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 2gjy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMGAACNV LFINSVEMES LTGPQAISKA VAETLVADPT PTATIVHFKV DATA SEQUENCE SAQGITLTDN QRKLFFRRHY PLNTVTFCDL DPQERKWTKT DGSGPAKLFG DATA SEQUENCE FVARKQGSTT DNVCHLFAEL DPDQPAAAIV NFVSRVMLGS GQKR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 0.544 116.267 115.700 0.039 0.000 2.667 2 S HA 0.251 4.776 4.470 0.093 0.000 0.292 2 S C -1.553 173.124 174.600 0.129 0.000 1.108 2 S CA -0.744 57.499 58.200 0.072 0.000 0.992 2 S CB 1.235 64.453 63.200 0.030 0.000 1.269 2 S HN -0.251 8.078 8.310 0.032 0.000 0.528 3 H N -3.127 115.932 119.070 -0.019 0.000 3.221 3 H HA 0.256 4.810 4.556 -0.002 0.000 0.324 3 H C -1.966 173.360 175.328 -0.004 0.000 1.212 3 H CA -0.197 55.844 56.048 -0.013 0.000 1.624 3 H CB 0.663 30.408 29.762 -0.028 0.000 1.899 3 H HN 0.028 8.312 8.280 0.008 0.000 0.538 4 M N 3.706 123.207 119.600 -0.166 0.000 2.429 4 M HA 0.048 4.434 4.480 -0.155 0.000 0.221 4 M C -2.082 174.189 176.300 -0.047 0.000 0.942 4 M CA 0.816 56.027 55.300 -0.150 0.000 0.805 4 M CB 1.593 34.078 32.600 -0.190 0.000 2.336 4 M HN 0.489 8.750 8.290 -0.049 0.000 0.447 5 G N 5.583 114.376 108.800 -0.013 0.000 4.359 5 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.184 5 G HA3 -0.017 3.963 3.960 0.033 0.000 0.184 5 G C -1.902 173.014 174.900 0.027 0.000 1.095 5 G CA 0.902 46.011 45.100 0.014 0.000 0.970 5 G HN 0.152 8.437 8.290 -0.009 0.000 0.317 6 A N 0.773 123.635 122.820 0.070 0.000 2.320 6 A HA 0.309 4.620 4.320 -0.016 0.000 0.334 6 A C -2.338 175.303 177.584 0.095 0.000 1.147 6 A CA -0.693 51.382 52.037 0.064 0.000 0.820 6 A CB 1.568 20.688 19.000 0.200 0.000 1.218 6 A HN -0.287 7.921 8.150 0.095 0.000 0.482 7 A N 0.917 123.775 122.820 0.064 0.000 2.480 7 A HA 0.078 4.604 4.320 0.154 -0.113 0.302 7 A C -1.648 175.871 177.584 -0.109 0.000 1.151 7 A CA -0.010 52.113 52.037 0.144 0.000 0.907 7 A CB 0.343 19.549 19.000 0.343 0.000 1.487 7 A HN 0.288 8.423 8.150 -0.024 0.000 0.396 8 C N 0.775 119.866 119.300 -0.348 0.000 2.604 8 C HA 0.522 4.799 4.460 -0.306 0.000 0.416 8 C C -1.262 173.348 174.990 -0.633 0.000 1.566 8 C CA -2.059 56.720 59.018 -0.398 0.000 1.812 8 C CB 3.905 31.535 27.740 -0.183 0.000 2.028 8 C HN 0.948 8.965 8.230 -0.162 0.116 0.489 9 N N -0.753 117.801 118.700 -0.243 0.000 2.284 9 N HA 0.853 5.740 4.740 -0.056 -0.181 0.300 9 N C -1.024 174.519 175.510 0.054 0.000 1.047 9 N CA -0.330 52.687 53.050 -0.055 0.000 0.821 9 N CB 3.027 41.544 38.487 0.051 0.000 1.337 9 N HN -0.267 8.244 8.380 -0.149 -0.221 0.482 10 V N -3.846 116.166 119.914 0.163 0.000 3.182 10 V HA 0.504 4.744 4.120 0.201 0.000 0.308 10 V C -2.813 173.456 176.094 0.292 0.000 1.240 10 V CA -2.757 59.688 62.300 0.242 0.000 1.063 10 V CB 4.285 36.279 31.823 0.285 0.000 1.076 10 V HN 1.095 9.291 8.190 0.200 0.114 0.446 11 L N 0.027 121.426 121.223 0.294 0.000 2.298 11 L HA 0.700 5.359 4.340 0.228 -0.182 0.284 11 L C -1.452 175.507 176.870 0.148 0.000 1.013 11 L CA -2.229 52.725 54.840 0.190 0.000 0.824 11 L CB 2.629 44.722 42.059 0.056 0.000 1.221 11 L HN 0.520 8.816 8.230 0.284 0.105 0.418 12 F N 7.492 127.454 119.950 0.020 0.000 2.495 12 F HA 0.084 4.225 4.527 -0.644 0.000 0.365 12 F C -1.584 173.867 175.800 -0.581 0.000 1.090 12 F CA 0.986 58.803 58.000 -0.305 0.000 1.235 12 F CB 1.578 40.504 39.000 -0.123 0.000 1.119 12 F HN 0.987 9.400 8.300 0.363 0.105 0.562 13 I N 7.367 127.081 120.570 -1.426 0.000 4.728 13 I HA 0.030 3.633 4.170 -0.946 0.000 0.233 13 I C -0.529 174.938 176.117 -1.082 0.000 1.004 13 I CA -0.895 59.697 61.300 -1.180 0.000 1.677 13 I CB 1.074 38.311 38.000 -1.271 0.000 1.509 13 I HN 0.035 7.066 8.210 -1.964 0.000 0.463 14 N N -3.831 114.211 118.700 -1.097 0.000 3.452 14 N HA 0.142 4.420 4.740 -0.771 0.000 0.231 14 N C -2.328 172.625 175.510 -0.928 0.000 1.264 14 N CA -0.060 52.517 53.050 -0.789 0.000 0.928 14 N CB 3.348 41.606 38.487 -0.381 0.000 1.547 14 N HN -0.429 7.309 8.380 -1.070 0.000 0.509 15 S N 1.151 116.230 115.700 -1.036 0.000 2.410 15 S HA 0.374 4.318 4.470 -1.137 -0.156 0.304 15 S C 0.044 174.371 174.600 -0.455 0.000 1.095 15 S CA -0.691 56.902 58.200 -1.012 0.000 1.089 15 S CB 0.523 63.133 63.200 -0.984 0.000 0.968 15 S HN 0.232 8.124 8.310 -0.697 0.000 0.480 16 V N 1.158 120.854 119.914 -0.363 0.000 2.313 16 V HA 0.408 4.423 4.120 -0.176 0.000 0.278 16 V C -1.156 174.850 176.094 -0.147 0.000 1.017 16 V CA -1.978 60.196 62.300 -0.209 0.000 0.823 16 V CB 1.023 32.742 31.823 -0.174 0.000 1.010 16 V HN 0.783 8.726 8.190 -0.411 0.000 0.443 17 E N 7.941 128.077 120.200 -0.106 0.000 2.465 17 E HA -0.225 4.247 4.350 -0.054 -0.154 0.260 17 E C -0.606 175.965 176.600 -0.048 0.000 0.980 17 E CA 1.842 58.205 56.400 -0.061 0.000 0.927 17 E CB 0.493 30.170 29.700 -0.038 0.000 0.934 17 E HN 0.549 8.847 8.360 -0.103 0.000 0.459 18 M N 4.487 124.067 119.600 -0.033 0.000 2.545 18 M HA 0.043 4.504 4.480 -0.032 0.000 0.264 18 M C -0.745 175.545 176.300 -0.017 0.000 1.155 18 M CA -0.640 54.645 55.300 -0.026 0.000 1.162 