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 2jzo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIAIVIGTHG WAAEQLLKTA EMLLGEQENV GWIDFVPGEN AETLIEKYNA DATA SEQUENCE QLAKLDTTKG VLFLVDTWGG SPFNAASRIV VDKEHYEVIA GVNIPMLVET DATA SEQUENCE LMARDDDPSF DELVALAVET GREGVKALK 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 2 T HA 0.000 4.352 4.350 0.003 0.000 0.228 2 T C 0.000 174.699 174.700 -0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 I N 0.616 121.189 120.570 0.005 0.000 2.588 3 I HA -0.162 4.017 4.170 0.015 0.000 0.283 3 I C -0.292 175.810 176.117 -0.024 0.000 1.119 3 I CA 1.003 62.312 61.300 0.015 0.000 1.419 3 I CB 0.653 38.694 38.000 0.068 0.000 1.394 3 I HN 0.507 8.720 8.210 0.004 0.000 0.562 4 A N 7.220 130.002 122.820 -0.063 0.000 2.388 4 A HA 0.551 4.983 4.320 -0.076 -0.158 0.257 4 A C -1.191 176.308 177.584 -0.142 0.000 1.095 4 A CA -1.063 50.909 52.037 -0.109 0.000 0.791 4 A CB 1.497 20.399 19.000 -0.163 0.000 1.029 4 A HN 0.246 8.354 8.150 -0.070 0.000 0.489 5 I N 1.444 121.940 120.570 -0.123 0.000 2.498 5 I HA 0.786 5.075 4.170 -0.167 -0.220 0.290 5 I C -1.377 174.668 176.117 -0.120 0.000 1.032 5 I CA -1.213 60.014 61.300 -0.121 0.000 1.073 5 I CB 3.405 41.379 38.000 -0.044 0.000 1.251 5 I HN -0.312 7.844 8.210 -0.090 0.000 0.426 6 V N 7.046 126.849 119.914 -0.185 0.000 2.531 6 V HA 0.553 4.907 4.120 0.034 -0.214 0.301 6 V C -1.429 174.740 176.094 0.125 0.000 1.034 6 V CA -2.055 60.208 62.300 -0.062 0.000 0.865 6 V CB 2.497 34.169 31.823 -0.251 0.000 0.995 6 V HN 0.553 8.585 8.190 -0.263 0.000 0.424 7 I N 6.130 126.849 120.570 0.247 0.000 2.377 7 I HA 0.801 5.339 4.170 0.242 -0.223 0.293 7 I C -1.092 175.247 176.117 0.370 0.000 0.987 7 I CA -1.664 59.801 61.300 0.275 0.000 1.185 7 I CB 2.325 40.455 38.000 0.215 0.000 1.341 7 I HN 0.703 8.976 8.210 0.276 0.103 0.455 8 G N 4.921 113.937 108.800 0.359 0.000 2.687 8 G HA2 0.635 4.923 3.960 0.296 0.000 0.301 8 G HA3 0.635 4.848 3.960 0.422 0.000 0.301 8 G C -2.653 172.387 174.900 0.232 0.000 1.416 8 G CA -0.822 44.477 45.100 0.330 0.000 1.005 8 G HN 0.396 8.879 8.290 0.321 0.000 0.509 9 T N 2.915 117.575 114.554 0.176 0.000 2.843 9 T HA 0.449 5.208 4.350 0.174 -0.305 0.302 9 T C -1.654 173.136 174.700 0.150 0.000 1.232 9 T CA -2.067 60.126 62.100 0.155 0.000 1.009 9 T CB 2.833 71.772 68.868 0.118 0.000 1.254 9 T HN -0.354 7.987 8.240 0.169 0.000 0.504 10 H N 2.620 121.669 119.070 -0.035 0.000 2.815 10 H HA -0.187 4.421 4.556 0.087 0.000 0.350 10 H C 0.813 176.098 175.328 -0.072 0.000 1.080 10 H CA 2.999 59.045 56.048 -0.003 0.000 1.433 10 H CB 0.654 30.387 29.762 -0.048 0.000 1.432 10 H HN 0.254 9.032 8.280 0.262 -0.342 0.592 11 G N 3.525 112.229 108.800 -0.160 0.000 2.512 11 G HA2 -0.308 2.635 3.960 -1.762 0.000 0.254 11 G HA3 -0.308 3.317 3.960 -0.559 0.000 0.254 11 G C -0.743 173.664 174.900 -0.821 0.000 1.199 11 G CA 0.287 44.851 45.100 -0.894 0.000 0.941 11 G HN 0.505 8.746 8.290 0.061 0.086 0.569 12 W N 1.760 123.118 121.300 0.095 0.000 2.506 12 W HA 0.207 4.912 4.660 0.075 0.000 0.394 12 W C -0.553 175.949 176.519 -0.029 0.000 0.920 12 W CA -1.013 56.357 57.345 0.041 0.000 2.221 12 W CB -0.683 28.788 29.460 0.018 0.000 1.197 12 W HN 0.171 8.428 8.180 0.129 0.000 0.627 13 A N 0.560 123.461 122.820 0.135 0.000 2.016 13 A HA -0.148 4.212 4.320 0.067 0.000 0.217 13 A C 0.971 178.545 177.584 -0.017 0.000 1.162 13 A CA 2.318 54.394 52.037 0.064 0.000 0.662 13 A CB -0.773 18.268 19.000 0.069 0.000 0.812 13 A HN -0.511 7.699 8.150 0.100 0.000 0.450 14 A N -1.115 121.701 122.820 -0.007 0.000 1.883 14 A HA -0.438 3.893 4.320 0.018 0.000 0.217 14 A C 1.642 179.058 177.584 -0.280 0.000 1.186 14 A CA 3.278 55.300 52.037 -0.025 0.000 0.624 14 A CB -1.015 18.078 19.000 0.155 0.000 0.822 14 A HN 0.364 8.544 8.150 0.050 0.000 0.444 15 E N -1.747 118.045 120.200 -0.680 0.000 2.085 15 E HA -0.382 2.991 4.350 -1.629 0.000 0.194 15 E C 2.214 178.509 176.600 -0.509 0.000 0.994 15 E CA 3.204 58.898 56.400 -1.175 0.000 0.801 15 E CB -0.619 28.108 29.700 -1.621 0.000 0.743 15 E HN 0.135 8.151 8.360 -0.573 0.000 0.453 16 Q N -1.408 118.218 119.800 -0.290 0.000 2.172 16 Q HA -0.210 4.040 4.340 -0.149 0.000 0.200 16 Q C 2.894 178.834 176.000 -0.100 0.000 0.964 16 Q CA 2.151 57.865 55.803 -0.148 0.000 0.855 16 Q CB -0.341 28.351 28.738 -0.077 0.000 0.918 16 Q HN -0.335 7.770 8.270 -0.264 0.007 0.444 17 L N -0.557 120.615 121.223 -0.086 0.000 2.093 17 L HA -0.325 3.999 4.340 -0.026 0.000 0.208 17 L C 2.319 179.164 176.870 -0.042 0.000 1.085 17 L CA 2.929 57.745 54.840 -0.040 0.000 