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 3jzz_1_A DATA FIRST_RESID 25 DATA SEQUENCE DPFTVRTRVS EGLVLAEPAK LMISTDGSAS TADLTRATTT WNQQSNNLGA DATA SEQUENCE SSKYVTSVLM DAGNTGVITI TYVADQVGLP TAGNTLILSP YINDGNTRTA DATA SEQUENCE LATAVAAGTR GTIDWAcTSA SNATATAQGF TGMAAGSVPQ EFAPAQcR 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 25 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 25 D C 0.000 176.283 176.300 -0.028 0.000 2.045 25 D CA 0.000 53.971 54.000 -0.048 0.000 0.868 25 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 26 P HA -0.024 4.396 4.420 -0.000 0.000 0.219 26 P C 1.349 178.731 177.300 0.136 0.000 1.146 26 P CA 0.853 64.055 63.100 0.169 0.000 0.808 26 P CB 0.045 31.717 31.700 -0.048 0.000 0.779 27 F N -0.887 119.113 119.950 0.084 0.000 2.259 27 F HA -0.052 4.690 4.527 0.359 0.000 0.298 27 F C 2.284 178.089 175.800 0.009 0.000 1.088 27 F CA 0.982 59.006 58.000 0.040 0.000 1.358 27 F CB -1.969 37.042 39.000 0.018 0.000 1.040 27 F HN -0.109 8.191 8.300 -0.000 0.000 0.505 28 T N -0.013 114.631 114.554 0.150 0.000 2.777 28 T HA -0.111 4.458 4.350 0.365 0.000 0.266 28 T C 2.361 177.040 174.700 -0.035 0.000 1.040 28 T CA 1.292 63.412 62.100 0.035 0.000 1.141 28 T CB -0.563 68.302 68.868 -0.005 0.000 0.868 28 T HN 0.029 8.269 8.240 -0.000 0.000 0.444 29 V N 1.557 121.440 119.914 -0.051 0.000 2.287 29 V HA -0.223 4.116 4.120 0.365 0.000 0.248 29 V C 2.609 178.651 176.094 -0.088 0.000 1.053 29 V CA 1.717 63.919 62.300 -0.163 0.000 1.027 29 V CB -0.586 31.020 31.823 -0.363 0.000 0.646 29 V HN 0.388 8.578 8.190 -0.000 0.000 0.447 30 R N -0.639 119.898 120.500 0.062 0.000 2.127 30 R HA -0.155 4.404 4.340 0.365 0.000 0.238 30 R C 2.447 178.745 176.300 -0.003 0.000 1.134 30 R CA 1.856 57.990 56.100 0.057 0.000 0.975 30 R CB -0.564 29.818 30.300 0.136 0.000 0.865 30 R HN 0.459 8.729 8.270 -0.000 0.000 0.447 31 T N 0.169 114.720 114.554 -0.006 0.000 2.857 31 T HA -0.026 4.543 4.350 0.365 0.000 0.266 31 T C 1.720 176.380 174.700 -0.068 0.000 1.048 31 T CA 0.930 63.014 62.100 -0.027 0.000 1.139 31 T CB 0.073 68.928 68.868 -0.021 0.000 0.874 31 T HN 0.252 8.492 8.240 -0.000 0.000 0.455 32 R N 0.379 120.798 120.500 -0.135 0.000 2.073 32 R HA 0.027 4.587 4.340 0.365 0.000 0.229 32 R C 2.442 178.683 176.300 -0.099 0.000 1.120 32 R CA 0.856 56.834 56.100 -0.202 0.000 0.967 32 R CB -0.695 29.376 30.300 -0.381 0.000 0.862 32 R HN 0.261 8.531 8.270 -0.000 0.000 0.436 33 V N 0.839 120.630 119.914 -0.205 0.000 2.324 33 V HA -0.268 4.072 4.120 0.365 0.000 0.250 33 V C 2.225 178.334 176.094 0.025 0.000 1.060 33 V CA 1.993 64.115 62.300 -0.298 0.000 1.042 33 V CB -0.428 31.168 31.823 -0.378 0.000 0.650 33 V HN 0.280 8.470 8.190 -0.000 0.000 0.450 34 S N -1.030 114.674 115.700 0.006 0.000 2.371 34 S HA -0.182 4.507 4.470 0.365 0.000 0.224 34 S C 2.034 176.668 174.600 0.056 0.000 1.029 34 S CA 1.414 59.636 58.200 0.037 0.000 0.978 34 S CB -0.189 63.018 63.200 0.012 0.000 0.833 34 S HN 0.778 9.088 8.310 -0.000 0.000 0.466 35 E N 0.883 121.109 120.200 0.044 0.000 2.085 35 E HA -0.144 4.425 4.350 0.365 0.000 0.194 35 E C 2.088 178.752 176.600 0.108 0.000 0.994 35 E CA 1.287 57.721 56.400 0.057 0.000 0.801 35 E CB -0.470 29.247 29.700 0.029 0.000 0.743 35 E HN 0.498 8.858 8.360 -0.000 0.000 0.453 36 G N 1.325 110.243 108.800 0.197 0.000 2.408 36 G HA2 -0.222 3.958 3.960 0.365 0.000 0.217 36 G HA3 -0.222 3.958 3.960 0.365 0.000 0.217 36 G C 1.601 176.572 174.900 0.120 0.000 1.150 36 G CA 0.423 45.655 45.100 0.219 0.000 0.776 36 G HN 0.255 8.545 8.290 -0.000 0.000 0.542 37 L N 0.556 121.874 121.223 0.159 0.000 2.079 37 L HA -0.130 4.429 4.340 0.365 0.000 0.210 37 L C 2.969 179.842 176.870 0.005 0.000 1.081 37 L CA 0.780 55.665 54.840 0.075 0.000 0.752 37 L CB -0.228 41.876 42.059 0.073 0.000 0.896 37 L HN 0.128 8.358 8.230 -0.000 0.000 0.433 38 V N 0.143 120.069 119.914 0.020 0.000 2.469 38 V HA -0.315 4.024 4.120 0.365 0.000 0.251 38 V C 2.309 178.402 176.094 -0.001 0.000 1.064 38 V CA 1.457 63.757 62.300 0.000 0.000 1.066 38 V CB -0.464 31.369 31.823 0.017 0.000 0.667 38 V HN 0.426 8.616 8.190 -0.000 0.000 0.461 39 L N 0.051 121.285 121.223 0.019 0.000 2.362 39 L HA -0.050 4.510 4.340 0.365 0.000 0.219 39 L C 2.444 179.342 176.870 0.046 0.000 1.134 39 L CA 1.135 56.003 54.840 0.048 0.000 0.807 39 L CB -0.630 41.461 42.059 0.053 0.000 0.927 39 L HN 0.375 8.605 8.230 -0.000 0.000 0.447 40 A N -0.922 121.868 122.820 -0.049 0.000 2.178 40 A HA -0.042 4.498 4.320 0.365 0.000 0.211 40 A C 2.057 179.474 177.584 -0.279 0.000 1.157 40 A CA 0.300 52.236 52.037 -0.168 0.000 0.780 40 A CB -0.085 18.789 19.000 -0.210 0.000 0.828 40 A HN 0.222 8.372 8.150 -0.000 0.000 0.476 41 E N 0.364 120.452 120.200 -0.187 0.000 2.070 41 E HA -0.167 4.402 4.350 0.365 0.000 0.197 41 E C -0.569 175.902 176.600 -0.215 0.000 1.004 41 E CA 1.723 57.996 56.400 -0.211 0.000 0.805 41 E CB -1.423 28.208 29.700 -0.115 0.000 0.744 41 E HN 0.456 8.816 8.360 -0.000 0.000 0.451 42 P HA -0.053 4.367 4.420 -0.000 0.000 0.221 42 P C 1.106 178.216 177.300 -0.316 0.000 1.150 42 P CA 1.686 64.741 63.100 -0.074 0.000 0.800 42 P CB -0.039 31.763 31.700 0.170 0.000 0.787 43 A N 0.134 122.486 122.820 -0.781 0.000 1.898 43 A HA -0.187 4.352 4.320 0.365 0.000 0.216 43 A C 2.081 179.316 177.584 -0.582 0.000 1.181 43 A CA 1.571 52.907 52.037 -1.169 0.000 0.620 43 A CB -0.943 17.073 19.000 -1.639 0.000 0.819 43 A HN 0.112 8.262 8.150 -0.000 0.000 0.442 44 K N -0.201 119.858 120.400 -0.568 0.000 2.026 44 K HA -0.055 4.485 4.320 0.365 0.000 0.208 44 K C 1.828 178.372 176.600 -0.092 0.000 1.048 44 K CA 1.470 57.435 56.287 -0.536 0.000 0.929 44 K CB -0.417 31.470 32.500 -1.021 0.000 0.713 44 K HN 0.453 8.703 8.250 -0.000 0.000 0.439 45 L N 0.676 121.823 121.223 -0.127 0.000 2.046 45 L HA -0.166 4.393 4.340 0.365 0.000 0.208 45 L C 2.712 179.592 176.870 0.017 0.000 1.077 45 L CA 1.100 55.931 54.840 -0.015 0.000 0.747 45 L CB -0.362 41.684 42.059 -0.021 0.000 0.896 45 L HN 0.308 8.538 8.230 -0.000 0.000 0.432 46 M N -0.054 119.532 119.600 -0.023 0.000 2.117 46 M HA -0.230 4.469 4.480 0.365 0.000 0.262 46 M C 2.256 178.581 176.300 0.042 0.000 1.065 46 M CA 1.885 57.198 55.300 0.022 0.000 1.114 46 M CB -0.069 32.549 32.600 0.030 0.000 1.361 46 M HN 0.160 8.450 8.290 -0.000 0.000 0.408 47 I N 0.127 120.728 120.570 0.052 0.000 2.394 47 I HA -0.260 4.129 4.170 0.365 0.000 0.251 47 I C 2.417 178.595 176.117 0.101 0.000 1.136 47 I CA 1.518 62.878 61.300 0.099 0.000 1.425 47 I CB -0.178 37.950 38.000 0.213 0.000 1.079 47 I HN 0.467 8.677 8.210 -0.000 0.000 0.425 48 S N -0.997 114.783 115.700 0.133 0.000 2.439 48 S HA -0.087 4.602 4.470 0.365 0.000 0.224 48 S C 1.960 176.601 174.600 0.067 0.000 1.029 48 S CA 0.893 59.161 58.200 0.113 0.000 0.946 48 S CB -0.622 62.680 63.200 0.169 0.000 0.797 48 S HN 0.519 8.829 8.310 -0.000 0.000 0.504 49 T N -1.277 113.314 114.554 0.061 0.000 3.010 49 T HA 0.177 4.746 4.350 0.365 0.000 0.252 49 T C 0.976 175.700 174.700 0.039 0.000 1.047 49 T CA 0.854 62.982 62.100 0.046 0.000 1.140 49 T CB -0.148 68.746 68.868 0.044 0.000 0.885 49 T HN 0.252 8.492 8.240 -0.000 0.000 0.464 50 D N 0.356 120.781 120.400 0.042 0.000 2.502 50 D HA 0.254 5.114 4.640 0.365 0.000 0.232 50 D C 1.559 177.880 176.300 0.035 0.000 1.137 50 D CA 0.313 54.336 54.000 0.038 0.000 0.827 50 D CB 0.457 41.284 40.800 0.045 0.000 1.141 50 D HN 0.537 8.907 8.370 -0.000 0.000 0.517 51 G N 0.650 109.471 108.800 0.036 0.000 3.575 51 G HA2 0.114 4.294 3.960 0.365 0.000 0.273 51 G HA3 0.114 4.294 3.960 0.365 0.000 0.273 51 G C 0.989 175.894 174.900 0.009 0.000 1.053 51 G CA 0.169 45.285 45.100 0.027 0.000 0.803 51 G HN 0.186 8.476 8.290 -0.000 0.000 0.528 52 S N -1.601 114.102 115.700 0.005 0.000 2.649 52 S HA 0.399 5.088 4.470 0.365 0.000 0.246 52 S C 2.120 176.714 174.600 -0.010 0.000 1.057 52 S CA 0.914 59.106 58.200 -0.014 0.000 1.051 52 S CB 0.461 63.649 63.200 -0.020 0.000 1.018 52 S HN 0.309 8.619 8.310 -0.000 0.000 0.569 53 A N 2.105 124.926 122.820 0.001 0.000 1.969 53 A HA 0.399 4.939 4.320 0.365 0.000 0.218 53 A C 1.305 178.888 177.584 -0.002 0.000 1.169 53 A CA 1.184 53.222 52.037 0.002 0.000 0.635 53 A CB -0.459 18.546 19.000 0.008 0.000 0.810 53 A HN 1.203 9.353 8.150 -0.000 0.000 0.445 54 S N -4.835 110.863 115.700 -0.002 0.000 2.611 54 S HA 0.369 5.058 4.470 0.365 0.000 0.268 54 S C 0.462 175.059 174.600 -0.005 0.000 1.156 54 S CA 0.250 58.448 58.200 -0.004 0.000 0.817 54 S CB 0.511 63.711 63.200 0.000 0.000 1.122 54 S HN 0.086 8.396 8.310 -0.000 0.000 0.466 55 T N 1.628 116.178 114.554 -0.007 0.000 2.746 55 T HA -0.021 4.548 4.350 0.365 0.000 0.267 55 T C 2.168 176.868 174.700 -0.001 0.000 1.039 55 T CA 1.933 64.029 62.100 -0.008 0.000 1.142 55 T CB -0.933 67.930 68.868 -0.008 0.000 0.866 55 T HN 0.955 9.195 8.240 -0.000 0.000 0.444 56 A N 1.945 124.766 122.820 0.002 0.000 1.933 56 A HA -0.150 4.389 4.320 0.365 0.000 0.218 56 A C 2.124 179.715 177.584 0.011 0.000 1.175 56 A CA 1.592 53.633 52.037 0.007 0.000 0.628 56 A CB -0.556 18.448 19.000 0.007 0.000 0.814 56 A HN 0.361 8.511 8.150 -0.000 0.000 0.444 57 D N -0.467 119.940 120.400 0.011 0.000 2.144 57 D HA -0.113 4.746 4.640 0.365 0.000 0.200 57 D C 1.828 178.140 176.300 0.020 0.000 0.978 57 D CA 1.124 55.134 54.000 0.017 0.000 0.833 57 D CB -0.265 40.544 40.800 0.015 0.000 0.961 57 D HN 0.360 8.730 8.370 -0.000 0.000 0.470 58 L N 0.991 122.220 121.223 0.011 0.000 2.056 58 L HA -0.098 4.462 4.340 0.365 0.000 0.207 58 L C 2.180 179.062 176.870 0.020 0.000 1.078 58 L CA 1.727 56.573 54.840 0.010 0.000 0.749 58 L CB -0.976 41.078 42.059 -0.008 0.000 0.901 58 L HN -0.098 8.132 8.230 -0.000 0.000 0.433 59 T N -0.686 113.878 114.554 0.017 0.000 2.788 59 T HA -0.198 4.372 4.350 0.365 0.000 0.268 59 T C 1.977 176.698 174.700 0.035 0.000 1.044 59 T CA 1.508 63.622 62.100 0.023 0.000 1.139 59 T CB -0.187 68.691 68.868 0.016 0.000 0.867 59 T HN 0.244 8.484 8.240 -0.000 0.000 0.454 60 R N 1.760 122.281 120.500 0.034 0.000 2.081 60 R HA 0.074 4.633 4.340 0.365 0.000 0.235 60 R C 2.333 178.670 176.300 0.061 0.000 1.131 60 R CA 1.772 57.897 56.100 0.040 0.000 0.960 60 R CB -0.892 29.428 30.300 0.034 0.000 0.856 60 R HN 0.318 8.588 8.270 -0.000 0.000 0.436 61 A N -0.800 122.059 122.820 0.065 0.000 1.930 61 A HA -0.097 4.442 4.320 0.365 0.000 0.217 61 A C 2.203 179.866 177.584 0.133 0.000 1.175 61 A CA 1.920 54.014 52.037 0.096 0.000 0.627 61 A CB -0.972 18.073 19.000 