18 M CB 1.183 33.771 32.600 -0.020 0.000 1.330 18 M HN 0.519 8.795 8.290 -0.025 0.000 0.479 19 E N -2.698 117.496 120.200 -0.010 0.000 2.309 19 E HA -0.213 4.136 4.350 -0.001 0.000 0.250 19 E C -1.551 175.047 176.600 -0.003 0.000 1.120 19 E CA 0.645 57.042 56.400 -0.005 0.000 0.730 19 E CB -1.403 28.293 29.700 -0.008 0.000 1.271 19 E HN -0.417 7.939 8.360 -0.007 0.000 0.396 20 S N -2.625 113.076 115.700 0.001 0.000 3.634 20 S HA -0.395 4.202 4.470 0.005 -0.124 0.501 20 S C -0.854 173.741 174.600 -0.008 0.000 0.789 20 S CA 0.567 58.767 58.200 0.000 0.000 1.378 20 S CB -0.286 62.914 63.200 0.001 0.000 0.896 20 S HN 0.029 8.342 8.310 0.006 0.000 0.703 21 L N 4.688 125.904 121.223 -0.012 0.000 2.370 21 L HA 0.010 4.338 4.340 -0.020 0.000 0.191 21 L C 0.220 177.070 176.870 -0.033 0.000 1.203 21 L CA 2.649 57.476 54.840 -0.021 0.000 0.825 21 L CB 0.677 42.723 42.059 -0.022 0.000 1.048 21 L HN 0.196 8.421 8.230 -0.007 0.000 0.487 22 T N -5.695 108.832 114.554 -0.045 0.000 3.640 22 T HA -0.074 4.234 4.350 -0.070 0.000 0.174 22 T C -0.187 174.440 174.700 -0.122 0.000 0.678 22 T CA 0.865 62.916 62.100 -0.081 0.000 0.919 22 T CB 0.074 68.885 68.868 -0.095 0.000 0.858 22 T HN -0.302 7.916 8.240 -0.036 0.000 0.292 23 G N 0.346 109.045 108.800 -0.167 0.000 4.314 23 G HA2 0.054 3.977 3.960 -0.061 0.000 0.131 23 G HA3 0.054 3.711 3.960 -0.504 0.000 0.131 23 G C -2.316 172.438 174.900 -0.243 0.000 1.870 23 G CA 0.948 45.897 45.100 -0.253 0.000 0.933 23 G HN -0.466 7.735 8.290 -0.148 0.000 0.294 24 P HA 0.057 4.582 4.420 0.175 0.000 0.234 24 P C -0.604 176.693 177.300 -0.004 0.000 1.167 24 P CA 1.174 64.208 63.100 -0.109 0.000 0.763 24 P CB 0.226 31.834 31.700 -0.154 0.000 0.835 25 Q N -3.986 115.788 119.800 -0.042 0.000 2.392 25 Q HA 0.090 4.431 4.340 0.000 0.000 0.219 25 Q C 1.169 177.166 176.000 -0.004 0.000 0.895 25 Q CA 1.021 56.815 55.803 -0.016 0.000 0.929 25 Q CB 0.200 28.918 28.738 -0.032 0.000 1.077 25 Q HN 0.053 8.219 8.270 -0.093 0.048 0.532 26 A N 1.645 124.465 122.820 -0.001 0.000 1.930 26 A HA -0.216 4.097 4.320 -0.012 0.000 0.217 26 A C 1.871 179.462 177.584 0.011 0.000 1.175 26 A CA 3.272 55.312 52.037 0.004 0.000 0.627 26 A CB -0.809 18.200 19.000 0.015 0.000 0.815 26 A HN -0.234 7.790 8.150 -0.010 0.120 0.443 27 I N -2.965 117.638 120.570 0.055 0.000 2.286 27 I HA -0.345 3.836 4.170 0.018 0.000 0.248 27 I C 1.914 178.047 176.117 0.025 0.000 1.115 27 I CA 2.274 63.606 61.300 0.053 0.000 1.392 27 I CB -0.983 37.093 38.000 0.125 0.000 1.065 27 I HN -0.427 7.840 8.210 0.095 0.000 0.418 28 S N 0.654 116.370 115.700 0.028 0.000 2.362 28 S HA -0.219 4.262 4.470 0.019 0.000 0.221 28 S C 1.854 176.452 174.600 -0.002 0.000 1.032 28 S CA 2.725 60.934 58.200 0.016 0.000 0.973 28 S CB 0.133 63.344 63.200 0.018 0.000 0.849 28 S HN -0.832 7.362 8.310 0.031 0.135 0.465 29 K N 1.675 122.069 120.400 -0.009 0.000 2.442 29 K HA -0.265 4.044 4.320 -0.018 0.000 0.198 29 K C 0.677 177.257 176.600 -0.035 0.000 1.042 29 K CA 2.151 58.426 56.287 -0.020 0.000 0.958 29 K CB -0.165 32.323 32.500 -0.020 0.000 0.766 29 K HN 0.177 8.320 8.250 -0.005 0.104 0.474 30 A N -2.768 120.027 122.820 -0.042 0.000 1.938 30 A HA 0.008 4.277 4.320 -0.084 0.000 0.207 30 A C 1.840 179.389 177.584 -0.058 0.000 1.292 30 A CA 1.652 53.646 52.037 -0.072 0.000 0.700 30 A CB 0.926 19.864 19.000 -0.103 0.000 0.947 30 A HN -0.299 7.802 8.150 -0.031 0.030 0.476 31 V N 1.239 121.133 119.914 -0.034 0.000 2.332 31 V HA -0.584 3.538 4.120 0.003 0.000 0.248 31 V C 1.555 177.651 176.094 0.004 0.000 1.055 31 V CA 4.673 66.971 62.300 -0.003 0.000 1.038 31 V CB -0.040 31.791 31.823 0.014 0.000 0.651 31 V HN 0.647 8.700 8.190 -0.027 0.121 0.450 32 A N -3.372 119.444 122.820 -0.006 0.000 2.119 32 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 32 A C 0.554 178.129 177.584 -0.016 0.000 1.152 32 A CA 2.425 54.456 52.037 -0.009 0.000 0.708 32 A CB -0.428 18.567 19.000 -0.009 0.000 0.805 32 A HN 0.286 8.312 8.150 -0.009 0.118 0.460 33 E N -4.176 116.010 120.200 -0.023 0.000 2.569 33 E HA 0.165 4.500 4.350 -0.025 0.000 0.205 33 E C -0.574 176.009 176.600 -0.029 0.000 1.006 33 E CA 0.132 56.514 56.400 -0.030 0.000 0.985 33 E CB 0.429 30.105 29.700 -0.040 0.000 1.060 33 E HN -0.417 7.756 8.360 -0.028 0.171 0.460 34 T N -0.399 114.152 114.554 -0.005 0.000 3.434 34 T HA 0.096 4.464 4.350 0.031 0.000 0.279 34 T C -0.240 174.528 174.700 0.113 0.000 0.955 34 T CA 1.990 64.116 62.100 0.043 0.000 1.048 34 T CB 1.857 70.725 68.868 0.001 0.000 1.186 34 T HN -0.415 7.650 8.240 -0.002 0.174 0.485 35 L N -0.647 120.619 121.223 0.071 0.000 2.201 35 L HA -0.182 4.096 4.340 -0.103 0.000 0.212 35 L C 1.140 177.953 176.870 -0.095 0.000 1.105 35 L CA 2.494 57.319 54.840 -0.025 0.000 0.775 35 L CB 0.269 42.323 42.059 -0.009 0.000 0.913 35 L HN 0.031 8.187 8.230 0.055 0.107 0.440 36 V N -4.736 115.149 119.914 -0.049 0.000 3.605 36 V HA -0.039 4.037 4.120 -0.074 0.000 0.284 36 V C -0.472 175.599 176.094 -0.038 0.000 1.386 36 V CA -0.803 61.465 62.300 -0.053 0.000 1.053 36 V CB 0.496 