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 2hmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMGARASVLS GGELDKWEKI RLRPGGKKQY KLKHIVWASR ELERFAVNPG DATA SEQUENCE LLETSEGCRQ ILGQLQPSLQ TGSEELRSLY NTIAVLYCVH QRIDVKDTKE DATA SEQUENCE ALDKIEEEQN KSKKKAQQAA ADTGNNSQVS QNY 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 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 1 H C 0.000 175.319 175.328 -0.015 0.000 0.993 1 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 1 H CB 0.000 29.755 29.762 -0.011 0.000 1.292 2 M N 1.252 120.675 119.600 -0.294 0.000 2.528 2 M HA 0.452 4.872 4.480 -0.100 0.000 0.321 2 M C -1.087 175.130 176.300 -0.139 0.000 1.153 2 M CA 0.208 55.382 55.300 -0.211 0.000 0.951 2 M CB 1.464 33.887 32.600 -0.295 0.000 1.705 2 M HN -0.256 7.725 8.290 -0.514 0.000 0.451 3 G N 0.293 109.039 108.800 -0.091 0.000 2.026 3 G HA2 -0.080 3.836 3.960 -0.073 0.000 0.208 3 G HA3 -0.080 3.839 3.960 -0.068 0.000 0.208 3 G C -2.173 172.692 174.900 -0.058 0.000 1.640 3 G CA 0.277 45.334 45.100 -0.072 0.000 0.946 3 G HN 0.002 8.246 8.290 -0.077 0.000 0.709 4 A N 2.599 125.384 122.820 -0.058 0.000 2.031 4 A HA 0.127 4.410 4.320 -0.062 0.000 0.159 4 A C -1.717 175.832 177.584 -0.059 0.000 2.021 4 A CA 0.344 52.346 52.037 -0.058 0.000 1.557 4 A CB 1.068 20.036 19.000 -0.054 0.000 1.617 4 A HN 0.098 8.213 8.150 -0.059 0.000 0.297 5 R N -1.695 118.774 120.500 -0.052 0.000 2.022 5 R HA -0.290 4.024 4.340 -0.043 0.000 0.372 5 R C -0.254 176.019 176.300 -0.045 0.000 1.161 5 R CA -0.133 55.938 56.100 -0.048 0.000 0.928 5 R CB -1.290 28.980 30.300 -0.050 0.000 2.817 5 R HN 0.105 8.344 8.270 -0.052 0.000 0.489 6 A N 1.891 124.688 122.820 -0.038 0.000 1.888 6 A HA -0.379 3.924 4.320 -0.028 0.000 0.344 6 A C -0.315 177.243 177.584 -0.042 0.000 1.767 6 A CA 1.624 53.640 52.037 -0.035 0.000 1.063 6 A CB -0.828 18.153 19.000 -0.032 0.000 1.470 6 A HN 0.404 8.533 8.150 -0.036 0.000 0.706 7 S N -2.856 112.812 115.700 -0.053 0.000 2.843 7 S HA 0.078 4.507 4.470 -0.068 0.000 0.301 7 S C 0.753 175.303 174.600 -0.084 0.000 1.206 7 S CA -1.089 57.068 58.200 -0.071 0.000 0.875 7 S CB 1.111 64.264 63.200 -0.078 0.000 1.248 7 S HN -0.371 7.913 8.310 -0.051 -0.005 0.555 8 V N 0.564 120.410 119.914 -0.112 0.000 2.223 8 V HA -0.153 3.916 4.120 -0.087 0.000 0.244 8 V C 0.923 176.983 176.094 -0.055 0.000 1.045 8 V CA 2.113 64.353 62.300 -0.101 0.000 1.000 8 V CB 0.181 31.904 31.823 -0.167 0.000 0.635 8 V HN 0.274 8.380 8.190 -0.140 0.000 0.445 9 L N -5.584 115.589 121.223 -0.082 0.000 2.600 9 L HA -0.046 4.342 4.340 0.079 0.000 0.221 9 L C -0.364 176.499 176.870 -0.012 0.000 1.197 9 L CA 0.061 54.889 54.840 -0.020 0.000 0.838 9 L CB 0.920 42.933 42.059 -0.076 0.000 1.474 9 L HN -0.402 7.733 8.230 -0.158 0.000 0.514 10 S N -2.226 113.481 115.700 0.012 0.000 2.690 10 S HA 0.087 4.553 4.470 -0.008 0.000 0.285 10 S C 1.766 176.373 174.600 0.011 0.000 1.135 10 S CA -0.854 57.350 58.200 0.006 0.000 1.020 10 S CB 2.088 65.296 63.200 0.013 0.000 1.159 10 S HN -0.243 8.088 8.310 0.035 0.000 0.534 11 G N 0.368 109.175 108.800 0.011 0.000 2.433 11 G HA2 -0.287 3.682 3.960 0.016 0.000 0.216 11 G HA3 -0.287 3.681 3.960 0.013 0.000 0.216 11 G C 1.242 176.160 174.900 0.031 0.000 1.186 11 G CA 1.899 47.009 45.100 0.017 0.000 0.779 11 G HN 0.400 8.694 8.290 0.006 0.000 0.543 12 G N 1.698 110.517 108.800 0.031 0.000 2.433 12 G HA2 -0.321 3.660 3.960 0.035 0.000 0.216 12 G HA3 -0.321 3.659 3.960 0.034 0.000 0.216 12 G C 1.572 176.508 174.900 0.060 0.000 1.186 12 G CA 1.540 46.663 45.100 0.038 0.000 0.779 12 G HN -0.225 8.079 8.290 0.023 0.000 0.543 13 E N 1.481 121.722 120.200 0.068 0.000 2.268 13 E HA -0.267 4.145 4.350 0.104 0.000 0.195 13 E C 2.551 179.249 176.600 0.163 0.000 0.995 13 E CA 1.950 58.412 56.400 0.103 0.000 0.836 13 E CB -0.335 29.420 29.700 0.093 0.000 0.763 13 E HN -0.582 7.810 8.360 0.054 0.000 0.491 14 L N 0.660 121.954 121.223 0.119 0.000 1.961 14 L HA -0.338 4.138 4.340 0.226 0.000 0.210 14 L C 1.316 178.291 176.870 0.175 0.000 1.072 14 L CA 3.058 57.992 54.840 0.157 0.000 0.749 14 L CB -0.733 41.370 42.059 0.073 0.000 0.889 14 L HN -0.255 7.987 8.230 0.074 0.033 0.432 15 D N -2.910 117.551 120.400 0.101 0.000 2.309 15 D HA -0.280 4.401 4.640 0.069 0.000 0.212 15 D C 1.836 178.172 176.300 0.060 0.000 0.968 15 D CA 2.456 56.498 54.000 0.070 0.000 0.882 15 D CB 0.071 40.897 40.800 0.044 0.000 0.918 15 D HN -0.498 7.855 8.370 0.079 0.065 0.503 16 K N -1.488 118.959 120.400 0.080 0.000 2.211 16 K HA -0.012 4.315 4.320 0.011 0.000 0.201 16 K C 1.082 177.708 176.600 0.043 0.000 1.052 16 K CA 0.530 56.846 56.287 0.048 0.000 0.973 16 K CB 0.525 33.054 32.500 0.050 0.000 0.766 16 K HN -0.384 7.883 8.250 0.107 