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 1b6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFNYETETT SVIPAARLFK AFILDGDNLF PKVAPQAISS VENIEGNGGP DATA SEQUENCE GTIKKISFPE GFPFKYVKDR VDEVDHTNFK YNYSVIEGGP IGDTLEKISN DATA SEQUENCE EIKIVATPDG GSILKISNKY HTKGDHEVKA EQVKASKELG ETLLRAVESY DATA SEQUENCE LLAHSDAYN 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 3.918 3.960 -0.069 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 2 V N -2.686 117.162 119.914 -0.109 0.000 3.700 2 V HA 0.414 4.564 4.120 0.051 0.000 0.277 2 V C -1.549 174.531 176.094 -0.023 0.000 1.067 2 V CA -2.296 59.950 62.300 -0.091 0.000 0.897 2 V CB 1.695 33.203 31.823 -0.525 0.000 1.231 2 V HN -0.040 8.058 8.190 -0.154 0.000 0.425 3 F N -0.498 119.343 119.950 -0.182 0.000 2.483 3 F HA 0.231 4.614 4.527 -0.240 0.000 0.329 3 F C -0.860 174.751 175.800 -0.316 0.000 1.064 3 F CA -1.087 56.776 58.000 -0.228 0.000 0.986 3 F CB 3.679 42.598 39.000 -0.134 0.000 1.218 3 F HN 0.617 8.877 8.300 0.191 0.155 0.484 4 N N 0.119 118.556 118.700 -0.437 0.000 2.238 4 N HA 0.450 5.238 4.740 -0.191 -0.163 0.302 4 N C -1.452 173.749 175.510 -0.515 0.000 1.072 4 N CA -0.505 52.338 53.050 -0.345 0.000 0.792 4 N CB 3.234 41.572 38.487 -0.248 0.000 1.425 4 N HN 0.156 8.144 8.380 -0.654 0.000 0.478 5 Y N 1.998 122.339 120.300 0.069 0.000 2.569 5 Y HA 0.091 4.687 4.550 0.077 0.000 0.310 5 Y C -2.076 173.843 175.900 0.033 0.000 1.021 5 Y CA -0.942 57.202 58.100 0.072 0.000 1.152 5 Y CB 1.069 39.594 38.460 0.110 0.000 1.140 5 Y HN 1.041 9.224 8.280 0.030 0.115 0.621 6 E N 0.671 120.956 120.200 0.141 0.000 2.318 6 E HA 0.261 4.844 4.350 0.076 -0.187 0.265 6 E C -0.969 175.681 176.600 0.083 0.000 1.069 6 E CA -1.261 55.189 56.400 0.083 0.000 0.893 6 E CB 2.295 32.017 29.700 0.036 0.000 1.076 6 E HN -0.468 7.951 8.360 0.099 0.000 0.414 7 T N -2.740 111.850 114.554 0.060 0.000 2.739 7 T HA 0.308 4.688 4.350 0.050 0.000 0.303 7 T C -2.264 172.455 174.700 0.032 0.000 1.389 7 T CA -1.385 60.746 62.100 0.050 0.000 1.001 7 T CB 2.710 71.614 68.868 0.059 0.000 1.436 7 T HN 0.859 8.998 8.240 0.051 0.131 0.500 8 E N -2.147 118.068 120.200 0.025 0.000 2.390 8 E HA 0.667 5.141 4.350 0.004 -0.122 0.280 8 E C -1.907 174.700 176.600 0.011 0.000 0.992 8 E CA -1.159 55.248 56.400 0.013 0.000 0.790 8 E CB 4.287 33.995 29.700 0.014 0.000 1.248 8 E HN 0.045 8.423 8.360 0.029 0.000 0.447 9 T N 0.615 115.170 114.554 0.002 0.000 2.816 9 T HA 0.432 4.789 4.350 0.011 0.000 0.299 9 T C -1.855 172.845 174.700 0.001 0.000 1.230 9 T CA -1.588 60.515 62.100 0.005 0.000 1.007 9 T CB 1.955 70.827 68.868 0.007 0.000 1.289 9 T HN 0.537 8.772 8.240 -0.008 0.000 0.508 10 T N -0.195 114.362 114.554 0.006 0.000 2.952 10 T HA 0.592 5.051 4.350 0.003 -0.106 0.286 10 T C -0.137 174.567 174.700 0.006 0.000 1.024 10 T CA -1.612 60.491 62.100 0.006 0.000 1.029 10 T CB 1.703 70.577 68.868 0.010 0.000 1.094 10 T HN -0.021 8.224 8.240 0.010 0.000 0.515 11 S N -0.283 115.421 115.700 0.006 0.000 2.535 11 S HA 0.228 4.707 4.470 0.016 0.000 0.272 11 S C -1.078 173.531 174.600 0.014 0.000 1.149 11 S CA -0.841 57.366 58.200 0.011 0.000 0.888 11 S CB 2.966 66.169 63.200 0.005 0.000 1.110 11 S HN 0.250 8.564 8.310 