.641 60 G HN -0.127 8.159 8.290 -0.007 0.000 0.527 61 D N -0.240 120.154 120.400 -0.011 0.000 2.401 61 D HA -0.072 4.543 4.640 -0.043 0.000 0.254 61 D C -0.497 175.773 176.300 -0.051 0.000 1.192 61 D CA -0.043 53.938 54.000 -0.032 0.000 0.885 61 D CB 0.728 41.512 40.800 -0.027 0.000 1.147 61 D HN -0.069 8.238 8.370 0.011 0.069 0.478 62 I N 5.973 126.501 120.570 -0.070 0.000 2.634 62 I HA 0.048 4.186 4.170 -0.052 0.000 0.284 62 I C -1.414 174.649 176.117 -0.089 0.000 1.124 62 I CA -1.993 59.268 61.300 -0.065 0.000 1.417 62 I CB 0.365 38.329 38.000 -0.061 0.000 1.396 62 I HN 0.005 8.170 8.210 -0.074 0.000 0.571 63 P HA -0.040 4.240 4.420 -0.234 0.000 0.266 63 P C 0.153 177.401 177.300 -0.088 0.000 1.195 63 P CA -0.101 62.924 63.100 -0.126 0.000 0.768 63 P CB 0.646 32.302 31.700 -0.074 0.000 0.838 64 D N 3.820 124.157 120.400 -0.104 0.000 2.263 64 D HA -0.344 4.270 4.640 -0.043 0.000 0.208 64 D C 1.131 177.411 176.300 -0.032 0.000 0.971 64 D CA 2.159 56.124 54.000 -0.059 0.000 0.867 64 D CB -0.432 40.329 40.800 -0.065 0.000 0.929 64 D HN 0.314 8.590 8.370 -0.157 0.000 0.492 65 N N -2.726 115.950 118.700 -0.039 0.000 2.094 65 N HA -0.296 4.432 4.740 -0.020 0.000 0.191 65 N C 0.212 175.711 175.510 -0.017 0.000 1.023 65 N CA 2.817 55.850 53.050 -0.028 0.000 0.857 65 N CB 0.154 38.614 38.487 -0.046 0.000 1.013 65 N HN -0.024 8.281 8.380 -0.056 0.042 0.426 66 L N -3.342 117.877 121.223 -0.007 0.000 2.840 66 L HA 0.344 4.689 4.340 0.009 0.000 0.249 66 L C 0.774 177.699 176.870 0.091 0.000 1.119 66 L CA 0.505 55.360 54.840 0.025 0.000 0.930 66 L CB 1.107 43.173 42.059 0.011 0.000 1.295 66 L HN -0.115 7.988 8.230 -0.017 0.116 0.534 67 S N 2.106 117.841 115.700 0.059 0.000 2.387 67 S HA -0.251 4.276 4.470 0.095 0.000 0.230 67 S C -0.246 174.439 174.600 0.141 0.000 1.035 67 S CA 4.811 63.062 58.200 0.085 0.000 1.014 67 S CB -2.288 60.931 63.200 0.033 0.000 0.836 67 S HN 0.381 8.701 8.310 0.017 0.000 0.466 68 P HA -0.180 4.295 4.420 0.092 0.000 0.220 68 P C 0.782 178.193 177.300 0.184 0.000 1.144 68 P CA 2.066 65.235 63.100 0.115 0.000 0.800 68 P CB -0.501 31.243 31.700 0.074 0.000 0.772 69 F N -0.572 119.397 119.950 0.033 0.000 2.171 69 F HA -0.350 4.181 4.527 0.006 0.000 0.300 69 F C 1.207 177.053 175.800 0.075 0.000 1.090 69 F CA 2.447 60.465 58.000 0.030 0.000 1.293 69 F CB -0.067 38.939 39.000 0.010 0.000 1.013 69 F HN 0.048 8.388 8.300 0.309 0.146 0.486 70 Y N 0.106 120.371 120.300 -0.057 0.000 2.181 70 Y HA -0.497 3.881 4.550 -0.285 0.000 0.288 70 Y C 1.449 177.280 175.900 -0.115 0.000 1.146 70 Y CA 3.049 61.056 58.100 -0.154 0.000 1.164 70 Y CB -0.371 38.045 38.460 -0.074 0.000 0.982 70 Y HN -0.333 8.109 8.280 0.295 0.015 0.515 71 E N -1.284 118.862 120.200 -0.089 0.000 2.046 71 E HA -0.452 3.703 4.350 -0.325 0.000 0.190 71 E C 2.176 178.697 176.600 -0.132 0.000 0.982 71 E CA 2.855 59.154 56.400 -0.168 0.000 0.800 71 E CB -0.201 29.469 29.700 -0.050 0.000 0.756 71 E HN -0.583 7.738 8.360 0.080 0.087 0.449 72 A N -0.299 122.494 122.820 -0.046 0.000 1.933 72 A HA -0.241 4.068 