0.048 0.466 17 W N 0.267 121.555 121.300 -0.020 0.000 2.699 17 W HA -0.217 4.437 4.660 -0.010 0.000 0.249 17 W C 0.079 176.591 176.519 -0.012 0.000 1.280 17 W CA 1.739 59.077 57.345 -0.012 0.000 1.345 17 W CB 0.373 29.828 29.460 -0.008 0.000 1.128 17 W HN -0.054 8.087 8.180 0.284 0.209 0.642 18 E N -1.166 119.065 120.200 0.052 0.000 2.349 18 E HA -0.014 4.385 4.350 0.082 0.000 0.201 18 E C -1.457 175.111 176.600 -0.053 0.000 1.087 18 E CA -0.625 55.797 56.400 0.037 0.000 1.128 18 E CB -0.835 28.908 29.700 0.072 0.000 1.188 18 E HN -0.335 7.936 8.360 0.106 0.153 0.445 19 K N -2.100 118.216 120.400 -0.141 0.000 2.517 19 K HA 0.075 4.438 4.320 -0.118 -0.114 0.256 19 K C -1.903 174.558 176.600 -0.232 0.000 1.588 19 K CA -0.015 56.187 56.287 -0.142 0.000 0.828 19 K CB -0.191 32.258 32.500 -0.084 0.000 1.398 19 K HN -0.716 7.289 8.250 -0.226 0.110 0.448 20 I N 2.217 122.567 120.570 -0.368 0.000 2.291 20 I HA -0.021 4.028 4.170 -0.430 -0.136 0.290 20 I C -0.215 175.550 176.117 -0.588 0.000 1.050 20 I CA -0.552 60.408 61.300 -0.567 0.000 1.245 20 I CB 0.912 38.376 38.000 -0.892 0.000 1.405 20 I HN 0.054 8.016 8.210 -0.316 0.059 0.478 21 R N 8.597 128.877 120.500 -0.367 0.000 2.484 21 R HA -0.142 4.266 4.340 -0.122 -0.141 0.293 21 R C 0.036 176.159 176.300 -0.293 0.000 1.023 21 R CA 1.015 56.977 56.100 -0.229 0.000 1.037 21 R CB 0.511 30.723 30.300 -0.145 0.000 0.951 21 R HN 0.956 8.937 8.270 -0.316 0.099 0.418 22 L N 3.786 124.957 121.223 -0.086 0.000 1.976 22 L HA -0.116 4.268 4.340 0.072 0.000 0.209 22 L C 0.688 177.554 176.870 -0.006 0.000 1.071 22 L CA 2.851 57.735 54.840 0.072 0.000 0.746 22 L CB 0.196 42.407 42.059 0.254 0.000 0.890 22 L HN -0.100 8.139 8.230 0.015 0.000 0.432 23 R N -7.693 112.801 120.500 -0.010 0.000 2.686 23 R HA 0.497 4.829 4.340 -0.014 0.000 0.283 23 R C -2.532 173.751 176.300 -0.029 0.000 0.978 23 R CA -3.717 52.375 56.100 -0.012 0.000 0.897 23 R CB 0.735 31.037 30.300 0.004 0.000 1.192 23 R HN -0.646 7.621 8.270 -0.004 0.000 0.457 24 P HA -0.213 4.184 4.420 -0.039 0.000 0.248 24 P C -0.459 176.827 177.300 -0.023 0.000 1.550 24 P CA 0.848 63.930 63.100 -0.030 0.000 1.252 24 P CB -2.030 29.654 31.700 -0.026 0.000 1.869 25 G N 2.824 111.610 108.800 -0.024 0.000 2.143 25 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.175 25 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.175 25 G C -0.000 174.891 174.900 -0.014 0.000 1.004 25 G CA -0.437 44.652 45.100 -0.018 0.000 0.671 25 G HN 0.197 8.448 8.290 -0.030 0.021 0.512 26 G N -1.208 107.584 108.800 -0.012 0.000 2.813 26 G HA2 -0.027 3.928 3.960 -0.008 0.000 0.209 26 G HA3 -0.027 3.930 3.960 -0.004 0.000 0.209 26 G C 0.127 175.024 174.900 -0.005 0.000 1.150 26 G CA -0.373 44.722 45.100 -0.007 0.000 0.785 26 G HN -0.145 8.023 8.290 -0.016 0.112 0.535 27 K N -2.311 118.084 120.400 -0.008 0.000 6.888 27 K HA -0.473 3.840 4.320 -0.013 0.000 0.474 27 K C -0.156 176.446 176.600 0.003 0.000 0.356 27 K CA 2.146 58.430 56.287 -0.006 0.000 1.962 27 K CB -1.047 31.451 32.500 -0.003 0.000 0.628 27 K HN -0.201 8.019 8.250 -0.014 0.022 0.782 28 K N 0.712 121.122 120.400 0.017 0.000 2.380 28 K HA -0.138 4.208 4.320 0.043 0.000 0.267 28 K C -1.085 175.559 176.600 0.073 0.000 0.990 28 K CA 1.028 57.342 56.287 0.044 0.000 0.946 28 K CB 0.607 33.133 32.500 0.043 0.000 0.937 28 K HN -0.344 7.811 8.250 0.011 0.102 0.491 29 Q N -0.904 118.966 119.800 0.117 0.000 2.394 29 Q HA 0.177 4.548 4.340 0.052 0.000 0.273 29 Q C -0.972 175.179 176.000 0.252 0.000 1.089 29 Q CA -1.423 54.441 55.803 0.101 0.000 0.812 29 Q CB 1.859 30.601 28.738 0.007 0.000 1.353 29 Q HN 0.077 8.422 8.270 0.125 0.000 0.438 30 Y N 1.105 121.356 120.300 -0.083 0.000 2.597 30 Y HA -0.158 4.411 4.550 0.033 0.000 0.336 30 Y C 0.643 176.237 175.900 -0.510 0.000 1.216 30 Y CA 0.569 58.520 58.100 -0.247 0.000 1.463 30 Y CB 0.558 38.778 38.460 -0.400 0.000 1.303 30 Y HN 0.508 8.730 8.280 0.136 0.140 0.576 31 K N 1.474 121.360 120.400 -0.858 0.000 2.439 31 K HA 0.275 4.550 4.320 -0.076 0.000 0.260 31 K C 0.000 176.659 176.600 0.097 0.000 1.032 31 K CA -2.892 53.191 56.287 -0.339 0.000 0.882 31 K CB 3.090 35.412 32.500 -0.296 0.000 1.420 31 K HN -0.215 6.501 8.250 -2.557 0.000 0.455 32 L N 1.586 122.965 121.223 0.261 0.000 2.265 32 L HA -0.120 4.283 4.340 0.105 0.000 0.215 32 L C 1.619 178.564 176.870 0.126 0.000 1.117 32 L CA 2.792 57.735 54.840 0.172 0.000 0.782 32 L CB -0.366 41.736 42.059 0.071 0.000 0.914 32 L HN 0.558 8.925 8.230 0.229 0.000 0.441 33 K N -1.247 119.240 120.400 0.145 0.000 2.209 33 K HA -0.298 4.129 4.320 0.179 0.000 0.204 33 K C 1.908 178.750 176.600 0.403 0.000 1.048 33 K CA 2.626 59.061 56.287 0.246 0.000 0.940 33 K CB -0.527 32.147 32.500 0.290 0.000 0.729 33 K