32.295 31.823 -0.040 0.000 0.857 36 V HN -0.707 7.452 8.190 -0.023 0.018 0.436 37 A N 0.628 123.436 122.820 -0.021 0.000 2.540 37 A HA -0.202 4.108 4.320 -0.017 0.000 0.268 37 A C -1.489 176.087 177.584 -0.014 0.000 1.061 37 A CA 0.856 52.886 52.037 -0.011 0.000 0.821 37 A CB -0.141 18.863 19.000 0.007 0.000 0.970 37 A HN -0.434 7.558 8.150 -0.008 0.154 0.524 38 D N 3.309 123.699 120.400 -0.017 0.000 2.440 38 D HA 0.208 4.898 4.640 -0.017 -0.060 0.239 38 D C -1.659 174.635 176.300 -0.010 0.000 1.084 38 D CA -1.961 52.029 54.000 -0.017 0.000 0.843 38 D CB 1.072 41.859 40.800 -0.022 0.000 1.097 38 D HN -0.067 8.292 8.370 -0.018 0.000 0.531 39 P HA 0.111 4.526 4.420 -0.008 0.000 0.274 39 P C -1.003 176.303 177.300 0.010 0.000 1.231 39 P CA -0.446 62.654 63.100 -0.000 0.000 0.790 39 P CB 1.670 33.374 31.700 0.006 0.000 0.951 40 T N 2.456 117.018 114.554 0.012 0.000 2.897 40 T HA 0.130 4.557 4.350 0.056 -0.043 0.294 40 T C -0.981 173.777 174.700 0.095 0.000 1.004 40 T CA -2.005 60.123 62.100 0.047 0.000 1.106 40 T CB 0.749 69.615 68.868 -0.004 0.000 0.949 40 T HN -0.058 8.181 8.240 -0.003 0.000 0.520 41 P HA 0.217 4.697 4.420 0.100 0.000 0.274 41 P C -1.763 175.668 177.300 0.218 0.000 1.231 41 P CA -0.865 62.317 63.100 0.137 0.000 0.790 41 P CB 0.745 32.490 31.700 0.076 0.000 0.951 42 T N -2.516 112.139 114.554 0.168 0.000 2.779 42 T HA -0.075 4.401 4.350 0.210 0.000 0.296 42 T C 0.092 174.912 174.700 0.200 0.000 0.938 42 T CA -0.767 61.443 62.100 0.184 0.000 1.119 42 T CB 0.008 68.953 68.868 0.129 0.000 0.891 42 T HN -0.151 8.167 8.240 0.131 0.000 0.526 43 A N 6.222 129.198 122.820 0.260 0.000 2.438 43 A HA 0.053 4.569 4.320 0.012 -0.188 0.280 43 A C -0.591 177.092 177.584 0.166 0.000 1.160 43 A CA -0.153 51.998 52.037 0.189 0.000 0.821 43 A CB 0.247 19.504 19.000 0.428 0.000 1.101 43 A HN 0.292 8.638 8.150 0.327 0.000 0.515 44 T N 5.004 119.658 114.554 0.167 0.000 2.856 44 T HA 0.277 4.858 4.350 0.166 -0.132 0.283 44 T C -0.731 174.102 174.700 0.223 0.000 1.008 44 T CA -1.797 60.416 62.100 0.188 0.000 0.997 44 T CB 2.625 71.600 68.868 0.179 0.000 0.992 44 T HN -0.177 8.173 8.240 0.182 0.000 0.454 45 I N 8.864 129.552 120.570 0.197 0.000 2.436 45 I HA 0.143 4.608 4.170 0.216 -0.166 0.289 45 I C -0.654 175.610 176.117 0.245 0.000 1.083 45 I CA 0.795 62.219 61.300 0.206 0.000 1.372 45 I CB -0.472 37.625 38.000 0.162 0.000 1.408 45 I HN -0.096 8.445 8.210 0.169 -0.230 0.516 46 V N 1.408 121.505 119.914 0.305 0.000 3.019 46 V HA 1.053 5.595 4.120 0.279 -0.255 0.317 46 V C -1.379 174.902 176.094 0.312 0.000 1.094 46 V CA -3.866 58.636 62.300 0.337 0.000 1.000 46 V CB 3.684 35.798 31.823 0.485 0.000 1.060 46 V HN 1.086 9.349 8.190 0.311 0.113 0.443 47 H N 2.544 121.717 119.070 0.172 0.000 2.638 47 H HA 0.579 5.435 4.556 0.166 -0.201 0.303 47 H C -1.375 174.047 175.328 0.156 0.000 1.034 47 H CA -2.099 54.036 56.048 0.146 0.000 1.225 47 H CB 1.952 31.759 29.762 0.075 0.000 1.394 47 H HN 0.076 8.535 8.280 0.297 0.000 0.477 48 F N 9.820 129.725 119.950 -0.076 0.000 2.434 48 F HA 0.368 5.076 4.527 0.020 -0.169 0.358 48 F C -1.708 174.094 175.800 0.003 0.000 1.136 48 F CA -0.213 57.769 58.000 -0.030 0.000 1.157 48 F CB 0.916 39.877 39.000 -0.065 0.000 1.167 48 F HN 0.717 8.920 8.300 0.023 0.111 0.539 49 K N 7.959 128.407 120.400 0.080 0.000 2.182 49 K HA 0.416 4.966 4.320 0.199 -0.111 0.262 49 K C -2.398 174.274 176.600 0.120 0.000 0.957 49 K CA -1.361 55.014 56.287 0.146 0.000 0.842 49 K CB 3.240 35.826 32.500 0.144 0.000 1.099 49 K HN 0.777 8.958 8.250 -0.116 0.000 0.438 50 V N 7.102 127.148 119.914 0.219 0.000 2.349 50 V HA 0.318 4.640 4.120 0.082 -0.153 0.284 50 V C -1.776 174.403 176.094 0.141 0.000 1.014 50 V CA -0.989 61.415 62.300 0.174 0.000 0.826 50 V CB 1.271 33.225 31.823 0.219 0.000 1.009 50 V HN 0.409 8.762 8.190 0.273 0.000 0.431 51 S N 6.680 122.433 115.700 0.088 0.000 2.756 51 S HA 0.264 4.778 4.470 0.072 0.000 0.303 51 S C -1.338 173.295 174.600 0.055 0.000 1.135 51 S CA -1.872 56.372 58.200 0.073 0.000 1.066 51 S CB 1.823 65.068 63.200 0.075 0.000 1.008 51 S HN 0.627 8.869 8.310 0.072 0.111 0.482 52 A N 7.402 130.247 122.820 0.041 0.000 1.897 52 A HA -0.349 3.984 4.320 0.021 0.000 0.251 52 A C -0.564 177.034 177.584 0.024 0.000 1.288 52 A CA 1.028 53.081 52.037 0.028 0.000 0.747 52 A CB -0.903 18.113 19.000 0.027 0.000 1.182 52 A HN 0.470 8.646 8.150 0.044 0.000 0.292 53 Q N -0.907 118.900 119.800 0.011 0.000 2.439 53 Q HA -0.339 3.994 4.340 -0.012 0.000 0.361 53 Q C -1.667 174.347 176.000 0.024 0.000 1.408 53 Q CA 0.368 56.175 55.803 0.006 0.000 1.052 53 Q CB -0.259 28.484 28.738 0.008 0.000 1.233 53 Q HN 0.267 8.539 8.270 0.003 0.000 0.347 54 G N 0.110 108.924 108.800 0.023 0.000 2.532 54 G HA2 0.146 4.145 3.960 0.065 0.000 0.300 54 G HA3 0.146 4.207 3.960 0.064 -0.063 0.300 54 G C -2.312 172.602 174.900 0.024 0.000 1.911 54 G CA -0.096 45.032 45.100 0.048 0.000 0.948 54 G HN -0.420 7.878 8.290 0.013 0.000 0.453 55 I N 6.459 127.016 120.570 -0.022 0.000 2.371 55 I HA 0.896 5.250 4.170 -0.170 -0.287 0.290 55 I C -0.686 175.370 176.117 -0.102 0.000 1.028 55 I CA -3.341 57.861 61.300 -0.164 0.000 1.345 55 I CB -0.495 37.306 38.000 -0.332 0.000 1.407 55 I HN 0.564 8.668 8.210 -0.001 0.107 0.501 56 T N 9.929 124.400 114.554 -0.138 0.000 2.807 56 T HA 0.652 5.231 4.350 0.044 -0.203 0.279 56 T C -1.150 173.498 174.700 -0.087 0.000 0.993 56 T CA -0.387 61.696 62.100 -0.028 0.000 0.970 56 T CB 2.241 71.142 68.868 0.056 0.000 0.950 56 T HN 0.799 8.816 8.240 -0.186 0.112 0.441 57 L N 8.492 129.731 121.223 0.026 0.000 2.388 57 L HA 0.641 5.251 4.340 0.092 -0.215 0.267 57 L C -1.326 175.590 176.870 0.077 0.000 0.995 57 L CA -1.143 53.765 54.840 0.113 0.000 0.864 57 L CB 2.049 44.273 42.059 0.274 0.000 1.216 57 L HN 0.924 9.209 8.230 0.091 0.000 0.430 58 T N -0.144 114.430 114.554 0.033 0.000 2.859 58 T HA 0.270 4.437 4.350 -0.304 0.000 0.281 58 T C -1.048 173.589 174.700 -0.106 0.000 1.005 58 T CA -2.473 59.547 62.100 -0.133 0.000 1.025 58 T CB 2.062 70.864 68.868 -0.111 0.000 0.977 58 T HN -0.083 8.222 8.240 0.109 0.000 0.458 59 D N 3.322 123.530 120.400 -0.320 0.000 2.342 59 D HA -0.141 4.494 4.640 -0.009 0.000 0.260 59 D C -1.055 175.204 176.300 -0.068 0.000 1.278 59 D CA -0.028 53.858 54.000 -0.190 0.000 0.910 59 D CB -0.990 39.597 40.800 -0.354 0.000 1.079 59 D HN 0.436 8.493 8.370 -0.522 0.000 0.496 60 N N 2.780 121.499 118.700 0.033 0.000 2.205 60 N HA -0.003 4.734 4.740 -0.005 0.000 0.201 60 N C 0.588 176.133 175.510 0.059 0.000 1.128 60 N CA 0.179 53.252 53.050 0.037 0.000 0.867 60 N CB 1.117 39.649 38.487 0.076 0.000 0.996 60 N HN 0.115 8.553 8.380 0.098 0.000 0.503 61 Q N 0.213 120.061 119.800 0.081 0.000 1.890 61 Q HA -0.153 4.242 4.340 0.090 0.000 0.208 61 Q C 0.559 176.595 176.000 0.060 0.000 0.982 61 Q CA 2.109 57.964 55.803 0.086 0.000 0.856 61 Q CB 0.760 29.567 28.738 0.114 0.000 0.915 61 Q HN -0.518 7.811 8.270 0.098 0.000 0.427 62 R N -3.466 117.067 120.500 0.054 0.000 2.416 62 R HA 0.057 4.414 4.340 0.030 0.000 0.247 62 R C -1.880 174.442 176.300 0.036 0.000 1.178 62 R CA 0.148 56.272 56.100 0.041 0.000 1.278 62 R CB 0.148 30.477 30.300 0.047 0.000 1.386 62 R HN 0.244 8.553 8.270 0.065 0.000 0.765 63 K N -0.864 119.548 120.400 0.020 0.000 4.361 63 K HA -0.316 4.298 4.320 -0.027 -0.310 0.294 63 K C -0.515 176.111 176.600 0.045 0.000 0.970 63 K CA 0.729 57.022 56.287 0.010 0.000 0.913 63 K CB -1.360 31.147 32.500 0.013 0.000 1.583 63 K HN 0.139 8.394 8.250 0.008 0.000 0.438 64 L N -0.349 120.918 121.223 0.073 0.000 2.262 64 L HA 0.015 4.418 4.340 0.106 0.000 0.197 64 L C -0.143 176.850 176.870 0.205 0.000 1.073 64 L CA 1.376 56.300 54.840 0.139 0.000 0.800 64 L CB 0.903 43.069 42.059 0.178 0.000 0.987 64 L HN 0.096 8.355 8.230 0.049 0.000 0.470 65 F N -6.790 113.131 119.950 -0.047 0.000 2.626 65 F HA 0.250 4.794 4.527 0.029 0.000 0.311 65 F C -1.820 174.012 175.800 0.055 0.000 1.088 65 F CA -3.021 54.968 58.000 -0.018 0.000 0.949 65 F CB 1.428 40.347 39.000 -0.136 0.000 1.322 65 F HN -0.935 7.459 8.300 0.157 0.000 0.461 66 F N 1.288 121.050 119.950 -0.312 0.000 2.460 66 F HA -0.168 4.178 4.527 -0.302 0.000 0.292 66 F C -0.426 174.991 175.800 -0.637 0.000 1.280 66 F CA 0.873 58.661 58.000 -0.352 0.000 1.306 66 F CB 1.678 40.611 39.000 -0.111 0.000 1.316 66 F HN -0.158 8.301 8.300 0.265 0.000 0.523 67 R N -0.865 119.175 120.500 -0.766 0.000 2.532 67 R HA 0.489 4.729 4.340 -0.463 -0.178 0.295 67 R C -0.626 175.644 176.300 -0.050 0.000 0.968 67 R CA -0.967 54.851 56.100 -0.471 0.000 0.916 67 R CB 2.080 32.065 30.300 -0.526 0.000 1.124 67 R HN -0.057 7.225 8.270 -1.647 0.000 0.463 68 R N -0.105 120.465 120.500 0.117 0.000 2.892 68 R HA 0.371 4.787 4.340 0.126 0.000 0.265 68 R C -1.699 174.679 176.300 0.130 0.000 1.025 68 R CA -1.724 54.476 56.100 0.166 0.000 0.982 68 R CB 4.102 34.581 30.300 0.297 0.000 1.185 68 R HN 0.484 8.839 8.270 0.142 0.000 0.484 69 H N 0.464 119.479 119.070 -0.093 0.000 2.800 69 H HA 0.946 5.732 4.556 -0.009 -0.236 0.322 69 H C -1.462 173.732 175.328 -0.224 0.000 0.979 69 H CA -2.299 53.692 56.048 -0.094 0.000 1.277 69 H CB 1.312 31.012 29.762 -0.103 0.000 1.484 69 H HN 0.378 8.426 8.280 -0.387 0.000 0.512 70 Y N 4.914 125.165 120.300 -0.081 0.000 2.491 70 Y HA 0.253 4.746 4.550 -0.095 0.000 0.334 70 Y C -1.675 174.185 175.900 -0.067 0.000 0.969 70 Y CA -2.728 55.324 58.100 -0.079 0.000 1.241 70 Y CB 0.584 39.023 38.460 -0.036 0.000 1.105 70 Y HN 0.950 9.255 8.280 0.210 0.101 0.503 71 P HA 0.106 4.673 4.420 0.053 -0.115 0.268 71 P C 0.659 177.980 177.300 0.034 0.000 1.205 71 P CA -0.375 62.758 63.100 0.056 0.000 0.771 71 P CB 1.125 32.862 31.700 0.062 0.000 0.858 72 L N 2.289 123.512 121.223 -0.000 0.000 2.351 72 L HA -0.389 3.917 4.340 -0.057 0.000 0.220 72 L C 0.860 177.736 176.870 0.011 0.000 1.127 72 L CA 2.337 57.163 54.840 -0.023 0.000 0.786 72 L CB -0.467 41.567 42.059 -0.042 0.000 0.914 72 L HN 0.342 8.461 8.230 -0.003 0.110 0.443 73 N N -3.762 114.954 118.700 0.027 0.000 2.258 73 N HA -0.279 4.482 4.740 0.034 0.000 0.187 73 N C 0.910 176.455 