4.320 -0.018 0.000 0.218 72 A C 2.191 179.734 177.584 -0.069 0.000 1.175 72 A CA 3.054 55.083 52.037 -0.014 0.000 0.628 72 A CB -0.465 18.589 19.000 0.089 0.000 0.814 72 A HN 0.258 8.417 8.150 0.014 0.000 0.444 73 L N -1.544 119.579 121.223 -0.168 0.000 1.976 73 L HA -0.488 3.761 4.340 -0.150 0.000 0.209 73 L C 1.987 178.748 176.870 -0.182 0.000 1.071 73 L CA 3.462 58.172 54.840 -0.217 0.000 0.746 73 L CB -0.152 41.681 42.059 -0.376 0.000 0.890 73 L HN -0.042 8.066 8.230 -0.204 0.000 0.432 74 Q N -1.436 118.213 119.800 -0.253 0.000 2.224 74 Q HA -0.297 3.934 4.340 -0.181 0.000 0.203 74 Q C 2.019 177.925 176.000 -0.155 0.000 0.970 74 Q CA 2.401 58.065 55.803 -0.232 0.000 0.865 74 Q CB -0.309 28.209 28.738 -0.368 0.000 0.922 74 Q HN -0.322 7.744 8.270 -0.340 0.000 0.445 75 E N -0.367 119.751 120.200 -0.137 0.000 2.150 75 E HA -0.210 4.088 4.350 -0.087 0.000 0.193 75 E C 1.414 177.977 176.600 -0.060 0.000 0.985 75 E CA 2.147 58.494 56.400 -0.088 0.000 0.814 75 E CB 0.288 29.945 29.700 -0.072 0.000 0.752 75 E HN -0.065 8.186 8.360 -0.158 0.014 0.466 76 Q N -3.726 116.041 119.800 -0.056 0.000 2.402 76 Q HA 0.043 4.368 4.340 -0.026 0.000 0.231 76 Q C -0.552 175.430 176.000 -0.031 0.000 0.888 76 Q CA -0.244 55.540 55.803 -0.032 0.000 0.938 76 Q CB 1.389 30.117 28.738 -0.016 0.000 1.086 76 Q HN -0.745 7.465 8.270 -0.071 0.017 0.543 77 K N 0.387 120.759 120.400 -0.046 0.000 3.903 77 K HA -0.308 4.041 4.320 -0.051 -0.060 0.275 77 K C -1.707 174.884 176.600 -0.015 0.000 0.825 77 K CA -0.020 56.243 56.287 -0.039 0.000 0.684 77 K CB -0.787 31.688 32.500 -0.041 0.000 1.707 77 K HN -0.120 8.089 8.250 -0.067 0.000 0.435 78 P HA -0.006 4.420 4.420 0.011 0.000 0.273 78 P C -1.719 175.593 177.300 0.020 0.000 1.250 78 P CA -0.738 62.370 63.100 0.014 0.000 0.793 78 P CB 0.628 32.345 31.700 0.029 0.000 1.011 79 D N -1.054 119.361 120.400 0.025 0.000 2.371 79 D HA -0.132 4.650 4.640 0.027 -0.127 0.256 79 D C -0.304 176.022 176.300 0.044 0.000 1.193 79 D CA 0.701 54.718 54.000 0.029 0.000 0.881 79 D CB 0.039 40.854 40.800 0.024 0.000 1.143 79 D HN -0.020 8.364 8.370 0.024 0.000 0.473 80 L N 5.652 126.907 121.223 0.052 0.000 3.168 80 L HA 0.353 4.741 4.340 0.079 0.000 0.277 80 L C 0.319 177.227 176.870 0.063 0.000 1.245 80 L CA -1.089 53.795 54.840 0.074 0.000 1.035 80 L CB -0.227 41.892 42.059 0.100 0.000 1.399 80 L HN 0.469 8.632 8.230 0.046 0.095 0.580 81 S N 2.051 117.777 115.700 0.042 0.000 2.711 81 S HA -0.156 4.454 4.470 0.040 -0.116 0.237 81 S C 0.177 174.781 174.600 0.008 0.000 0.971 81 S CA 2.431 60.648 58.200 0.029 0.000 0.964 81 S CB -0.262 62.950 63.200 0.020 0.000 0.775 81 S HN 0.292 8.924 8.310 0.037 -0.299 0.540 82 A N -1.925 120.895 122.820 -0.000 0.000 2.600 82 A HA 0.241 4.533 4.320 -0.048 0.000 0.252 82 A C -1.864 175.670 177.584 -0.084 0.000 1.200 82 A CA -0.824 51.189 52.037 -0.040 0.000 0.981 82 A CB 1.105 20.081 19.000 -0.038 0.000 1.207 82 A HN -0.358 7.684 8.150 0.018 0.119 0.577 83 V N 2.203 122.091 119.914 -0.044 0.000 2.572 83 V HA 0.035 4.109 4.120 -0.307 -0.138 