0.006 0.000 0.463 12 V N 2.097 122.023 119.914 0.021 0.000 3.380 12 V HA -0.173 4.023 4.120 0.021 -0.064 0.268 12 V C -0.796 175.315 176.094 0.027 0.000 1.168 12 V CA 0.544 62.858 62.300 0.024 0.000 1.156 12 V CB -0.036 31.803 31.823 0.027 0.000 0.785 12 V HN 0.402 8.606 8.190 0.023 0.000 0.487 13 I N -0.408 120.179 120.570 0.027 0.000 2.638 13 I HA 0.077 4.269 4.170 0.038 0.000 0.286 13 I C -2.376 173.746 176.117 0.007 0.000 1.088 13 I CA -2.749 58.567 61.300 0.027 0.000 1.397 13 I CB -0.956 37.064 38.000 0.034 0.000 1.414 13 I HN -0.548 7.611 8.210 0.025 0.065 0.566 14 P HA 0.027 4.447 4.420 -0.001 0.000 0.271 14 P C 0.055 177.319 177.300 -0.061 0.000 1.218 14 P CA -0.750 62.343 63.100 -0.011 0.000 0.780 14 P CB 0.937 32.638 31.700 0.002 0.000 0.901 15 A N 3.490 126.249 122.820 -0.102 0.000 2.015 15 A HA -0.331 3.854 4.320 -0.224 0.000 0.219 15 A C 1.602 178.878 177.584 -0.512 0.000 1.163 15 A CA 2.919 54.785 52.037 -0.286 0.000 0.646 15 A CB -0.528 18.323 19.000 -0.248 0.000 0.806 15 A HN 0.587 8.709 8.150 -0.046 0.000 0.448 16 A N -1.073 121.564 122.820 -0.306 0.000 1.840 16 A HA -0.142 3.938 4.320 -0.401 0.000 0.214 16 A C 1.796 179.360 177.584 -0.034 0.000 1.198 16 A CA 2.809 54.737 52.037 -0.182 0.000 0.608 16 A CB -0.665 18.368 19.000 0.055 0.000 0.839 16 A HN 0.225 8.268 8.150 -0.136 0.025 0.443 17 R N -1.177 119.317 120.500 -0.010 0.000 2.105 17 R HA -0.220 4.139 4.340 0.032 0.000 0.239 17 R C 2.322 178.624 176.300 0.004 0.000 1.135 17 R CA 2.777 58.885 56.100 0.013 0.000 0.967 17 R CB -0.565 29.740 30.300 0.009 0.000 0.861 17 R HN 0.039 8.300 8.270 -0.015 0.000 0.442 18 L N -1.187 120.024 121.223 -0.020 0.000 2.093 18 L HA -0.316 4.029 4.340 0.009 0.000 0.208 18 L C 1.132 177.997 176.870 -0.007 0.000 1.085 18 L CA 2.865 57.698 54.840 -0.012 0.000 0.755 18 L CB -0.127 41.908 42.059 -0.041 0.000 0.904 18 L HN -0.194 7.996 8.230 -0.046 0.012 0.435 19 F N -0.041 119.780 119.950 -0.215 0.000 2.014 19 F HA -0.576 3.849 4.527 -0.171 0.000 0.295 19 F C 1.153 176.899 175.800 -0.089 0.000 1.145 19 F CA 3.986 61.868 58.000 -0.196 0.000 1.178 19 F CB 0.010 38.787 39.000 -0.372 0.000 0.972 19 F HN -0.198 7.901 8.300 -0.019 0.190 0.476 20 K N -2.143 118.336 120.400 0.132 0.000 2.077 20 K HA -0.595 3.756 4.320 0.052 0.000 0.213 20 K C 2.302 178.808 176.600 -0.157 0.000 1.051 20 K CA 3.880 60.181 56.287 0.024 0.000 0.929 20 K CB -0.482 32.089 32.500 0.118 0.000 0.715 20 K HN -0.350 8.112 8.250 0.353 0.000 0.451 21 A N -1.446 121.296 122.820 -0.130 0.000 1.902 21 A HA -0.173 4.022 4.320 -0.208 0.000 0.217 21 A C 1.931 179.305 177.584 -0.349 0.000 1.181 21 A CA 2.896 54.811 52.037 -0.204 0.000 0.623 21 A CB -0.525 18.394 19.000 -0.136 0.000 0.818 21 A HN -0.479 7.635 8.150 -0.063 -0.002 0.443 22 F N -3.956 115.717 119.950 -0.462 0.000 2.789 22 F HA -0.107 4.022 4.527 -0.662 0.000 0.300 22 F C 1.016 176.324 175.800 -0.819 0.000 1.132 22 F CA 2.722 60.362 58.000 -0.599 0.000 1.404 22 F CB 0.648 39.376 39.000 -0.452 0.000 1.114 22 F HN -0.232 7.906 8.300 -0.125 0.087 0.584 23 I N -0.638 119.495 120.570 -0.728 0.000 3.632 23 I HA -0.236 2.924 4.170 -1.683 0.000 0.246 23 I C 0.409 176.203 176.117 -0.538 0.000 1.125 23 I CA 1.637 