0.075 0.000 0.815 61 A HN 0.476 8.626 8.150 -0.000 0.000 0.443 62 T N -0.124 114.489 114.554 0.099 0.000 2.708 62 T HA -0.130 4.439 4.350 0.365 0.000 0.266 62 T C 2.042 176.821 174.700 0.132 0.000 1.037 62 T CA 2.038 64.207 62.100 0.114 0.000 1.146 62 T CB -0.581 68.328 68.868 0.068 0.000 0.865 62 T HN 0.549 8.789 8.240 -0.000 0.000 0.435 63 T N 1.741 116.348 114.554 0.090 0.000 2.746 63 T HA -0.112 4.457 4.350 0.365 0.000 0.267 63 T C 2.282 177.025 174.700 0.072 0.000 1.039 63 T CA 1.693 63.834 62.100 0.068 0.000 1.142 63 T CB -0.648 68.246 68.868 0.044 0.000 0.866 63 T HN 0.406 8.646 8.240 -0.000 0.000 0.444 64 T N 0.924 115.532 114.554 0.090 0.000 2.770 64 T HA -0.080 4.490 4.350 0.365 0.000 0.263 64 T C 1.550 176.300 174.700 0.084 0.000 1.039 64 T CA 0.785 62.929 62.100 0.073 0.000 1.142 64 T CB -0.308 68.611 68.868 0.085 0.000 0.868 64 T HN 0.511 8.751 8.240 -0.000 0.000 0.435 65 W N 2.588 123.889 121.300 0.001 0.000 2.354 65 W HA -0.118 4.760 4.660 0.362 0.000 0.315 65 W C 1.684 178.199 176.519 -0.008 0.000 1.206 65 W CA 1.228 58.571 57.345 -0.003 0.000 1.290 65 W CB -0.654 28.806 29.460 0.001 0.000 1.152 65 W HN 0.355 8.535 8.180 -0.000 0.000 0.489 66 N N 0.235 119.020 118.700 0.143 0.000 2.309 66 N HA -0.254 4.706 4.740 0.365 0.000 0.182 66 N C 1.935 177.401 175.510 -0.074 0.000 1.018 66 N CA 1.420 54.504 53.050 0.058 0.000 0.876 66 N CB -0.347 38.211 38.487 0.118 0.000 0.972 66 N HN 0.417 8.797 8.380 -0.000 0.000 0.434 67 Q N 1.002 120.755 119.800 -0.077 0.000 2.369 67 Q HA -0.061 4.498 4.340 0.365 0.000 0.206 67 Q C 0.162 176.075 176.000 -0.145 0.000 0.963 67 Q CA 0.484 56.237 55.803 -0.085 0.000 0.894 67 Q CB -0.034 28.672 28.738 -0.053 0.000 0.965 67 Q HN 0.391 8.661 8.270 -0.000 0.000 0.475 68 Q N 1.202 120.850 119.800 -0.253 0.000 2.474 68 Q HA 0.035 4.594 4.340 0.365 0.000 0.256 68 Q C -0.096 175.757 176.000 -0.245 0.000 1.048 68 Q CA 0.523 56.145 55.803 -0.303 0.000 0.922 68 Q CB 0.626 29.039 28.738 -0.542 0.000 1.288 68 Q HN 0.363 8.633 8.270 -0.000 0.000 0.484 69 S N 1.565 117.146 115.700 -0.197 0.000 3.628 69 S HA -0.239 4.450 4.470 0.365 0.000 0.373 69 S C -0.620 173.913 174.600 -0.111 0.000 0.968 69 S CA 0.799 58.909 58.200 -0.150 0.000 1.215 69 S CB -1.935 61.162 63.200 -0.172 0.000 0.912 69 S HN 0.950 9.260 8.310 -0.000 0.000 0.495 70 N N 1.304 119.949 118.700 -0.092 0.000 2.727 70 N HA -0.215 4.744 4.740 0.365 0.000 0.249 70 N C -0.065 175.407 175.510 -0.062 0.000 1.048 70 N CA 0.654 53.663 53.050 -0.067 0.000 0.714 70 N CB -1.256 37.199 38.487 -0.055 0.000 0.959 70 N HN 0.801 9.181 8.380 -0.000 0.000 0.544 71 N N -2.002 116.653 118.700 -0.076 0.000 2.782 71 N HA -0.207 4.752 4.740 0.365 0.000 0.251 71 N C -0.041 175.438 175.510 -0.052 0.000 1.101 71 N CA 1.262 54.276 53.050 -0.060 0.000 0.764 71 N CB -1.101 37.365 38.487 -0.034 0.000 1.122 71 N HN 0.541 8.921 8.380 -0.000 0.000 0.561 72 L N -1.219 119.958 121.223 -0.075 0.000 2.766 72 L HA 0.231 4.790 4.340 0.365 0.000 0.242 72 L C 1.830 178.660 176.870 -0.067 0.000 1.136 72 L CA 0.650 55.459 54.840 -0.052 0.000 0.933 72 L CB 0.252 42.282 42.059 -0.048 0.000 1.241 72 L HN 0.357 8.587 8.230 -0.000 0.000 0.522 73 G N 1.287 109.972 108.800 -0.191 0.000 4.039 73 G HA2 -0.322 3.858 3.960 0.365 0.000 0.220 73 G HA3 -0.322 3.858 3.960 0.365 0.000 0.220 73 G C 0.269 174.897 174.900 -0.453 0.000 1.391 73 G CA 0.206 45.052 45.100 -0.423 0.000 0.920 73 G HN 0.668 8.958 8.290 -0.000 0.000 0.599 74 A N -0.954 121.792 122.820 -0.124 0.000 2.566 74 A HA 0.955 5.494 4.320 0.365 0.000 0.297 74 A C -0.256 177.308 177.584 -0.035 0.000 1.059 74 A CA 0.982 52.974 52.037 -0.075 0.000 0.691 74 A CB 1.302 20.341 19.000 0.065 0.000 1.282 74 A HN 2.266 10.416 8.150 -0.000 0.000 0.401 75 S N 0.121 115.794 115.700 -0.046 0.000 2.596 75 S HA 0.961 5.650 4.470 0.365 0.000 0.270 75 S C -0.393 174.186 174.600 -0.035 0.000 1.155 75 S CA 0.150 58.325 58.200 -0.041 0.000 0.827 75 S CB 1.415 64.584 63.200 -0.051 0.000 1.130 75 S HN 2.528 10.838 8.310 -0.000 0.000 0.467 76 S N 0.208 115.886 115.700 -0.036 0.000 2.703 76 S HA 0.476 5.165 4.470 0.365 0.000 0.273 76 S C 0.446 174.985 174.600 -0.102 0.000 1.178 76 S CA -0.503 57.670 58.200 -0.046 0.000 0.838 76 S CB 0.981 64.187 63.200 0.010 0.000 1.178 76 S HN 0.940 9.250 8.310 -0.000 0.000 0.494 77 K N -0.537 119.731 120.400 -0.219 0.000 2.152 77 K HA -0.095 4.444 4.320 0.365 0.000 0.206 77 K C 0.762 177.097 176.600 -0.442 0.000 1.048 77 K CA 1.828 57.861 56.287 -0.424 0.000 0.933 77 K CB -0.354 31.717 32.500 -0.715 0.000 0.721 77 K HN 0.676 8.926 8.250 -0.000 0.000 0.447 78 Y N -0.794 119.529 120.300 0.037 0.000 2.442 78 Y HA 0.207 4.978 4.550 0.367 0.000 0.250 78 Y C 0.006 175.967 175.900 0.102 0.000 1.113 78 Y CA -0.407 57.742 58.100 0.081 0.000 1.273 78 Y CB 1.013 39.538 38.460 0.107 0.000 1.138 78 Y HN -0.270 8.010 8.280 -0.000 0.000 0.522 79 V N 0.278 120.259 119.914 0.111 0.000 2.444 79 V HA 0.169 4.508 4.120 0.365 0.000 0.294 79 V C 0.662 176.728 176.094 -0.047 0.000 1.022 79 V CA -0.272 62.007 62.300 -0.035 0.000 0.850 79 V CB 1.611 33.371 31.823 -0.106 0.000 0.992 79 V HN 0.181 8.371 8.190 -0.000 0.000 0.426 80 T N 2.604 117.127 114.554 -0.052 0.000 2.770 80 T HA 0.003 4.572 