HN 0.537 8.813 8.250 0.087 0.026 0.451 34 H N -1.861 117.330 119.070 0.202 0.000 2.520 34 H HA -0.024 4.634 4.556 0.170 0.000 0.279 34 H C 2.478 177.993 175.328 0.311 0.000 0.990 34 H CA 1.054 57.207 56.048 0.175 0.000 1.288 34 H CB 0.797 30.521 29.762 -0.064 0.000 1.446 34 H HN -0.024 8.213 8.280 0.161 0.140 0.538 35 I N 1.474 122.296 120.570 0.420 0.000 2.179 35 I HA -0.526 3.792 4.170 0.247 0.000 0.242 35 I C 0.980 177.130 176.117 0.055 0.000 1.088 35 I CA 4.041 65.415 61.300 0.122 0.000 1.357 35 I CB 0.084 37.734 38.000 -0.583 0.000 1.051 35 I HN -0.282 8.148 8.210 0.484 0.070 0.409 36 V N -0.010 119.949 119.914 0.075 0.000 2.490 36 V HA -0.351 3.746 4.120 -0.038 0.000 0.250 36 V C 2.278 178.411 176.094 0.066 0.000 1.061 36 V CA 2.639 64.962 62.300 0.038 0.000 1.064 36 V CB -1.073 30.782 31.823 0.053 0.000 0.670 36 V HN 0.292 8.354 8.190 0.147 0.215 0.461 37 W N 0.767 122.083 121.300 0.026 0.000 2.332 37 W HA -0.463 4.208 4.660 0.019 0.000 0.321 37 W C 1.007 177.531 176.519 0.008 0.000 1.219 37 W CA 4.932 62.289 57.345 0.020 0.000 1.277 37 W CB -0.547 28.924 29.460 0.018 0.000 1.161 37 W HN -0.279 8.127 8.180 0.370 -0.004 0.476 38 A N -1.213 121.622 122.820 0.025 0.000 1.841 38 A HA -0.500 3.360 4.320 -0.767 0.000 0.216 38 A C 1.778 179.167 177.584 -0.325 0.000 1.199 38 A CA 3.235 55.144 52.037 -0.215 0.000 0.621 38 A CB -0.935 18.184 19.000 0.199 0.000 0.835 38 A HN 0.006 8.190 8.150 0.296 0.144 0.445 39 S N -2.560 113.038 115.700 -0.169 0.000 2.469 39 S HA -0.306 4.084 4.470 -0.134 0.000 0.238 39 S C 2.322 176.819 174.600 -0.172 0.000 0.998 39 S CA 2.891 61.000 58.200 -0.151 0.000 0.957 39 S CB -0.544 62.583 63.200 -0.122 0.000 0.764 39 S HN 0.212 8.365 8.310 -0.099 0.098 0.514 40 R N 3.088 123.444 120.500 -0.239 0.000 2.078 40 R HA -0.230 4.019 4.340 -0.152 0.000 0.224 40 R C 2.330 178.450 176.300 -0.299 0.000 1.149 40 R CA 3.049 58.998 56.100 -0.252 0.000 0.916 40 R CB -0.503 29.625 30.300 -0.287 0.000 0.821 40 R HN -0.314 7.691 8.270 -0.270 0.103 0.434 41 E N -0.414 119.437 120.200 -0.582 0.000 2.204 41 E HA -0.269 3.948 4.350 -0.220 0.000 0.195 41 E C 2.697 179.164 176.600 -0.222 0.000 0.990 41 E CA 2.940 59.059 56.400 -0.468 0.000 0.821 41 E CB -0.306 28.787 29.700 -1.012 0.000 0.750 41 E HN -0.069 7.623 8.360 -0.921 0.116 0.477 42 L N -0.324 120.723 121.223 -0.293 0.000 1.937 42 L HA -0.337 3.889 4.340 -0.191 0.000 0.213 42 L C 1.134 178.009 176.870 0.008 0.000 1.077 42 L CA 4.060 58.813 54.840 -0.145 0.000 0.758 42 L CB -0.036 41.942 42.059 -0.136 0.000 0.888 42 L HN 0.512 8.381 8.230 -0.357 0.147 0.433 43 E N -2.305 117.873 120.200 -0.036 0.000 2.267 43 E HA -0.363 3.978 4.350 0.007 0.014 0.197 43 E C 2.973 179.584 176.600 0.019 0.000 0.998 43 E CA 2.812 59.207 56.400 -0.007 0.000 0.830 43 E CB -0.315 29.363 29.700 -0.037 0.000 0.751 43 E HN -0.537 7.771 8.360 -0.087 0.000 0.491 44 R N -3.408 117.109 120.500 0.028 0.000 2.308 44 R HA -0.044 4.303 4.340 0.012 0.000 0.202 44 R C 1.352 177.702 176.300 0.084 0.000 0.898 44 R CA 0.143 56.264 56.100 0.033 0.000 1.046 44 R CB -0.018 30.282 30.300 0.000 0.000 1.026 44 R HN -0.041 8.204 8.270 -0.009 0.020 0.512 45 F N -0.007 119.901 119.950 -0.070 0.000 2.031 45 F HA -0.280 4.227 4.527 -0.034 0.000 0.295 45 F C 0.616 176.401 175.800 -0.024 0.000 1.133 45 F CA 2.636 60.611 58.000 -0.041 0.000 1.188 45 F CB 0.746 39.726 39.000 -0.034 0.000 0.974 45 F HN -0.454 7.810 8.300 0.283 0.205 0.473 46 A N -7.861 115.053 122.820 0.158 0.000 2.374 46 A HA 0.018 4.359 4.320 0.035 0.000 0.212 46 A C -1.900 175.726 177.584 0.069 0.000 1.747 46 A CA 0.130 52.217 52.037 0.083 0.000 1.235 46 A CB 0.709 19.769 19.000 0.100 0.000 0.997 46 A HN -0.347 7.937 8.150 0.223 0.000 0.456 47 V N -0.820 119.134 119.914 0.066 0.000 3.158 47 V HA 0.310 4.455 4.120 0.042 0.000 0.315 47 V C -2.079 174.025 176.094 0.017 0.000 1.148 47 V CA -1.953 60.373 62.300 0.043 0.000 1.042 47 V CB 3.041 34.891 31.823 0.044 0.000 1.101 47 V HN -0.583 7.557 8.190 0.079 0.098 0.448 48 N N -0.462 118.241 118.700 0.004 0.000 2.321 48 N HA 0.332 5.065 4.740 -0.011 0.000 0.299 48 N C -1.274 174.220 175.510 -0.025 0.000 1.048 48 N CA -3.495 49.548 53.050 -0.011 0.000 0.836 48 N CB 1.941 40.421 38.487 -0.012 0.000 1.269 48 N HN -0.159 8.225 8.380 0.008 0.000 0.486 49 P HA -0.010 4.379 4.420 -0.052 0.000 0.214 49 P C 0.989 178.252 177.300 -0.061 0.000 1.162 49 P CA 2.064 65.134 63.100 -0.051 0.000 0.874 49 P CB 0.531 32.199 31.700 -0.053 0.000 0.784 50 G N -2.105 106.656 108.800 -0.064 0.000 2.443 50 G HA2 -0.208 3.694 3.960 -0.096 0.000 0.219 50 G HA3 -0.208 3.706 3.960 -0.076 0.000 0.219 50 G C 1.339 176.185 174.900 -0.090 0.000 1.131 50 G CA 1.278 46.329 45.100 -0.082 0.000 0.775 50 G HN -0.218 