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 2fwl_1_B DATA FIRST_RESID 35 DATA SEQUENCE YTLATHTAGV IPAGKLERVD PTTVRQEGPW ADPAQAVVQT GPNQYTVYVL DATA SEQUENCE AFAFGYQPNP IEVPQGAEIV FKITSPDVIH GFHVEGTNIN VEVLPGEVST DATA SEQUENCE VRYTFKRPGE YRIICNQYCG LGHQNMFGTI VVKE 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 35 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 35 Y C 0.000 175.894 175.900 -0.011 0.000 1.272 35 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 35 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 36 T N 2.691 117.258 114.554 0.021 0.000 2.788 36 T HA -0.143 4.144 4.350 -0.104 0.000 0.268 36 T C 1.604 176.231 174.700 -0.122 0.000 1.044 36 T CA 2.599 64.662 62.100 -0.062 0.000 1.139 36 T CB -0.256 68.616 68.868 0.007 0.000 0.867 36 T HN -0.016 8.296 8.240 0.121 0.000 0.454 37 L N -2.823 118.351 121.223 -0.083 0.000 2.395 37 L HA -0.123 4.178 4.340 -0.066 0.000 0.218 37 L C 0.218 177.025 176.870 -0.105 0.000 1.130 37 L CA 0.889 55.685 54.840 -0.073 0.000 0.826 37 L CB -0.284 41.754 42.059 -0.036 0.000 0.941 37 L HN -0.344 7.845 8.230 -0.045 0.015 0.451 38 A N -2.939 119.776 122.820 -0.174 0.000 2.379 38 A HA 0.189 4.437 4.320 -0.121 0.000 0.236 38 A C -0.671 176.750 177.584 -0.271 0.000 1.272 38 A CA 0.067 51.987 52.037 -0.195 0.000 0.886 38 A CB 0.492 19.380 19.000 -0.187 0.000 0.962 38 A HN -0.396 7.446 8.150 -0.207 0.185 0.504 39 T N -4.165 110.226 114.554 -0.271 0.000 2.804 39 T HA 0.296 4.549 4.350 -0.162 0.000 0.290 39 T C -0.857 173.782 174.700 -0.102 0.000 1.099 39 T CA -2.205 59.763 62.100 -0.220 0.000 1.011 39 T CB 1.433 70.089 68.868 -0.353 0.000 1.291 39 T HN -0.684 7.232 8.240 -0.235 0.184 0.523 40 H N -0.696 118.303 119.070 -0.117 0.000 2.555 40 H HA -0.007 4.503 4.556 -0.076 0.000 0.269 40 H C 1.236 176.519 175.328 -0.075 0.000 0.988 40 H CA 2.097 58.093 56.048 -0.086 0.000 1.178 40 H CB -0.595 29.117 29.762 -0.083 0.000 1.373 40 H HN 0.514 8.870 8.280 0.126 0.000 0.588 41 T N 2.947 117.204 114.554 -0.497 0.000 2.977 41 T HA -0.337 3.645 4.350 -0.614 0.000 0.271 41 T C 0.900 175.482 174.700 -0.197 0.000 1.105 41 T CA 3.587 65.436 62.100 -0.419 0.000 1.116 41 T CB -1.205 67.519 68.868 -0.240 0.000 0.878 41 T HN 0.040 7.997 8.240 -0.340 0.080 0.509 42 A N 0.196 122.933 122.820 -0.138 0.000 2.172 42 A HA -0.034 4.256 4.320 -0.051 0.000 0.216 42 A C 2.051 179.616 177.584 -0.031 0.000 1.154 42 A CA 1.883 53.882 52.037 -0.065 0.000 0.701 42 A CB -1.084 17.884 19.000 -0.053 0.000 0.789 42 A HN -0.579 7.431 8.150 -0.154 0.047 0.465 43 G N -1.184 107.593 108.800 -0.040 0.000 2.443 43 G HA2 -0.240 3.738 3.960 0.030 0.000 0.219 43 G HA3 -0.240 3.845 3.960 0.032 -0.106 0.219 43 G C 0.833 175.775 174.900 0.070 0.000 1.131 43 G CA 1.549 46.662 45.100 0.022 0.000 0.775 43 G HN -0.166 7.880 8.290 -0.101 0.183 0.547 44 V N -4.096 115.856 119.914 0.064 0.000 3.141 44 V HA -0.193 4.034 4.120 0.179 0.000 0.265 44 V C -1.069 175.064 176.094 0.066 0.000 1.126 44 V CA 0.840 63.207 62.300 0.112 0.000 1.141 44 V CB 0.119 32.011 31.823 0.115 0.000 0.743 44 V HN -0.787 7.375 8.190 0.005 0.031 0.492 45 I N -0.456 120.138 120.570 0.041 0.000 2.365 45 I HA 0.156 4.344 4.170 0.030 0.000 0.291 45 I C -1.454 174.685 176.117 0.037 0.000 1.004 45 I CA -2.729 58.589 61.300 0.030 0.000 1.311 45 I CB -0.398 37.611 38.000 0.015 0.000 1.401 45 I HN -0.817 7.224 8.210 0.030 0.188 0.491 46 P HA -0.067 4.582 4.420 0.047 -0.201 0.266 46 P C -0.624 176.695 177.300 0.032 0.000 1.193 46 P CA -0.446 62.677 63.100 0.038 0.000 0.770 46 P CB 0.172 31.891 31.700 0.032 0.000 0.836 47 A N 4.509 127.351 122.820 0.037 0.000 2.466 47 A HA -0.021 4.316 4.320 0.028 0.000 0.238 47 A C 0.874 178.473 177.584 0.025 0.000 1.074 47 A CA 0.799 52.855 52.037 0.032 0.000 0.774 47 A CB 0.649 19.672 19.000 0.038 0.000 1.015 47 A HN -0.226 7.950 8.150 0.044 0.000 0.498 48 G N -1.198 107.614 108.800 0.020 0.000 2.623 48 G HA2 -0.022 3.947 3.960 0.016 0.000 0.214 48 G HA3 -0.022 3.946 3.960 0.013 0.000 0.214 48 G C -0.111 174.800 174.900 0.018 0.000 1.138 48 G CA 0.087 45.197 45.100 0.016 0.000 0.794 48 G HN 0.186 8.488 8.290 0.019 0.000 0.535 49 K N 0.981 121.395 120.400 0.022 0.000 2.298 49 K HA -0.028 4.305 4.320 0.020 0.000 0.280 49 K C -0.615 176.002 176.600 0.028 0.000 1.032 49 K CA -0.318 55.984 56.287 0.025 0.000 0.958 49 K CB 0.686 33.203 32.500 0.029 0.000 0.978 49 K HN -0.559 7.669 8.250 0.024 0.037 0.472 50 L N 3.666 124.904 121.223 0.024 0.000 2.331 50 L HA 0.015 4.368 4.340 0.021 0.000 0.278 50 L C 0.258 177.147 176.870 0.031 0.000 1.106 50 L CA 0.113 54.966 54.840 0.023 0.000 0.824 50 L CB 0.744 42.812 42.059 0.015 0.000 1.142 50 L HN 0.156 8.398 8.230 0.021 0.000 