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 1gxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQEPPKIHLD CPGRIPDTIV VVAGNKLRLD VPISGDPAPT VIWQKAITQG DATA SEQUENCE NKAPARPAPD APEDTGDSDE WVFDKKLLCE TEGRVRVETT KDRSIFTVEG DATA SEQUENCE AEKEDEGVYT VTVKNPVGED QVNLTVKVID 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 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 1 R C 0.000 176.294 176.300 -0.009 0.000 0.893 1 R CA 0.000 56.094 56.100 -0.009 0.000 0.921 1 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 2 Q N -2.358 117.436 119.800 -0.011 0.000 2.751 2 Q HA 0.151 4.485 4.340 -0.009 0.000 0.391 2 Q C -1.520 174.472 176.000 -0.012 0.000 0.738 2 Q CA -0.560 55.237 55.803 -0.010 0.000 0.875 2 Q CB 1.031 29.763 28.738 -0.010 0.000 2.038 2 Q HN -0.294 7.969 8.270 -0.012 0.000 0.313 3 E N 0.307 120.499 120.200 -0.013 0.000 2.227 3 E HA 0.518 4.857 4.350 -0.018 0.000 0.268 3 E C -2.306 174.282 176.600 -0.019 0.000 0.907 3 E CA -3.359 53.031 56.400 -0.016 0.000 0.786 3 E CB 1.441 31.133 29.700 -0.014 0.000 1.191 3 E HN 0.103 8.456 8.360 -0.011 0.000 0.411 4 P HA 0.047 4.453 4.420 -0.024 0.000 0.271 4 P C -1.994 175.291 177.300 -0.025 0.000 1.226 4 P CA -1.525 61.560 63.100 -0.026 0.000 0.765 4 P CB -0.831 30.850 31.700 -0.031 0.000 0.835 5 P HA -0.013 4.498 4.420 -0.018 -0.102 0.275 5 P C -1.749 175.540 177.300 -0.020 0.000 1.228 5 P CA -0.599 62.488 63.100 -0.023 0.000 0.786 5 P CB 0.866 32.547 31.700 -0.031 0.000 0.927 6 K N -1.844 118.551 120.400 -0.008 0.000 2.639 6 K HA 0.118 4.593 4.320 -0.006 -0.159 0.279 6 K C -1.766 174.853 176.600 0.031 0.000 0.976 6 K CA -0.777 55.514 56.287 0.007 0.000 0.861 6 K CB 4.193 36.699 32.500 0.009 0.000 1.436 6 K HN -0.032 8.215 8.250 -0.005 0.000 0.400 7 I N 2.658 123.246 120.570 0.030 0.000 2.967 7 I HA 0.011 4.183 4.170 0.003 0.000 0.284 7 I C -1.912 174.254 176.117 0.082 0.000 1.145 7 I CA -1.793 59.523 61.300 0.028 0.000 1.704 7 I CB -2.861 35.142 38.000 0.005 0.000 1.385 7 I HN 0.314 8.711 8.210 0.021 -0.174 0.673 8 H N 1.599 120.663 119.070 -0.010 0.000 2.834 8 H HA 0.157 4.715 4.556 0.003 0.000 0.369 8 H C -1.669 173.661 175.328 0.002 0.000 1.174 8 H CA -0.411 55.636 56.048 -0.002 0.000 1.165 8 H CB 3.759 33.518 29.762 -0.004 0.000 1.820 8 H HN -0.370 7.918 8.280 0.162 0.089 0.558 9 L N -0.890 119.995 121.223 -0.564 0.000 3.468 9 L HA 0.258 4.595 4.340 -0.006 0.000 0.181 9 L C 0.061 176.898 176.870 -0.054 0.000 1.344 9 L CA 1.109 55.838 54.840 -0.184 0.000 1.236 9 L CB 0.628 42.575 42.059 -0.187 0.000 1.635 9 L HN -0.226 7.144 8.230 -1.434 0.000 0.759 10 D N -3.990 116.326 120.400 -0.141 0.000 2.498 10 D HA 0.072 4.830 4.640 0.196 0.000 0.223 10 D C -0.377 176.028 176.300 0.176 0.000 1.125 10 D CA 1.314 55.371 54.000 0.095 0.000 0.835 10 D CB 1.117 41.933 40.800 0.026 0.000 1.086 10 D HN 0.063 8.282 8.370 -0.252 0.000 0.510 11 C N -3.581 115.713 119.300 -0.009 0.000 4.100 11 C HA 0.089 4.728 4.460 0.297 0.000 0.378 11 C C -1.639 173.390 174.990 0.064 0.000 1.315 11 C CA 0.858 59.955 59.018 0.133 0.000 2.053 11 C CB 0.035 27.809 27.740 0.057 0.000 2.339 11 C HN -0.456 7.566 8.230 -0.347 0.000 0.425 12 P HA -0.012 4.410 4.420 0.004 0.000 0.230 12 P C 0.060 177.300 177.300 -0.100 0.000 1.158 12 P CA 0.745 63.813 63.100 -0.054 0.000 0.769 12 P CB -0.010 31.655 31.700 -0.057 0.000 0.807 13 G N -1.259 107.316 108.800 -0.376 0.000 2.421 13 G HA2 -0.319 3.718 3.960 0.127 0.000 0.300 13 G HA3 -0.319 3.279 3.960 -0.751 -0.089 0.300 13 G C -1.189 173.653 174.900 -0.097 0.000 0.974 13 G CA 0.412 45.326 45.100 -0.311 0.000 1.062 13 G HN 0.032 7.856 8.290 -0.669 0.064 0.514 14 R N -0.648 119.784 120.500 -0.115 0.000 2.407 14 R HA 0.197 4.530 4.340 -0.013 0.000 0.298 14 R C -1.150 175.135 176.300 -0.026 0.000 1.166 14 R CA -1.233 54.844 56.100 -0.039 0.000 1.006 14 R CB 1.128 31.411 30.300 -0.027 0.000 1.145 14 R HN -0.340 7.825 8.270 -0.176 -0.001 0.538 15 I N 5.138 125.708 120.570 0.000 0.000 2.379 15 I HA 0.182 4.364 4.170 0.020 0.000 0.290 15 I C -0.559 175.595 176.117 0.061 0.000 1.063 15 I CA -2.664 58.654 61.300 0.031 0.000 1.351 15 I CB 1.066 39.092 38.000 0.044 0.000 1.410 15 I HN 0.290 8.504 8.210 0.005 0.000 0.505 16 P HA 0.102 4.553 4.420 0.052 0.000 0.231 16 P C -1.578 175.783 177.300 0.103 0.000 1.756 16 P CA -0.952 62.185 63.100 0.062 0.000 0.990 16 P CB -2.142 29.581 31.700 0.038 0.000 1.973 17 D N 1.195 121.686 120.400 0.151 0.000 2.482 17 D HA -0.207 4.627 4.640 0.324 0.000 0.244 17 D C -1.340 175.054 176.300 