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 2kne_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 4.354 4.320 0.056 0.000 0.244 1 A C 0.000 177.617 177.584 0.054 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.019 19.000 0.031 0.000 0.831 2 D N -0.175 120.268 120.400 0.072 0.000 2.339 2 D HA -0.148 4.524 4.640 0.053 0.000 0.217 2 D C -0.007 176.346 176.300 0.088 0.000 1.050 2 D CA -0.195 53.846 54.000 0.070 0.000 0.856 2 D CB 0.044 40.884 40.800 0.067 0.000 0.922 2 D HN 0.108 8.528 8.370 0.083 0.000 0.518 3 Q N -0.587 119.283 119.800 0.117 0.000 2.430 3 Q HA 0.154 4.573 4.340 0.130 0.000 0.245 3 Q C -0.017 176.044 176.000 0.102 0.000 1.021 3 Q CA -0.430 55.462 55.803 0.147 0.000 0.867 3 Q CB -0.411 28.494 28.738 0.279 0.000 1.210 3 Q HN -0.242 8.016 8.270 0.114 0.081 0.487 4 L N 3.130 124.397 121.223 0.073 0.000 2.672 4 L HA 0.209 4.574 4.340 0.042 0.000 0.236 4 L C -0.070 176.826 176.870 0.042 0.000 1.092 4 L CA -0.365 54.503 54.840 0.047 0.000 0.887 4 L CB 0.886 42.965 42.059 0.033 0.000 1.168 4 L HN 0.248 8.521 8.230 0.071 0.000 0.502 5 T N -3.509 111.075 114.554 0.050 0.000 2.869 5 T HA 0.015 4.380 4.350 0.026 0.000 0.295 5 T C 1.046 175.772 174.700 0.043 0.000 0.987 5 T CA -1.189 60.933 62.100 0.037 0.000 1.109 5 T CB 1.330 70.217 68.868 0.032 0.000 0.932 5 T HN -0.777 7.500 8.240 0.061 0.000 0.518 6 E N 6.559 126.775 120.200 0.025 0.000 2.049 6 E HA -0.526 3.836 4.350 0.021 0.000 0.198 6 E C 1.572 178.191 176.600 0.031 0.000 1.007 6 E CA 3.502 59.915 56.400 0.021 0.000 0.809 6 E CB -0.058 29.645 29.700 0.005 0.000 0.749 6 E HN 0.705 9.075 8.360 0.017 0.000 0.450 7 E N -2.406 117.805 120.200 0.019 0.000 2.233 7 E HA -0.423 3.929 4.350 0.003 0.000 0.210 7 E C 2.274 178.882 176.600 0.013 0.000 1.046 7 E CA 2.830 59.236 56.400 0.009 0.000 0.844 7 E CB -1.102 28.598 29.700 0.001 0.000 0.741 7 E HN 0.382 8.751 8.360 0.014 0.000 0.465 8 Q N -0.896 118.931 119.800 0.045 0.000 2.119 8 Q HA -0.196 4.105 4.340 -0.065 0.000 0.201 8 Q C 2.541 178.670 176.000 0.214 0.000 0.972 8 Q CA 2.151 57.994 55.803 0.067 0.000 0.847 8 Q CB -0.207 28.634 28.738 0.170 0.000 0.903 8 Q HN -0.573 7.591 8.270 0.055 0.138 0.433 9 I N 0.058 120.754 120.570 0.209 0.000 2.208 9 I HA -0.571 3.827 4.170 0.380 0.000 0.245 9 I C 1.173 177.374 176.117 0.138 0.000 1.097 9 I CA 3.697 65.122 61.300 0.208 0.000 1.363 9 I CB -0.488 37.535 38.000 0.039 0.000 1.051 9 I HN 0.646 8.828 8.210 0.133 0.108 0.413 10 A N -0.749 122.105 122.820 0.057 0.000 1.892 10 A HA -0.431 3.897 4.320 0.012 0.000 0.218 10 A C 2.126 179.715 177.584 0.009 0.000 1.188 10 A CA 3.551 55.599 52.037 0.019 0.000 0.631 10 A CB -1.204 17.796 19.000 -0.000 0.000 0.822 10 A HN -0.470 7.714 8.150 0.047 -0.005 0.447 11 E N -1.539 118.641 120.200 -0.033 0.000 2.051 11 E HA -0.309 3.999 4.350 -0.070 0.000 0.192 11 E C 2.685 179.240 176.600 -0.074 0.000 0.991 11 E CA 2.583 58.919 56.400 -0.106 0.000 0.799 11 E CB -0.264 29.296 29.700 -0.233 0.000 0.748 11 E HN -0.556 7.715 8.360 -0.034 0.069 0.449 12 F N -0.500 119.495 119.950 0.075 0.000 2.126 12 F HA -0.387 4.260 4.527 0.200 0.000 0.299 12 F C 1.847 177.628 175.800 -0.031 0.000 1.096 12 F CA 3.583 61.648 58.000 0.109 0.000 1.255 12 F CB -0.583 38.519 39.000 0.170 0.000 0.997 12 F HN 0.218 8.517 8.300 -0.002 0.000 0.479 13 K N -0.496 119.952 120.400 0.081 0.000 2.015 13 K HA -0.536 3.638 4.320 -0.244 0.000 0.216 13 K C 2.036 178.632 176.600 -0.006 0.000 1.052 13 K CA 3.851 60.102 56.287 -0.060 0.000 0.937 13 K CB -0.322 32.161 32.500 -0.029 0.000 0.719 13 K HN 0.105 8.432 8.250 0.128 0.000 0.446 14 E N -1.972 118.234 120.200 0.010 0.000 2.097 14 E HA -0.382 3.956 4.350 -0.020 0.000 0.196 14 E C 2.539 179.140 176.600 0.002 0.000 1.000 14 E CA 2.551 58.949 56.400 -0.003 0.000 0.804 14 E CB -0.205 29.491 29.700 -0.007 0.000 0.740 14 E HN -0.795 7.571 8.360 0.009 0.000 0.454 15 A N -1.242 121.622 122.820 0.074 0.000 1.940 15 A HA -0.218 4.136 4.320 0.058 0.000 0.219 15 A C 2.619 180.160 177.584 -0.071 0.000 1.176 15 A CA 2.702 54.805 52.037 0.110 0.000 0.631 15 A CB -0.687 18.500 19.000 0.310 0.000 0.814 15 A HN -0.651 7.487 8.150 0.096 0.069 0.446 16 F N -2.322 117.375 119.950 -0.422 0.000 2.126 16 F HA -0.313 3.442 4.527 -1.288 0.000 0.299 16 F C 1.735 176.914 175.800 -1.036 0.000 1.096 16 F CA 2.044 59.521 58.000 -0.872 0.000 1.255 16 F CB -0.692 37.983 39.000 -0.542 0.000 0.997 16 F HN -0.047 8.320 8.300 0.296 0.111 0.479 17 S N -2.476 113.021 115.700 -0.339 0.000 2.469 17 S HA -0.290 4.026 4.470 -0.258 0.000 0.238 17 S C 1.201 175.606 174.600 -0.325 0.000 0.998 17 S CA 2.085 60.117 58.200 -0.279 0.000 0.957 17 S CB -0.261 62.863 63.200 -0.128 0.000 0.764 17 S HN -0.555 7.660 8.310 -0.158 0.000 0.514 18 L N -0.086 120.897 121.223 -0.401 0.000 2.046 18 L HA -0.199 4.070 4.340 -0.118 0.000 0.208 18 L C 0.952 177.724 176.870 -0.163 0.000 1.077 18 L CA 2.062 56.771 54.840 -0.218 0.000 0.747 18 L CB 0.038 42.043 42.059 -0.090 0.000 0.896 18 L HN -0.339 7.425 8.230 -0.458 0.191 0.432 19 F N -9.731 110.203 119.950 -0.026 0.000 2.720 19 F HA 0.108 4.624 4.527 -0.018 0.000 0.301 19 F C -0.349 175.422 175.800 -0.049 0.000 1.103 19 F CA -2.300 55.678 58.000 -0.036 0.000 1.291 19 F CB 0.374 39.347 39.000 -0.044 0.000 1.086 19 F HN -0.991 6.437 8.300 -1.454 0.000 0.592 20 D N 2.866 123.158 120.400 -0.180 0.000 2.416 20 D HA 0.016 4.941 4.640 0.140 -0.201 0.240 20 D C -0.005 176.286 176.300 -0.014 0.000 1.250 20 D CA 0.488 54.475 54.000 -0.022 0.000 0.967 20 D CB -0.977 39.746 40.800 -0.128 0.000 1.059 20 D HN -0.633 7.327 8.370 -0.684 0.000 0.512 21 K N 2.912 123.333 120.400 0.036 0.000 2.025 21 K HA -0.192 4.133 4.320 0.008 0.000 0.207 21 K C 0.871 177.478 176.600 0.011 0.000 1.049 21 K CA 1.821 58.120 56.287 0.020 0.000 0.933 21 K CB 0.270 32.789 32.500 0.032 0.000 0.714 21 K HN -0.127 8.168 8.250 0.075 0.000 0.438 22 D N -4.301 116.111 120.400 0.019 0.000 2.368 22 D HA 0.049 4.695 4.640 0.011 0.000 0.218 22 D C 0.207 176.516 176.300 0.015 0.000 1.112 22 D CA -1.291 52.718 54.000 0.016 0.000 0.834 22 D CB -0.927 39.885 40.800 0.020 0.000 0.953 22 D HN -0.370 8.018 8.370 0.030 0.000 0.505 23 G N 0.107 108.913 108.800 0.010 0.000 2.441 23 G HA2 -0.340 3.624 3.960 0.007 0.000 0.298 23 G HA3 -0.340 3.622 3.960 0.004 0.000 0.298 23 G C 0.378 175.294 174.900 0.027 0.000 0.949 23 G CA 1.535 46.642 45.100 0.011 0.000 1.072 23 G HN -0.312 7.799 8.290 0.005 0.182 0.512 24 D N -1.351 119.071 120.400 0.035 0.000 2.340 24 D HA -0.118 4.542 4.640 0.033 0.000 0.220 24 D C 1.587 177.919 176.300 0.054 0.000 1.039 24 D CA -0.455 53.569 54.000 0.039 0.000 0.866 24 D CB 0.129 40.950 40.800 0.036 0.000 0.913 24 D HN -0.685 7.864 8.370 0.037 -0.157 0.523 25 G N -1.085 107.757 108.800 0.069 0.000 2.176 25 G HA2 -0.383 3.651 3.960 0.123 0.000 0.253 25 G HA3 -0.383 3.634 3.960 0.094 0.000 0.253 25 G C -0.959 174.006 174.900 0.109 0.000 0.979 25 G CA 0.072 45.232 45.100 0.100 0.000 0.641 25 G HN 0.295 8.554 8.290 0.063 0.069 0.530 26 T N -3.327 111.276 114.554 0.081 0.000 2.903 26 T HA 0.443 4.836 4.350 0.072 0.000 0.299 26 T C -0.998 173.735 174.700 0.056 0.000 1.093 26 T CA -2.143 59.997 62.100 0.066 0.000 1.002 26 T CB 3.598 72.498 68.868 0.053 0.000 1.127 26 T HN -0.271 8.367 8.240 0.071 -0.355 0.488 27 I N 3.948 124.532 120.570 0.023 0.000 2.325 27 I HA 0.184 4.620 4.170 0.052 -0.235 0.291 27 I C -0.089 176.022 176.117 -0.011 0.000 1.019 27 I CA -0.752 60.546 61.300 -0.003 0.000 1.302 27 I CB 0.917 38.840 38.000 -0.129 0.000 1.401 27 I HN 0.086 8.301 8.210 0.009 0.000 0.485 28 T N 3.085 117.642 114.554 0.004 0.000 2.949 28 T HA 0.501 4.849 4.350 -0.004 0.000 0.287 28 T C 1.313 176.008 174.700 -0.008 0.000 1.034 28 T CA -2.450 59.651 62.100 0.001 0.000 1.018 28 T CB 2.856 71.731 68.868 0.013 0.000 1.135 28 T HN 0.131 8.735 8.240 0.024 -0.349 0.532 29 T N -0.287 114.262 114.554 -0.008 0.000 2.759 29 T HA -0.431 3.907 4.350 -0.020 0.000 0.269 29 T C 2.058 176.756 174.700 -0.004 0.000 1.042 29 T CA 3.988 66.081 62.100 -0.011 0.000 1.140 29 T CB -0.458 68.405 68.868 -0.008 0.000 0.864 29 T HN 0.595 8.832 8.240 -0.006 0.000 0.455 30 K N 1.049 121.451 120.400 0.004 0.000 1.973 30 K HA -0.340 3.984 4.320 0.007 0.000 0.212 30 K C 1.782 178.391 176.600 0.014 0.000 1.047 30 K CA 3.469 59.761 56.287 0.009 0.000 0.937 30 K CB -0.286 32.221 32.500 0.012 0.000 0.721 30 K HN 0.050 8.285 8.250 0.005 0.018 0.440 31 E N -1.372 118.842 120.200 0.023 0.000 2.153 31 E HA -0.293 4.080 4.350 0.038 0.000 0.194 31 E C 2.444 179.064 176.600 0.033 0.000 0.988 31 E CA 2.222 58.646 56.400 0.039 0.000 0.811 31 E CB -0.581 29.159 29.700 0.066 0.000 0.746 31 E HN -0.611 7.763 8.360 0.023 0.000 0.466 32 L N 0.785 122.012 121.223 0.006 0.000 1.976 32 L HA -0.364 3.961 4.340 -0.025 0.000 0.209 32 L C 1.944 178.811 176.870 -0.005 0.000 1.071 32 L CA 3.459 58.289 54.840 -0.018 0.000 0.746 32 L CB -0.164 41.869 42.059 -0.044 0.000 0.890 32 L HN -0.217 7.994 8.230 0.001 0.019 0.432 33 G N -4.027 104.772 108.800 -0.002 0.000 2.422 33 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.218 33 G HA3 -0.390 3.571 3.960 0.001 0.000 0.218 33 G C 0.969 175.876 174.900 0.011 0.000 1.146 33 G CA 2.315 47.416 45.100 0.002 0.000 0.769 33 G HN -0.308 7.979 8.290 -0.005 0.000 0.547 34 T N 5.121 119.685 114.554 0.017 0.000 2.652 34 T HA -0.529 3.832 4.350 0.020 0.000 0.267 34 T C 2.106 176.823 174.700 0.028 0.000 1.039 34 T CA 4.856 66.970 62.100 0.023 0.000 1.153 34 T CB -0.176 68.707 68.868 0.026 0.000 0.863 34 T HN -0.579 7.672 8.240 0.017 0.000 0.428 35 V N 1.690 121.625 119.914 0.035 0.000 2.287 35 V HA -0.555 3.592 4.120 0.045 0.000 0.248 35 V C 1.636 177.750 176.094 0.032 0.000 1.053 35 V CA 4.053 66.379 62.300 0.042 0.000 1.027 35 V CB -0.104 31.756 31.823 0.061 0.000 0.646 35 V HN -0.651 7.562 8.190 0.039 0.000 0.447 36 M N -1.045 118.568 119.600 0.021 0.000 2.149 36 M HA -0.449 4.043 4.480 0.019 0.000 0.261 36 M C 2.084 178.397 176.300 0.022 0.000 1.064 36 M CA 3.411 58.721 55.300 0.017 0.000 1.102 36 M CB -0.119 32.484 32.600 0.005 0.000 1.369 36 M HN -0.633 7.666 8.290 0.016 0.000 0.408 37 R N -1.287 119.226 120.500 0.021 0.000 2.117 37 R HA -0.342 4.207 4.340 0.020 -0.197 0.243 37 R C 2.236 178.557 176.300 0.035 0.000 1.143 37 R CA 3.607 59.722 56.100 0.024 0.000 0.968 37 R CB -0.223 30.090 30.300 0.022 0.000 0.863 37 R HN 0.111 8.310 8.270 0.019 0.082 0.444 38 S N -1.432 114.291 115.700 0.038 0.000 2.442 38 S HA -0.178 4.326 4.470 0.057 0.000 