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 2h3z_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 2 G C 0.000 174.890 174.900 -0.017 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 A N 2.304 125.115 122.820 -0.016 0.000 2.519 3 A HA -0.282 4.029 4.320 -0.015 0.000 0.297 3 A C -0.369 177.203 177.584 -0.019 0.000 1.472 3 A CA 0.246 52.273 52.037 -0.017 0.000 0.739 3 A CB -0.585 18.403 19.000 -0.019 0.000 1.096 3 A HN 0.276 8.418 8.150 -0.014 0.000 0.414 4 R N -3.232 117.258 120.500 -0.017 0.000 2.331 4 R HA -0.306 4.025 4.340 -0.015 0.000 0.335 4 R C -0.969 175.318 176.300 -0.022 0.000 1.089 4 R CA 0.074 56.163 56.100 -0.018 0.000 0.921 4 R CB -1.095 29.195 30.300 -0.018 0.000 2.657 4 R HN 0.137 8.398 8.270 -0.015 0.000 0.496 5 A N 4.774 127.582 122.820 -0.021 0.000 3.029 5 A HA 0.045 4.475 4.320 -0.026 -0.126 0.251 5 A C -0.642 176.926 177.584 -0.026 0.000 1.749 5 A CA -0.218 51.805 52.037 -0.023 0.000 1.386 5 A CB -0.660 18.328 19.000 -0.020 0.000 1.043 5 A HN 0.358 8.498 8.150 -0.017 0.000 0.638 6 S N 0.120 115.801 115.700 -0.030 0.000 2.509 6 S HA 0.171 4.620 4.470 -0.035 0.000 0.297 6 S C 0.253 174.827 174.600 -0.043 0.000 1.118 6 S CA -1.248 56.931 58.200 -0.035 0.000 1.074 6 S CB 1.530 64.712 63.200 -0.030 0.000 1.038 6 S HN -0.356 7.845 8.310 -0.031 0.091 0.498 7 V N 5.064 124.945 119.914 -0.055 0.000 2.273 7 V HA -0.195 3.906 4.120 -0.030 0.000 0.242 7 V C -0.443 175.644 176.094 -0.013 0.000 1.035 7 V CA 2.603 64.872 62.300 -0.051 0.000 1.013 7 V CB 0.296 32.053 31.823 -0.109 0.000 0.652 7 V HN 0.392 8.543 8.190 -0.064 0.000 0.452 8 L N -4.136 117.044 121.223 -0.071 0.000 2.329 8 L HA 0.269 4.807 4.340 0.090 -0.144 0.279 8 L C -0.276 176.585 176.870 -0.015 0.000 1.014 8 L CA -1.911 52.911 54.840 -0.030 0.000 0.814 8 L CB 1.864 43.827 42.059 -0.160 0.000 1.257 8 L HN -0.682 7.477 8.230 -0.118 0.000 0.424 9 S N 3.286 118.995 115.700 0.015 0.000 2.602 9 S HA 0.065 4.533 4.470 -0.003 0.000 0.257 9 S C 1.490 176.100 174.600 0.017 0.000 1.250 9 S CA -0.510 57.695 58.200 0.008 0.000 0.986 9 S CB 2.244 65.449 63.200 0.009 0.000 1.040 9 S HN 0.288 8.966 8.310 0.045 -0.342 0.562 10 G N -0.154 108.656 108.800 0.017 0.000 2.484 10 G HA2 -0.245 3.730 3.960 0.026 0.000 0.215 10 G HA3 -0.245 3.727 3.960 0.020 0.000 0.215 10 G C 1.261 176.182 174.900 0.036 0.000 1.219 10 G CA 1.750 46.865 45.100 0.024 0.000 0.791 10 G HN 0.378 8.675 8.290 0.011 0.000 0.550 11 G N 1.337 110.157 108.800 0.032 0.000 2.450 11 G HA2 -0.313 3.669 3.960 0.037 0.000 0.220 11 G HA3 -0.313 3.666 3.960 0.031 0.000 0.220 11 G C 1.445 176.377 174.900 0.053 0.000 1.130 11 G CA 1.593 46.716 45.100 0.038 0.000 0.760 11 G HN -0.117 8.188 8.290 0.025 0.000 0.557 12 E N 1.848 122.083 120.200 0.058 0.000 2.072 12 E HA -0.322 4.074 4.350 0.077 0.000 0.190 12 E C 1.960 178.628 176.600 0.113 0.000 0.982 12 E CA 2.320 58.765 56.400 0.076 0.000 0.803 12 E CB -0.125 29.619 29.700 0.074 0.000 0.755 12 E HN -0.854 7.515 8.360 0.048 0.020 0.453 13 L N 0.683 121.959 121.223 0.087 0.000 1.990 13 L HA -0.512 3.902 4.340 0.125 0.000 0.213 13 L C 1.525 178.510 176.870 0.191 0.000 1.072 13 L CA 3.269 58.183 54.840 0.125 0.000 0.755 13 L CB -0.105 41.997 42.059 0.072 0.000 0.889 13 L HN 0.347 8.499 8.230 0.057 0.112 0.432 14 D N -1.558 118.917 120.400 0.125 0.000 2.108 14 D HA -0.358 4.346 4.640 0.107 0.000 0.190 14 D C 2.726 179.097 176.300 0.118 0.000 0.995 14 D CA 3.337 57.401 54.000 0.107 0.000 0.834 14 D CB -0.589 40.252 40.800 0.068 0.000 0.967 14 D HN -0.548 7.878 8.370 0.094 0.000 0.446 15 K N -0.382 120.083 120.400 0.108 0.000 2.074 15 K HA -0.344 4.010 4.320 0.056 0.000 0.209 15 K C 2.248 178.918 176.600 0.117 0.000 1.048 15 K CA 2.834 59.174 56.287 0.088 0.000 0.926 15 K CB -0.268 32.275 32.500 0.071 0.000 0.713 15 K HN -0.830 7.478 8.250 0.097 0.000 0.444 16 W N -0.380 120.912 121.300 -0.012 0.000 2.318 16 W HA -0.456 4.158 4.660 -0.077 0.000 0.313 16 W C 0.909 177.469 176.519 0.067 0.000 1.221 16 W CA 3.131 60.463 57.345 -0.021 0.000 1.266 16 W CB 0.010 29.452 29.460 -0.030 0.000 1.150 16 W HN 0.174 8.358 8.180 0.309 0.182 0.496 17 E N -4.405 115.873 120.200 0.131 0.000 2.333 17 E HA -0.237 4.399 4.350 0.010 -0.280 0.198 17 E C 2.095 178.683 176.600 -0.020 0.000 1.007 17 E CA 1.997 58.427 56.400 0.050 0.000 0.845 17 E CB -0.301 29.474 29.700 0.125 0.000 0.766 17 E HN -0.593 7.845 8.360 0.270 0.083 0.507 18 K N -0.770 119.619 120.400 -0.019 0.000 1.975 18 K HA -0.156 4.156 4.320 -0.014 0.000 0.210 18 K C 0.706 177.275 176.600 -0.052 0.000 1.041 18 K CA 1.599 57.871 56.287 -0.024 0.000 0.942 18 K CB 0.669 33.165 