0.157 0.000 1.242 17 D CA -0.054 54.094 54.000 0.247 0.000 1.097 17 D CB -1.127 39.859 40.800 0.310 0.000 1.109 17 D HN 0.482 8.856 8.370 0.131 0.075 0.510 18 T N 2.801 117.400 114.554 0.075 0.000 3.008 18 T HA 0.429 4.998 4.350 0.042 -0.193 0.328 18 T C -1.288 173.362 174.700 -0.084 0.000 1.020 18 T CA -0.624 61.485 62.100 0.014 0.000 1.043 18 T CB 1.988 70.863 68.868 0.012 0.000 1.010 18 T HN 0.145 8.399 8.240 0.063 0.023 0.466 19 I N 8.489 128.965 120.570 -0.158 0.000 2.304 19 I HA 0.172 4.110 4.170 -0.386 0.000 0.291 19 I C -2.695 173.245 176.117 -0.295 0.000 1.018 19 I CA -1.842 59.233 61.300 -0.375 0.000 1.260 19 I CB 1.868 39.438 38.000 -0.717 0.000 1.390 19 I HN 0.060 8.213 8.210 -0.095 0.000 0.475 20 V N 9.060 128.822 119.914 -0.255 0.000 2.823 20 V HA 0.515 4.677 4.120 -0.154 -0.135 0.312 20 V C -2.106 173.878 176.094 -0.184 0.000 1.072 20 V CA -2.759 59.436 62.300 -0.175 0.000 0.937 20 V CB 3.684 35.441 31.823 -0.110 0.000 1.013 20 V HN 0.075 8.108 8.190 -0.261 0.000 0.430 21 V N 1.841 121.669 119.914 -0.145 0.000 3.147 21 V HA 0.368 4.411 4.120 -0.128 0.000 0.306 21 V C -2.317 173.728 176.094 -0.082 0.000 1.209 21 V CA -2.599 59.625 62.300 -0.127 0.000 1.023 21 V CB 4.669 36.399 31.823 -0.155 0.000 1.059 21 V HN 0.267 8.386 8.190 -0.119 0.000 0.435 22 V N 6.475 126.348 119.914 -0.068 0.000 2.836 22 V HA 0.076 4.178 4.120 -0.042 -0.007 0.368 22 V C -1.114 174.956 176.094 -0.040 0.000 1.452 22 V CA -2.655 59.617 62.300 -0.047 0.000 1.586 22 V CB -1.946 29.852 31.823 -0.042 0.000 1.436 22 V HN 0.443 8.589 8.190 -0.074 0.000 0.541 23 A N 1.244 124.040 122.820 -0.040 0.000 1.679 23 A HA -0.305 3.998 4.320 -0.028 0.000 0.221 23 A C 0.137 177.704 177.584 -0.028 0.000 1.286 23 A CA 0.763 52.783 52.037 -0.029 0.000 0.693 23 A CB -1.414 17.575 19.000 -0.018 0.000 1.179 23 A HN -0.558 7.486 8.150 -0.048 0.078 0.226 24 G N 0.375 109.156 108.800 -0.033 0.000 2.303 24 G HA2 -0.370 3.577 3.960 -0.021 0.000 0.260 24 G HA3 -0.370 3.573 3.960 -0.027 0.000 0.260 24 G C -1.401 173.478 174.900 -0.035 0.000 1.106 24 G CA 0.190 45.273 45.100 -0.028 0.000 0.900 24 G HN 0.598 8.865 8.290 -0.038 0.000 0.495 25 N N -2.333 116.337 118.700 -0.049 0.000 2.455 25 N HA 0.157 4.872 4.740 -0.042 0.000 0.278 25 N C -1.648 173.822 175.510 -0.067 0.000 1.291 25 N CA -1.214 51.804 53.050 -0.052 0.000 0.780 25 N CB 2.951 41.405 38.487 -0.055 0.000 1.520 25 N HN -0.325 8.019 8.380 -0.059 0.000 0.486 26 K N 0.431 120.794 120.400 -0.061 0.000 2.315 26 K HA -0.092 4.186 4.320 -0.070 0.000 0.291 26 K C -1.177 175.367 176.600 -0.094 0.000 1.074 26 K CA 0.480 56.726 56.287 -0.069 0.000 0.936 26 K CB -0.482 31.988 32.500 -0.051 0.000 1.049 26 K HN 0.256 8.476 8.250 -0.051 0.000 0.471 27 L N 5.152 126.295 121.223 -0.133 0.000 2.334 27 L HA 0.331 4.584 4.340 -0.145 0.000 0.276 27 L C -1.747 175.011 176.870 -0.186 0.000 1.014 27 L CA -1.400 53.334 54.840 -0.177 0.000 0.815 27 L CB 3.144 45.050 42.059 -0.255 0.000 1.268 27 L HN 0.116 8.264 8.230 -0.137 0.000 0.428 28 R N 3.562 123.964 120.500 -0.163 0.000 2.561 28 R HA 0.238 4.499 4.340 -0.133 0.000 0.297 28 R C -2.100 174.116 176.300 -0.140 0.000 0.969 28 R CA -1.061 54.960 56.100 -0.132 0.000 0.879 28 R CB 2.549 32.803 30.300 -0.077 0.000 1.178 28 R HN 0.195 8.375 8.270 -0.150 0.000 0.445 29 L N 4.569 125.712 121.223 -0.134 0.000 2.381 29 L HA 0.289 4.573 4.340 -0.093 0.000 0.274 29 L C -2.206 174.663 176.870 -0.003 0.000 0.988 29 L CA -0.575 54.204 54.840 -0.101 0.000 0.824 29 L CB 3.846 45.783 42.059 -0.202 0.000 1.263 29 L HN 0.236 8.314 8.230 -0.119 0.080 0.410 30 D N 6.923 127.339 120.400 0.025 0.000 2.502 30 D HA 0.349 5.047 4.640 0.097 0.000 0.249 30 D C -1.594 174.764 176.300 0.096 0.000 1.092 30 D CA -0.514 53.527 54.000 0.069 0.000 0.839 30 D CB 2.828 43.651 40.800 0.037 0.000 1.264 30 D HN 0.163 8.536 8.370 0.005 0.000 0.511 31 V N -1.351 118.651 119.914 0.147 0.000 2.612 31 V HA 0.659 4.835 4.120 0.094 0.000 0.301 31 V C -3.182 172.972 176.094 0.101 0.000 1.059 31 V CA -3.901 58.482 62.300 0.137 0.000 0.886 31 V CB 3.088 35.052 31.823 0.235 0.000 1.007 31 V HN 0.163 8.458 8.190 0.176 0.000 0.426 32 P HA 0.191 4.637 4.420 0.043 0.000 0.278 32 P C -1.458 175.857 177.300 0.025 0.000 1.238 32 P CA -0.849 62.271 63.100 0.034 0.000 0.794 32 P CB 1.030 32.737 31.700 0.012 0.000 0.955 33 I N -2.073 118.513 120.570 0.026 0.000 3.174 33 I HA 0.366 4.647 4.170 0.027 -0.095 0.313 33 I C -0.452 175.690 176.117 0.040 0.000 1.155 33 I CA -1.972 59.342 61.300 0.022 0.000 