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 2kdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.590 177.584 0.010 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 D N -1.033 119.372 120.400 0.009 0.000 2.689 2 D HA -0.273 4.371 4.640 0.006 0.000 0.237 2 D C -0.988 175.319 176.300 0.011 0.000 1.148 2 D CA 0.590 54.594 54.000 0.007 0.000 0.656 2 D CB -0.284 40.519 40.800 0.004 0.000 1.050 2 D HN 0.155 8.530 8.370 0.008 0.000 0.426 3 Q N -0.801 119.007 119.800 0.014 0.000 2.259 3 Q HA -0.008 4.347 4.340 0.024 0.000 0.246 3 Q C 0.121 176.135 176.000 0.023 0.000 0.920 3 Q CA -0.206 55.609 55.803 0.021 0.000 0.895 3 Q CB 1.038 29.788 28.738 0.020 0.000 1.220 3 Q HN -0.302 7.975 8.270 0.012 0.000 0.439 4 L N 3.845 125.090 121.223 0.036 0.000 2.474 4 L HA -0.066 4.296 4.340 0.037 0.000 0.259 4 L C 0.705 177.587 176.870 0.021 0.000 1.232 4 L CA 0.018 54.883 54.840 0.041 0.000 0.821 4 L CB 0.852 42.960 42.059 0.081 0.000 1.108 4 L HN 0.156 8.412 8.230 0.043 0.000 0.495 5 T N 1.756 116.313 114.554 0.004 0.000 2.907 5 T HA 0.007 4.352 4.350 -0.008 0.000 0.298 5 T C 0.994 175.672 174.700 -0.037 0.000 1.017 5 T CA 0.458 62.548 62.100 -0.017 0.000 1.118 5 T CB 1.037 69.889 68.868 -0.026 0.000 0.948 5 T HN -0.141 8.394 8.240 0.009 -0.289 0.531 6 E N 4.767 124.949 120.200 -0.029 0.000 2.171 6 E HA -0.432 3.907 4.350 -0.018 0.000 0.197 6 E C 2.101 178.655 176.600 -0.077 0.000 0.997 6 E CA 4.051 60.430 56.400 -0.035 0.000 0.810 6 E CB -0.633 29.054 29.700 -0.022 0.000 0.738 6 E HN 0.687 9.035 8.360 -0.020 0.000 0.467 7 E N -1.454 118.693 120.200 -0.089 0.000 2.072 7 E HA -0.274 4.013 4.350 -0.105 0.000 0.191 7 E C 2.566 179.013 176.600 -0.255 0.000 0.985 7 E CA 3.167 59.492 56.400 -0.125 0.000 0.801 7 E CB -0.610 29.038 29.700 -0.088 0.000 0.750 7 E HN 0.449 8.751 8.360 -0.066 0.019 0.452 8 Q N -0.679 118.946 119.800 -0.292 0.000 2.050 8 Q HA -0.287 3.652 4.340 -0.667 0.000 0.202 8 Q C 2.895 178.147 176.000 -1.247 0.000 0.980 8 Q CA 3.056 58.485 55.803 -0.624 0.000 0.840 8 Q CB 0.098 28.698 28.738 -0.230 0.000 0.898 8 Q HN -0.716 7.372 8.270 -0.176 0.076 0.424 9 I N -0.681 119.596 120.570 -0.488 0.000 2.202 9 I HA -0.586 3.657 4.170 0.122 0.000 0.242 9 I C 1.767 177.833 176.117 -0.084 0.000 1.091 9 I CA 3.953 65.174 61.300 -0.132 0.000 1.368 9 I CB -0.328 37.744 38.000 0.120 0.000 1.058 9 I HN -0.279 7.783 8.210 -0.245 0.000 0.410 10 A N -0.840 121.916 122.820 -0.107 0.000 1.892 10 A HA -0.446 3.892 4.320 0.029 0.000 0.218 10 A C 1.744 179.304 177.584 -0.039 0.000 1.188 10 A CA 3.446 55.461 52.037 -0.035 0.000 0.631 10 A CB -1.292 17.672 19.000 -0.059 0.000 0.822 10 A HN 0.278 8.243 8.150 -0.127 0.108 0.447 11 E N -1.453 118.627 120.200 -0.200 0.000 2.110 11 E HA -0.295 4.044 4.350 -0.018 0.000 0.193 11 E C 2.102 178.766 176.600 0.106 0.000 0.988 11 E CA 2.971 59.305 56.400 -0.111 0.000 0.804 11 E CB 0.074 29.621 29.700 -0.255 0.000 0.745 11 E HN -0.213 7.941 8.360 -0.339 0.003 0.458 12 F N -2.154 117.890 119.950 0.157 0.000 2.171 12 F HA -0.257 4.344 4.527 0.122 0.000 0.300 12 F C 2.373 178.419 175.800 0.410 0.000 1.090 12 F CA 1.295 59.412 58.000 0.195 0.000 1.293 12 F CB -0.879 38.157 39.000 0.059 0.000 1.013 12 F HN -0.868 7.003 8.300 -0.548 0.100 0.486 13 K N -0.739 120.028 120.400 0.611 0.000 2.063 13 K HA -0.446 4.082 4.320 0.346 0.000 0.208 13 K C 2.104 178.893 176.600 0.315 0.000 1.048 13 K CA 3.960 60.471 56.287 0.373 0.000 0.928 13 K CB -0.515 32.053 32.500 0.115 0.000 0.713 13 K HN 0.138 8.585 8.250 0.491 0.098 0.442 14 E N -0.557 119.782 120.200 0.231 0.000 2.047 14 E HA -0.313 4.127 4.350 0.150 0.000 0.191 14 E C 2.117 178.848 176.600 0.218 0.000 0.987 14 E CA 2.958 59.465 56.400 0.178 0.000 0.799 14 E CB -0.039 29.732 29.700 0.119 0.000 0.752 14 E HN -0.521 7.960 8.360 0.202 0.000 0.449 15 A N -0.988 121.985 122.820 0.256 0.000 1.972 15 A HA -0.239 4.196 4.320 0.192 0.000 0.219 15 A C 1.919 179.673 177.584 0.283 0.000 1.169 15 A CA 2.916 55.095 52.037 0.236 0.000 0.635 15 A CB -0.851 18.282 19.000 0.221 0.000 0.810 15 A HN -0.109 8.206 8.150 0.275 0.000 0.446 16 F N -0.234 119.845 119.950 0.215 0.000 2.075 16 F HA -0.432 4.223 4.527 0.213 0.000 0.297 16 F C 1.761 177.673 175.800 0.186 0.000 1.113 16 F CA 3.407 61.545 58.000 0.230 0.000 1.218 16 F CB 0.296 39.498 39.000 0.336 0.000 0.984 16 F HN 0.501 8.911 8.300 0.542 0.216 0.472 17 S N -0.876 115.005 115.700 0.301 0.000 2.370 17 S HA -0.403 4.137 4.470 0.117 0.000 0.226 17 S C 1.376 175.997 174.600 0.036 0.000 1.033 17 S CA 3.495 61.778 58.200 0.137 0.000 1.011 17 S CB 0.143 63.437 63.200 0.156 0.000 0.852 17 S HN -0.128 8.432 8.310 0.418 0.000 0.457 18 L N -0.405 120.866 121.223 0.079 0.000 2.044 18 L HA -0.196 4.154 4.340 0.016 0.000 0.205 18 L C 1.261 178.144 176.870 0.021 0.000 1.075 18 L CA 2.404 57.273 54.840 0.048 0.000 0.747 18 L CB 0.027 42.137 42.059 0.086 0.000 0.903 18 L HN -0.523 7.786 8.230 0.132 0.000 0.435 19 F N -1.906 117.984 119.950 -0.101 0.000 2.163 19 F HA -0.246 4.219 4.527 -0.104 0.000 0.297 19 F C -0.429 175.225 175.800 -0.242 0.000 1.094 19 F CA 2.216 60.128 58.000 -0.146 0.000 1.290 19 F CB 1.465 40.383 39.000 -0.136 0.000 1.017 19 F HN -0.092 8.219 8.300 0.224 0.123 0.483 20 D N -3.038 117.240 120.400 -0.203 0.000 2.317 20 D HA -0.086 4.488 4.640 -0.318 -0.125 0.252 20 D C 0.135 176.271 176.300 -0.273 0.000 1.174 20 D CA 0.728 54.490 54.000 -0.397 0.000 0.866 20 D CB 1.034 41.231 40.800 -1.005 0.000 1.127 20 D HN 0.020 8.145 8.370 -0.192 0.130 0.467 21 K N 4.225 124.488 120.400 -0.228 0.000 2.373 21 K HA 0.108 4.351 4.320 -0.128 0.000 0.200 21 K C 0.135 176.673 176.600 -0.104 0.000 1.054 21 K CA -0.203 55.993 56.287 -0.151 0.000 1.065 21 K CB 0.481 32.885 32.500 -0.160 0.000 0.886 21 K HN -0.247 8.010 8.250 -0.248 -0.156 0.546 22 D N 0.093 120.433 120.400 -0.100 0.000 2.219 22 D HA -0.136 4.477 4.640 -0.046 0.000 0.205 22 D C 1.142 177.429 176.300 -0.022 0.000 0.970 22 D CA 1.803 55.773 54.000 -0.049 0.000 0.851 22 D CB 0.349 41.130 40.800 -0.032 0.000 0.943 22 D HN -0.446 8.101 8.370 -0.134 -0.257 0.488 23 G N -1.282 107.505 108.800 -0.021 0.000 2.141 23 G HA2 -0.372 3.600 3.960 0.021 0.000 0.231 23 G HA3 -0.372 3.595 3.960 0.013 0.000 0.231 23 G C -0.838 174.103 174.900 0.069 0.000 0.984 23 G CA 0.103 45.215 45.100 0.020 0.000 0.660 23 G HN -0.297 8.144 8.290 -0.059 -0.187 0.525 24 D N -0.563 119.895 120.400 0.097 0.000 2.385 24 D HA 0.164 4.871 4.640 0.112 0.000 0.254 24 D C 0.615 177.108 176.300 0.322 0.000 1.053 24 D CA -2.342 51.749 54.000 0.152 0.000 0.992 24 D CB 1.169 42.040 40.800 0.119 0.000 1.145 24 D HN -0.743 7.718 8.370 0.061 -0.055 0.523 25 G N -4.779 104.165 108.800 0.240 0.000 3.181 25 G HA2 -0.071 4.001 3.960 0.188 0.000 0.219 25 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.219 25 G C -0.871 174.181 174.900 0.254 0.000 1.182 25 G CA 0.485 45.685 45.100 0.168 0.000 0.791 25 G HN 0.313 8.691 8.290 0.146 0.000 0.537 26 T N -4.270 110.532 114.554 0.412 0.000 2.926 26 T HA 0.126 4.669 4.350 0.322 0.000 0.289 26 T C -1.608 173.336 174.700 0.408 0.000 1.054 26 T CA -2.723 59.587 62.100 0.350 0.000 1.015 26 T CB 2.942 71.922 68.868 0.186 0.000 1.167 26 T HN -1.025 7.479 8.240 0.369 -0.043 0.526 27 I N 1.026 121.775 120.570 0.298 0.000 2.412 27 I HA 0.246 4.664 4.170 0.163 -0.151 0.296 27 I C -0.266 175.919 176.117 0.114 0.000 0.987 27 I CA -1.163 60.249 61.300 0.187 0.000 1.180 27 I CB 2.102 40.173 38.000 0.118 0.000 1.340 27 I HN 0.593 8.826 8.210 0.249 0.126 0.455 28 T N 1.793 116.397 114.554 0.084 0.000 2.885 28 T HA 0.538 4.924 4.350 0.060 0.000 0.285 28 T C 0.673 175.403 174.700 0.051 0.000 1.019 28 T CA -2.019 60.116 62.100 0.057 0.000 1.010 28 T CB 3.075 71.964 68.868 0.035 0.000 1.022 28 T HN 0.219 8.807 8.240 0.077 -0.301 0.466 29 T N 3.247 117.827 114.554 0.042 0.000 2.849 29 T HA -0.452 3.929 4.350 0.052 0.000 0.270 29 T C 1.374 176.086 174.700 0.020 0.000 1.066 29 T CA 4.039 66.162 62.100 0.038 0.000 1.130 29 T CB -0.079 68.807 68.868 0.030 0.000 0.864 29 T HN 0.753 9.017 8.240 0.040 0.000 0.481 30 K N 0.520 120.923 120.400 0.005 0.000 2.009 30 K HA -0.397 3.914 4.320 -0.015 0.000 0.210 30 K C 2.218 178.792 176.600 -0.043 0.000 1.049 30 K CA 3.671 59.947 56.287 -0.018 0.000 0.929 30 K CB -0.597 31.889 32.500 -0.022 0.000 0.714 30 K HN 0.041 8.265 8.250 0.010 0.032 0.440 31 E N -1.040 119.128 120.200 -0.054 0.000 2.130 31 E HA -0.356 3.869 4.350 -0.209 0.000 0.196 31 E C 2.214 178.752 176.600 -0.103 0.000 0.998 31 E CA 2.858 59.173 56.400 -0.141 0.000 0.806 31 E CB -0.281 29.350 29.700 -0.114 0.000 0.738 31 E HN -0.744 7.598 8.360 -0.029 0.000 0.459 32 L N -0.149 121.095 121.223 0.036 0.000 2.093 32 L HA -0.223 4.239 4.340 0.203 0.000 0.208 32 L C 1.948 178.834 176.870 0.027 0.000 1.085 32 L CA 2.872 57.769 54.840 0.095 0.000 0.755 32 L CB -0.735 41.380 42.059 0.092 0.000 0.904 32 L HN -0.601 7.533 8.230 0.045 0.123 0.435 33 G N -1.759 107.040 108.800 -0.001 0.000 2.459 33 G HA2 -0.433 3.527 3.960 0.000 0.000 0.217 33 G HA3 -0.433 3.517 3.960 -0.017 0.000 0.217 33 G C 1.140 176.020 174.900 -0.034 0.000 1.183 33 G CA 2.445 47.538 45.100 -0.013 0.000 0.776 33 G HN 0.580 8.656 8.290 -0.001 0.213 0.552 34 T N 4.905 119.418 114.554 -0.069 0.000 2.708 34 T HA -0.461 3.847 4.350 -0.071 0.000 0.266 34 T C 1.848 176.491 174.700 -0.095 0.000 1.037 34 T CA 4.737 66.781 62.100 -0.094 0.000 1.146 34 T CB -0.137 68.644 68.868 -0.145 0.000 0.865 34 T HN -0.350 7.843 8.240 -0.079 0.000 0.435 35 V N 2.525 122.369 119.914 -0.116 0.000 2.244 35 V HA -0.487 3.582 4.120 -0.085 0.000 0.244 35 V C 1.091 177.192 176.094 0.013 0.000 1.042 35 V CA 4.281 66.547 62.300 -0.056 0.000 1.006 35 V CB 0.074 31.904 31.823 0.011 0.000 0.641 35 V HN -0.049 8.052 8.190 -0.147 0.000 0.446 36 M N -1.157 118.464 119.600 0.035 0.000 2.149 36 M HA -0.457 4.049 4.480 0.044 0.000 0.261 36 M C 1.689 177.996 176.300 0.013 0.000 1.064 36 M CA 3.783 59.103 55.300 0.033 0.000 1.102 36 M CB -0.193 32.428 32.600 0.035 0.000 1.369 36 M HN 0.074 8.392 8.290 0.046 0.000 0.408 37 R N -0.763 119.736 120.500 -0.002 0.000 2.081 37 R HA -0.328 4.072 4.340 -0.004 -0.062 0.235 37 R C 2.865 179.160 176.300 -0.009 0.000 1.131 37 R CA 3.407 59.502 56.100 -0.008 0.000 0.960 37 R CB -0.206 30.082 30.300 -0.019 0.000 0.856 37 R HN -0.002 8.251 8.270 -0.008 0.012 0.436 38 S N 1.193 116.883 115.700 -0.015 0.000 2.399 38 S HA -0.236 4.224 4.470 -0.017 0.000 0.231 38 S C 1.643 176.243 