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 1co9_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYVEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 0 M C 0.000 176.296 176.300 -0.006 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 1 V N 1.968 121.873 119.914 -0.015 0.000 2.577 1 V HA 0.553 4.673 4.120 -0.001 0.000 0.303 1 V C -0.860 175.212 176.094 -0.036 0.000 1.042 1 V CA -0.603 61.699 62.300 0.003 0.000 0.872 1 V CB 1.927 33.758 31.823 0.013 0.000 0.998 1 V HN 0.703 8.893 8.190 -0.000 0.000 0.423 2 L N 3.680 124.866 121.223 -0.062 0.000 2.375 2 L HA 0.550 4.890 4.340 -0.001 0.000 0.271 2 L C 0.930 177.748 176.870 -0.086 0.000 1.107 2 L CA 0.668 55.352 54.840 -0.260 0.000 0.806 2 L CB 1.763 43.286 42.059 -0.894 0.000 1.146 2 L HN 0.905 9.135 8.230 -0.000 0.000 0.447 3 S N 0.596 116.235 115.700 -0.101 0.000 2.614 3 S HA 0.139 4.608 4.470 -0.001 0.000 0.265 3 S C 0.981 175.641 174.600 0.099 0.000 1.303 3 S CA -0.222 57.986 58.200 0.014 0.000 1.000 3 S CB 0.923 64.114 63.200 -0.015 0.000 0.935 3 S HN 0.640 8.950 8.310 -0.000 0.000 0.551 4 E N 1.810 122.110 120.200 0.166 0.000 2.110 4 E HA -0.025 4.324 4.350 -0.001 0.000 0.193 4 E C 1.994 178.687 176.600 0.155 0.000 0.988 4 E CA 1.912 58.445 56.400 0.221 0.000 0.804 4 E CB -1.140 28.644 29.700 0.141 0.000 0.745 4 E HN 0.861 9.221 8.360 -0.000 0.000 0.458 5 G N 0.075 108.918 108.800 0.072 0.000 2.432 5 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 5 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 5 G C 1.420 176.331 174.900 0.017 0.000 1.135 5 G CA 0.788 45.912 45.100 0.039 0.000 0.767 5 G HN 0.349 8.639 8.290 -0.000 0.000 0.550 6 E N -0.395 119.778 120.200 -0.044 0.000 2.047 6 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 6 E C 2.205 178.734 176.600 -0.118 0.000 0.987 6 E CA 0.754 57.067 56.400 -0.146 0.000 0.799 6 E CB -0.202 29.329 29.700 -0.282 0.000 0.752 6 E HN 0.696 9.056 8.360 -0.000 0.000 0.449 7 W N 1.284 122.593 121.300 0.016 0.000 2.363 7 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 7 W C 2.540 179.082 176.519 0.038 0.000 1.212 7 W CA 0.280 57.638 57.345 0.021 0.000 1.260 7 W CB 0.065 29.535 29.460 0.017 0.000 1.131 7 W HN 0.072 8.252 8.180 -0.000 0.000 0.530 8 Q N 0.263 120.214 119.800 0.252 0.000 2.119 8 Q HA -0.136 4.204 4.340 -0.001 0.000 0.201 8 Q C 2.211 178.313 176.000 0.170 0.000 0.972 8 Q CA 1.277 57.189 55.803 0.181 0.000 0.847 8 Q CB -1.009 27.795 28.738 0.109 0.000 0.903 8 Q HN 0.455 8.725 8.270 -0.000 0.000 0.433 9 L N -0.361 120.935 121.223 0.122 0.000 2.046 9 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 9 L C 2.420 179.409 176.870 0.198 0.000 1.077 9 L CA 0.835 55.751 54.840 0.126 0.000 0.747 9 L CB -0.603 41.485 42.059 0.049 0.000 0.896 9 L HN 0.027 8.257 8.230 -0.000 0.000 0.432 10 V N 0.083 120.106 119.914 0.182 0.000 2.295 10 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 10 V C 2.280 178.537 176.094 0.272 0.000 1.049 10 V CA 1.722 64.154 62.300 0.220 0.000 1.024 10 V CB -0.330 31.609 31.823 0.194 0.000 0.648 10 V HN 0.354 8.544 8.190 -0.000 0.000 0.447 11 L N -0.872 120.514 121.223 0.272 0.000 2.313 11 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 11 L C 2.463 179.480 176.870 0.245 0.000 1.119 11 L CA 1.177 56.169 54.840 0.252 0.000 0.809 11 L CB -0.661 41.516 42.059 0.196 0.000 0.933 11 L HN 0.455 8.685 8.230 -0.000 0.000 0.449 12 H N -0.461 118.693 119.070 0.139 0.000 2.357 12 H HA -0.140 4.415 4.556 -0.001 0.000 0.301 12 H C 2.124 177.492 175.328 0.066 0.000 1.082 12 H CA 1.792 57.895 56.048 0.092 0.000 1.342 12 H CB 0.095 29.905 29.762 0.079 0.000 1.389 12 H HN 0.032 8.312 8.280 -0.000 0.000 0.511 13 V N 0.322 120.295 119.914 0.098 0.000 2.548 13 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 13 V C 2.047 178.054 176.094 -0.146 0.000 1.055 13 V CA 1.541 63.797 62.300 -0.073 0.000 1.065 13 V CB -0.566 31.323 31.823 0.109 0.000 0.681 13 V HN 0.696 8.886 8.190 -0.000 0.000 0.462 14 W N 0.444 121.658 121.300 -0.144 0.000 2.374 14 W HA -0.167 4.492 4.660 -0.001 0.000 0.288 14 W C 2.259 178.656 176.519 -0.204 0.000 1.218 14 W CA 1.507 58.751 57.345 -0.168 0.000 1.245 14 W CB -0.210 29.208 29.460 -0.070 0.000 1.126 14 W HN 0.422 8.602 8.180 -0.000 0.000 0.545 15 A N 0.785 123.560 122.820 -0.075 0.000 1.972 15 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 15 A C 1.979 179.395 177.584 -0.279 0.000 1.169 15 A CA 1.585 53.533 52.037 -0.148 0.000 0.635 15 A CB -0.536 18.409 19.000 -0.092 0.000 0.810 15 A HN 0.093 8.243 8.150 -0.000 0.000 0.446 16 K N -0.283 119.887 120.400 -0.384 0.000 2.062 16 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 16 K C 1.976 178.286 176.600 -0.484 0.000 1.051 16 K CA 1.170 57.223 56.287 -0.391 0.000 0.941 16 K CB -1.078 31.122 32.500 -0.501 0.000 0.719 16 K HN 0.335 8.585 8.250 -0.000 0.000 0.440 17 V N 2.255 121.679 119.914 -0.817 0.000 2.324 17 V HA -0.242 3.877 4.120 -0.001 0.000 0.250 17 V C 2.024 177.607 176.094 -0.851 0.000 1.060 17 V CA 1.845 63.414 62.300 -1.220 0.000 1.042 17 V CB -0.509 30.378 31.823 -1.559 0.000 0.650 17 V HN 0.396 8.586 8.190 -0.000 0.000 0.450 18 E N -0.157 119.641 120.200 -0.670 0.000 2.472 18 E HA -0.069 4.280 4.350 -0.001 0.000 0.200 18 E C 2.135 178.607 176.600 -0.213 0.000 1.046 18 E CA 0.755 56.920 56.400 -0.392 0.000 0.871 18 E CB -0.201 29.342 29.700 -0.262 0.000 0.806 18 E HN 0.639 8.999 8.360 -0.000 0.000 0.533 19 A N 1.300 124.008 122.820 -0.187 0.000 2.121 19 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 19 A C 0.938 178.497 