62.276 61.300 -1.103 0.000 1.519 23 I CB 0.863 37.895 38.000 -1.612 0.000 1.555 23 I HN 0.455 8.057 8.210 -0.591 0.254 0.452 24 L N -1.629 119.423 121.223 -0.287 0.000 2.046 24 L HA -0.318 4.056 4.340 0.057 0.000 0.208 24 L C 1.265 178.064 176.870 -0.119 0.000 1.077 24 L CA 2.626 57.431 54.840 -0.059 0.000 0.747 24 L CB 0.411 42.483 42.059 0.022 0.000 0.896 24 L HN -0.303 7.657 8.230 -0.342 0.065 0.432 25 D N -3.862 116.418 120.400 -0.200 0.000 2.479 25 D HA 0.205 4.753 4.640 -0.153 0.000 0.218 25 D C 1.042 177.135 176.300 -0.346 0.000 1.177 25 D CA -0.110 53.763 54.000 -0.212 0.000 0.830 25 D CB 0.272 40.962 40.800 -0.182 0.000 1.014 25 D HN 0.256 8.373 8.370 -0.237 0.111 0.503 26 G N 0.783 109.302 108.800 -0.469 0.000 2.480 26 G HA2 -0.470 2.972 3.960 -1.049 0.000 0.216 26 G HA3 -0.470 3.090 3.960 -0.865 -0.118 0.216 26 G C 0.549 175.099 174.900 -0.583 0.000 1.200 26 G CA 2.546 47.163 45.100 -0.804 0.000 0.782 26 G HN 0.025 7.862 8.290 -0.433 0.193 0.554 27 D N 1.073 121.367 120.400 -0.177 0.000 2.228 27 D HA -0.322 4.536 4.640 0.364 0.000 0.203 27 D C 0.595 176.877 176.300 -0.031 0.000 0.988 27 D CA 3.088 57.131 54.000 0.072 0.000 0.864 27 D CB -0.825 40.005 40.800 0.050 0.000 0.928 27 D HN 0.063 8.330 8.370 -0.171 0.000 0.469 28 N N -3.070 115.550 118.700 -0.133 0.000 2.395 28 N HA -0.062 4.626 4.740 -0.087 0.000 0.175 28 N C 0.822 176.218 175.510 -0.190 0.000 1.029 28 N CA 1.525 54.497 53.050 -0.130 0.000 0.897 28 N CB 0.169 38.581 38.487 -0.125 0.000 0.991 28 N HN -0.227 7.908 8.380 -0.177 0.139 0.441 29 L N -0.369 120.665 121.223 -0.315 0.000 2.375 29 L HA -0.135 4.006 4.340 -0.331 0.000 0.215 29 L C 0.813 177.467 176.870 -0.361 0.000 1.108 29 L CA 2.154 56.758 54.840 -0.393 0.000 0.830 29 L CB -0.127 41.612 42.059 -0.533 0.000 0.959 29 L HN 0.255 8.047 8.230 -0.379 0.211 0.457 30 F N 1.254 120.995 119.950 -0.349 0.000 2.043 30 F HA -0.254 4.051 4.527 -0.370 0.000 0.297 30 F C -1.326 174.322 175.800 -0.254 0.000 1.121 30 F CA 5.203 63.003 58.000 -0.333 0.000 1.199 30 F CB -3.056 35.745 39.000 -0.332 0.000 0.968 30 F HN 0.585 8.557 8.300 -0.336 0.125 0.478 31 P HA 0.052 4.628 4.420 -0.072 -0.198 0.242 31 P C -0.408 176.850 177.300 -0.071 0.000 1.197 31 P CA 0.845 63.910 63.100 -0.058 0.000 0.765 31 P CB -0.299 31.360 31.700 -0.068 0.000 0.936 32 K N -2.325 118.011 120.400 -0.106 0.000 2.216 32 K HA 0.048 4.317 4.320 -0.084 0.000 0.207 32 K C 1.124 177.648 176.600 -0.127 0.000 1.041 32 K CA 1.596 57.807 56.287 -0.127 0.000 0.966 32 K CB 1.813 34.194 32.500 -0.198 0.000 0.955 32 K HN -0.436 7.502 8.250 -0.126 0.236 0.468 33 V N -6.079 113.717 119.914 -0.196 0.000 3.577 33 V HA 0.085 4.167 4.120 -0.064 0.000 0.294 33 V C -0.998 175.066 176.094 -0.049 0.000 1.317 33 V CA -0.624 61.593 62.300 -0.139 0.000 1.169 33 V CB -0.415 31.245 31.823 -0.273 0.000 1.011 33 V HN 0.132 8.064 8.190 -0.255 0.104 0.426 34 A N -0.107 122.691 122.820 -0.037 0.000 3.124 34 A HA 0.442 4.771 4.320 0.014 0.000 0.295 34 A C -2.249 175.324 177.584 -0.019 0.000 1.199 34 A CA -0.674 51.365 52.037 0.003 0.000 0.845 34 A CB 0.368 19.400 19.000 0.053 0.000 1.381 34 A HN -0.719 7.303 8.150 -0.058 0.093 0.537 35 P HA -0.012 4.381 4.420 -0.045 0.000 