32.500 -0.007 0.000 0.729 18 K HN -0.405 7.656 8.250 0.010 0.195 0.439 19 I N -2.130 118.395 120.570 -0.076 0.000 2.993 19 I HA -0.379 3.770 4.170 -0.034 0.000 0.301 19 I C -0.663 175.457 176.117 0.005 0.000 1.229 19 I CA 2.760 64.034 61.300 -0.043 0.000 1.435 19 I CB -0.259 37.678 38.000 -0.104 0.000 1.328 19 I HN -0.829 7.327 8.210 -0.091 0.000 0.584 20 R N 2.468 122.941 120.500 -0.045 0.000 2.832 20 R HA 0.266 4.461 4.340 -0.317 -0.045 0.271 20 R C 0.844 176.925 176.300 -0.365 0.000 0.996 20 R CA -1.118 54.849 56.100 -0.221 0.000 0.977 20 R CB 2.311 32.516 30.300 -0.159 0.000 1.168 20 R HN -0.031 8.222 8.270 -0.029 0.000 0.482 21 L N 0.163 121.004 121.223 -0.638 0.000 2.083 21 L HA -0.118 3.772 4.340 -0.750 0.000 0.209 21 L C 1.059 177.765 176.870 -0.273 0.000 1.083 21 L CA 2.646 57.119 54.840 -0.612 0.000 0.752 21 L CB 0.299 41.974 42.059 -0.639 0.000 0.899 21 L HN -0.083 7.772 8.230 -0.625 0.000 0.433 22 R N -4.438 115.937 120.500 -0.208 0.000 2.854 22 R HA 0.368 4.646 4.340 -0.103 0.000 0.271 22 R C -1.304 174.941 176.300 -0.091 0.000 0.996 22 R CA -3.001 53.025 56.100 -0.123 0.000 0.961 22 R CB 0.944 31.177 30.300 -0.110 0.000 1.182 22 R HN -0.552 7.568 8.270 -0.233 0.011 0.479 23 P HA 0.027 4.584 4.420 -0.042 -0.162 0.216 23 P C 0.180 177.454 177.300 -0.044 0.000 1.153 23 P CA 1.270 64.343 63.100 -0.045 0.000 0.844 23 P CB 0.449 32.130 31.700 -0.031 0.000 0.787 24 G N -1.567 107.206 108.800 -0.046 0.000 3.820 24 G HA2 0.072 4.010 3.960 -0.037 0.000 0.293 24 G HA3 0.072 4.010 3.960 -0.036 0.000 0.293 24 G C -0.914 173.958 174.900 -0.048 0.000 1.152 24 G CA -0.400 44.676 45.100 -0.041 0.000 0.921 24 G HN -0.225 8.036 8.290 -0.048 0.000 0.544 25 G N -0.583 108.180 108.800 -0.062 0.000 2.705 25 G HA2 0.185 4.109 3.960 -0.059 0.000 0.299 25 G HA3 0.185 4.093 3.960 -0.087 0.000 0.299 25 G C -0.883 173.977 174.900 -0.067 0.000 1.315 25 G CA -0.972 44.086 45.100 -0.070 0.000 1.045 25 G HN -0.831 7.338 8.290 -0.068 0.080 0.517 26 K N -2.529 117.831 120.400 -0.067 0.000 2.402 26 K HA 0.140 4.428 4.320 -0.053 0.000 0.204 26 K C -0.400 176.160 176.600 -0.066 0.000 1.056 26 K CA -0.095 56.157 56.287 -0.057 0.000 1.069 26 K CB 1.045 33.520 32.500 -0.042 0.000 0.888 26 K HN 0.121 8.330 8.250 -0.069 0.000 0.546 27 K N 2.518 122.864 120.400 -0.091 0.000 2.284 27 K HA 0.052 4.332 4.320 -0.067 0.000 0.287 27 K C -1.184 175.325 176.600 -0.152 0.000 1.081 27 K CA -0.610 55.617 56.287 -0.101 0.000 0.910 27 K CB 0.491 32.925 32.500 -0.110 0.000 1.088 27 K HN -0.354 7.837 8.250 -0.099 0.000 0.478 28 Q N 4.940 124.677 119.800 -0.105 0.000 2.222 28 Q HA 0.015 4.247 4.340 -0.180 0.000 0.211 28 Q C -0.191 175.731 176.000 -0.129 0.000 1.013 28 Q CA -0.167 55.559 55.803 -0.127 0.000 0.993 28 Q CB 1.218 29.922 28.738 -0.056 0.000 1.151 28 Q HN 0.242 8.476 8.270 -0.061 0.000 0.544 29 Y N -0.856 119.316 120.300 -0.214 0.000 2.309 29 Y HA -0.104 4.485 4.550 0.066 0.000 0.327 29 Y C -0.439 175.465 175.900 0.007 0.000 1.172 29 Y CA 1.270 59.230 58.100 -0.234 0.000 1.280 29 Y CB 1.252 39.038 38.460 -1.122 0.000 1.234 29 Y HN 0.265 8.482 8.280 -0.105 0.000 0.512 30 K N 1.043 121.785 120.400 0.570 0.000 2.495 30 K HA 0.324 4.901 4.320 0.428 0.000 0.268 30 K C 0.293 177.216 176.600 0.538 0.000 1.008 30 K CA -1.764 54.758 56.287 0.391 0.000 0.882 30 K CB 3.680 36.210 32.500 0.049 0.000 1.443 30 K HN 0.318 9.257 8.250 1.149 0.000 0.447 31 L N 2.510 123.919 121.223 0.309 0.000 2.081 31 L HA -0.463 3.962 4.340 0.143 0.000 0.212 31 L C 1.462 178.420 176.870 0.146 0.000 1.080 31 L CA 3.951 58.898 54.840 0.177 0.000 0.754 31 L CB -0.349 41.760 42.059 0.084 0.000 0.893 31 L HN 0.461 8.835 8.230 0.238 0.000 0.433 32 K N -1.964 118.463 120.400 0.044 0.000 2.034 32 K HA -0.400 3.965 4.320 0.075 0.000 0.214 32 K C 2.155 178.841 176.600 0.144 0.000 1.051 32 K CA 3.371 59.664 56.287 0.009 0.000 0.931 32 K CB -0.746 31.656 32.500 -0.163 0.000 0.715 32 K HN 0.342 8.579 8.250 0.003 0.015 0.446 33 H N -2.374 116.898 119.070 0.337 0.000 2.422 33 H HA -0.247 4.452 4.556 0.238 0.000 0.298 33 H C 2.329 177.951 175.328 0.491 0.000 1.098 33 H CA 2.925 59.222 56.048 0.415 0.000 1.315 33 H CB -0.036 30.094 29.762 0.613 0.000 1.382 33 H HN -0.588 7.514 8.280 -0.296 0.000 0.523 34 I N -0.785 120.057 120.570 0.452 0.000 2.130 34 I HA -0.439 3.829 4.170 0.163 0.000 0.234 34 I C 1.492 177.720 176.117 0.185 0.000 1.067 34 I CA 3.391 64.790 61.300 0.165 0.000 1.339 34 I CB -0.114 37.784 38.000 -0.171 0.000 1.073 34 I HN -0.464 7.873 8.210 0.435 0.133 0.405 35 V N -0.891 119.106 119.914 0.138 0.000 2.439 35 V HA -0.486 3.668 4.120 0.056 0.000 0.253 35 V