4.350 0.365 0.000 0.263 80 T C 0.660 175.335 174.700 -0.042 0.000 1.039 80 T CA 1.534 63.614 62.100 -0.034 0.000 1.142 80 T CB 0.053 68.913 68.868 -0.014 0.000 0.868 80 T HN 0.855 9.095 8.240 -0.000 0.000 0.435 81 S N -0.675 114.991 115.700 -0.057 0.000 2.567 81 S HA 0.573 5.263 4.470 0.365 0.000 0.270 81 S C -1.630 172.960 174.600 -0.017 0.000 1.152 81 S CA -1.017 57.168 58.200 -0.025 0.000 0.835 81 S CB 2.013 65.210 63.200 -0.005 0.000 1.115 81 S HN -0.034 8.276 8.310 -0.000 0.000 0.459 82 V N 2.218 122.177 119.914 0.075 0.000 2.398 82 V HA 0.538 4.878 4.120 0.365 0.000 0.282 82 V C -0.992 175.289 176.094 0.311 0.000 1.014 82 V CA -0.295 62.094 62.300 0.148 0.000 0.838 82 V CB 0.808 32.771 31.823 0.233 0.000 1.018 82 V HN 0.853 9.043 8.190 -0.000 0.000 0.432 83 L N 4.723 126.050 121.223 0.175 0.000 2.381 83 L HA 0.643 5.202 4.340 0.365 0.000 0.268 83 L C -0.285 176.651 176.870 0.110 0.000 0.997 83 L CA -0.579 54.381 54.840 0.200 0.000 0.818 83 L CB 2.519 44.649 42.059 0.119 0.000 1.310 83 L HN 0.484 8.714 8.230 -0.000 0.000 0.416 84 M N 1.884 121.568 119.600 0.140 0.000 2.249 84 M HA 0.175 4.874 4.480 0.365 0.000 0.351 84 M C 0.073 176.409 176.300 0.060 0.000 1.180 84 M CA -0.359 54.976 55.300 0.058 0.000 1.127 84 M CB 0.866 33.495 32.600 0.048 0.000 1.546 84 M HN 0.512 8.802 8.290 -0.000 0.000 0.461 85 D N 1.890 122.312 120.400 0.036 0.000 2.586 85 D HA -0.044 4.816 4.640 0.365 0.000 0.234 85 D C 0.638 176.957 176.300 0.031 0.000 1.132 85 D CA 0.163 54.180 54.000 0.028 0.000 0.860 85 D CB 1.000 41.807 40.800 0.012 0.000 1.159 85 D HN 0.782 9.152 8.370 -0.000 0.000 0.490 86 A N 3.564 126.402 122.820 0.031 0.000 2.125 86 A HA -0.024 4.515 4.320 0.365 0.000 0.219 86 A C 1.849 179.446 177.584 0.020 0.000 1.156 86 A CA 1.344 53.398 52.037 0.029 0.000 0.671 86 A CB -0.086 18.930 19.000 0.026 0.000 0.794 86 A HN 0.648 8.798 8.150 -0.000 0.000 0.459 87 G N -1.054 107.754 108.800 0.013 0.000 3.233 87 G HA2 0.280 4.459 3.960 0.365 0.000 0.227 87 G HA3 0.280 4.459 3.960 0.365 0.000 0.227 87 G C 0.312 175.213 174.900 0.002 0.000 1.175 87 G CA 0.256 45.360 45.100 0.006 0.000 0.781 87 G HN 0.622 8.912 8.290 -0.000 0.000 0.542 88 N N -0.790 117.914 118.700 0.007 0.000 2.776 88 N HA -0.233 4.726 4.740 0.365 0.000 0.250 88 N C 1.379 176.879 175.510 -0.016 0.000 1.112 88 N CA 0.880 53.931 53.050 0.003 0.000 0.733 88 N CB -1.585 36.904 38.487 0.003 0.000 1.097 88 N HN 0.421 8.801 8.380 -0.000 0.000 0.558 89 T N -3.947 110.593 114.554 -0.023 0.000 3.088 89 T HA 0.303 4.873 4.350 0.365 0.000 0.259 89 T C 1.755 176.413 174.700 -0.070 0.000 1.122 89 T CA 0.886 62.954 62.100 -0.053 0.000 1.095 89 T CB 0.283 69.117 68.868 -0.057 0.000 0.930 89 T HN 0.887 9.127 8.240 -0.000 0.000 0.508 90 G N 0.751 109.532 108.800 -0.032 0.000 2.184 90 G HA2 -0.248 3.931 3.960 0.365 0.000 0.264 90 G HA3 -0.248 3.931 3.960 0.365 0.000 0.264 90 G C 0.110 175.030 174.900 0.034 0.000 0.975 90 G CA 0.029 45.122 45.100 -0.013 0.000 0.642 90 G HN 0.713 9.003 8.290 -0.000 0.000 0.536 91 V N 1.729 121.648 119.914 0.009 0.000 2.521 91 V HA 0.412 4.752 4.120 0.365 0.000 0.286 91 V C 0.950 177.081 176.094 0.062 0.000 1.034 91 V CA 0.161 62.490 62.300 0.048 0.000 1.045 91 V CB 1.173 33.000 31.823 0.006 0.000 0.974 91 V HN 0.320 8.510 8.190 -0.000 0.000 0.480 92 I N 4.327 124.949 120.570 0.087 0.000 2.336 92 I HA 0.333 4.722 4.170 0.365 0.000 0.292 92 I C 0.287 176.408 176.117 0.007 0.000 0.991 92 I CA -0.051 61.252 61.300 0.004 0.000 1.227 92 I CB 1.682 39.621 38.000 -0.101 0.000 1.366 92 I HN 0.505 8.715 8.210 -0.000 0.000 0.466 93 T N 7.167 121.727 114.554 0.009 0.000 2.756 93 T HA 0.531 5.100 4.350 0.365 0.000 0.290 93 T C -0.020 174.674 174.700 -0.011 0.000 0.985 93 T CA -0.305 61.804 62.100 0.014 0.000 0.955 93 T CB 0.601 69.485 68.868 0.028 0.000 0.930 93 T HN 0.265 8.505 8.240 -0.000 0.000 0.451 94 I N 3.407 123.957 120.570 -0.034 0.000 2.315 94 I HA 0.251 4.641 4.170 0.365 0.000 0.291 94 I C 0.426 176.446 176.117 -0.162 0.000 1.006 94 I CA -0.387 60.830 61.300 -0.138 0.000 1.265 94 I CB 1.079 38.956 38.000 -0.204 0.000 1.387 94 I HN 0.474 8.684 8.210 -0.000 0.000 0.475 95 T N 5.755 120.198 114.554 -0.185 0.000 2.758 95 T HA 0.445 5.014 4.350 0.365 0.000 0.285 95 T C -0.590 174.002 174.700 -0.180 0.000 0.981 95 T CA -0.342 61.705 62.100 -0.089 0.000 0.965 95 T CB 0.417 69.274 68.868 -0.018 0.000 0.927 95 T HN 0.150 8.390 8.240 -0.000 0.000 0.448 96 Y N 1.131 121.455 120.300 0.041 0.000 2.376 96 Y HA 0.400 5.205 4.550 0.426 0.000 0.325 96 Y C 0.549 176.474 175.900 0.041 0.000 1.199 96 Y CA -1.096 57.033 58.100 0.048 0.000 1.206 96 Y CB 0.891 39.376 38.460 0.041 0.000 1.229 96 Y HN 0.280 8.560 8.280 -0.000 0.000 0.480 97 V N 3.936 123.975 119.914 0.208 0.000 2.364 97 V HA 0.048 4.387 4.120 0.365 0.000 0.252 97 V C 0.973 177.145 176.094 0.131 0.000 1.075 97 V CA 0.357 62.733 62.300 0.127 0.000 1.033 97 V CB -0.336 31.537 31.823 0.082 0.000 1.116 97 V HN 1.092 9.282 8.190 -0.000 0.000 0.488 98 A N 4.737 127.614 122.820 0.094 0.000 1.883 98 A HA -0.197 4.342 4.320 0.365 0.000 0.217 98 A C 1.871 179.469 177.584 0.023 0.000 1.186 98 A CA 1.936 54.004 52.037 0.052 0.000 0.624 98 A CB -0.349 18.674 19.000 0.040 0.000 0.822 