0.977 33 I CB 3.562 41.554 38.000 -0.012 0.000 1.248 33 I HN -0.551 7.677 8.210 0.029 0.000 0.453 34 S N 1.323 117.052 115.700 0.049 0.000 2.298 34 S HA 0.083 4.592 4.470 0.065 0.000 0.245 34 S C -0.150 174.458 174.600 0.013 0.000 1.230 34 S CA 0.692 58.920 58.200 0.046 0.000 1.009 34 S CB 1.654 64.879 63.200 0.042 0.000 1.019 34 S HN 0.448 8.785 8.310 0.044 0.000 0.459 35 G N -0.585 108.216 108.800 0.002 0.000 2.728 35 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.686 35 G HA3 -0.291 3.816 3.960 -0.012 -0.154 0.686 35 G C -2.204 172.694 174.900 -0.003 0.000 1.337 35 G CA -0.197 44.898 45.100 -0.008 0.000 0.861 35 G HN -0.362 7.928 8.290 0.000 0.000 0.597 36 D N 1.687 122.084 120.400 -0.006 0.000 2.977 36 D HA 0.449 5.089 4.640 0.001 0.000 0.220 36 D C -1.329 174.968 176.300 -0.005 0.000 1.267 36 D CA -2.261 51.737 54.000 -0.002 0.000 0.884 36 D CB 3.072 43.871 40.800 -0.002 0.000 1.667 36 D HN -0.166 8.199 8.370 -0.009 0.000 0.536 37 P HA 0.044 4.466 4.420 0.003 0.000 0.214 37 P C -1.894 175.407 177.300 0.001 0.000 1.167 37 P CA 0.929 64.030 63.100 0.001 0.000 0.882 37 P CB 1.118 32.819 31.700 0.002 0.000 0.777 38 A N -3.361 119.458 122.820 -0.001 0.000 2.303 38 A HA 0.671 5.101 4.320 0.001 -0.110 0.320 38 A C -2.254 175.323 177.584 -0.011 0.000 1.192 38 A CA -3.261 48.775 52.037 -0.002 0.000 0.821 38 A CB 0.984 19.985 19.000 0.001 0.000 1.188 38 A HN -0.223 7.926 8.150 -0.002 0.000 0.492 39 P HA 0.152 4.777 4.420 -0.028 -0.222 0.317 39 P C -0.855 176.419 177.300 -0.043 0.000 1.307 39 P CA -1.281 61.800 63.100 -0.032 0.000 0.749 39 P CB 1.324 33.002 31.700 -0.038 0.000 1.377 40 T N 2.520 117.037 114.554 -0.061 0.000 3.155 40 T HA 0.141 4.454 4.350 -0.061 0.000 0.384 40 T C -1.142 173.483 174.700 -0.125 0.000 1.351 40 T CA -0.625 61.431 62.100 -0.074 0.000 1.198 40 T CB -0.139 68.693 68.868 -0.061 0.000 1.106 40 T HN 0.087 8.290 8.240 -0.063 0.000 0.564 41 V N 8.508 128.322 119.914 -0.166 0.000 2.322 41 V HA 0.153 4.200 4.120 -0.312 -0.114 0.258 41 V C -1.587 174.264 176.094 -0.405 0.000 1.074 41 V CA -1.724 60.382 62.300 -0.323 0.000 0.909 41 V CB -0.084 31.518 31.823 -0.368 0.000 1.090 41 V HN 0.489 8.604 8.190 -0.125 0.000 0.486 42 I N 9.984 130.358 120.570 -0.327 0.000 2.352 42 I HA 0.092 4.167 4.170 -0.158 0.000 0.290 42 I C -1.025 174.920 176.117 -0.287 0.000 1.036 42 I CA -0.360 60.802 61.300 -0.230 0.000 1.336 42 I CB 2.109 40.036 38.000 -0.121 0.000 1.407 42 I HN 0.949 8.900 8.210 -0.272 0.097 0.497 43 W N 8.411 129.649 121.300 -0.102 0.000 2.507 43 W HA -0.048 4.566 4.660 -0.077 0.000 0.334 43 W C -0.979 175.520 176.519 -0.034 0.000 1.165 43 W CA -0.386 56.887 57.345 -0.120 0.000 1.460 43 W CB -0.339 28.917 29.460 -0.340 0.000 1.404 43 W HN 0.502 8.704 8.180 0.036 0.000 0.435 44 Q N 3.485 123.410 119.800 0.210 0.000 2.193 44 Q HA 0.206 4.616 4.340 0.117 0.000 0.246 44 Q C -0.590 175.536 176.000 0.209 0.000 0.959 44 Q CA -1.569 54.323 55.803 0.149 0.000 0.904 44 Q CB 3.493 32.262 28.738 0.051 0.000 1.238 44 Q HN 0.030 8.285 8.270 0.157 0.109 0.469 45 K N 1.468 121.880 120.400 0.021 0.000 2.156 45 K HA 0.224 4.210 4.320 -0.700 -0.086 0.250 45 K C -1.569 174.874 176.600 -0.262 0.000 0.955 45 K CA -0.864 55.215 56.287 -0.347 0.000 0.855 45 K CB 2.152 34.434 32.500 -0.363 0.000 1.101 45 K HN 0.254 8.509 8.250 0.009 0.000 0.434 46 A N 3.902 126.518 122.820 -0.340 0.000 2.381 46 A HA 0.415 4.662 4.320 -0.122 0.000 0.299 46 A C -2.090 175.399 177.584 -0.159 0.000 1.049 46 A CA -0.966 50.971 52.037 -0.166 0.000 0.715 46 A CB 2.806 21.755 19.000 -0.085 0.000 1.222 46 A HN 1.068 8.761 8.150 -0.583 0.107 0.428 47 I N 2.914 123.421 120.570 -0.103 0.000 3.956 47 I HA 0.007 4.128 4.170 -0.082 0.000 0.333 47 I C -0.104 175.991 176.117 -0.038 0.000 1.302 47 I CA -1.276 59.981 61.300 -0.071 0.000 1.122 47 I CB -0.208 37.758 38.000 -0.057 0.000 1.013 47 I HN 0.416 8.574 8.210 -0.087 0.000 0.405 48 T N -3.635 110.899 114.554 -0.033 0.000 3.549 48 T HA -0.376 3.965 4.350 -0.014 0.000 0.398 48 T C -0.038 174.657 174.700 -0.009 0.000 0.766 48 T CA 1.000 63.090 62.100 -0.016 0.000 2.007 48 T CB -1.169 67.694 68.868 -0.008 0.000 1.727 48 T HN -0.465 7.696 8.240 -0.043 0.054 0.693 49 Q N 0.461 120.255 119.800 -0.010 0.000 2.225 49 Q HA 0.015 4.355 4.340 0.000 0.000 0.193 49 Q C 0.551 176.551 176.000 0.001 0.000 0.990 49 Q CA 0.732 56.533 55.803 -0.002 0.000 0.841 49 Q CB 1.034 29.771 28.738 -0.002 0.000 0.941 49 Q HN -0.118 8.143 8.270 -0.015 0.000 0.516 50 G N -0.271 108.529 108.800 -0.001 0.000 2.312 50 G HA2 -0.003 3.960 3.960 0.005 0.000 0.279 50 G HA3 -0.003 3.958 3.960 0.001 0.000 0.279 50 G C -1.838 173.062 174.900 0.000 0.000 2.698 50 G CA 0.210 45.311 45.100 0.002 0.000 0.764 50 G HN -0.197 8.090 8.290 -0.004 0.000 0.465 51 N N 0.363 119.061 118.700 -0.003 0.000 3.587 51 N HA 0.362 5.100 4.740 -0.002 0.000 0.339 51 N C -0.561 174.946 175.510 -0.006 0.000 1.636 51 N CA -0.597 52.450 53.050 -0.005 0.000 0.788 51 N CB 1.291 39.772 38.487 -0.010 0.000 2.205 51 N HN -0.353 8.025 8.380 -0.004 0.000 0.600 52 K N -1.347 119.048 120.400 -0.008 0.000 1.970 52 K HA -0.299 4.015 4.320 -0.009 0.000 0.407 52 K C -1.455 175.142 176.600 -0.005 0.000 1.724 52 K CA 0.546 56.829 56.287 -0.008 0.000 0.807 52 K CB -0.178 32.317 32.500 -0.008 0.000 1.153 52 K HN 0.334 8.578 8.250 -0.010 0.000 0.789 53 A N 0.704 123.521 122.820 -0.004 0.000 2.482 53 A HA -0.037 4.281 4.320 -0.002 0.000 0.249 53 A C -1.940 175.643 177.584 -0.001 0.000 1.114 53 A CA -0.464 51.571 52.037 -0.002 0.000 0.797 53 A CB -0.712 18.287 19.000 -0.003 0.000 1.067 53 A HN 0.073 8.219 8.150 -0.005 0.000 0.514 54 P HA -0.062 4.359 4.420 0.002 0.000 0.274 54 P C -1.681 175.620 177.300 0.002 0.000 1.256 54 P CA -0.329 62.772 63.100 0.001 0.000 0.795 54 P CB 0.661 32.362 31.700 0.002 0.000 1.038 55 A N -0.173 122.648 122.820 0.002 0.000 2.589 55 A HA 0.438 4.760 4.320 0.002 0.000 0.296 55 A C -1.627 175.959 177.584 0.003 0.000 1.062 55 A CA -0.610 51.428 52.037 0.003 0.000 0.686 55 A CB 2.102 21.103 19.000 0.003 0.000 1.282 55 A HN 0.332 8.484 8.150 0.003 0.000 0.404 56 R N 2.376 122.878 120.500 0.003 0.000 2.860 56 R HA 0.225 4.568 4.340 0.004 0.000 0.282 56 R C -1.581 174.721 176.300 0.004 0.000 1.408 56 R CA -1.502 54.600 56.100 0.004 0.000 1.636 56 R CB -0.071 30.232 30.300 0.003 0.000 1.187 56 R HN 0.294 8.566 8.270 0.003 0.000 0.611 57 P HA 0.119 4.542 4.420 0.005 0.000 0.293 57 P C -1.360 175.943 177.300 0.005 0.000 1.298 57 P CA -0.663 62.440 63.100 0.005 0.000 0.757 57 P CB 0.866 32.569 31.700 0.005 0.000 1.262 58 A N -0.685 122.139 122.820 0.005 0.000 2.331 58 A HA 0.261 4.584 4.320 0.005 0.000 0.283 58 A C -2.156 175.432 177.584 0.005 0.000 1.142 58 A CA -1.730 50.311 52.037 0.005 0.000 0.812 58 A CB 0.115 19.118 19.000 0.005 0.000 1.074 58 A HN 0.049 8.202 8.150 0.006 0.000 0.497 59 P HA 0.043 4.467 4.420 0.006 0.000 0.271 59 P C -1.639 175.664 177.300 0.005 0.000 1.380 59 P CA 0.166 63.269 63.100 0.005 0.000 0.992 59 P CB -0.752 30.951 31.700 0.005 0.000 1.230 60 D N 4.432 124.836 120.400 0.006 0.000 2.749 60 D HA 0.038 4.681 4.640 0.006 0.000 0.338 60 D C -0.642 175.662 176.300 0.006 0.000 1.236 60 D CA -0.395 53.609 54.000 0.006 0.000 0.845 60 D CB 0.386 41.190 40.800 0.006 0.000 1.080 60 D HN -0.215 8.158 8.370 0.006 0.000 0.497 61 A N 1.605 124.429 122.820 0.006 0.000 2.504 61 A HA -0.136 4.188 4.320 0.007 0.000 0.280 61 A C -1.419 176.169 177.584 0.007 0.000 1.125 61 A CA -0.417 51.624 52.037 0.007 0.000 0.873 61 A CB -0.487 18.517 19.000 0.006 0.000 0.997 61 A HN -0.065 8.089 8.150 0.006 0.000 0.542 62 P HA 0.134 4.558 4.420 0.007 0.000 0.295 62 P C -1.245 176.060 177.300 0.008 0.000 1.354 62 P CA -0.948 62.156 63.100 0.008 0.000 0.814 62 P CB 0.554 32.259 31.700 0.008 0.000 0.935 63 E N 3.627 123.831 120.200 0.007 0.000 2.415 63 E HA -0.158 4.197 4.350 0.007 0.000 0.263 63 E C -0.786 175.818 176.600 0.008 0.000 0.995 63 E CA 1.019 57.423 56.400 0.007 0.000 0.915 63 E CB 0.594 30.298 29.700 0.006 0.000 0.951 63 E HN 0.204 8.568 8.360 0.007 0.000 0.449 64 D N 0.760 121.165 120.400 0.009 0.000 2.865 64 D HA 0.059 4.705 4.640 0.009 0.000 0.343 64 D C -0.072 176.234 176.300 0.011 0.000 1.372 64 D CA -0.161 53.845 54.000 0.010 0.000 0.862 64 D CB 1.180 41.987 40.800 0.011 0.000 1.425 64 D HN -0.002 8.373 8.370 0.009 0.000 0.501 65 T N -1.956 112.605 114.554 0.012 0.000 3.033 65 T HA 0.172 4.528 4.350 0.011 0.000 0.248 65 T C 0.425 175.135 174.700 0.016 0.000 1.040 65 T CA 1.300 63.408 62.100 0.013 0.000 1.133 65 T CB 0.400 69.276 68.868 0.013 0.000 0.895 65 T HN 0.425 8.673 8.240 0.013 0.000 0.465 66 G N 3.687 112.499 108.800 0.018 0.000 2.422 66 G HA2 -0.246 3.728 3.960 0.023 0.000 0.290 66 G HA3 -0.246 3.728 3.960 0.023 0.000 0.290 66 G C -1.281 173.636 174.900 0.029 0.000 1.059 66 G CA 0.263 45.376 45.100 0.023 0.000 1.242 66 G HN -0.040 8.260 8.290 0.017 0.000 0.520 67 D N -1.559 118.858 120.400 0.029 0.000 2.822 67 D HA 0.164 4.830 4.640 0.043 0.000 0.327 67 D C 0.540 176.862 176.300 0.037 