174.600 -0.000 0.000 1.022 38 S CA 3.501 61.693 58.200 -0.014 0.000 0.983 38 S CB 0.024 63.209 63.200 -0.025 0.000 0.803 38 S HN -0.236 7.978 8.310 -0.023 0.082 0.480 39 L N -5.991 115.237 121.223 0.009 0.000 2.627 39 L HA 0.339 4.687 4.340 0.014 0.000 0.232 39 L C 0.308 177.185 176.870 0.012 0.000 1.150 39 L CA -0.611 54.239 54.840 0.016 0.000 0.917 39 L CB -1.022 41.054 42.059 0.028 0.000 1.104 39 L HN -0.453 7.670 8.230 0.011 0.113 0.445 40 G N -2.219 106.585 108.800 0.007 0.000 2.131 40 G HA2 -0.423 3.539 3.960 0.003 0.000 0.223 40 G HA3 -0.423 3.541 3.960 0.006 0.000 0.223 40 G C -1.355 173.549 174.900 0.007 0.000 0.990 40 G CA -0.155 44.948 45.100 0.005 0.000 0.671 40 G HN -0.304 7.790 8.290 0.004 0.198 0.521 41 Q N 0.361 120.166 119.800 0.008 0.000 2.327 41 Q HA 0.170 4.514 4.340 0.008 0.000 0.270 41 Q C -2.087 173.917 176.000 0.007 0.000 1.022 41 Q CA -1.600 54.209 55.803 0.009 0.000 0.773 41 Q CB 2.614 31.361 28.738 0.015 0.000 1.251 41 Q HN 0.038 8.229 8.270 0.008 0.084 0.457 42 N N 6.859 125.562 118.700 0.005 0.000 2.851 42 N HA 0.334 5.075 4.740 0.001 0.000 0.248 42 N C -1.507 174.005 175.510 0.004 0.000 1.221 42 N CA -3.042 50.010 53.050 0.002 0.000 0.847 42 N CB 0.888 39.374 38.487 -0.001 0.000 1.150 42 N HN 0.283 8.666 8.380 0.005 0.000 0.507 43 P HA 0.165 4.589 4.420 0.007 0.000 0.272 43 P C -0.601 176.702 177.300 0.005 0.000 1.240 43 P CA -0.362 62.742 63.100 0.007 0.000 0.791 43 P CB 0.898 32.605 31.700 0.011 0.000 0.978 44 T N -2.646 111.911 114.554 0.005 0.000 2.828 44 T HA -0.002 4.349 4.350 0.002 0.000 0.290 44 T C 1.196 175.899 174.700 0.005 0.000 1.019 44 T CA -1.111 60.992 62.100 0.004 0.000 1.031 44 T CB 1.766 70.636 68.868 0.004 0.000 1.001 44 T HN -0.283 8.132 8.240 0.006 -0.172 0.531 45 E N 1.592 121.794 120.200 0.003 0.000 2.118 45 E HA -0.441 3.911 4.350 0.004 0.000 0.195 45 E C 1.773 178.376 176.600 0.006 0.000 0.992 45 E CA 3.773 60.175 56.400 0.004 0.000 0.804 45 E CB -0.434 29.268 29.700 0.002 0.000 0.741 45 E HN 0.578 8.939 8.360 0.002 0.000 0.458 46 A N -1.617 121.207 122.820 0.006 0.000 1.877 46 A HA -0.226 4.099 4.320 0.007 0.000 0.216 46 A C 2.404 179.993 177.584 0.009 0.000 1.186 46 A CA 3.012 55.053 52.037 0.007 0.000 0.620 46 A CB -0.685 18.318 19.000 0.006 0.000 0.822 46 A HN 0.129 8.269 8.150 0.005 0.013 0.443 47 E N -1.040 119.165 120.200 0.009 0.000 2.110 47 E HA -0.332 4.024 4.350 0.010 0.000 0.193 47 E C 2.686 179.294 176.600 0.014 0.000 0.988 47 E CA 2.758 59.165 56.400 0.011 0.000 0.804 47 E CB -0.178 29.527 29.700 0.010 0.000 0.745 47 E HN -0.760 7.605 8.360 0.007 0.000 0.458 48 L N -0.610 120.621 121.223 0.014 0.000 1.994 48 L HA -0.425 3.928 4.340 0.021 0.000 0.208 48 L C 2.357 179.238 176.870 0.019 0.000 1.071 48 L CA 3.633 58.483 54.840 0.017 0.000 0.745 48 L CB -0.281 41.786 42.059 0.013 0.000 0.892 48 L HN -0.055 8.090 8.230 0.011 0.092 0.431 49 Q N -2.054 117.755 119.800 0.016 0.000 2.170 49 Q HA -0.384 3.968 4.340 0.019 0.000 0.203 49 Q C 2.762 178.772 176.000 0.017 0.000 0.976 49 Q CA 3.339 59.152 55.803 0.016 0.000 0.858 49 Q CB -0.238 28.508 28.738 0.013 0.000 0.907 49 Q HN -0.051 8.227 8.270 0.013 0.000 0.433 50 D N 0.823 121.232 120.400 0.015 0.000 2.077 50 D HA -0.206 4.534 4.640 0.012 -0.092 0.196 50 D C 2.142 178.451 176.300 0.016 0.000 0.986 50 D CA 3.010 57.019 54.000 0.014 0.000 0.829 50 D CB -0.316 40.490 40.800 0.011 0.000 0.983 50 D HN -0.121 8.164 8.370 0.014 0.093 0.453 51 M N 0.542 120.153 119.600 0.018 0.000 2.149 51 M HA -0.297 4.473 4.480 0.018 -0.279 0.261 51 M C 2.363 178.681 176.300 0.031 0.000 1.064 51 M CA 2.968 58.281 55.300 0.023 0.000 1.102 51 M CB -0.159 32.456 32.600 0.025 0.000 1.369 51 M HN 0.171 8.361 8.290 0.017 0.110 0.408 52 I N -0.833 119.757 120.570 0.034 0.000 2.333 52 I HA -0.363 3.840 4.170 0.054 0.000 0.246 52 I C 0.640 176.780 176.117 0.038 0.000 1.106 52 I CA 2.662 63.988 61.300 0.043 0.000 1.411 52 I CB 0.077 38.102 38.000 0.041 0.000 1.082 52 I HN 0.071 8.287 8.210 0.029 0.011 0.420 53 N N -0.860 117.856 118.700 0.027 0.000 2.459 53 N HA -0.287 4.612 4.740 0.024 -0.144 0.181 53 N C 1.617 177.136 175.510 0.015 0.000 1.046 53 N CA 2.244 55.306 53.050 0.021 0.000 0.904 53 N CB -0.632 37.865 38.487 0.017 0.000 0.964 53 N HN -0.078 8.317 8.380 0.025 0.000 0.444 54 E N -1.969 118.240 120.200 0.015 0.000 2.250 54 E HA -0.176 4.175 4.350 0.001 0.000 0.192 54 E C 1.148 177.750 176.600 0.004 0.000 0.986 54 E CA 1.832 58.236 56.400 0.006 0.000 0.849 54 E CB 0.013 29.716 29.700 0.004 0.000 0.797 54 E HN -0.378 7.958 8.360 0.019 0.036 0.482 55 V N -0.354 119.571 119.914 0.019 0.000 2.871 55 V HA -0.146 3.969 4.120 -0.008 0.000 0.256 55 V C -1.364 174.746 176.094 0.028 0.000 1.082 55 V CA 1.066 63.379 62.300 0.022 0.000 1.105 55 V CB 1.116 32.979 31.823 0.067 0.000 0.713 55 V HN -0.735 7.473 8.190 0.029 0.000 0.473 56 D N -1.701 118.721 120.400 0.037 0.000 2.177 56 D HA -0.006 4.664 4.640 0.050 0.000 0.247 56 D C -0.847 175.456 176.300 0.005 0.000 1.063 56 D CA -2.352 51.670 54.000 0.038 0.000 0.867 56 D CB 0.969 41.802 40.800 0.054 0.000 1.168 56 D HN -0.822 7.535 8.370 0.035 0.034 0.445 57 A N 1.748 124.563 122.820 -0.008 0.000 2.520 57 A HA -0.216 4.082 4.320 -0.036 0.000 0.235 57 