177.584 -0.042 0.000 1.154 19 A CA 1.016 53.002 52.037 -0.086 0.000 0.679 19 A CB 0.265 19.235 19.000 -0.050 0.000 0.795 19 A HN 0.102 8.252 8.150 -0.000 0.000 0.458 20 D N -1.433 118.951 120.400 -0.027 0.000 2.823 20 D HA 0.299 4.938 4.640 -0.001 0.000 0.255 20 D C 0.632 176.975 176.300 0.070 0.000 1.257 20 D CA -0.235 53.793 54.000 0.047 0.000 0.803 20 D CB 0.286 41.146 40.800 0.100 0.000 1.384 20 D HN -0.127 8.243 8.370 -0.000 0.000 0.541 21 V N 1.459 121.352 119.914 -0.035 0.000 2.295 21 V HA -0.140 3.980 4.120 -0.001 0.000 0.246 21 V C 2.582 178.672 176.094 -0.006 0.000 1.049 21 V CA 2.160 64.421 62.300 -0.065 0.000 1.024 21 V CB -0.662 31.118 31.823 -0.072 0.000 0.648 21 V HN 0.551 8.741 8.190 -0.000 0.000 0.447 22 A N 0.572 123.390 122.820 -0.004 0.000 1.902 22 A HA -0.069 4.251 4.320 -0.001 0.000 0.217 22 A C 2.414 179.987 177.584 -0.019 0.000 1.181 22 A CA 1.912 53.944 52.037 -0.008 0.000 0.623 22 A CB -1.201 17.793 19.000 -0.009 0.000 0.818 22 A HN 0.523 8.673 8.150 -0.000 0.000 0.443 23 G N -1.216 107.571 108.800 -0.022 0.000 2.418 23 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 23 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 23 G C 1.386 176.212 174.900 -0.124 0.000 1.158 23 G CA 1.289 46.339 45.100 -0.083 0.000 0.771 23 G HN 0.684 8.974 8.290 -0.000 0.000 0.545 24 H N 0.125 119.132 119.070 -0.105 0.000 2.389 24 H HA 0.047 4.602 4.556 -0.001 0.000 0.299 24 H C 2.808 178.076 175.328 -0.100 0.000 1.081 24 H CA 1.283 57.263 56.048 -0.114 0.000 1.345 24 H CB -0.260 29.402 29.762 -0.167 0.000 1.393 24 H HN 0.358 8.638 8.280 -0.000 0.000 0.520 25 G N -0.036 108.778 108.800 0.024 0.000 2.421 25 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.216 25 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.216 25 G C 1.597 176.459 174.900 -0.064 0.000 1.171 25 G CA 0.855 45.944 45.100 -0.020 0.000 0.775 25 G HN 0.423 8.713 8.290 -0.000 0.000 0.543 26 Q N 0.032 119.788 119.800 -0.073 0.000 2.050 26 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 26 Q C 2.088 178.019 176.000 -0.116 0.000 0.980 26 Q CA 1.795 57.536 55.803 -0.104 0.000 0.840 26 Q CB -0.122 28.561 28.738 -0.090 0.000 0.898 26 Q HN 0.334 8.604 8.270 -0.000 0.000 0.424 27 D N 0.253 120.589 120.400 -0.106 0.000 2.123 27 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 27 D C 1.840 178.089 176.300 -0.085 0.000 0.992 27 D CA 1.201 55.142 54.000 -0.099 0.000 0.833 27 D CB -0.161 40.567 40.800 -0.119 0.000 0.954 27 D HN 0.366 8.736 8.370 -0.000 0.000 0.455 28 I N 0.253 120.780 120.570 -0.071 0.000 2.202 28 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 28 I C 2.380 178.391 176.117 -0.177 0.000 1.091 28 I CA 0.646 61.906 61.300 -0.067 0.000 1.368 28 I CB -0.092 37.901 38.000 -0.013 0.000 1.058 28 I HN -0.018 8.192 8.210 -0.000 0.000 0.410 29 L N 0.234 121.300 121.223 -0.262 0.000 2.056 29 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 29 L C 2.507 178.963 176.870 -0.689 0.000 1.078 29 L CA 1.415 55.913 54.840 -0.569 0.000 0.749 29 L CB -0.401 41.352 42.059 -0.510 0.000 0.901 29 L HN 0.221 8.451 8.230 -0.000 0.000 0.433 30 I N -0.447 119.929 120.570 -0.323 0.000 2.226 30 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 30 I C 2.782 178.810 176.117 -0.148 0.000 1.100 30 I CA 0.892 62.095 61.300 -0.163 0.000 1.374 30 I CB -0.239 37.706 38.000 -0.093 0.000 1.057 30 I HN 0.225 8.435 8.210 -0.000 0.000 0.413 31 R N 1.410 121.816 120.500 -0.157 0.000 2.081 31 R HA -0.182 4.158 4.340 -0.001 0.000 0.235 31 R C 2.113 178.328 176.300 -0.143 0.000 1.131 31 R CA 1.531 57.546 56.100 -0.141 0.000 0.960 31 R CB -0.841 29.397 30.300 -0.104 0.000 0.856 31 R HN 0.256 8.526 8.270 -0.000 0.000 0.436 32 L N -0.258 120.855 121.223 -0.184 0.000 1.989 32 L HA -0.079 4.261 4.340 -0.001 0.000 0.211 32 L C 1.784 178.647 176.870 -0.012 0.000 1.071 32 L CA 1.855 56.627 54.840 -0.114 0.000 0.749 32 L CB -0.729 41.186 42.059 -0.240 0.000 0.890 32 L HN 0.142 8.372 8.230 -0.000 0.000 0.431 33 F N 0.135 120.064 119.950 -0.036 0.000 2.234 33 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 33 F C 2.396 178.146 175.800 -0.083 0.000 1.087 33 F CA 1.022 58.991 58.000 -0.052 0.000 1.340 33 F CB -1.042 37.909 39.000 -0.082 0.000 1.031 33 F HN 0.121 8.421 8.300 -0.000 0.000 0.500 34 K N -0.284 120.153 120.400 0.061 0.000 2.057 34 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 34 K C 2.255 178.777 176.600 -0.130 0.000 1.050 34 K CA 1.523 57.787 56.287 -0.038 0.000 0.935 34 K CB -0.331 32.127 32.500 -0.071 0.000 0.715 34 K HN 0.056 8.306 8.250 -0.000 0.000 0.439 35 S N -0.325 115.243 115.700 -0.220 0.000 2.406 35 S HA -0.032 4.438 4.470 -0.001 0.000 0.228 35 S C 0.350 174.510 174.600 -0.734 0.000 1.020 35 S CA 0.700 58.617 58.200 -0.471 0.000 0.965 35 S CB 0.032 62.908 63.200 -0.540 0.000 0.798 35 S HN 0.309 8.619 8.310 -0.000 0.000 0.488 36 H N -0.588 118.366 119.070 -0.194 0.000 2.490 36 H HA 0.240 4.796 4.556 -0.001 0.000 0.230 36 H C -2.446 172.830 175.328 -0.087 0.000 1.417 36 H CA -1.477 54.410 56.048 -0.269 0.000 1.449 36 H CB 0.895 30.301 29.762 -0.594 0.000 1.649 36 H HN 0.129 8.409 8.280 -0.000 0.000 0.519 37 P HA -0.213 4.207 4.420 -0.000 0.000 0.218 37 P C 1.808 179.142 177.300 0.057 0.000 1.146 37 P CA 1.224 64.349 63.100 0.041 0.000 0.813 37 P CB 0.411 32.113 31.700 0.003 0.000 0.778 38 E N -0.201 120.038 120.200 0.064 0.000 2.204 38 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 38 E C 1.458 178.102 176.600 0.075 0.000 0.990 38 E CA 2.081 58.537 56.400 0.093 0.000 0.821 38 E CB -1.704 