8.049 8.290 -0.057 -0.011 0.547 51 L N 0.837 122.022 121.223 -0.063 0.000 2.187 51 L HA -0.213 4.091 4.340 -0.060 0.000 0.213 51 L C 0.769 177.605 176.870 -0.057 0.000 1.100 51 L CA 2.019 56.828 54.840 -0.053 0.000 0.765 51 L CB 0.303 42.346 42.059 -0.026 0.000 0.904 51 L HN -0.248 8.108 8.230 -0.051 -0.157 0.437 52 L N -6.560 114.631 121.223 -0.054 0.000 2.616 52 L HA 0.302 4.638 4.340 -0.006 0.000 0.229 52 L C 0.917 177.775 176.870 -0.019 0.000 1.110 52 L CA 0.992 55.819 54.840 -0.021 0.000 0.884 52 L CB -1.286 40.770 42.059 -0.006 0.000 1.115 52 L HN -0.837 7.265 8.230 -0.047 0.100 0.481 53 E N 1.489 121.608 120.200 -0.135 0.000 2.085 53 E HA -0.232 3.975 4.350 -0.238 0.000 0.194 53 E C 0.406 176.490 176.600 -0.861 0.000 0.994 53 E CA 2.218 58.408 56.400 -0.350 0.000 0.801 53 E CB -0.057 29.496 29.700 -0.245 0.000 0.743 53 E HN -0.568 7.573 8.360 -0.120 0.147 0.453 54 T N -3.639 110.644 114.554 -0.452 0.000 2.837 54 T HA 0.162 4.195 4.350 -0.529 0.000 0.285 54 T C 0.949 175.453 174.700 -0.326 0.000 0.984 54 T CA -1.210 60.648 62.100 -0.403 0.000 1.049 54 T CB 1.525 70.265 68.868 -0.214 0.000 0.947 54 T HN -0.490 7.586 8.240 -0.274 0.000 0.472 55 S N 6.278 121.755 115.700 -0.370 0.000 2.440 55 S HA -0.434 3.522 4.470 -0.857 0.000 0.240 55 S C 1.241 175.756 174.600 -0.141 0.000 1.014 55 S CA 4.529 62.427 58.200 -0.504 0.000 0.980 55 S CB -0.218 62.672 63.200 -0.517 0.000 0.775 55 S HN 0.610 8.700 8.310 -0.368 0.000 0.499 56 E N 1.305 121.463 120.200 -0.069 0.000 2.047 56 E HA -0.304 4.091 4.350 0.075 0.000 0.191 56 E C 1.735 178.365 176.600 0.049 0.000 0.987 56 E CA 3.519 59.931 56.400 0.020 0.000 0.799 56 E CB -0.465 29.228 29.700 -0.012 0.000 0.752 56 E HN -0.045 8.201 8.360 -0.123 0.040 0.449 57 G N -2.186 106.615 108.800 0.003 0.000 2.394 57 G HA2 -0.266 3.716 3.960 0.036 0.000 0.214 57 G HA3 -0.266 3.796 3.960 -0.006 -0.105 0.214 57 G C 0.796 175.746 174.900 0.082 0.000 1.176 57 G CA 1.718 46.833 45.100 0.025 0.000 0.786 57 G HN -0.440 7.760 8.290 -0.050 0.061 0.533 58 C N 2.961 122.312 119.300 0.085 0.000 2.419 58 C HA -0.227 4.327 4.460 0.158 0.000 0.283 58 C C 1.668 176.916 174.990 0.431 0.000 1.373 58 C CA 2.547 61.687 59.018 0.203 0.000 1.781 58 C CB -2.063 25.761 27.740 0.140 0.000 1.886 58 C HN 0.598 8.717 8.230 -0.006 0.108 0.520 59 R N -0.396 120.388 120.500 0.472 0.000 2.062 59 R HA -0.293 4.206 4.340 0.266 0.000 0.226 59 R C 2.105 178.505 176.300 0.167 0.000 1.125 59 R CA 3.780 60.101 56.100 0.369 0.000 0.966 59 R CB -0.126 30.389 30.300 0.359 0.000 0.861 59 R HN 0.812 9.223 8.270 0.412 0.107 0.433 60 Q N 0.193 120.075 119.800 0.137 0.000 2.291 60 Q HA -0.252 4.136 4.340 0.080 0.000 0.206 60 Q C 2.270 178.323 176.000 0.089 0.000 0.976 60 Q CA 3.025 58.883 55.803 0.090 0.000 0.875 60 Q CB -0.310 28.468 28.738 0.067 0.000 0.927 60 Q HN -0.291 7.910 8.270 0.145 0.156 0.450 61 I N 0.408 121.042 120.570 0.106 0.000 2.260 61 I HA -0.229 3.996 4.170 0.092 0.000 0.237 61 I C 1.851 178.041 176.117 0.120 0.000 1.075 61 I CA 1.508 62.869 61.300 0.102 0.000 1.376 61 I CB -0.658 37.394 38.000 0.086 0.000 1.107 61 I HN 0.587 8.752 8.210 0.122 0.119 0.420 62 L N -1.115 120.184 121.223 0.127 0.000 2.353 62 L HA -0.296 4.156 4.340 0.187 0.000 0.220 62 L C 1.639 178.597 176.870 0.147 0.000 1.133 62 L CA 2.303 57.220 54.840 0.128 0.000 0.798 62 L CB -0.790 41.277 42.059 0.013 0.000 0.922 62 L HN 0.865 9.066 8.230 0.150 0.120 0.445 63 G N -2.047 106.812 108.800 0.098 0.000 2.425 63 G HA2 -0.258 3.742 3.960 0.067 0.000 0.213 63 G HA3 -0.258 3.738 3.960 0.061 0.000 0.213 63 G C 0.782 175.730 174.900 0.081 0.000 1.201 63 G CA 1.400 46.546 45.100 0.076 0.000 0.799 63 G HN -0.336 7.873 8.290 0.095 0.138 0.534 64 Q N -0.096 119.754 119.800 0.083 0.000 2.364 64 Q HA -0.214 4.165 4.340 0.064 0.000 0.209 64 Q C 1.590 177.644 176.000 0.090 0.000 0.977 64 Q CA 2.286 58.137 55.803 0.079 0.000 0.885 64 Q CB 0.223 29.009 28.738 0.080 0.000 0.941 64 Q HN -0.523 7.798 8.270 0.084 0.000 0.464 65 L N -1.682 119.611 121.223 0.117 0.000 2.425 65 L HA 0.016 4.421 4.340 0.109 0.000 0.215 65 L C 0.743 177.667 176.870 0.091 0.000 1.065 65 L CA 1.749 56.670 54.840 0.136 0.000 0.842 65 L CB 0.808 42.982 42.059 0.191 0.000 1.033 65 L HN 0.400 8.645 8.230 0.134 0.065 0.474 66 Q N -0.500 119.353 119.800 0.089 0.000 2.020 66 Q HA -0.196 3.879 4.340 -0.442 0.000 0.202 66 Q C -0.045 175.892 176.000 -0.105 0.000 0.982 66 Q CA 5.835 61.568 55.803 -0.117 0.000 0.838 66 Q CB -2.091 26.631 28.738 -0.027 0.000 0.899 66 Q HN -0.394 7.990 8.270 0.190 0.000 0.423 67 P HA -0.189 4.295 4.420 -0.022 -0.078 0.215 67 P C 1.374 178.676 177.300 0.002 0.000 1.163 67 P CA 2.876 65.970 63.100 -0.009 0.000 0.894 67 P CB -0.527 31.181 31.700 0.014 0.000 