A C 0.588 178.154 177.584 -0.030 0.000 1.065 57 A CA 1.874 53.894 52.037 -0.028 0.000 0.764 57 A CB 0.206 19.186 19.000 -0.034 0.000 1.002 57 A HN 0.308 8.457 8.150 -0.002 0.000 0.502 58 D N 1.005 121.375 120.400 -0.051 0.000 3.000 58 D HA -0.331 4.256 4.640 -0.087 0.000 0.201 58 D C 0.043 176.323 176.300 -0.034 0.000 1.381 58 D CA 1.272 55.236 54.000 -0.059 0.000 2.051 58 D CB -1.186 39.582 40.800 -0.052 0.000 1.331 58 D HN 0.626 8.961 8.370 -0.059 0.000 0.502 59 G N 0.541 109.331 108.800 -0.016 0.000 2.203 59 G HA2 -0.303 4.072 3.960 0.004 0.000 0.231 59 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.231 59 G C 0.252 175.155 174.900 0.004 0.000 1.058 59 G CA 0.096 45.194 45.100 -0.003 0.000 0.781 59 G HN -0.154 8.021 8.290 -0.012 0.107 0.496 60 N N 0.872 119.577 118.700 0.008 0.000 2.571 60 N HA -0.153 4.594 4.740 0.011 0.000 0.189 60 N C 0.987 176.509 175.510 0.020 0.000 1.154 60 N CA -0.445 52.613 53.050 0.013 0.000 0.907 60 N CB -0.060 38.436 38.487 0.016 0.000 0.977 60 N HN -0.542 8.085 8.380 0.008 -0.242 0.449 61 G N 0.168 108.981 108.800 0.023 0.000 2.130 61 G HA2 -0.411 3.642 3.960 0.025 0.000 0.216 61 G HA3 -0.411 3.563 3.960 0.023 0.000 0.216 61 G C -1.896 173.026 174.900 0.036 0.000 0.999 61 G CA 0.101 45.217 45.100 0.026 0.000 0.686 61 G HN -0.299 8.070 8.290 0.021 -0.066 0.515 62 T N -4.840 109.741 114.554 0.044 0.000 2.957 62 T HA 0.361 4.779 4.350 0.060 -0.032 0.336 62 T C -1.772 172.972 174.700 0.073 0.000 1.462 62 T CA -1.622 60.513 62.100 0.059 0.000 1.073 62 T CB 3.199 72.102 68.868 0.060 0.000 1.319 62 T HN -0.216 8.603 8.240 0.040 -0.554 0.485 63 I N 2.198 122.824 120.570 0.092 0.000 2.328 63 I HA 0.348 4.721 4.170 0.105 -0.139 0.287 63 I C -0.524 175.675 176.117 0.138 0.000 1.012 63 I CA -1.283 60.087 61.300 0.117 0.000 1.195 63 I CB 0.584 38.674 38.000 0.150 0.000 1.350 63 I HN 0.445 8.708 8.210 0.088 0.000 0.464 64 D N 7.202 127.679 120.400 0.129 0.000 2.371 64 D HA 0.131 4.881 4.640 0.182 0.000 0.242 64 D C 0.554 176.955 176.300 0.168 0.000 1.218 64 D CA -0.361 53.730 54.000 0.151 0.000 0.945 64 D CB 0.848 41.712 40.800 0.107 0.000 1.137 64 D HN 0.838 9.795 8.370 0.103 -0.526 0.464 65 F N 2.061 121.992 119.950 -0.032 0.000 2.065 65 F HA -0.211 4.283 4.527 -0.055 0.000 0.298 65 F C -1.223 174.592 175.800 0.024 0.000 1.112 65 F CA 5.853 63.809 58.000 -0.073 0.000 1.212 65 F CB -1.589 37.267 39.000 -0.240 0.000 0.975 65 F HN -0.142 8.299 8.300 0.235 0.000 0.476 66 P HA -0.243 4.222 4.420 0.075 0.000 0.216 66 P C 1.377 178.691 177.300 0.025 0.000 1.153 66 P CA 2.711 65.860 63.100 0.081 0.000 0.844 66 P CB -0.679 31.073 31.700 0.087 0.000 0.787 67 E N -0.875 119.352 120.200 0.045 0.000 2.038 67 E HA -0.289 4.059 4.350 -0.002 0.000 0.195 67 E C 2.371 178.974 176.600 0.005 0.000 1.000 67 E CA 3.514 59.929 56.400 0.024 0.000 0.803 67 E CB -0.497 29.236 29.700 0.054 0.000 0.750 67 E HN 0.109 8.512 8.360 0.072 0.000 0.448 68 F N 1.389 121.261 119.950 -0.130 0.000 2.102 68 F HA -0.313 4.121 4.527 -0.156 0.000 0.298 68 F C 1.825 177.475 175.800 -0.250 0.000 1.105 68 F CA 3.558 61.441 58.000 -0.195 0.000 1.239 68 F CB 0.477 39.333 39.000 -0.241 0.000 0.991 68 F HN 0.080 8.486 8.300 0.177 0.000 0.474 69 L N -1.289 119.840 121.223 -0.156 0.000 2.046 69 L HA -0.343 3.816 4.340 -0.303 0.000 0.208 69 L C 2.508 179.268 176.870 -0.183 0.000 1.077 69 L CA 3.157 57.866 54.840 -0.219 0.000 0.747 69 L CB -1.439 40.532 42.059 -0.148 0.000 0.896 69 L HN 0.003 8.189 8.230 -0.075 0.000 0.432 70 T N 1.446 115.923 114.554 -0.128 0.000 2.746 70 T HA -0.456 3.851 4.350 -0.072 0.000 0.267 70 T C 1.940 176.550 174.700 -0.150 0.000 1.039 70 T CA 5.004 67.044 62.100 -0.100 0.000 1.142 70 T CB 0.048 68.879 68.868 -0.061 0.000 0.866 70 T HN 0.505 8.573 8.240 -0.097 0.114 0.444 71 M N 0.803 120.272 119.600 -0.217 0.000 2.117 71 M HA -0.326 4.050 4.480 -0.174 0.000 0.262 71 M C 2.276 178.401 176.300 -0.292 0.000 1.065 71 M CA 2.766 57.916 55.300 -0.251 0.000 1.114 71 M CB -0.831 31.573 32.600 -0.327 0.000 1.361 71 M HN -0.206 7.875 8.290 -0.224 0.074 0.408 72 M N -2.304 117.054 119.600 -0.402 0.000 2.159 72 M HA -0.326 3.954 4.480 -0.334 0.000 0.263 72 M C 2.537 178.731 176.300 -0.177 0.000 1.063 72 M CA 3.531 58.630 55.300 -0.334 0.000 1.110 72 M CB -0.146 32.204 32.600 -0.417 0.000 1.374 72 M HN -0.205 7.710 8.290 -0.499 0.076 0.411 73 A N -1.150 121.588 122.820 -0.138 0.000 2.066 73 A HA -0.255 4.035 4.320 -0.050 0.000 0.218 73 A C 1.447 178.990 177.584 -0.068 0.000 1.157 73 A CA 2.414 54.408 52.037 -0.072 0.000 0.670 73 A CB -0.855 18.116 19.000 -0.049 0.000 0.804 73 A HN 0.274 8.237 8.150 -0.164 0.089 0.453 74 R N -1.542 118.905 120.500 -0.089 0.000 2.170 74 R HA -0.321 4.168 4.340 -0.053 -0.181 0.242 74 R C 1.064 177.328 176.300 -0.059 0.000 1.145 74 R CA 2.595 58.653 56.100 -0.070 0.000 0.984 74 R CB -0.307 29.941 30.300 -0.086 0.000 0.869 74 R HN -0.130 7.919 8.270 -0.119 0.150 0.455 75 K N -3.078 117.281 120.400 -0.069 0.000 2.152 75 K HA -0.250 4.039 4.320 -0.051 0.000 0.206 75 K C 0.666 177.244 176.600 -0.036 0.000 1.048 75 K CA 1.693 57.948 56.287 -0.053 0.000 0.933 75 K CB 0.174 32.639 32.500 -0.059 0.000 0.721 75 K HN -0.668 7.495 8.250 -0.088 0.035 0.447 76 M N -0.360 