0.443 51 E N 5.695 125.915 120.200 0.033 0.000 3.374 51 E HA 0.219 4.599 4.350 0.051 0.000 0.223 51 E C -2.185 174.425 176.600 0.017 0.000 1.210 51 E CA -0.799 55.629 56.400 0.047 0.000 0.987 51 E CB 1.589 31.341 29.700 0.086 0.000 1.322 51 E HN 0.139 8.658 8.360 0.024 -0.145 0.404 52 R N 4.281 124.784 120.500 0.006 0.000 2.312 52 R HA 0.642 5.130 4.340 -0.037 -0.170 0.311 52 R C -0.407 175.882 176.300 -0.018 0.000 1.004 52 R CA -0.057 56.033 56.100 -0.017 0.000 0.902 52 R CB 0.934 31.226 30.300 -0.013 0.000 1.073 52 R HN 0.148 8.427 8.270 0.015 0.000 0.457 53 V N 0.300 120.184 119.914 -0.049 0.000 3.084 53 V HA 0.316 4.428 4.120 -0.014 0.000 0.311 53 V C -2.365 173.696 176.094 -0.055 0.000 1.311 53 V CA -3.274 59.000 62.300 -0.043 0.000 1.062 53 V CB 3.240 35.028 31.823 -0.058 0.000 1.113 53 V HN 0.895 8.928 8.190 -0.077 0.112 0.468 54 D N -1.465 118.910 120.400 -0.042 0.000 2.347 54 D HA 0.312 4.929 4.640 -0.038 0.000 0.235 54 D C -0.431 175.835 176.300 -0.057 0.000 1.149 54 D CA -3.042 50.935 54.000 -0.038 0.000 0.850 54 D CB 1.342 42.133 40.800 -0.015 0.000 1.061 54 D HN 0.092 8.446 8.370 -0.026 0.000 0.487 55 P HA 0.048 4.402 4.420 -0.109 0.000 0.233 55 P C -0.256 177.023 177.300 -0.036 0.000 1.167 55 P CA 1.178 64.235 63.100 -0.072 0.000 0.770 55 P CB 0.474 32.133 31.700 -0.068 0.000 0.837 56 T N -1.816 112.724 114.554 -0.023 0.000 2.770 56 T HA -0.167 4.178 4.350 -0.008 0.000 0.258 56 T C 0.509 175.211 174.700 0.004 0.000 1.039 56 T CA 3.261 65.356 62.100 -0.008 0.000 1.143 56 T CB -0.007 68.856 68.868 -0.008 0.000 0.866 56 T HN -0.397 8.019 8.240 -0.026 -0.191 0.428 57 T N -0.933 113.625 114.554 0.007 0.000 3.086 57 T HA 0.090 4.454 4.350 0.024 0.000 0.250 57 T C 1.323 176.047 174.700 0.041 0.000 1.074 57 T CA 0.747 62.861 62.100 0.022 0.000 0.988 57 T CB -0.030 68.850 68.868 0.020 0.000 0.988 57 T HN 0.028 8.668 8.240 -0.000 -0.400 0.530 58 V N 2.659 122.590 119.914 0.027 0.000 2.720 58 V HA -0.272 4.030 4.120 0.096 -0.125 0.256 58 V C -0.796 175.374 176.094 0.126 0.000 1.082 58 V CA 2.489 64.821 62.300 0.053 0.000 1.101 58 V CB -0.143 31.629 31.823 -0.085 0.000 0.693 58 V HN -0.618 7.516 8.190 0.001 0.057 0.479 59 R N -9.163 111.398 120.500 0.101 0.000 2.334 59 R HA 0.111 4.573 4.340 0.203 0.000 0.216 59 R C 0.949 177.315 176.300 0.110 0.000 0.905 59 R CA 0.372 56.558 56.100 0.143 0.000 1.064 59 R CB -0.373 30.011 30.300 0.139 0.000 1.046 59 R HN -0.363 7.901 8.270 0.065 0.044 0.508 60 Q N -2.107 117.743 119.800 0.083 0.000 2.404 60 Q HA 0.135 4.511 4.340 0.059 0.000 0.262 60 Q C -0.471 175.562 176.000 0.056 0.000 0.846 60 Q CA 0.779 56.618 55.803 0.059 0.000 0.978 60 Q CB 3.498 32.259 28.738 0.039 0.000 1.156 60 Q HN -0.095 8.019 8.270 0.082 0.205 0.548 61 E N 0.116 120.355 120.200 0.064 0.000 2.281 61 E HA 0.161 4.536 4.350 0.041 0.000 0.266 61 E C -1.750 174.895 176.600 0.075 0.000 0.893 61 E CA -0.573 55.859 56.400 0.053 0.000 0.798 61 E CB 2.200 31.923 29.700 0.037 0.000 1.245 61 E HN 0.107 8.407 8.360 0.074 0.104 0.410 62 G N 4.129 112.960 108.800 0.051 0.000 2.359 62 G HA2 -0.082 3.875 3.960 -0.005 0.000 0.303 62 G HA3 -0.082 3.972 3.960 0.156 0.000 0.303 62 G C -2.531 172.320 174.900 -0.083 0.000 1.293 62 G CA -0.278 44.846 45.100 0.041 0.000 0.964 62 G HN -0.101 8.204 8.290 0.025 0.000 0.531 63 P HA 0.021 4.084 4.420 -0.595 0.000 0.228 63 P C -1.024 175.863 177.300 -0.689 0.000 1.151 63 P CA 1.165 63.750 63.100 -0.858 0.000 0.770 63 P CB 0.404 30.864 31.700 -2.067 0.000 0.786 64 W N -6.463 114.752 121.300 -0.142 0.000 3.239 64 W HA 0.169 4.848 4.660 0.032 0.000 0.368 64 W C -0.353 176.182 176.519 0.028 0.000 1.154 64 W CA -0.575 56.763 57.345 -0.012 0.000 1.860 64 W CB -0.583 28.883 29.460 0.009 0.000 1.094 64 W HN -0.078 8.154 8.180 0.200 0.068 0.643 65 A N -2.655 120.258 122.820 0.155 0.000 2.348 65 A HA 0.124 4.541 4.320 0.161 0.000 0.224 65 A C -1.630 176.006 177.584 0.086 0.000 1.227 65 A CA -0.048 52.063 52.037 0.124 0.000 0.885 65 A CB 0.591 19.642 19.000 0.085 0.000 0.933 65 A HN -0.654 7.353 8.150 0.063 0.181 0.506 66 D N -0.635 119.804 120.400 0.066 0.000 2.616 66 D HA 0.284 4.964 4.640 0.067 0.000 0.238 66 D C -2.380 173.960 176.300 0.066 0.000 1.354 66 D CA -2.460 51.572 54.000 0.054 0.000 0.970 66 D CB 2.291 43.102 40.800 0.019 0.000 1.369 66 D HN -0.881 7.454 8.370 0.054 0.067 0.585 67 P HA -0.009 4.482 4.420 0.117 0.000 0.237 67 P C -0.478 176.864 177.300 0.071 0.000 1.178 67 P CA 0.467 63.627 63.100 0.101 0.000 0.766 67 P CB 0.685 32.457 31.700 0.119 0.000 0.876 68 A N -0.527 122.323 122.820 0.051 0.000 1.861 68 A HA -0.046 4.295 4.320 0.034 0.000 0.212 68 A C 1.336 178.936 177.584 0.027 0.000 1.199 68 A CA 1.866 53.924 