0.237 35 P C -0.163 177.120 177.300 -0.028 0.000 1.178 35 P CA 0.878 63.961 63.100 -0.029 0.000 0.766 35 P CB 0.431 32.123 31.700 -0.013 0.000 0.876 36 Q N -3.743 116.048 119.800 -0.016 0.000 2.282 36 Q HA -0.003 4.338 4.340 0.001 0.000 0.206 36 Q C -0.866 175.127 176.000 -0.013 0.000 0.878 36 Q CA 0.516 56.317 55.803 -0.003 0.000 0.944 36 Q CB -0.138 28.609 28.738 0.014 0.000 1.100 36 Q HN -0.073 8.123 8.270 -0.007 0.070 0.509 37 A N -0.570 122.210 122.820 -0.066 0.000 2.050 37 A HA 0.026 4.329 4.320 -0.029 0.000 0.214 37 A C -1.389 175.914 177.584 -0.469 0.000 1.577 37 A CA 0.985 52.937 52.037 -0.141 0.000 0.752 37 A CB 2.264 21.203 19.000 -0.102 0.000 1.220 37 A HN -0.481 7.457 8.150 -0.068 0.171 0.543 38 I N -3.455 116.809 120.570 -0.509 0.000 2.474 38 I HA 0.324 3.926 4.170 -1.161 -0.129 0.294 38 I C -0.691 175.218 176.117 -0.347 0.000 1.005 38 I CA -0.915 59.954 61.300 -0.718 0.000 1.113 38 I CB 3.411 40.951 38.000 -0.767 0.000 1.289 38 I HN -0.814 7.209 8.210 -0.312 0.000 0.436 39 S N 6.544 122.077 115.700 -0.278 0.000 2.371 39 S HA -0.032 4.378 4.470 -0.101 0.000 0.221 39 S C -0.175 174.363 174.600 -0.104 0.000 1.036 39 S CA 1.537 59.662 58.200 -0.125 0.000 0.965 39 S CB 0.481 63.648 63.200 -0.055 0.000 0.845 39 S HN 0.805 8.768 8.310 -0.349 0.137 0.475 40 S N -2.953 112.681 115.700 -0.110 0.000 2.643 40 S HA 0.136 4.563 4.470 -0.072 0.000 0.270 40 S C -2.599 171.955 174.600 -0.076 0.000 1.166 40 S CA -0.397 57.758 58.200 -0.076 0.000 0.815 40 S CB 2.342 65.512 63.200 -0.050 0.000 1.139 40 S HN -0.090 8.141 8.310 -0.131 0.000 0.472 41 V N 0.702 120.586 119.914 -0.050 0.000 2.735 41 V HA 0.282 4.503 4.120 -0.038 -0.123 0.310 41 V C -0.592 175.490 176.094 -0.019 0.000 1.061 41 V CA -1.763 60.517 62.300 -0.034 0.000 0.913 41 V CB 2.530 34.340 31.823 -0.021 0.000 1.005 41 V HN 0.305 8.469 8.190 -0.044 0.000 0.428 42 E N 6.339 126.533 120.200 -0.009 0.000 2.873 42 E HA 0.162 4.506 4.350 -0.009 0.000 0.232 42 E C -1.359 175.245 176.600 0.006 0.000 1.123 42 E CA -1.897 54.499 56.400 -0.007 0.000 0.809 42 E CB 1.375 31.064 29.700 -0.018 0.000 1.366 42 E HN -0.031 8.223 8.360 -0.003 0.104 0.400 43 N N 5.053 123.761 118.700 0.013 0.000 2.374 43 N HA -0.300 4.563 4.740 0.031 -0.104 0.269 43 N C 0.104 175.626 175.510 0.019 0.000 1.310 43 N CA 1.413 54.477 53.050 0.024 0.000 0.877 43 N CB -0.128 38.376 38.487 0.028 0.000 1.096 43 N HN 0.534 8.920 8.380 0.010 0.000 0.484 44 I N 5.331 125.914 120.570 0.022 0.000 2.585 44 I HA -0.016 4.162 4.170 0.012 0.000 0.254 44 I C 0.235 176.364 176.117 0.020 0.000 1.129 44 I CA 1.656 62.967 61.300 0.018 0.000 1.455 44 I CB 0.864 38.876 38.000 0.021 0.000 1.111 44 I HN 0.927 9.018 8.210 0.028 0.135 0.433 45 E N -2.337 117.878 120.200 0.026 0.000 2.454 45 E HA 0.248 4.612 4.350 0.024 0.000 0.279 45 E C -1.378 175.243 176.600 0.034 0.000 1.029 45 E CA -1.125 55.291 56.400 0.027 0.000 0.831 45 E CB 3.423 33.138 29.700 0.024 0.000 1.405 45 E HN 0.022 8.293 8.360 0.030 0.107 0.463 46 G N 0.317 109.138 108.800 0.035 0.000 2.825 46 G HA2 -0.356 3.629 3.960 0.042 0.000 0.684 46 G HA3 -0.356 3.633 3.960 0.047 0.000 0.684 46 G C -0.882 174.050 174.900 0.053 0.000 1.528 46 G CA 0.693 45.819 45.100 