C 1.630 177.824 176.094 0.166 0.000 1.074 35 V CA 2.983 65.349 62.300 0.111 0.000 1.076 35 V CB -1.120 30.755 31.823 0.086 0.000 0.664 35 V HN -0.302 7.954 8.190 0.111 0.000 0.461 36 W N 0.552 121.902 121.300 0.082 0.000 2.332 36 W HA -0.525 4.176 4.660 0.069 0.000 0.321 36 W C 0.785 177.364 176.519 0.101 0.000 1.219 36 W CA 4.640 62.043 57.345 0.096 0.000 1.277 36 W CB -0.525 29.022 29.460 0.144 0.000 1.161 36 W HN -0.023 8.391 8.180 0.430 0.024 0.476 37 A N -2.912 120.148 122.820 0.399 0.000 1.986 37 A HA -0.491 3.728 4.320 -0.169 0.000 0.220 37 A C 2.049 179.601 177.584 -0.053 0.000 1.171 37 A CA 2.846 54.965 52.037 0.136 0.000 0.640 37 A CB -1.176 18.038 19.000 0.357 0.000 0.811 37 A HN -0.347 8.228 8.150 0.708 0.000 0.451 38 S N -0.331 115.364 115.700 -0.008 0.000 2.348 38 S HA -0.347 4.113 4.470 -0.017 0.000 0.221 38 S C 2.094 176.630 174.600 -0.108 0.000 1.033 38 S CA 4.308 62.486 58.200 -0.036 0.000 1.010 38 S CB -0.040 63.153 63.200 -0.012 0.000 0.891 38 S HN -0.545 7.692 8.310 0.064 0.112 0.442 39 R N -0.333 120.076 120.500 -0.153 0.000 2.159 39 R HA -0.316 3.941 4.340 -0.138 0.000 0.237 39 R C 1.861 177.987 176.300 -0.291 0.000 1.131 39 R CA 2.532 58.515 56.100 -0.195 0.000 0.982 39 R CB -0.205 29.981 30.300 -0.190 0.000 0.868 39 R HN -0.265 7.933 8.270 -0.120 0.000 0.453 40 E N -1.665 118.297 120.200 -0.395 0.000 2.102 40 E HA -0.052 3.994 4.350 -0.508 0.000 0.190 40 E C 2.562 178.977 176.600 -0.307 0.000 0.971 40 E CA 2.053 58.178 56.400 -0.459 0.000 0.821 40 E CB 0.186 29.538 29.700 -0.580 0.000 0.777 40 E HN -0.686 7.276 8.360 -0.410 0.152 0.460 41 L N 1.099 122.270 121.223 -0.086 0.000 2.043 41 L HA -0.445 4.067 4.340 0.287 0.000 0.212 41 L C 1.892 178.752 176.870 -0.016 0.000 1.075 41 L CA 3.416 58.296 54.840 0.067 0.000 0.752 41 L CB -0.351 41.738 42.059 0.051 0.000 0.891 41 L HN 0.321 8.403 8.230 -0.112 0.081 0.432 42 E N -2.868 117.279 120.200 -0.089 0.000 2.267 42 E HA -0.311 4.155 4.350 -0.048 -0.144 0.197 42 E C 2.290 178.810 176.600 -0.133 0.000 0.998 42 E CA 2.619 58.966 56.400 -0.089 0.000 0.830 42 E CB -0.442 29.202 29.700 -0.093 0.000 0.751 42 E HN -0.518 7.771 8.360 -0.107 0.006 0.491 43 R N -2.852 117.489 120.500 -0.265 0.000 2.210 43 R HA -0.116 4.084 4.340 -0.234 0.000 0.203 43 R C 1.190 177.281 176.300 -0.349 0.000 1.010 43 R CA 1.277 57.157 56.100 -0.367 0.000 1.008 43 R CB 0.484 30.444 30.300 -0.567 0.000 0.923 43 R HN -0.364 7.529 8.270 -0.317 0.187 0.469 44 F N -0.979 118.944 119.950 -0.044 0.000 2.660 44 F HA 0.116 4.630 4.527 -0.021 0.000 0.297 44 F C -0.997 174.790 175.800 -0.021 0.000 1.132 44 F CA -1.414 56.570 58.000 -0.027 0.000 1.372 44 F CB -0.817 38.168 39.000 -0.024 0.000 1.003 44 F HN -0.474 7.551 8.300 -0.172 0.171 0.524 45 A N -3.729 119.146 122.820 0.092 0.000 2.847 45 A HA -0.401 3.933 4.320 0.024 0.000 0.263 45 A C -1.486 176.132 177.584 0.057 0.000 1.391 45 A CA 1.236 53.307 52.037 0.057 0.000 0.866 45 A CB -2.181 16.855 19.000 0.060 0.000 1.057 45 A HN -0.145 7.917 8.150 0.023 0.102 0.673 46 V N -1.802 118.154 119.914 0.070 0.000 2.604 46 V HA 0.049 4.192 4.120 0.039 0.000 0.305 46 V C -1.319 174.791 176.094 0.027 0.000 1.043 46 V CA -1.655 60.678 62.300 0.054 0.000 0.888 46 V CB 2.511 34.383 31.823 0.082 0.000 0.995 46 V HN -0.273 7.927 8.190 0.083 0.040 0.429 47 N N 6.128 124.837 118.700 0.014 0.000 2.529 47 N HA 0.136 4.872 4.740 -0.006 0.000 0.278 47 N C -0.275 175.236 175.510 0.003 0.000 1.146 47 N CA -1.489 51.562 53.050 0.001 0.000 0.980 47 N CB 0.429 38.914 38.487 -0.003 0.000 1.124 47 N HN 0.397 8.786 8.380 0.015 0.000 0.458 48 P HA 0.017 4.439 4.420 0.003 0.000 0.234 48 P C 0.799 178.096 177.300 -0.005 0.000 1.167 48 P CA 1.421 64.518 63.100 -0.005 0.000 0.763 48 P CB 0.275 31.965 31.700 -0.017 0.000 0.835 49 G N -0.719 108.076 108.800 -0.008 0.000 2.534 49 G HA2 -0.129 3.821 3.960 -0.016 0.000 0.217 49 G HA3 -0.129 3.822 3.960 -0.014 0.000 0.217 49 G C 1.238 176.133 174.900 -0.009 0.000 1.128 49 G CA 0.979 46.072 45.100 -0.012 0.000 0.784 49 G HN 0.369 8.579 8.290 -0.008 0.075 0.542 50 L N 0.761 121.985 121.223 0.001 0.000 2.353 50 L HA -0.317 4.023 4.340 0.000 0.000 0.220 50 L C 0.961 177.844 176.870 0.022 0.000 1.133 50 L CA 1.806 56.651 54.840 0.008 0.000 0.798 50 L CB -0.052 42.015 42.059 0.013 0.000 0.922 50 L HN -0.659 7.533 8.230 0.003 0.040 0.445 51 L N -4.763 116.476 121.223 0.027 0.000 2.554 51 L HA -0.109 4.297 4.340 0.110 0.000 0.226 51 L C 0.871 177.772 176.870 0.052 0.000 1.137 51 L CA 0.643 55.522 54.840 0.064 0.000 0.863 51 L CB -0.276 41.805 42.059 0.037 0.000 0.985 51 L HN -0.808 7.376 8.230 0.015 0.054 