119.221 119.600 -0.032 0.000 2.367 76 M HA 0.024 4.493 4.480 -0.017 0.000 0.339 76 M C -1.662 174.628 176.300 -0.017 0.000 1.177 76 M CA -0.499 54.789 55.300 -0.020 0.000 1.068 76 M CB 2.123 34.714 32.600 -0.015 0.000 1.602 76 M HN -0.518 7.622 8.290 -0.038 0.127 0.457 77 K N 2.663 123.056 120.400 -0.012 0.000 2.402 77 K HA -0.167 4.147 4.320 -0.009 0.000 0.279 77 K C -1.451 175.145 176.600 -0.006 0.000 1.082 77 K CA 0.965 57.247 56.287 -0.008 0.000 1.080 77 K CB -0.471 32.026 32.500 -0.005 0.000 0.899 77 K HN 0.116 8.360 8.250 -0.010 0.000 0.469 78 D N 2.096 122.492 120.400 -0.006 0.000 2.454 78 D HA 0.055 4.888 4.640 -0.002 -0.194 0.247 78 D C 0.354 176.656 176.300 0.004 0.000 1.143 78 D CA 1.120 55.119 54.000 -0.003 0.000 0.972 78 D CB 0.675 41.471 40.800 -0.007 0.000 1.070 78 D HN 0.400 8.765 8.370 -0.008 0.000 0.433 79 T N -4.255 110.304 114.554 0.007 0.000 2.907 79 T HA 0.117 4.475 4.350 0.013 0.000 0.292 79 T C -0.060 174.649 174.700 0.016 0.000 1.043 79 T CA -1.497 60.611 62.100 0.014 0.000 1.003 79 T CB 2.858 71.738 68.868 0.021 0.000 1.084 79 T HN -0.329 7.914 8.240 0.005 0.000 0.483 80 D N 1.721 122.132 120.400 0.018 0.000 2.144 80 D HA -0.119 4.529 4.640 0.015 0.000 0.199 80 D C 0.741 177.057 176.300 0.027 0.000 0.984 80 D CA 2.316 56.327 54.000 0.019 0.000 0.834 80 D CB -0.060 40.752 40.800 0.019 0.000 0.955 80 D HN 0.356 8.737 8.370 0.019 0.000 0.465 81 S N -2.149 113.573 115.700 0.037 0.000 2.382 81 S HA -0.265 4.497 4.470 0.056 -0.259 0.228 81 S C 0.391 175.020 174.600 0.048 0.000 1.027 81 S CA 1.044 59.276 58.200 0.053 0.000 0.991 81 S CB 0.556 63.797 63.200 0.069 0.000 0.823 81 S HN -0.447 7.885 8.310 0.036 0.000 0.469 82 E N 1.338 121.560 120.200 0.036 0.000 2.403 82 E HA -0.434 3.926 4.350 0.016 0.000 0.241 82 E C -1.616 175.004 176.600 0.034 0.000 1.201 82 E CA 0.775 57.190 56.400 0.025 0.000 0.721 82 E CB -1.503 28.206 29.700 0.015 0.000 1.245 82 E HN -0.426 7.943 8.360 0.033 0.011 0.392 83 E N -5.598 114.636 120.200 0.056 0.000 2.883 83 E HA -0.496 3.926 4.350 0.119 0.000 0.271 83 E C 0.858 177.509 176.600 0.085 0.000 1.049 83 E CA 1.381 57.828 56.400 0.078 0.000 0.817 83 E CB -0.822 28.898 29.700 0.033 0.000 1.407 83 E HN -0.259 8.126 8.360 0.062 0.013 0.434 84 E N -3.145 117.101 120.200 0.077 0.000 2.267 84 E HA -0.322 4.053 4.350 0.042 0.000 0.197 84 E C 0.892 177.543 176.600 0.084 0.000 0.998 84 E CA 2.681 59.119 56.400 0.064 0.000 0.830 84 E CB -0.402 29.332 29.700 0.057 0.000 0.751 84 E HN 0.462 8.681 8.360 0.072 0.185 0.491 85 I N -1.149 119.504 120.570 0.138 0.000 2.454 85 I HA -0.373 3.845 4.170 0.080 0.000 0.254 85 I C 1.593 177.805 176.117 0.159 0.000 1.156 85 I CA 0.460 61.837 61.300 0.128 0.000 1.433 85 I CB -1.799 36.317 38.000 0.194 0.000 1.082 85 I HN -0.065 8.194 8.210 0.157 0.045 0.432 86 R N 0.138 120.765 120.500 0.211 0.000 2.081 86 R HA -0.419 4.080 4.340 0.265 0.000 0.235 86 R C 1.679 178.049 176.300 0.117 0.000 1.131 86 R CA 4.270 60.478 56.100 0.180 0.000 0.960 86 R CB -0.311 30.028 30.300 0.066 0.000 0.856 86 R HN 0.014 8.254 8.270 0.185 0.141 0.436 87 E N -1.280 118.949 120.200 0.049 0.000 2.110 87 E HA -0.325 4.025 4.350 -0.000 0.000 0.193 87 E C 1.959 178.513 176.600 -0.078 0.000 0.988 87 E CA 2.929 59.325 56.400 -0.007 0.000 0.804 87 E CB -0.662 29.027 29.700 -0.019 0.000 0.745 87 E HN -0.465 7.829 8.360 0.052 0.097 0.458 88 A N -0.087 122.660 122.820 -0.122 0.000 1.877 88 A HA -0.187 3.832 4.320 -0.501 0.000 0.216 88 A C 2.138 179.501 177.584 -0.369 0.000 1.186 88 A CA 2.782 54.589 52.037 -0.384 0.000 0.620 88 A CB -0.856 17.927 19.000 -0.362 0.000 0.822 88 A HN -0.741 7.260 8.150 -0.056 0.115 0.443 89 F N -1.627 118.274 119.950 -0.081 0.000 2.134 89 F HA -0.372 4.445 4.527 0.484 0.000 0.299 89 F C 2.110 177.950 175.800 0.068 0.000 1.097 89 F CA 4.656 62.739 58.000 0.138 0.000 1.264 89 F CB -0.022 38.999 39.000 0.036 0.000 1.001 89 F HN -0.406 7.945 8.300 0.196 0.067 0.479 90 R N -1.769 118.830 120.500 0.164 0.000 2.120 90 R HA -0.353 4.055 4.340 0.114 0.000 0.234 90 R C 2.174 178.485 176.300 0.018 0.000 1.123 90 R CA 3.360 59.509 56.100 0.082 0.000 0.975 90 R CB -0.003 30.320 30.300 0.038 0.000 0.866 90 R HN 0.221 8.407 8.270 0.153 0.176 0.446 91 V N -3.270 116.590 119.914 -0.089 0.000 2.535 91 V HA -0.228 3.858 4.120 -0.056 0.000 0.246 91 V C 1.960 178.002 176.094 -0.087 0.000 1.045 91 V CA 3.239 65.459 62.300 -0.133 0.000 1.058 91 V CB -0.247 31.421 31.823 -0.259 0.000 0.689 91 V HN -0.259 7.733 8.190 -0.147 0.110 0.461 92 F N -1.107 118.814 119.950 -0.048 0.000 2.161 92 F HA -0.281 4.243 4.527 -0.005 0.000 0.300 92 F C -0.658 175.132 175.800 -0.015 0.000 1.089 92 F CA 2.627 60.593 58.000 -0.056 0.000 1.282 92 F CB 0.308 39.173 39.000 -0.226 0.000 1.010 92 F HN -0.116 7.944 8.300 -0.275 0.075 0.485 93 D N -5.831 114.689 120.400 0.199 0.000 2.363 93 D HA 0.115 4.796 4.640 0.069 0.000 0.258 93 D C 0.629 176.977 176.300 0.080 0.000 1.259 93 D CA -2.184 51.889 54.000 0.121 0.000 0.921 93 D CB -0.137 40.766 40.800 0.171 0.000 1.201 93 D HN -0.627 7.850 8.370 0.201 0.013 0.524 94 K N 1.879 122.295 120.400 0.027 0.000 2.163 94 K HA -0.421 3.913 4.320 0.023 0.000 0.210 94 K C 0.259 176.878 176.600 0.032 0.000 1.048 94 K CA 