0.044 0.000 0.963 46 G HN 0.215 8.523 8.290 0.030 0.000 0.577 47 N N 2.184 120.922 118.700 0.064 0.000 2.376 47 N HA 0.109 4.883 4.740 0.058 0.000 0.249 47 N C -0.481 175.094 175.510 0.108 0.000 1.140 47 N CA -2.000 51.092 53.050 0.070 0.000 0.870 47 N CB 0.030 38.553 38.487 0.059 0.000 1.124 47 N HN 0.264 8.684 8.380 0.067 0.000 0.505 48 G N -2.649 106.223 108.800 0.121 0.000 2.175 48 G HA2 -0.283 3.779 3.960 0.170 0.000 0.244 48 G HA3 -0.283 3.807 3.960 0.216 0.000 0.244 48 G C -0.237 174.784 174.900 0.202 0.000 0.982 48 G CA 0.021 45.230 45.100 0.182 0.000 0.641 48 G HN -0.291 7.970 8.290 0.096 0.087 0.527 49 G N 0.657 109.552 108.800 0.159 0.000 2.494 49 G HA2 0.234 4.325 3.960 0.218 0.000 0.270 49 G HA3 0.234 4.281 3.960 0.144 0.000 0.270 49 G C -2.479 172.450 174.900 0.047 0.000 1.423 49 G CA -1.779 43.410 45.100 0.147 0.000 1.055 49 G HN -0.606 7.696 8.290 0.131 0.066 0.536 50 P HA -0.218 4.173 4.420 -0.048 0.000 0.276 50 P C 0.132 177.437 177.300 0.009 0.000 1.243 50 P CA 0.190 63.286 63.100 -0.007 0.000 0.768 50 P CB -0.052 31.650 31.700 0.003 0.000 0.856 51 G N 4.941 113.742 108.800 0.002 0.000 2.175 51 G HA2 -0.396 3.634 3.960 0.010 0.000 0.244 51 G HA3 -0.396 3.572 3.960 0.014 0.000 0.244 51 G C 0.150 175.064 174.900 0.023 0.000 0.982 51 G CA 0.251 45.359 45.100 0.013 0.000 0.641 51 G HN 0.194 8.331 8.290 -0.012 0.146 0.527 52 T N 5.140 119.711 114.554 0.029 0.000 2.903 52 T HA 0.010 4.384 4.350 0.040 0.000 0.314 52 T C -1.304 173.421 174.700 0.042 0.000 1.078 52 T CA 2.347 64.472 62.100 0.041 0.000 1.114 52 T CB 0.509 69.412 68.868 0.057 0.000 0.987 52 T HN -0.623 7.554 8.240 0.022 0.077 0.548 53 I N 2.986 123.581 120.570 0.041 0.000 2.436 53 I HA 0.381 4.578 4.170 0.046 0.000 0.289 53 I C -1.369 174.773 176.117 0.042 0.000 1.010 53 I CA -2.278 59.046 61.300 0.041 0.000 1.098 53 I CB 1.360 39.380 38.000 0.034 0.000 1.266 53 I HN 0.110 8.216 8.210 0.040 0.128 0.434 54 K N 5.113 125.540 120.400 0.045 0.000 2.468 54 K HA 0.488 5.073 4.320 0.032 -0.246 0.252 54 K C -1.523 175.101 176.600 0.040 0.000 0.932 54 K CA -2.045 54.264 56.287 0.038 0.000 0.794 54 K CB 3.033 35.558 32.500 0.041 0.000 1.241 54 K HN -0.012 8.268 8.250 0.049 0.000 0.428 55 K N 6.114 126.534 120.400 0.032 0.000 2.220 55 K HA 0.014 4.537 4.320 0.077 -0.156 0.283 55 K C -0.755 175.874 176.600 0.049 0.000 1.098 55 K CA -0.196 56.118 56.287 0.046 0.000 0.928 55 K CB 0.238 32.743 32.500 0.008 0.000 1.214 55 K HN 0.608 8.750 8.250 0.021 0.120 0.442 56 I N 8.100 128.722 120.570 0.086 0.000 2.395 56 I HA 0.267 4.570 4.170 -0.027 -0.150 0.289 56 I C -0.560 175.655 176.117 0.164 0.000 1.023 56 I CA -2.185 59.145 61.300 0.050 0.000 1.350 56 I CB -0.159 37.861 38.000 0.033 0.000 1.409 56 I HN 0.106 8.384 8.210 0.114 0.000 0.507 57 S N 5.358 121.085 115.700 0.046 0.000 2.565 57 S HA 0.431 5.146 4.470 0.409 0.000 0.290 57 S C -1.112 173.498 174.600 0.016 0.000 1.150 57 S CA -1.424 56.878 58.200 0.170 0.000 1.058 57 S CB 1.803 65.041 63.200 0.064 0.000 1.032 57 S HN 0.690 8.959 8.310 -0.069 0.000 0.510 58 F N 0.921 120.921 119.950 0.083 0.000 2.482 58 F HA 0.401 5.044 4.527 -0.023 -0.130 0.331 58 F C -1.599 174.220 175.800 0.031 0.000 1.115 58 F CA -3.018 