98 A HN 0.900 9.050 8.150 -0.000 0.000 0.444 99 D N -1.315 119.103 120.400 0.030 0.000 2.363 99 D HA -0.074 4.785 4.640 0.365 0.000 0.220 99 D C 1.553 177.874 176.300 0.035 0.000 0.994 99 D CA 0.679 54.689 54.000 0.018 0.000 0.890 99 D CB -0.265 40.543 40.800 0.013 0.000 0.906 99 D HN 0.474 8.844 8.370 -0.000 0.000 0.530 100 Q N -0.074 119.771 119.800 0.075 0.000 2.349 100 Q HA 0.136 4.695 4.340 0.365 0.000 0.209 100 Q C 2.158 178.284 176.000 0.210 0.000 0.920 100 Q CA 0.337 56.224 55.803 0.141 0.000 0.901 100 Q CB 0.642 29.455 28.738 0.126 0.000 1.021 100 Q HN 0.273 8.543 8.270 -0.000 0.000 0.519 101 V N -0.318 119.679 119.914 0.138 0.000 2.878 101 V HA 0.092 4.431 4.120 0.365 0.000 0.250 101 V C 1.209 177.213 176.094 -0.151 0.000 1.075 101 V CA 1.296 63.590 62.300 -0.010 0.000 1.096 101 V CB -0.087 31.715 31.823 -0.035 0.000 0.724 101 V HN 0.529 8.719 8.190 -0.000 0.000 0.467 102 G N 0.559 109.278 108.800 -0.136 0.000 2.215 102 G HA2 -0.171 4.008 3.960 0.365 0.000 0.198 102 G HA3 -0.171 4.008 3.960 0.365 0.000 0.198 102 G C -0.306 174.383 174.900 -0.353 0.000 1.047 102 G CA -0.044 44.927 45.100 -0.215 0.000 0.747 102 G HN 0.378 8.668 8.290 -0.000 0.000 0.495 103 L N -0.279 120.798 121.223 -0.243 0.000 2.332 103 L HA 0.635 5.194 4.340 0.365 0.000 0.269 103 L C -1.775 175.061 176.870 -0.057 0.000 1.016 103 L CA -2.629 52.084 54.840 -0.211 0.000 0.809 103 L CB 1.310 43.285 42.059 -0.140 0.000 1.280 103 L HN -0.103 8.127 8.230 -0.000 0.000 0.447 104 P HA 0.068 4.488 4.420 -0.000 0.000 0.269 104 P C 0.468 177.789 177.300 0.035 0.000 1.215 104 P CA -0.139 62.986 63.100 0.041 0.000 0.780 104 P CB 0.537 32.282 31.700 0.075 0.000 0.898 105 T N 1.401 115.974 114.554 0.031 0.000 2.653 105 T HA -0.217 4.352 4.350 0.365 0.000 0.268 105 T C 1.366 176.091 174.700 0.042 0.000 1.035 105 T CA 2.185 64.304 62.100 0.032 0.000 1.154 105 T CB -0.529 68.355 68.868 0.026 0.000 0.862 105 T HN 0.544 8.784 8.240 -0.000 0.000 0.441 106 A N 0.439 123.285 122.820 0.044 0.000 2.500 106 A HA 0.570 5.109 4.320 0.365 0.000 0.267 106 A C 1.547 179.167 177.584 0.059 0.000 1.290 106 A CA 0.194 52.260 52.037 0.048 0.000 0.928 106 A CB 0.036 19.060 19.000 0.040 0.000 1.066 106 A HN 0.441 8.591 8.150 -0.000 0.000 0.516 107 G N 0.817 109.657 108.800 0.067 0.000 3.814 107 G HA2 0.226 4.405 3.960 0.365 0.000 0.293 107 G HA3 0.226 4.405 3.960 0.365 0.000 0.293 107 G C 0.312 175.268 174.900 0.092 0.000 1.243 107 G CA 0.265 45.414 45.100 0.081 0.000 1.053 107 G HN 0.510 8.800 8.290 -0.000 0.000 0.562 108 N N -0.287 118.478 118.700 0.108 0.000 2.197 108 N HA 0.031 4.991 4.740 0.365 0.000 0.228 108 N C 0.213 175.885 175.510 0.269 0.000 1.212 108 N CA -0.060 53.087 53.050 0.163 0.000 0.883 108 N CB 0.351 38.928 38.487 0.149 0.000 1.107 108 N HN 0.123 8.503 8.380 -0.000 0.000 0.519 109 T N -1.245 113.428 114.554 0.198 0.000 2.885 109 T HA 0.703 5.272 4.350 0.365 0.000 0.285 109 T C -0.376 174.441 174.700 0.195 0.000 1.019 109 T CA -0.783 61.437 62.100 0.201 0.000 1.010 109 T CB 1.947 70.883 68.868 0.112 0.000 1.022 109 T HN 0.031 8.271 8.240 -0.000 0.000 0.466 110 L N 2.483 123.831 121.223 0.209 0.000 2.342 110 L HA 0.633 5.192 4.340 0.365 0.000 0.271 110 L C -0.624 176.300 176.870 0.090 0.000 1.008 110 L CA -1.440 53.492 54.840 0.153 0.000 0.818 110 L CB 1.872 44.052 42.059 0.201 0.000 1.296 110 L HN 0.539 8.769 8.230 -0.000 0.000 0.427 111 I N 3.755 124.368 120.570 0.071 0.000 2.406 111 I HA 0.402 4.792 4.170 0.365 0.000 0.290 111 I C -0.417 175.738 176.117 0.062 0.000 0.999 111 I CA -0.416 60.919 61.300 0.059 0.000 1.124 111 I CB 1.836 39.871 38.000 0.058 0.000 1.289 111 I HN 0.430 8.640 8.210 -0.000 0.000 0.441 112 L N 5.374 126.643 121.223 0.076 0.000 2.298 112 L HA 0.419 4.979 4.340 0.365 0.000 0.284 112 L C 0.003 177.062 176.870 0.315 0.000 1.013 112 L CA -0.180 54.755 54.840 0.159 0.000 0.824 112 L CB 1.478 43.544 42.059 0.012 0.000 1.221 112 L HN 0.531 8.761 8.230 -0.000 0.000 0.418 113 S N 4.767 120.620 115.700 0.255 0.000 2.456 113 S HA 0.523 5.212 4.470 0.365 0.000 0.316 113 S C -2.515 172.012 174.600 -0.122 0.000 1.089 113 S CA -1.217 57.029 58.200 0.077 0.000 1.101 113 S CB 1.672 64.909 63.200 0.061 0.000 0.995 113 S HN 0.347 8.657 8.310 -0.000 0.000 0.468 114 P HA 0.466 4.886 4.420 -0.000 0.000 0.288 114 P C -1.609 175.258 177.300 -0.722 0.000 1.267 114 P CA -0.525 61.959 63.100 -1.027 0.000 0.815 114 P CB 0.602 31.497 31.700 -1.342 0.000 0.989 115 Y N 1.033 121.090 120.300 -0.406 0.000 2.442 115 Y HA 0.338 5.106 4.550 0.362 0.000 0.344 115 Y C 0.629 176.435 175.900 -0.157 0.000 0.976 115 Y CA -1.108 56.896 58.100 -0.160 0.000 1.040 115 Y CB 1.584 40.074 38.460 0.051 0.000 1.228 115 Y HN 0.181 8.461 8.280 -0.000 0.000 0.451 116 I N 3.431 124.001 120.570 -0.000 0.000 2.471 116 I HA 0.039 4.428 4.170 0.365 0.000 0.286 116 I C -0.049 176.093 176.117 0.042 0.000 1.079 116 I CA -0.062 61.235 61.300 -0.005 0.000 1.398 116 I CB 0.597 38.581 38.000 -0.026 0.000 1.403 116 I HN 0.628 8.838 8.210 -0.000 0.000 0.530 117 N N 6.240 124.956 118.700 0.027 0.000 2.469 117 N HA 0.087 5.046 4.740 0.365 0.000 0.253 117 N C 0.218 175.732 175.510 0.006 0.000 0.970 117 N CA -0.387 52.674 53.050 0.018 0.000 0.940 117 N CB 1.119 