175.510 0.058 0.000 1.012 73 N CA 2.344 55.417 53.050 0.039 0.000 0.870 73 N CB 0.434 38.944 38.487 0.038 0.000 0.977 73 N HN -0.154 8.188 8.380 0.027 0.054 0.434 74 T N -3.864 110.735 114.554 0.075 0.000 2.953 74 T HA 0.036 4.612 4.350 0.108 -0.161 0.247 74 T C 0.791 175.571 174.700 0.132 0.000 1.029 74 T CA 1.903 64.073 62.100 0.116 0.000 1.144 74 T CB 1.379 70.348 68.868 0.168 0.000 0.870 74 T HN -0.001 8.127 8.240 0.068 0.152 0.446 75 V N 3.914 123.878 119.914 0.084 0.000 2.356 75 V HA -0.185 4.229 4.120 0.179 -0.187 0.244 75 V C 0.497 176.651 176.094 0.100 0.000 1.120 75 V CA 0.806 63.142 62.300 0.060 0.000 1.181 75 V CB -1.184 30.524 31.823 -0.191 0.000 1.244 75 V HN -0.661 7.488 8.190 0.044 0.067 0.487 76 T N 5.075 119.733 114.554 0.173 0.000 2.701 76 T HA -0.190 4.246 4.350 0.143 0.000 0.263 76 T C 0.071 174.956 174.700 0.308 0.000 1.040 76 T CA 1.935 64.151 62.100 0.192 0.000 1.147 76 T CB 0.878 69.849 68.868 0.171 0.000 0.865 76 T HN 0.114 8.450 8.240 0.200 0.024 0.426 77 F N 2.732 122.747 119.950 0.108 0.000 2.518 77 F HA 0.323 4.896 4.527 0.078 0.000 0.323 77 F C -2.178 173.733 175.800 0.184 0.000 1.129 77 F CA -1.002 57.065 58.000 0.111 0.000 0.920 77 F CB 3.441 42.499 39.000 0.097 0.000 1.160 77 F HN -0.790 7.754 8.300 0.405 0.000 0.440 78 C N 5.202 124.430 119.300 -0.120 0.000 3.287 78 C HA 0.581 5.355 4.460 0.281 -0.145 0.260 78 C C -2.128 172.784 174.990 -0.130 0.000 1.133 78 C CA -2.152 56.888 59.018 0.037 0.000 1.402 78 C CB 1.735 29.510 27.740 0.058 0.000 1.832 78 C HN 0.643 8.630 8.230 -0.405 0.000 0.509 79 D N 1.725 122.053 120.400 -0.121 0.000 2.531 79 D HA 0.417 4.975 4.640 -0.136 0.000 0.244 79 D C -0.956 175.391 176.300 0.078 0.000 1.090 79 D CA -1.358 52.566 54.000 -0.126 0.000 0.989 79 D CB 3.892 44.495 40.800 -0.329 0.000 1.433 79 D HN -0.335 8.041 8.370 0.010 0.000 0.492 80 L N -0.969 120.289 121.223 0.058 0.000 2.472 80 L HA -0.244 4.235 4.340 0.232 0.000 0.273 80 L C 0.032 176.973 176.870 0.118 0.000 1.254 80 L CA 0.551 55.466 54.840 0.124 0.000 0.823 80 L CB 0.262 42.360 42.059 0.065 0.000 1.096 80 L HN 0.182 8.404 8.230 -0.013 0.000 0.521 81 D N 0.880 121.353 120.400 0.121 0.000 2.425 81 D HA 0.030 4.727 4.640 0.095 0.000 0.247 81 D C 0.238 176.586 176.300 0.080 0.000 1.147 81 D CA -1.148 52.908 54.000 0.094 0.000 0.879 81 D CB 1.500 42.351 40.800 0.084 0.000 1.179 81 D HN -0.517 7.937 8.370 0.140 0.000 0.456 82 P HA -0.083 4.379 4.420 0.070 0.000 0.222 82 P C -0.142 177.188 177.300 0.050 0.000 1.153 82 P CA 1.683 64.825 63.100 0.070 0.000 0.798 82 P CB 0.124 31.871 31.700 0.078 0.000 0.796 83 Q N -3.038 116.789 119.800 0.046 0.000 2.541 83 Q HA -0.132 4.225 4.340 0.028 0.000 0.215 83 Q C -0.209 175.812 176.000 0.034 0.000 0.977 83 Q CA -0.095 55.728 55.803 0.034 0.000 0.934 83 Q CB -0.371 28.385 28.738 0.030 0.000 0.988 83 Q HN -0.715 7.822 8.270 0.049 -0.237 0.521 84 E N -4.846 115.379 120.200 0.042 0.000 2.269 84 E HA -0.424 3.955 4.350 0.048 0.000 0.223 84 E C -1.059 175.566 176.600 0.041 0.000 1.244 84 E CA 1.304 57.729 56.400 0.041 0.000 0.713 84 E CB -2.360 27.359 29.700 0.032 0.000 1.178 84 E HN -0.603 7.663 8.360 0.048 0.123 0.370 85 R N -2.284 118.246 120.500 0.050 0.000 2.797 85 R HA 0.208 4.572 4.340 0.038 0.000 0.251 85 R C -1.945 174.401 176.300 0.077 0.000 1.107 85 R CA -0.898 55.232 56.100 0.051 0.000 1.084 85 R CB 3.091 33.417 30.300 0.042 0.000 1.205 85 R HN 0.122 8.808 8.270 0.056 -0.383 0.515 86 K N -2.388 118.059 120.400 0.078 0.000 2.340 86 K HA 0.198 4.716 4.320 0.151 -0.107 0.244 86 K C -1.473 175.222 176.600 0.159 0.000 0.973 86 K CA -1.293 55.067 56.287 0.122 0.000 0.828 86 K CB 2.394 34.952 32.500 0.095 0.000 1.226 86 K HN -0.002 8.280 8.250 0.053 0.000 0.437 87 W N 2.581 123.886 121.300 0.008 0.000 2.124 87 W HA -0.072 4.569 4.660 -0.032 0.000 0.356 87 W C 0.686 177.203 176.519 -0.004 0.000 1.302 87 W CA 0.132 57.471 57.345 -0.011 0.000 1.293 87 W CB 1.256 30.712 29.460 -0.008 0.000 1.199 87 W HN -0.121 8.271 8.180 0.353 0.000 0.606 88 T N 2.273 116.176 114.554 -1.085 0.000 3.722 88 T HA -0.214 3.848 4.350 -0.481 0.000 0.247 88 T C -0.697 173.636 174.700 -0.611 0.000 1.004 88 T CA -0.410 61.157 62.100 -0.888 0.000 0.947 88 T CB -1.929 66.297 68.868 -1.070 0.000 1.114 88 T HN 0.432 7.407 8.240 -2.109 0.000 0.633 89 K N -3.194 117.043 120.400 -0.273 0.000 5.226 89 K HA -0.538 4.031 4.320 0.129 -0.171 0.572 89 K C 0.388 177.113 176.600 0.209 0.000 2.579 89 K CA 0.731 57.035 56.287 0.028 0.000 2.030 89 K CB -0.406 32.087 32.500 -0.011 0.000 2.527 89 K HN -0.299 7.727 8.250 -0.171 0.122 0.150 90 T N 1.366 116.083 114.554 0.272 0.000 2.720 90 T HA -0.338 4.256 4.350 0.407 0.000 0.268 90 T C -0.482 174.357 174.700 0.231 0.000 1.037 90 T CA 2.912 65.187 62.100 0.292 0.000 1.144 90 T CB 0.429 69.415 68.868 0.197 0.000 0.864 90 T HN 0.232 8.602 8.240 0.217 0.000 0.444 91 D N -2.126 118.357 120.400 0.139 0.000 2.729 91 D HA -0.007 4.681 4.640 0.081 0.000 0.140 91 D C -0.680 175.654 176.300 0.056 0.000 1.073 91 D CA 0.574 54.630 54.000 0.093 0.000 