54.992 58.000 0.017 0.000 0.955 58 F CB 3.270 42.269 39.000 -0.003 0.000 1.136 58 F HN 0.459 9.071 8.300 0.520 0.000 0.452 59 P HA -0.031 4.434 4.420 0.074 0.000 0.263 59 P C -1.544 175.815 177.300 0.099 0.000 1.601 59 P CA 0.121 63.266 63.100 0.075 0.000 1.161 59 P CB -1.096 30.614 31.700 0.017 0.000 1.730 60 E N 3.135 123.403 120.200 0.114 0.000 2.437 60 E HA 0.232 4.618 4.350 0.060 0.000 0.253 60 E C 0.508 177.169 176.600 0.102 0.000 0.905 60 E CA -0.557 55.896 56.400 0.088 0.000 0.871 60 E CB 3.491 33.238 29.700 0.078 0.000 1.649 60 E HN -0.511 7.928 8.360 0.132 0.000 0.422 61 G N -0.971 107.908 108.800 0.132 0.000 2.815 61 G HA2 0.098 4.121 3.960 0.106 0.000 0.215 61 G HA3 0.098 4.144 3.960 0.144 0.000 0.215 61 G C -0.402 174.636 174.900 0.230 0.000 1.054 61 G CA -0.191 45.000 45.100 0.152 0.000 0.832 61 G HN 0.130 8.495 8.290 0.124 0.000 0.557 62 F N 1.689 121.626 119.950 -0.021 0.000 2.579 62 F HA 0.027 4.528 4.527 -0.044 0.000 0.311 62 F C -0.476 175.268 175.800 -0.092 0.000 1.272 62 F CA -2.475 55.498 58.000 -0.046 0.000 1.335 62 F CB 0.006 38.985 39.000 -0.035 0.000 1.191 62 F HN -0.716 7.825 8.300 0.402 0.000 0.575 63 P HA -0.175 4.070 4.420 -0.291 0.000 0.215 63 P C -1.057 175.960 177.300 -0.471 0.000 1.157 63 P CA 1.448 64.345 63.100 -0.339 0.000 0.856 63 P CB 0.480 31.910 31.700 -0.449 0.000 0.786 64 F N -1.121 118.803 119.950 -0.043 0.000 2.467 64 F HA 0.185 4.460 4.527 -0.421 0.000 0.336 64 F C -0.542 175.103 175.800 -0.259 0.000 1.123 64 F CA -0.701 57.147 58.000 -0.253 0.000 0.964 64 F CB 2.362 41.238 39.000 -0.207 0.000 1.136 64 F HN -0.226 8.125 8.300 0.086 0.000 0.447 65 K N 3.586 123.819 120.400 -0.279 0.000 2.770 65 K HA 0.088 4.326 4.320 -0.138 0.000 0.195 65 K C -0.958 175.551 176.600 -0.152 0.000 1.515 65 K CA -0.671 55.533 56.287 -0.138 0.000 1.199 65 K CB 1.336 33.876 32.500 0.068 0.000 1.681 65 K HN 0.313 8.135 8.250 -0.713 0.000 0.586 66 Y N -1.601 118.827 120.300 0.213 0.000 2.183 66 Y HA 0.178 5.082 4.550 0.501 -0.054 0.380 66 Y C -1.523 174.466 175.900 0.149 0.000 1.308 66 Y CA -0.262 57.997 58.100 0.266 0.000 1.813 66 Y CB 0.559 39.137 38.460 0.197 0.000 1.584 66 Y HN -0.824 7.224 8.280 -0.388 0.000 0.665 67 V N -4.504 115.692 119.914 0.470 0.000 3.314 67 V HA 0.190 4.558 4.120 0.256 -0.094 0.278 67 V C -1.825 174.398 176.094 0.215 0.000 1.709 67 V CA -1.219 61.234 62.300 0.256 0.000 1.042 67 V CB 3.395 35.266 31.823 0.079 0.000 1.231 67 V HN 0.236 8.743 8.190 0.529 0.000 0.476 68 K N 0.895 121.377 120.400 0.137 0.000 2.102 68 K HA 0.150 4.529 4.320 0.098 0.000 0.206 68 K C -1.092 175.559 176.600 0.084 0.000 1.031 68 K CA 0.371 56.717 56.287 0.098 0.000 0.962 68 K CB 0.645 33.188 32.500 0.072 0.000 0.811 68 K HN 0.088 8.292 8.250 0.110 0.112 0.453 69 D N -2.216 118.232 120.400 0.079 0.000 9.054 69 D HA -0.430 4.464 4.640 0.103 -0.192 0.288 69 D C -1.691 174.662 176.300 0.088 0.000 2.510 69 D CA 1.268 55.327 54.000 0.097 0.000 2.292 69 D CB 0.224 41.084 40.800 0.101 0.000 0.976 69 D HN -0.200 8.212 8.370 0.069 0.000 0.698 70 R N 2.011 122.564 120.500 0.089 0.000 2.664 70 R HA 0.768 5.294 4.340 0.060 -0.150 0.286 70 R C -0.709 175.642 176.300 0.084 0.000 0.967 70 R CA -1.558 54.583 