0.755 17 L CB -0.459 41.594 42.059 -0.011 0.000 0.904 17 L HN 0.033 8.201 8.230 -0.103 0.000 0.435 18 L N -0.918 120.261 121.223 -0.073 0.000 2.056 18 L HA -0.333 4.005 4.340 -0.004 0.000 0.207 18 L C 1.413 178.259 176.870 -0.039 0.000 1.078 18 L CA 3.332 58.148 54.840 -0.041 0.000 0.749 18 L CB -0.603 41.429 42.059 -0.045 0.000 0.901 18 L HN -0.222 7.927 8.230 -0.127 0.005 0.433 19 K N -1.744 118.611 120.400 -0.074 0.000 2.097 19 K HA -0.369 3.934 4.320 -0.029 0.000 0.206 19 K C 2.647 179.231 176.600 -0.028 0.000 1.049 19 K CA 3.599 59.858 56.287 -0.048 0.000 0.933 19 K CB -0.424 32.037 32.500 -0.065 0.000 0.717 19 K HN -0.166 7.935 8.250 -0.125 0.075 0.442 20 T N 1.110 115.646 114.554 -0.030 0.000 2.708 20 T HA -0.302 4.038 4.350 -0.015 0.000 0.266 20 T C 1.629 176.324 174.700 -0.009 0.000 1.037 20 T CA 4.329 66.418 62.100 -0.017 0.000 1.146 20 T CB -0.155 68.703 68.868 -0.016 0.000 0.865 20 T HN -0.159 8.045 8.240 -0.043 0.011 0.435 21 A N 1.306 124.122 122.820 -0.007 0.000 1.908 21 A HA -0.371 3.949 4.320 0.000 0.000 0.218 21 A C 1.393 178.979 177.584 0.002 0.000 1.181 21 A CA 3.424 55.461 52.037 -0.000 0.000 0.627 21 A CB -0.965 18.038 19.000 0.005 0.000 0.818 21 A HN -0.067 8.009 8.150 -0.012 0.067 0.445 22 E N -0.862 119.340 120.200 0.003 0.000 2.268 22 E HA -0.244 4.285 4.350 0.010 -0.174 0.195 22 E C 2.544 179.147 176.600 0.004 0.000 0.995 22 E CA 2.302 58.706 56.400 0.007 0.000 0.836 22 E CB 0.027 29.734 29.700 0.012 0.000 0.763 22 E HN -0.019 8.341 8.360 -0.000 0.000 0.491 23 M N -0.905 118.695 119.600 -0.000 0.000 2.254 23 M HA -0.226 4.255 4.480 0.001 0.000 0.265 23 M C 0.794 177.094 176.300 0.000 0.000 1.066 23 M CA 2.758 58.058 55.300 -0.001 0.000 1.123 23 M CB -0.190 32.408 32.600 -0.004 0.000 1.388 23 M HN -0.374 7.762 8.290 -0.003 0.153 0.425 24 L N -3.504 117.719 121.223 0.000 0.000 2.162 24 L HA -0.164 4.176 4.340 0.000 0.000 0.205 24 L C 1.376 178.247 176.870 0.002 0.000 1.086 24 L CA 1.912 56.752 54.840 0.001 0.000 0.778 24 L CB 0.544 42.603 42.059 0.000 0.000 0.928 24 L HN -0.882 7.219 8.230 -0.000 0.128 0.446 25 L N -6.561 114.663 121.223 0.003 0.000 2.638 25 L HA 0.182 4.524 4.340 0.003 0.000 0.232 25 L C 0.397 177.270 176.870 0.006 0.000 1.099 25 L CA 0.001 54.843 54.840 0.004 0.000 0.883 25 L CB 1.169 43.230 42.059 0.004 0.000 1.136 25 L HN -0.043 8.082 8.230 0.003 0.107 0.492 26 G N -1.438 107.366 108.800 0.007 0.000 2.663 26 G HA2 -0.168 3.808 3.960 0.009 0.000 0.686 26 G HA3 -0.168 3.797 3.960 0.009 0.000 0.686 26 G C -1.901 173.007 174.900 0.013 0.000 1.288 26 G CA -0.925 44.181 45.100 0.009 0.000 0.836 26 G HN -0.541 7.634 8.290 0.006 0.119 0.584 27 E N 0.381 120.591 120.200 0.017 0.000 2.452 27 E HA -0.297 4.248 4.350 0.027 -0.179 0.261 27 E C -0.292 176.322 176.600 0.024 0.000 0.987 27 E CA 1.175 57.589 56.400 0.024 0.000 0.926 27 E CB 0.426 30.141 29.700 0.026 0.000 0.934 27 E HN 0.143 8.512 8.360 0.015 0.000 0.452 28 Q N 3.475 123.293 119.800 0.031 0.000 2.266 28 Q HA 0.235 4.588 4.340 0.021 0.000 0.261 28 Q C -0.104 175.916 176.000 0.033 0.000 0.985 28 Q CA -0.727 55.093 55.803 0.029 0.000 0.873 28 Q CB 1.539 30.297 28.738 0.032 0.000 1.306 28 Q HN 0.263 8.556 8.270 0.038 0.000 0.447 29 E N 1.802 122.016 120.200 0.023 0.000 2.222 29 E HA 0.121 4.486 4.350 0.025 0.000 0.267 29 E C -0.441 176.168 176.600 0.014 0.000 0.963 29 E CA -0.660 55.752 56.400 0.020 0.000 0.837 29 E CB 2.122 31.829 29.700 0.012 0.000 1.183 29 E HN 0.278 8.649 8.360 0.018 0.000 0.403 30 N N -1.282 117.423 118.700 0.009 0.000 2.740 30 N HA -0.359 4.375 4.740 -0.009 0.000 0.248 30 N C -2.081 173.426 175.510 -0.006 0.000 1.062 30 N CA 1.007 54.054 53.050 -0.005 0.000 0.704 30 N CB -0.293 38.187 38.487 -0.012 0.000 0.968 30 N HN 0.481 8.867 8.380 0.011 0.000 0.547 31 V N -2.661 117.265 119.914 0.020 0.000 2.709 31 V HA 0.582 4.919 4.120 0.012 -0.210 0.308 31 V C -0.933 175.205 176.094 0.073 0.000 1.062 31 V CA -1.592 60.733 62.300 0.043 0.000 0.901 31 V CB 3.796 35.664 31.823 0.075 0.000 1.003 31 V HN -0.321 7.887 8.190 0.029 0.000 0.425 32 G N 5.150 113.992 108.800 0.070 0.000 2.630 32 G HA2 0.496 4.460 3.960 0.006 0.000 0.296 32 G HA3 0.496 4.449 3.960 -0.012 0.000 0.296 32 G C -3.046 171.976 174.900 0.204 0.000 1.285 32 G CA -1.399 43.730 45.100 0.050 0.000 0.958 32 G HN 0.700 9.017 8.290 0.046 0.000 0.479 33 W N -3.244 118.102 121.300 0.076 0.000 3.146 33 W HA 0.957 5.898 4.660 0.135 -0.200 0.319 33 W C -2.587 173.981 176.519 0.082 0.000 1.258 33 W CA -1.292 56.111 57.345 0.098 0.000 1.189 33 W CB 2.664 32.173 29.460 0.082 0.000 