0.291 83 V C -0.683 175.370 176.094 -0.069 0.000 1.039 83 V CA 0.869 63.107 62.300 -0.104 0.000 1.055 83 V CB -0.114 31.752 31.823 0.072 0.000 0.969 83 V HN -0.152 7.944 8.190 0.020 0.106 0.482 84 R N 5.515 125.898 120.500 -0.195 0.000 2.668 84 R HA 0.951 5.406 4.340 -0.153 -0.207 0.279 84 R C -0.360 175.901 176.300 -0.066 0.000 0.976 84 R CA -3.213 52.787 56.100 -0.167 0.000 0.978 84 R CB 2.476 32.644 30.300 -0.220 0.000 1.133 84 R HN 0.709 8.752 8.270 -0.378 0.000 0.484 85 F N -3.096 116.812 119.950 -0.070 0.000 2.645 85 F HA 0.843 5.552 4.527 -0.047 -0.210 0.310 85 F C -2.009 173.769 175.800 -0.037 0.000 1.102 85 F CA -2.431 55.559 58.000 -0.017 0.000 0.952 85 F CB 3.369 42.435 39.000 0.111 0.000 1.326 85 F HN 0.027 8.011 8.300 -0.526 0.000 0.456 86 G N -3.295 105.564 108.800 0.098 0.000 2.489 86 G HA2 0.422 4.601 3.960 0.365 0.000 0.327 86 G HA3 0.422 3.965 3.960 -0.696 0.000 0.327 86 G C -2.971 172.207 174.900 0.463 0.000 1.189 86 G CA -2.427 42.729 45.100 0.093 0.000 0.962 86 G HN -0.019 8.263 8.290 0.147 0.096 0.486 87 A N -0.195 123.019 122.820 0.656 0.000 2.427 87 A HA 0.950 5.661 4.320 0.360 -0.175 0.298 87 A C -2.240 175.586 177.584 0.403 0.000 1.036 87 A CA -1.061 51.260 52.037 0.472 0.000 0.701 87 A CB 3.121 22.398 19.000 0.462 0.000 1.250 87 A HN 0.350 9.098 8.150 0.996 0.000 0.412 88 I N 1.933 122.650 120.570 0.245 0.000 2.533 88 I HA 0.507 4.852 4.170 0.020 -0.163 0.290 88 I C -1.238 174.903 176.117 0.039 0.000 1.056 88 I CA -1.460 59.902 61.300 0.103 0.000 1.057 88 I CB 4.378 42.449 38.000 0.119 0.000 1.240 88 I HN 0.289 8.628 8.210 0.215 0.000 0.423 89 G N 4.580 113.361 108.800 -0.032 0.000 2.400 89 G HA2 0.865 4.990 3.960 -0.020 0.000 0.333 89 G HA3 0.865 4.791 3.960 -0.058 0.000 0.333 89 G C -2.433 172.417 174.900 -0.084 0.000 1.143 89 G CA -1.883 43.188 45.100 -0.048 0.000 0.914 89 G HN 0.566 8.804 8.290 -0.088 0.000 0.480 90 I N 0.444 120.976 120.570 -0.063 0.000 2.647 90 I HA 0.673 4.973 4.170 -0.088 -0.183 0.295 90 I C -1.548 174.529 176.117 -0.066 0.000 1.078 90 I CA -1.837 59.425 61.300 -0.065 0.000 1.048 90 I CB 3.871 41.853 38.000 -0.030 0.000 1.239 90 I HN 0.465 8.648 8.210 -0.044 0.000 0.421 91 G N 2.425 111.181 108.800 -0.072 0.000 2.328 91 G HA2 0.227 4.145 3.960 -0.070 0.000 0.295 91 G HA3 0.227 4.134 3.960 -0.089 0.000 0.295 91 G C -2.129 172.747 174.900 -0.039 0.000 1.413 91 G CA 0.281 45.337 45.100 -0.072 0.000 0.817 91 G HN 0.518 8.762 8.290 -0.077 0.000 0.546 92 S N 1.537 117.230 115.700 -0.010 0.000 2.465 92 S HA -0.058 4.666 4.470 0.084 -0.203 0.307 92 S C 0.590 175.301 174.600 0.185 0.000 1.187 92 S CA 0.490 58.763 58.200 0.120 0.000 1.141 92 S CB -0.050 63.310 63.200 0.266 0.000 1.108 92 S HN 0.478 8.735 8.310 -0.089 0.000 0.525 93 R N 7.545 128.103 120.500 0.097 0.000 2.276 93 R HA -0.114 4.250 4.340 0.040 0.000 0.203 93 R C 0.900 177.336 176.300 0.227 0.000 1.017 93 R CA 1.774 57.918 56.100 0.073 0.000 1.010 93 R CB 0.106 30.360 30.300 -0.076 0.000 0.900 93 R HN 0.387 9.058 8.270 0.051 -0.370 0.469 94 E N -2.701 117.618 