0.236 38 S C 1.188 175.818 174.600 0.050 0.000 1.007 38 S CA 2.526 60.753 58.200 0.045 0.000 0.965 38 S CB -0.327 62.893 63.200 0.034 0.000 0.773 38 S HN -0.419 7.787 8.310 0.033 0.124 0.504 39 L N 0.433 121.682 121.223 0.043 0.000 2.622 39 L HA -0.028 4.343 4.340 0.053 0.000 0.233 39 L C 0.364 177.262 176.870 0.047 0.000 1.156 39 L CA 0.258 55.126 54.840 0.046 0.000 0.866 39 L CB 0.184 42.265 42.059 0.037 0.000 0.980 39 L HN 0.020 8.066 8.230 0.037 0.206 0.448 40 G N -2.313 106.515 108.800 0.046 0.000 2.141 40 G HA2 -0.372 3.611 3.960 0.038 0.000 0.242 40 G HA3 -0.372 3.612 3.960 0.040 0.000 0.242 40 G C -1.149 173.764 174.900 0.022 0.000 0.982 40 G CA -0.069 45.054 45.100 0.037 0.000 0.662 40 G HN -0.239 7.870 8.290 0.047 0.209 0.527 41 Q N -1.052 118.760 119.800 0.021 0.000 2.248 41 Q HA 0.101 4.448 4.340 0.010 0.000 0.263 41 Q C -1.213 174.792 176.000 0.009 0.000 1.007 41 Q CA -1.154 54.657 55.803 0.013 0.000 0.877 41 Q CB 2.199 30.945 28.738 0.013 0.000 1.315 41 Q HN -0.459 7.788 8.270 0.024 0.037 0.454 42 N N 1.621 120.323 118.700 0.004 0.000 3.040 42 N HA 0.312 5.054 4.740 0.003 0.000 0.305 42 N C -2.122 173.389 175.510 0.001 0.000 1.611 42 N CA -1.967 51.084 53.050 0.002 0.000 1.049 42 N CB 0.165 38.651 38.487 -0.001 0.000 1.342 42 N HN 0.249 8.631 8.380 0.004 0.000 0.497 43 P HA 0.052 4.471 4.420 -0.001 0.000 0.268 43 P C -0.579 176.720 177.300 -0.002 0.000 1.205 43 P CA -0.061 63.038 63.100 -0.001 0.000 0.771 43 P CB 0.597 32.296 31.700 -0.002 0.000 0.858 44 T N 0.773 115.325 114.554 -0.003 0.000 2.816 44 T HA 0.006 4.355 4.350 -0.002 0.000 0.282 44 T C 1.546 176.244 174.700 -0.004 0.000 0.993 44 T CA -1.560 60.539 62.100 -0.003 0.000 0.994 44 T CB 1.449 70.314 68.868 -0.003 0.000 1.025 44 T HN -0.180 8.058 8.240 -0.003 0.000 0.529 45 E N 3.723 123.921 120.200 -0.003 0.000 2.085 45 E HA -0.375 3.973 4.350 -0.004 0.000 0.194 45 E C 1.496 178.092 176.600 -0.005 0.000 0.994 45 E CA 2.951 59.349 56.400 -0.004 0.000 0.801 45 E CB -0.144 29.555 29.700 -0.003 0.000 0.743 45 E HN 0.610 8.969 8.360 -0.003 0.000 0.453 46 A N -2.129 120.687 122.820 -0.005 0.000 2.076 46 A HA -0.279 4.037 4.320 -0.006 0.000 0.220 46 A C 1.321 178.899 177.584 -0.009 0.000 1.160 46 A CA 2.549 54.582 52.037 -0.007 0.000 0.653 46 A CB -0.662 18.335 19.000 -0.006 0.000 0.801 46 A HN -0.232 7.916 8.150 -0.005 0.000 0.455 47 E N -0.935 119.260 120.200 -0.009 0.000 2.106 47 E HA -0.235 4.107 4.350 -0.012 0.000 0.192 47 E C 1.962 178.553 176.600 -0.015 0.000 0.984 47 E CA 2.453 58.846 56.400 -0.011 0.000 0.806 47 E CB -0.446 29.248 29.700 -0.010 0.000 0.750 47 E HN -0.500 7.692 8.360 -0.007 0.164 0.458 48 L N -1.734 119.481 121.223 -0.013 0.000 2.042 48 L HA -0.365 3.963 4.340 -0.021 0.000 0.210 48 L C 2.132 178.991 176.870 -0.018 0.000 1.076 48 L CA 3.580 58.410 54.840 -0.016 0.000 0.749 48 L CB -0.486 41.565 42.059 -0.012 0.000 0.893 48 L HN -0.429 7.703 8.230 -0.010 0.092 0.432 49 Q N -0.700 119.091 119.800 -0.014 0.000 1.994 49 Q HA -0.385 3.947 4.340 -0.014 0.000 0.198 49 Q C 2.147 178.138 176.000 -0.017 0.000 0.976 49 Q CA 3.438 59.232 55.803 -0.014 0.000 0.828 49 Q CB -0.201 28.531 28.738 -0.010 0.000 0.894 49 Q HN -0.641 7.523 8.270 -0.012 0.099 0.432 50 D N -0.269 120.122 120.400 -0.016 0.000 2.116 50 D HA -0.285 4.346 4.640 -0.015 0.000 0.193 50 D C 2.594 178.880 176.300 -0.023 0.000 0.998 50 D CA 3.171 57.161 54.000 -0.017 0.000 0.836 50 D CB -0.304 40.487 40.800 -0.015 0.000 0.951 50 D HN -0.311 8.051 8.370 -0.014 0.000 0.449 51 M N -1.746 117.838 119.600 -0.027 0.000 2.077 51 M HA -0.341 4.117 4.480 -0.036 0.000 0.261 51 M C 2.034 178.308 176.300 -0.043 0.000 1.070 51 M CA 2.264 57.542 55.300 -0.036 0.000 1.125 51 M CB -0.585 31.992 32.600 -0.039 0.000 1.339 51 M HN -0.334 7.942 8.290 -0.024 0.000 0.409 52 I N -0.553 119.992 120.570 -0.041 0.000 2.163 52 I HA -0.582 3.554 4.170 -0.058 0.000 0.243 52 I C 2.002 178.097 176.117 -0.036 0.000 1.085 52 I CA 2.447 63.721 61.300 -0.044 0.000 1.347 52 I CB -1.352 36.626 38.000 -0.036 0.000 1.044 52 I HN -0.466 7.723 8.210 -0.036 0.000 0.408 53 N N -1.448 117.236 118.700 -0.027 0.000 2.205 53 N HA -0.370 4.359 4.740 -0.018 0.000 0.186 53 N C 1.243 176.739 175.510 -0.023 0.000 1.015 53 N CA 3.183 56.220 53.050 -0.021 0.000 0.862 53 N CB -0.159 38.318 38.487 -0.016 0.000 0.986 53 N HN -0.131 8.234 8.380 -0.025 0.000 0.429 54 E N -2.471 117.712 120.200 -0.028 0.000 2.072 54 E HA -0.175 4.160 4.350 -0.024 0.000 0.191 54 E C 1.342 177.920 176.600 -0.036 0.000 0.985 54 E CA 1.616 57.998 56.400 -0.030 0.000 0.801 54 E CB 0.152 29.832 29.700 -0.032 0.000 0.750 54 E HN -0.678 7.557 8.360 -0.030 0.108 0.452 55 V N -3.414 116.473 119.914 -0.046 0.000 3.052 55 V HA -0.087 4.000 4.120 -0.054 0.000 0.254 55 V C 0.342 176.412 176.094 -0.040 0.000 1.100 55 V CA 0.986 63.253 62.300 -0.056 0.000 1.112 55 V CB 0.551 32.323 31.823 -0.085 0.000 0.738 55 V HN -0.895 7.265 8.190 -0.049 0.000 0.469 56 D N 0.261 120.643 120.400 -0.030 0.000 2.455 56 D HA -0.027 4.772 4.640 -0.014 -0.168 0.234 56 D C 0.574 176.869 176.300 -0.008 0.000 1.224 56 D CA -1.239 52.751 54.000 -0.017 0.000 0.999 56 D CB -0.842 39.950 40.800 -0.015 0.000 1.072 56 D HN -0.423 7.798 8.370 -0.033 0.129 0.514 57 A