2.293 58.590 56.287 0.018 0.000 0.928 94 K CB -1.076 31.415 32.500 -0.014 0.000 0.716 94 K HN 0.383 8.632 8.250 -0.002 0.000 0.459 95 D N -4.051 116.371 120.400 0.036 0.000 2.612 95 D HA -0.246 4.413 4.640 0.032 0.000 0.191 95 D C 1.128 177.461 176.300 0.056 0.000 1.061 95 D CA 1.174 55.203 54.000 0.047 0.000 0.912 95 D CB -0.083 40.762 40.800 0.075 0.000 0.891 95 D HN -0.356 8.011 8.370 0.026 0.018 0.463 96 G N -1.959 106.883 108.800 0.070 0.000 2.226 96 G HA2 -0.353 3.640 3.960 0.056 0.000 0.176 96 G HA3 -0.353 3.636 3.960 0.048 0.000 0.176 96 G C -1.303 173.648 174.900 0.084 0.000 1.042 96 G CA -0.026 45.111 45.100 0.063 0.000 0.732 96 G HN -0.086 8.221 8.290 0.082 0.032 0.494 97 N N -1.461 117.315 118.700 0.127 0.000 3.102 97 N HA 0.235 5.043 4.740 0.113 0.000 0.299 97 N C -1.541 174.051 175.510 0.137 0.000 1.482 97 N CA -1.556 51.592 53.050 0.162 0.000 0.785 97 N CB 1.465 40.119 38.487 0.279 0.000 1.680 97 N HN -0.649 7.816 8.380 0.141 0.000 0.594 98 G N -3.400 105.365 108.800 -0.058 0.000 4.433 98 G HA2 0.216 4.244 3.960 0.113 0.000 0.304 98 G HA3 0.216 3.754 3.960 -0.703 0.000 0.304 98 G C -1.730 172.878 174.900 -0.487 0.000 1.254 98 G CA -0.588 44.308 45.100 -0.339 0.000 0.999 98 G HN 0.155 8.406 8.290 -0.064 0.000 0.576 99 Y N -1.420 119.111 120.300 0.385 0.000 2.391 99 Y HA 0.323 5.173 4.550 0.500 0.000 0.341 99 Y C -1.035 175.048 175.900 0.306 0.000 0.965 99 Y CA -1.247 57.084 58.100 0.385 0.000 1.067 99 Y CB 2.867 41.428 38.460 0.168 0.000 1.199 99 Y HN -0.491 8.436 8.280 0.432 -0.389 0.450 100 I N 4.197 124.957 120.570 0.317 0.000 2.336 100 I HA 0.279 4.615 4.170 -0.005 -0.169 0.292 100 I C -0.856 175.277 176.117 0.028 0.000 0.991 100 I CA -0.827 60.458 61.300 -0.024 0.000 1.227 100 I CB 1.994 39.717 38.000 -0.462 0.000 1.366 100 I HN 0.524 8.990 8.210 0.427 0.000 0.466 101 S N 6.030 121.748 115.700 0.030 0.000 2.722 101 S HA 0.353 4.847 4.470 0.041 0.000 0.292 101 S C 0.622 175.224 174.600 0.003 0.000 1.135 101 S CA -2.603 55.615 58.200 0.030 0.000 1.003 101 S CB 2.041 65.266 63.200 0.043 0.000 1.067 101 S HN 0.005 8.601 8.310 0.035 -0.265 0.546 102 A N 2.607 125.432 122.820 0.009 0.000 1.908 102 A HA -0.284 4.033 4.320 -0.006 0.000 0.218 102 A C 1.098 178.694 177.584 0.020 0.000 1.181 102 A CA 3.528 55.568 52.037 0.006 0.000 0.627 102 A CB -0.477 18.528 19.000 0.009 0.000 0.818 102 A HN 0.971 9.130 8.150 0.015 0.000 0.445 103 A N -1.863 120.974 122.820 0.028 0.000 1.855 103 A HA -0.366 3.982 4.320 0.047 0.000 0.215 103 A C 1.869 179.496 177.584 0.072 0.000 1.191 103 A CA 3.012 55.075 52.037 0.044 0.000 0.613 103 A CB -0.711 18.308 19.000 0.031 0.000 0.829 103 A HN 0.117 8.275 8.150 0.023 0.007 0.442 104 E N -1.058 119.179 120.200 0.061 0.000 2.070 104 E HA -0.361 4.055 4.350 0.110 0.000 0.197 104 E C 2.544 179.242 176.600 0.162 0.000 1.004 104 E CA 2.972 59.437 56.400 0.108 0.000 0.805 104 E CB -0.381 29.366 29.700 0.077 0.000 0.744 104 E HN -0.041 8.344 8.360 0.041 0.000 0.451 105 L N -0.214 121.038 121.223 0.049 0.000 2.042 105 L HA -0.392 3.955 4.340 0.011 0.000 0.210 105 L C 1.332 178.260 176.870 0.096 0.000 1.076 105 L CA 3.404 58.257 54.840 0.022 0.000 0.749 105 L CB -0.311 41.709 42.059 -0.066 0.000 0.893 105 L HN 0.376 8.608 8.230 0.003 0.000 0.432 106 R N -2.583 117.967 120.500 0.084 0.000 2.127 106 R HA -0.507 3.866 4.340 0.055 0.000 0.238 106 R C 1.590 177.960 176.300 0.116 0.000 1.134 106 R CA 3.869 60.017 56.100 0.081 0.000 0.975 106 R CB -0.400 29.942 30.300 0.070 0.000 0.865 106 R HN -0.222 8.013 8.270 0.066 0.075 0.447 107 H N 0.277 119.384 119.070 0.061 0.000 2.326 107 H HA -0.204 4.379 4.556 0.045 0.000 0.301 107 H C 2.264 177.639 175.328 0.078 0.000 1.081 107 H CA 3.440 59.526 56.048 0.064 0.000 1.334 107 H CB -0.236 29.571 29.762 0.075 0.000 1.385 107 H HN -0.648 7.629 8.280 0.251 0.154 0.504 108 V N 0.037 120.063 119.914 0.186 0.000 2.407 108 V HA -0.495 3.640 4.120 0.025 0.000 0.248 108 V C 1.704 177.826 176.094 0.047 0.000 1.055 108 V CA 3.803 66.182 62.300 0.132 0.000 1.049 108 V CB -0.220 31.847 31.823 0.408 0.000 0.662 108 V HN -0.251 8.031 8.190 0.298 0.087 0.455 109 M N -0.613 119.020 119.600 0.055 0.000 2.082 109 M HA -0.409 4.087 4.480 0.026 0.000 0.258 109 M C 2.721 179.009 176.300 -0.021 0.000 1.069 109 M CA 2.714 58.026 55.300 0.020 0.000 1.102 109 M CB -0.853 31.762 32.600 0.025 0.000 1.336 109 M HN 0.403 8.557 8.290 0.084 0.186 0.404 110 T N -0.678 113.841 114.554 -0.057 0.000 2.699 110 T HA -0.428 3.886 4.350 -0.059 0.000 0.268 110 T C 1.078 175.714 174.700 -0.105 0.000 1.036 110 T CA 4.154 66.195 62.100 -0.098 0.000 1.147 110 T CB -0.505 68.248 68.868 -0.191 0.000 0.862 110 T HN 0.240 8.272 8.240 -0.045 0.181 0.446 111 N N -1.475 117.150 118.700 -0.124 0.000 2.137 111 N HA -0.185 4.492 4.740 -0.106 0.000 0.190 111 N C 0.756 176.236 175.510 -0.051 0.000 1.017 111 N CA 1.640 54.634 53.050 -0.093 0.000 0.859 111 N CB 0.127 38.563 38.487 -0.085 0.000 1.002 111 N HN -0.319 7.867 8.380 -0.144 0.108 0.428 112 L N -5.915 115.289 121.223 -0.032 0.000 2.902 112 L HA 0.384 4.712 4.340 -0.020 0.000 0.229 112 L C -0.019 176.841 176.870 -0.018 0.000 1.324 112 L CA -0.432 54.397 54.840 -0.019 0.000 1.230 112 L CB 0.544 42.599 42.059 -0.006 0.000 2.134 112 L HN -0.527 7.566 8.230 -0.029 0.120 0.567 113 G N -3.450 105.343 108.800 -0.011 0.000 3.078 113 G HA2 -0.100 3.852 3.960 -0.012 0.000 0.163 113 G HA3 -0.100 3.855 3.960 -0.008 0.000 0.163 113 G C -1.084 173.811 174.900 -0.008 0.000 1.894 113 G CA -0.052 45.042 45.100 -0.010 0.000 0.951 113 G HN -0.090 8.195 8.290 -0.009 0.000 0.446 114 E N 0.802 120.999 120.200 -0.004 0.000 1.380 114 E HA -0.314 4.035 4.350 -0.002 0.000 0.372 114 E C -1.155 175.444 176.600 -0.001 0.000 0.430 114 E CA 1.243 57.642 56.400 -0.002 0.000 1.386 114 E CB -0.275 29.425 29.700 -0.000 0.000 0.279 114 E HN 0.071 8.428 8.360 -0.004 0.000 0.370 115 K N 0.759 121.159 120.400 0.001 0.000 2.185 115 K HA 0.051 4.374 4.320 0.004 0.000 0.269 115 K C -1.760 174.844 176.600 0.006 0.000 0.987 115 K CA -0.476 55.813 56.287 0.004 0.000 0.865 115 K CB 0.844 33.346 32.500 0.003 0.000 1.090 115 K HN -0.017 8.233 8.250 0.000 0.000 0.450 116 L N 2.059 123.288 121.223 0.010 0.000 2.283 116 L HA 0.602 5.276 4.340 0.008 -0.329 0.259 116 L C -0.742 176.136 176.870 0.013 0.000 1.027 116 L CA -1.807 53.040 54.840 0.011 0.000 0.828 116 L CB 3.229 45.295 42.059 0.012 0.000 1.380 116 L HN 0.073 8.310 8.230 0.013 0.000 0.425 117 T N -3.461 111.099 114.554 0.011 0.000 2.762 117 T HA 0.325 4.684 4.350 0.015 0.000 0.272 117 T C 0.015 174.722 174.700 0.012 0.000 0.982 117 T CA -1.867 60.240 62.100 0.012 0.000 1.013 117 T CB 1.899 70.772 68.868 0.009 0.000 1.309 117 T HN -0.094 8.151 8.240 0.009 0.000 0.572 118 D N 0.141 120.548 120.400 0.011 0.000 2.182 118 D HA -0.306 4.341 4.640 0.012 0.000 0.201 118 D C 2.166 178.470 176.300 0.007 0.000 0.986 118 D CA 3.923 57.929 54.000 0.010 0.000 0.847 118 D CB -0.333 40.473 40.800 0.009 0.000 0.942 118 D HN 0.337 8.713 8.370 0.011 0.000 0.467 119 E N -0.440 119.764 120.200 0.006 0.000 2.028 119 E HA -0.338 4.014 4.350 0.004 0.000 0.191 119 E C 1.913 178.515 176.600 0.003 0.000 0.988 119 E CA 3.287 59.689 56.400 0.004 0.000 0.799 119 E CB -0.072 29.630 29.700 0.004 0.000 0.755 119 E HN 0.285 8.623 8.360 0.007 0.026 0.447 120 E N -1.314 118.888 120.200 0.004 0.000 2.153 120 E HA -0.297 4.053 4.350 0.000 0.000 0.194 120 E C 2.675 179.275 176.600 0.001 0.000 0.988 120 E CA 2.691 59.092 56.400 0.002 0.000 0.811 120 E CB -0.073 29.629 29.700 0.004 0.000 0.746 120 E HN -0.666 7.697 8.360 0.005 0.000 0.466 121 V N -4.028 115.888 119.914 0.004 0.000 2.346 121 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 121 V C 1.361 177.454 176.094 -0.002 0.000 1.037 121 V CA 3.171 65.472 62.300 0.001 0.000 1.029 121 V CB -0.762 31.066 31.823 0.007 0.000 0.663 121 V HN -0.279 7.892 8.190 0.006 0.023 0.454 122 D N 1.038 121.439 120.400 0.001 0.000 2.158 122 D HA -0.329 4.313 4.640 0.003 0.000 0.197 122 D C 2.476 178.776 176.300 -0.001 0.000 0.995 122 D CA 3.813 57.814 54.000 0.002 0.000 0.846 122 D CB -0.881 39.921 40.800 0.003 0.000 0.941 122 D HN 0.029 8.401 8.370 0.004 0.000 0.456 123 E N 0.213 120.412 120.200 -0.002 0.000 2.047 123 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 123 E C 2.115 178.709 176.600 -0.009 0.000 0.987 123 E CA 2.576 58.974 56.400 -0.004 0.000 0.799 123 E CB -0.279 29.418 29.700 -0.004 0.000 0.752 123 E HN -0.301 8.040 8.360 -0.001 0.018 0.449 124 M N -1.201 118.392 119.600 -0.012 0.000 2.159 124 M HA -0.485 3.982 4.480 -0.022 0.000 0.263 124 M C 2.012 178.299 176.300 -0.023 0.000 1.063 124 M CA 4.671 59.959 55.300 -0.020 0.000 1.110 124 M CB 0.146 32.733 32.600 -0.022 0.000 1.374 124 M HN -0.433 7.787 8.290 -0.009 0.065 0.411 125 I N -2.074 118.486 120.570 -0.016 0.000 2.439 125 I HA -0.313 3.848 4.170 -0.015 0.000 0.251 125 I C 1.612 177.728 176.117 -0.001 0.000 1.139 125 I CA 0.772 62.066 61.300 -0.009 0.000 1.438 125 I CB -1.754 36.244 38.000 -0.002 0.000 1.085 125 I HN 0.647 8.734 8.210 -0.013 0.116 0.427 126 R N 0.471 120.970 120.500 -0.002 0.000 2.105 126 R HA -0.423 3.920 4.340 0.004 0.000 0.239 126 R C 1.459 177.758 176.300 -0.002 0.000 1.135 126 R CA 3.435 59.535 56.100 0.000 0.000 0.967 126 R CB -0.153 30.146 30.300 -0.001 0.000 0.861 126 R HN 0.084 8.129 8.270 -0.004 0.222 0.442 127 E N -2.213 117.981 120.200 -0.009 0.000 2.028 127 E HA -0.245 4.098 4.350 -0.011 0.000 0.191 127 E C 1.150 177.743 176.600 -0.012 0.000 0.988 127 E CA 2.228 58.619 56.400 -0.013 0.000 0.799 127 E CB 0.125 29.812 29.700 -0.022 0.000 0.755 127 E HN -0.610 7.735 8.360 -0.011 0.008 0.447 128 A N -3.135 119.677 122.820 -0.013 0.000 2.014 128 A HA -0.115 4.198 4.320 -0.012 0.000 0.218 128 A C -0.005 177.590 177.584 0.019 0.000 1.163 128 A CA 0.884 52.919 52.037 -0.004 0.000 0.652 128 A CB 0.551 19.546 19.000 -0.008 0.000 0.808 128 A HN -0.810 7.329 8.150 -0.018 0.000 0.449 129 D N -0.623 119.789 120.400 0.020 0.000 2.479 129 D HA -0.192 4.819 4.640 0.047 -0.342 0.253 129 D C 0.264 176.581 176.300 0.028 0.000 1.278 129 D CA -0.104 53.915 54.000 0.032 0.000 1.145 129 D CB -1.431 39.384 40.800 0.025 0.000 1.118 129 D HN 0.187 8.428 8.370 0.011 0.136 0.513 130 I N 3.248 123.838 120.570 0.033 0.000 2.500 130 I HA -0.350 3.832 4.170 0.020 0.000 0.252 130 I C 0.812 176.948 176.117 0.031 0.000 1.142 130 I CA 2.090 63.407 61.300 0.028 0.000 1.451 130 I CB 0.177 38.196 38.000 