0.000 1.577 67 D CA 0.130 54.152 54.000 0.036 0.000 0.785 67 D CB 0.613 41.430 40.800 0.029 0.000 1.199 67 D HN -0.185 8.200 8.370 0.026 0.000 0.443 68 S N 0.136 115.856 115.700 0.034 0.000 2.395 68 S HA -0.034 4.455 4.470 0.032 0.000 0.225 68 S C 0.604 175.227 174.600 0.038 0.000 1.027 68 S CA 1.481 59.701 58.200 0.033 0.000 0.965 68 S CB 0.473 63.688 63.200 0.025 0.000 0.812 68 S HN -0.297 8.032 8.310 0.032 0.000 0.482 69 D N -0.991 119.434 120.400 0.042 0.000 2.469 69 D HA 0.031 4.693 4.640 0.038 0.000 0.278 69 D C -0.059 176.287 176.300 0.075 0.000 1.231 69 D CA -0.082 53.947 54.000 0.048 0.000 1.075 69 D CB 0.749 41.574 40.800 0.041 0.000 1.121 69 D HN -0.403 7.992 8.370 0.041 0.000 0.571 70 E N -1.473 118.783 120.200 0.094 0.000 2.368 70 E HA 0.133 4.579 4.350 0.159 0.000 0.257 70 E C -0.464 176.275 176.600 0.231 0.000 1.022 70 E CA -0.700 55.790 56.400 0.151 0.000 0.886 70 E CB 1.681 31.453 29.700 0.119 0.000 1.740 70 E HN -0.067 8.336 8.360 0.071 0.000 0.456 71 W N 3.067 124.395 121.300 0.046 0.000 1.928 71 W HA 0.322 5.025 4.660 0.072 0.000 0.341 71 W C -0.496 176.086 176.519 0.107 0.000 0.789 71 W CA -0.801 56.586 57.345 0.070 0.000 1.680 71 W CB -0.213 29.278 29.460 0.052 0.000 1.882 71 W HN 0.335 8.726 8.180 0.352 0.000 0.315 72 V N 4.252 124.096 119.914 -0.117 0.000 2.913 72 V HA -0.348 3.785 4.120 0.022 0.000 0.260 72 V C 0.095 176.108 176.094 -0.136 0.000 1.098 72 V CA 0.853 63.102 62.300 -0.085 0.000 1.121 72 V CB 0.025 31.789 31.823 -0.098 0.000 0.714 72 V HN 0.098 8.218 8.190 -0.117 0.000 0.487 73 F N -1.490 118.037 119.950 -0.705 0.000 2.340 73 F HA -0.611 3.361 4.527 -0.925 0.000 0.593 73 F C -0.046 175.570 175.800 -0.306 0.000 0.873 73 F CA 1.685 59.308 58.000 -0.629 0.000 1.389 73 F CB -0.935 37.876 39.000 -0.316 0.000 1.302 73 F HN -0.047 7.714 8.300 -0.817 0.048 0.245 74 D N 0.821 120.709 120.400 -0.854 0.000 2.228 74 D HA -0.078 3.998 4.640 -0.940 0.000 0.259 74 D C -0.992 175.097 176.300 -0.353 0.000 1.249 74 D CA 0.016 53.576 54.000 -0.733 0.000 0.997 74 D CB 0.501 41.025 40.800 -0.460 0.000 1.151 74 D HN -0.096 8.069 8.370 -0.342 0.000 0.536 75 K N -1.527 118.726 120.400 -0.245 0.000 2.211 75 K HA -0.043 4.182 4.320 -0.157 0.000 0.275 75 K C -0.378 176.165 176.600 -0.095 0.000 1.024 75 K CA -0.809 55.386 56.287 -0.154 0.000 0.887 75 K CB 0.957 33.378 32.500 -0.131 0.000 1.084 75 K HN -0.031 8.072 8.250 -0.245 0.000 0.463 76 K N 7.160 127.519 120.400 -0.069 0.000 2.250 76 K HA -0.231 4.075 4.320 -0.023 0.000 0.277 76 K C 0.062 176.648 176.600 -0.023 0.000 1.091 76 K CA 0.666 56.934 56.287 -0.032 0.000 1.046 76 K CB -0.710 31.779 32.500 -0.018 0.000 0.982 76 K HN 0.563 8.767 8.250 -0.078 0.000 0.429 77 L N 4.013 125.224 121.223 -0.020 0.000 2.162 77 L HA -0.073 4.256 4.340 -0.018 0.000 0.205 77 L C 0.527 177.397 176.870 -0.001 0.000 1.086 77 L CA 0.811 55.642 54.840 -0.014 0.000 0.778 77 L CB 0.308 42.358 42.059 -0.015 0.000 0.928 77 L HN 0.032 8.251 8.230 -0.019 0.000 0.446 78 L N -0.729 120.497 121.223 0.005 0.000 2.395 78 L HA -0.161 4.186 4.340 0.011 0.000 0.268 78 L C -0.395 176.485 176.870 0.016 0.000 1.223 78 L CA -0.117 54.730 54.840 0.012 0.000 1.093 78 L CB -1.667 40.401 42.059 0.016 0.000 1.349 78 L HN -0.119 8.113 8.230 0.004 0.000 0.427 79 C N 1.816 121.125 119.300 0.016 0.000 2.961 79 C HA -0.093 4.382 4.460 0.026 0.000 0.287 79 C C -0.414 174.591 174.990 0.025 0.000 1.310 79 C CA 0.838 59.869 59.018 0.022 0.000 1.709 79 C CB 1.624 29.374 27.740 0.018 0.000 2.163 79 C HN -0.250 7.966 8.230 0.012 0.022 0.517 80 E N 0.639 120.852 120.200 0.022 0.000 2.238 80 E HA -0.060 4.464 4.350 0.030 -0.157 0.264 80 E C -0.463 176.150 176.600 0.023 0.000 1.136 80 E CA 0.153 56.568 56.400 0.025 0.000 0.929 80 E CB -0.920 28.794 29.700 0.023 0.000 1.010 80 E HN -0.120 8.251 8.360 0.019 0.000 0.440 81 T N 6.151 120.720 114.554 0.025 0.000 2.885 81 T HA -0.134 4.229 4.350 0.021 0.000 0.356 81 T C 0.243 174.954 174.700 0.018 0.000 1.137 81 T CA -0.816 61.297 62.100 0.022 0.000 1.014 81 T CB 0.438 69.320 68.868 0.024 0.000 1.410 81 T HN -0.121 8.137 8.240 0.029 0.000 0.532 82 E N -1.426 118.784 120.200 0.016 0.000 2.230 82 E HA -0.099 4.259 4.350 0.013 0.000 0.192 82 E C 0.565 177.172 176.600 0.012 0.000 0.987 82 E CA 1.210 57.618 56.400 0.013 0.000 0.841 82 E CB 0.447 30.155 29.700 0.012 0.000 0.783 82 E HN 0.140 8.510 8.360 0.017 0.000 0.481 83 G N -2.433 106.374 108.800 0.012 0.000 5.482 83 G HA2 0.284 4.248 3.960 0.007 0.000 0.208 83 G HA3 0.284 4.249 