N 7.826 130.644 122.820 -0.003 0.000 1.933 57 A HA -0.258 4.060 4.320 -0.003 0.000 0.218 57 A C 0.775 178.363 177.584 0.007 0.000 1.175 57 A CA 2.559 54.597 52.037 0.002 0.000 0.628 57 A CB 0.075 19.079 19.000 0.006 0.000 0.814 57 A HN -0.078 8.078 8.150 -0.004 -0.008 0.444 58 D N -5.104 115.303 120.400 0.012 0.000 2.340 58 D HA -0.043 4.605 4.640 0.013 0.000 0.220 58 D C 1.176 177.482 176.300 0.010 0.000 1.039 58 D CA -0.714 53.294 54.000 0.014 0.000 0.866 58 D CB -0.270 40.543 40.800 0.022 0.000 0.913 58 D HN -0.513 8.149 8.370 0.014 -0.283 0.523 59 G N -0.275 108.528 108.800 0.006 0.000 2.203 59 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 59 G HA3 -0.368 3.594 3.960 0.003 0.000 0.263 59 G C 0.675 175.578 174.900 0.005 0.000 1.012 59 G CA 1.053 46.155 45.100 0.003 0.000 0.749 59 G HN -0.490 7.702 8.290 0.004 0.100 0.512 60 N N 1.041 119.746 118.700 0.009 0.000 2.398 60 N HA -0.104 4.643 4.740 0.011 0.000 0.188 60 N C 1.259 176.774 175.510 0.008 0.000 1.122 60 N CA -0.804 52.252 53.050 0.011 0.000 0.866 60 N CB 0.211 38.708 38.487 0.018 0.000 0.970 60 N HN -0.266 8.611 8.380 0.010 -0.491 0.462 61 G N 0.865 109.667 108.800 0.003 0.000 2.179 61 G HA2 -0.416 3.541 3.960 -0.004 0.000 0.260 61 G HA3 -0.416 3.544 3.960 0.001 0.000 0.260 61 G C -1.482 173.417 174.900 -0.003 0.000 0.977 61 G CA 0.591 45.691 45.100 -0.001 0.000 0.641 61 G HN 0.805 9.315 8.290 0.002 -0.218 0.533 62 T N -4.598 109.956 114.554 0.000 0.000 2.816 62 T HA 0.480 4.889 4.350 -0.013 -0.067 0.299 62 T C -1.373 173.326 174.700 -0.002 0.000 1.230 62 T CA -2.176 59.922 62.100 -0.003 0.000 1.007 62 T CB 3.719 72.593 68.868 0.010 0.000 1.289 62 T HN -0.310 8.326 8.240 0.005 -0.393 0.508 63 I N 2.181 122.743 120.570 -0.013 0.000 2.354 63 I HA 0.572 4.987 4.170 0.008 -0.240 0.292 63 I C -0.516 175.619 176.117 0.031 0.000 0.989 63 I CA -2.829 58.467 61.300 -0.006 0.000 1.188 63 I CB 0.486 38.453 38.000 -0.055 0.000 1.342 63 I HN -0.119 8.075 8.210 -0.026 0.000 0.457 64 D N 6.624 127.074 120.400 0.083 0.000 2.549 64 D HA 0.297 5.015 4.640 0.130 0.000 0.270 64 D C 0.384 176.833 176.300 0.249 0.000 1.181 64 D CA -2.047 52.042 54.000 0.148 0.000 1.070 64 D CB 1.261 42.152 40.800 0.152 0.000 1.154 64 D HN -0.418 8.168 8.370 0.078 -0.169 0.602 65 F N -0.775 119.315 119.950 0.233 0.000 2.046 65 F HA -0.187 4.650 4.527 0.518 0.000 0.297 65 F C -0.810 175.136 175.800 0.243 0.000 1.123 65 F CA 4.506 62.695 58.000 0.316 0.000 1.199 65 F CB -2.082 37.031 39.000 0.187 0.000 0.972 65 F HN 0.577 9.131 8.300 0.425 0.000 0.474 66 P HA -0.365 4.186 4.420 0.217 0.000 0.216 66 P C 1.743 179.166 177.300 0.205 0.000 1.157 66 P CA 3.075 66.320 63.100 0.240 0.000 0.880 66 P CB -0.585 31.198 31.700 0.138 0.000 0.791 67 E N -3.184 117.120 120.200 0.174 0.000 2.333 67 E HA -0.276 4.109 4.350 0.057 0.000 0.198 67 E C 2.401 179.050 176.600 0.082 0.000 1.007 67 E CA 2.022 58.479 56.400 0.095 0.000 0.845 67 E CB -0.525 29.212 29.700 0.061 0.000 0.766 67 E HN -0.584 8.104 8.360 0.183 -0.219 0.507 68 F N 1.244 121.218 119.950 0.041 0.000 2.074 68 F HA -0.261 4.206 4.527 -0.101 0.000 0.293 68 F C 0.885 176.698 175.800 0.022 0.000 1.116 68 F CA 3.821 61.813 58.000 -0.013 0.000 1.212 68 F CB 0.556 39.543 39.000 -0.021 0.000 0.998 68 F HN -0.052 8.261 8.300 0.377 0.213 0.471 69 L N -1.949 119.457 121.223 0.305 0.000 2.012 69 L HA -0.546 3.827 4.340 0.054 0.000 0.210 69 L C 1.832 178.710 176.870 0.015 0.000 1.073 69 L CA 3.482 58.390 54.840 0.113 0.000 0.748 69 L CB -0.560 41.563 42.059 0.108 0.000 0.891 69 L HN -0.236 8.289 8.230 0.492 0.000 0.431 70 T N 0.338 114.905 114.554 0.022 0.000 2.649 70 T HA -0.507 3.847 4.350 0.006 0.000 0.268 70 T C 1.926 176.599 174.700 -0.045 0.000 1.036 70 T CA 4.766 66.863 62.100 -0.006 0.000 1.157 70 T CB -0.469 68.397 68.868 -0.004 0.000 0.861 70 T HN -0.430 7.847 8.240 0.062 0.000 0.445 71 M N -0.310 119.224 119.600 -0.110 0.000 2.132 71 M HA -0.380 4.039 4.480 -0.101 0.000 0.263 71 M C 1.865 178.093 176.300 -0.120 0.000 1.065 71 M CA 3.572 58.784 55.300 -0.147 0.000 1.122 71 M CB -0.179 32.266 32.600 -0.259 0.000 1.365 71 M HN -0.813 7.403 8.290 -0.132 -0.005 0.411 72 M N -2.821 116.697 119.600 -0.137 0.000 2.149 72 M HA -0.351 4.125 4.480 -0.006 0.000 0.261 72 M C 1.781 178.126 176.300 0.074 0.000 1.064 72 M CA 2.173 57.474 55.300 0.001 0.000 1.102 72 M CB -0.808 31.861 32.600 0.116 0.000 1.369 72 M HN -0.561 7.539 8.290 -0.214 0.061 0.408 73 A N -4.262 118.589 122.820 0.052 0.000 1.969 73 A HA -0.149 4.233 4.320 0.103 0.000 0.218 73 A C 1.710 179.319 177.584 0.041 0.000 1.169 73 A CA 1.836 53.912 52.037 0.065 0.000 0.635 73 A CB 0.174 19.203 19.000 0.048 0.000 0.810 73 A HN -0.153 7.994 8.150 0.019 0.014 0.445 74 R N -4.208 116.300 120.500 0.014 0.000 2.312 74 R HA 0.024 4.372 4.340 0.013 0.000 0.205 74 R C 0.589 176.890 176.300 0.002 0.000 0.904 74 R CA 0.221 56.324 56.100 0.005 0.000 1.052 74 R CB 0.641 30.936 30.300 -0.008 0.000 1.014 74 R HN -0.640 7.517 8.270 -0.001 0.112 0.503 75 K N 1.693 122.093 120.400 0.001 0.000 2.751 75 K HA 0.016 4.330 4.320 -0.010 0.000 0.252 75 K C -0.259 176.355 176.600 0.024 0.000 1.277 75 K CA -0.458 55.829 56.287 -0.001 0.000 1.226 75 K CB -1.357 31.131 32.500 -0.021 0.000 1.658 