28.091 29.700 0.158 0.000 0.750 38 E HN 0.328 8.688 8.360 -0.000 0.000 0.477 39 T N -0.447 114.110 114.554 0.005 0.000 2.915 39 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 39 T C 1.947 176.854 174.700 0.345 0.000 1.071 39 T CA 0.831 62.971 62.100 0.067 0.000 1.132 39 T CB -0.333 68.619 68.868 0.141 0.000 0.878 39 T HN 0.103 8.343 8.240 -0.000 0.000 0.479 40 L N 1.717 123.037 121.223 0.162 0.000 2.131 40 L HA 0.039 4.378 4.340 -0.001 0.000 0.210 40 L C 2.342 179.275 176.870 0.105 0.000 1.092 40 L CA 1.606 56.377 54.840 -0.116 0.000 0.759 40 L CB -0.790 41.012 42.059 -0.428 0.000 0.903 40 L HN 0.326 8.556 8.230 -0.000 0.000 0.435 41 E N -0.806 119.465 120.200 0.117 0.000 2.333 41 E HA -0.180 4.170 4.350 -0.001 0.000 0.198 41 E C 1.489 178.168 176.600 0.132 0.000 1.007 41 E CA 0.442 56.911 56.400 0.115 0.000 0.845 41 E CB 0.007 29.776 29.700 0.115 0.000 0.766 41 E HN 0.406 8.766 8.360 -0.000 0.000 0.507 42 K N 0.091 120.594 120.400 0.172 0.000 2.418 42 K HA 0.040 4.360 4.320 -0.001 0.000 0.195 42 K C -0.022 176.495 176.600 -0.139 0.000 1.035 42 K CA 0.320 56.623 56.287 0.027 0.000 1.003 42 K CB 0.163 32.674 32.500 0.018 0.000 0.793 42 K HN 0.047 8.297 8.250 -0.000 0.000 0.494 43 F N 1.585 121.546 119.950 0.018 0.000 2.291 43 F HA 0.150 4.677 4.527 -0.001 0.000 0.368 43 F C 0.926 176.641 175.800 -0.141 0.000 1.085 43 F CA -0.781 57.173 58.000 -0.076 0.000 1.165 43 F CB 1.058 40.073 39.000 0.025 0.000 1.429 43 F HN -0.155 8.145 8.300 -0.000 0.000 0.503 44 D N 0.877 121.259 120.400 -0.030 0.000 2.221 44 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 44 D C 2.249 178.502 176.300 -0.080 0.000 0.982 44 D CA 1.143 55.120 54.000 -0.039 0.000 0.857 44 D CB -0.005 40.762 40.800 -0.055 0.000 0.934 44 D HN 0.437 8.807 8.370 -0.000 0.000 0.475 45 R N -0.924 119.429 120.500 -0.245 0.000 2.148 45 R HA -0.052 4.288 4.340 -0.001 0.000 0.227 45 R C 0.882 177.012 176.300 -0.283 0.000 1.103 45 R CA 0.853 56.710 56.100 -0.404 0.000 0.983 45 R CB 0.075 29.907 30.300 -0.780 0.000 0.874 45 R HN 0.141 8.411 8.270 -0.000 0.000 0.451 46 F N -1.107 118.918 119.950 0.124 0.000 2.728 46 F HA 0.278 4.805 4.527 -0.001 0.000 0.314 46 F C 1.573 177.285 175.800 -0.147 0.000 1.094 46 F CA -0.472 57.502 58.000 -0.043 0.000 1.217 46 F CB 0.005 38.861 39.000 -0.241 0.000 1.056 46 F HN -0.209 8.091 8.300 -0.000 0.000 0.577 47 K N 0.590 121.069 120.400 0.132 0.000 2.160 47 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 47 K C 2.110 178.734 176.600 0.039 0.000 1.047 47 K CA 1.829 58.151 56.287 0.058 0.000 0.930 47 K CB -0.206 32.345 32.500 0.085 0.000 0.720 47 K HN 0.433 8.683 8.250 -0.000 0.000 0.450 48 H N -0.493 118.580 119.070 0.006 0.000 2.535 48 H HA 0.056 4.611 4.556 -0.001 0.000 0.273 48 H C 0.267 175.595 175.328 -0.000 0.000 0.983 48 H CA -0.047 56.003 56.048 0.003 0.000 1.238 48 H CB -0.477 29.291 29.762 0.011 0.000 1.412 48 H HN 0.047 8.327 8.280 -0.000 0.000 0.562 49 L N 2.030 122.951 121.223 -0.503 0.000 2.410 49 L HA 0.094 4.433 4.340 -0.001 0.000 0.273 49 L C 1.206 177.971 176.870 -0.174 0.000 1.144 49 L CA 0.070 54.688 54.840 -0.369 0.000 0.863 49 L CB 0.964 42.800 42.059 -0.371 0.000 1.140 49 L HN 0.102 8.332 8.230 -0.000 0.000 0.463 50 K N 0.847 121.184 120.400 -0.104 0.000 2.335 50 K HA 0.105 4.425 4.320 -0.001 0.000 0.195 50 K C 0.453 177.020 176.600 -0.054 0.000 1.058 50 K CA 0.439 56.689 56.287 -0.061 0.000 0.988 50 K CB 0.643 33.124 32.500 -0.031 0.000 0.880 50 K HN 0.812 9.062 8.250 -0.000 0.000 0.513 51 T N -2.790 111.729 114.554 -0.057 0.000 2.883 51 T HA 0.190 4.540 4.350 -0.001 0.000 0.296 51 T C 0.694 175.366 174.700 -0.046 0.000 1.117 51 T CA -0.897 61.177 62.100 -0.043 0.000 1.006 51 T CB 2.325 71.174 68.868 -0.033 0.000 1.191 51 T HN 0.060 8.300 8.240 -0.000 0.000 0.508 52 E N 0.629 120.807 120.200 -0.037 0.000 2.110 52 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 52 E C 2.175 178.751 176.600 -0.040 0.000 0.988 52 E CA 1.360 57.738 56.400 -0.036 0.000 0.804 52 E CB -0.506 29.174 29.700 -0.033 0.000 0.745 52 E HN 0.767 9.127 8.360 -0.000 0.000 0.458 53 A N 0.940 123.738 122.820 -0.036 0.000 1.933 53 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 53 A C 1.919 179.482 177.584 -0.036 0.000 1.175 53 A CA 1.604 53.621 52.037 -0.033 0.000 0.628 53 A CB -0.437 18.547 19.000 -0.026 0.000 0.814 53 A HN 0.347 8.497 8.150 -0.000 0.000 0.444 54 E N -0.752 119.423 120.200 -0.042 0.000 2.106 54 E HA -0.139 4.210 4.350 -0.001 0.000 0.192 54 E C 2.077 178.637 176.600 -0.066 0.000 0.984 54 E CA 1.257 57.629 56.400 -0.047 0.000 0.806 54 E CB -0.234 29.430 29.700 -0.060 0.000 0.750 54 E HN 0.662 9.022 8.360 -0.000 0.000 0.458 55 M N 0.544 120.097 119.600 -0.078 0.000 2.117 55 M HA -0.185 4.294 4.480 -0.001 0.000 0.262 55 M C 2.062 178.311 176.300 -0.084 0.000 1.065 55 M CA 1.536 56.779 55.300 -0.096 0.000 1.114 55 M CB -0.175 32.385 32.600 -0.067 0.000 1.361 55 M HN -0.074 8.216 8.290 -0.000 0.000 0.408 56 K N 0.228 120.590 120.400 -0.063 0.000 2.147 56 K HA -0.063 4.256 4.320 -0.001 0.000 0.205 56 K C 1.792 178.364 176.600 -0.046 0.000 1.049 56 K CA 1.354 57.606 56.287 -0.058 0.000 0.936 56 K CB -0.188 32.282 32.500 -0.049 0.000 0.722 56 K HN 0.299 8.549 8.250 -0.000 0.000 0.446 57 A N 0.765 123.563 122.820 -0.036 0.000 2.218 57 A HA 0.036 4.356 4.320 -0.001 0.000 0.209 57 A C 0.908 178.487 177.584 -0.008 0.000 1.168 57 A CA -0.061 51.964 52.037 -0.019 0.000 0.804 57 A CB 0.168 19.162 19.000 -0.011 0.000 0.834 57 A HN 0.136 8.286 8.150 -0.000 0.000 0.482 58 S N 0.560 