3.960 0.008 0.000 0.208 83 G C -1.695 173.210 174.900 0.010 0.000 0.756 83 G CA -0.182 44.924 45.100 0.009 0.000 0.682 83 G HN -0.413 7.885 8.290 0.014 0.000 0.405 84 R N -1.596 118.913 120.500 0.016 0.000 2.107 84 R HA 0.120 4.468 4.340 0.013 0.000 0.195 84 R C -1.978 174.336 176.300 0.024 0.000 1.214 84 R CA 0.551 56.662 56.100 0.019 0.000 1.129 84 R CB 1.965 32.281 30.300 0.026 0.000 1.045 84 R HN -0.391 7.890 8.270 0.018 0.000 0.489 85 V N -4.180 115.756 119.914 0.036 0.000 2.760 85 V HA 0.108 4.258 4.120 0.050 0.000 0.309 85 V C -2.396 173.730 176.094 0.054 0.000 1.077 85 V CA -1.967 60.368 62.300 0.058 0.000 0.910 85 V CB 3.039 34.914 31.823 0.088 0.000 1.008 85 V HN -0.414 7.796 8.190 0.034 0.000 0.424 86 R N 7.593 128.131 120.500 0.063 0.000 2.422 86 R HA 0.278 4.642 4.340 0.039 0.000 0.307 86 R C -2.438 173.904 176.300 0.070 0.000 1.004 86 R CA -1.238 54.892 56.100 0.050 0.000 0.882 86 R CB 1.978 32.298 30.300 0.032 0.000 1.164 86 R HN -0.222 8.092 8.270 0.073 0.000 0.489 87 V N 4.998 124.936 119.914 0.041 0.000 2.407 87 V HA 0.354 4.499 4.120 0.040 0.000 0.291 87 V C -0.819 175.312 176.094 0.062 0.000 1.018 87 V CA -1.002 61.306 62.300 0.013 0.000 0.842 87 V CB 1.146 32.885 31.823 -0.140 0.000 0.996 87 V HN 0.346 8.555 8.190 0.030 0.000 0.426 88 E N 8.554 128.810 120.200 0.093 0.000 2.367 88 E HA 0.341 4.743 4.350 0.086 0.000 0.273 88 E C -1.514 175.166 176.600 0.133 0.000 0.903 88 E CA -2.013 54.445 56.400 0.096 0.000 0.764 88 E CB 4.296 34.035 29.700 0.064 0.000 1.252 88 E HN -0.130 8.288 8.360 0.097 0.000 0.446 89 T N 5.189 119.806 114.554 0.105 0.000 2.744 89 T HA 0.231 4.671 4.350 0.149 0.000 0.291 89 T C 0.164 174.905 174.700 0.069 0.000 0.957 89 T CA -0.305 61.854 62.100 0.099 0.000 1.002 89 T CB 0.491 69.391 68.868 0.053 0.000 0.919 89 T HN 0.219 8.506 8.240 0.078 0.000 0.468 90 T N 5.625 120.224 114.554 0.074 0.000 2.652 90 T HA -0.091 4.287 4.350 0.047 0.000 0.319 90 T C 1.741 176.463 174.700 0.036 0.000 1.029 90 T CA -1.180 60.951 62.100 0.052 0.000 0.990 90 T CB 0.165 69.067 68.868 0.056 0.000 1.098 90 T HN 0.200 8.499 8.240 0.098 0.000 0.520 91 K N -0.487 119.930 120.400 0.028 0.000 2.063 91 K HA -0.271 4.059 4.320 0.017 0.000 0.208 91 K C 0.451 177.062 176.600 0.018 0.000 1.048 91 K CA 3.068 59.367 56.287 0.020 0.000 0.928 91 K CB -0.183 32.328 32.500 0.018 0.000 0.713 91 K HN 0.376 8.643 8.250 0.029 0.000 0.442 92 D N -3.894 116.520 120.400 0.023 0.000 2.908 92 D HA 0.169 4.818 4.640 0.015 0.000 0.361 92 D C -2.009 174.307 176.300 0.027 0.000 1.416 92 D CA -1.251 52.761 54.000 0.020 0.000 0.796 92 D CB 0.419 41.231 40.800 0.020 0.000 1.185 92 D HN -0.069 8.317 8.370 0.027 0.000 0.451 93 R N -4.402 116.119 120.500 0.034 0.000 2.829 93 R HA 0.160 4.521 4.340 0.034 0.000 0.283 93 R C -2.792 173.557 176.300 0.080 0.000 1.013 93 R CA -0.617 55.512 56.100 0.049 0.000 0.848 93 R CB 1.557 31.891 30.300 0.058 0.000 1.291 93 R HN -0.861 7.429 8.270 0.034 0.000 0.496 94 S N -1.041 114.737 115.700 0.129 0.000 2.509 94 S HA 0.284 4.882 4.470 0.212 0.000 0.297 94 S C -1.565 173.259 174.600 0.373 0.000 1.118 94 S CA -1.135 57.221 58.200 0.260 0.000 1.074 94 S CB 1.970 65.291 63.200 0.202 0.000 1.038 94 S HN 0.061 8.443 8.310 0.119 0.000 0.498 95 I N 2.301 123.081 120.570 0.350 0.000 2.466 95 I HA 0.588 5.060 4.170 0.197 -0.183 0.289 95 I C -2.489 173.712 176.117 0.141 0.000 1.026 95 I CA -1.224 60.203 61.300 0.212 0.000 1.078 95 I CB 4.641 42.716 38.000 0.125 0.000 1.249 95 I HN -0.089 8.332 8.210 0.352 0.000 0.429 96 F N 9.778 129.565 119.950 -0.273 0.000 2.311 96 F HA 0.404 4.629 4.527 -0.503 0.000 0.371 96 F C -2.198 173.407 175.800 -0.325 0.000 1.083 96 F CA -2.707 54.977 58.000 -0.528 0.000 1.113 96 F CB 1.464 39.828 39.000 -1.060 0.000 1.349 96 F HN 0.244 8.460 8.300 0.037 0.106 0.470 97 T N 8.917 123.509 114.554 0.062 0.000 2.864 97 T HA 0.226 4.568 4.350 -0.242 -0.137 0.310 97 T C -1.973 172.682 174.700 -0.075 0.000 1.040 97 T CA -1.560 60.477 62.100 -0.106 0.000 0.977 97 T CB 0.696 69.537 68.868 -0.045 0.000 0.976 97 T HN -0.240 8.096 8.240 0.160 0.000 0.459 98 V N 6.596 126.386 119.914 -0.207 0.000 2.604 98 V HA 0.399 4.508 4.120 -0.018 0.000 0.305 98 V C -1.836 174.188 176.094 -0.118 0.000 1.043 98 V CA -3.220 59.018 62.300 -0.104 0.000 0.888 98 V CB 3.470 35.231 31.823 -0.103 0.000 0.995 98 V HN 0.291 8.245 8.190 -0.393 0.000 0.429 99 E N 7.592 127.755 120.200 -0.062 0.000 2.542 99 E HA 0.355 4.914 4.350 -0.076 -0.254 0.224 99 E C -1.064 175.511 176.600 -0.042 