75 K HN -0.203 7.880 8.250 0.004 0.169 0.303 76 M N 0.660 120.274 119.600 0.023 0.000 2.475 76 M HA 0.066 4.568 4.480 0.037 0.000 0.283 76 M C -0.309 176.004 176.300 0.021 0.000 1.165 76 M CA -1.769 53.548 55.300 0.029 0.000 0.976 76 M CB -0.033 32.586 32.600 0.031 0.000 1.428 76 M HN -0.538 7.693 8.290 0.016 0.068 0.495 77 K N 1.870 122.279 120.400 0.015 0.000 2.550 77 K HA -0.226 4.100 4.320 0.010 0.000 0.280 77 K C -0.118 176.491 176.600 0.015 0.000 0.987 77 K CA 0.815 57.109 56.287 0.012 0.000 1.048 77 K CB 0.789 33.294 32.500 0.007 0.000 0.879 77 K HN -0.635 7.539 8.250 0.012 0.083 0.491 78 D N 4.918 125.326 120.400 0.014 0.000 2.365 78 D HA -0.001 4.649 4.640 0.016 0.000 0.237 78 D C -0.344 175.965 176.300 0.015 0.000 1.190 78 D CA -0.335 53.673 54.000 0.015 0.000 0.867 78 D CB 0.205 41.012 40.800 0.013 0.000 1.050 78 D HN 0.133 8.510 8.370 0.012 0.000 0.491 79 T N 7.436 122.000 114.554 0.017 0.000 2.728 79 T HA 0.053 4.413 4.350 0.018 0.000 0.296 79 T C -0.906 173.805 174.700 0.018 0.000 0.940 79 T CA 0.076 62.188 62.100 0.019 0.000 1.013 79 T CB 1.064 69.945 68.868 0.022 0.000 0.912 79 T HN 0.001 8.252 8.240 0.018 0.000 0.484 80 D N 6.609 127.020 120.400 0.017 0.000 2.363 80 D HA -0.070 4.579 4.640 0.014 0.000 0.263 80 D C 1.092 177.404 176.300 0.020 0.000 1.258 80 D CA -0.078 53.932 54.000 0.017 0.000 0.907 80 D CB 0.774 41.584 40.800 0.016 0.000 1.107 80 D HN 0.298 8.678 8.370 0.017 0.000 0.495 81 S N 6.727 122.438 115.700 0.018 0.000 2.462 81 S HA -0.398 4.085 4.470 0.021 0.000 0.251 81 S C 0.880 175.496 174.600 0.026 0.000 1.018 81 S CA 2.996 61.207 58.200 0.019 0.000 0.988 81 S CB -0.084 63.123 63.200 0.011 0.000 0.766 81 S HN 0.486 8.805 8.310 0.015 0.000 0.504 82 E N 0.447 120.663 120.200 0.027 0.000 2.152 82 E HA -0.262 4.111 4.350 0.039 0.000 0.192 82 E C 1.321 177.947 176.600 0.043 0.000 0.983 82 E CA 2.058 58.479 56.400 0.035 0.000 0.818 82 E CB -0.051 29.666 29.700 0.028 0.000 0.758 82 E HN -0.831 7.684 8.360 0.022 -0.142 0.467 83 E N -1.129 119.093 120.200 0.038 0.000 2.130 83 E HA -0.403 3.971 4.350 0.039 0.000 0.196 83 E C 1.710 178.343 176.600 0.055 0.000 0.998 83 E CA 3.032 59.457 56.400 0.041 0.000 0.806 83 E CB 0.146 29.867 29.700 0.035 0.000 0.738 83 E HN 0.360 8.601 8.360 0.031 0.138 0.459 84 E N -4.996 115.240 120.200 0.059 0.000 2.442 84 E HA -0.064 4.334 4.350 0.080 0.000 0.195 84 E C 1.566 178.225 176.600 0.098 0.000 1.030 84 E CA 1.147 57.593 56.400 0.076 0.000 0.869 84 E CB -0.167 29.574 29.700 0.068 0.000 0.857 84 E HN -0.591 7.787 8.360 0.051 0.012 0.505 85 I N 2.092 122.719 120.570 0.094 0.000 2.060 85 I HA -0.455 3.805 4.170 0.150 0.000 0.233 85 I C 1.938 178.155 176.117 0.168 0.000 1.054 85 I CA 2.556 63.934 61.300 0.130 0.000 1.318 85 I CB -0.880 37.181 38.000 0.101 0.000 1.054 85 I HN -0.189 7.871 8.210 0.074 0.194 0.395 86 R N -2.355 118.226 120.500 0.134 0.000 2.081 86 R HA -0.346 4.096 4.340 0.170 0.000 0.235 86 R C 2.537 178.928 176.300 0.153 0.000 1.131 86 R CA 3.373 59.555 56.100 0.137 0.000 0.960 86 R CB -0.418 29.927 30.300 0.074 0.000 0.856 86 R HN -0.430 7.902 8.270 0.104 0.000 0.436 87 E N -0.806 119.465 120.200 0.118 0.000 2.077 87 E HA -0.287 4.127 4.350 0.107 0.000 0.193 87 E C 1.943 178.620 176.600 0.129 0.000 0.989 87 E CA 2.458 58.925 56.400 0.112 0.000 0.800 87 E CB -0.306 29.446 29.700 0.088 0.000 0.746 87 E HN -0.323 8.098 8.360 0.102 0.000 0.452 88 A N -2.129 120.769 122.820 0.129 0.000 2.070 88 A HA -0.186 4.239 4.320 0.175 0.000 0.220 88 A C 1.646 179.221 177.584 -0.015 0.000 1.159 88 A CA 2.486 54.589 52.037 0.111 0.000 0.656 88 A CB -0.652 18.413 19.000 0.108 0.000 0.800 88 A HN -0.259 7.864 8.150 0.130 0.105 0.453 89 F N -0.428 119.416 119.950 -0.177 0.000 2.128 89 F HA -0.316 3.801 4.527 -0.683 0.000 0.295 89 F C 1.185 176.943 175.800 -0.071 0.000 1.100 89 F CA 3.208 61.019 58.000 -0.314 0.000 1.260 89 F CB 0.445 39.316 39.000 -0.214 0.000 1.009 89 F HN -0.615 7.613 8.300 0.179 0.180 0.476 90 R N -1.640 118.930 120.500 0.117 0.000 2.103 90 R HA -0.422 3.955 4.340 0.063 0.000 0.242 90 R C 2.026 178.328 176.300 0.004 0.000 1.142 90 R CA 3.427 59.564 56.100 0.061 0.000 0.960 90 R CB -0.251 30.108 30.300 0.097 0.000 0.858 90 R HN -0.818 7.582 8.270 0.216 0.000 0.439 91 V N -2.604 117.356 119.914 0.077 0.000 2.358 91 V HA -0.378 3.765 4.120 0.039 0.000 0.246 91 V C 1.512 177.636 176.094 0.049 0.000 1.047 91 V CA 2.857 65.213 62.300 0.092 0.000 1.035 91 V CB -0.363 31.570 31.823 0.183 0.000 0.658 91 V HN -0.866 7.385 8.190 0.116 0.008 0.452 92 F N -2.957 116.856 119.950 -0.228 0.000 2.186 92 F HA -0.259 4.188 4.527 -0.134 0.000 0.299 92 F C 1.127 176.725 175.800 -0.336 0.000 1.090 92 F CA 1.819 59.657 58.000 -0.270 0.000 1.307 92 F CB 0.246 39.012 39.000 -0.389 0.000 1.019 92 F HN -0.967 7.564 8.300 0.385 0.000 0.489 93 D N -1.863 118.347 120.400 -0.317 0.000 2.517 93 D HA 0.084 4.771 4.640 -0.211 -0.174 0.220 93 D C 0.930 177.158 176.300 -0.121 0.000 1.158 93 D CA -1.443 52.386 54.000 -0.285 0.000 0.992 93 D CB -1.380 39.158 40.800 -0.436 0.000 1.058 93 D HN 0.005 8.014 8.370 -0.425 0.105 0.516 94 K N 5.993 126.340 120.400 -0.088 0.000 2.032 94 K HA -0.281 4.002 4.320 -0.063 0.000 0.209 94 K C 0.733 177.311 176.600 -0.037 