0.791 68 S N -2.845 112.874 115.700 0.031 0.000 2.603 68 S HA -0.161 4.347 4.470 0.063 0.000 0.229 68 S C 1.578 176.217 174.600 0.064 0.000 0.972 68 S CA 2.520 60.759 58.200 0.066 0.000 0.935 68 S CB -0.716 62.550 63.200 0.110 0.000 0.769 68 S HN -0.560 7.672 8.310 0.038 0.101 0.536 69 L N 0.866 122.091 121.223 0.004 0.000 2.131 69 L HA -0.211 4.142 4.340 0.023 0.000 0.206 69 L C 2.168 179.038 176.870 0.000 0.000 1.087 69 L CA 2.758 57.587 54.840 -0.017 0.000 0.767 69 L CB -0.446 41.533 42.059 -0.132 0.000 0.917 69 L HN 0.390 8.432 8.230 -0.029 0.171 0.441 70 Q N -1.796 117.997 119.800 -0.011 0.000 2.364 70 Q HA -0.225 4.114 4.340 -0.003 0.000 0.209 70 Q C 0.761 176.776 176.000 0.026 0.000 0.977 70 Q CA 2.633 58.437 55.803 0.001 0.000 0.885 70 Q CB -0.331 28.402 28.738 -0.008 0.000 0.941 70 Q HN -0.226 8.028 8.270 -0.027 0.000 0.464 71 T N -5.564 109.019 114.554 0.047 0.000 2.971 71 T HA 0.096 4.474 4.350 0.046 0.000 0.252 71 T C -0.328 174.432 174.700 0.101 0.000 1.022 71 T CA 0.011 62.148 62.100 0.062 0.000 0.980 71 T CB 1.281 70.185 68.868 0.059 0.000 1.044 71 T HN -0.797 7.362 8.240 0.048 0.109 0.501 72 G N 2.347 111.232 108.800 0.142 0.000 2.726 72 G HA2 0.154 4.296 3.960 0.303 0.000 0.221 72 G HA3 0.154 4.338 3.960 0.318 -0.033 0.221 72 G C -1.427 173.612 174.900 0.231 0.000 1.327 72 G CA -0.328 44.931 45.100 0.265 0.000 0.884 72 G HN 0.064 8.298 8.290 0.110 0.122 0.581 73 S N -2.818 112.986 115.700 0.174 0.000 2.622 73 S HA 0.161 4.699 4.470 0.114 0.000 0.275 73 S C -0.454 174.207 174.600 0.101 0.000 1.112 73 S CA -0.413 57.873 58.200 0.144 0.000 0.837 73 S CB 1.120 64.441 63.200 0.202 0.000 1.082 73 S HN -0.754 7.633 8.310 0.130 0.000 0.456 74 E N 0.533 120.782 120.200 0.082 0.000 2.333 74 E HA -0.290 4.092 4.350 0.055 0.000 0.198 74 E C 0.655 177.309 176.600 0.091 0.000 1.007 74 E CA 2.974 59.414 56.400 0.067 0.000 0.845 74 E CB -0.231 29.498 29.700 0.047 0.000 0.766 74 E HN 0.482 8.889 8.360 0.079 0.000 0.507 75 E N -2.211 118.069 120.200 0.132 0.000 2.452 75 E HA -0.063 4.385 4.350 0.163 0.000 0.197 75 E C 1.188 177.932 176.600 0.241 0.000 1.022 75 E CA 1.251 57.773 56.400 0.204 0.000 0.890 75 E CB -1.450 28.396 29.700 0.242 0.000 0.918 75 E HN 0.373 8.793 8.360 0.133 0.020 0.496 76 L N 0.398 121.686 121.223 0.108 0.000 2.217 76 L HA -0.174 4.031 4.340 -0.224 0.000 0.211 76 L C 2.110 179.035 176.870 0.092 0.000 1.107 76 L CA 2.443 57.255 54.840 -0.047 0.000 0.783 76 L CB -0.088 41.913 42.059 -0.096 0.000 0.919 76 L HN 0.261 8.367 8.230 0.126 0.200 0.442 77 R N -0.394 120.182 120.500 0.127 0.000 2.115 77 R HA -0.231 4.226 4.340 0.195 0.000 0.226 77 R C 2.126 178.561 176.300 0.226 0.000 1.100 77 R CA 2.597 58.795 56.100 0.162 0.000 0.980 77 R CB -0.787 29.566 30.300 0.088 0.000 0.875 77 R HN -0.201 8.049 8.270 0.112 0.087 0.445 78 S N 0.320 116.135 115.700 0.192 0.000 2.383 78 S HA -0.170 4.606 4.470 0.167 -0.206 0.227 78 S C 2.300 177.109 174.600 0.349 0.000 1.026 78 S CA 3.842 62.158 58.200 0.193 0.000 0.981 78 S CB -0.338 62.861 63.200 -0.002 0.000 0.818 78 S HN -0.364 8.047 8.310 0.169 0.000 0.472 79 L N 1.011 122.465 121.223 0.385 0.000 2.131 79 L HA -0.260 4.235 4.340 0.258 0.000 0.210 79 L C 0.953 177.917 176.870 0.156 0.000 1.092 79 L CA 2.144 57.104 54.840 0.200 0.000 0.759 79 L CB -0.505 41.491 42.059 -0.105 0.000 0.903 79 L HN -0.384 8.006 8.230 0.374 0.065 0.435 80 Y N 0.245 120.594 120.300 0.082 0.000 2.177 80 Y HA -0.427 4.155 4.550 0.053 0.000 0.291 80 Y C 1.221 177.197 175.900 0.127 0.000 1.117 80 Y CA 3.978 62.122 58.100 0.074 0.000 1.114 80 Y CB 0.340 38.828 38.460 0.047 0.000 1.017 80 Y HN 0.101 8.327 8.280 0.297 0.233 0.505 81 N N -1.861 116.959 118.700 0.200 0.000 2.289 81 N HA -0.296 4.448 4.740 0.007 0.000 0.184 81 N C 1.853 177.466 175.510 0.172 0.000 1.016 81 N CA 3.155 56.294 53.050 0.149 0.000 0.872 81 N CB -1.090 37.548 38.487 0.253 0.000 0.973 81 N HN 0.639 9.112 8.380 0.340 0.111 0.433 82 T N 2.082 116.793 114.554 0.260 0.000 3.054 82 T HA -0.008 4.684 4.350 0.569 0.000 0.259 82 T C 1.635 176.550 174.700 0.357 0.000 1.092 82 T CA 2.999 65.346 62.100 0.411 0.000 1.121 82 T CB -0.210 68.861 68.868 0.338 0.000 0.912 82 T HN -0.402 7.991 8.240 0.257 0.001 0.489 83 I N 3.378 124.038 120.570 0.149 0.000 2.286 83 I HA -0.320 3.925 4.170 0.124 0.000 0.245 83 I C 1.456 177.601 176.117 0.045 0.000 1.104 83 I CA 2.285 63.628 61.300 0.071 0.000 1.397 83 I CB -1.079 36.917 38.000 -0.005 0.000 1.072 83 I HN -0.184 7.967 8.210 0.097 0.118 0.417 84 A N -0.878 121.869 122.820 -0.123 0.000 2.066 84 A HA -0.250 4.036 4.320 -0.057 0.000 0.218 84 A C 2.071 179.671 177.584 0.028 0.000 1.157 84 A CA 2.841 54.798 52.037 -0.133 0.000 0.670 84 A CB -0.664 18.103 19.000 -0.389 0.000 