1.412 33 W HN -0.038 7.939 8.180 -0.338 0.000 0.567 34 I N -6.463 114.351 120.570 0.406 0.000 3.074 34 I HA 0.507 4.692 4.170 0.025 0.000 0.310 34 I C -2.489 173.825 176.117 0.329 0.000 1.153 34 I CA -1.610 59.797 61.300 0.178 0.000 0.993 34 I CB 3.707 41.628 38.000 -0.132 0.000 1.237 34 I HN 0.179 8.678 8.210 0.481 0.000 0.443 35 D N -0.559 119.976 120.400 0.226 0.000 2.340 35 D HA 0.345 5.107 4.640 0.138 -0.039 0.243 35 D C -1.916 174.396 176.300 0.019 0.000 0.988 35 D CA -1.619 52.466 54.000 0.141 0.000 0.959 35 D CB 2.443 43.360 40.800 0.196 0.000 1.226 35 D HN -0.097 8.354 8.370 0.135 0.000 0.509 36 F N -0.537 119.252 119.950 -0.268 0.000 2.539 36 F HA 0.556 5.120 4.527 -0.228 -0.174 0.328 36 F C -2.419 173.151 175.800 -0.383 0.000 1.148 36 F CA -1.166 56.655 58.000 -0.299 0.000 0.940 36 F CB 3.053 41.844 39.000 -0.349 0.000 1.194 36 F HN -0.184 8.030 8.300 -0.143 0.000 0.438 37 V N 7.930 127.214 119.914 -1.051 0.000 2.630 37 V HA 0.386 4.066 4.120 -0.733 0.000 0.305 37 V C -2.128 173.363 176.094 -1.006 0.000 1.046 37 V CA -3.382 58.432 62.300 -0.809 0.000 0.934 37 V CB 1.619 33.271 31.823 -0.285 0.000 1.003 37 V HN 0.772 8.884 8.190 -0.793 -0.397 0.451 38 P HA -0.210 3.995 4.420 -0.360 0.000 0.264 38 P C 0.132 177.281 177.300 -0.252 0.000 1.193 38 P CA 1.707 64.600 63.100 -0.345 0.000 0.763 38 P CB 0.226 31.858 31.700 -0.114 0.000 0.810 39 G N 3.081 111.773 108.800 -0.180 0.000 2.307 39 G HA2 -0.262 3.665 3.960 -0.055 0.000 0.210 39 G HA3 -0.262 3.636 3.960 -0.103 0.000 0.210 39 G C -0.492 174.341 174.900 -0.112 0.000 1.005 39 G CA -0.379 44.657 45.100 -0.108 0.000 0.634 39 G HN 0.201 8.407 8.290 -0.141 0.000 0.496 40 E N 1.676 121.747 120.200 -0.215 0.000 2.349 40 E HA -0.017 4.285 4.350 -0.080 0.000 0.262 40 E C -1.175 175.449 176.600 0.039 0.000 1.088 40 E CA -0.122 56.202 56.400 -0.127 0.000 0.899 40 E CB 1.453 31.016 29.700 -0.228 0.000 1.044 40 E HN -0.238 7.805 8.360 -0.399 0.078 0.420 41 N N 0.734 119.469 118.700 0.060 0.000 2.701 41 N HA 0.230 5.053 4.740 0.138 0.000 0.290 41 N C 0.420 175.973 175.510 0.070 0.000 1.338 41 N CA -1.794 51.307 53.050 0.086 0.000 0.799 41 N CB 1.596 40.108 38.487 0.041 0.000 1.491 41 N HN -0.361 8.031 8.380 0.020 0.000 0.540 42 A N -1.362 121.482 122.820 0.039 0.000 1.978 42 A HA -0.299 4.029 4.320 0.013 0.000 0.220 42 A C 2.021 179.613 177.584 0.013 0.000 1.170 42 A CA 3.184 55.230 52.037 0.015 0.000 0.636 42 A CB -0.559 18.437 19.000 -0.007 0.000 0.810 42 A HN 0.630 8.801 8.150 0.034 0.000 0.448 43 E N -2.222 117.984 120.200 0.011 0.000 2.106 43 E HA -0.367 3.987 4.350 0.007 0.000 0.192 43 E C 2.479 179.082 176.600 0.005 0.000 0.984 43 E CA 3.221 59.625 56.400 0.007 0.000 0.806 43 E CB -0.385 29.317 29.700 0.003 0.000 0.750 43 E HN 0.261 8.667 8.360 0.012 -0.038 0.458 44 T N 2.551 117.106 114.554 0.001 0.000 2.708 44 T HA -0.283 4.059 4.350 -0.014 0.000 0.266 44 T C 2.052 176.736 174.700 -0.027 0.000 1.037 44 T CA 4.345 66.438 62.100 -0.013 0.000 1.146 44 T CB -0.479 68.377 68.868 -0.021 0.000 0.865 44 T HN 0.216 8.799 8.240 0.008 -0.338 0.435 45 L N 0.624 121.830 121.223 -0.028 0.000 2.083 45 L HA -0.352 3.886 4.340 -0.170 0.000 0.209 45 L C 2.244 179.078 176.870 -0.059 0.000 1.083 45 L CA 3.221 57.996 54.840 -0.110 0.000 0.752 45 L CB -0.789 41.203 42.059 -0.111 0.000 0.899 45 L HN -0.477 7.690 8.230 0.002 0.064 0.433 46 I N -0.411 120.192 120.570 0.054 0.000 2.208 46 I HA -0.614 3.728 4.170 0.287 0.000 0.245 46 I C 1.810 177.995 176.117 0.113 0.000 1.097 46 I CA 4.621 66.003 61.300 0.137 0.000 1.363 46 I CB -0.482 37.558 38.000 0.066 0.000 1.051 46 I HN 0.345 8.493 8.210 0.031 0.081 0.413 47 E N -0.771 119.456 120.200 0.045 0.000 2.077 47 E HA -0.336 4.041 4.350 0.045 0.000 0.193 47 E C 2.668 179.284 176.600 0.027 0.000 0.989 47 E CA 2.816 59.235 56.400 0.032 0.000 0.800 47 E CB -0.905 28.798 29.700 0.006 0.000 0.746 47 E HN -0.491 7.883 8.360 0.023 0.000 0.452 48 K N -0.120 120.266 120.400 -0.022 0.000 2.057 48 K HA -0.314 3.975 4.320 -0.052 0.000 0.207 48 K C 2.694 179.300 176.600 0.010 0.000 1.049 48 K CA 3.489 59.738 56.287 -0.064 0.000 0.931 48 K CB -0.041 32.363 32.500 -0.160 0.000 0.714 48 K HN -0.327 7.821 8.250 -0.044 0.076 0.440 49 Y N -0.726 119.614 120.300 0.067 0.000 2.145 49 Y HA -0.406 4.230 4.550 0.144 0.000 0.286 49 Y C 2.327 178.294 175.900 0.111 0.000 1.145 49 Y CA 2.896 61.080 58.100 0.139 0.000 1.148 49 Y CB -0.603 37.990 38.460 0.222 0.000 0.981 49 Y HN 0.262 8.569 8.280 0.045 0.000 0.507 50 N N -0.804 118.047 118.700 0.252 0.000 2.166 50 N HA -0.384 4.462 4.740 0.178 