0.000 1.048 94 K CA 2.540 58.789 56.287 -0.064 0.000 0.927 94 K CB 0.233 32.688 32.500 -0.075 0.000 0.712 94 K HN -0.258 8.159 8.250 -0.095 -0.224 0.441 95 D N -5.556 114.831 120.400 -0.022 0.000 2.339 95 D HA 0.025 4.661 4.640 -0.007 0.000 0.217 95 D C 0.259 176.570 176.300 0.018 0.000 1.050 95 D CA -0.953 53.046 54.000 -0.001 0.000 0.856 95 D CB -0.705 40.098 40.800 0.006 0.000 0.922 95 D HN -0.630 7.952 8.370 -0.023 -0.226 0.518 96 G N -0.109 108.701 108.800 0.017 0.000 2.366 96 G HA2 -0.381 3.808 3.960 0.054 0.000 0.299 96 G HA3 -0.381 3.606 3.960 0.045 0.000 0.299 96 G C 0.456 175.402 174.900 0.077 0.000 1.020 96 G CA 1.140 46.269 45.100 0.048 0.000 1.026 96 G HN -0.532 7.597 8.290 -0.008 0.156 0.512 97 N N 0.420 119.181 118.700 0.102 0.000 2.322 97 N HA -0.107 4.706 4.740 0.121 0.000 0.194 97 N C 1.214 176.877 175.510 0.255 0.000 1.126 97 N CA -1.176 51.967 53.050 0.155 0.000 0.845 97 N CB 0.197 38.773 38.487 0.150 0.000 0.976 97 N HN -0.488 8.363 8.380 0.084 -0.421 0.475 98 G N -1.687 107.223 108.800 0.182 0.000 2.176 98 G HA2 -0.444 3.561 3.960 0.075 0.000 0.253 98 G HA3 -0.444 3.510 3.960 -0.010 0.000 0.253 98 G C -1.856 172.918 174.900 -0.209 0.000 0.979 98 G CA 0.660 45.785 45.100 0.042 0.000 0.641 98 G HN -0.063 8.444 8.290 0.158 -0.123 0.530 99 Y N -3.360 117.049 120.300 0.181 0.000 2.588 99 Y HA 0.231 4.945 4.550 0.273 0.000 0.343 99 Y C -1.225 174.704 175.900 0.048 0.000 1.065 99 Y CA -1.199 57.001 58.100 0.166 0.000 1.038 99 Y CB 3.857 42.385 38.460 0.113 0.000 1.297 99 Y HN -0.177 8.711 8.280 0.310 -0.422 0.467 100 I N 2.617 123.308 120.570 0.202 0.000 2.312 100 I HA 0.111 4.408 4.170 -0.026 -0.143 0.291 100 I C -0.876 175.317 176.117 0.127 0.000 1.031 100 I CA -0.341 61.005 61.300 0.077 0.000 1.293 100 I CB 0.943 38.996 38.000 0.087 0.000 1.403 100 I HN 0.477 8.869 8.210 0.304 0.000 0.484 101 S N 6.638 122.383 115.700 0.075 0.000 2.610 101 S HA 0.208 4.723 4.470 0.074 0.000 0.273 101 S C 0.708 175.337 174.600 0.048 0.000 1.274 101 S CA -1.796 56.440 58.200 0.060 0.000 1.023 101 S CB 1.952 65.171 63.200 0.033 0.000 0.962 101 S HN 0.411 9.158 8.310 0.039 -0.413 0.523 102 A N 6.880 129.727 122.820 0.044 0.000 1.883 102 A HA -0.367 3.985 4.320 0.053 0.000 0.217 102 A C 1.160 178.755 177.584 0.018 0.000 1.186 102 A CA 3.652 55.712 52.037 0.038 0.000 0.624 102 A CB -0.272 18.747 19.000 0.031 0.000 0.822 102 A HN 0.956 9.132 8.150 0.042 0.000 0.444 103 A N -2.426 120.399 122.820 0.008 0.000 1.917 103 A HA -0.362 3.958 4.320 0.001 0.000 0.219 103 A C 2.099 179.674 177.584 -0.015 0.000 1.182 103 A CA 3.117 55.153 52.037 -0.003 0.000 0.633 103 A CB -0.808 18.186 19.000 -0.009 0.000 0.819 103 A HN 0.325 8.482 8.150 0.011 0.000 0.448 104 E N -1.820 118.364 120.200 -0.026 0.000 2.072 104 E HA -0.345 3.962 4.350 -0.073 0.000 0.191 104 E C 2.412 178.950 176.600 -0.104 0.000 0.985 104 E CA 2.560 58.920 56.400 -0.067 0.000 0.801 104 E CB -0.312 29.345 29.700 -0.072 0.000 0.750 104 E HN -0.636 7.618 8.360 -0.013 0.098 0.452 105 L N -0.527 120.661 121.223 -0.059 0.000 2.046 105 L HA -0.307 3.920 4.340 -0.187 0.000 0.208 105 L C 1.884 178.716 176.870 -0.064 0.000 1.077 105 L CA 2.634 57.435 54.840 -0.066 0.000 0.747 105 L CB -0.125 41.967 42.059 0.055 0.000 0.896 105 L HN -0.320 7.816 8.230 -0.010 0.088 0.432 106 R N -1.559 118.929 120.500 -0.019 0.000 2.140 106 R HA -0.482 3.852 4.340 -0.010 0.000 0.250 106 R C 1.847 178.137 176.300 -0.017 0.000 1.150 106 R CA 3.530 59.625 56.100 -0.008 0.000 0.966 106 R CB -0.476 29.829 30.300 0.009 0.000 0.869 106 R HN -0.117 8.149 8.270 -0.007 0.000 0.445 107 H N -1.990 117.015 119.070 -0.110 0.000 2.456 107 H HA -0.172 4.334 4.556 -0.082 0.000 0.296 107 H C 2.010 177.253 175.328 -0.142 0.000 1.079 107 H CA 2.740 58.718 56.048 -0.117 0.000 1.322 107 H CB -0.459 29.223 29.762 -0.134 0.000 1.388 107 H HN -0.522 7.791 8.280 0.065 0.006 0.538 108 V N -0.642 119.111 119.914 -0.268 0.000 2.332 108 V HA -0.607 3.291 4.120 -0.370 0.000 0.248 108 V C 1.449 177.417 176.094 -0.210 0.000 1.055 108 V CA 3.790 65.903 62.300 -0.312 0.000 1.038 108 V CB -0.262 31.369 31.823 -0.319 0.000 0.651 108 V HN 0.205 8.132 8.190 -0.197 0.146 0.450 109 M N -1.906 117.607 119.600 -0.144 0.000 2.082 109 M HA -0.568 3.879 4.480 -0.054 0.000 0.258 109 M C 1.885 178.112 176.300 -0.122 0.000 1.069 109 M CA 4.541 59.786 55.300 -0.092 0.000 1.102 109 M CB -0.414 32.151 32.600 -0.058 0.000 1.336 109 M HN -0.697 7.518 8.290 -0.124 0.000 0.404 110 T N -1.178 113.259 114.554 -0.196 0.000 2.720 110 T HA -0.393 3.888 4.350 -0.114 0.000 0.268 110 T C 1.681 176.272 174.700 -0.182 0.000 1.037 110 T CA 3.863 65.848 62.100 -0.192 0.000 1.144 110 T CB -0.802 67.909 68.868 -0.263 0.000 0.864 110 T HN 0.142 8.236 8.240 -0.228 0.009 0.444 111 N N 0.466 119.017 118.700 -0.249 0.000 2.142 111 N HA -0.162 4.506 4.740 -0.120 0.000 0.186 111 N C 1.463 176.932 175.510 -0.067 0.000 1.023 111 N CA 2.071 55.033 53.050 -0.148 0.000 0.852 111 N CB -0.281 38.117 38.487 -0.148 0.000 0.998 111 N HN -0.679 7.382 8.380 -0.358 0.103 0.424 112 L N -3.691 117.497 121.223 -0.057 0.000 2.418 112 L HA -0.026 4.313 4.340 -0.001 0.000 0.218 112 L C 1.082 177.940 176.870 -0.020 0.000 1.125 112 L CA 0.482 55.312 54.840 -0.017 