0.451 52 E N -1.086 119.099 120.200 -0.025 0.000 2.394 52 E HA 0.051 4.343 4.350 -0.096 0.000 0.191 52 E C -0.641 175.856 176.600 -0.171 0.000 1.044 52 E CA -0.466 55.880 56.400 -0.090 0.000 0.939 52 E CB 0.265 29.927 29.700 -0.062 0.000 1.089 52 E HN -0.217 7.930 8.360 -0.018 0.202 0.456 53 T N -4.075 110.364 114.554 -0.192 0.000 3.705 53 T HA 0.169 4.346 4.350 -0.289 0.000 0.342 53 T C -0.035 174.594 174.700 -0.118 0.000 1.043 53 T CA -1.603 60.379 62.100 -0.198 0.000 1.071 53 T CB 0.832 69.647 68.868 -0.088 0.000 1.124 53 T HN -0.805 7.263 8.240 -0.114 0.104 0.467 54 S N 8.405 123.996 115.700 -0.180 0.000 2.392 54 S HA -0.394 4.273 4.470 0.329 0.000 0.232 54 S C 1.529 176.249 174.600 0.199 0.000 1.041 54 S CA 3.769 62.026 58.200 0.095 0.000 1.026 54 S CB -0.136 63.073 63.200 0.015 0.000 0.845 54 S HN 0.558 8.658 8.310 -0.349 0.000 0.465 55 E N 2.147 122.398 120.200 0.085 0.000 2.153 55 E HA -0.263 4.163 4.350 0.127 0.000 0.194 55 E C 2.079 178.722 176.600 0.072 0.000 0.988 55 E CA 2.689 59.141 56.400 0.086 0.000 0.811 55 E CB -0.468 29.252 29.700 0.033 0.000 0.746 55 E HN -0.097 8.257 8.360 0.015 0.015 0.466 56 G N -2.188 106.644 108.800 0.054 0.000 2.426 56 G HA2 -0.142 3.828 3.960 0.018 0.000 0.214 56 G HA3 -0.142 3.929 3.960 0.022 -0.098 0.214 56 G C 1.034 175.960 174.900 0.044 0.000 1.156 56 G CA 1.565 46.686 45.100 0.034 0.000 0.802 56 G HN -0.304 7.867 8.290 0.041 0.143 0.534 57 C N 1.365 120.736 119.300 0.117 0.000 2.410 57 C HA -0.369 4.130 4.460 0.065 0.000 0.281 57 C C 1.241 176.189 174.990 -0.070 0.000 1.318 57 C CA 4.774 63.865 59.018 0.121 0.000 1.776 57 C CB -0.218 27.735 27.740 0.354 0.000 1.942 57 C HN -0.084 8.241 8.230 0.159 0.000 0.508 58 R N -0.953 119.486 120.500 -0.103 0.000 2.090 58 R HA -0.309 3.599 4.340 -0.719 0.000 0.228 58 R C 1.910 178.091 176.300 -0.199 0.000 1.110 58 R CA 3.329 59.223 56.100 -0.344 0.000 0.973 58 R CB -0.257 29.932 30.300 -0.185 0.000 0.869 58 R HN -0.513 7.764 8.270 0.072 0.036 0.440 59 Q N -0.352 119.392 119.800 -0.093 0.000 2.119 59 Q HA -0.266 4.037 4.340 -0.062 0.000 0.201 59 Q C 2.563 178.520 176.000 -0.072 0.000 0.972 59 Q CA 3.254 59.019 55.803 -0.063 0.000 0.847 59 Q CB -0.311 28.410 28.738 -0.028 0.000 0.903 59 Q HN -0.516 7.622 8.270 -0.053 0.100 0.433 60 I N 0.177 120.698 120.570 -0.082 0.000 2.127 60 I HA -0.556 3.585 4.170 -0.048 0.000 0.241 60 I C 1.579 177.621 176.117 -0.125 0.000 1.075 60 I CA 4.168 65.420 61.300 -0.080 0.000 1.334 60 I CB -0.298 37.663 38.000 -0.065 0.000 1.040 60 I HN -0.490 7.661 8.210 -0.076 0.014 0.405 61 L N -1.911 119.168 121.223 -0.239 0.000 2.083 61 L HA -0.408 3.657 4.340 -0.459 0.000 0.209 61 L C 2.684 179.511 176.870 -0.072 0.000 1.083 61 L CA 2.843 57.464 54.840 -0.366 0.000 0.752 61 L CB -0.615 41.059 42.059 -0.641 0.000 0.899 61 L HN -0.634 7.438 8.230 -0.263 0.000 0.433 62 G N -2.798 105.953 108.800 -0.082 0.000 2.448 62 G HA2 -0.269 3.703 3.960 0.019 0.000 0.218 62 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.218 62 G C 0.612 175.513 174.900 0.002 0.000 1.135 62 G CA 1.397 46.486 45.100 -0.019 0.000 0.784 62 G HN -0.385 7.732 8.290 -0.137 0.091 0.543 63 Q N 0.783 120.574 119.800 -0.015 0.000 2.089 63 Q HA -0.082 4.252 4.340 -0.010 0.000 0.195 63 Q C 2.318 178.312 176.000 -0.010 0.000 0.963 63 Q CA 2.560 58.355 55.803 -0.014 0.000 0.834 63 Q CB 0.539 29.263 28.738 -0.024 0.000 0.906 63 Q HN -0.408 7.695 8.270 -0.037 0.145 0.452 64 L N -2.380 118.843 121.223 0.001 0.000 2.291 64 L HA -0.247 4.053 4.340 -0.067 0.000 0.214 64 L C 2.707 179.616 176.870 0.064 0.000 1.120 64 L CA 2.124 56.965 54.840 0.003 0.000 0.799 64 L CB -0.502 41.568 42.059 0.019 0.000 0.925 64 L HN 0.068 8.296 8.230 -0.003 0.000 0.446 65 Q N 0.574 120.460 119.800 0.143 0.000 1.998 65 Q HA -0.217 4.164 4.340 0.069 0.000 0.209 65 Q C -0.448 175.552 176.000 -0.000 0.000 1.002 65 Q CA 5.081 60.945 55.803 0.102 0.000 0.858 65 Q CB -1.960 26.856 28.738 0.131 0.000 0.932 65 Q HN -0.149 8.180 8.270 0.153 0.033 0.416 66 P HA -0.001 4.408 4.420 -0.018 0.000 0.239 66 P C -0.147 177.140 177.300 -0.023 0.000 1.184 66 P CA 1.290 64.382 63.100 -0.013 0.000 0.760 66 P CB -0.673 31.023 31.700 -0.007 0.000 0.884 67 S N -2.467 113.215 115.700 -0.030 0.000 2.540 67 S HA 0.160 4.610 4.470 -0.033 0.000 0.222 67 S C 0.469 175.038 174.600 -0.053 0.000 1.008 67 S CA -0.041 58.133 58.200 -0.043 0.000 0.939 67 S CB 1.050 64.210 63.200 -0.065 0.000 0.865 67 S HN -0.181 7.860 8.310 -0.023 0.255 0.499 68 L N 0.432 121.618 121.223 -0.061 0.000 2.349 68 L HA -0.328 3.969 4.340 -0.072 0.000 0.220 68 L C 1.901 178.735 176.870 -0.059 0.000 1.130 