116.248 115.700 -0.020 0.000 2.455 58 S HA 0.142 4.612 4.470 -0.001 0.000 0.278 58 S C 0.874 175.481 174.600 0.012 0.000 1.216 58 S CA -0.436 57.768 58.200 0.006 0.000 1.055 58 S CB 0.247 63.434 63.200 -0.022 0.000 0.939 58 S HN 0.403 8.713 8.310 -0.000 0.000 0.494 59 E N 3.888 124.114 120.200 0.044 0.000 2.150 59 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 59 E C 1.101 177.751 176.600 0.084 0.000 0.985 59 E CA 1.007 57.437 56.400 0.049 0.000 0.814 59 E CB -0.145 29.585 29.700 0.051 0.000 0.752 59 E HN 0.765 9.125 8.360 -0.000 0.000 0.466 60 D N 0.163 120.646 120.400 0.139 0.000 2.144 60 D HA -0.114 4.525 4.640 -0.001 0.000 0.200 60 D C 1.859 178.317 176.300 0.263 0.000 0.978 60 D CA 0.327 54.473 54.000 0.243 0.000 0.833 60 D CB 0.020 41.034 40.800 0.357 0.000 0.961 60 D HN 0.028 8.398 8.370 -0.000 0.000 0.470 61 L N 0.906 122.139 121.223 0.018 0.000 2.056 61 L HA -0.080 4.259 4.340 -0.001 0.000 0.207 61 L C 1.968 178.777 176.870 -0.101 0.000 1.078 61 L CA 1.731 56.353 54.840 -0.364 0.000 0.749 61 L CB -0.439 41.268 42.059 -0.587 0.000 0.901 61 L HN -0.115 8.115 8.230 -0.000 0.000 0.433 62 K N -0.388 119.988 120.400 -0.040 0.000 2.097 62 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 62 K C 2.061 178.683 176.600 0.037 0.000 1.049 62 K CA 1.512 57.791 56.287 -0.015 0.000 0.933 62 K CB -0.007 32.486 32.500 -0.012 0.000 0.717 62 K HN 0.346 8.596 8.250 -0.000 0.000 0.442 63 K N -0.660 119.793 120.400 0.088 0.000 2.057 63 K HA -0.200 4.119 4.320 -0.001 0.000 0.207 63 K C 2.190 178.884 176.600 0.156 0.000 1.049 63 K CA 1.652 58.008 56.287 0.115 0.000 0.931 63 K CB -0.331 32.253 32.500 0.140 0.000 0.714 63 K HN 0.271 8.521 8.250 -0.000 0.000 0.440 64 H N 0.394 119.547 119.070 0.138 0.000 2.389 64 H HA -0.033 4.522 4.556 -0.001 0.000 0.299 64 H C 2.036 177.434 175.328 0.118 0.000 1.081 64 H CA 1.757 57.918 56.048 0.188 0.000 1.345 64 H CB -0.455 29.517 29.762 0.351 0.000 1.393 64 H HN 0.251 8.531 8.280 -0.000 0.000 0.520 65 G N -0.251 108.550 108.800 0.002 0.000 2.440 65 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 65 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 65 G C 1.822 176.692 174.900 -0.051 0.000 1.154 65 G CA 1.217 46.282 45.100 -0.059 0.000 0.767 65 G HN 0.385 8.675 8.290 -0.000 0.000 0.552 66 V N 0.725 120.628 119.914 -0.019 0.000 2.358 66 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 66 V C 3.134 179.225 176.094 -0.005 0.000 1.047 66 V CA 2.275 64.573 62.300 -0.003 0.000 1.035 66 V CB -0.817 31.015 31.823 0.016 0.000 0.658 66 V HN 0.378 8.568 8.190 -0.000 0.000 0.452 67 T N 0.125 114.662 114.554 -0.028 0.000 2.684 67 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 67 T C 1.963 176.633 174.700 -0.050 0.000 1.036 67 T CA 1.763 63.848 62.100 -0.026 0.000 1.148 67 T CB -0.238 68.620 68.868 -0.017 0.000 0.863 67 T HN 0.277 8.517 8.240 -0.000 0.000 0.436 68 V N 1.505 121.332 119.914 -0.145 0.000 2.255 68 V HA -0.125 3.994 4.120 -0.001 0.000 0.247 68 V C 2.496 178.601 176.094 0.019 0.000 1.051 68 V CA 1.571 63.831 62.300 -0.067 0.000 1.018 68 V CB -0.634 31.140 31.823 -0.083 0.000 0.641 68 V HN 0.445 8.635 8.190 -0.000 0.000 0.445 69 L N -0.565 120.687 121.223 0.048 0.000 2.156 69 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 69 L C 2.596 179.587 176.870 0.202 0.000 1.095 69 L CA 1.587 56.528 54.840 0.168 0.000 0.770 69 L CB -0.903 41.221 42.059 0.108 0.000 0.914 69 L HN 0.378 8.608 8.230 -0.000 0.000 0.439 70 T N 0.128 114.746 114.554 0.108 0.000 2.746 70 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 70 T C 2.026 176.772 174.700 0.077 0.000 1.039 70 T CA 1.344 63.506 62.100 0.103 0.000 1.142 70 T CB -0.126 68.781 68.868 0.064 0.000 0.866 70 T HN 0.435 8.675 8.240 -0.000 0.000 0.444 71 A N 1.150 124.000 122.820 0.050 0.000 1.898 71 A HA 0.022 4.342 4.320 -0.001 0.000 0.216 71 A C 2.228 179.791 177.584 -0.035 0.000 1.181 71 A CA 1.158 53.210 52.037 0.025 0.000 0.620 71 A CB -0.761 18.264 19.000 0.042 0.000 0.819 71 A HN 0.399 8.549 8.150 -0.000 0.000 0.442 72 L N 0.130 121.312 121.223 -0.068 0.000 2.046 72 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 72 L C 2.396 179.070 176.870 -0.326 0.000 1.077 72 L CA 2.281 56.975 54.840 -0.243 0.000 0.747 72 L CB -1.035 40.877 42.059 -0.244 0.000 0.896 72 L HN 0.298 8.528 8.230 -0.000 0.000 0.432 73 G N -1.166 107.550 108.800 -0.139 0.000 2.422 73 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 73 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 73 G C 1.582 176.387 174.900 -0.159 0.000 1.146 73 G CA 0.746 45.722 45.100 -0.207 0.000 0.769 73 G HN 0.623 8.913 8.290 -0.000 0.000 0.547 74 A N 0.532 123.315 122.820 -0.061 0.000 1.930 74 A HA 0.126 4.445 4.320 -0.001 0.000 0.217 74 A C 2.370 179.913 177.584 -0.070 0.000 1.175 74 A CA 1.065 53.076 52.037 -0.043 0.000 0.627 74 A CB -0.265 18.734 19.000 -0.002 0.000 0.815 74 A HN 0.380 8.530 8.150 -0.000 0.000 0.443 75 I N -0.380 120.133 120.570 -0.097 0.000 2.202 75 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 75 I C 2.296 178.357 176.117 -0.093 0.000 1.091 75 I CA 1.027 62.289 61.300 -0.064 0.000 1.368 75 I CB -0.298 37.642 38.000 -0.100 0.000 1.058 75 I HN 0.271 8.481 8.210 -0.000 0.000 0.410 76 L N 0.437 121.525 121.223 -0.224 0.000 2.083 76 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 76 L C 2.323 179.043 176.870 -0.250 0.000 1.083 76 L CA 1.420 56.139 54.840 -0.201 0.000 0.752 76 L CB -0.563 41.248 42.059 -0.415 0.000 0.899 76 L HN 0.178 8.408 8.230 -0.000 0.000 0.433 77 K N -0.257 120.010 120.400 -0.222 0.000 2.442 77 K HA -0.095 4.224 4.320 -0.001 0.000 0.198 77 K C 1.710 178.179 176.600 -0.218 0.000 1.042 77 K CA 0.509 56.687 56.287 -0.182 0.000 0.958 77 K CB 0.102 32.544 32.500 -0.098 0.000 0.766 77 K HN 0.085 8.335 8.250 -0.000 0.000 0.474 78 K N 0.902 121.180 120.400 -0.204 0.000 2.432 78 K HA 0.004 4.324 4.320 -0.001 0.000 0.196 78 K C 0.020 176.420 176.600 -0.332 0.000 1.038 78 K CA 0.400 56.584 56.287 -0.170 0.000 0.986 78 K CB 0.087 32.566 32.500 -0.034 0.000 0.782 78 K HN 0.078 8.328 8.250 -0.000 0.000 0.485 79 K N -0.105 119.835 120.400 -0.766 0.000 3.156 79 K HA -0.261 4.058 4.320 -0.001 0.000 0.266 79 K C 0.674 176.745 176.600 -0.880 0.000 0.966 79 K CA 0.334 55.602 56.287 -1.699 0.000 0.719 79 K CB -1.845 29.814 32.500 -1.403 0.000 1.333 79 K HN 0.493 8.743 8.250 -0.000 0.000 0.468 80 G N -0.597 107.933 108.800 -0.449 0.000 2.238 80 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 80 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 80 G C -0.134 174.335 174.900 -0.718 0.000 0.996 80 G CA 0.148 45.034 45.100 -0.357 0.000 0.632 80 G HN 0.543 8.833 8.290 -0.000 0.000 0.503 81 H N 1.348 120.210 119.070 -0.347 0.000 2.640 81 H HA 0.445 5.001 4.556 -0.000 0.000 0.220 81 H C 1.336 176.584 175.328 -0.133 0.000 1.852 81 H CA 0.428 56.335 56.048 -0.234 0.000 1.275 81 H CB -0.452 29.215 29.762 -0.158 0.000 1.675 81 H HN 0.763 9.043 8.280 -0.000 0.000 0.523 82 H N -1.067 118.026 119.070 0.040 0.000 2.674 82 H HA 0.168 4.724 4.556 -0.001 0.000 0.274 82 H C 1.254 176.607 175.328 0.042 0.000 1.121 82 H CA -0.064 56.007 56.048 0.038 0.000 1.132 82 H CB 0.555 30.343 29.762 0.043 0.000 1.606 82 H HN 0.466 8.746 8.280 -0.000 0.000 0.558 83 E N 2.023 122.345 120.200 0.204 0.000 2.097 83 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 83 E C 2.153 178.821 176.600 0.112 0.000 1.000 83 E CA 1.525 58.019 56.400 0.157 0.000 0.804 83 E CB 0.053 29.804 29.700 0.084 0.000 0.740 83 E HN 0.570 8.930 8.360 -0.000 0.000 0.454 84 A N 0.638 123.513 122.820 0.092 0.000 1.930 84 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 84 A C 1.876 179.502 177.584 0.070 0.000 1.175 84 A CA 1.536 53.614 52.037 0.068 0.000 0.627 84 A CB -0.359 18.672 19.000 0.052 0.000 0.815 84 A HN 0.211 8.361 8.150 -0.000 0.000 0.443 85 E N -0.605 119.646 120.200 0.085 0.000 2.150 85 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 85 E C 1.742 178.384 176.600 0.071 0.000 0.985 85 E CA 0.714 57.159 56.400 0.075 0.000 0.814 85 E CB -0.204 29.543 29.700 0.078 0.000 0.752 85 E HN 0.430 8.790 8.360 -0.000 0.000 0.466 86 L N 0.791 122.056 121.223 0.070 0.000 2.240 86 L HA -0.033 4.306 4.340 -0.001 0.000 0.211 86 L C 1.616 178.510 176.870 0.039 0.000 1.106 86 L CA 1.581 56.441 54.840 0.032 0.000 0.793 86 L CB -0.187 41.865 42.059 -0.012 0.000 0.927 86 L HN -0.051 8.179 8.230 -0.000 0.000 0.446 87 K N -0.146 120.286 120.400 0.053 0.000 2.009 87 K HA -0.138 4.181 4.320 -0.001 0.000 0.210 87 K C -0.469 176.166 176.600 0.057 0.000 1.049 87 K CA 1.996 58.314 56.287 0.051 0.000 0.929 87 K CB -1.182 31.346 32.500 0.047 0.000 0.714 87 K HN 0.335 8.585 8.250 -0.000 0.000 0.440 88 P HA -0.130 4.290 4.420 -0.000 0.000 0.221 88 P C 1.343 178.707 177.300 0.107 0.000 1.150 88 P CA 0.867 64.009 63.100 0.070 0.000 0.800 88 P CB 0.090 31.831 31.700 0.069 0.000 0.787 89 L N 0.259 121.551 121.223 0.115 0.000 2.056 89 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 89 L C 2.466 179.443 176.870 0.178 0.000 1.078 89 L CA 1.976 56.905 54.840 0.150 0.000 0.749 89 L CB -1.445 40.658 42.059 0.074 0.000 0.901 89 L HN -0.099 8.131 8.230 -0.000 0.000 0.433 90 A N -1.094 121.799 122.820 0.122 0.000 1.902 90 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 90 A C 2.319 180.005 177.584 0.171 0.000 1.181 90 A CA 1.914 54.076 52.037 0.207 0.000 0.623 90 A CB -0.739 18.349 19.000 0.147 0.000 0.818 90 A HN 0.655 8.805 8.150 -0.000 0.000 0.443 91 Q N 0.280 120.131 119.800 0.084 0.000 2.050 91 Q HA -0.183 4.157 4.340 -0.001 0.000 0.202 91 Q C 2.299 178.263 176.000 -0.060 0.000 0.980 91 Q CA 2.429 58.230 55.803 -0.003 0.000 0.840 91 Q CB -0.220 28.514 28.738 -0.006 0.000 0.898 91 Q HN 0.781 9.051 8.270 -0.000 0.000 0.424 92 S N -0.783 114.922 115.700 0.008 0.000 2.383 92 S HA -0.179 4.290 4.470 -0.001 0.000 0.227 92 S C 1.541 175.974 174.600 -0.279 0.000 1.026 92 S CA 1.338 59.441 58.200 -0.163 0.000 0.981 92 S CB -0.565 62.610 63.200 -0.042 0.000 0.818 92 S HN 0.527 8.837 8.310 -0.000 0.000 0.472 93 H N 1.642 120.696 119.070 -0.028 0.000 2.462 93 H HA 0.419 4.974 4.556 -0.001 0.000 0.292 93 H C 2.393 177.562 175.328 -0.265 0.000 1.049 93 H CA 1.074 57.159 56.048 0.061 0.000 1.334 93 H CB -0.457 29.466 29.762 0.268 0.000 1.404 93 H HN 0.588 8.868 8.280 -0.000 0.000 0.544 94 A N -0.418 122.146 122.820 -0.426 0.000 1.898 94 A HA -0.074 4.246 4.320 -0.001 0.000 0.214 94 A C 2.169 179.228 177.584 -0.875 0.000 1.183 94 A CA 1.771 53.148 52.037 -1.100 0.000 0.622 94 A CB -0.390 17.997 19.000 -1.022 0.000 0.824 94 A HN 0.400 8.550 8.150 -0.000 0.000 0.444 95 T N -1.256 112.993 114.554 -0.509 0.000 3.033 95 T HA 0.073 4.423 4.350 -0.001 0.000 0.248 95 T C 1.936 176.434 174.700 -0.338 0.000 1.040 95 T CA 1.170 63.047 62.100 -0.372 0.000 1.133 95 T CB 0.103 68.823 68.868 -0.245 0.000 0.895 95 T HN 0.465 8.705 8.240 -0.000 0.000 0.465 96 K N 0.192 120.344 120.400 -0.415 0.000 2.108 96 K HA -0.014 4.306 4.320 -0.001 0.000 0.204 96 K C 2.086 178.448 176.600 -0.396 0.000 1.036 96 K CA 0.631 56.659 56.287 -0.432 0.000 0.965 96 K CB 0.063 32.222 