0.804 84 A HN 0.786 8.641 8.150 -0.289 0.121 0.453 85 V N 0.614 120.576 119.914 0.079 0.000 2.216 85 V HA -0.429 3.710 4.120 0.032 0.000 0.243 85 V C 1.725 177.943 176.094 0.207 0.000 1.044 85 V CA 4.054 66.422 62.300 0.113 0.000 0.995 85 V CB -0.746 31.100 31.823 0.037 0.000 0.633 85 V HN -0.335 7.796 8.190 0.104 0.122 0.446 86 L N -0.292 121.124 121.223 0.322 0.000 2.261 86 L HA -0.332 4.063 4.340 0.091 0.000 0.216 86 L C 1.560 178.231 176.870 -0.332 0.000 1.114 86 L CA 2.354 57.199 54.840 0.008 0.000 0.777 86 L CB -0.814 41.176 42.059 -0.115 0.000 0.910 86 L HN -0.155 8.264 8.230 0.403 0.054 0.440 87 Y N 0.371 120.637 120.300 -0.057 0.000 2.220 87 Y HA -0.346 4.272 4.550 0.114 0.000 0.291 87 Y C 1.612 177.520 175.900 0.014 0.000 1.129 87 Y CA 3.736 61.848 58.100 0.019 0.000 1.161 87 Y CB -0.376 38.093 38.460 0.015 0.000 0.997 87 Y HN 0.753 9.023 8.280 0.169 0.111 0.522 88 C N -1.150 118.284 119.300 0.223 0.000 2.411 88 C HA -0.450 4.124 4.460 0.190 0.000 0.279 88 C C 1.704 176.744 174.990 0.084 0.000 1.288 88 C CA 4.280 63.386 59.018 0.146 0.000 1.764 88 C CB -1.660 26.123 27.740 0.071 0.000 1.974 88 C HN -0.064 8.062 8.230 0.192 0.220 0.498 89 V N -0.218 119.714 119.914 0.030 0.000 2.331 89 V HA -0.136 4.252 4.120 0.049 -0.238 0.242 89 V C 2.741 178.850 176.094 0.025 0.000 1.034 89 V CA 3.418 65.726 62.300 0.014 0.000 1.027 89 V CB -0.243 31.601 31.823 0.035 0.000 0.667 89 V HN 0.456 8.551 8.190 0.028 0.111 0.457 90 H N -0.846 118.207 119.070 -0.029 0.000 2.421 90 H HA -0.126 4.386 4.556 -0.073 0.000 0.298 90 H C 2.429 177.697 175.328 -0.099 0.000 1.087 90 H CA 1.882 57.863 56.048 -0.111 0.000 1.330 90 H CB -0.447 29.169 29.762 -0.243 0.000 1.388 90 H HN 0.273 8.273 8.280 -0.282 0.110 0.526 91 Q N -1.767 118.065 119.800 0.054 0.000 1.967 91 Q HA -0.214 4.155 4.340 0.048 0.000 0.202 91 Q C 1.132 177.173 176.000 0.068 0.000 0.985 91 Q CA 2.418 58.268 55.803 0.078 0.000 0.839 91 Q CB 0.545 29.395 28.738 0.187 0.000 0.906 91 Q HN -0.151 8.121 8.270 0.060 0.034 0.423 92 R N -5.369 115.172 120.500 0.070 0.000 1.927 92 R HA -0.081 4.286 4.340 0.046 0.000 0.029 92 R C -0.303 176.025 176.300 0.047 0.000 0.821 92 R CA 0.456 56.588 56.100 0.053 0.000 3.429 92 R CB 0.724 31.053 30.300 0.048 0.000 0.847 92 R HN -0.456 7.860 8.270 0.075 0.000 0.568 93 I N 2.670 123.273 120.570 0.055 0.000 2.752 93 I HA -0.199 3.987 4.170 0.028 0.000 0.287 93 I C -1.468 174.666 176.117 0.028 0.000 1.188 93 I CA 1.034 62.357 61.300 0.038 0.000 1.427 93 I CB 0.250 38.277 38.000 0.044 0.000 1.365 93 I HN -0.180 8.074 8.210 0.075 0.000 0.585 94 D N 3.852 124.257 120.400 0.009 0.000 2.350 94 D HA 0.034 4.672 4.640 -0.002 0.000 0.238 94 D C -0.757 175.519 176.300 -0.040 0.000 0.989 94 D CA -1.387 52.607 54.000 -0.009 0.000 0.921 94 D CB 2.596 43.394 40.800 -0.005 0.000 1.297 94 D HN -0.303 8.069 8.370 0.004 0.000 0.490 95 V N -3.436 116.430 119.914 -0.080 0.000 3.156 95 V HA 0.347 4.415 4.120 -0.087 0.000 0.310 95 V C -1.840 174.157 176.094 -0.161 0.000 1.234 95 V CA -2.893 59.337 62.300 -0.116 0.000 1.065 95 V CB 4.374 36.121 31.823 -0.127 0.000 1.088 95 V HN -0.286 7.850 8.190 -0.090 0.000 0.451 96 K N -4.794 115.501 120.400 -0.174 0.000 2.631 96 K HA 0.232 4.441 4.320 -0.185 0.000 0.200 96 K C -1.233 175.234 176.600 -0.222 0.000 1.481 96 K CA 0.126 56.307 56.287 -0.176 0.000 1.087 96 K CB 1.405 33.835 32.500 -0.117 0.000 1.502 96 K HN -0.086 8.060 8.250 -0.173 0.000 0.560 97 D N -2.479 117.793 120.400 -0.213 0.000 2.340 97 D HA 0.742 5.450 4.640 -0.341 -0.273 0.243 97 D C 1.402 177.518 176.300 -0.308 0.000 0.988 97 D CA -2.507 51.336 54.000 -0.262 0.000 0.959 97 D CB 3.281 43.980 40.800 -0.167 0.000 1.226 97 D HN -0.583 7.684 8.370 -0.173 0.000 0.509 98 T N 3.089 117.410 114.554 -0.388 0.000 2.674 98 T HA -0.326 3.820 4.350 -0.340 0.000 0.265 98 T C 2.040 176.669 174.700 -0.118 0.000 1.039 98 T CA 4.156 66.078 62.100 -0.297 0.000 1.150 98 T CB -0.235 68.511 68.868 -0.204 0.000 0.864 98 T HN 0.201 8.176 8.240 -0.441 0.000 0.427 99 K N 1.100 121.454 120.400 -0.077 0.000 2.280 99 K HA -0.242 4.087 4.320 0.014 0.000 0.202 99 K C 2.174 178.753 176.600 -0.035 0.000 1.047 99 K CA 2.595 58.868 56.287 -0.023 0.000 0.942 99 K CB -0.498 31.994 32.500 -0.012 0.000 0.739 99 K HN 0.066 8.522 8.250 -0.104 -0.268 0.457 100 E N -0.772 119.387 120.200 -0.069 0.000 2.072 100 E HA -0.287 4.036 4.350 -0.045 0.000 0.191 100 E C 1.860 178.428 176.600 -0.054 0.000 0.985 100 E CA 3.037 59.400 56.400 -0.063 0.000 0.801 100 E CB -0.021 29.627 29.700 -0.087 0.000 0.750 100 E HN -0.538 7.902 8.360 -0.097 -0.138 0.452 101 A N 0.243 123.018 122.820 -0.074 0.000 1.877 101 A HA -0.214 4.082 4.320 -0.039 0.000 0.216 101 A C 2.347 179.917 177.584 -0.023 0.000 1.186 