68 L CA 2.466 57.259 54.840 -0.079 0.000 0.791 68 L CB -0.256 41.717 42.059 -0.143 0.000 0.918 68 L HN -0.624 7.449 8.230 -0.056 0.123 0.444 69 Q N -1.823 117.950 119.800 -0.046 0.000 2.123 69 Q HA -0.137 4.182 4.340 -0.035 0.000 0.196 69 Q C 0.924 176.912 176.000 -0.020 0.000 0.958 69 Q CA 1.996 57.779 55.803 -0.033 0.000 0.841 69 Q CB 0.180 28.901 28.738 -0.028 0.000 0.915 69 Q HN 0.136 8.319 8.270 -0.046 0.059 0.455 70 T N -0.977 113.566 114.554 -0.018 0.000 3.284 70 T HA 0.091 4.440 4.350 -0.002 0.000 0.249 70 T C -0.960 173.739 174.700 -0.002 0.000 0.944 70 T CA -0.892 61.204 62.100 -0.006 0.000 0.919 70 T CB -0.470 68.396 68.868 -0.003 0.000 1.089 70 T HN -0.676 7.473 8.240 -0.024 0.077 0.576 71 G N -0.105 108.692 108.800 -0.006 0.000 2.706 71 G HA2 0.300 4.274 3.960 0.025 0.000 0.297 71 G HA3 0.300 4.249 3.960 -0.018 0.000 0.297 71 G C -1.693 173.217 174.900 0.018 0.000 1.403 71 G CA -0.822 44.281 45.100 0.005 0.000 0.954 71 G HN -0.856 7.327 8.290 -0.013 0.100 0.500 72 S N 1.107 116.834 115.700 0.046 0.000 2.607 72 S HA 0.101 4.593 4.470 0.036 0.000 0.272 72 S C 1.190 175.831 174.600 0.068 0.000 1.166 72 S CA -0.434 57.798 58.200 0.053 0.000 1.021 72 S CB 1.570 64.810 63.200 0.066 0.000 1.113 72 S HN -0.159 8.190 8.310 0.064 0.000 0.531 73 E N 0.864 121.109 120.200 0.076 0.000 2.219 73 E HA -0.313 4.081 4.350 0.074 0.000 0.198 73 E C 1.661 178.355 176.600 0.156 0.000 0.998 73 E CA 2.940 59.396 56.400 0.094 0.000 0.818 73 E CB -0.210 29.539 29.700 0.082 0.000 0.741 73 E HN 0.547 8.947 8.360 0.067 0.000 0.477 74 E N -0.503 119.807 120.200 0.183 0.000 2.147 74 E HA -0.340 4.204 4.350 0.324 0.000 0.199 74 E C 2.601 179.383 176.600 0.304 0.000 1.005 74 E CA 3.066 59.632 56.400 0.277 0.000 0.810 74 E CB -0.050 29.816 29.700 0.277 0.000 0.736 74 E HN -0.598 7.822 8.360 0.150 0.030 0.460 75 L N -2.196 119.126 121.223 0.165 0.000 2.354 75 L HA -0.045 4.306 4.340 0.019 0.000 0.212 75 L C 0.889 177.828 176.870 0.115 0.000 1.091 75 L CA 1.674 56.542 54.840 0.047 0.000 0.828 75 L CB 0.205 42.200 42.059 -0.106 0.000 0.973 75 L HN -0.203 7.981 8.230 0.130 0.124 0.461 76 R N 0.288 120.857 120.500 0.115 0.000 2.075 76 R HA -0.366 4.017 4.340 0.071 0.000 0.232 76 R C 1.866 178.268 176.300 0.171 0.000 1.126 76 R CA 2.976 59.138 56.100 0.103 0.000 0.963 76 R CB -0.215 30.119 30.300 0.056 0.000 0.858 76 R HN -0.541 7.678 8.270 0.108 0.116 0.435 77 S N -0.433 115.394 115.700 0.212 0.000 2.368 77 S HA -0.244 4.302 4.470 0.128 0.000 0.225 77 S C 1.947 176.747 174.600 0.333 0.000 1.030 77 S CA 3.491 61.824 58.200 0.223 0.000 0.999 77 S CB -0.856 62.485 63.200 0.236 0.000 0.844 77 S HN 0.220 8.664 8.310 0.222 0.000 0.459 78 L N 2.478 123.967 121.223 0.443 0.000 1.970 78 L HA -0.369 4.328 4.340 0.594 0.000 0.212 78 L C 1.786 178.826 176.870 0.284 0.000 1.071 78 L CA 2.975 58.067 54.840 0.421 0.000 0.751 78 L CB -1.225 41.010 42.059 0.294 0.000 0.889 78 L HN -0.665 7.822 8.230 0.428 0.000 0.432 79 Y N -1.037 119.334 120.300 0.118 0.000 2.139 79 Y HA -0.591 3.990 4.550 0.052 0.000 0.282 79 Y C 2.063 178.018 175.900 0.091 0.000 1.179 79 Y CA 4.240 62.382 58.100 0.070 0.000 1.161 79 Y CB -0.211 38.267 38.460 0.029 0.000 0.970 79 Y HN -0.296 8.184 8.280 0.333 0.000 0.511 80 N N -2.004 116.879 118.700 0.304 0.000 2.013 80 N HA -0.354 4.529 4.740 0.237 0.000 0.195 80 N C 2.117 177.746 175.510 0.199 0.000 1.051 80 N CA 3.436 56.620 53.050 0.223 0.000 0.851 80 N CB -0.388 38.194 38.487 0.158 0.000 1.044 80 N HN -0.613 7.863 8.380 0.306 0.087 0.422 81 T N 3.638 118.336 114.554 0.241 0.000 2.607 81 T HA -0.388 4.165 4.350 0.339 0.000 0.267 81 T C 2.170 176.996 174.700 0.209 0.000 1.049 81 T CA 5.192 67.471 62.100 0.298 0.000 1.162 81 T CB -0.080 69.033 68.868 0.410 0.000 0.863 81 T HN -0.426 7.964 8.240 0.250 0.000 0.424 82 I N 0.689 121.350 120.570 0.150 0.000 2.194 82 I HA -0.581 3.641 4.170 0.086 0.000 0.246 82 I C 1.556 177.694 176.117 0.035 0.000 1.093 82 I CA 4.612 65.947 61.300 0.057 0.000 1.355 82 I CB -0.627 37.342 38.000 -0.052 0.000 1.046 82 I HN 0.197 8.512 8.210 0.176 0.000 0.413 83 A N -1.227 121.594 122.820 0.003 0.000 1.892 83 A HA -0.350 3.971 4.320 0.002 0.000 0.218 83 A C 1.909 179.548 177.584 0.092 0.000 1.188 83 A CA 3.396 55.455 52.037 0.037 0.000 0.631 83 A CB -1.105 17.940 19.000 0.076 0.000 0.822 83 A HN -0.069 7.992 8.150 0.004 0.092 0.447 84 V N -0.812 119.135 119.914 0.055 0.000 2.307 84 V HA -0.514 3.593 4.120 -0.022 0.000 0.245 84 V C 1.887 178.017 176.094 0.060 0.000 1.045 84 V CA 3.861 66.144 62.300 -0.028 0.000 1.024 84 V CB -0.061 31.555 31.823 -0.345 0.000 0.651 84 V HN -0.721 