0.000 0.186 50 N C 2.236 177.801 175.510 0.092 0.000 1.019 50 N CA 3.086 56.229 53.050 0.155 0.000 0.856 50 N CB -0.607 37.944 38.487 0.108 0.000 0.993 50 N HN 0.107 8.632 8.380 0.243 0.000 0.426 51 A N -0.417 122.439 122.820 0.060 0.000 1.969 51 A HA -0.203 4.125 4.320 0.014 0.000 0.218 51 A C 2.788 180.373 177.584 0.001 0.000 1.169 51 A CA 2.913 54.959 52.037 0.015 0.000 0.635 51 A CB -0.692 18.300 19.000 -0.014 0.000 0.810 51 A HN 0.104 8.292 8.150 0.065 0.000 0.445 52 Q N -1.181 118.629 119.800 0.017 0.000 2.083 52 Q HA -0.242 4.060 4.340 -0.062 0.000 0.198 52 Q C 2.845 178.846 176.000 0.002 0.000 0.969 52 Q CA 2.459 58.255 55.803 -0.013 0.000 0.838 52 Q CB -0.234 28.512 28.738 0.013 0.000 0.900 52 Q HN -0.524 7.676 8.270 0.056 0.104 0.436 53 L N -0.418 120.830 121.223 0.042 0.000 2.079 53 L HA -0.348 3.978 4.340 -0.025 0.000 0.210 53 L C 2.262 179.142 176.870 0.017 0.000 1.081 53 L CA 2.710 57.563 54.840 0.022 0.000 0.752 53 L CB -0.593 41.513 42.059 0.079 0.000 0.896 53 L HN 0.385 8.671 8.230 0.094 0.000 0.433 54 A N -1.851 120.984 122.820 0.024 0.000 2.032 54 A HA -0.250 4.082 4.320 0.020 0.000 0.221 54 A C 0.730 178.314 177.584 -0.000 0.000 1.165 54 A CA 2.644 54.690 52.037 0.014 0.000 0.645 54 A CB -0.552 18.455 19.000 0.011 0.000 0.807 54 A HN 0.103 8.260 8.150 0.034 0.012 0.453 55 K N -4.760 115.634 120.400 -0.010 0.000 2.374 55 K HA 0.024 4.337 4.320 -0.013 0.000 0.196 55 K C -0.462 176.127 176.600 -0.019 0.000 1.023 55 K CA 0.028 56.304 56.287 -0.017 0.000 1.103 55 K CB 0.565 33.048 32.500 -0.029 0.000 0.848 55 K HN -0.481 7.610 8.250 -0.012 0.152 0.528 56 L N -1.407 119.803 121.223 -0.022 0.000 2.334 56 L HA 0.105 4.492 4.340 -0.026 -0.063 0.270 56 L C -0.944 175.911 176.870 -0.024 0.000 1.018 56 L CA -1.239 53.583 54.840 -0.031 0.000 0.811 56 L CB 2.065 44.089 42.059 -0.058 0.000 1.271 56 L HN -0.365 7.658 8.230 -0.018 0.196 0.443 57 D N 1.314 121.699 120.400 -0.025 0.000 2.380 57 D HA 0.081 4.716 4.640 -0.008 0.000 0.230 57 D C 0.040 176.322 176.300 -0.030 0.000 1.154 57 D CA -0.611 53.379 54.000 -0.017 0.000 0.859 57 D CB 0.345 41.139 40.800 -0.010 0.000 1.045 57 D HN 0.322 9.061 8.370 -0.028 -0.386 0.495 58 T N 3.147 117.688 114.554 -0.022 0.000 3.176 58 T HA 0.249 4.546 4.350 -0.089 0.000 0.263 58 T C 0.573 175.276 174.700 0.005 0.000 1.021 58 T CA -1.035 61.042 62.100 -0.039 0.000 0.905 58 T CB 0.243 69.103 68.868 -0.014 0.000 1.057 58 T HN -0.008 8.229 8.240 -0.005 0.000 0.558 59 T N 2.284 116.847 114.554 0.014 0.000 2.833 59 T HA -0.286 4.090 4.350 0.042 0.000 0.269 59 T C 1.373 176.103 174.700 0.049 0.000 1.054 59 T CA 3.041 65.161 62.100 0.033 0.000 1.135 59 T CB -0.149 68.734 68.868 0.025 0.000 0.869 59 T HN 0.037 8.570 8.240 0.006 -0.290 0.466 60 K N -1.365 119.055 120.400 0.033 0.000 2.393 60 K HA 0.056 4.424 4.320 0.080 0.000 0.193 60 K C -0.542 176.062 176.600 0.006 0.000 1.026 60 K CA -0.191 56.122 56.287 0.044 0.000 1.064 60 K CB 0.611 33.130 32.500 0.031 0.000 0.833 60 K HN 0.160 8.403 8.250 0.014 0.015 0.521 61 G N -3.793 104.981 108.800 -0.043 0.000 2.347 61 G HA2 -0.140 3.738 3.960 -0.213 0.000 0.477 61 G HA3 -0.140 3.613 3.960 -0.365 -0.012 0.477 61 G C -2.955 171.799 174.900 -0.244 0.000 1.349 61 G CA -0.443 44.527 45.100 -0.216 0.000 1.000 61 G HN -0.881 7.225 8.290 -0.029 0.167 0.605 62 V N -1.130 118.515 119.914 -0.448 0.000 2.686 62 V HA 0.608 4.720 4.120 -0.337 -0.195 0.306 62 V C -2.248 173.740 176.094 -0.177 0.000 1.065 62 V CA -0.872 61.127 62.300 -0.501 0.000 0.894 62 V CB 3.969 35.140 31.823 -1.087 0.000 1.004 62 V HN 0.567 8.402 8.190 -0.592 0.000 0.424 63 L N 6.776 127.918 121.223 -0.134 0.000 2.316 63 L HA 0.593 5.167 4.340 0.153 -0.142 0.280 63 L C -2.281 174.499 176.870 -0.150 0.000 1.006 63 L CA -1.477 53.356 54.840 -0.012 0.000 0.836 63 L CB 2.735 44.781 42.059 -0.021 0.000 1.221 63 L HN 0.634 8.737 8.230 -0.211 0.000 0.418 64 F N 7.009 126.935 119.950 -0.041 0.000 2.411 64 F HA 0.452 5.143 4.527 -0.049 -0.193 0.355 64 F C -0.856 174.951 175.800 0.012 0.000 1.117 64 F CA -0.801 57.162 58.000 -0.063 0.000 1.139 64 F CB 1.328 40.217 39.000 -0.185 0.000 1.120 64 F HN 0.890 9.385 8.300 0.326 0.000 0.493 65 L N 4.640 125.985 121.223 0.204 0.000 2.276 65 L HA 0.725 5.353 4.340 0.170 -0.185 0.286 65 L C -0.859 176.137 176.870 0.211 0.000 1.024 65 L CA -1.106 53.837 54.840 0.172 0.000 0.826 65 L CB 0.661 42.788 42.059 0.113 0.000 1.211 65 L HN 0.811 9.149 8.230 0.179 0.000 0.422 66 V N -2.005 118.039 119.914 0.217 0.000 3.046 66 V HA 1.036 5.512 4.120 0.228 -0.218 0.316 66 V C 0.403 176.599 