32.500 -0.568 0.000 0.804 96 K HN 0.276 8.526 8.250 -0.000 0.000 0.454 97 H N 0.781 119.690 119.070 -0.267 0.000 2.512 97 H HA 0.117 4.672 4.556 -0.001 0.000 0.279 97 H C -0.027 175.160 175.328 -0.236 0.000 0.999 97 H CA 0.653 56.535 56.048 -0.276 0.000 1.283 97 H CB 0.178 29.701 29.762 -0.398 0.000 1.421 97 H HN 0.084 8.364 8.280 -0.000 0.000 0.554 98 K N 0.596 120.857 120.400 -0.232 0.000 3.619 98 K HA -0.113 4.206 4.320 -0.001 0.000 0.275 98 K C -1.043 175.514 176.600 -0.072 0.000 0.993 98 K CA 0.167 56.281 56.287 -0.287 0.000 0.787 98 K CB -1.409 31.006 32.500 -0.141 0.000 1.431 98 K HN 0.181 8.431 8.250 -0.000 0.000 0.451 99 I N 1.732 122.292 120.570 -0.016 0.000 2.307 99 I HA 0.232 4.401 4.170 -0.001 0.000 0.289 99 I C -1.772 174.519 176.117 0.290 0.000 1.021 99 I CA -2.848 58.552 61.300 0.167 0.000 1.224 99 I CB 0.349 38.539 38.000 0.316 0.000 1.376 99 I HN 0.024 8.234 8.210 -0.000 0.000 0.470 100 P HA 0.191 4.611 4.420 -0.000 0.000 0.272 100 P C 1.243 178.569 177.300 0.043 0.000 1.223 100 P CA -0.369 62.758 63.100 0.046 0.000 0.784 100 P CB 1.450 32.954 31.700 -0.327 0.000 0.923 101 I N 1.084 121.681 120.570 0.046 0.000 2.361 101 I HA -0.214 3.956 4.170 -0.001 0.000 0.251 101 I C 2.146 178.185 176.117 -0.129 0.000 1.133 101 I CA 1.653 62.908 61.300 -0.075 0.000 1.413 101 I CB -1.015 36.905 38.000 -0.133 0.000 1.073 101 I HN 0.495 8.705 8.210 -0.000 0.000 0.424 102 K N 0.719 121.000 120.400 -0.199 0.000 2.113 102 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 102 K C 2.035 178.330 176.600 -0.508 0.000 1.047 102 K CA 1.593 57.660 56.287 -0.367 0.000 0.928 102 K CB -0.189 32.099 32.500 -0.353 0.000 0.716 102 K HN 0.152 8.402 8.250 -0.000 0.000 0.446 103 Y N -0.389 119.674 120.300 -0.397 0.000 2.439 103 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 103 Y C 2.103 177.989 175.900 -0.024 0.000 1.130 103 Y CA 0.186 58.163 58.100 -0.205 0.000 1.254 103 Y CB -0.446 38.069 38.460 0.092 0.000 1.000 103 Y HN -0.116 8.164 8.280 -0.000 0.000 0.554 104 V N -0.064 119.925 119.914 0.124 0.000 2.453 104 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 104 V C 1.971 178.127 176.094 0.102 0.000 1.048 104 V CA 1.575 63.956 62.300 0.135 0.000 1.049 104 V CB -0.451 31.409 31.823 0.062 0.000 0.672 104 V HN 0.335 8.525 8.190 -0.000 0.000 0.457 105 E N -0.061 120.136 120.200 -0.006 0.000 2.085 105 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 105 E C 2.185 178.873 176.600 0.145 0.000 0.994 105 E CA 1.459 57.873 56.400 0.023 0.000 0.801 105 E CB -0.236 29.426 29.700 -0.063 0.000 0.743 105 E HN 0.527 8.887 8.360 -0.000 0.000 0.453 106 F N 0.774 120.719 119.950 -0.008 0.000 2.134 106 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 106 F C 2.313 178.129 175.800 0.027 0.000 1.097 106 F CA 0.520 58.447 58.000 -0.122 0.000 1.264 106 F CB -0.769 38.014 39.000 -0.363 0.000 1.001 106 F HN 0.016 8.316 8.300 -0.000 0.000 0.479 107 I N -0.897 119.830 120.570 0.260 0.000 2.546 107 I HA -0.248 3.921 4.170 -0.001 0.000 0.255 107 I C 2.203 178.417 176.117 0.161 0.000 1.163 107 I CA 0.795 62.207 61.300 0.188 0.000 1.457 107 I CB -0.193 37.920 38.000 0.188 0.000 1.092 107 I HN -0.008 8.202 8.210 -0.000 0.000 0.434 108 S N 0.400 116.201 115.700 0.169 0.000 2.368 108 S HA -0.269 4.200 4.470 -0.001 0.000 0.225 108 S C 1.841 176.538 174.600 0.163 0.000 1.030 108 S CA 1.727 60.017 58.200 0.150 0.000 0.999 108 S CB -0.320 62.966 63.200 0.144 0.000 0.844 108 S HN 0.573 8.883 8.310 -0.000 0.000 0.459 109 E N 1.448 121.758 120.200 0.184 0.000 2.085 109 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 109 E C 2.119 178.828 176.600 0.183 0.000 0.994 109 E CA 1.133 57.647 56.400 0.190 0.000 0.801 109 E CB -0.286 29.549 29.700 0.225 0.000 0.743 109 E HN 0.469 8.829 8.360 -0.000 0.000 0.453 110 A N 1.102 124.017 122.820 0.159 0.000 1.902 110 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 110 A C 2.194 179.862 177.584 0.141 0.000 1.181 110 A CA 1.388 53.496 52.037 0.119 0.000 0.623 110 A CB -0.613 18.423 19.000 0.059 0.000 0.818 110 A HN 0.355 8.505 8.150 -0.000 0.000 0.443 111 I N -0.355 120.295 120.570 0.133 0.000 2.179 111 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 111 I C 2.311 178.501 176.117 0.123 0.000 1.088 111 I CA 1.379 62.755 61.300 0.128 0.000 1.357 111 I CB -0.302 37.781 38.000 0.140 0.000 1.051 111 I HN 0.309 8.519 8.210 -0.000 0.000 0.409 112 I N -0.021 120.656 120.570 0.178 0.000 2.226 112 I HA -0.357 3.812 4.170 -0.001 0.000 0.245 112 I C 2.660 178.904 176.117 0.212 0.000 1.100 112 I CA 1.707 63.152 61.300 0.242 0.000 1.374 112 I CB -0.569 37.609 38.000 0.297 0.000 1.057 112 I HN 0.323 8.533 8.210 -0.000 0.000 0.413 113 H N 0.547 119.686 119.070 0.115 0.000 2.321 113 H HA -0.146 4.410 4.556 -0.001 0.000 0.300 113 H C 2.151 177.528 175.328 0.081 0.000 1.087 113 H CA 2.107 58.220 56.048 0.108 0.000 1.319 113 H CB -0.060 29.742 29.762 0.067 0.000 1.379 113 H HN 0.037 8.317 8.280 -0.000 0.000 0.501 114 V N 0.800 120.772 119.914 0.096 0.000 2.358 114 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 114 V C 2.644 178.689 176.094 -0.083 0.000 1.047 114 V CA 1.763 64.064 62.300 0.001 0.000 1.035 114 V CB -0.550 31.307 31.823 0.055 0.000 0.658 114 V HN 0.438 8.628 8.190 -0.000 0.000 0.452 115 L N -0.492 120.647 121.223 -0.141 0.000 2.056 115 L HA -0.200 4.140 4.340 -0.001 0.000 0.207 115 L C 2.600 179.265 176.870 -0.342 0.000 1.078 115 L CA 2.109 56.753 54.840 -0.326 0.000 0.749 115 L CB -0.902 40.590 42.059 -0.944 0.000 0.901 115 L HN 0.456 8.686 8.230 -0.000 