52.037 0.034 0.000 0.613 68 A CB 0.060 19.076 19.000 0.026 0.000 0.846 68 A HN -0.802 7.594 8.150 0.050 -0.216 0.446 69 Q N -2.548 117.266 119.800 0.024 0.000 2.414 69 Q HA -0.007 4.346 4.340 0.022 0.000 0.286 69 Q C -0.859 175.172 176.000 0.051 0.000 0.941 69 Q CA -1.024 54.794 55.803 0.024 0.000 0.951 69 Q CB -1.883 26.858 28.738 0.007 0.000 1.188 69 Q HN -0.133 8.544 8.270 0.021 -0.393 0.418 70 A N -3.025 119.831 122.820 0.060 0.000 2.021 70 A HA 0.021 4.436 4.320 0.159 0.000 0.216 70 A C -0.765 176.849 177.584 0.050 0.000 1.163 70 A CA 0.964 53.060 52.037 0.099 0.000 0.676 70 A CB 1.255 20.310 19.000 0.092 0.000 0.818 70 A HN -0.549 7.519 8.150 0.046 0.109 0.453 71 V N -1.414 118.503 119.914 0.005 0.000 2.318 71 V HA 0.380 4.600 4.120 -0.101 -0.160 0.271 71 V C -0.871 175.212 176.094 -0.017 0.000 1.030 71 V CA -0.679 61.592 62.300 -0.050 0.000 0.844 71 V CB -0.952 30.824 31.823 -0.079 0.000 1.015 71 V HN -0.535 7.664 8.190 0.014 0.000 0.460 72 V N 7.943 127.842 119.914 -0.026 0.000 2.487 72 V HA 0.285 4.433 4.120 0.047 0.000 0.298 72 V C -1.296 174.831 176.094 0.054 0.000 1.028 72 V CA -1.770 60.547 62.300 0.029 0.000 0.860 72 V CB 2.806 34.667 31.823 0.063 0.000 0.991 72 V HN 1.047 9.062 8.190 -0.119 0.104 0.427 73 Q N 8.776 128.652 119.800 0.127 0.000 2.289 73 Q HA -0.112 4.456 4.340 0.153 -0.136 0.273 73 Q C 0.120 176.106 176.000 -0.023 0.000 1.029 73 Q CA 1.027 56.897 55.803 0.113 0.000 0.896 73 Q CB 0.223 29.053 28.738 0.153 0.000 1.182 73 Q HN 0.665 9.007 8.270 0.120 0.000 0.385 74 T N 4.114 118.606 114.554 -0.103 0.000 3.252 74 T HA 0.314 4.631 4.350 -0.056 0.000 0.286 74 T C -0.854 173.775 174.700 -0.118 0.000 1.013 74 T CA -1.196 60.849 62.100 -0.092 0.000 0.914 74 T CB 0.675 69.490 68.868 -0.089 0.000 1.131 74 T HN 0.622 8.649 8.240 -0.174 0.109 0.529 75 G N 0.662 109.365 108.800 -0.162 0.000 2.337 75 G HA2 0.036 3.929 3.960 -0.111 0.000 0.298 75 G HA3 0.036 3.908 3.960 -0.146 0.000 0.298 75 G C -3.307 171.464 174.900 -0.214 0.000 1.335 75 G CA -0.059 44.947 45.100 -0.156 0.000 0.875 75 G HN -0.958 7.159 8.290 -0.189 0.059 0.579 76 P HA -0.070 4.264 4.420 -0.142 0.000 0.264 76 P C -0.540 176.626 177.300 -0.223 0.000 1.236 76 P CA 0.352 63.356 63.100 -0.159 0.000 0.811 76 P CB -0.625 31.013 31.700 -0.103 0.000 0.840 77 N N 1.656 120.172 118.700 -0.307 0.000 2.741 77 N HA -0.422 4.104 4.740 -0.356 0.000 0.250 77 N C -2.076 173.103 175.510 -0.551 0.000 1.115 77 N CA 1.433 54.270 53.050 -0.355 0.000 0.724 77 N CB -0.645 37.759 38.487 -0.140 0.000 1.090 77 N HN 0.260 8.470 8.380 -0.283 0.000 0.558 78 Q N -2.316 117.039 119.800 -0.741 0.000 2.325 78 Q HA 0.675 4.972 4.340 -0.412 -0.203 0.270 78 Q C -1.734 173.826 176.000 -0.733 0.000 1.020 78 Q CA -1.220 54.245 55.803 -0.564 0.000 0.785 78 Q CB 3.048 31.606 28.738 -0.300 0.000 1.259 78 Q HN -0.626 7.088 8.270 -0.715 0.128 0.452 79 Y N 5.622 125.847 120.300 -0.125 0.000 2.361 79 Y HA 0.361 4.946 4.550 -0.135 -0.116 0.337 79 Y C -0.430 175.326 175.900 -0.240 0.000 0.965 79 Y CA -1.989 56.017 58.100 -0.157 0.000 1.091 79 Y CB 3.204 41.580 38.460 -0.140 0.000 1.182 79 Y HN 1.074 9.237 8.280 -0.194 0.000 0.450 80 T N 6.535 121.002 114.554 -0.145 0.000 2.771 80 T HA 0.204 4.523 4.350 -0.321 -0.162 0.291 80 T C -1.261 173.158 174.700 -0.467 0.000 0.954 80 T CA 0.643 62.539 62.100 -0.340 0.000 1.045 80 T CB 0.576 69.198 68.868 -0.410 0.000 0.917 80 T HN 1.108 9.192 8.240 -0.097 0.098 0.484 81 V N 8.509 128.146 119.914 -0.463 0.000 2.357 81 V HA 0.530 4.741 4.120 -0.299 -0.270 0.284 81 V C -1.009 174.927 176.094 -0.263 0.000 1.018 81 V CA -1.301 60.807 62.300 -0.321 0.000 0.841 81 V CB 1.380 33.104 31.823 -0.164 0.000 0.991 81 V HN 0.879 8.683 8.190 -0.447 0.118 0.437 82 Y N 7.884 128.130 120.300 -0.091 0.000 2.404 82 Y HA 0.207 4.935 4.550 0.021 -0.166 0.344 82 Y C 0.249 176.209 175.900 0.101 0.000 0.995 82 Y CA -0.209 57.793 58.100 -0.164 0.000 1.201 82 Y CB -0.119 37.833 38.460 -0.847 0.000 1.151 82 Y HN 0.462 8.500 8.280 -0.228 0.105 0.517 83 V N 4.557 124.754 119.914 0.472 0.000 2.409 83 V HA 0.288 4.804 4.120 0.319 -0.204 0.291 83 V C -1.538 174.788 176.094 0.387 0.000 1.020 83 V CA -1.148 61.366 62.300 0.357 0.000 0.848 83 V CB 2.104 34.021 31.823 0.158 0.000 0.990 83 V HN 0.856 9.268 8.190 0.569 0.120 0.430 84 L N 7.800 129.181 121.223 0.264 0.000 2.265 84 L HA 0.577 5.033 4.340 -0.041 -0.140 0.289 84 L C -2.019 174.620 176.870 -0.385 0.000 1.033 84 L CA -1.811 53.026 54.840 -0.005 0.000 0.814 84 L CB 2.517 44.622 42.059 0.077 0.000 1.203 84 L HN 1.086 9.340 8.230 0.231 0.114 0.423 85 A N 7.938 130.563 122.820 -0.326 0.000 2.582 85 A HA 0.601 4.510 4.320 -0.927 -0.146 0.336 85 A C -1.171 176.046 177.584 -0.611 0.000 1.445 85 A CA -1.873 49.804 52.037 -0.600 0.000 0.997 85 A CB -0.049 18.789 19.000 -0.270 0.000 1.148 85 A HN 0.840 8.874 8.150 -0.192 0.000 0.514 86 F N 1.488 121.204 119.950 -0.389 0.000 2.363 86 F HA 0.662 5.244 4.527 -0.170 -0.157 0.332 86 F C 0.434 175.978 175.800 -0.427 0.000 1.039 86 F CA -4.067 53.765 58.000 -0.280 0.000 1.127 86 F CB 0.647 39.565 39.000 -0.137 0.000 1.701 86 F HN -0.600 6.772 8.300 -1.547 0.000 0.532 87 A N -0.218 122.632 122.820 0.051 0.000 2.507 87 A HA -0.235 3.768 4.320 -0.529 0.000 0.281 87 A C -1.048 176.413 177.584 -0.205 0.000 1.154 87 A CA 0.687 52.535 52.037 -0.315 0.000 0.828 87 A CB -1.702 17.149 19.000 -0.249 0.000 1.069 87 A HN -0.009 8.268 8.150 0.137 -0.045 0.522 88 F N -3.750 116.199 119.950 -0.002 0.000 3.084 88 F HA -0.449 4.060 4.527 -0.030 0.000 0.286 88 F C -0.853 174.951 175.800 0.006 0.000 0.855 88 F CA 0.696 58.689 58.000 -0.012 0.000 1.091 88 F CB -2.508 36.504 39.000 0.020 0.000 1.177 88 F HN 0.163 8.069 8.300 -0.656 0.000 0.542 89 G N -4.324 104.495 108.800 0.032 0.000 2.684 89 G HA2 0.201 4.279 3.960 0.198 0.000 0.290 89 G HA3 0.201 4.505 3.960 0.573 0.000 0.290 89 G C -3.297 171.303 174.900 -0.500 0.000 1.425 89 G CA -0.419 44.765 45.100 0.140 0.000 0.822 89 G HN -0.714 7.344 8.290 -0.171 0.130 0.482 90 Y N -2.095 118.143 120.300 -0.104 0.000 2.421 90 Y HA 0.426 4.835 4.550 -0.546 -0.187 0.339 90 Y C -1.428 174.360 175.900 -0.187 0.000 0.996 90 Y CA -1.087 56.848 58.100 -0.275 0.000 1.046 90 Y CB 3.342 41.782 38.460 -0.034 0.000 1.226 90 Y HN -0.053 8.367 8.280 0.233 0.000 0.445 91 Q N 3.499 123.204 119.800 -0.158 0.000 2.340 91 Q HA 0.564 5.009 4.340 0.175 0.000 0.268 91 Q C -2.539 173.554 176.000 0.156 0.000 1.031 91 Q CA -4.062 51.788 55.803 0.080 0.000 0.804 91 Q CB 4.159 32.999 28.738 0.169 0.000 1.286 91 Q HN 0.817 8.768 8.270 -0.343 0.113 0.448 92 P HA 0.114 4.640 4.420 0.177 0.000 0.279 92 P C -2.126 175.271 177.300 0.162 0.000 1.276 92 P CA -0.655 62.543 63.100 0.162 0.000 0.801 92 P CB 1.527 33.305 31.700 0.130 0.000 1.127 93 N N -3.196 115.592 118.700 0.146 0.000 2.406 93 N HA 0.155 5.047 4.740 0.118 -0.081 0.283 93 N C -2.323 173.246 175.510 0.098 0.000 1.074 93 N CA -1.689 51.439 53.050 0.131 0.000 0.916 93 N CB 1.676 40.263 38.487 0.166 0.000 1.639 93 N HN -0.097 8.367 8.380 0.141 0.000 0.485 94 P HA 0.308 4.908 4.420 0.069 -0.140 0.278 94 P C -1.300 176.038 177.300 0.064 0.000 1.238 94 P CA -0.484 62.653 63.100 0.061 0.000 0.794 94 P CB 1.423 33.145 31.700 0.037 0.000 0.955 95 I N 2.160 122.773 120.570 0.071 0.000 2.372 95 I HA -0.086 4.148 4.170 0.107 0.000 0.298 95 I C -0.654 175.495 176.117 0.053 0.000 1.137 95 I CA 0.288 61.648 61.300 0.100 0.000 1.314 95 I CB -1.283 36.822 38.000 0.175 0.000 1.444 95 I HN 0.565 8.713 8.210 0.059 0.098 0.541 96 E N 9.262 129.477 120.200 0.025 0.000 2.194 96 E HA 0.664 5.324 4.350 -0.039 -0.333 0.284 96 E C -0.469 176.105 176.600 -0.044 0.000 1.035 96 E CA -0.721 55.666 56.400 -0.021 0.000 0.836 96 E CB 0.914 30.600 29.700 -0.024 0.000 1.070 96 E HN -0.012 8.370 8.360 0.035 0.000 0.401 97 V N -0.983 118.883 119.914 -0.080 0.000 2.925 97 V HA 0.669 4.713 4.120 -0.127 0.000 0.311 97 V C -2.564 173.462 176.094 -0.114 0.000 1.104 97 V CA -4.390 57.852 62.300 -0.097 0.000 0.954 97 V CB 2.700 34.507 31.823 -0.027 0.000 1.022 97 V HN 0.079 8.204 8.190 -0.109 0.000 0.427 98 P HA 0.217 4.600 4.420 -0.062 0.000 0.278 98 P C -0.606 176.713 177.300 0.032 0.000 1.238 98 P CA -0.903 62.160 63.100 -0.061 0.000 0.794 98 P CB 0.639 32.276 31.700 -0.105 0.000 0.955 99 Q N 1.334 121.164 119.800 0.051 0.000 2.221 99 Q HA -0.193 4.313 4.340 0.194 -0.050 0.242 99 Q C 0.879 176.940 176.000 0.103 0.000 0.940 99 Q CA -0.394 55.481 55.803 0.120 0.000 0.896 99 Q CB 0.792 29.601 28.738 0.119 0.000 1.226 99 Q HN -0.321 7.964 8.270 0.024 0.000 0.463 100 G N -0.560 108.302 108.800 0.104 0.000 2.159 100 G HA2 -0.480 3.498 3.960 0.030 0.000 0.256 100 G HA3 -0.480 3.508 3.960 0.047 0.000 0.256 100 G C -1.511 173.416 174.900 0.045 0.000 0.977 100 G CA -0.179 44.953 45.100 0.054 0.000 0.652 100 G HN 0.814 9.079 8.290 0.136 0.107 0.531 101 A N -1.035 121.838 122.820 0.089 0.000 2.384 101 A HA 0.169 4.501 4.320 0.021 0.000 0.312 101 A C -2.423 175.194 177.584 0.054 0.000 1.113 101 A CA -1.367 50.722 52.037 0.087 0.000 0.779 101 A CB 2.800 21.959 19.000 0.264 0.000 1.307 101 A HN -0.683 7.480 8.150 0.124 0.061 0.436 102 E N 1.668 121.854 120.200 -0.024 0.000 2.105 102 E HA 0.291 4.774 4.350 -0.006 -0.136 0.285 102 E C -0.916 175.660 176.600 -0.040 0.000 1.055 102 E CA -1.077 55.301 56.400 -0.036 0.000 0.843 102 E CB 1.021 30.675 29.700 -0.077 0.000 1.067 102 E HN 0.039 8.350 8.360 -0.081 0.000 0.398 103 I N 8.154 128.705 120.570 -0.031 0.000 2.312 103 I HA 0.421 4.722 4.170 -0.151 -0.222 0.290 103 I C -0.891 175.046 176.117 -0.301 0.000 1.008 103 I CA -0.901 60.276 61.300 -0.205 0.000 1.226 103 I CB 1.124 38.912 38.000 -0.354 0.000 1.371 103 I HN 1.116 9.343 8.210 0.029 0.000 0.468 104 V N 8.940 128.684 119.914 -0.282 0.000 2.322 104 V HA 0.047 4.233 4.120 -0.083 -0.116 0.258 104 V C -0.738 175.210 176.094 -0.244 0.000 1.074 104 V CA -0.077 62.109 62.300 -0.190 0.000 0.909 104 V CB -0.903 30.834 31.823 -0.144 0.000 1.090 104 V HN 0.864 8.782 8.190 -0.255 0.118 0.486 105 F N 9.586 129.523 119.950 -0.021 0.000 2.472 105 F HA 0.224 4.864 4.527 -0.086 -0.164 0.364 105 F C -0.289 175.465 175.800 -0.076 0.000 1.090 105 F CA -0.146 57.812 58.000 -0.070 0.000 1.188 105 F CB 0.664 39.617 39.000 -0.078 0.000 1.105 105 F HN 1.029 9.382 8.300 0.088 0.000 0.536 106 K N 5.320 125.807 120.400 0.145 0.000 2.530 106 K HA 0.495 5.109 4.320 0.185 -0.184 0.230 106 K C -1.061 175.758 176.600 0.366 0.000 1.002 106 K CA -0.950 55.486 56.287 0.248 0.000 1.014 106 K CB 0.911 33.618 32.500 0.345 0.000 1.286 106 K HN 0.866 9.184 8.250 0.114 0.000 0.480 107 I N 5.765 126.391 120.570 0.093 0.000 2.392 107 I HA 0.991 5.540 4.170 0.128 -0.302 0.295 107 I C -0.885 175.197 176.117 -0.058 0.000 0.985 107 I CA -1.177 60.110 61.300 -0.021 0.000 1.221 107 I CB 1.757 39.522 38.000 -0.392 0.000 1.366 107 I HN 0.385 8.600 8.210 0.009 0.000 0.467 108 T N 5.996 120.441 114.554 -0.181 0.000 2.883 108 T HA 0.694 5.096 4.350 -0.188 -0.164 0.301 108 T C -2.137 172.428 174.700 -0.225 0.000 1.158 108 T CA -1.805 60.110 62.100 -0.309 0.000 1.007 108 T CB 2.473 70.923 68.868 -0.696 0.000 1.186 108 T HN 0.565 8.719 8.240 -0.144 0.000 0.499 109 S N 1.828 117.442 115.700 -0.144 0.000 2.482 109 S HA 0.891 5.483 4.470 -0.041 -0.147 0.303 109 S C -1.842 172.721 174.600 -0.063 0.000 1.091 109 S CA -4.314 53.865 58.200 -0.035 0.000 1.057 109 S CB 1.475 64.743 63.200 0.114 0.000 1.031 109 S HN -0.161 8.057 8.310 -0.152 0.000 0.485 110 P HA 0.364 4.850 4.420 -0.048 -0.095 0.267 110 P C -1.073 176.229 177.300 0.003 0.000 1.289 110 P CA 0.199 63.294 63.100 -0.010 0.000 0.866 110 P CB 0.861 32.586 31.700 0.043 0.000 1.309 111 D N -1.404 119.005 120.400 0.015 0.000 3.100 111 D HA 0.036 4.660 4.640 -0.027 0.000 0.197 111 D C -0.623 175.629 176.300 -0.080 0.000 1.362 111 D CA 0.036 54.025 54.000 -0.018 0.000 1.477 111 D CB 0.781 41.579 40.800 -0.003 0.000 1.048 111 D HN -0.390 7.949 8.370 0.048 0.060 0.186 112 V N -4.486 115.328 119.914 -0.166 0.000 3.345 112 V HA 0.470 4.481 4.120 -0.181 0.000 0.308 112 V C -0.442 175.373 176.094 -0.466 0.000 1.168 112 V CA -2.334 59.796 62.300 -0.282 0.000 1.024 112 V CB 2.322 33.960 31.823 -0.308 0.000 1.211 112 V HN -0.233 7.880 8.190 -0.128 0.000 0.461 113 I N -2.328 118.008 120.570 -0.389 0.000 2.692 113 I HA 0.042 4.205 4.170 -0.209 -0.118 0.284 113 I C -0.099 175.697 176.117 -0.535 0.000 1.159 113 I CA 1.103 62.214 61.300 -0.316 0.000 1.423 113 I CB 0.111 38.026 38.000 -0.141 0.000 1.380 113 I HN -0.116 7.924 8.210 -0.283 0.000 0.580 114 H N 3.886 122.972 119.070 0.028 0.000 2.943 114 H HA 0.534 5.151 4.556 0.103 0.000 0.323 114 H C -1.004 174.415 175.328 0.152 0.000 1.296 114 H CA -1.347 54.754 56.048 0.089 0.000 1.155 114 H CB 4.396 34.194 29.762 0.060 0.000 1.882 114 H HN 0.897 9.074 8.280 -0.001 0.102 0.553 115 G N -2.995 106.039 108.800 0.390 0.000 2.682 115 G HA2 0.394 4.607 3.960 0.263 0.000 0.300 115 G HA3 0.394 4.810 3.960 0.261 -0.299 0.300 115 G C -3.166 171.949 174.900 0.359 0.000 1.391 115 G CA -0.399 44.888 45.100 0.312 0.000 0.990 115 G HN -0.188 8.386 8.290 0.474 0.000 0.501 116 F N 3.058 123.071 119.950 0.105 0.000 2.334 116 F HA 0.244 4.748 4.527 -0.038 0.000 0.343 116 F C -1.722 174.071 175.800 -0.013 0.000 1.136 116 F CA -1.474 56.525 58.000 -0.002 0.000 1.237 116 F CB 0.974 39.942 39.000 -0.053 0.000 1.525 116 F HN 0.859 9.359 8.300 0.333 0.000 0.528 117 H N 7.581 126.523 119.070 -0.213 0.000 2.700 117 H HA 0.605 5.347 4.556 -0.165 -0.285 0.269 117 H C -0.940 174.174 175.328 -0.355 0.000 1.222 117 H CA -2.868 53.054 56.048 -0.210 0.000 1.254 117 H CB 1.353 31.053 29.762 -0.104 0.000 1.413 117 H HN -0.134 8.117 8.280 -0.049 0.000 0.507 118 V N 8.212 127.844 119.914 -0.470 0.000 2.415 118 V HA -0.145 3.745 4.120 -0.585 -0.121 0.267 118 V C -0.281 175.541 176.094 -0.454 0.000 1.042 118 V CA 0.064 62.052 62.300 -0.520 0.000 1.000 118 V CB -0.916 30.621 31.823 -0.477 0.000 1.015 118 V HN 0.112 8.100 8.190 -0.337 0.000 0.478 119 E N 8.847 128.774 120.200 -0.454 0.000 2.406 119 E HA -0.271 3.794 4.350 -0.474 0.000 0.258 119 E C 0.149 176.711 176.600 -0.064 0.000 1.043 119 E CA 1.290 57.480 56.400 -0.351 0.000 0.929 119 E CB 0.300 29.789 29.700 -0.352 0.000 0.969 119 E HN 0.238 8.309 8.360 -0.482 0.000 0.462 120 G N 4.944 113.733 108.800 -0.018 0.000 2.184 120 G HA2 -0.302 3.714 3.960 0.092 0.000 0.206 120 G HA3 -0.302 3.829 3.960 0.284 0.000 0.206 120 G C -1.135 173.888 174.900 0.206 0.000 0.995 120 G CA -0.134 45.062 45.100 0.160 0.000 0.651 120 G HN 0.393 8.624 8.290 -0.099 0.000 0.511 121 T N -4.677 109.892 114.554 0.025 0.000 2.693 121 T HA 0.419 4.813 4.350 0.074 0.000 0.278 121 T C -1.713 172.965 174.700 -0.038 0.000 0.994 121 T CA -2.611 59.453 62.100 -0.060 0.000 1.033 121 T CB 2.817 71.409 68.868 -0.460 0.000 1.342 121 T HN -0.615 7.538 8.240 -0.057 0.053 0.538 122 N N -1.187 117.506 118.700 -0.012 0.000 2.235 122 N HA 0.209 4.988 4.740 0.065 0.000 0.209 122 N C -0.649 174.839 175.510 -0.036 0.000 1.122 122 N CA -0.093 52.992 53.050 0.058 0.000 0.845 122 N CB 0.906 39.498 38.487 0.174 0.000 1.004 122 N HN -0.095 8.309 8.380 0.041 0.000 0.499 123 I N 1.327 121.749 120.570 -0.247 0.000 2.347 123 I HA -0.172 3.922 4.170 -0.127 0.000 0.294 123 I C -1.386 174.742 176.117 0.018 0.000 1.090 123 I CA 0.520 61.698 61.300 -0.203 0.000 1.314 123 I CB -0.675 37.080 38.000 -0.409 0.000 1.423 123 I HN -0.800 7.094 8.210 -0.383 0.087 0.503 124 N N 8.269 126.995 118.700 0.044 0.000 2.707 124 N HA 0.197 5.101 4.740 0.090 -0.110 0.249 124 N C -1.863 173.664 175.510 0.028 0.000 1.299 124 N CA -0.311 52.758 53.050 0.031 0.000 0.769 124 N CB 1.106 39.530 38.487 -0.106 0.000 1.236 124 N HN 0.189 8.582 8.380 0.022 0.000 0.524 125 V N 2.959 122.926 119.914 0.088 0.000 2.769 125 V HA 0.346 4.495 4.120 0.050 0.000 0.312 125 V C -2.091 174.071 176.094 0.113 0.000 1.061 125 V CA -3.176 59.173 62.300 0.083 0.000 0.931 125 V CB 4.529 36.399 31.823 0.078 0.000 1.010 125 V HN -0.290 7.986 8.190 0.144 0.000 0.433 126 E N 6.377 126.624 120.200 0.079 0.000 2.331 126 E HA 0.058 4.478 4.350 0.117 0.000 0.272 126 E C -1.272 175.382 176.600 0.089 0.000 1.036 126 E CA -0.005 56.448 56.400 0.088 0.000 0.864 126 E CB 0.928 30.659 29.700 0.051 0.000 1.035 126 E HN 0.349 8.742 8.360 0.055 0.000 0.408 127 V N 3.912 123.897 119.914 0.118 0.000 2.304 127 V HA 0.321 4.474 4.120 0.054 0.000 0.278 127 V C -1.208 174.918 176.094 0.053 0.000 1.018 127 V CA -1.181 61.178 62.300 0.098 0.000 0.814 127 V CB -0.272 31.659 31.823 0.180 0.000 1.021 127 V HN 0.772 8.950 8.190 0.146 0.099 0.440 128 L N 7.345 128.571 121.223 0.006 0.000 2.399 128 L HA 0.457 4.777 4.340 -0.034 0.000 0.265 128 L C -1.862 174.980 176.870 -0.048 0.000 1.089 128 L CA -2.983 51.842 54.840 -0.026 0.000 0.802 128 L CB 0.022 42.066 42.059 -0.026 0.000 1.180 128 L HN 0.061 8.292 8.230 0.002 0.000 0.454 129 P HA -0.170 4.326 4.420 -0.066 -0.116 0.270 129 P C 0.640 177.893 177.300 -0.080 0.000 1.242 129 P CA 0.234 63.292 63.100 -0.070 0.000 0.768 129 P CB -0.371 31.288 31.700 -0.069 0.000 0.820 130 G N 5.909 114.641 108.800 -0.114 0.000 2.162 130 G HA2 -0.522 3.336 3.960 -0.170 0.000 0.260 130 G HA3 -0.522 3.382 3.960 -0.094 0.000 0.260 130 G C -1.312 173.511 174.900 -0.129 0.000 0.976 130 G CA 0.376 45.399 45.100 -0.129 0.000 0.655 130 G HN 0.952 9.057 8.290 -0.131 0.105 0.533 131 E N 0.797 120.925 120.200 -0.120 0.000 2.158 131 E HA 0.575 5.004 4.350 -0.074 -0.123 0.271 131 E C -0.326 176.208 176.600 -0.109 0.000 0.911 131 E CA -2.597 53.750 56.400 -0.088 0.000 0.767 131 E CB 2.129 31.800 29.700 -0.048 0.000 1.120 131 E HN -0.627 7.596 8.360 -0.116 0.068 0.405 132 V N 9.706 129.571 119.914 -0.081 0.000 2.339 132 V HA 0.150 4.379 4.120 -0.101 -0.170 0.261 132 V C -0.409 175.706 176.094 0.036 0.000 1.058 132 V CA -0.678 61.602 62.300 -0.033 0.000 0.897 132 V CB -1.010 30.858 31.823 0.076 0.000 1.052 132 V HN 0.816 8.974 8.190 -0.053 0.000 0.480 133 S N 11.104 126.816 115.700 0.020 0.000 2.422 133 S HA 0.092 4.582 4.470 0.033 0.000 0.283 133 S C -0.769 173.862 174.600 0.053 0.000 1.163 133 S CA 0.117 58.335 58.200 0.029 0.000 1.054 133 S CB 0.249 63.455 63.200 0.011 0.000 0.967 133 S HN 0.898 9.202 8.310 -0.010 0.000 0.499 134 T N 9.279 123.875 114.554 0.069 0.000 2.744 134 T HA 0.662 5.311 4.350 0.098 -0.240 0.291 134 T C -1.247 173.501 174.700 0.080 0.000 0.957 134 T CA -0.046 62.103 62.100 0.083 0.000 1.002 134 T CB 0.776 69.693 68.868 0.081 0.000 0.919 134 T HN 0.279 8.556 8.240 0.061 0.000 0.468 135 V N 6.629 126.611 119.914 0.113 0.000 2.686 135 V HA 0.340 4.525 4.120 0.107 0.000 0.306 135 V C -2.105 174.107 176.094 0.196 0.000 1.065 135 V CA -1.530 60.855 62.300 0.143 0.000 0.894 135 V CB 3.626 35.537 31.823 0.147 0.000 1.004 135 V HN 1.119 9.282 8.190 0.135 0.108 0.424 136 R