101 A CA 3.026 55.032 52.037 -0.051 0.000 0.620 101 A CB -0.449 18.508 19.000 -0.072 0.000 0.822 101 A HN -0.332 7.653 8.150 -0.110 0.099 0.443 102 L N -3.797 117.418 121.223 -0.014 0.000 2.549 102 L HA -0.224 4.122 4.340 0.009 0.000 0.229 102 L C 2.339 179.228 176.870 0.031 0.000 1.158 102 L CA 2.285 57.140 54.840 0.025 0.000 0.842 102 L CB -1.126 40.982 42.059 0.081 0.000 0.952 102 L HN 0.564 8.605 8.230 -0.026 0.174 0.452 103 D N 0.731 121.136 120.400 0.007 0.000 2.149 103 D HA -0.169 4.480 4.640 0.015 0.000 0.206 103 D C 1.630 177.932 176.300 0.002 0.000 0.967 103 D CA 3.130 57.133 54.000 0.005 0.000 0.848 103 D CB 0.163 40.960 40.800 -0.004 0.000 0.998 103 D HN -0.115 8.057 8.370 -0.007 0.194 0.474 104 K N -0.448 119.950 120.400 -0.003 0.000 2.103 104 K HA -0.236 4.084 4.320 0.000 0.000 0.207 104 K C 2.619 179.215 176.600 -0.006 0.000 1.048 104 K CA 3.091 59.378 56.287 -0.001 0.000 0.930 104 K CB -0.063 32.439 32.500 0.004 0.000 0.716 104 K HN -0.554 7.691 8.250 -0.009 0.000 0.444 105 I N -4.902 115.662 120.570 -0.011 0.000 3.030 105 I HA -0.025 4.104 4.170 -0.068 0.000 0.270 105 I C 1.831 177.937 176.117 -0.019 0.000 1.211 105 I CA 1.261 62.536 61.300 -0.041 0.000 1.479 105 I CB -0.569 37.396 38.000 -0.059 0.000 1.105 105 I HN 0.643 8.723 8.210 -0.006 0.127 0.447 106 E N 1.850 122.061 120.200 0.019 0.000 2.153 106 E HA -0.312 4.072 4.350 0.058 0.000 0.194 106 E C -0.025 176.580 176.600 0.009 0.000 0.988 106 E CA 2.679 59.099 56.400 0.033 0.000 0.811 106 E CB -0.212 29.511 29.700 0.038 0.000 0.746 106 E HN -0.531 7.639 8.360 0.022 0.203 0.466 107 E N -2.163 118.035 120.200 -0.002 0.000 2.335 107 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 107 E C -1.251 175.339 176.600 -0.015 0.000 1.077 107 E CA -1.209 55.188 56.400 -0.005 0.000 1.010 107 E CB -0.213 29.486 29.700 -0.002 0.000 1.141 107 E HN -0.638 7.579 8.360 -0.002 0.142 0.452 108 E N -2.485 117.696 120.200 -0.032 0.000 3.253 108 E HA -0.484 3.810 4.350 -0.093 0.000 0.284 108 E C -0.655 175.908 176.600 -0.062 0.000 0.958 108 E CA 1.795 58.160 56.400 -0.059 0.000 0.917 108 E CB -0.753 28.927 29.700 -0.034 0.000 1.466 108 E HN -0.325 7.817 8.360 -0.033 0.199 0.455 109 Q N -7.743 112.032 119.800 -0.041 0.000 2.481 109 Q HA -0.349 4.024 4.340 0.002 -0.032 0.258 109 Q C -1.704 174.309 176.000 0.021 0.000 0.961 109 Q CA 2.112 57.910 55.803 -0.010 0.000 1.121 109 Q CB -2.415 26.313 28.738 -0.017 0.000 1.503 109 Q HN 0.389 8.530 8.270 -0.038 0.106 0.544 110 N N -2.599 116.107 118.700 0.010 0.000 2.765 110 N HA 0.143 4.899 4.740 0.026 0.000 0.256 110 N C -0.255 175.261 175.510 0.011 0.000 0.985 110 N CA 0.486 53.547 53.050 0.018 0.000 0.980 110 N CB 2.896 41.397 38.487 0.023 0.000 1.701 110 N HN -0.392 7.930 8.380 -0.002 0.057 0.683 111 K N -1.721 118.682 120.400 0.005 0.000 3.328 111 K HA 0.118 4.676 4.320 0.003 -0.236 0.347 111 K C -1.908 174.693 176.600 0.002 0.000 1.043 111 K CA -0.508 55.781 56.287 0.004 0.000 0.775 111 K CB 1.474 33.978 32.500 0.006 0.000 1.452 111 K HN -0.356 7.895 8.250 0.003 0.000 0.441 112 S N -0.064 115.638 115.700 0.002 0.000 3.030 112 S HA -0.272 4.199 4.470 0.002 0.000 0.855 112 S C -1.669 172.931 174.600 0.001 0.000 0.973 112 S CA 1.119 59.319 58.200 0.002 0.000 1.342 112 S CB 0.360 63.562 63.200 0.002 0.000 0.961 112 S HN 0.262 8.573 8.310 0.002 0.000 0.275 113 K N 3.349 123.749 120.400 0.001 0.000 2.712 113 K HA 0.126 4.447 4.320 0.001 0.000 0.274 113 K C -1.651 174.949 176.600 0.001 0.000 1.025 113 K CA -0.217 56.070 56.287 0.001 0.000 0.904 113 K CB 1.334 33.835 32.500 0.001 0.000 1.392 113 K HN -0.007 8.244 8.250 0.001 0.000 0.392 114 K N 3.267 123.667 120.400 0.001 0.000 2.506 114 K HA 0.085 4.405 4.320 0.001 0.000 0.237 114 K C -0.393 176.207 176.600 0.000 0.000 1.276 114 K CA -0.117 56.170 56.287 0.001 0.000 0.753 114 K CB 1.099 33.600 32.500 0.001 0.000 1.627 114 K HN 0.264 8.515 8.250 0.001 0.000 0.397 115 K N -1.364 119.036 120.400 0.000 0.000 0.966 115 K HA -0.200 4.119 4.320 -0.001 0.000 0.755 115 K C -1.870 174.730 176.600 -0.001 0.000 2.509 115 K CA 0.332 56.619 56.287 -0.000 0.000 1.659 115 K CB 0.032 32.531 32.500 -0.001 0.000 2.774 115 K HN -0.178 8.073 8.250 0.000 0.000 0.188 116 A N 0.115 122.935 122.820 -0.001 0.000 1.805 116 A HA -0.020 4.299 4.320 -0.001 0.000 0.127 116 A C -1.614 175.969 177.584 -0.001 0.000 1.483 116 A CA 0.296 52.332 52.037 -0.001 0.000 2.456 116 A CB 0.609 19.609 19.000 -0.001 0.000 2.518 116 A HN 0.171 8.320 8.150 -0.001 0.000 1.267 117 Q N -1.853 117.946 119.800 -0.001 0.000 1.215 117 Q HA -0.162 4.177 4.340 -0.002 0.000 0.087 117 Q C -0.883 175.117 176.000 -0.002 0.000 1.197 117 Q CA 0.775 56.577 55.803 -0.002 0.000 0.193 117 Q CB -0.162 28.575 28.738 -0.002 