39.616 38.487 0.016 0.000 1.128 117 N HN 0.448 8.828 8.380 -0.000 0.000 0.503 118 D N 2.498 122.899 120.400 0.002 0.000 2.325 118 D HA 0.187 5.046 4.640 0.365 0.000 0.225 118 D C 1.138 177.435 176.300 -0.004 0.000 1.096 118 D CA 0.373 54.373 54.000 -0.001 0.000 0.844 118 D CB -0.102 40.697 40.800 -0.002 0.000 0.925 118 D HN 0.723 9.093 8.370 -0.000 0.000 0.513 119 G N 0.476 109.271 108.800 -0.007 0.000 2.313 119 G HA2 -0.296 3.883 3.960 0.365 0.000 0.215 119 G HA3 -0.296 3.883 3.960 0.365 0.000 0.215 119 G C 1.150 176.039 174.900 -0.018 0.000 1.023 119 G CA 0.146 45.239 45.100 -0.010 0.000 0.626 119 G HN 0.340 8.630 8.290 -0.000 0.000 0.503 120 N N 0.051 118.739 118.700 -0.019 0.000 2.445 120 N HA 0.227 5.186 4.740 0.365 0.000 0.204 120 N C 0.401 175.892 175.510 -0.033 0.000 1.098 120 N CA 1.544 54.579 53.050 -0.024 0.000 0.859 120 N CB 0.800 39.276 38.487 -0.018 0.000 1.249 120 N HN 0.487 8.867 8.380 -0.000 0.000 0.462 121 T N 0.297 114.835 114.554 -0.028 0.000 2.865 121 T HA 0.501 5.070 4.350 0.365 0.000 0.294 121 T C -0.515 174.172 174.700 -0.021 0.000 1.119 121 T CA -0.670 61.411 62.100 -0.031 0.000 1.007 121 T CB 2.536 71.395 68.868 -0.016 0.000 1.225 121 T HN -0.146 8.094 8.240 -0.000 0.000 0.515 122 R N 0.519 121.005 120.500 -0.023 0.000 2.460 122 R HA 0.732 5.291 4.340 0.365 0.000 0.303 122 R C -0.891 175.490 176.300 0.135 0.000 0.968 122 R CA -0.693 55.432 56.100 0.042 0.000 0.889 122 R CB 1.688 31.954 30.300 -0.056 0.000 1.123 122 R HN 0.536 8.806 8.270 -0.000 0.000 0.455 123 T N 1.226 115.896 114.554 0.194 0.000 2.881 123 T HA 0.365 4.934 4.350 0.365 0.000 0.290 123 T C -0.358 174.401 174.700 0.099 0.000 1.000 123 T CA -0.688 61.501 62.100 0.149 0.000 0.978 123 T CB 1.826 70.722 68.868 0.047 0.000 0.997 123 T HN 0.714 8.954 8.240 -0.000 0.000 0.443 124 A N 2.594 125.402 122.820 -0.018 0.000 2.587 124 A HA 0.200 4.739 4.320 0.365 0.000 0.235 124 A C 1.653 179.056 177.584 -0.303 0.000 1.044 124 A CA -0.210 51.563 52.037 -0.440 0.000 0.754 124 A CB -0.216 18.590 19.000 -0.322 0.000 0.968 124 A HN 0.964 9.114 8.150 -0.000 0.000 0.509 125 L N 3.569 124.556 121.223 -0.394 0.000 2.021 125 L HA -0.213 4.346 4.340 0.365 0.000 0.215 125 L C 2.613 179.383 176.870 -0.166 0.000 1.074 125 L CA 3.111 57.799 54.840 -0.254 0.000 0.760 125 L CB -0.782 41.098 42.059 -0.298 0.000 0.889 125 L HN 0.814 9.044 8.230 -0.000 0.000 0.433 126 A N -1.900 120.822 122.820 -0.163 0.000 1.940 126 A HA -0.230 4.309 4.320 0.365 0.000 0.219 126 A C 2.259 179.797 177.584 -0.077 0.000 1.176 126 A CA 2.445 54.420 52.037 -0.103 0.000 0.631 126 A CB -1.188 17.756 19.000 -0.092 0.000 0.814 126 A HN 0.565 8.715 8.150 -0.000 0.000 0.446 127 T N -0.036 114.469 114.554 -0.082 0.000 2.812 127 T HA 0.110 4.680 4.350 0.365 0.000 0.264 127 T C 2.271 176.945 174.700 -0.043 0.000 1.042 127 T CA 1.335 63.404 62.100 -0.052 0.000 1.140 127 T CB -0.420 68.423 68.868 -0.042 0.000 0.870 127 T HN 0.583 8.823 8.240 -0.000 0.000 0.445 128 A N 1.928 124.716 122.820 -0.053 0.000 1.877 128 A HA -0.064 4.475 4.320 0.365 0.000 0.216 128 A C 2.676 180.238 177.584 -0.037 0.000 1.186 128 A CA 1.910 53.923 52.037 -0.040 0.000 0.620 128 A CB -1.177 17.797 19.000 -0.044 0.000 0.822 128 A HN 0.459 8.609 8.150 -0.000 0.000 0.443 129 V N -2.027 117.859 119.914 -0.047 0.000 2.295 129 V HA -0.132 4.207 4.120 0.365 0.000 0.246 129 V C 2.591 178.669 176.094 -0.027 0.000 1.049 129 V CA 2.018 64.296 62.300 -0.037 0.000 1.024 129 V CB -1.699 30.099 31.823 -0.042 0.000 0.648 129 V HN 0.531 8.721 8.190 -0.000 0.000 0.447 130 A N 0.710 123.513 122.820 -0.028 0.000 1.933 130 A HA 0.113 4.653 4.320 0.365 0.000 0.218 130 A C 2.364 179.939 177.584 -0.016 0.000 1.175 130 A CA 2.258 54.283 52.037 -0.020 0.000 0.628 130 A CB -0.955 18.032 19.000 -0.021 0.000 0.814 130 A HN 1.049 9.199 8.150 -0.000 0.000 0.444 131 A N -2.137 120.673 122.820 -0.017 0.000 2.169 131 A HA 0.408 4.947 4.320 0.365 0.000 0.212 131 A C 1.817 179.394 177.584 -0.011 0.000 1.153 131 A CA 1.249 53.279 52.037 -0.012 0.000 0.756 131 A CB -0.750 18.243 19.000 -0.012 0.000 0.813 131 A HN 1.896 10.046 8.150 -0.000 0.000 0.471 132 G N -1.355 107.438 108.800 -0.013 0.000 2.132 132 G HA2 -0.206 3.973 3.960 0.365 0.000 0.234 132 G HA3 -0.206 3.973 3.960 0.365 0.000 0.234 132 G C 0.255 175.149 174.900 -0.010 0.000 0.989 132 G CA 0.326 45.420 45.100 -0.010 0.000 0.676 132 G HN 0.587 8.877 8.290 -0.000 0.000 0.522 133 T N 2.242 116.789 114.554 -0.012 0.000 2.737 133 T HA 0.504 5.073 4.350 0.365 0.000 0.296 133 T C 0.836 175.529 174.700 -0.013 0.000 0.922 133 T CA -0.019 62.075 62.100 -0.011 0.000 1.079 133 T CB 0.596 69.458 68.868 -0.011 0.000 0.892 133 T HN 0.705 8.945 8.240 -0.000 0.000 0.514 134 R N 1.974 122.468 120.500 -0.009 0.000 2.643 134 R HA 0.888 5.447 4.340 0.365 0.000 0.272 134 R C 0.183 176.480 176.300 -0.005 0.000 0.995 134 R CA -1.011 55.084 56.100 -0.008 0.000 1.032 134 R CB 1.390 31.687 30.300 -0.004 0.000 1.126 134 R HN 0.730 9.000 8.270 -0.000 0.000 0.505 135 G N 0.130 108.927 108.800 -0.005 0.000 2.336 135 G HA2 0.169 4.348 3.960 0.365 0.000 0.286 135 G HA3 0.169 4.348 3.960 0.365 0.000 0.286 135 G C -1.064 173.837 174.900 0.002 0.000 1.269 135 G CA -0.386 44.714 45.100 -0.000 0.000 0.873 135 G HN 0.806 9.096 8.290 -0.000 0.000 0.494 136 T N -1.323 113.236 114.554 0.008 0.000 2.874 136 T HA 0.709 5.278 4.350 0.365 0.000 0.281 136 T C 0.175 174.877 174.700 0.003 0.000 0.994 136 T CA -0.463 61.648 62.100 0.017 0.000 1.015 136 T CB 1.468 70.355 68.868 0.032 0.000 1.028 136 T HN 0.546 8.786 8.240 -0.000 0.000 0.523 137 I N 1.998 122.570 120.570 0.003 0.000 2.336 137 I HA 0.329 4.718 4.170 0.365 0.000 0.292 137 I C -0.363 175.728 176.117 -0.043 0.000 0.991 137 I CA -0.721 60.528 61.300 -0.084 0.000 1.227 137 I CB 1.121 39.026 38.000 -0.158 0.000 1.366 137 I HN 0.605 8.815 8.210 -0.000 0.000 0.466 138 D N 5.041 125.413 120.400 -0.047 0.000 2.198 138 D HA 0.392 5.252 4.640 0.365 0.000 0.247 138 D C -1.235 175.024 176.300 -0.067 0.000 1.010 138 D CA -0.147 53.930 54.000 0.129 0.000 0.880 138 D CB 1.577 42.581 40.800 0.340 0.000 1.209 138 D HN 0.233 8.603 8.370 -0.000 0.000 0.451 139 W N 0.681 122.022 121.300 0.068 0.000 2.656 139 W HA 0.615 5.493 4.660 0.364 0.000 0.327 139 W C -0.275 175.905 176.519 -0.566 0.000 1.041 139 W CA -0.921 56.334 57.345 -0.151 0.000 1.229 139 W CB 1.552 30.962 29.460 -0.084 0.000 1.397 139 W HN 0.302 8.482 8.180 -0.000 0.000 0.479 140 A N 2.587 125.066 122.820 -0.569 0.000 2.292 140 A HA 0.617 5.157 4.320 0.365 0.000 0.319 140 A C -0.905 176.593 177.584 -0.144 0.000 1.206 140 A CA -0.498 51.123 52.037 -0.694 0.000 0.835 140 A CB 0.703 19.198 19.000 -0.842 0.000 1.164 140 A HN 0.788 8.938 8.150 -0.000 0.000 0.505 141 c N 3.503 122.060 118.600 -0.072 0.000 2.303 141 c HA 0.851 5.640 4.570 0.365 0.000 0.326 141 c C 0.441 174.543 174.090 0.019 0.000 1.285 141 c CA 0.284 56.615 56.329 0.004 0.000 1.675 141 c CB -0.217 42.302 42.510 0.016 0.000 2.289 141 c HN 1.007 9.237 8.230 -0.000 0.000 0.512 142 T N 3.020 117.596 114.554 0.036 0.000 2.893 142 T HA 0.836 5.406 4.350 0.365 0.000 0.291 142 T C -0.196 174.537 174.700 0.056 0.000 1.028 142 T CA -0.358 61.769 62.100 0.045 0.000 0.995 142 T CB 1.671 70.567 68.868 0.048 0.000 1.051 142 T HN 0.944 9.184 8.240 -0.000 0.000 0.470 143 S N 1.005 116.736 115.700 0.053 0.000 2.874 143 S HA 0.750 5.439 4.470 0.365 0.000 0.318 143 S C 1.912 176.542 174.600 0.049 0.000 1.109 143 S CA -0.453 57.782 58.200 0.058 0.000 0.878 143 S CB 0.523 63.755 63.200 0.053 0.000 1.307 143 S HN 1.275 9.585 8.310 -0.000 0.000 0.592 144 A N 1.032 123.880 122.820 0.047 0.000 2.054 144 A HA 0.053 4.592 4.320 0.365 0.000 0.223 144 A C 1.226 178.827 177.584 0.028 0.000 1.169 144 A CA 1.888 53.947 52.037 0.037 0.000 0.655 144 A CB -1.491 17.528 19.000 0.031 0.000 0.812 144 A HN 1.468 9.618 8.150 -0.000 0.000 0.462 145 S N -1.338 114.377 115.700 0.026 0.000 2.566 145 S HA 0.516 5.205 4.470 0.365 0.000 0.298 145 S C -0.275 174.344 174.600 0.031 0.000 1.083 145 S CA -0.292 57.922 58.200 0.023 0.000 0.978 145 S CB 1.335 64.543 63.200 0.013 0.000 1.073 145 S HN 0.598 8.908 8.310 -0.000 0.000 0.491 146 N N -0.024 118.696 118.700 0.034 0.000 2.416 146 N HA 0.337 5.296 4.740 0.365 0.000 0.267 146 N C 1.074 176.611 175.510 0.045 0.000 1.294 146 N CA -0.380 52.696 53.050 0.043 0.000 0.891 146 N CB 0.636 39.153 38.487 0.050 0.000 1.238 146 N HN 0.584 8.964 8.380 -0.000 0.000 0.508 147 A N 1.155 123.996 122.820 0.035 0.000 1.877 147 A HA -0.133 4.406 4.320 0.365 0.000 0.216 147 A C 2.254 179.864 177.584 0.043 0.000 1.186 147 A CA 1.973 54.029 52.037 0.032 0.000 0.620 147 A CB -0.968 18.046 19.000 0.022 0.000 0.822 147 A HN 0.370 8.520 8.150 -0.000 0.000 0.443 148 T N 0.211 114.794 114.554 0.049 0.000 2.701 148 T HA 0.026 4.596 4.350 0.365 0.000 0.263 148 T C 2.289 177.052 174.700 0.104 0.000 1.040 148 T CA 1.661 63.799 62.100 0.064 0.000 1.147 148 T CB -0.563 68.342 68.868 0.061 0.000 0.865 148 T HN 0.597 8.837 8.240 -0.000 0.000 0.426 149 A N 1.173 124.065 122.820 0.119 0.000 1.908 149 A HA -0.161 4.378 4.320 0.365 0.000 0.218 149 A C 2.559 180.280 177.584 0.228 0.000 1.181 149 A CA 2.245 54.407 52.037 0.209 0.000 0.627 149 A CB -1.328 17.732 19.000 0.100 0.000 0.818 149 A HN 0.463 8.613 8.150 -0.000 0.000 0.445 150 T N -0.141 114.485 114.554 0.120 0.000 2.777 150 T HA 0.042 4.612 4.350 0.365 0.000 0.266 150 T C 2.216 176.937 174.700 0.036 0.000 1.040 150 T CA 1.462 63.606 62.100 0.073 0.000 1.141 150 T CB -0.400 68.498 68.868 0.050 0.000 0.868 150 T HN 0.600 8.840 8.240 -0.000 0.000 0.444 151 A N 1.342 124.185 122.820 0.038 0.000 1.933 151 A HA -0.166 4.373 4.320 0.365 0.000 0.218 151 A C 2.154 179.728 177.584 -0.015 0.000 1.175 151 A CA 1.492 53.535 52.037 0.010 0.000 0.628 151 A CB -0.626 18.384 19.000 0.017 0.000 0.814 151 A HN 0.567 8.717 8.150 -0.000 0.000 0.444 152 Q N -1.828 117.979 119.800 0.011 0.000 2.437 152 Q HA 0.151 4.710 4.340 0.365 0.000 0.210 152 Q C 1.245 177.072 176.000 -0.289 0.000 0.972 152 Q CA 0.620 56.381 55.803 -0.069 0.000 0.903 152 Q CB -0.091 28.697 28.738 0.084 0.000 0.967 152 Q HN 0.938 9.208 8.270 -0.000 0.000 0.486 153 G N -0.267 108.392 108.800 -0.236 0.000 2.184 153 G HA2 -0.227 3.952 3.960 0.365 0.000 0.206 153 G HA3 -0.227 3.952 3.960 0.365 0.000 0.206 153 G C -0.152 174.516 174.900 -0.387 0.000 0.995 153 G CA -0.620 44.299 45.100 -0.302 0.000 0.651 153 G HN 0.240 8.530 8.290 -0.000 