176.094 0.170 0.000 1.104 66 V CA -3.787 58.647 62.300 0.223 0.000 1.006 66 V CB 3.846 35.828 31.823 0.265 0.000 1.058 66 V HN 0.699 9.019 8.190 0.217 0.000 0.440 67 D N 0.224 120.710 120.400 0.143 0.000 2.084 67 D HA -0.206 4.482 4.640 0.080 0.000 0.196 67 D C -0.323 176.009 176.300 0.053 0.000 0.985 67 D CA 2.706 56.757 54.000 0.084 0.000 0.826 67 D CB 0.220 41.053 40.800 0.055 0.000 0.978 67 D HN -0.124 8.344 8.370 0.164 0.000 0.456 68 T N -7.372 107.204 114.554 0.036 0.000 2.900 68 T HA 0.201 4.565 4.350 0.023 0.000 0.303 68 T C -0.790 173.867 174.700 -0.073 0.000 1.142 68 T CA -2.265 59.833 62.100 -0.005 0.000 1.007 68 T CB 2.084 70.912 68.868 -0.066 0.000 1.156 68 T HN -0.694 7.581 8.240 0.058 0.000 0.490 69 W N 5.644 126.741 121.300 -0.338 0.000 2.251 69 W HA -0.149 3.681 4.660 -1.385 0.000 0.327 69 W C 0.385 176.545 176.519 -0.599 0.000 1.361 69 W CA 2.409 59.298 57.345 -0.760 0.000 1.234 69 W CB 0.171 29.298 29.460 -0.555 0.000 1.212 69 W HN 0.441 8.670 8.180 0.082 0.000 0.557 70 G N 5.952 114.058 108.800 -1.157 0.000 2.205 70 G HA2 -0.466 3.325 3.960 -0.283 0.000 0.261 70 G HA3 -0.466 3.431 3.960 -0.106 0.000 0.261 70 G C -0.708 174.159 174.900 -0.054 0.000 0.980 70 G CA 0.032 44.937 45.100 -0.325 0.000 0.632 70 G HN 0.374 7.013 8.290 -2.751 0.000 0.533 71 G N -0.907 107.883 108.800 -0.017 0.000 2.580 71 G HA2 0.202 4.198 3.960 0.059 0.000 0.278 71 G HA3 0.202 4.256 3.960 0.156 0.000 0.278 71 G C -0.062 174.870 174.900 0.054 0.000 1.212 71 G CA -1.517 43.631 45.100 0.080 0.000 0.939 71 G HN -0.766 7.420 8.290 -0.076 0.059 0.513 72 S N 0.665 116.301 115.700 -0.106 0.000 2.359 72 S HA -0.219 4.185 4.470 -0.110 0.000 0.224 72 S C 0.089 174.603 174.600 -0.144 0.000 1.035 72 S CA 5.777 63.841 58.200 -0.226 0.000 1.018 72 S CB -1.587 61.286 63.200 -0.545 0.000 0.876 72 S HN 0.470 8.699 8.310 -0.135 0.000 0.448 73 P HA -0.251 4.190 4.420 0.034 0.000 0.216 73 P C 1.095 178.466 177.300 0.118 0.000 1.153 73 P CA 2.818 65.940 63.100 0.038 0.000 0.858 73 P CB -0.263 31.489 31.700 0.087 0.000 0.789 74 F N -1.767 118.142 119.950 -0.070 0.000 2.113 74 F HA -0.380 4.053 4.527 -0.157 0.000 0.297 74 F C 1.240 176.904 175.800 -0.228 0.000 1.103 74 F CA 3.506 61.400 58.000 -0.176 0.000 1.248 74 F CB 0.146 38.986 39.000 -0.265 0.000 0.999 74 F HN -0.240 8.175 8.300 0.201 0.006 0.475 75 N N -0.223 118.428 118.700 -0.081 0.000 2.104 75 N HA -0.393 4.189 4.740 -0.263 0.000 0.190 75 N C 2.334 177.709 175.510 -0.225 0.000 1.024 75 N CA 3.064 56.013 53.050 -0.168 0.000 0.853 75 N CB -0.317 38.148 38.487 -0.036 0.000 1.008 75 N HN 0.348 8.674 8.380 0.090 0.108 0.424 76 A N -1.102 121.642 122.820 -0.126 0.000 1.898 76 A HA -0.173 4.101 4.320 -0.078 0.000 0.216 76 A C 1.836 179.282 177.584 -0.230 0.000 1.181 76 A CA 2.980 54.978 52.037 -0.065 0.000 0.620 76 A CB -0.676 18.386 19.000 0.102 0.000 0.819 76 A HN 0.227 8.335 8.150 -0.069 0.000 0.442 77 A N -2.135 120.426 122.820 -0.431 0.000 1.933 77 A HA -0.334 3.097 4.320 -1.481 0.000 0.218 77 A C 2.094 179.169 177.584 -0.848 0.000 1.175 77 A CA 2.796 54.189 52.037 -1.074 0.000 0.628 77 A CB -0.954 17.321 19.000 -1.207 0.000 0.814 77 A HN -0.334 7.666 8.150 -0.250 0.000 0.444 78 S N -0.901 114.353 115.700 -0.743 0.000 2.383 78 S HA -0.468 3.644 4.470 -0.596 0.000 0.229 78 S C 2.095 176.475 174.600 -0.366 0.000 1.030 78 S CA 3.753 61.587 58.200 -0.611 0.000 1.002 78 S CB -0.106 62.672 63.200 -0.704 0.000 0.829 78 S HN -0.054 7.775 8.310 -0.784 0.010 0.467 79 R N -0.545 119.772 120.500 -0.305 0.000 2.148 79 R HA -0.223 4.019 4.340 -0.164 0.000 0.227 79 R C 1.780 177.972 176.300 -0.180 0.000 1.103 79 R CA 2.745 58.730 56.100 -0.193 0.000 0.983 79 R CB -0.010 30.208 30.300 -0.137 0.000 0.874 79 R HN -0.693 7.278 8.270 -0.330 0.101 0.451 80 I N -2.127 118.302 120.570 -0.235 0.000 2.333 80 I HA -0.278 3.825 4.170 -0.112 0.000 0.246 80 I C 1.645 177.683 176.117 -0.132 0.000 1.106 80 I CA 2.739 63.941 61.300 -0.163 0.000 1.411 80 I CB 0.748 38.641 38.000 -0.177 0.000 1.082 80 I HN -0.744 7.137 8.210 -0.338 0.126 0.420 81 V N -2.856 116.977 119.914 -0.135 0.000 3.041 81 V HA -0.235 3.906 4.120 0.035 0.000 0.260 81 V C 1.643 177.686 176.094 -0.085 0.000 1.105 81 V CA 3.294 65.588 62.300 -0.011 0.000 1.125 81 V CB -0.480 31.404 31.823 0.103 0.000 0.730 81 V HN -0.403 7.626 8.190 -0.268 0.000 0.479 82 V N 0.623 120.466 119.914 -0.118 0.000 2.251 82 V HA -0.474 3.602 4.120 -0.073 0.000 0.259 82 V C 0.736 176.781 176.094 -0.082 0.000 1.078 82 V CA 3.120 65.364 62.300 -0.093 0.000 1.072 82 V CB -0.333 31.432 31.823 -0.096 0.000 