7.428 8.190 0.069 0.083 0.449 85 L N -0.219 121.105 121.223 0.167 0.000 1.970 85 L HA -0.461 3.924 4.340 0.076 0.000 0.212 85 L C 1.490 178.245 176.870 -0.192 0.000 1.071 85 L CA 3.763 58.605 54.840 0.004 0.000 0.751 85 L CB -0.164 41.829 42.059 -0.110 0.000 0.889 85 L HN -0.210 8.126 8.230 0.176 0.000 0.432 86 Y N -0.712 119.504 120.300 -0.140 0.000 2.096 86 Y HA -0.488 4.061 4.550 -0.003 0.000 0.278 86 Y C 1.905 177.767 175.900 -0.064 0.000 1.192 86 Y CA 3.356 61.414 58.100 -0.071 0.000 1.143 86 Y CB -0.455 37.986 38.460 -0.033 0.000 0.963 86 Y HN 0.368 8.629 8.280 0.145 0.106 0.505 87 C N -2.022 117.209 119.300 -0.115 0.000 2.413 87 C HA -0.454 3.838 4.460 -0.280 0.000 0.276 87 C C 2.348 177.225 174.990 -0.188 0.000 1.236 87 C CA 4.190 63.105 59.018 -0.171 0.000 1.735 87 C CB -1.487 26.237 27.740 -0.026 0.000 2.031 87 C HN -0.551 7.725 8.230 0.080 0.002 0.474 88 V N 1.374 121.190 119.914 -0.164 0.000 2.278 88 V HA -0.493 3.796 4.120 -0.057 -0.203 0.251 88 V C 2.862 178.887 176.094 -0.116 0.000 1.062 88 V CA 4.516 66.739 62.300 -0.129 0.000 1.038 88 V CB -0.076 31.677 31.823 -0.116 0.000 0.646 88 V HN -0.405 7.622 8.190 -0.137 0.080 0.447 89 H N -0.953 118.045 119.070 -0.120 0.000 2.387 89 H HA -0.072 4.639 4.556 -0.090 -0.209 0.299 89 H C 1.904 177.126 175.328 -0.176 0.000 1.090 89 H CA 1.944 57.909 56.048 -0.139 0.000 1.332 89 H CB -0.337 29.337 29.762 -0.148 0.000 1.386 89 H HN -0.629 7.356 8.280 -0.488 0.002 0.516 90 Q N -1.601 118.098 119.800 -0.168 0.000 2.329 90 Q HA -0.064 4.202 4.340 -0.123 0.000 0.208 90 Q C -0.353 175.591 176.000 -0.093 0.000 0.934 90 Q CA 0.126 55.825 55.803 -0.173 0.000 0.951 90 Q CB -0.296 28.258 28.738 -0.306 0.000 1.017 90 Q HN -0.353 7.652 8.270 -0.293 0.089 0.490 91 R N -3.704 116.760 120.500 -0.059 0.000 3.407 91 R HA -0.455 3.926 4.340 -0.016 -0.051 0.277 91 R C -1.889 174.390 176.300 -0.035 0.000 1.119 91 R CA 1.167 57.248 56.100 -0.032 0.000 0.750 91 R CB -2.213 28.073 30.300 -0.022 0.000 1.258 91 R HN -0.442 7.571 8.270 -0.051 0.227 0.432 92 I N -0.585 119.955 120.570 -0.050 0.000 2.569 92 I HA 0.174 4.329 4.170 -0.025 0.000 0.296 92 I C -1.821 174.279 176.117 -0.027 0.000 1.028 92 I CA -0.919 60.358 61.300 -0.038 0.000 1.082 92 I CB 3.349 41.321 38.000 -0.046 0.000 1.264 92 I HN -0.007 8.080 8.210 -0.068 0.082 0.429 93 D N 3.695 124.085 120.400 -0.017 0.000 2.861 93 D HA 0.116 4.743 4.640 -0.023 0.000 0.357 93 D C -0.807 175.483 176.300 -0.016 0.000 1.250 93 D CA -1.103 52.887 54.000 -0.016 0.000 0.802 93 D CB -0.210 40.586 40.800 -0.007 0.000 1.141 93 D HN 0.188 8.550 8.370 -0.013 0.000 0.489 94 V N -3.915 115.991 119.914 -0.014 0.000 2.902 94 V HA -0.411 3.709 4.120 -0.001 0.000 0.297 94 V C 0.278 176.366 176.094 -0.010 0.000 1.230 94 V CA 0.825 63.122 62.300 -0.005 0.000 1.344 94 V CB 0.902 32.728 31.823 0.006 0.000 0.889 94 V HN -0.703 7.477 8.190 -0.015 0.000 0.515 95 K N 1.356 121.752 120.400 -0.007 0.000 2.281 95 K HA -0.303 4.009 4.320 -0.014 0.000 0.203 95 K C -0.527 176.064 176.600 -0.015 0.000 1.046 95 K CA 2.205 58.485 56.287 -0.012 0.000 0.938 95 K CB -0.009 32.484 32.500 -0.010 0.000 0.737 95 K HN 0.400 8.648 8.250 -0.003 0.000 0.458 96 D N -9.308 111.088 120.400 -0.006 0.000 2.725 96 D HA 0.169 4.911 4.640 -0.002 -0.103 0.292 96 D C -0.096 176.219 176.300 0.025 0.000 1.288 96 D CA -0.774 53.225 54.000 -0.003 0.000 0.784 96 D CB 1.499 42.284 40.800 -0.025 0.000 1.308 96 D HN -0.824 7.503 8.370 -0.000 0.042 0.429 97 T N -1.222 113.359 114.554 0.046 0.000 3.025 97 T HA -0.303 4.107 4.350 0.100 0.000 0.270 97 T C 1.135 175.865 174.700 0.049 0.000 1.126 97 T CA 3.059 65.206 62.100 0.079 0.000 1.105 97 T CB -0.268 68.655 68.868 0.091 0.000 0.884 97 T HN 0.045 8.295 8.240 0.017 0.000 0.522 98 K N 1.530 121.943 120.400 0.022 0.000 2.044 98 K HA -0.245 4.090 4.320 0.024 0.000 0.204 98 K C 1.782 178.397 176.600 0.026 0.000 1.049 98 K CA 3.390 59.688 56.287 0.018 0.000 0.945 98 K CB -0.150 32.350 32.500 0.000 0.000 0.724 98 K HN -0.520 7.807 8.250 0.008 -0.073 0.440 99 E N -1.437 118.776 120.200 0.021 0.000 2.338 99 E HA -0.215 4.148 4.350 0.022 0.000 0.197 99 E C 2.088 178.710 176.600 0.038 0.000 1.007 99 E CA 2.289 58.703 56.400 0.023 0.000 0.849 99 E CB -0.549 29.160 29.700 0.014 0.000 0.774 99 E HN -0.234 8.424 8.360 0.014 -0.289 0.506 100 A N -0.503 122.346 122.820 0.048 0.000 1.930 100 A HA -0.080 4.277 4.320 0.063 0.000 0.215 100 A C 0.900 178.539 177.584 0.092 0.000 1.176 100 A CA 2.691 54.769 52.037 0.067 0.000 0.632 100 A CB -0.217 18.823 19.000 0.066 0.000 0.819 100 A HN -0.599 7.419 8.150 0.045 0.158 0.445 101 L N -2.664 118.615 