0.000 0.835 112 L CB 0.451 42.510 42.059 0.001 0.000 0.953 112 L HN -0.503 7.600 8.230 -0.083 0.078 0.454 113 G N -1.663 107.116 108.800 -0.036 0.000 2.182 113 G HA2 -0.329 3.611 3.960 -0.034 0.000 0.248 113 G HA3 -0.329 3.620 3.960 -0.020 0.000 0.248 113 G C 0.065 174.953 174.900 -0.020 0.000 1.042 113 G CA 0.740 45.823 45.100 -0.027 0.000 0.775 113 G HN -0.067 8.038 8.290 -0.057 0.150 0.501 114 E N -1.726 118.461 120.200 -0.021 0.000 2.318 114 E HA -0.202 4.142 4.350 -0.009 0.000 0.193 114 E C -0.174 176.419 176.600 -0.013 0.000 0.998 114 E CA 0.059 56.451 56.400 -0.013 0.000 0.859 114 E CB 0.280 29.976 29.700 -0.007 0.000 0.812 114 E HN -0.640 7.702 8.360 -0.029 0.000 0.492 115 K N -1.604 118.785 120.400 -0.020 0.000 3.689 115 K HA -0.399 3.909 4.320 -0.019 0.000 0.276 115 K C -1.335 175.259 176.600 -0.010 0.000 0.932 115 K CA 0.291 56.568 56.287 -0.016 0.000 0.758 115 K CB -1.628 30.865 32.500 -0.013 0.000 1.500 115 K HN -0.190 8.013 8.250 -0.028 0.030 0.448 116 L N -0.896 120.322 121.223 -0.009 0.000 2.417 116 L HA 0.082 4.420 4.340 -0.002 0.000 0.268 116 L C 0.743 177.612 176.870 -0.002 0.000 1.158 116 L CA -0.120 54.718 54.840 -0.003 0.000 0.819 116 L CB 0.559 42.619 42.059 0.000 0.000 1.112 116 L HN -0.292 7.930 8.230 -0.014 0.000 0.458 117 T N -2.647 111.908 114.554 0.001 0.000 2.770 117 T HA 0.074 4.425 4.350 0.001 0.000 0.281 117 T C 0.381 175.084 174.700 0.004 0.000 0.981 117 T CA -1.761 60.340 62.100 0.002 0.000 0.955 117 T CB 1.556 70.425 68.868 0.002 0.000 1.060 117 T HN -0.353 7.888 8.240 0.001 0.000 0.531 118 D N 0.941 121.343 120.400 0.004 0.000 2.123 118 D HA -0.310 4.334 4.640 0.007 0.000 0.196 118 D C 2.292 178.596 176.300 0.008 0.000 0.992 118 D CA 3.678 57.681 54.000 0.006 0.000 0.833 118 D CB -0.664 40.139 40.800 0.005 0.000 0.954 118 D HN 0.433 8.805 8.370 0.003 0.000 0.455 119 E N -1.200 119.004 120.200 0.007 0.000 2.058 119 E HA -0.319 4.036 4.350 0.008 0.000 0.194 119 E C 2.288 178.893 176.600 0.009 0.000 0.997 119 E CA 3.305 59.710 56.400 0.007 0.000 0.801 119 E CB -0.438 29.265 29.700 0.006 0.000 0.746 119 E HN 0.297 8.657 8.360 0.005 0.003 0.450 120 E N -1.138 119.067 120.200 0.009 0.000 2.208 120 E HA -0.178 4.178 4.350 0.011 0.000 0.193 120 E C 2.479 179.088 176.600 0.015 0.000 0.988 120 E CA 1.980 58.387 56.400 0.010 0.000 0.828 120 E CB -0.221 29.483 29.700 0.008 0.000 0.763 120 E HN -0.764 7.600 8.360 0.007 0.000 0.478 121 V N 0.730 120.652 119.914 0.015 0.000 2.343 121 V HA -0.386 3.748 4.120 0.023 0.000 0.247 121 V C 1.936 178.045 176.094 0.025 0.000 1.051 121 V CA 4.250 66.561 62.300 0.020 0.000 1.036 121 V CB -0.371 31.461 31.823 0.015 0.000 0.654 121 V HN -0.136 7.938 8.190 0.011 0.123 0.451 122 D N -1.135 119.277 120.400 0.020 0.000 2.149 122 D HA -0.196 4.460 4.640 0.026 0.000 0.201 122 D C 2.252 178.565 176.300 0.023 0.000 0.972 122 D CA 3.184 57.197 54.000 0.022 0.000 0.835 122 D CB -0.189 40.621 40.800 0.017 0.000 0.966 122 D HN -0.393 7.976 8.370 0.016 0.011 0.476 123 E N 0.755 120.967 120.200 0.019 0.000 2.038 123 E HA -0.358 4.002 4.350 0.016 0.000 0.195 123 E C 2.294 178.907 176.600 0.022 0.000 1.000 123 E CA 3.114 59.525 56.400 0.018 0.000 0.803 123 E CB -0.028 29.680 29.700 0.013 0.000 0.750 123 E HN -0.380 7.905 8.360 0.017 0.085 0.448 124 M N -2.159 117.456 119.600 0.026 0.000 2.108 124 M HA -0.463 4.031 4.480 0.024 0.000 0.261 124 M C 2.132 178.457 176.300 0.041 0.000 1.066 124 M CA 4.327 59.647 55.300 0.032 0.000 1.107 124 M CB 0.057 32.683 32.600 0.042 0.000 1.356 124 M HN -0.511 7.794 8.290 0.026 0.000 0.406 125 I N -2.140 118.458 120.570 0.047 0.000 2.208 125 I HA -0.504 3.709 4.170 0.072 0.000 0.245 125 I C 1.818 177.963 176.117 0.046 0.000 1.097 125 I CA 2.427 63.761 61.300 0.056 0.000 1.363 125 I CB -1.357 36.676 38.000 0.054 0.000 1.051 125 I HN -0.761 7.473 8.210 0.044 0.002 0.413 126 R N -0.497 120.024 120.500 0.034 0.000 2.105 126 R HA -0.446 3.912 4.340 0.030 0.000 0.239 126 R C 1.586 177.901 176.300 0.025 0.000 1.135 126 R CA 3.375 59.492 56.100 0.028 0.000 0.967 126 R CB -0.059 30.254 30.300 0.021 0.000 0.861 126 R HN -0.459 7.753 8.270 0.031 0.076 0.442 127 E N -2.935 117.278 120.200 0.022 0.000 2.085 127 E HA -0.238 4.119 4.350 0.010 0.000 0.194 127 E C 0.850 177.459 176.600 0.015 0.000 0.994 127 E CA 2.197 58.605 56.400 0.014 0.000 0.801 127 E CB 0.063 29.767 29.700 0.007 0.000 0.743 127 E HN -0.614 7.663 8.360 0.023 0.096 0.453 128 A N -3.869 118.967 122.820 0.026 0.000 2.095 128 A HA 0.054 4.383 4.320 0.015 0.000 0.212 128 A C -0.602 177.011 177.584 0.048 0.000 1.162 128 A CA -0.119 51.938 52.037 0.032 0.000 0.753 128 A CB 1.014 20.042 19.000 0.047 0.000 0.840 128 A HN -0.818 7.352 8.150 0.034 0.000 0.468 129 D N -0.798 119.632 120.400 0.050 0.000 2.441 129 D HA -0.091 4.915 4.640 0.069 -0.325 0.243 129 D C 0.489 176.815 176.300 0.043 0.000 1.257 129 D CA 0.065 54.098 54.000 0.054 0.000 1.027 129 D CB -0.918 39.911 40.800 0.049 0.000 1.084 129 D HN -0.411 7.853 8.370 0.045 0.133 0.514 130 I N 3.917 124.514 120.570 0.046 0.000 2.830 130 I HA -0.181 4.006 4.170 0.029 0.000 0.263 130 I C -0.759 175.379 176.117 0.035 0.000 1.230 130 I CA 1.096 62.419 61.300 0.037 0.000 1.480 130 I CB 0.537 38.560 38.000 0.038 0.000 