1.511 91 D CB -0.341 40.520 40.800 0.101 0.000 1.590 91 D HN -0.409 8.011 8.370 0.115 0.019 0.741 92 G N 4.572 113.389 108.800 0.028 0.000 2.675 92 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.196 92 G HA3 -0.384 3.586 3.960 0.017 0.000 0.196 92 G C -0.920 173.994 174.900 0.023 0.000 0.679 92 G CA 0.284 45.394 45.100 0.015 0.000 0.886 92 G HN 0.266 8.563 8.290 0.012 0.000 0.320 93 S N 1.113 116.822 115.700 0.015 0.000 3.098 93 S HA -0.270 4.209 4.470 0.015 0.000 0.854 93 S C -0.782 173.841 174.600 0.038 0.000 1.004 93 S CA 0.370 58.583 58.200 0.022 0.000 1.292 93 S CB 0.556 63.769 63.200 0.021 0.000 0.932 93 S HN 0.158 8.470 8.310 0.003 0.000 0.283 94 G N 0.876 109.700 108.800 0.041 0.000 2.237 94 G HA2 -0.094 3.898 3.960 0.054 0.000 0.234 94 G HA3 -0.094 3.910 3.960 0.073 0.000 0.234 94 G C -3.317 171.628 174.900 0.074 0.000 1.842 94 G CA -0.640 44.496 45.100 0.061 0.000 1.208 94 G HN -0.183 8.126 8.290 0.031 0.000 0.644 95 P HA 0.085 4.545 4.420 0.066 0.000 0.276 95 P C -1.567 175.789 177.300 0.093 0.000 1.243 95 P CA -0.413 62.727 63.100 0.065 0.000 0.768 95 P CB 0.792 32.517 31.700 0.040 0.000 0.856 96 A N 3.274 126.175 122.820 0.134 0.000 2.374 96 A HA 0.192 4.584 4.320 0.121 0.000 0.305 96 A C -1.554 176.137 177.584 0.177 0.000 1.053 96 A CA -1.490 50.642 52.037 0.158 0.000 0.726 96 A CB 2.114 21.236 19.000 0.204 0.000 1.229 96 A HN -0.187 8.051 8.150 0.147 0.000 0.431 97 K N 1.267 121.754 120.400 0.145 0.000 2.402 97 K HA -0.246 4.151 4.320 0.128 0.000 0.265 97 K C -1.225 175.504 176.600 0.214 0.000 0.978 97 K CA 1.374 57.751 56.287 0.150 0.000 0.913 97 K CB 0.764 33.332 32.500 0.112 0.000 0.954 97 K HN 0.023 8.503 8.250 0.117 -0.159 0.511 98 L N -0.344 121.000 121.223 0.202 0.000 2.346 98 L HA 0.727 5.334 4.340 0.193 -0.151 0.276 98 L C -1.974 175.043 176.870 0.245 0.000 1.006 98 L CA -1.199 53.762 54.840 0.202 0.000 0.817 98 L CB 3.463 45.624 42.059 0.169 0.000 1.272 98 L HN -0.480 7.847 8.230 0.162 0.000 0.421 99 F N 2.808 122.781 119.950 0.040 0.000 2.650 99 F HA 0.541 5.083 4.527 0.026 0.000 0.310 99 F C -2.903 172.926 175.800 0.048 0.000 1.112 99 F CA -1.382 56.637 58.000 0.032 0.000 0.986 99 F CB 3.115 42.121 39.000 0.011 0.000 1.285 99 F HN 0.961 9.263 8.300 0.003 0.000 0.440 100 G N -0.565 108.211 108.800 -0.041 0.000 2.798 100 G HA2 0.838 4.601 3.960 -0.418 0.000 0.286 100 G HA3 0.838 4.711 3.960 -0.217 -0.043 0.286 100 G C -3.342 171.621 174.900 0.105 0.000 1.389 100 G CA -1.192 43.796 45.100 -0.187 0.000 0.894 100 G HN -0.149 8.235 8.290 0.158 0.000 0.488 101 F N -5.476 114.552 119.950 0.129 0.000 2.613 101 F HA 1.046 5.842 4.527 0.163 -0.171 0.314 101 F C -2.398 173.487 175.800 0.143 0.000 1.075 101 F CA -3.006 55.087 58.000 0.155 0.000 0.945 101 F CB 3.386 42.485 39.000 0.164 0.000 1.310 101 F HN 0.014 7.892 8.300 -0.704 0.000 0.467 102 V N -0.057 120.123 119.914 0.444 0.000 2.347 102 V HA 0.213 4.582 4.120 0.189 -0.136 0.280 102 V C -1.597 174.718 176.094 0.368 0.000 1.021 102 V CA -1.269 61.213 62.300 0.304 0.000 0.847 102 V CB 1.272 33.236 31.823 0.234 0.000 0.990 102 V HN 0.914 9.286 8.190 0.494 0.114 0.444 103 A N 7.836 130.861 122.820 0.342 0.000 2.273 103 A HA 0.437 5.102 4.320 0.289 -0.172 0.320 103 A C -1.900 175.809 177.584 0.208 0.000 1.358 103 A CA -1.868 50.360 52.037 0.318 0.000 0.910 103 A CB 1.542 20.802 19.000 0.434 0.000 1.159 103 A HN 0.957 9.269 8.150 0.270 0.000 0.526 104 R N 7.065 127.663 120.500 0.163 0.000 3.070 104 R HA 0.262 4.767 4.340 0.102 -0.104 0.252 104 R C -1.204 175.158 176.300 0.103 0.000 1.370 104 R CA -1.602 54.566 56.100 0.113 0.000 1.482 104 R CB -0.316 30.038 30.300 0.089 0.000 1.220 104 R HN 0.833 9.085 8.270 0.165 0.117 0.622 105 K N 4.636 125.104 120.400 0.113 0.000 2.234 105 K HA 0.139 4.504 4.320 0.076 0.000 0.282 105 K C -0.066 176.570 176.600 0.059 0.000 1.039 105 K CA -0.477 55.861 56.287 0.084 0.000 0.928 105 K CB 0.548 33.100 32.500 0.086 0.000 1.039 105 K HN -0.123 8.203 8.250 0.126 0.000 0.470 106 Q N 0.302 120.129 119.800 0.044 0.000 3.177 106 Q HA -0.258 4.099 4.340 0.029 0.000 0.038 106 Q C 0.458 176.477 176.000 0.033 0.000 1.678 106 Q CA 0.557 56.380 55.803 0.034 0.000 0.268 106 Q CB 0.449 29.205 28.738 0.029 0.000 0.584 106 Q HN 0.601 8.898 8.270 0.044 0.000 0.322 107 G N 4.402 113.218 108.800 0.027 0.000 3.741 107 G HA2 0.068 4.043 3.960 0.026 0.000 0.263 107 G HA3 0.068 4.041 3.960 0.022 0.000 0.263 107 G C -1.083 173.829 174.900 0.019 0.000 1.175 107 G CA -0.044 45.070 45.100 0.024 0.000 1.642 107 G HN 0.555 8.860 8.290 0.025 0.000 0.644 108 S N 1.356 117.068 115.700 0.020 0.000 2.303 108 S HA -0.018 4.461 4.470 0.014 0.000 0.207 108 S C 0.954 175.562 174.600 0.014 0.000 1.025 108 S CA 2.281 60.490 58.200 0.016 0.000 0.953 108 S CB 1.074 64.283 63.200 0.016 0.000 0.932 108 S HN -0.227 8.020 8.310 0.023 0.077 0.472 109 T N -0.453 114.109 114.554 0.015 0.000 3.339 109 T HA 0.316 4.672 4.350 0.009 0.000 0.292 109 T C -1.662 173.045 174.700 0.013 0.000 1.012 109 T CA 0.053 62.160 62.100 0.011 0.000 0.937 109 T