0.681 82 V HN -0.581 7.482 8.190 -0.148 0.038 0.454 83 D N -3.350 116.980 120.400 -0.116 0.000 2.804 83 D HA 0.083 4.676 4.640 -0.078 0.000 0.308 83 D C -1.276 174.928 176.300 -0.160 0.000 1.371 83 D CA -0.764 53.172 54.000 -0.107 0.000 0.823 83 D CB -0.522 40.224 40.800 -0.090 0.000 1.126 83 D HN 0.106 8.390 8.370 -0.144 0.000 0.467 84 K N 0.840 121.115 120.400 -0.208 0.000 2.244 84 K HA 0.240 4.373 4.320 -0.311 0.000 0.260 84 K C -0.774 175.715 176.600 -0.184 0.000 0.951 84 K CA -1.072 55.015 56.287 -0.332 0.000 0.826 84 K CB 1.996 34.020 32.500 -0.793 0.000 1.108 84 K HN -0.250 7.834 8.250 -0.166 0.067 0.433 85 E N 3.871 123.957 120.200 -0.189 0.000 2.354 85 E HA -0.052 4.223 4.350 -0.125 0.000 0.269 85 E C -0.217 176.302 176.600 -0.136 0.000 1.036 85 E CA 0.416 56.694 56.400 -0.202 0.000 0.876 85 E CB 0.891 30.374 29.700 -0.362 0.000 1.009 85 E HN 0.488 8.713 8.360 -0.226 0.000 0.416 86 H N -2.618 116.272 119.070 -0.300 0.000 2.839 86 H HA -0.307 3.217 4.556 -1.720 0.000 0.298 86 H C -1.896 172.897 175.328 -0.892 0.000 1.224 86 H CA 0.396 55.824 56.048 -1.035 0.000 1.144 86 H CB -1.307 27.980 29.762 -0.791 0.000 1.372 86 H HN 0.413 8.680 8.280 -0.021 0.000 0.408 87 Y N -3.116 116.994 120.300 -0.316 0.000 2.361 87 Y HA 0.904 5.758 4.550 0.068 -0.263 0.337 87 Y C -0.625 175.424 175.900 0.248 0.000 0.965 87 Y CA -1.737 56.377 58.100 0.025 0.000 1.091 87 Y CB 2.359 40.847 38.460 0.045 0.000 1.182 87 Y HN -0.781 7.540 8.280 0.101 0.020 0.450 88 E N 2.801 123.301 120.200 0.499 0.000 2.413 88 E HA 0.342 4.871 4.350 0.298 0.000 0.277 88 E C -2.548 174.231 176.600 0.298 0.000 0.958 88 E CA -2.138 54.489 56.400 0.379 0.000 0.779 88 E CB 4.410 34.349 29.700 0.399 0.000 1.278 88 E HN 0.579 9.222 8.360 0.472 0.000 0.456 89 V N 2.733 122.752 119.914 0.175 0.000 2.487 89 V HA 0.634 5.068 4.120 0.202 -0.193 0.298 89 V C -0.463 175.756 176.094 0.208 0.000 1.028 89 V CA -1.815 60.557 62.300 0.121 0.000 0.860 89 V CB 1.373 33.088 31.823 -0.180 0.000 0.991 89 V HN 0.317 8.602 8.190 0.158 0.000 0.427 90 I N 7.559 128.261 120.570 0.221 0.000 2.418 90 I HA 0.230 4.568 4.170 0.280 0.000 0.287 90 I C -1.573 174.694 176.117 0.249 0.000 1.008 90 I CA -1.127 60.312 61.300 0.230 0.000 1.104 90 I CB 2.918 41.004 38.000 0.143 0.000 1.264 90 I HN 0.956 9.291 8.210 0.210 0.000 0.438 91 A N 6.913 129.913 122.820 0.299 0.000 2.271 91 A HA 0.237 4.856 4.320 0.233 -0.159 0.288 91 A C 0.638 178.313 177.584 0.151 0.000 1.094 91 A CA -0.736 51.443 52.037 0.238 0.000 0.828 91 A CB 1.037 20.177 19.000 0.235 0.000 1.091 91 A HN 0.412 8.780 8.150 0.364 0.000 0.493 92 G N 0.077 108.943 108.800 0.109 0.000 2.137 92 G HA2 -0.326 3.769 3.960 0.051 0.000 0.237 92 G HA3 -0.326 3.670 3.960 0.061 0.000 0.237 92 G C 0.099 175.037 174.900 0.063 0.000 1.002 92 G CA -0.050 45.091 45.100 0.069 0.000 0.702 92 G HN -0.214 8.026 8.290 0.108 0.115 0.515 93 V N 0.172 120.132 119.914 0.078 0.000 2.681 93 V HA -0.265 3.892 4.120 0.062 0.000 0.306 93 V C -1.675 174.446 176.094 0.046 0.000 1.077 93 V CA 1.544 63.884 62.300 0.067 0.000 1.224 93 V CB 0.926 32.799 31.823 0.084 0.000 0.879 93 V HN -0.579 7.669 8.190 0.098 0.000 0.494 94 N N 6.201 124.922 118.700 0.034 0.000 2.774 94 N HA 0.078 4.832 4.740 0.024 0.000 0.264 94 N C -0.122 175.399 175.510 0.018 0.000 1.415 94 N CA -1.730 51.334 53.050 0.023 0.000 0.815 94 N CB 2.415 40.913 38.487 0.017 0.000 1.514 94 N HN -0.406 7.995 8.380 0.035 0.000 0.523 95 I N -0.344 120.233 120.570 0.012 0.000 2.226 95 I HA -0.092 4.083 4.170 0.010 0.000 0.245 95 I C -0.106 176.015 176.117 0.007 0.000 1.100 95 I CA 3.511 64.817 61.300 0.009 0.000 1.374 95 I CB -3.168 34.835 38.000 0.005 0.000 1.057 95 I HN 0.512 8.729 8.210 0.011 0.000 0.413 96 P HA -0.206 4.215 4.420 0.001 0.000 0.215 96 P C 1.805 179.106 177.300 0.003 0.000 1.153 96 P CA 2.993 66.094 63.100 0.003 0.000 0.853 96 P CB -0.230 31.471 31.700 0.002 0.000 0.788 97 M N -1.375 118.229 119.600 0.007 0.000 2.086 97 M HA -0.326 4.155 4.480 0.001 0.000 0.261 97 M C 2.287 178.590 176.300 0.005 0.000 1.067 97 M CA 3.633 58.937 55.300 0.007 0.000 1.116 97 M CB 0.073 32.682 32.600 0.017 0.000 1.348 97 M HN -0.277 8.325 8.290 0.010 -0.306 0.407 98 L N -0.673 120.557 121.223 0.011 0.000 2.017 98 L HA -0.326 4.020 4.340 0.012 0.000 0.208 98 L C 1.861 178.734 176.870 0.004 0.000 1.073 98 L CA 3.246 58.092 54.840 0.011 0.000 0.745 98 L CB -0.441 41.628 42.059 0.016 0.000 0.894 98 L HN -0.183 8.055 8.230 0.014 0.000 0.432 99 V N -0.555 119.361 119.914 0.003 0.000 2.295 99 V HA -0.655 3.466 4.120 0.001 0.000 0.246 99 V