121.223 0.093 0.000 2.179 101 L HA -0.224 4.215 4.340 0.166 0.000 0.208 101 L C 1.797 178.717 176.870 0.083 0.000 1.096 101 L CA 2.410 57.319 54.840 0.115 0.000 0.779 101 L CB -0.858 41.260 42.059 0.099 0.000 0.922 101 L HN -0.582 7.600 8.230 0.077 0.094 0.443 102 D N -0.707 119.727 120.400 0.057 0.000 2.183 102 D HA -0.214 4.448 4.640 0.037 0.000 0.203 102 D C 2.292 178.621 176.300 0.047 0.000 0.969 102 D CA 3.872 57.898 54.000 0.042 0.000 0.842 102 D CB -0.065 40.752 40.800 0.028 0.000 0.957 102 D HN -0.445 7.956 8.370 0.053 0.000 0.484 103 K N -1.307 119.127 120.400 0.057 0.000 2.211 103 K HA -0.158 4.190 4.320 0.048 0.000 0.203 103 K C 1.565 178.209 176.600 0.074 0.000 1.050 103 K CA 2.442 58.764 56.287 0.060 0.000 0.945 103 K CB 0.004 32.541 32.500 0.062 0.000 0.732 103 K HN -0.677 7.589 8.250 0.059 0.019 0.451 104 I N -3.494 117.129 120.570 0.089 0.000 3.645 104 I HA -0.074 4.149 4.170 0.088 0.000 0.300 104 I C 0.954 177.120 176.117 0.080 0.000 1.260 104 I CA 1.698 63.054 61.300 0.093 0.000 1.365 104 I CB 0.388 38.454 38.000 0.110 0.000 1.077 104 I HN -0.786 7.350 8.210 0.093 0.129 0.439 105 E N -0.721 119.521 120.200 0.070 0.000 2.140 105 E HA -0.151 4.227 4.350 0.047 0.000 0.191 105 E C 1.681 178.300 176.600 0.032 0.000 0.973 105 E CA 2.115 58.543 56.400 0.046 0.000 0.829 105 E CB 0.320 30.040 29.700 0.033 0.000 0.781 105 E HN -0.306 7.989 8.360 0.072 0.109 0.466 106 E N -0.146 120.073 120.200 0.033 0.000 2.118 106 E HA -0.371 3.990 4.350 0.019 0.000 0.195 106 E C 1.974 178.588 176.600 0.025 0.000 0.992 106 E CA 3.723 60.138 56.400 0.025 0.000 0.804 106 E CB -0.136 29.579 29.700 0.025 0.000 0.741 106 E HN 0.122 8.386 8.360 0.039 0.119 0.458 107 E N -2.528 117.692 120.200 0.032 0.000 2.160 107 E HA -0.296 4.070 4.350 0.027 0.000 0.195 107 E C 2.331 178.946 176.600 0.024 0.000 0.991 107 E CA 2.670 59.088 56.400 0.030 0.000 0.810 107 E CB -0.411 29.312 29.700 0.039 0.000 0.742 107 E HN 0.139 8.510 8.360 0.039 0.013 0.466 108 Q N -1.776 118.038 119.800 0.023 0.000 2.339 108 Q HA -0.039 4.310 4.340 0.015 0.000 0.205 108 Q C 2.055 178.061 176.000 0.010 0.000 0.925 108 Q CA 1.435 57.248 55.803 0.016 0.000 0.898 108 Q CB 0.447 29.195 28.738 0.017 0.000 1.013 108 Q HN -0.479 7.671 8.270 0.028 0.137 0.504 109 N N 1.036 119.743 118.700 0.011 0.000 2.166 109 N HA -0.400 4.342 4.740 0.003 0.000 0.186 109 N C 1.644 177.158 175.510 0.006 0.000 1.019 109 N CA 3.928 56.982 53.050 0.006 0.000 0.856 109 N CB 0.060 38.551 38.487 0.007 0.000 0.993 109 N HN 0.192 8.477 8.380 0.015 0.104 0.426 110 K N -1.395 119.010 120.400 0.009 0.000 2.074 110 K HA -0.313 4.011 4.320 0.007 0.000 0.209 110 K C 2.407 179.011 176.600 0.006 0.000 1.048 110 K CA 3.301 59.593 56.287 0.008 0.000 0.926 110 K CB -0.467 32.039 32.500 0.010 0.000 0.713 110 K HN -0.348 7.896 8.250 0.012 0.013 0.444 111 S N -1.311 114.393 115.700 0.007 0.000 2.387 111 S HA -0.201 4.272 4.470 0.005 0.000 0.226 111 S C 1.777 176.378 174.600 0.003 0.000 1.026 111 S CA 2.886 61.089 58.200 0.005 0.000 0.972 111 S CB -0.427 62.776 63.200 0.006 0.000 0.814 111 S HN -0.697 7.611 8.310 0.008 0.007 0.477 112 K N 2.676 123.077 120.400 0.002 0.000 1.967 112 K HA -0.303 4.017 4.320 -0.001 0.000 0.212 112 K C 2.058 178.657 176.600 -0.001 0.000 1.044 112 K CA 3.214 59.501 56.287 -0.001 0.000 0.942 112 K CB -0.109 32.390 32.500 -0.003 0.000 0.726 112 K HN -0.582 7.585 8.250 0.003 0.085 0.440 113 K N -2.248 118.152 120.400 -0.000 0.000 2.218 113 K HA -0.359 3.961 4.320 -0.001 0.000 0.205 113 K C 1.767 178.367 176.600 0.001 0.000 1.046 113 K CA 3.087 59.374 56.287 -0.000 0.000 0.933 113 K CB -0.322 32.178 32.500 0.001 0.000 0.728 113 K HN -0.072 8.179 8.250 0.001 0.000 0.454 114 K N -2.739 117.662 120.400 0.001 0.000 2.029 114 K HA -0.157 4.164 4.320 0.002 0.000 0.205 114 K C 2.129 178.729 176.600 0.001 0.000 1.042 114 K CA 1.874 58.162 56.287 0.002 0.000 0.949 114 K CB -0.146 32.356 32.500 0.003 0.000 0.740 114 K HN -0.716 7.395 8.250 0.002 0.140 0.442 115 A N -1.417 121.403 122.820 0.001 0.000 1.986 115 A HA -0.221 4.099 4.320 0.001 0.000 0.220 115 A C 1.890 179.474 177.584 -0.000 0.000 1.171 115 A CA 2.370 54.407 52.037 0.000 0.000 0.640 115 A CB 0.057 19.056 19.000 -0.000 0.000 0.811 115 A HN 0.117 8.155 8.150 0.001 0.113 0.451 116 Q N -2.518 117.281 119.800 -0.001 0.000 2.363 116 Q HA -0.000 4.339 4.340 -0.002 0.000 0.192 116 Q C 0.682 176.681 176.000 -0.001 0.000 0.994 116 Q CA 0.152 55.954 55.803 -0.002 0.000 0.848 116 Q CB 0.928 29.664 28.738 -0.003 0.000 0.987 116 Q HN 0.019 8.263 8.270 -0.001 0.025 0.559 117 Q N -3.155 116.645 119.800 -0.001 0.000 2.468 