CB 0.520 69.394 68.868 0.009 0.000 1.164 109 T HN -0.462 8.033 8.240 0.017 -0.245 0.509 110 T N 0.659 115.223 114.554 0.017 0.000 4.093 110 T HA -0.434 3.931 4.350 0.026 0.000 0.334 110 T C -1.494 173.219 174.700 0.023 0.000 0.773 110 T CA 1.308 63.420 62.100 0.020 0.000 1.900 110 T CB -1.152 67.724 68.868 0.013 0.000 1.911 110 T HN -0.266 7.985 8.240 0.018 0.000 0.844 111 D N -1.422 118.992 120.400 0.024 0.000 2.359 111 D HA -0.240 4.410 4.640 0.017 0.000 0.273 111 D C -1.030 175.293 176.300 0.039 0.000 1.362 111 D CA -0.080 53.934 54.000 0.024 0.000 1.010 111 D CB -0.954 39.859 40.800 0.022 0.000 1.090 111 D HN 0.028 8.343 8.370 0.022 0.069 0.521 112 N N 2.903 121.625 118.700 0.036 0.000 2.492 112 N HA 0.542 5.531 4.740 0.080 -0.201 0.289 112 N C -1.386 174.145 175.510 0.034 0.000 1.133 112 N CA -0.864 52.218 53.050 0.054 0.000 0.961 112 N CB 3.131 41.651 38.487 0.055 0.000 1.186 112 N HN -0.289 8.106 8.380 0.026 0.000 0.493 113 V N 1.709 121.654 119.914 0.052 0.000 2.376 113 V HA 0.298 4.516 4.120 -0.050 -0.128 0.287 113 V C -1.988 174.080 176.094 -0.044 0.000 1.015 113 V CA -1.798 60.495 62.300 -0.013 0.000 0.834 113 V CB 2.475 34.295 31.823 -0.005 0.000 1.001 113 V HN 0.577 8.828 8.190 0.102 0.000 0.428 114 C N 10.782 130.019 119.300 -0.105 0.000 2.349 114 C HA 0.445 5.101 4.460 -0.114 -0.265 0.348 114 C C -0.855 173.931 174.990 -0.339 0.000 1.223 114 C CA -2.086 56.837 59.018 -0.159 0.000 1.746 114 C CB -0.161 27.520 27.740 -0.099 0.000 2.360 114 C HN 0.507 8.673 8.230 -0.107 0.000 0.533 115 H N 10.571 129.291 119.070 -0.583 0.000 2.502 115 H HA 0.497 4.823 4.556 -0.695 -0.187 0.327 115 H C -0.923 173.874 175.328 -0.885 0.000 1.099 115 H CA -0.773 54.785 56.048 -0.817 0.000 1.323 115 H CB 2.737 31.913 29.762 -0.976 0.000 1.450 115 H HN 0.686 8.638 8.280 -0.547 0.000 0.502 116 L N 2.371 123.145 121.223 -0.750 0.000 2.334 116 L HA 0.076 4.061 4.340 -0.591 0.000 0.275 116 L C -1.518 174.572 176.870 -1.301 0.000 1.036 116 L CA -0.886 53.485 54.840 -0.782 0.000 0.807 116 L CB 1.044 42.765 42.059 -0.563 0.000 1.231 116 L HN 0.183 7.978 8.230 -0.726 0.000 0.438 117 F N -0.707 118.729 119.950 -0.858 0.000 2.608 117 F HA 0.760 5.141 4.527 -0.674 -0.259 0.309 117 F C -1.904 173.544 175.800 -0.587 0.000 1.103 117 F CA -1.314 56.160 58.000 -0.876 0.000 0.954 117 F CB 5.016 43.245 39.000 -1.285 0.000 1.267 117 F HN 1.022 8.771 8.300 -0.741 0.107 0.444 118 A N 0.880 123.638 122.820 -0.105 0.000 2.331 118 A HA 0.987 5.654 4.320 0.222 -0.214 0.320 118 A C -1.145 176.594 177.584 0.258 0.000 1.138 118 A CA -2.595 49.514 52.037 0.119 0.000 0.790 118 A CB 2.747 21.774 19.000 0.046 0.000 1.206 118 A HN 0.746 8.792 8.150 -0.175 0.000 0.470 119 E N 3.898 124.278 120.200 0.300 0.000 2.558 119 E HA -0.296 4.163 4.350 0.182 0.000 0.255 119 E C -1.239 175.446 176.600 0.141 0.000 0.968 119 E CA 1.101 57.611 56.400 0.184 0.000 0.939 119 E CB -0.050 29.703 29.700 0.090 0.000 0.921 119 E HN -0.150 8.411 8.360 0.336 0.000 0.477 120 L N 3.980 125.276 121.223 0.122 0.000 3.255 120 L HA 0.276 4.682 4.340 0.110 0.000 0.293 120 L C -1.630 175.285 176.870 0.075 0.000 1.302 120 L CA -0.777 54.129 54.840 0.109 0.000 0.977 120 L CB -0.521 41.617 42.059 0.132 0.000 1.390 120 L HN 0.157 8.459 8.230 0.120 0.000 0.588 121 D N 0.428 120.857 120.400 0.048 0.000 2.629 121 D HA 0.416 5.075 4.640 0.032 0.000 0.250 121 D C -1.171 175.138 176.300 0.015 0.000 1.126 121 D CA -2.415 51.599 54.000 0.023 0.000 0.852 121 D CB 1.186 41.981 40.800 -0.009 0.000 1.335 121 D HN -0.429 7.913 8.370 0.046 0.056 0.518 122 P HA 0.009 4.438 4.420 0.015 0.000 0.234 122 P C -1.010 176.289 177.300 -0.003 0.000 1.167 122 P CA 1.227 64.334 63.100 0.011 0.000 0.763 122 P CB 0.544 32.253 31.700 0.016 0.000 0.835 123 D N -2.773 117.619 120.400 -0.014 0.000 2.692 123 D HA 0.111 4.735 4.640 -0.026 0.000 0.290 123 D C -1.493 174.777 176.300 -0.049 0.000 1.455 123 D CA 0.155 54.138 54.000 -0.028 0.000 0.796 123 D CB 0.485 41.270 40.800 -0.026 0.000 1.131 123 D HN -0.104 8.185 8.370 -0.013 0.074 0.467 124 Q N -0.770 118.999 119.800 -0.051 0.000 4.056 124 Q HA 0.350 4.633 4.340 -0.096 0.000 0.163 124 Q C -2.730 173.221 176.000 -0.081 0.000 0.865 124 Q CA -1.720 54.034 55.803 -0.082 0.000 0.779 124 Q CB 2.599 31.276 28.738 -0.102 0.000 1.500 124 Q HN -0.628 7.621 8.270 -0.035 0.000 0.462 125 P HA 0.078 4.636 4.420 -0.039 -0.162 0.273 125 P C -0.155 177.048 177.300 -0.161 0.000 1.250 125 P CA -0.359 62.696 63.100 -0.075 0.000 0.793 125 P CB 1.271 32.939 31.700 -0.052 0.000 1.011 126 A N 0.426 123.150 122.820 -0.160 0.000 1.933 126 A HA -0.404 3.487 4.320 -0.715 0.000 0.218 126 A C 1.300 178.633 177.584 -0.418 0.000 1.175 126 A CA 3.493 55.297 52.037 -0.387 0.000 0.628 126 A CB -0.622 18.334 19.000 -0.073 0.000 0.814 126 A HN 0.285 8.551 8.150 -0.060 -0.152 0.444 127 A N -2.235 120.462 122.820 -0.204 0.000 1.917 127 A HA -0.341 3.885 4.320 -0.156 0.000 0.219 127 A C 1.690 179.173 177.584 -0.168 0.000 1.182 127 A CA 2.888 54.830 52.037 -0.157 0.000 0.633 127 A CB -1.019 17.930 