C 2.078 178.170 176.094 -0.004 0.000 1.049 99 V CA 5.168 67.469 62.300 0.000 0.000 1.024 99 V CB -0.228 31.595 31.823 0.000 0.000 0.648 99 V HN 0.294 8.486 8.190 0.004 0.000 0.447 100 E N -0.976 119.220 120.200 -0.006 0.000 2.077 100 E HA -0.279 4.066 4.350 -0.010 0.000 0.193 100 E C 2.707 179.297 176.600 -0.016 0.000 0.989 100 E CA 2.870 59.264 56.400 -0.011 0.000 0.800 100 E CB -0.797 28.896 29.700 -0.011 0.000 0.746 100 E HN -0.154 8.204 8.360 -0.004 0.000 0.452 101 T N 3.494 118.038 114.554 -0.018 0.000 2.737 101 T HA -0.350 3.977 4.350 -0.038 0.000 0.265 101 T C 1.751 176.437 174.700 -0.024 0.000 1.038 101 T CA 5.270 67.354 62.100 -0.028 0.000 1.144 101 T CB -0.044 68.807 68.868 -0.028 0.000 0.866 101 T HN -0.277 7.956 8.240 -0.013 0.000 0.434 102 L N 0.298 121.514 121.223 -0.013 0.000 2.093 102 L HA -0.405 3.928 4.340 -0.010 0.000 0.208 102 L C 1.921 178.786 176.870 -0.009 0.000 1.085 102 L CA 3.077 57.912 54.840 -0.008 0.000 0.755 102 L CB -0.379 41.681 42.059 0.000 0.000 0.904 102 L HN -0.110 8.114 8.230 -0.009 0.000 0.435 103 M N -2.201 117.394 119.600 -0.009 0.000 2.099 103 M HA -0.441 4.036 4.480 -0.006 0.000 0.262 103 M C 2.668 178.961 176.300 -0.012 0.000 1.067 103 M CA 3.556 58.851 55.300 -0.008 0.000 1.124 103 M CB -0.043 32.553 32.600 -0.008 0.000 1.353 103 M HN -0.287 7.998 8.290 -0.009 0.000 0.410 104 A N -1.401 121.409 122.820 -0.017 0.000 1.969 104 A HA -0.220 4.090 4.320 -0.017 0.000 0.218 104 A C 1.811 179.382 177.584 -0.022 0.000 1.169 104 A CA 2.567 54.591 52.037 -0.022 0.000 0.635 104 A CB -0.817 18.165 19.000 -0.030 0.000 0.810 104 A HN 0.069 8.208 8.150 -0.019 0.000 0.445 105 R N -1.701 118.784 120.500 -0.024 0.000 2.139 105 R HA -0.338 3.986 4.340 -0.028 0.000 0.243 105 R C 2.095 178.387 176.300 -0.013 0.000 1.145 105 R CA 3.321 59.408 56.100 -0.022 0.000 0.976 105 R CB -0.096 30.192 30.300 -0.021 0.000 0.866 105 R HN -0.287 7.951 8.270 -0.024 0.018 0.449 106 D N -2.366 118.028 120.400 -0.010 0.000 2.312 106 D HA -0.021 4.617 4.640 -0.004 0.000 0.211 106 D C 0.830 177.127 176.300 -0.005 0.000 0.964 106 D CA 2.128 56.125 54.000 -0.005 0.000 0.877 106 D CB -0.148 40.650 40.800 -0.003 0.000 0.924 106 D HN -0.622 7.717 8.370 -0.010 0.024 0.515 107 D N -2.393 118.002 120.400 -0.007 0.000 2.336 107 D HA 0.100 4.737 4.640 -0.004 0.000 0.228 107 D C -1.073 175.224 176.300 -0.006 0.000 1.120 107 D CA -0.200 53.796 54.000 -0.006 0.000 0.839 107 D CB -0.211 40.585 40.800 -0.008 0.000 0.932 107 D HN -0.573 7.635 8.370 -0.010 0.155 0.509 108 D N -1.442 118.955 120.400 -0.006 0.000 2.735 108 D HA -0.314 4.324 4.640 -0.003 0.000 0.235 108 D C -2.032 174.265 176.300 -0.006 0.000 1.175 108 D CA 0.325 54.323 54.000 -0.003 0.000 0.683 108 D CB -0.177 40.624 40.800 0.002 0.000 1.008 108 D HN -0.637 7.595 8.370 -0.006 0.135 0.416 109 P HA 0.092 4.503 4.420 -0.015 0.000 0.274 109 P C -0.667 176.622 177.300 -0.019 0.000 1.256 109 P CA -0.429 62.659 63.100 -0.021 0.000 0.795 109 P CB 1.217 32.894 31.700 -0.038 0.000 1.038 110 S N -0.876 114.813 115.700 -0.018 0.000 2.614 110 S HA 0.025 4.492 4.470 -0.005 0.000 0.265 110 S C 1.043 175.626 174.600 -0.028 0.000 1.303 110 S CA -0.680 57.514 58.200 -0.010 0.000 1.000 110 S CB 2.145 65.349 63.200 0.007 0.000 0.935 110 S HN -0.286 8.267 8.310 -0.019 -0.255 0.551 111 F N 2.856 122.680 119.950 -0.209 0.000 2.069 111 F HA -0.395 4.026 4.527 -0.177 0.000 0.298 111 F C 1.233 176.973 175.800 -0.100 0.000 1.113 111 F CA 4.997 62.865 58.000 -0.219 0.000 1.214 111 F CB 0.410 39.130 39.000 -0.466 0.000 0.978 111 F HN 0.567 8.865 8.300 -0.005 0.000 0.474 112 D N -2.034 118.357 120.400 -0.015 0.000 2.149 112 D HA -0.347 4.256 4.640 -0.062 0.000 0.198 112 D C 2.580 178.818 176.300 -0.103 0.000 0.990 112 D CA 3.639 57.614 54.000 -0.042 0.000 0.839 112 D CB -0.772 40.059 40.800 0.052 0.000 0.948 112 D HN 0.185 8.614 8.370 0.099 0.000 0.460 113 E N 0.365 120.513 120.200 -0.086 0.000 2.051 113 E HA -0.310 4.007 4.350 -0.056 0.000 0.192 113 E C 2.543 179.069 176.600 -0.123 0.000 0.991 113 E CA 2.684 59.037 56.400 -0.078 0.000 0.799 113 E CB 0.030 29.699 29.700 -0.052 0.000 0.748 113 E HN -0.626 7.685 8.360 -0.061 0.013 0.449 114 L N -0.002 121.108 121.223 -0.189 0.000 2.056 114 L HA -0.283 3.973 4.340 -0.140 0.000 0.207 114 L C 1.777 178.499 176.870 -0.248 0.000 1.078 114 L CA 3.210 57.922 54.840 -0.213 0.000 0.749 114 L CB -0.250 41.660 42.059 -0.247 0.000 0.901 114 L HN -0.173 7.936 8.230 -0.201 0.000 0.433 115 V N -0.641 119.050 119.914 -0.373 0.000 2.287 115 V HA -0.574 3.389 4.120 -0.262 0.000 0.248 115 