0.000 1.110 99 E CA -1.168 55.198 56.400 -0.057 0.000 1.350 99 E CB -0.423 29.255 29.700 -0.037 0.000 1.302 99 E HN 0.247 8.587 8.360 -0.034 0.000 0.435 100 G N -2.604 106.168 108.800 -0.047 0.000 5.310 100 G HA2 -0.004 3.950 3.960 -0.010 0.000 0.203 100 G HA3 -0.004 3.940 3.960 -0.026 0.000 0.203 100 G C -1.553 173.332 174.900 -0.024 0.000 0.800 100 G CA 0.389 45.474 45.100 -0.026 0.000 0.754 100 G HN 0.035 8.205 8.290 -0.070 0.078 0.308 101 A N 1.620 124.404 122.820 -0.060 0.000 2.899 101 A HA -0.041 4.271 4.320 -0.014 0.000 0.287 101 A C -0.942 176.626 177.584 -0.027 0.000 1.715 101 A CA -0.067 51.937 52.037 -0.056 0.000 1.393 101 A CB -0.976 17.930 19.000 -0.156 0.000 1.070 101 A HN 0.135 8.230 8.150 -0.091 0.000 0.587 102 E N 4.516 124.719 120.200 0.004 0.000 2.849 102 E HA -0.018 4.330 4.350 -0.003 0.000 0.257 102 E C 1.671 178.287 176.600 0.027 0.000 1.306 102 E CA -1.441 54.965 56.400 0.010 0.000 1.058 102 E CB 1.315 31.024 29.700 0.015 0.000 1.249 102 E HN -0.175 8.176 8.360 0.016 0.020 0.638 103 K N -0.321 120.095 120.400 0.025 0.000 2.218 103 K HA -0.358 3.982 4.320 0.034 0.000 0.205 103 K C 1.030 177.661 176.600 0.051 0.000 1.046 103 K CA 3.206 59.513 56.287 0.034 0.000 0.933 103 K CB -0.194 32.321 32.500 0.026 0.000 0.728 103 K HN 0.497 8.758 8.250 0.018 0.000 0.454 104 E N -3.902 116.330 120.200 0.053 0.000 2.204 104 E HA -0.231 4.153 4.350 0.056 0.000 0.195 104 E C 0.104 176.766 176.600 0.102 0.000 0.990 104 E CA 2.343 58.782 56.400 0.065 0.000 0.821 104 E CB -0.109 29.626 29.700 0.058 0.000 0.750 104 E HN 0.002 8.357 8.360 0.044 0.031 0.477 105 D N -3.191 117.283 120.400 0.123 0.000 2.240 105 D HA 0.019 4.841 4.640 0.303 0.000 0.206 105 D C 0.320 176.792 176.300 0.287 0.000 0.963 105 D CA 1.533 55.669 54.000 0.227 0.000 0.863 105 D CB 1.058 41.947 40.800 0.148 0.000 0.973 105 D HN -0.179 8.091 8.370 0.088 0.153 0.501 106 E N -1.950 118.348 120.200 0.164 0.000 2.461 106 E HA -0.385 4.063 4.350 0.164 0.000 0.263 106 E C 0.305 177.009 176.600 0.173 0.000 1.143 106 E CA 1.800 58.293 56.400 0.155 0.000 0.994 106 E CB 0.508 30.255 29.700 0.078 0.000 0.973 106 E HN -0.722 7.617 8.360 0.108 0.085 0.457 107 G N 0.104 108.997 108.800 0.155 0.000 2.246 107 G HA2 -0.203 3.771 3.960 0.024 0.000 0.196 107 G HA3 -0.203 3.789 3.960 0.054 0.000 0.196 107 G C -2.323 172.644 174.900 0.111 0.000 1.180 107 G CA -0.369 44.779 45.100 0.081 0.000 1.291 107 G HN -0.320 8.060 8.290 0.151 0.000 0.508 108 V N 0.797 120.711 119.914 -0.000 0.000 3.049 108 V HA 0.563 4.824 4.120 0.234 0.000 0.309 108 V C -1.921 174.102 176.094 -0.119 0.000 1.148 108 V CA -1.153 61.193 62.300 0.075 0.000 0.990 108 V CB 4.611 36.446 31.823 0.020 0.000 1.039 108 V HN -0.474 7.619 8.190 -0.161 0.000 0.430 109 Y N 1.817 122.185 120.300 0.112 0.000 2.581 109 Y HA 0.271 5.018 4.550 0.109 -0.131 0.345 109 Y C -0.878 175.105 175.900 0.137 0.000 1.036 109 Y CA -1.066 57.118 58.100 0.139 0.000 1.042 109 Y CB 4.939 43.525 38.460 0.210 0.000 1.289 109 Y HN 0.879 9.380 8.280 0.369 0.000 0.471 110 T N 4.149 118.857 114.554 0.257 0.000 3.008 110 T HA 0.365 4.968 4.350 0.146 -0.166 0.328 110 T C -1.126 173.629 174.700 0.092 0.000 1.020 110 T CA -0.240 61.945 62.100 0.143 0.000 1.043 110 T CB 1.048 69.951 68.868 0.059 0.000 1.010 110 T HN 1.051 9.292 8.240 0.262 0.156 0.466 111 V N 8.350 128.280 119.914 0.026 0.000 2.583 111 V HA 0.490 4.697 4.120 -0.248 -0.235 0.287 111 V C -1.915 174.021 176.094 -0.263 0.000 1.051 111 V CA -1.870 60.258 62.300 -0.287 0.000 1.010 111 V CB 1.839 33.145 31.823 -0.862 0.000 0.988 111 V HN 0.151 8.396 8.190 0.092 0.000 0.478 112 T N 9.202 123.595 114.554 -0.268 0.000 2.792 112 T HA 0.331 4.700 4.350 -0.150 -0.109 0.280 112 T C -1.531 173.045 174.700 -0.206 0.000 0.990 112 T CA -2.190 59.800 62.100 -0.183 0.000 0.960 112 T CB 1.049 69.846 68.868 -0.119 0.000 0.939 112 T HN 0.748 8.689 8.240 -0.303 0.117 0.439 113 V N 4.588 124.403 119.914 -0.165 0.000 2.427 113 V HA 0.750 4.877 4.120 -0.167 -0.107 0.286 113 V C -1.918 174.120 176.094 -0.093 0.000 1.034 113 V CA -3.268 58.947 62.300 -0.142 0.000 0.893 113 V CB 1.224 32.972 31.823 -0.125 0.000 0.982 113 V HN 0.638 8.639 8.190 -0.138 0.106 0.452 114 K N 5.873 126.224 120.400 -0.081 0.000 2.482 114 K HA 0.484 4.878 4.320 -0.053 -0.105 0.257 114 K C -1.760 174.812 176.600 -0.047 0.000 0.969 114 K CA -1.212 55.040 56.287 -0.058 0.000 0.842 114 K CB 3.853 36.318 32.500 -0.057 0.000 1.359 114 K HN 0.233 8.382 8.250 -0.089 0.047 0.441 115 N N 0.890 119.568 