56.100 0.067 0.000 0.933 70 R CB 3.383 33.706 30.300 0.039 0.000 1.146 70 R HN 0.026 8.267 8.270 0.091 0.084 0.468 71 V N 3.622 123.569 119.914 0.054 0.000 2.963 71 V HA -0.300 3.862 4.120 0.069 0.000 0.306 71 V C -1.107 174.980 176.094 -0.012 0.000 1.077 71 V CA 1.352 63.660 62.300 0.015 0.000 1.124 71 V CB 0.106 31.899 31.823 -0.051 0.000 0.987 71 V HN 0.634 8.734 8.190 0.043 0.116 0.487 72 D N 4.017 124.388 120.400 -0.048 0.000 2.628 72 D HA 0.010 4.631 4.640 -0.032 0.000 0.258 72 D C -0.323 175.943 176.300 -0.057 0.000 1.165 72 D CA 1.405 55.374 54.000 -0.051 0.000 0.991 72 D CB 2.274 43.030 40.800 -0.074 0.000 1.104 72 D HN 0.781 9.037 8.370 -0.075 0.069 0.438 73 E N 0.329 120.480 120.200 -0.082 0.000 2.432 73 E HA 0.206 4.536 4.350 -0.034 0.000 0.272 73 E C -1.611 174.947 176.600 -0.070 0.000 0.937 73 E CA -0.727 55.642 56.400 -0.051 0.000 0.812 73 E CB 2.374 32.061 29.700 -0.022 0.000 1.377 73 E HN -0.494 7.800 8.360 -0.110 0.000 0.399 74 V N 5.459 125.326 119.914 -0.077 0.000 2.644 74 V HA 0.295 4.520 4.120 -0.066 -0.145 0.295 74 V C -0.160 175.946 176.094 0.021 0.000 1.053 74 V CA -0.720 61.544 62.300 -0.061 0.000 0.987 74 V CB 1.461 33.235 31.823 -0.083 0.000 1.006 74 V HN 0.252 8.410 8.190 -0.053 0.000 0.472 75 D N 5.167 125.613 120.400 0.076 0.000 2.375 75 D HA 0.250 4.932 4.640 0.070 0.000 0.241 75 D C -0.215 176.129 176.300 0.073 0.000 1.361 75 D CA -0.479 53.561 54.000 0.068 0.000 0.995 75 D CB 1.564 42.408 40.800 0.074 0.000 1.312 75 D HN 0.643 9.081 8.370 0.220 0.063 0.576 76 H N 3.747 122.982 119.070 0.275 0.000 2.556 76 H HA 0.035 4.854 4.556 0.438 0.000 0.268 76 H C 0.382 175.655 175.328 -0.091 0.000 0.996 76 H CA 1.663 57.846 56.048 0.224 0.000 1.157 76 H CB -0.006 29.921 29.762 0.276 0.000 1.355 76 H HN 0.458 8.866 8.280 0.214 0.000 0.597 77 T N -1.701 112.812 114.554 -0.069 0.000 3.058 77 T HA 0.070 4.280 4.350 -0.233 0.000 0.247 77 T C 0.367 174.767 174.700 -0.501 0.000 0.987 77 T CA 1.734 63.696 62.100 -0.231 0.000 1.062 77 T CB 1.305 70.109 68.868 -0.106 0.000 1.048 77 T HN -0.351 7.790 8.240 -0.016 0.089 0.468 78 N N 1.786 120.291 118.700 -0.324 0.000 2.362 78 N HA 0.010 4.480 4.740 -0.449 0.000 0.204 78 N C -1.168 174.218 175.510 -0.205 0.000 1.166 78 N CA 0.368 53.223 53.050 -0.324 0.000 0.831 78 N CB 0.783 39.194 38.487 -0.128 0.000 1.008 78 N HN -0.671 7.774 8.380 -0.172 -0.169 0.472 79 F N -5.024 114.695 119.950 -0.384 0.000 2.969 79 F HA -0.468 3.282 4.527 -1.295 0.000 0.273 79 F C -1.897 173.980 175.800 0.129 0.000 0.986 79 F CA -0.109 57.651 58.000 -0.399 0.000 0.926 79 F CB -3.229 35.650 39.000 -0.201 0.000 0.887 79 F HN -0.595 7.349 8.300 -0.430 0.098 0.816 80 K N -0.899 119.753 120.400 0.421 0.000 2.426 80 K HA 0.599 5.259 4.320 0.309 -0.155 0.254 80 K C -2.477 174.378 176.600 0.426 0.000 0.936 80 K CA -0.920 55.571 56.287 0.340 0.000 0.801 80 K CB 4.128 36.724 32.500 0.160 0.000 1.139 80 K HN -0.436 8.013 8.250 0.330 0.000 0.424 81 Y N 6.378 126.797 120.300 0.198 0.000 2.400 81 Y HA 0.190 4.811 4.550 0.118 0.000 0.335 81 Y C -2.680 173.307 175.900 0.145 0.000 1.066 81 Y CA -0.844 57.342 58.100 0.143 0.000 1.285 81 Y CB 3.006 41.519 38.460 0.088 0.000 1.103 81 Y HN 1.261 9.638 8.280 