V C 1.766 177.782 176.094 -0.130 0.000 1.053 115 V CA 3.666 65.797 62.300 -0.281 0.000 1.027 115 V CB -1.218 30.415 31.823 -0.317 0.000 0.646 115 V HN -0.001 7.883 8.190 -0.510 0.000 0.447 116 A N -0.734 122.023 122.820 -0.105 0.000 1.902 116 A HA -0.275 4.024 4.320 -0.034 0.000 0.217 116 A C 2.159 179.715 177.584 -0.047 0.000 1.181 116 A CA 3.185 55.190 52.037 -0.053 0.000 0.623 116 A CB -0.731 18.244 19.000 -0.040 0.000 0.818 116 A HN -0.387 7.685 8.150 -0.129 0.000 0.443 117 L N -1.081 120.106 121.223 -0.060 0.000 2.046 117 L HA -0.328 3.991 4.340 -0.034 0.000 0.208 117 L C 1.945 178.792 176.870 -0.040 0.000 1.077 117 L CA 2.681 57.493 54.840 -0.046 0.000 0.747 117 L CB -0.571 41.456 42.059 -0.052 0.000 0.896 117 L HN -0.233 7.949 8.230 -0.080 0.000 0.432 118 A N -0.275 122.514 122.820 -0.052 0.000 1.902 118 A HA -0.220 4.084 4.320 -0.026 0.000 0.217 118 A C 2.264 179.842 177.584 -0.010 0.000 1.181 118 A CA 2.959 54.977 52.037 -0.032 0.000 0.623 118 A CB -0.661 18.314 19.000 -0.042 0.000 0.818 118 A HN 0.251 8.354 8.150 -0.078 0.000 0.443 119 V N -1.086 118.823 119.914 -0.008 0.000 2.307 119 V HA -0.475 3.658 4.120 0.021 0.000 0.245 119 V C 1.794 177.889 176.094 0.000 0.000 1.045 119 V CA 3.636 65.940 62.300 0.008 0.000 1.024 119 V CB -1.089 30.742 31.823 0.013 0.000 0.651 119 V HN -0.467 7.710 8.190 -0.022 0.000 0.449 120 E N 0.020 120.216 120.200 -0.008 0.000 2.051 120 E HA -0.395 3.951 4.350 -0.007 0.000 0.192 120 E C 2.227 178.823 176.600 -0.007 0.000 0.991 120 E CA 3.650 60.045 56.400 -0.008 0.000 0.799 120 E CB 0.054 29.747 29.700 -0.012 0.000 0.748 120 E HN -0.067 8.285 8.360 -0.013 0.000 0.449 121 T N -2.063 112.485 114.554 -0.009 0.000 2.904 121 T HA -0.222 4.124 4.350 -0.007 0.000 0.267 121 T C 2.431 177.130 174.700 -0.002 0.000 1.059 121 T CA 3.674 65.770 62.100 -0.007 0.000 1.137 121 T CB -0.525 68.337 68.868 -0.009 0.000 0.879 121 T HN 0.123 8.356 8.240 -0.012 0.000 0.467 122 G N 1.587 110.389 108.800 0.002 0.000 2.421 122 G HA2 -0.268 3.852 3.960 0.009 0.000 0.216 122 G HA3 -0.268 3.700 3.960 0.014 0.000 0.216 122 G C 0.707 175.610 174.900 0.005 0.000 1.171 122 G CA 1.546 46.651 45.100 0.008 0.000 0.775 122 G HN -0.282 7.991 8.290 0.001 0.017 0.543 123 R N -0.222 120.279 120.500 0.002 0.000 2.073 123 R HA -0.213 4.126 4.340 -0.002 0.000 0.229 123 R C 2.695 178.993 176.300 -0.004 0.000 1.120 123 R CA 2.974 59.073 56.100 -0.002 0.000 0.967 123 R CB -0.003 30.293 30.300 -0.005 0.000 0.862 123 R HN -0.435 7.837 8.270 0.002 0.000 0.436 124 E N -0.847 119.350 120.200 -0.004 0.000 2.347 124 E HA -0.163 4.183 4.350 -0.006 0.000 0.196 124 E C 1.491 178.088 176.600 -0.004 0.000 1.008 124 E CA 1.824 58.221 56.400 -0.005 0.000 0.852 124 E CB -0.160 29.537 29.700 -0.006 0.000 0.783 124 E HN -0.095 8.263 8.360 -0.004 0.000 0.505 125 G N -2.168 106.631 108.800 -0.002 0.000 2.534 125 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.217 125 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 125 G C -0.325 174.574 174.900 -0.001 0.000 1.128 125 G CA 0.413 45.512 45.100 -0.001 0.000 0.784 125 G HN -0.395 7.754 8.290 -0.002 0.140 0.542 126 V N 2.555 122.468 119.914 -0.002 0.000 2.389 126 V HA -0.054 4.064 4.120 -0.002 0.000 0.264 126 V C -0.999 175.092 176.094 -0.005 0.000 1.049 126 V CA -0.178 62.120 62.300 -0.003 0.000 0.932 126 V CB -0.791 31.030 31.823 -0.004 0.000 1.011 126 V HN -0.803 7.230 8.190 -0.003 0.156 0.475 127 K N 5.945 126.343 120.400 -0.004 0.000 2.543 127 K HA 0.209 4.526 4.320 -0.005 0.000 0.255 127 K C -1.553 175.044 176.600 -0.004 0.000 0.934 127 K CA -0.501 55.783 56.287 -0.004 0.000 0.810 127 K CB 3.071 35.569 32.500 -0.004 0.000 1.315 127 K HN -0.004 8.244 8.250 -0.003 0.000 0.433 128 A N 2.873 125.690 122.820 -0.005 0.000 2.303 128 A HA 0.335 4.653 4.320 -0.004 0.000 0.317 128 A C -0.174 177.408 177.584 -0.004 0.000 1.149 128 A CA -0.384 51.651 52.037 -0.004 0.000 0.822 128 A CB 0.879 19.876 19.000 -0.005 0.000 1.131 128 A HN 0.154 8.300 8.150 -0.005 0.000 0.493 129 L N 0.423 121.644 121.223 -0.003 0.000 1.988 129 L HA -0.106 4.232 4.340 -0.003 0.000 0.207 129 L C 0.309 177.177 176.870 -0.003 0.000 1.071 129 L CA 0.942 55.780 54.840 -0.003 0.000 0.744 129 L CB -0.033 42.025 42.059 -0.002 0.000 0.893 129 L HN 0.109 8.337 8.230 -0.003 0.000 0.433 130 K N 0.000 120.398 120.400 -0.003 0.000 2.780 130 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 130 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 130 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 130 K HN 0.000 8.248 8.250 -0.003 0.000 0.543