19.000 -0.084 0.000 0.819 127 A HN 0.291 8.366 8.150 -0.124 0.000 0.448 128 A N -2.531 120.194 122.820 -0.158 0.000 1.969 128 A HA -0.259 4.008 4.320 -0.088 0.000 0.218 128 A C 2.019 179.518 177.584 -0.141 0.000 1.169 128 A CA 2.652 54.613 52.037 -0.127 0.000 0.635 128 A CB -0.811 18.121 19.000 -0.112 0.000 0.810 128 A HN -0.596 7.372 8.150 -0.153 0.090 0.445 129 I N -1.708 118.692 120.570 -0.282 0.000 2.439 129 I HA -0.312 3.770 4.170 -0.147 0.000 0.251 129 I C 2.017 177.889 176.117 -0.408 0.000 1.139 129 I CA 2.439 63.511 61.300 -0.380 0.000 1.438 129 I CB -0.737 36.839 38.000 -0.707 0.000 1.085 129 I HN -0.226 7.643 8.210 -0.354 0.128 0.427 130 V N 1.333 120.999 119.914 -0.414 0.000 2.788 130 V HA -0.373 3.571 4.120 -0.294 0.000 0.251 130 V C 2.056 178.036 176.094 -0.189 0.000 1.068 130 V CA 3.779 65.900 62.300 -0.298 0.000 1.090 130 V CB -0.019 31.642 31.823 -0.271 0.000 0.710 130 V HN 0.578 8.316 8.190 -0.438 0.188 0.467 131 N N 0.221 118.841 118.700 -0.133 0.000 2.376 131 N HA -0.178 4.512 4.740 -0.083 0.000 0.177 131 N C 1.509 177.009 175.510 -0.017 0.000 1.024 131 N CA 2.418 55.425 53.050 -0.071 0.000 0.893 131 N CB 0.079 38.536 38.487 -0.050 0.000 0.980 131 N HN 0.351 8.545 8.380 -0.145 0.099 0.439 132 F N 1.574 121.434 119.950 -0.149 0.000 2.179 132 F HA -0.061 4.412 4.527 -0.090 0.000 0.292 132 F C 1.172 176.908 175.800 -0.106 0.000 1.089 132 F CA 2.266 60.195 58.000 -0.120 0.000 1.295 132 F CB 0.661 39.581 39.000 -0.132 0.000 1.041 132 F HN -0.202 8.145 8.300 0.078 0.000 0.487 133 V N -1.059 118.515 119.914 -0.566 0.000 2.490 133 V HA -0.583 3.053 4.120 -0.806 0.000 0.250 133 V C 1.509 177.389 176.094 -0.356 0.000 1.061 133 V CA 3.801 65.760 62.300 -0.567 0.000 1.064 133 V CB -0.330 31.275 31.823 -0.363 0.000 0.670 133 V HN -0.103 7.898 8.190 -0.315 0.000 0.461 134 S N -2.694 112.852 115.700 -0.256 0.000 2.425 134 S HA -0.200 4.176 4.470 -0.157 0.000 0.225 134 S C 1.050 175.568 174.600 -0.138 0.000 1.024 134 S CA 1.973 60.069 58.200 -0.174 0.000 0.951 134 S CB -0.167 62.941 63.200 -0.152 0.000 0.796 134 S HN -0.755 7.407 8.310 -0.239 0.005 0.498 135 R N -0.247 120.172 120.500 -0.136 0.000 2.115 135 R HA -0.198 4.112 4.340 -0.049 0.000 0.226 135 R C 1.735 177.981 176.300 -0.090 0.000 1.100 135 R CA 2.117 58.172 56.100 -0.075 0.000 0.980 135 R CB 0.240 30.538 30.300 -0.003 0.000 0.875 135 R HN -0.651 7.414 8.270 -0.160 0.108 0.445 136 V N -2.676 117.120 119.914 -0.196 0.000 2.548 136 V HA -0.270 3.794 4.120 -0.092 0.000 0.249 136 V C 0.224 176.249 176.094 -0.115 0.000 1.055 136 V CA 2.216 64.408 62.300 -0.179 0.000 1.065 136 V CB 0.514 32.123 31.823 -0.357 0.000 0.681 136 V HN -0.119 7.877 8.190 -0.322 0.000 0.462 137 M N -4.109 115.418 119.600 -0.122 0.000 2.531 137 M HA 0.090 4.536 4.480 -0.056 0.000 0.262 137 M C -0.493 175.779 176.300 -0.046 0.000 1.168 137 M CA -1.296 53.961 55.300 -0.072 0.000 0.926 137 M CB 1.977 34.534 32.600 -0.072 0.000 1.445 137 M HN -1.110 6.960 8.290 -0.153 0.128 0.531 138 L N 0.130 121.339 121.223 -0.023 0.000 2.573 138 L HA -0.275 4.061 4.340 -0.007 0.000 0.290 138 L C 0.092 176.956 176.870 -0.011 0.000 1.247 138 L CA 1.230 56.065 54.840 -0.008 0.000 0.876 138 L CB -0.074 41.989 42.059 0.007 0.000 1.123 138 L HN 0.225 8.445 8.230 -0.017 0.000 0.505 139 G N 1.963 110.759 108.800 -0.006 0.000 2.339 139 G HA2 -0.074 3.888 3.960 0.002 0.000 0.275 139 G HA3 -0.074 3.876 3.960 -0.017 0.000 0.275 139 G C -1.864 173.032 174.900 -0.006 0.000 1.323 139 G CA -0.561 44.535 45.100 -0.007 0.000 0.927 139 G HN -0.183 8.105 8.290 -0.003 0.000 0.486 140 S N -1.375 114.320 115.700 -0.007 0.000 4.026 140 S HA 0.002 4.470 4.470 -0.004 0.000 0.198 140 S C 1.052 175.649 174.600 -0.006 0.000 1.069 140 S CA 0.227 58.424 58.200 -0.004 0.000 1.200 140 S CB -0.082 63.118 63.200 0.000 0.000 1.385 140 S HN 0.154 8.458 8.310 -0.011 0.000 0.449 141 G N 1.379 110.176 108.800 -0.006 0.000 2.604 141 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.205 141 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.205 141 G C 0.382 175.280 174.900 -0.003 0.000 1.186 141 G CA 0.079 45.174 45.100 -0.008 0.000 0.753 141 G HN -0.015 8.272 8.290 -0.004 0.000 0.526 142 Q N -1.293 118.506 119.800 -0.001 0.000 2.005 142 Q HA -0.490 3.850 4.340 0.001 0.000 0.173 142 Q C -0.918 175.081 176.000 -0.001 0.000 2.929 142 Q CA 2.279 58.082 55.803 0.000 0.000 0.200 142 Q CB -0.538 28.201 28.738 0.003 0.000 0.211 142 Q HN 0.332 8.535 8.270 -0.002 0.066 0.373 143 K N 0.837 121.236 120.400 -0.001 0.000 2.367 143 K HA 0.223 4.542 4.320 -0.002 0.000 0.263 143 K C -0.955 175.642 176.600 -0.005 0.000 1.000 143 K CA -0.551 55.734 56.287 -0.002 0.000 0.891 143 K CB 0.592 33.092 32.500 -0.000 0.000 1.117 143 K HN 0.091 8.262 8.250 -0.001 0.078 0.443 144 R N 0.000 120.497 120.500 -0.006 0.000 2.786 144 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 144 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 144 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 144 R HN 0.000 8.267 8.270 -0.005 0.000 0.535