N 6.046 126.641 120.500 0.158 0.000 2.207 136 R HA 0.471 5.063 4.340 0.115 -0.183 0.334 136 R C -1.223 175.220 176.300 0.238 0.000 1.013 136 R CA -1.122 55.064 56.100 0.145 0.000 0.858 136 R CB 0.870 31.214 30.300 0.072 0.000 1.094 136 R HN 0.379 8.645 8.270 0.126 0.079 0.457 137 Y N 6.112 126.477 120.300 0.108 0.000 2.562 137 Y HA 0.281 4.852 4.550 0.035 0.000 0.343 137 Y C -2.047 173.894 175.900 0.068 0.000 1.025 137 Y CA -1.041 57.110 58.100 0.086 0.000 1.082 137 Y CB 5.119 43.676 38.460 0.162 0.000 1.264 137 Y HN 0.876 9.321 8.280 0.276 0.000 0.478 138 T N 5.280 119.564 114.554 -0.450 0.000 2.963 138 T HA 0.382 4.921 4.350 -0.004 -0.192 0.328 138 T C -1.475 173.036 174.700 -0.316 0.000 1.048 138 T CA -1.177 60.800 62.100 -0.205 0.000 1.033 138 T CB 1.317 70.137 68.868 -0.080 0.000 1.010 138 T HN -0.062 7.453 8.240 -1.208 0.000 0.469 139 F N 6.930 126.857 119.950 -0.039 0.000 2.506 139 F HA -0.101 4.434 4.527 0.013 0.000 0.371 139 F C -0.010 175.794 175.800 0.007 0.000 1.078 139 F CA 1.019 59.032 58.000 0.022 0.000 1.195 139 F CB 0.503 39.557 39.000 0.091 0.000 1.099 139 F HN 0.634 9.142 8.300 0.346 0.000 0.548 140 K N 4.564 125.059 120.400 0.159 0.000 2.373 140 K HA 0.110 4.492 4.320 0.103 0.000 0.202 140 K C -1.378 175.317 176.600 0.158 0.000 1.025 140 K CA -0.055 56.302 56.287 0.117 0.000 1.115 140 K CB 0.904 33.435 32.500 0.051 0.000 0.858 140 K HN 0.426 8.743 8.250 0.111 0.000 0.525 141 R N -2.768 117.886 120.500 0.257 0.000 2.535 141 R HA 0.382 4.826 4.340 0.174 0.000 0.274 141 R C -2.961 173.532 176.300 0.322 0.000 1.090 141 R CA -2.839 53.412 56.100 0.251 0.000 0.930 141 R CB 0.678 31.126 30.300 0.247 0.000 1.223 141 R HN -0.536 7.881 8.270 0.361 0.070 0.441 142 P HA 0.014 4.510 4.420 0.127 0.000 0.289 142 P C 0.106 177.522 177.300 0.193 0.000 1.299 142 P CA -0.456 62.740 63.100 0.160 0.000 0.766 142 P CB 0.735 32.480 31.700 0.075 0.000 1.226 143 G N -3.139 105.728 108.800 0.111 0.000 2.371 143 G HA2 -0.209 3.733 3.960 -0.029 0.000 0.663 143 G HA3 -0.209 3.695 3.960 -0.093 0.000 0.663 143 G C -2.982 171.916 174.900 -0.004 0.000 1.311 143 G CA -0.650 44.448 45.100 -0.003 0.000 0.985 143 G HN -0.531 7.803 8.290 0.073 0.000 0.566 144 E N 0.140 120.253 120.200 -0.144 0.000 2.156 144 E HA 0.575 5.118 4.350 0.035 -0.172 0.279 144 E C -0.879 175.587 176.600 -0.224 0.000 0.965 144 E CA -0.638 55.712 56.400 -0.084 0.000 0.789 144 E CB 1.298 30.954 29.700 -0.073 0.000 1.098 144 E HN 0.017 8.261 8.360 -0.194 0.000 0.397 145 Y N 3.936 124.186 120.300 -0.084 0.000 2.429 145 Y HA 0.168 4.661 4.550 -0.095 0.000 0.342 145 Y C -1.190 174.605 175.900 -0.174 0.000 1.004 145 Y CA -0.659 57.379 58.100 -0.104 0.000 1.075 145 Y CB 2.921 41.352 38.460 -0.048 0.000 1.214 145 Y HN 1.098 9.404 8.280 0.230 0.112 0.455 146 R N 2.067 122.501 120.500 -0.109 0.000 2.393 146 R HA 0.689 5.105 4.340 -0.184 -0.186 0.310 146 R C -0.998 175.044 176.300 -0.430 0.000 0.968 146 R CA -2.006 53.948 56.100 -0.244 0.000 0.867 146 R CB 2.273 32.414 30.300 -0.264 0.000 1.124 146 R HN 0.676 8.874 8.270 -0.119 0.000 0.450 147 I N 5.609 125.873 120.570 -0.509 0.000 2.371 147 I HA -0.040 3.818 4.170 -0.701 -0.110 0.290 147 I C -1.169 174.591 176.117 -0.594 0.000 1.028 147 I CA 0.255 61.138 61.300 -0.696 0.000 1.345 147 I CB 0.445 37.785 38.000 -1.101 0.000 1.407 147 I HN 0.744 8.582 8.210 -0.409 0.127 0.501 148 I N 6.772 127.017 120.570 -0.542 0.000 2.312 148 I HA 0.202 4.114 4.170 -0.429 0.000 0.290 148 I C -0.842 175.293 176.117 0.030 0.000 1.008 148 I CA -0.965 60.128 61.300 -0.345 0.000 1.226 148 I CB 1.051 38.836 38.000 -0.359 0.000 1.371 148 I HN 0.792 8.553 8.210 -0.552 0.118 0.468 149 C N 10.756 130.200 119.300 0.241 0.000 2.218 149 C HA 0.214 5.089 4.460 0.314 -0.227 0.353 149 C C 0.688 175.913 174.990 0.392 0.000 1.070 149 C CA -1.655 57.572 59.018 0.348 0.000 1.497 149 C CB -2.387 25.627 27.740 0.457 0.000 1.951 149 C HN 0.143 8.583 8.230 0.350 0.000 0.493 150 N N 6.718 125.616 118.700 0.331 0.000 2.149 150 N HA -0.326 4.632 4.740 0.364 0.000 0.188 150 N C -0.099 175.657 175.510 0.411 0.000 1.019 150 N CA 2.431 55.685 53.050 0.340 0.000 0.857 150 N CB -0.419 38.181 38.487 0.189 0.000 0.997 150 N HN -0.138 8.404 8.380 0.271 0.000 0.426 151 Q N -1.006 118.979 119.800 0.308 0.000 2.332 151 Q HA -0.090 4.315 4.340 0.108 0.000 0.263 151 Q C 0.158 176.189 176.000 0.051 0.000 0.979 151 Q CA 0.238 56.140 55.803 0.165 0.000 0.885 151 Q CB 0.486 29.290 28.738 0.110 0.000 1.218 151 Q HN -0.480 7.964 8.270 0.290 0.000 0.405 152 Y N 5.499 125.567 120.300 -0.387 0.000 2.641 152 Y HA -0.297 3.152 4.550 -1.835 0.000 0.351 152 Y C -0.944 174.794 175.900 -0.271 0.000 1.269 152 Y CA 1.453 59.131 58.100 -0.704 