118.700 -0.037 0.000 3.261 115 N HA 0.421 5.144 4.740 -0.029 0.000 0.248 115 N C -2.266 173.229 175.510 -0.025 0.000 1.498 115 N CA -0.909 52.124 53.050 -0.029 0.000 0.884 115 N CB 1.775 40.246 38.487 -0.027 0.000 1.428 115 N HN -0.008 8.350 8.380 -0.036 0.000 0.517 116 P HA 0.026 4.435 4.420 -0.019 0.000 0.237 116 P C -1.091 176.198 177.300 -0.018 0.000 1.178 116 P CA 1.472 64.561 63.100 -0.018 0.000 0.766 116 P CB 0.490 32.181 31.700 -0.016 0.000 0.876 117 V N -3.556 116.346 119.914 -0.020 0.000 3.212 117 V HA -0.030 4.079 4.120 -0.018 0.000 0.244 117 V C -0.031 176.051 176.094 -0.021 0.000 1.151 117 V CA 0.118 62.407 62.300 -0.019 0.000 1.119 117 V CB 0.955 32.767 31.823 -0.020 0.000 0.838 117 V HN -0.040 8.067 8.190 -0.021 0.071 0.470 118 G N -2.370 106.415 108.800 -0.024 0.000 2.529 118 G HA2 0.100 4.045 3.960 -0.025 0.000 0.238 118 G HA3 0.100 4.046 3.960 -0.024 0.000 0.238 118 G C -3.084 171.799 174.900 -0.029 0.000 1.207 118 G CA 0.047 45.132 45.100 -0.025 0.000 0.928 118 G HN -0.800 7.475 8.290 -0.025 0.000 0.495 119 E N -2.031 118.151 120.200 -0.031 0.000 2.388 119 E HA 0.419 4.860 4.350 -0.044 -0.117 0.281 119 E C -2.865 173.712 176.600 -0.038 0.000 1.046 119 E CA -1.149 55.228 56.400 -0.039 0.000 0.825 119 E CB 3.095 32.771 29.700 -0.039 0.000 1.243 119 E HN -0.103 8.240 8.360 -0.028 0.000 0.438 120 D N 0.155 120.526 120.400 -0.047 0.000 2.592 120 D HA 0.322 4.942 4.640 -0.033 0.000 0.263 120 D C -2.270 173.996 176.300 -0.057 0.000 1.132 120 D CA -1.090 52.884 54.000 -0.042 0.000 0.996 120 D CB 4.236 45.015 40.800 -0.035 0.000 1.442 120 D HN 0.768 8.981 8.370 -0.058 0.122 0.486 121 Q N -1.794 117.978 119.800 -0.047 0.000 2.565 121 Q HA 0.730 5.155 4.340 -0.084 -0.135 0.294 121 Q C -2.065 173.913 176.000 -0.038 0.000 1.005 121 Q CA -1.411 54.359 55.803 -0.055 0.000 0.771 121 Q CB 4.368 33.083 28.738 -0.039 0.000 1.486 121 Q HN 0.066 8.317 8.270 -0.033 0.000 0.422 122 V N -0.979 118.915 119.914 -0.033 0.000 3.278 122 V HA 0.272 4.400 4.120 0.013 0.000 0.288 122 V C -3.152 172.968 176.094 0.044 0.000 1.514 122 V CA -2.178 60.125 62.300 0.004 0.000 1.051 122 V CB 4.398 36.218 31.823 -0.005 0.000 1.163 122 V HN 0.564 8.727 8.190 -0.046 0.000 0.458 123 N N 1.955 120.702 118.700 0.078 0.000 2.405 123 N HA 0.264 5.223 4.740 0.136 -0.138 0.299 123 N C -1.670 173.954 175.510 0.190 0.000 1.075 123 N CA -1.080 52.045 53.050 0.126 0.000 0.884 123 N CB 1.634 40.176 38.487 0.093 0.000 1.194 123 N HN -0.017 8.403 8.380 0.067 0.000 0.491 124 L N 3.114 124.506 121.223 0.282 0.000 2.325 124 L HA 0.459 5.368 4.340 0.270 -0.407 0.281 124 L C -1.348 175.690 176.870 0.280 0.000 1.004 124 L CA -1.059 53.975 54.840 0.324 0.000 0.823 124 L CB 3.324 45.689 42.059 0.509 0.000 1.236 124 L HN 1.120 9.384 8.230 0.306 0.150 0.415 125 T N 8.601 123.266 114.554 0.185 0.000 2.817 125 T HA 0.164 4.627 4.350 0.187 0.000 0.293 125 T C -1.568 173.202 174.700 0.117 0.000 0.964 125 T CA 0.595 62.787 62.100 0.154 0.000 1.085 125 T CB 0.605 69.531 68.868 0.096 0.000 0.921 125 T HN 0.113 8.446 8.240 0.155 0.000 0.502 126 V N 5.110 125.113 119.914 0.150 0.000 2.919 126 V HA 1.001 5.362 4.120 -0.033 -0.261 0.316 126 V C -1.309 174.813 176.094 0.046 0.000 1.077 126 V CA -3.314 59.022 62.300 0.060 0.000 0.977 126 V CB 3.435 35.335 31.823 0.128 0.000 1.039 126 V HN -0.299 8.017 8.190 0.211 0.000 0.441 127 K N 4.392 124.786 120.400 -0.010 0.000 2.606 127 K HA 0.202 4.709 4.320 0.020 -0.175 0.259 127 K C -2.613 173.968 176.600 -0.030 0.000 1.001 127 K CA -0.546 55.739 56.287 -0.004 0.000 0.881 127 K CB 3.247 35.743 32.500 -0.006 0.000 1.288 127 K HN -0.139 8.075 8.250 -0.061 0.000 0.452 128 V N 6.660 126.564 119.914 -0.017 0.000 2.364 128 V HA 0.560 4.839 4.120 -0.051 -0.190 0.272 128 V C -0.158 175.923 176.094 -0.022 0.000 1.036 128 V CA -1.401 60.882 62.300 -0.029 0.000 0.880 128 V CB 0.282 32.096 31.823 -0.015 0.000 0.991 128 V HN 0.348 8.540 8.190 0.003 0.000 0.460 129 I N 8.209 128.760 120.570 -0.030 0.000 2.797 129 I HA 0.040 4.200 4.170 -0.016 0.000 0.310 129 I C -1.150 174.955 176.117 -0.020 0.000 0.990 129 I CA -1.984 59.302 61.300 -0.023 0.000 1.228 129 I CB 0.707 38.690 38.000 -0.028 0.000 1.406 129 I HN 1.031 9.093 8.210 -0.042 0.123 0.534 130 D N 0.000 120.391 120.400 -0.015 0.000 6.856 130 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 130 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 130 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 130 D HN 0.000 8.362 8.370 -0.013 0.000 0.683