0.031 0.000 1.093 130 I HN 0.204 8.833 8.210 0.043 -0.393 0.430 131 D N -1.177 119.248 120.400 0.041 0.000 2.312 131 D HA -0.120 4.541 4.640 0.036 0.000 0.211 131 D C 1.208 177.526 176.300 0.030 0.000 0.964 131 D CA 1.253 55.277 54.000 0.040 0.000 0.877 131 D CB 0.266 41.099 40.800 0.055 0.000 0.924 131 D HN -0.441 8.209 8.370 0.050 -0.250 0.515 132 G N -0.144 108.672 108.800 0.028 0.000 2.176 132 G HA2 -0.327 3.749 3.960 0.018 0.000 0.252 132 G HA3 -0.327 3.644 3.960 0.017 0.000 0.252 132 G C -0.195 174.717 174.900 0.020 0.000 1.024 132 G CA 0.499 45.611 45.100 0.020 0.000 0.755 132 G HN -0.192 8.071 8.290 0.030 0.046 0.507 133 D N 0.020 120.436 120.400 0.027 0.000 2.363 133 D HA -0.013 4.636 4.640 0.015 0.000 0.214 133 D C 1.221 177.534 176.300 0.021 0.000 1.093 133 D CA -1.410 52.603 54.000 0.022 0.000 0.837 133 D CB -0.293 40.525 40.800 0.029 0.000 0.948 133 D HN -0.101 8.612 8.370 0.035 -0.322 0.507 134 G N 0.115 108.929 108.800 0.022 0.000 2.168 134 G HA2 -0.550 3.419 3.960 0.016 0.000 0.257 134 G HA3 -0.550 3.418 3.960 0.014 0.000 0.257 134 G C -1.406 173.509 174.900 0.026 0.000 0.997 134 G CA 0.933 46.044 45.100 0.019 0.000 0.708 134 G HN 0.263 9.057 8.290 0.023 -0.490 0.520 135 Q N -3.359 116.466 119.800 0.042 0.000 2.501 135 Q HA 0.306 4.674 4.340 0.046 0.000 0.288 135 Q C -2.188 173.867 176.000 0.092 0.000 1.051 135 Q CA -1.271 54.569 55.803 0.063 0.000 0.788 135 Q CB 5.258 34.040 28.738 0.074 0.000 1.469 135 Q HN -0.179 8.483 8.270 0.045 -0.365 0.416 136 V N 0.758 120.738 119.914 0.111 0.000 2.384 136 V HA 0.339 4.825 4.120 0.127 -0.290 0.287 136 V C -1.259 175.007 176.094 0.285 0.000 1.020 136 V CA -1.907 60.479 62.300 0.143 0.000 0.850 136 V CB 1.863 33.720 31.823 0.056 0.000 0.987 136 V HN 0.333 8.579 8.190 0.094 0.000 0.436 137 N N 5.576 124.448 118.700 0.287 0.000 2.366 137 N HA 0.032 4.986 4.740 0.356 0.000 0.277 137 N C 0.553 176.258 175.510 0.326 0.000 1.275 137 N CA -0.927 52.305 53.050 0.303 0.000 0.964 137 N CB 2.000 40.630 38.487 0.237 0.000 1.167 137 N HN -0.760 7.928 8.380 0.215 -0.179 0.568 138 Y N 1.446 121.650 120.300 -0.159 0.000 2.163 138 Y HA -0.395 3.874 4.550 -0.468 0.000 0.288 138 Y C 1.517 177.484 175.900 0.111 0.000 1.136 138 Y CA 4.779 62.702 58.100 -0.296 0.000 1.147 138 Y CB 0.299 38.399 38.460 -0.600 0.000 0.987 138 Y HN 0.667 8.914 8.280 -0.054 0.000 0.509 139 E N -2.800 117.512 120.200 0.185 0.000 2.153 139 E HA -0.336 4.080 4.350 0.110 0.000 0.194 139 E C 2.513 179.167 176.600 0.089 0.000 0.988 139 E CA 3.585 60.061 56.400 0.127 0.000 0.811 139 E CB -0.559 29.222 29.700 0.135 0.000 0.746 139 E HN 0.331 8.823 8.360 0.220 0.000 0.466 140 E N -0.700 119.577 120.200 0.129 0.000 2.047 140 E HA -0.313 4.070 4.350 0.053 0.000 0.191 140 E C 1.992 178.640 176.600 0.080 0.000 0.987 140 E CA 2.700 59.157 56.400 0.096 0.000 0.799 140 E CB -0.242 29.531 29.700 0.121 0.000 0.752 140 E HN -0.203 8.143 8.360 0.166 0.113 0.449 141 F N 0.985 120.948 119.950 0.020 0.000 2.069 141 F HA -0.413 4.069 4.527 -0.074 0.000 0.298 141 F C 1.524 177.289 175.800 -0.059 0.000 1.113 141 F CA 3.507 61.490 58.000 -0.029 0.000 1.214 141 F CB 0.429 39.474 39.000 0.076 0.000 0.978 141 F HN -0.417 8.113 8.300 0.383 0.000 0.474 142 V N -4.407 115.525 119.914 0.029 0.000 2.594 142 V HA -0.416 3.571 4.120 -0.222 0.000 0.253 142 V C 1.958 177.967 176.094 -0.142 0.000 1.069 142 V CA 3.029 65.266 62.300 -0.104 0.000 1.082 142 V CB -0.495 31.314 31.823 -0.023 0.000 0.680 142 V HN -0.307 8.014 8.190 0.220 0.000 0.469 143 Q N -0.107 119.637 119.800 -0.093 0.000 2.167 143 Q HA -0.250 4.058 4.340 -0.052 0.000 0.202 143 Q C 2.129 178.054 176.000 -0.125 0.000 0.970 143 Q CA 2.760 58.519 55.803 -0.074 0.000 0.855 143 Q CB -0.394 28.325 28.738 -0.032 0.000 0.911 143 Q HN -0.063 8.024 8.270 -0.050 0.153 0.438 144 M N -0.363 119.112 119.600 -0.207 0.000 2.095 144 M HA -0.208 4.182 4.480 -0.149 0.000 0.257 144 M C 1.719 177.865 176.300 -0.256 0.000 1.089 144 M CA 2.454 57.619 55.300 -0.225 0.000 1.138 144 M CB 0.039 32.470 32.600 -0.282 0.000 1.303 144 M HN -0.495 7.506 8.290 -0.249 0.140 0.422 145 M N -2.377 116.972 119.600 -0.418 0.000 2.319 145 M HA -0.100 4.246 4.480 -0.223 0.000 0.265 145 M C 1.632 177.821 176.300 -0.186 0.000 1.068 145 M CA 2.066 57.176 55.300 -0.316 0.000 1.118 145 M CB -0.177 32.135 32.600 -0.480 0.000 1.395 145 M HN -0.207 7.684 8.290 -0.665 0.000 0.435 146 T N -1.866 112.583 114.554 -0.174 0.000 3.004 146 T HA 0.029 4.346 4.350 -0.056 0.000 0.243 146 T C 0.574 175.237 174.700 -0.062 0.000 1.020 146 T CA 0.761 62.813 62.100 -0.079 0.000 1.145 146 T CB 1.214 70.055 68.868 -0.045 0.000 0.876 146 T HN -0.249 7.729 8.240 -0.241 0.118 0.449 147 A N 0.440 123.217 122.820 -0.071 0.000 2.822 147 A HA -0.397 4.250 4.320 -0.047 -0.356 0.287 147 A C -0.393 177.177 177.584 -0.024 0.000 1.479 147 A CA 1.006 53.015 52.037 -0.047 0.000 0.779 147 A CB -2.072 16.898 19.000 -0.050 0.000 1.022 147 A HN 0.206 8.096 8.150 -0.096 0.203 0.532 148 K N 0.000 120.392 120.400 -0.014 0.000 2.780 148 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 148 K CA 0.000 56.287 56.287 0.000 0.000 0.838 148 K CB 0.000 32.508 32.500 0.013 0.000 1.064 148 K HN 0.000 8.225 8.250 -0.017 0.015 0.543