0.000 1.485 152 Y CB 1.184 39.413 38.460 -0.385 0.000 1.364 152 Y HN 0.044 8.316 8.280 -0.014 0.000 0.651 153 C N -1.175 117.538 119.300 -0.979 0.000 2.782 153 C HA -0.037 4.061 4.460 -0.603 0.000 0.385 153 C C -1.461 173.275 174.990 -0.423 0.000 0.901 153 C CA -1.767 56.900 59.018 -0.586 0.000 1.234 153 C CB 0.747 28.366 27.740 -0.200 0.000 1.497 153 C HN 0.072 7.183 8.230 -1.864 0.000 0.530 154 G N 2.023 110.486 108.800 -0.561 0.000 2.750 154 G HA2 -0.304 3.640 3.960 -0.027 0.000 0.228 154 G HA3 -0.304 3.841 3.960 0.308 0.000 0.228 154 G C -0.083 174.841 174.900 0.040 0.000 1.367 154 G CA 0.171 45.242 45.100 -0.049 0.000 0.871 154 G HN -0.180 7.630 8.290 -0.801 0.000 0.560 155 L N -0.961 120.354 121.223 0.153 0.000 2.395 155 L HA -0.047 4.420 4.340 0.212 0.000 0.218 155 L C 0.983 177.894 176.870 0.068 0.000 1.130 155 L CA 1.648 56.566 54.840 0.130 0.000 0.826 155 L CB 0.068 42.166 42.059 0.065 0.000 0.941 155 L HN 0.231 8.561 8.230 0.166 0.000 0.451 156 G N -4.764 104.022 108.800 -0.023 0.000 3.820 156 G HA2 0.200 4.228 3.960 -0.130 0.000 0.293 156 G HA3 0.200 3.811 3.960 -0.582 0.000 0.293 156 G C -0.058 174.903 174.900 0.101 0.000 1.152 156 G CA -0.719 44.267 45.100 -0.189 0.000 0.921 156 G HN -0.165 8.109 8.290 0.043 0.042 0.544 157 H N 1.659 120.849 119.070 0.199 0.000 2.457 157 H HA -0.255 4.519 4.556 0.364 0.000 0.294 157 H C 1.445 176.880 175.328 0.178 0.000 1.064 157 H CA 2.539 58.728 56.048 0.236 0.000 1.330 157 H CB 0.503 30.336 29.762 0.118 0.000 1.395 157 H HN -0.666 7.737 8.280 0.342 0.082 0.541 158 Q N -1.703 117.951 119.800 -0.244 0.000 2.378 158 Q HA -0.168 3.874 4.340 -0.497 0.000 0.205 158 Q C 0.016 175.738 176.000 -0.463 0.000 0.954 158 Q CA 1.827 57.422 55.803 -0.347 0.000 0.901 158 Q CB -0.815 27.833 28.738 -0.150 0.000 0.981 158 Q HN 0.439 8.673 8.270 -0.011 0.029 0.483 159 N N -1.120 117.369 118.700 -0.352 0.000 2.236 159 N HA 0.095 4.351 4.740 -0.806 0.000 0.196 159 N C -0.784 174.572 175.510 -0.256 0.000 1.114 159 N CA -0.611 52.164 53.050 -0.458 0.000 0.859 159 N CB 1.464 39.779 38.487 -0.285 0.000 0.982 159 N HN -0.634 7.468 8.380 -0.197 0.160 0.493 160 M N 2.977 122.566 119.600 -0.018 0.000 3.254 160 M HA -0.038 4.597 4.480 0.258 0.000 0.257 160 M C -2.439 174.185 176.300 0.540 0.000 1.490 160 M CA 0.343 55.802 55.300 0.266 0.000 1.620 160 M CB -1.487 31.302 32.600 0.316 0.000 1.157 160 M HN -0.858 7.213 8.290 -0.063 0.181 0.541 161 F N 4.080 124.117 119.950 0.146 0.000 2.382 161 F HA 0.937 5.778 4.527 0.037 -0.292 0.361 161 F C 0.091 175.940 175.800 0.082 0.000 1.109 161 F CA -4.835 53.208 58.000 0.071 0.000 1.031 161 F CB 1.045 40.048 39.000 0.005 0.000 1.234 161 F HN -0.124 8.327 8.300 0.312 0.036 0.445 162 G N 2.215 111.079 108.800 0.107 0.000 2.562 162 G HA2 0.414 4.518 3.960 0.241 0.000 0.275 162 G HA3 0.414 4.127 3.960 -0.412 0.000 0.275 162 G C -1.284 173.556 174.900 -0.099 0.000 1.196 162 G CA -0.829 44.258 45.100 -0.022 0.000 0.908 162 G HN 0.079 8.323 8.290 -0.076 0.000 0.524 163 T N 2.965 117.498 114.554 -0.035 0.000 2.792 163 T HA 0.554 5.003 4.350 -0.052 -0.130 0.280 163 T C -1.350 173.331 174.700 -0.032 0.000 0.990 163 T CA -0.242 61.842 62.100 -0.027 0.000 0.960 163 T CB 1.673 70.557 68.868 0.027 0.000 0.939 163 T HN 0.736 9.417 8.240 0.025 -0.426 0.439 164 I N 7.567 128.117 120.570 -0.034 0.000 2.465 164 I HA 0.175 4.531 4.170 -0.006 -0.190 0.291 164 I C -2.351 173.772 176.117 0.011 0.000 1.014 164 I CA -0.989 60.300 61.300 -0.018 0.000 1.093 164 I CB 3.034 41.000 38.000 -0.057 0.000 1.267 164 I HN 1.196 9.389 8.210 -0.028 0.000 0.431 165 V N 8.137 128.035 119.914 -0.027 0.000 2.357 165 V HA 0.423 4.716 4.120 0.012 -0.166 0.281 165 V C -1.367 174.663 176.094 -0.107 0.000 1.015 165 V CA -1.181 61.100 62.300 -0.031 0.000 0.827 165 V CB 1.659 33.473 31.823 -0.015 0.000 1.018 165 V HN 0.760 8.808 8.190 -0.028 0.126 0.432 166 V N 7.960 127.770 119.914 -0.174 0.000 2.461 166 V HA 0.624 4.803 4.120 -0.271 -0.222 0.275 166 V C -1.139 174.896 176.094 -0.098 0.000 1.047 166 V CA -1.828 60.316 62.300 -0.261 0.000 0.955 166 V CB 2.009 33.500 31.823 -0.553 0.000 0.988 166 V HN 0.014 8.152 8.190 -0.087 0.000 0.471 167 K N 9.198 129.549 120.400 -0.081 0.000 2.249 167 K HA 0.064 4.365 4.320 -0.032 0.000 0.280 167 K C -0.843 175.747 176.600 -0.016 0.000 1.033 167 K CA -1.218 55.044 56.287 -0.042 0.000 0.946 167 K CB 0.057 32.527 32.500 -0.051 0.000 1.005 167 K HN 0.726 8.796 8.250 -0.104 0.118 0.469 168 E N 0.000 120.199 120.200 -0.001 0.000 2.725 168 E HA 0.000 4.366 4.350 0.027 0.000 0.291 168 E CA 0.000 56.409 56.400 0.014 0.000 0.976 168 E CB 0.000 29.711 29.700 0.019 0.000 0.812 168 E HN 0.000 8.357 8.360 -0.005 0.000 0.440