120.200 0.198 0.000 2.427 94 E HA -0.187 4.261 4.350 0.162 0.000 0.196 94 E C 0.229 176.914 176.600 0.142 0.000 1.028 94 E CA 0.861 57.347 56.400 0.144 0.000 0.864 94 E CB 0.023 29.748 29.700 0.042 0.000 0.813 94 E HN 0.120 8.539 8.360 0.177 0.047 0.514 95 Y N -0.231 120.124 120.300 0.092 0.000 2.459 95 Y HA -0.222 4.356 4.550 0.047 0.000 0.349 95 Y C 0.710 176.667 175.900 0.096 0.000 1.266 95 Y CA 1.393 59.538 58.100 0.074 0.000 1.483 95 Y CB 0.421 38.915 38.460 0.057 0.000 1.362 95 Y HN -0.748 7.767 8.280 0.481 0.053 0.628 96 D N -0.292 120.253 120.400 0.241 0.000 2.178 96 D HA -0.160 4.518 4.640 0.063 0.000 0.201 96 D C 0.384 176.770 176.300 0.144 0.000 0.980 96 D CA 1.849 55.928 54.000 0.130 0.000 0.842 96 D CB 0.637 41.494 40.800 0.096 0.000 0.948 96 D HN 0.308 8.839 8.370 0.268 0.000 0.472 97 T N 0.208 114.883 114.554 0.202 0.000 2.895 97 T HA 0.112 4.573 4.350 0.185 0.000 0.283 97 T C -0.873 173.981 174.700 0.256 0.000 1.014 97 T CA -0.565 61.647 62.100 0.186 0.000 1.037 97 T CB 1.918 70.848 68.868 0.103 0.000 1.006 97 T HN -0.611 7.765 8.240 0.247 0.013 0.468 98 F N 5.012 124.973 119.950 0.020 0.000 2.706 98 F HA 0.180 4.727 4.527 0.033 0.000 0.365 98 F C -1.265 174.537 175.800 0.003 0.000 1.469 98 F CA -0.188 57.825 58.000 0.022 0.000 1.110 98 F CB -0.025 38.993 39.000 0.030 0.000 1.893 98 F HN 0.229 8.697 8.300 0.280 0.000 0.573 99 C N -1.824 117.444 119.300 -0.053 0.000 4.268 99 C HA -0.334 4.086 4.460 -0.066 0.000 0.299 99 C C 0.841 175.831 174.990 -0.000 0.000 1.429 99 C CA 0.309 59.281 59.018 -0.077 0.000 2.018 99 C CB -1.240 26.389 27.740 -0.184 0.000 1.277 99 C HN 0.346 8.557 8.230 -0.031 0.000 0.767 100 G N -2.127 106.699 108.800 0.043 0.000 2.887 100 G HA2 -0.069 3.926 3.960 0.057 0.000 0.211 100 G HA3 -0.069 3.933 3.960 0.069 0.000 0.211 100 G C 0.057 174.953 174.900 -0.006 0.000 1.152 100 G CA 0.070 45.197 45.100 0.046 0.000 0.769 100 G HN 0.047 8.356 8.290 0.053 0.012 0.541 101 A N 3.269 126.075 122.820 -0.024 0.000 1.902 101 A HA -0.206 4.182 4.320 -0.089 -0.122 0.217 101 A C 1.473 179.008 177.584 -0.081 0.000 1.181 101 A CA 2.505 54.504 52.037 -0.063 0.000 0.623 101 A CB -0.511 18.460 19.000 -0.049 0.000 0.818 101 A HN -0.558 7.583 8.150 -0.014 0.000 0.443 102 I N -1.938 118.610 120.570 -0.036 0.000 2.335 102 I HA -0.392 3.768 4.170 -0.018 0.000 0.251 102 I C 0.427 176.531 176.117 -0.022 0.000 1.129 102 I CA 1.135 62.428 61.300 -0.012 0.000 1.402 102 I CB -0.188 37.831 38.000 0.032 0.000 1.069 102 I HN 0.093 8.291 8.210 -0.021 0.000 0.424 103 D N -0.927 119.462 120.400 -0.018 0.000 2.158 103 D HA -0.396 4.272 4.640 0.048 0.000 0.197 103 D C 1.746 178.013 176.300 -0.056 0.000 0.995 103 D CA 3.888 57.887 54.000 -0.001 0.000 0.846 103 D CB -0.130 40.677 40.800 0.013 0.000 0.941 103 D HN -0.488 7.739 8.370 -0.015 0.135 0.456 104 K N -1.864 118.429 120.400 -0.179 0.000 2.057 104 K HA -0.253 3.953 4.320 -0.190 0.000 0.206 104 K C 2.243 178.716 176.600 -0.212 0.000 1.050 104 K CA 3.080 59.153 56.287 -0.356 0.000 0.935 104 K CB 0.029 31.976 32.500 -0.922 