1.095 130 I HN 0.210 8.768 8.210 0.057 -0.314 0.455 131 D N -2.131 118.294 120.400 0.041 0.000 2.857 131 D HA 0.119 4.777 4.640 0.029 0.000 0.227 131 D C -0.348 175.972 176.300 0.034 0.000 1.192 131 D CA -1.614 52.407 54.000 0.036 0.000 0.857 131 D CB 1.233 42.057 40.800 0.041 0.000 1.645 131 D HN -0.692 7.637 8.370 0.049 0.070 0.482 132 G N -0.403 108.412 108.800 0.025 0.000 3.263 132 G HA2 -0.182 3.964 3.960 0.023 0.000 0.246 132 G HA3 -0.182 3.788 3.960 0.016 0.000 0.246 132 G C -0.532 174.378 174.900 0.016 0.000 0.982 132 G CA 0.402 45.514 45.100 0.020 0.000 1.897 132 G HN 0.365 8.668 8.290 0.022 0.000 0.624 133 D N 0.626 121.038 120.400 0.021 0.000 2.350 133 D HA -0.080 4.558 4.640 -0.003 0.000 0.213 133 D C 1.295 177.596 176.300 0.001 0.000 1.031 133 D CA -0.749 53.255 54.000 0.006 0.000 0.861 133 D CB -0.142 40.664 40.800 0.010 0.000 0.926 133 D HN -0.050 8.243 8.370 0.032 0.095 0.520 134 G N 0.294 109.105 108.800 0.018 0.000 2.184 134 G HA2 -0.485 3.489 3.960 0.024 0.000 0.264 134 G HA3 -0.485 3.479 3.960 0.007 0.000 0.264 134 G C -1.264 173.653 174.900 0.030 0.000 0.975 134 G CA 0.546 45.657 45.100 0.019 0.000 0.642 134 G HN -0.226 8.174 8.290 0.025 -0.094 0.536 135 Q N -2.040 117.786 119.800 0.043 0.000 2.423 135 Q HA 0.240 4.629 4.340 0.082 0.000 0.278 135 Q C -1.530 174.559 176.000 0.149 0.000 1.097 135 Q CA -1.443 54.408 55.803 0.080 0.000 0.809 135 Q CB 4.434 33.192 28.738 0.033 0.000 1.391 135 Q HN -0.311 8.276 8.270 0.040 -0.294 0.428 136 V N 2.430 122.463 119.914 0.198 0.000 2.364 136 V HA 0.282 4.762 4.120 0.198 -0.241 0.272 136 V C -0.939 175.351 176.094 0.327 0.000 1.036 136 V CA -1.244 61.195 62.300 0.231 0.000 0.880 136 V CB 0.569 32.523 31.823 0.218 0.000 0.991 136 V HN -0.050 8.252 8.190 0.188 0.000 0.460 137 N N 6.787 125.683 118.700 0.326 0.000 2.379 137 N HA 0.069 5.021 4.740 0.353 0.000 0.260 137 N C 0.337 176.011 175.510 0.273 0.000 1.254 137 N CA -1.431 51.811 53.050 0.319 0.000 0.958 137 N CB 2.263 40.927 38.487 0.296 0.000 1.208 137 N HN -0.493 8.208 8.380 0.265 -0.161 0.532 138 Y N 2.908 123.246 120.300 0.063 0.000 2.181 138 Y HA -0.459 4.200 4.550 0.182 0.000 0.288 138 Y C 1.063 177.017 175.900 0.089 0.000 1.146 138 Y CA 5.036 63.145 58.100 0.015 0.000 1.164 138 Y CB 0.515 38.782 38.460 -0.322 0.000 0.982 138 Y HN 0.773 9.137 8.280 0.141 0.000 0.515 139 E N -1.208 119.089 120.200 0.161 0.000 2.077 139 E HA -0.429 3.960 4.350 0.066 0.000 0.193 139 E C 2.086 178.698 176.600 0.020 0.000 0.989 139 E CA 3.762 60.211 56.400 0.082 0.000 0.800 139 E CB -0.688 29.078 29.700 0.110 0.000 0.746 139 E HN 0.349 8.840 8.360 0.218 0.000 0.452 140 E N -1.618 118.628 120.200 0.076 0.000 2.110 140 E HA -0.298 4.068 4.350 0.028 0.000 0.193 140 E C 2.230 178.849 176.600 0.032 0.000 0.988 140 E CA 2.727 59.163 56.400 0.062 0.000 0.804 140 E CB -0.422 29.343 29.700 0.108 0.000 0.745 140 E HN 0.153 8.586 8.360 0.122 0.000 0.458 141 F N 1.161 121.054 119.950 -0.095 0.000 2.134 141 F HA -0.366 4.111 4.527 -0.084 0.000 0.299 141 F C 1.359 177.027 175.800 -0.219 0.000 1.097 141 F CA 3.483 61.398 58.000 -0.143 0.000 1.264 141 F CB 0.234 39.155 39.000 -0.131 0.000 1.001 141 F HN -0.298 8.027 8.300 0.205 0.099 0.479 142 V N -0.367 119.385 119.914 -0.270 0.000 2.307 142 V HA -0.608 3.282 4.120 -0.383 0.000 0.245 142 V C 1.458 177.403 176.094 -0.248 0.000 1.045 142 V CA 4.122 66.235 62.300 -0.312 0.000 1.024 142 V CB -0.394 31.284 31.823 -0.242 0.000 0.651 142 V HN -0.325 7.744 8.190 -0.202 0.000 0.449 143 Q N -1.306 118.396 119.800 -0.163 0.000 2.133 143 Q HA -0.370 3.913 4.340 -0.095 0.000 0.208 143 Q C 2.939 178.849 176.000 -0.150 0.000 0.991 143 Q CA 3.094 58.827 55.803 -0.116 0.000 0.867 143 Q CB -0.139 28.560 28.738 -0.065 0.000 0.911 143 Q HN -0.534 7.656 8.270 -0.133 0.000 0.417 144 M N -2.182 117.291 119.600 -0.212 0.000 2.200 144 M HA -0.186 4.206 4.480 -0.146 0.000 0.265 144 M C 1.400 177.535 176.300 -0.275 0.000 1.066 144 M CA 2.164 57.332 55.300 -0.221 0.000 1.127 144 M CB 0.389 32.849 32.600 -0.233 0.000 1.379 144 M HN -0.598 7.544 8.290 -0.232 0.009 0.420 145 M N -5.778 113.572 119.600 -0.417 0.000 2.618 145 M HA 0.096 4.388 4.480 -0.313 0.000 0.240 145 M C 2.227 178.396 176.300 -0.219 0.000 1.123 145 M CA -0.653 54.422 55.300 -0.376 0.000 1.060 145 M CB -0.712 31.549 32.600 -0.565 0.000 1.535 145 M HN -0.660 7.232 8.290 -0.525 0.083 0.507 146 T N 2.485 116.933 114.554 -0.177 0.000 3.609 146 T HA -0.084 4.204 4.350 -0.102 0.000 0.245 146 T C -0.218 174.432 174.700 -0.084 0.000 0.980 146 T CA -0.836 61.197 62.100 -0.112 0.000 0.940 146 T CB -1.136 67.676 68.868 -0.093 0.000 1.105 146 T HN -0.401 7.516 8.240 -0.196 0.205 0.627 147 A N 1.519 124.286 122.820 -0.088 0.000 2.240 147 A HA -0.249 4.035 4.320 -0.061 0.000 0.199 147 A C 0.456 178.012 177.584 -0.046 0.000 1.172 147 A CA 1.901 53.900 52.037 -0.063 0.000 0.807 147 A CB -0.189 18.775 19.000 -0.060 0.000 0.830 147 A HN -0.501 7.457 8.150 -0.111 0.126 0.527 148 K N 0.000 120.377 120.400 -0.038 0.000 2.780 148 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 148 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 148 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 148 K HN 0.000 8.226 8.250 -0.040 0.000 0.543