0.000 5.285 117 Q HN 0.088 8.357 8.270 -0.001 0.000 0.294 118 Q N -0.268 119.531 119.800 -0.002 0.000 1.596 118 Q HA 0.023 4.362 4.340 -0.002 0.000 0.145 118 Q C -0.999 175.000 176.000 -0.002 0.000 0.451 118 Q CA 0.037 55.839 55.803 -0.002 0.000 0.764 118 Q CB 1.411 30.148 28.738 -0.001 0.000 0.814 118 Q HN 0.357 8.626 8.270 -0.002 0.000 0.190 119 A N -0.694 122.125 122.820 -0.001 0.000 3.277 119 A HA -0.216 4.103 4.320 -0.001 0.000 0.654 119 A C -1.722 175.861 177.584 -0.002 0.000 0.495 119 A CA 0.838 52.874 52.037 -0.002 0.000 0.233 119 A CB -0.201 18.798 19.000 -0.002 0.000 3.774 119 A HN 0.114 8.264 8.150 -0.001 0.000 0.535 120 A N 1.466 124.285 122.820 -0.002 0.000 2.458 120 A HA -0.014 4.305 4.320 -0.002 0.000 0.304 120 A C -1.091 176.492 177.584 -0.002 0.000 1.026 120 A CA 0.310 52.346 52.037 -0.002 0.000 1.021 120 A CB -0.045 18.954 19.000 -0.002 0.000 1.479 120 A HN 0.152 8.301 8.150 -0.002 0.000 0.385 121 A N 2.531 125.350 122.820 -0.002 0.000 2.459 121 A HA -0.158 4.161 4.320 -0.002 0.000 0.685 121 A C -1.981 175.602 177.584 -0.002 0.000 0.157 121 A CA 0.230 52.266 52.037 -0.002 0.000 0.058 121 A CB 0.266 19.265 19.000 -0.002 0.000 3.969 121 A HN 0.099 8.248 8.150 -0.002 0.000 0.548 122 D N -2.082 118.317 120.400 -0.002 0.000 2.349 122 D HA 0.066 4.705 4.640 -0.002 0.000 0.224 122 D C -1.625 174.674 176.300 -0.002 0.000 1.323 122 D CA 0.078 54.077 54.000 -0.002 0.000 0.917 122 D CB -0.055 40.744 40.800 -0.001 0.000 1.524 122 D HN -0.031 8.338 8.370 -0.002 0.000 0.505 123 T N 0.609 115.162 114.554 -0.002 0.000 2.676 123 T HA 0.021 4.370 4.350 -0.002 0.000 0.308 123 T C -1.185 173.514 174.700 -0.002 0.000 1.740 123 T CA 0.094 62.193 62.100 -0.002 0.000 0.982 123 T CB 1.018 69.885 68.868 -0.002 0.000 1.724 123 T HN -0.305 7.934 8.240 -0.002 0.000 0.497 124 G N 2.482 111.281 108.800 -0.002 0.000 3.220 124 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.636 124 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.636 124 G C -2.180 172.718 174.900 -0.003 0.000 1.226 124 G CA -0.086 45.012 45.100 -0.003 0.000 1.177 124 G HN 0.310 8.599 8.290 -0.002 0.000 0.527 125 N N 1.676 120.375 118.700 -0.003 0.000 2.929 125 N HA -0.078 4.660 4.740 -0.004 0.000 0.245 125 N C -1.451 174.057 175.510 -0.003 0.000 1.081 125 N CA 0.509 53.557 53.050 -0.003 0.000 1.048 125 N CB 1.352 39.837 38.487 -0.002 0.000 1.629 125 N HN 0.191 8.569 8.380 -0.003 0.000 0.598 126 N N 3.884 122.582 118.700 -0.004 0.000 3.886 126 N HA -0.146 4.591 4.740 -0.005 0.000 0.294 126 N C -1.695 173.812 175.510 -0.004 0.000 2.109 126 N CA 0.850 53.897 53.050 -0.004 0.000 2.630 126 N CB 0.086 38.571 38.487 -0.003 0.000 0.502 126 N HN 0.209 8.586 8.380 -0.004 0.000 0.624 127 S N -0.932 114.765 115.700 -0.005 0.000 2.814 127 S HA 0.012 4.480 4.470 -0.003 0.000 0.193 127 S C -0.847 173.750 174.600 -0.005 0.000 0.786 127 S CA -0.233 57.965 58.200 -0.004 0.000 0.913 127 S CB 0.714 63.912 63.200 -0.004 0.000 1.543 127 S HN 0.136 8.442 8.310 -0.005 0.000 0.552 128 Q N 0.572 120.368 119.800 -0.006 0.000 2.857 128 Q HA 0.660 4.996 4.340 -0.007 0.000 0.319 128 Q C -1.874 174.121 176.000 -0.008 0.000 0.963 128 Q CA -0.890 54.908 55.803 -0.008 0.000 0.770 128 Q CB 2.799 31.530 28.738 -0.010 0.000 1.492 128 Q HN -0.057 8.209 8.270 -0.006 0.000 0.493 129 V N -0.738 119.170 119.914 -0.011 0.000 3.264 129 V HA 0.286 4.400 4.120 -0.010 0.000 0.294 129 V C -1.853 174.231 176.094 -0.017 0.000 1.429 129 V CA -0.444 61.849 62.300 -0.011 0.000 1.053 129 V CB 2.727 34.546 31.823 -0.007 0.000 1.128 129 V HN 0.584 8.767 8.190 -0.012 0.000 0.452 130 S N 3.739 119.428 115.700 -0.018 0.000 2.619 130 S HA 0.162 4.610 4.470 -0.037 0.000 0.238 130 S C 0.354 174.939 174.600 -0.025 0.000 1.068 130 S CA 0.182 58.364 58.200 -0.031 0.000 0.926 130 S CB 0.227 63.401 63.200 -0.043 0.000 0.864 130 S HN 0.151 8.454 8.310 -0.013 0.000 0.493 131 Q N -0.628 119.167 119.800 -0.009 0.000 2.027 131 Q HA -0.414 3.931 4.340 0.008 0.000 0.183 131 Q C -0.166 175.845 176.000 0.018 0.000 2.910 131 Q CA 2.072 57.877 55.803 0.004 0.000 0.257 131 Q CB -1.409 27.331 28.738 0.004 0.000 0.393 131 Q HN 0.280 8.547 8.270 -0.006 0.000 0.385 132 N N -1.651 117.058 118.700 0.014 0.000 2.431 132 N HA 0.086 4.887 4.740 0.101 0.000 0.289 132 N C -0.619 174.924 175.510 0.055 0.000 1.277 132 N CA -0.386 52.706 53.050 0.069 0.000 0.972 132 N CB 0.799 39.348 38.487 0.104 0.000 1.143 132 N HN -0.153 8.190 8.380 -0.009 0.032 0.578 133 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 133 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 133 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 133 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 133 Y HN 0.000 8.609 8.280 0.549 0.000 0.758