0.000 0.715 104 K HN -0.737 7.380 8.250 -0.192 0.018 0.439 105 L N -1.681 119.435 121.223 -0.178 0.000 2.027 105 L HA -0.396 3.905 4.340 -0.065 0.000 0.206 105 L C 1.825 178.590 176.870 -0.175 0.000 1.074 105 L CA 3.408 58.184 54.840 -0.107 0.000 0.745 105 L CB -0.287 41.758 42.059 -0.024 0.000 0.898 105 L HN -0.503 7.528 8.230 -0.183 0.089 0.433 106 E N -1.734 118.373 120.200 -0.155 0.000 2.110 106 E HA -0.420 3.503 4.350 -0.713 0.000 0.193 106 E C 2.116 178.661 176.600 -0.092 0.000 0.988 106 E CA 3.032 59.276 56.400 -0.260 0.000 0.804 106 E CB -0.759 28.972 29.700 0.051 0.000 0.745 106 E HN -0.060 8.252 8.360 -0.079 0.000 0.458 107 A N -0.187 122.636 122.820 0.006 0.000 1.902 107 A HA -0.368 4.013 4.320 0.101 0.000 0.217 107 A C 2.240 179.848 177.584 0.040 0.000 1.181 107 A CA 3.443 55.517 52.037 0.061 0.000 0.623 107 A CB -0.707 18.338 19.000 0.075 0.000 0.818 107 A HN 0.250 8.399 8.150 -0.001 0.000 0.443 108 E N -1.641 118.566 120.200 0.013 0.000 2.152 108 E HA -0.206 4.138 4.350 -0.009 0.000 0.192 108 E C 2.537 179.080 176.600 -0.096 0.000 0.983 108 E CA 2.200 58.578 56.400 -0.036 0.000 0.818 108 E CB -0.396 29.268 29.700 -0.060 0.000 0.758 108 E HN -0.552 7.827 8.360 0.031 0.000 0.467 109 L N 0.433 121.553 121.223 -0.171 0.000 2.017 109 L HA -0.490 3.791 4.340 -0.098 0.000 0.208 109 L C 2.095 179.001 176.870 0.061 0.000 1.073 109 L CA 3.745 58.504 54.840 -0.136 0.000 0.745 109 L CB -0.433 41.369 42.059 -0.428 0.000 0.894 109 L HN -0.198 7.815 8.230 -0.229 0.080 0.432 110 K N -0.633 119.848 120.400 0.135 0.000 2.032 110 K HA -0.335 4.412 4.320 0.299 -0.248 0.209 110 K C 3.410 180.078 176.600 0.113 0.000 1.048 110 K CA 3.172 59.589 56.287 0.216 0.000 0.927 110 K CB -0.227 32.418 32.500 0.242 0.000 0.712 110 K HN 0.317 8.602 8.250 0.059 0.000 0.441 111 N N -0.672 118.069 118.700 0.068 0.000 2.166 111 N HA -0.176 4.591 4.740 0.045 0.000 0.186 111 N C 1.827 177.353 175.510 0.028 0.000 1.019 111 N CA 2.451 55.525 53.050 0.040 0.000 0.856 111 N CB -0.095 38.404 38.487 0.021 0.000 0.993 111 N HN 0.168 8.472 8.380 0.060 0.112 0.426 112 S N -2.378 113.334 115.700 0.020 0.000 2.515 112 S HA -0.093 4.382 4.470 0.009 0.000 0.231 112 S C -0.141 174.485 174.600 0.043 0.000 0.987 112 S CA 2.648 60.859 58.200 0.019 0.000 0.936 112 S CB 0.725 63.927 63.200 0.003 0.000 0.766 112 S HN -0.071 8.064 8.310 0.012 0.182 0.528 113 G N -2.058 106.781 108.800 0.064 0.000 2.296 113 G HA2 -0.308 3.686 3.960 0.057 0.000 0.188 113 G HA3 -0.308 3.681 3.960 0.050 0.000 0.188 113 G C -0.494 174.460 174.900 0.090 0.000 1.000 113 G CA -0.500 44.638 45.100 0.064 0.000 0.672 113 G HN -0.479 7.668 8.290 0.076 0.189 0.483 114 A N 2.371 125.278 122.820 0.145 0.000 2.409 114 A HA 0.031 4.597 4.320 0.130 -0.168 0.246 114 A C -1.013 176.697 177.584 0.210 0.000 1.099 114 A CA 0.343 52.507 52.037 0.211 0.000 0.789 114 A CB 1.044 20.268 19.000 0.373 0.000 1.053 114 A HN -0.133 8.103 8.150 0.144 0.000 0.503 115 K N -1.534 118.908 120.400 0.070 0.000 2.469 115 K HA 0.404 4.709 4.320 -0.025 0.000 0.254 115 K C -0.654 175.501 176.600 -0.741 0.000 0.939 115 K CA -1.277 54.919 56.287 -0.152 0.000 0.812 115 K CB 4.310 36.748 32.500 -0.103 0.000 1.301 115 K HN -0.377 7.898 8.250 0.041 0.000 0.433 116 Q N 2.548 121.730 119.800 -1.030 0.000 2.584 116 Q HA 0.078 3.304 4.340 -2.145 -0.173 0.235 116 Q C 0.002 175.747 176.000 -0.425 0.000 1.079 116 Q CA 1.112 56.237 55.803 -1.129 0.000 0.977 116 Q CB 0.976 29.435 28.738 -0.465 0.000 1.293 116 Q HN 0.357 8.317 8.270 -0.517 0.000 0.553 117 T N 1.849 116.305 114.554 -0.164 0.000 2.906 117 T HA 0.301 4.657 4.350 0.011 0.000 0.295 117 T C -0.477 174.463 174.700 0.400 0.000 1.061 117 T CA -0.790 61.356 62.100 0.076 0.000 1.000 117 T CB 2.669 71.547 68.868 0.016 0.000 1.103 117 T HN 0.210 8.375 8.240 -0.124 0.000 0.486 118 G N 4.596 113.554 108.800 0.263 0.000 2.566 118 G HA2 -0.435 3.469 3.960 -0.092 0.000 0.280 118 G HA3 -0.435 3.443 3.960 -0.136 0.000 0.280 118 G C -1.717 173.195 174.900 0.019 0.000 1.225 118 G CA 0.691 45.812 45.100 0.036 0.000 0.966 118 G HN 0.377 8.758 8.290 0.151 0.000 0.560 119 E N 0.718 120.901 120.200 -0.028 0.000 2.410 119 E HA 0.293 4.747 4.350 0.173 0.000 0.269 119 E C -1.067 175.825 176.600 0.487 0.000 0.937 119 E CA -1.790 54.720 56.400 0.184 0.000 0.793 119 E CB 3.166 32.911 29.700 0.076 0.000 1.314 119 E HN -0.065 8.151 8.360 -0.240 0.000 0.447 120 T N 3.217 118.015 114.554 0.406 0.000 2.761 120 T HA 0.214 4.936 4.350 0.321 -0.180 0.296 120 T C -0.540 174.160 174.700 -0.000 0.000 0.934 120 T CA 0.789 63.048 62.100 0.266 0.000 1.091 120 T CB 0.162 69.145 68.868 0.192 0.000 0.896 120 T HN 0.273 8.703 8.240 0.317 0.000 0.515 121 L N 7.114 128.082 121.223 -0.425 0.000 2.375 121 L HA 0.227 3.549 4.340 -1.697 0.000 0.271 121 L C -1.476 175.079 176.870 -0.525 0.000 1.107 121 L CA -0.610 53.584 54.840 -1.076 0.000 0.806 121 L CB 1.945 43.170 42.059 -1.390 0.000 1.146 121 L HN -0.087 8.031 8.230 -0.186 0.000 0.447 122 K N 3.726 123.814 120.400 -0.520 0.000 2.203 122 K HA 0.492 4.775 4.320 -0.287 -0.135 0.251 122 K C -0.489 175.924 176.600 -0.313 0.000 0.944 122 K CA -1.584 54.491 56.287 -0.353 0.000 0.829 122 K CB 1.795 34.080 32.500 -0.359 0.000 1.125 122 K HN 0.111 7.948 8.250 -0.689 0.000 0.430 123 I N 2.159 122.593 120.570 -0.226 0.000 2.540 123 I HA 0.125 4.201 4.170 -0.157 0.000 0.280 123 I C -2.119 173.925 176.117 -0.122 0.000 1.083 123 I CA -0.986 60.220 61.300 -0.156 0.000 1.080 123 I CB 2.910 40.841 38.000 -0.115 0.000 1.205 123 I HN -0.057 8.026 8.210 -0.212 0.000 0.459 124 N N 7.016 125.652 118.700 -0.107 0.000 2.513 124 N HA 0.204 5.113 4.740 -0.072 -0.212 0.268 124 N C 0.244 175.741 175.510 -0.023 0.000 1.180 124 N CA 0.262 53.274 53.050 -0.064 0.000 0.948 124 N CB 1.023 39.481 38.487 -0.049 0.000 1.083 124 N HN 0.439 8.752 8.380 -0.112 0.000 0.455 125 I N -0.210 120.357 120.570 -0.006 0.000 4.225 125 I HA 0.543 4.907 4.170 0.011 -0.188 0.327 125 I C 0.001 176.135 176.117 0.028 0.000 1.422 125 I CA -1.353 59.952 61.300 0.008 0.000 1.150 125 I CB 0.546 38.545 38.000 -0.001 0.000 1.192 125 I HN 0.208 8.315 