117 Q HA -0.454 3.894 4.340 -0.001 -0.009 0.256 117 Q C -1.233 174.767 176.000 -0.001 0.000 0.984 117 Q CA 1.175 56.978 55.803 -0.001 0.000 1.110 117 Q CB -0.971 27.767 28.738 -0.000 0.000 1.527 117 Q HN 0.441 8.655 8.270 -0.001 0.055 0.535 118 A N -4.396 118.423 122.820 -0.002 0.000 1.459 118 A HA -0.007 4.312 4.320 -0.002 0.000 0.204 118 A C -1.404 176.178 177.584 -0.002 0.000 1.955 118 A CA 1.144 53.180 52.037 -0.002 0.000 1.576 118 A CB -0.212 18.787 19.000 -0.001 0.000 1.510 118 A HN -0.003 8.105 8.150 -0.002 0.041 0.301 119 A N -1.695 121.123 122.820 -0.003 0.000 2.415 119 A HA 0.095 4.413 4.320 -0.003 0.000 0.248 119 A C -0.171 177.410 177.584 -0.004 0.000 1.299 119 A CA 0.921 52.956 52.037 -0.003 0.000 0.899 119 A CB -0.941 18.057 19.000 -0.003 0.000 0.997 119 A HN 0.099 8.247 8.150 -0.002 0.000 0.506 120 A N -2.727 120.091 122.820 -0.004 0.000 2.631 120 A HA 0.169 4.485 4.320 -0.006 0.000 0.294 120 A C -1.129 176.452 177.584 -0.005 0.000 1.156 120 A CA -0.110 51.924 52.037 -0.005 0.000 0.963 120 A CB -0.156 18.841 19.000 -0.005 0.000 1.202 120 A HN -0.247 7.804 8.150 -0.004 0.096 0.523 121 D N -2.074 118.323 120.400 -0.005 0.000 1.974 121 D HA -0.008 4.628 4.640 -0.006 0.000 0.164 121 D C -0.570 175.727 176.300 -0.004 0.000 1.481 121 D CA 0.513 54.510 54.000 -0.005 0.000 0.943 121 D CB 1.352 42.149 40.800 -0.004 0.000 2.977 121 D HN 0.159 8.460 8.370 -0.005 0.066 0.214 122 T N -0.410 114.142 114.554 -0.004 0.000 0.541 122 T HA -0.261 4.087 4.350 -0.003 0.000 0.774 122 T C -0.099 174.600 174.700 -0.003 0.000 0.992 122 T CA 1.036 63.134 62.100 -0.003 0.000 4.077 122 T CB -0.417 68.450 68.868 -0.003 0.000 2.303 122 T HN -0.449 7.789 8.240 -0.003 0.000 0.398 123 G N 1.207 110.006 108.800 -0.003 0.000 2.722 123 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.201 123 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.201 123 G C -0.615 174.283 174.900 -0.003 0.000 1.926 123 G CA 0.050 45.149 45.100 -0.003 0.000 0.872 123 G HN 0.104 8.392 8.290 -0.003 0.000 0.581 124 N N 1.925 120.623 118.700 -0.003 0.000 2.469 124 N HA 0.079 4.817 4.740 -0.004 0.000 0.253 124 N C -1.019 174.489 175.510 -0.003 0.000 0.970 124 N CA 0.230 53.278 53.050 -0.003 0.000 0.940 124 N CB -0.006 38.480 38.487 -0.003 0.000 1.128 124 N HN -0.030 8.349 8.380 -0.003 0.000 0.503 125 N N 4.856 123.554 118.700 -0.003 0.000 2.898 125 N HA -0.006 4.732 4.740 -0.003 0.000 0.203 125 N C -1.753 173.755 175.510 -0.004 0.000 1.276 125 N CA 0.634 53.682 53.050 -0.003 0.000 1.743 125 N CB 0.792 39.277 38.487 -0.003 0.000 1.505 125 N HN 0.348 8.725 8.380 -0.004 0.000 0.636 126 S N 1.127 116.824 115.700 -0.004 0.000 2.640 126 S HA 0.285 4.752 4.470 -0.005 0.000 0.320 126 S C -0.596 174.002 174.600 -0.005 0.000 1.097 126 S CA 0.018 58.215 58.200 -0.005 0.000 1.092 126 S CB 0.688 63.884 63.200 -0.006 0.000 0.988 126 S HN 0.132 8.440 8.310 -0.004 0.000 0.470 127 Q N 3.344 123.142 119.800 -0.004 0.000 2.297 127 Q HA 0.474 4.812 4.340 -0.003 0.000 0.269 127 Q C -0.973 175.025 176.000 -0.004 0.000 1.051 127 Q CA -0.406 55.395 55.803 -0.003 0.000 0.869 127 Q CB 1.802 30.539 28.738 -0.002 0.000 1.346 127 Q HN 0.416 8.683 8.270 -0.004 0.000 0.457 128 V N 1.394 121.306 119.914 -0.003 0.000 3.023 128 V HA 0.269 4.386 4.120 -0.004 0.000 0.294 128 V C -1.945 174.148 176.094 -0.002 0.000 1.324 128 V CA -0.503 61.795 62.300 -0.004 0.000 0.979 128 V CB 1.782 33.601 31.823 -0.008 0.000 1.093 128 V HN 0.128 8.317 8.190 -0.002 0.000 0.434 129 S N 6.426 122.125 115.700 -0.001 0.000 2.737 129 S HA 0.300 4.771 4.470 0.001 0.000 0.269 129 S C -0.719 173.882 174.600 0.003 0.000 1.150 129 S CA 0.032 58.234 58.200 0.003 0.000 1.077 129 S CB 0.361 63.567 63.200 0.010 0.000 1.075 129 S HN -0.049 8.260 8.310 -0.001 0.000 0.476 130 Q N 5.355 125.152 119.800 -0.006 0.000 2.396 130 Q HA 0.158 4.493 4.340 -0.007 0.000 0.221 130 Q C -1.105 174.896 176.000 0.003 0.000 1.025 130 Q CA -0.412 55.384 55.803 -0.012 0.000 0.946 130 Q CB 0.697 29.414 28.738 -0.036 0.000 1.224 130 Q HN 0.383 8.647 8.270 -0.011 0.000 0.539 131 N N 0.055 118.758 118.700 0.006 0.000 2.495 131 N HA -0.054 4.728 4.740 0.071 0.000 0.294 131 N C -0.839 174.697 175.510 0.044 0.000 1.276 131 N CA -0.323 52.755 53.050 0.046 0.000 0.973 131 N CB 0.651 39.167 38.487 0.049 0.000 1.143 131 N HN 0.249 8.626 8.380 -0.005 0.000 0.589 132 Y N 0.000 120.302 120.300 0.003 0.000 2.660 132 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 132 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 132 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 132 Y HN 0.000 8.397 8.280 0.196 0.000 0.758