0.000 0.511 154 F N 2.387 122.213 119.950 -0.208 0.000 2.484 154 F HA 0.509 5.257 4.527 0.369 0.000 0.360 154 F C 1.282 176.971 175.800 -0.187 0.000 1.101 154 F CA 0.956 58.744 58.000 -0.353 0.000 1.251 154 F CB 1.204 39.976 39.000 -0.379 0.000 1.132 154 F HN 0.181 8.481 8.300 -0.000 0.000 0.570 155 T N -1.011 113.560 114.554 0.029 0.000 2.900 155 T HA 0.658 5.227 4.350 0.365 0.000 0.295 155 T C 0.343 175.169 174.700 0.209 0.000 1.044 155 T CA -0.356 61.804 62.100 0.100 0.000 0.995 155 T CB 1.774 70.677 68.868 0.058 0.000 1.072 155 T HN 1.074 9.314 8.240 -0.000 0.000 0.473 156 G N 1.783 110.680 108.800 0.162 0.000 2.201 156 G HA2 -0.157 4.022 3.960 0.365 0.000 0.212 156 G HA3 -0.157 4.022 3.960 0.365 0.000 0.212 156 G C 0.210 175.189 174.900 0.133 0.000 0.994 156 G CA -0.031 45.157 45.100 0.147 0.000 0.644 156 G HN 1.080 9.370 8.290 -0.000 0.000 0.508 157 M N 0.792 120.488 119.600 0.159 0.000 2.288 157 M HA 0.822 5.522 4.480 0.365 0.000 0.334 157 M C 0.518 176.867 176.300 0.081 0.000 1.150 157 M CA -0.178 55.201 55.300 0.132 0.000 1.118 157 M CB 0.852 33.553 32.600 0.168 0.000 1.501 157 M HN 0.837 9.127 8.290 -0.000 0.000 0.462 158 A N 2.019 124.875 122.820 0.059 0.000 2.366 158 A HA 0.655 5.194 4.320 0.365 0.000 0.249 158 A C 0.272 177.886 177.584 0.050 0.000 1.084 158 A CA -0.159 51.907 52.037 0.048 0.000 0.794 158 A CB -0.054 18.968 19.000 0.038 0.000 1.034 158 A HN 1.095 9.245 8.150 -0.000 0.000 0.491 159 A N 0.519 123.367 122.820 0.045 0.000 2.354 159 A HA 0.597 5.136 4.320 0.365 0.000 0.269 159 A C 0.788 178.402 177.584 0.050 0.000 1.109 159 A CA 0.210 52.274 52.037 0.046 0.000 0.800 159 A CB -0.008 19.016 19.000 0.041 0.000 1.045 159 A HN 1.595 9.745 8.150 -0.000 0.000 0.489 160 G N -0.579 108.254 108.800 0.056 0.000 2.568 160 G HA2 0.453 4.633 3.960 0.365 0.000 0.293 160 G HA3 0.453 4.633 3.960 0.365 0.000 0.293 160 G C 0.760 175.699 174.900 0.065 0.000 1.347 160 G CA 0.381 45.521 45.100 0.066 0.000 1.039 160 G HN 1.387 9.677 8.290 -0.000 0.000 0.523 161 S N -2.324 113.422 115.700 0.077 0.000 2.628 161 S HA 0.156 4.845 4.470 0.365 0.000 0.246 161 S C 0.534 175.183 174.600 0.081 0.000 1.062 161 S CA -0.094 58.149 58.200 0.072 0.000 1.028 161 S CB 0.189 63.431 63.200 0.071 0.000 0.985 161 S HN 0.393 8.703 8.310 -0.000 0.000 0.551 162 V N 4.781 124.751 119.914 0.092 0.000 2.584 162 V HA 0.161 4.500 4.120 0.365 0.000 0.303 162 V C -2.272 173.877 176.094 0.092 0.000 1.035 162 V CA -0.803 61.553 62.300 0.093 0.000 1.172 162 V CB -0.136 31.721 31.823 0.056 0.000 0.896 162 V HN 0.278 8.468 8.190 -0.000 0.000 0.486 163 P HA 0.051 4.471 4.420 -0.000 0.000 0.269 163 P C 0.767 178.050 177.300 -0.029 0.000 1.209 163 P CA -0.121 63.002 63.100 0.038 0.000 0.776 163 P CB 0.380 32.094 31.700 0.022 0.000 0.876 164 Q N 3.101 122.865 119.800 -0.059 0.000 2.152 164 Q HA -0.263 4.296 4.340 0.365 0.000 0.206 164 Q C 1.371 177.307 176.000 -0.107 0.000 0.985 164 Q CA 1.497 57.266 55.803 -0.057 0.000 0.863 164 Q CB -0.750 27.962 28.738 -0.043 0.000 0.904 164 Q HN 0.539 8.809 8.270 -0.000 0.000 0.422 165 E N 0.397 120.444 120.200 -0.256 0.000 2.338 165 E HA -0.146 4.423 4.350 0.365 0.000 0.197 165 E C 0.900 177.311 176.600 -0.316 0.000 1.007 165 E CA 0.787 56.979 56.400 -0.347 0.000 0.849 165 E CB -0.089 29.289 29.700 -0.537 0.000 0.774 165 E HN 0.485 8.845 8.360 -0.000 0.000 0.506 166 F N 1.179 121.113 119.950 -0.026 0.000 2.704 166 F HA 0.410 4.906 4.527 -0.052 0.000 0.304 166 F C 1.176 176.941 175.800 -0.057 0.000 1.094 166 F CA -0.583 57.388 58.000 -0.048 0.000 1.275 166 F CB 0.077 39.027 39.000 -0.083 0.000 1.073 166 F HN -0.042 8.258 8.300 -0.000 0.000 0.586 167 A N 2.409 125.288 122.820 0.098 0.000 2.354 167 A HA 0.487 5.026 4.320 0.365 0.000 0.269 167 A C -2.185 175.427 177.584 0.047 0.000 1.109 167 A CA -1.445 50.624 52.037 0.053 0.000 0.800 167 A CB -0.364 18.661 19.000 0.041 0.000 1.045 167 A HN -0.126 8.024 8.150 -0.000 0.000 0.489 168 P HA 0.006 4.426 4.420 -0.000 0.000 0.266 168 P C 0.863 178.181 177.300 0.030 0.000 1.193 168 P CA 0.792 63.911 63.100 0.032 0.000 0.770 168 P CB 0.646 32.363 31.700 0.029 0.000 0.836 169 A N 3.585 126.419 122.820 0.023 0.000 1.948 169 A HA -0.224 4.315 4.320 0.365 0.000 0.220 169 A C 1.927 179.527 177.584 0.026 0.000 1.177 169 A CA 1.701 53.751 52.037 0.021 0.000 0.636 169 A CB -1.093 17.914 19.000 0.011 0.000 0.815 169 A HN 0.692 8.842 8.150 -0.000 0.000 0.449 170 Q N -1.051 118.766 119.800 0.029 0.000 2.482 170 Q HA -0.021 4.538 4.340 0.365 0.000 0.209 170 Q C 1.168 177.192 176.000 0.040 0.000 0.961 170 Q CA 1.410 57.236 55.803 0.037 0.000 0.945 170 Q CB -0.636 28.124 28.738 0.037 0.000 1.012 170 Q HN 0.593 8.863 8.270 -0.000 0.000 0.515 171 c N 0.549 119.171 118.600 0.037 0.000 3.336 171 c HA 0.375 5.165 4.570 0.365 0.000 0.291 171 c C 1.054 175.167 174.090 0.038 0.000 1.363 171 c CA -0.657 55.695 56.329 0.039 0.000 1.737 171 c CB 0.004 42.541 42.510 0.044 0.000 2.274 171 c HN 0.350 8.580 8.230 -0.000 0.000 0.663 172 R N 0.000 120.520 120.500 0.033 0.000 2.786 172 R HA 0.000 4.559 4.340 0.365 0.000 0.208 172 R CA 0.000 56.116 56.100 0.026 0.000 0.921 172 R CB 0.000 30.311 30.300 0.018 0.000 0.687 172 R HN 0.000 8.270 8.270 -0.000 0.000 0.535