8.210 -0.007 0.099 0.440 126 L N 2.498 123.750 121.223 0.047 0.000 2.005 126 L HA -0.229 4.151 4.340 0.067 0.000 0.207 126 L C 0.989 177.892 176.870 0.055 0.000 1.072 126 L CA 2.883 57.761 54.840 0.064 0.000 0.744 126 L CB 0.298 42.408 42.059 0.085 0.000 0.895 126 L HN -0.229 8.368 8.230 0.043 -0.342 0.433 127 D N -4.597 115.850 120.400 0.078 0.000 2.716 127 D HA -0.091 4.589 4.640 0.067 0.000 0.273 127 D C -0.106 176.273 176.300 0.131 0.000 1.024 127 D CA 0.715 54.781 54.000 0.110 0.000 0.944 127 D CB 0.684 41.570 40.800 0.143 0.000 1.186 127 D HN 0.015 8.435 8.370 0.083 0.000 0.485 128 H N -1.271 117.789 119.070 -0.017 0.000 2.748 128 H HA 0.198 4.736 4.556 -0.029 0.000 0.315 128 H C -1.650 173.655 175.328 -0.038 0.000 1.429 128 H CA -0.911 55.120 56.048 -0.028 0.000 1.444 128 H CB 2.012 31.757 29.762 -0.027 0.000 1.827 128 H HN -0.473 7.938 8.280 0.218 0.000 0.754 129 D N 0.574 121.000 120.400 0.043 0.000 2.980 129 D HA 0.104 4.727 4.640 -0.028 0.000 0.333 129 D C -0.327 175.959 176.300 -0.023 0.000 1.356 129 D CA -1.388 52.593 54.000 -0.031 0.000 0.847 129 D CB -0.312 40.426 40.800 -0.104 0.000 1.122 129 D HN 0.182 8.591 8.370 0.066 0.000 0.475 130 I N -3.908 116.670 120.570 0.013 0.000 8.553 130 I HA -0.302 3.876 4.170 0.012 0.000 0.126 130 I C -1.994 174.161 176.117 0.063 0.000 1.776 130 I CA 0.677 61.988 61.300 0.019 0.000 2.157 130 I CB -0.742 37.255 38.000 -0.006 0.000 3.704 130 I HN -0.484 7.693 8.210 0.028 0.050 0.205 131 P HA 0.041 4.581 4.420 0.200 0.000 0.214 131 P C 0.057 177.377 177.300 0.032 0.000 1.152 131 P CA 1.193 64.334 63.100 0.069 0.000 0.874 131 P CB 0.661 32.299 31.700 -0.103 0.000 0.782 132 E N -2.616 117.587 120.200 0.006 0.000 2.655 132 E HA -0.011 4.348 4.350 0.015 0.000 0.212 132 E C -1.271 175.337 176.600 0.015 0.000 0.927 132 E CA 0.136 56.539 56.400 0.005 0.000 1.406 132 E CB 1.014 30.703 29.700 -0.018 0.000 1.385 132 E HN -0.216 8.138 8.360 -0.010 0.000 0.748 133 D N 0.548 120.957 120.400 0.016 0.000 2.434 133 D HA 0.312 4.979 4.640 0.046 0.000 0.275 133 D C -2.465 173.860 176.300 0.043 0.000 1.172 133 D CA -2.756 51.265 54.000 0.036 0.000 0.916 133 D CB 0.272 41.095 40.800 0.038 0.000 1.041 133 D HN -0.379 7.993 8.370 0.005 0.000 0.501 134 P HA -0.058 4.414 4.420 0.086 0.000 0.264 134 P C 0.368 177.715 177.300 0.080 0.000 1.179 134 P CA -0.254 62.891 63.100 0.076 0.000 0.763 134 P CB 0.802 32.547 31.700 0.075 0.000 0.806 135 A N 4.461 127.326 122.820 0.075 0.000 2.024 135 A HA -0.303 4.049 4.320 0.054 0.000 0.220 135 A C 2.109 179.755 177.584 0.103 0.000 1.164 135 A CA 2.791 54.874 52.037 0.077 0.000 0.643 135 A CB -0.316 18.735 19.000 0.085 0.000 0.806 135 A HN 0.488 8.697 8.150 0.099 0.000 0.451 136 E N -2.011 118.216 120.200 0.044 0.000 2.118 136 E HA -0.449 3.904 4.350 0.006 0.000 0.195 136 E C 2.044 178.679 176.600 0.058 0.000 0.992 136 E CA 3.400 59.812 56.400 0.020 0.000 0.804 136 E CB -0.334 29.354 29.700 -0.020 0.000 0.741 136 E HN 0.591 8.948 8.360 0.031 0.022 0.458 137 E N -0.753 119.493 120.200 0.077 0.000 2.047 137 E