0.000 0.433 116 H N -0.040 118.851 119.070 -0.297 0.000 2.387 116 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 116 H C 2.356 177.643 175.328 -0.068 0.000 1.090 116 H CA 1.864 57.941 56.048 0.048 0.000 1.332 116 H CB 0.167 30.033 29.762 0.173 0.000 1.386 116 H HN 0.133 8.413 8.280 -0.000 0.000 0.516 117 S N -0.189 115.376 115.700 -0.225 0.000 2.387 117 S HA -0.021 4.449 4.470 -0.001 0.000 0.226 117 S C 1.979 176.407 174.600 -0.286 0.000 1.026 117 S CA 1.129 59.154 58.200 -0.291 0.000 0.972 117 S CB 0.032 63.061 63.200 -0.285 0.000 0.814 117 S HN 0.472 8.782 8.310 -0.000 0.000 0.477 118 R N -0.060 120.247 120.500 -0.321 0.000 2.223 118 R HA 0.155 4.494 4.340 -0.001 0.000 0.198 118 R C 0.132 176.013 176.300 -0.698 0.000 0.984 118 R CA 0.607 56.400 56.100 -0.511 0.000 1.018 118 R CB 0.182 30.104 30.300 -0.630 0.000 0.945 118 R HN 0.395 8.665 8.270 -0.000 0.000 0.479 119 H N -0.049 118.959 119.070 -0.102 0.000 2.624 119 H HA 0.182 4.738 4.556 -0.001 0.000 0.233 119 H C -1.936 173.399 175.328 0.012 0.000 1.376 119 H CA -1.672 54.351 56.048 -0.043 0.000 1.137 119 H CB 1.042 30.777 29.762 -0.045 0.000 1.867 119 H HN 0.063 8.343 8.280 -0.000 0.000 0.547 120 P HA -0.109 4.311 4.420 -0.000 0.000 0.216 120 P C 1.742 179.098 177.300 0.093 0.000 1.150 120 P CA 1.208 64.311 63.100 0.004 0.000 0.837 120 P CB 0.045 31.681 31.700 -0.107 0.000 0.786 121 G N -0.567 108.287 108.800 0.090 0.000 2.572 121 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.216 121 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.216 121 G C 1.351 176.340 174.900 0.148 0.000 1.133 121 G CA 0.233 45.393 45.100 0.099 0.000 0.791 121 G HN 0.250 8.540 8.290 -0.000 0.000 0.538 122 N N -0.620 118.206 118.700 0.210 0.000 2.204 122 N HA 0.165 4.905 4.740 -0.001 0.000 0.219 122 N C -0.866 174.858 175.510 0.356 0.000 1.151 122 N CA -0.250 52.957 53.050 0.262 0.000 0.867 122 N CB 0.730 39.357 38.487 0.233 0.000 1.043 122 N HN 0.210 8.590 8.380 -0.000 0.000 0.516 123 F N 0.833 120.854 119.950 0.120 0.000 2.576 123 F HA 0.435 4.961 4.527 -0.001 0.000 0.365 123 F C 0.856 176.734 175.800 0.130 0.000 1.506 123 F CA -0.927 57.151 58.000 0.129 0.000 1.113 123 F CB 0.113 39.208 39.000 0.159 0.000 1.293 123 F HN -0.173 8.127 8.300 -0.000 0.000 0.540 124 G N 0.455 109.288 108.800 0.054 0.000 2.570 124 G HA2 0.363 4.322 3.960 -0.001 0.000 0.276 124 G HA3 0.363 4.322 3.960 -0.001 0.000 0.276 124 G C 1.098 175.922 174.900 -0.127 0.000 1.346 124 G CA 0.023 45.124 45.100 0.001 0.000 1.034 124 G HN 0.491 8.781 8.290 -0.000 0.000 0.512 125 A N -0.684 122.087 122.820 -0.082 0.000 1.908 125 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 125 A C 2.010 179.505 177.584 -0.148 0.000 1.181 125 A CA 2.281 54.250 52.037 -0.114 0.000 0.627 125 A CB -0.495 18.467 19.000 -0.063 0.000 0.818 125 A HN 0.518 8.668 8.150 -0.000 0.000 0.445 126 D N -0.062 120.272 120.400 -0.110 0.000 2.144 126 D HA -0.004 4.635 4.640 -0.001 0.000 0.200 126 D C 2.212 178.428 176.300 -0.140 0.000 0.978 126 D CA 1.435 55.373 54.000 -0.104 0.000 0.833 126 D CB -0.428 40.332 40.800 -0.067 0.000 0.961 126 D HN 0.427 8.797 8.370 -0.000 0.000 0.470 127 A N 0.755 123.476 122.820 -0.165 0.000 1.930 127 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 127 A C 2.137 179.482 177.584 -0.399 0.000 1.175 127 A CA 1.621 53.551 52.037 -0.178 0.000 0.627 127 A CB -0.634 18.324 19.000 -0.070 0.000 0.815 127 A HN 0.233 8.383 8.150 -0.000 0.000 0.443 128 Q N -0.535 118.826 119.800 -0.733 0.000 2.084 128 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 128 Q C 2.040 177.862 176.000 -0.297 0.000 0.978 128 Q CA 1.639 56.945 55.803 -0.828 0.000 0.844 128 Q CB -0.532 27.762 28.738 -0.740 0.000 0.898 128 Q HN 0.564 8.834 8.270 -0.000 0.000 0.426 129 G N 0.262 108.930 108.800 -0.219 0.000 2.418 129 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.217 129 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.217 129 G C 1.443 176.270 174.900 -0.121 0.000 1.158 129 G CA 0.889 45.910 45.100 -0.131 0.000 0.771 129 G HN 0.501 8.791 8.290 -0.000 0.000 0.545 130 A N 0.201 122.941 122.820 -0.134 0.000 1.898 130 A HA 0.035 4.355 4.320 -0.001 0.000 0.216 130 A C 2.317 179.828 177.584 -0.121 0.000 1.181 130 A CA 2.209 54.158 52.037 -0.145 0.000 0.620 130 A CB -0.363 18.559 19.000 -0.129 0.000 0.819 130 A HN 0.387 8.537 8.150 -0.000 0.000 0.442 131 M N 0.573 120.157 119.600 -0.027 0.000 2.117 131 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 131 M C 1.680 178.004 176.300 0.040 0.000 1.065 131 M CA 2.178 57.522 55.300 0.072 0.000 1.114 131 M CB -0.842 31.944 32.600 0.310 0.000 1.361 131 M HN 0.513 8.803 8.290 -0.000 0.000 0.408 132 N N -0.048 118.666 118.700 0.023 0.000 2.104 132 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 132 N C 1.718 177.219 175.510 -0.015 0.000 1.024 132 N CA 1.791 54.854 53.050 0.022 0.000 0.853 132 N CB -0.180 38.311 38.487 0.008 0.000 1.008 132 N HN 0.465 8.845 8.380 -0.000 0.000 0.424 133 K N -0.437 119.922 120.400 -0.069 0.000 2.057 133 K HA -0.028 4.292 4.320 -0.001 0.000 0.207 133 K C 1.889 178.420 176.600 -0.114 0.000 1.049 133 K CA 1.174 57.400 56.287 -0.101 0.000 0.931 133 K CB -0.262 32.141 32.500 -0.162 0.000 0.714 133 K HN 0.277 8.527 8.250 -0.000 0.000 0.440 134 A N 0.971 123.690 122.820 -0.168 0.000 1.902 134 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 134 A C 2.037 179.643 177.584 0.037 0.000 1.181 134 A CA 1.322 53.278 52.037 -0.134 0.000 0.623 134 A CB -0.559 18.339 19.000 -0.170 0.000 0.818 134 A HN 0.291 8.441 8.150 -0.000 0.000 0.443 135 L N -0.969 120.276 121.223 0.037 0.000 2.156 135 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 135 L C 2.531 179.491 176.870 0.150 0.000 1.095 135 L CA 1.109 56.010 54.840 0.103 0.000 0.770 135 L CB -0.507 41.600 42.059 0.080 0.000 0.914 135 L HN 0.469 8.699 8.230 -0.000 0.000 0.439 136 E N 0.132 120.378 120.200 0.077 0.000 2.072 136 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 136 E C 2.102 178.735 176.600 0.055 0.000 0.985 136 E CA 1.039 57.469 56.400 0.050 0.000 0.801 136 E CB -0.105 29.604 29.700 0.014 0.000 0.750 136 E HN 0.252 8.612 8.360 -0.000 0.000 0.452 137 L N 0.746 122.015 121.223 0.077 0.000 2.017 137 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 137 L C 2.137 179.102 176.870 0.158 0.000 1.073 137 L CA 1.565 56.474 54.840 0.115 0.000 0.745 137 L CB -0.633 41.519 42.059 0.154 0.000 0.894 137 L HN 0.068 8.298 8.230 -0.000 0.000 0.432 138 F N 0.512 120.472 119.950 0.017 0.000 2.095 138 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 138 F C 2.557 178.295 175.800 -0.103 0.000 1.104 138 F CA 1.837 59.785 58.000 -0.087 0.000 1.232 138 F CB -0.355 38.583 39.000 -0.104 0.000 0.987 138 F HN 0.021 8.321 8.300 -0.000 0.000 0.475 139 R N 0.413 120.842 120.500 -0.118 0.000 2.081 139 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 139 R C 2.392 178.549 176.300 -0.240 0.000 1.131 139 R CA 1.771 57.726 56.100 -0.242 0.000 0.960 139 R CB -0.577 29.684 30.300 -0.066 0.000 0.856 139 R HN 0.351 8.621 8.270 -0.000 0.000 0.436 140 K N 0.874 121.199 120.400 -0.124 0.000 2.057 140 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 140 K C 1.253 177.781 176.600 -0.120 0.000 1.049 140 K CA 1.953 58.181 56.287 -0.099 0.000 0.931 140 K CB 0.033 32.509 32.500 -0.039 0.000 0.714 140 K HN -0.026 8.224 8.250 -0.000 0.000 0.440 141 D N 0.788 121.118 120.400 -0.116 0.000 2.144 141 D HA -0.093 4.546 4.640 -0.001 0.000 0.200 141 D C 1.896 178.075 176.300 -0.201 0.000 0.978 141 D CA 0.786 54.730 54.000 -0.092 0.000 0.833 141 D CB 0.036 40.859 40.800 0.038 0.000 0.961 141 D HN 0.233 8.603 8.370 -0.000 0.000 0.470 142 I N 0.786 121.113 120.570 -0.405 0.000 2.315 142 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 142 I C 2.236 178.072 176.117 -0.468 0.000 1.117 142 I CA 0.612 61.615 61.300 -0.496 0.000 1.404 142 I CB -0.324 37.195 38.000 -0.802 0.000 1.071 142 I HN -0.086 8.124 8.210 -0.000 0.000 0.419 143 A N 0.865 123.439 122.820 -0.409 0.000 1.908 143 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 143 A C 2.525 180.057 177.584 -0.087 0.000 1.181 143 A CA 1.928 53.799 52.037 -0.276 0.000 0.627 143 A CB -0.665 18.220 19.000 -0.192 0.000 0.818 143 A HN 0.447 8.597 8.150 -0.000 0.000 0.445 144 A N -0.658 122.117 122.820 -0.076 0.000 1.930 144 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 144 A C 2.112 179.712 177.584 0.026 0.000 1.175 144 A CA 1.606 53.633 52.037 -0.016 0.000 0.627 144 A CB -0.300 18.688 19.000 -0.019 0.000 0.815 144 A HN 0.369 8.519 8.150 -0.000 0.000 0.443 145 K N -1.188 119.225 120.400 0.022 0.000 2.103 145 K HA -0.087 4.233 4.320 -0.001 0.000 0.204 145 K C 1.787 178.500 176.600 0.189 0.000 1.052 145 K CA 0.976 57.310 56.287 0.079 0.000 0.945 145 K CB -0.461 32.075 32.500 0.061 0.000 0.722 145 K HN 0.565 8.815 8.250 -0.000 0.000 0.443 146 Y N 1.809 122.115 120.300 0.010 0.000 2.128 146 Y HA -0.249 4.300 4.550 -0.002 0.000 0.284 146 Y C 2.498 178.436 175.900 0.062 0.000 1.154 146 Y CA 1.314 59.456 58.100 0.071 0.000 1.149 146 Y CB -0.599 37.930 38.460 0.115 0.000 0.976 146 Y HN -0.012 8.268 8.280 -0.000 0.000 0.505 147 K N 0.818 121.331 120.400 0.188 0.000 2.057 147 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 147 K C 1.796 178.436 176.600 0.066 0.000 1.049 147 K CA 1.837 58.179 56.287 0.092 0.000 0.931 147 K CB -0.315 32.215 32.500 0.050 0.000 0.714 147 K HN 0.372 8.622 8.250 -0.000 0.000 0.440 148 E N -0.147 120.093 120.200 0.065 0.000 2.153 148 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 148 E C 1.752 178.375 176.600 0.039 0.000 0.988 148 E CA 1.142 57.568 56.400 0.043 0.000 0.811 148 E CB -0.067 29.657 29.700 0.040 0.000 0.746 148 E HN 0.270 8.630 8.360 -0.000 0.000 0.466 149 L N -0.860 120.393 121.223 0.051 0.000 2.492 149 L HA 0.095 4.434 4.340 -0.001 0.000 0.223 149 L C 1.395 178.276 176.870 0.018 0.000 1.132 149 L CA 0.521 55.376 54.840 0.025 0.000 0.850 149 L CB 0.164 42.230 42.059 0.011 0.000 0.966 149 L HN 0.326 8.556 8.230 -0.000 0.000 0.454 150 G N -1.427 107.398 108.800 0.040 0.000 2.148 150 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.203 150 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.203 150 G C 0.255 175.197 174.900 0.071 0.000 0.993 150 G CA 0.208 45.329 45.100 0.036 0.000 0.661 150 G HN 0.270 8.560 8.290 -0.000 0.000 0.518 151 Y N -0.144 120.101 120.300 -0.091 0.000 2.569 151 Y HA 0.357 4.909 4.550 0.002 0.000 0.278 151 Y C 1.757 177.625 175.900 -0.053 0.000 1.130 151 Y CA 1.564 59.584 58.100 -0.134 0.000 1.280 151 Y CB 0.185 38.450 38.460 -0.325 0.000 1.379 151 Y HN 0.210 8.490 8.280 -0.000 0.000 0.508 152 Q N 1.544 121.378 119.800 0.057 0.000 2.405 152 Q HA -0.152 4.187 4.340 -0.001 0.000 0.265 152 Q C -0.078 175.821 176.000 -0.169 0.000 1.096 152 Q CA 0.848 56.678 55.803 0.045 0.000 0.982 152 Q CB -1.683 27.049 28.738 -0.012 0.000 1.426 152 Q HN 0.688 8.958 8.270 -0.000 0.000 0.527 153 G N 0.000 108.419 108.800 -0.634 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.616 45.100 -0.806 0.000 0.502 153 G HN 0.000 8.290 8.290 -0.000 0.000 0.925