HA -0.273 4.093 4.350 0.027 0.000 0.191 137 E C 2.077 178.715 176.600 0.064 0.000 0.987 137 E CA 2.743 59.180 56.400 0.062 0.000 0.799 137 E CB -0.421 29.323 29.700 0.073 0.000 0.752 137 E HN -0.559 7.723 8.360 0.088 0.131 0.449 138 W N 0.475 121.704 121.300 -0.118 0.000 2.358 138 W HA -0.232 4.278 4.660 -0.251 0.000 0.303 138 W C 2.149 178.533 176.519 -0.225 0.000 1.208 138 W CA 3.116 60.317 57.345 -0.240 0.000 1.274 138 W CB 0.319 29.588 29.460 -0.318 0.000 1.138 138 W HN -0.726 7.624 8.180 0.284 0.000 0.515 139 L N -1.228 120.113 121.223 0.197 0.000 2.083 139 L HA -0.371 4.323 4.340 0.590 0.000 0.209 139 L C 1.892 178.881 176.870 0.199 0.000 1.083 139 L CA 3.394 58.422 54.840 0.313 0.000 0.752 139 L CB -0.715 41.502 42.059 0.263 0.000 0.899 139 L HN 0.419 8.674 8.230 0.220 0.107 0.433 140 G N -2.402 106.445 108.800 0.078 0.000 2.459 140 G HA2 -0.454 3.530 3.960 0.041 0.000 0.217 140 G HA3 -0.454 3.507 3.960 0.001 0.000 0.217 140 G C 1.236 176.142 174.900 0.010 0.000 1.183 140 G CA 2.452 47.570 45.100 0.031 0.000 0.776 140 G HN -0.096 8.146 8.290 0.064 0.087 0.552 141 S N 1.855 117.502 115.700 -0.088 0.000 2.399 141 S HA -0.327 4.071 4.470 -0.120 0.000 0.231 141 S C 1.614 176.184 174.600 -0.050 0.000 1.022 141 S CA 2.704 60.803 58.200 -0.167 0.000 0.983 141 S CB -0.199 62.748 63.200 -0.422 0.000 0.803 141 S HN -0.561 7.671 8.310 -0.131 0.000 0.480 142 W N 0.693 121.964 121.300 -0.048 0.000 2.408 142 W HA -0.086 4.562 4.660 -0.020 0.000 0.311 142 W C 1.919 178.468 176.519 0.051 0.000 1.190 142 W CA 1.587 58.940 57.345 0.014 0.000 1.321 142 W CB 0.304 29.820 29.460 0.095 0.000 1.143 142 W HN -0.412 7.695 8.180 0.096 0.130 0.501 143 V N -1.945 118.176 119.914 0.344 0.000 2.490 143 V HA -0.551 3.780 4.120 0.352 0.000 0.250 143 V C 1.877 178.096 176.094 0.209 0.000 1.061 143 V CA 3.834 66.317 62.300 0.306 0.000 1.064 143 V CB -1.164 30.828 31.823 0.280 0.000 0.670 143 V HN 0.370 8.763 8.190 0.339 0.000 0.461 144 N N 0.244 119.025 118.700 0.136 0.000 2.348 144 N HA -0.280 4.506 4.740 0.076 0.000 0.185 144 N C 1.672 177.221 175.510 0.066 0.000 1.019 144 N CA 3.650 56.746 53.050 0.077 0.000 0.880 144 N CB 0.353 38.856 38.487 0.028 0.000 0.965 144 N HN -0.423 8.025 8.380 0.127 0.009 0.437 145 L N -3.712 117.564 121.223 0.089 0.000 2.362 145 L HA -0.014 4.345 4.340 0.032 0.000 0.204 145 L C 1.508 178.405 176.870 0.046 0.000 1.060 145 L CA 1.809 56.685 54.840 0.060 0.000 0.827 145 L CB 0.759 42.862 42.059 0.072 0.000 1.027 145 L HN -0.253 7.890 8.230 0.139 0.171 0.474 146 L N -6.957 114.304 121.223 0.064 0.000 2.217 146 L HA 0.021 4.337 4.340 -0.040 0.000 0.211 146 L C 0.594 177.439 176.870 -0.040 0.000 1.107 146 L CA 1.129 55.963 54.840 -0.011 0.000 0.783 146 L CB -0.138 41.893 42.059 -0.046 0.000 0.919 146 L HN -0.225 8.082 8.230 0.128 0.000 0.442 147 K N 0.000 120.413 120.400 0.022 0.000 2.780 147 K HA 0.000 4.447 4.320 0.128 -0.050 0.191 147 K CA 0.000 56.300 56.287 0.021 0.000 0.838 147 K CB 0.000 32.522 32.500 0.036 0.000 1.064 147 K HN 0.000 8.280 8.250 0.089 0.023 0.543