0.353 0.115 0.490 82 N N 7.379 126.016 118.700 -0.104 0.000 2.370 82 N HA 0.399 5.094 4.740 -0.075 0.000 0.303 82 N C -1.699 173.740 175.510 -0.118 0.000 1.103 82 N CA -1.764 51.225 53.050 -0.101 0.000 0.848 82 N CB 3.680 42.112 38.487 -0.092 0.000 1.235 82 N HN -0.262 7.903 8.380 -0.180 0.108 0.496 83 Y N -1.478 118.792 120.300 -0.051 0.000 2.470 83 Y HA 0.401 4.962 4.550 -0.090 -0.065 0.341 83 Y C -2.160 173.736 175.900 -0.007 0.000 1.021 83 Y CA -1.931 56.141 58.100 -0.046 0.000 1.025 83 Y CB 2.613 41.077 38.460 0.006 0.000 1.266 83 Y HN -0.238 7.617 8.280 -0.709 0.000 0.448 84 S N 0.509 116.280 115.700 0.119 0.000 2.681 84 S HA 0.640 5.218 4.470 -0.035 -0.129 0.299 84 S C -0.926 173.760 174.600 0.143 0.000 1.113 84 S CA -1.855 56.376 58.200 0.052 0.000 1.013 84 S CB 2.562 65.751 63.200 -0.017 0.000 1.076 84 S HN 1.013 9.296 8.310 0.125 0.102 0.534 85 V N 1.418 121.380 119.914 0.080 0.000 2.427 85 V HA 0.107 4.393 4.120 0.111 -0.099 0.286 85 V C 0.082 176.191 176.094 0.025 0.000 1.034 85 V CA -0.643 61.703 62.300 0.077 0.000 0.893 85 V CB 0.434 32.297 31.823 0.066 0.000 0.982 85 V HN 0.387 8.496 8.190 0.024 0.096 0.452 86 I N 3.467 124.053 120.570 0.027 0.000 3.664 86 I HA 0.256 4.419 4.170 -0.012 0.000 0.251 86 I C -0.412 175.707 176.117 0.003 0.000 1.134 86 I CA 0.545 61.848 61.300 0.005 0.000 1.520 86 I CB 1.060 39.065 38.000 0.009 0.000 1.638 86 I HN 0.099 8.417 8.210 0.045 -0.081 0.431 87 E N 2.766 122.975 120.200 0.015 0.000 1.964 87 E HA 0.067 4.409 4.350 -0.013 0.000 0.264 87 E C -0.664 175.939 176.600 0.004 0.000 1.120 87 E CA -1.088 55.317 56.400 0.008 0.000 1.061 87 E CB -0.988 28.730 29.700 0.030 0.000 1.190 87 E HN -0.050 8.328 8.360 0.029 0.000 0.459 88 G N 1.765 110.543 108.800 -0.037 0.000 2.425 88 G HA2 0.389 4.322 3.960 -0.045 0.000 0.302 88 G HA3 0.389 4.304 3.960 -0.075 0.000 0.302 88 G C -0.927 173.867 174.900 -0.177 0.000 1.159 88 G CA -1.471 43.584 45.100 -0.076 0.000 0.865 88 G HN -0.603 7.631 8.290 -0.040 0.032 0.515 89 G N 0.734 109.378 108.800 -0.260 0.000 2.599 89 G HA2 -0.178 3.343 3.960 -0.731 0.000 0.219 89 G HA3 -0.178 3.524 3.960 -0.430 0.000 0.219 89 G C -0.373 174.210 174.900 -0.528 0.000 1.193 89 G CA 2.243 47.022 45.100 -0.535 0.000 0.778 89 G HN -0.122 8.033 8.290 -0.224 0.000 0.589 90 P HA -0.085 4.211 4.420 -0.207 0.000 0.217 90 P C -0.488 176.711 177.300 -0.168 0.000 1.154 90 P CA 0.606 63.590 63.100 -0.193 0.000 0.841 90 P CB -0.089 31.548 31.700 -0.105 0.000 0.788 91 I N -1.493 118.998 120.570 -0.131 0.000 2.683 91 I HA -0.213 3.917 4.170 -0.065 0.000 0.286 91 I C 1.018 177.074 176.117 -0.102 0.000 1.175 91 I CA 1.047 62.295 61.300 -0.086 0.000 1.429 91 I CB 0.128 38.098 38.000 -0.051 0.000 1.371 91 I HN -0.646 7.433 8.210 -0.128 0.055 0.569 92 G N 5.219 113.974 108.800 -0.074 0.000 2.780 92 G HA2 0.001 3.908 3.960 -0.087 0.000 0.198 92 G HA3 0.001 3.921 3.960 -0.066 0.000 0.198 92 G C -0.813 174.064 174.900 -0.037 0.000 1.067 92 G CA 0.178 45.237 45.100 -0.068 0.000 0.765 92 G HN 0.642 8.898 8.290 -0.056 0.000 0.581 93 D N 0.088 120.474 120.400 -0.023 0.000 3.074 93 D HA 0.168 4.800 4.640 -0.012 0.000 0.227 93 D C -0.524 175.770 176.300 -0.009 0.000 1.553 93 D CA 0.393 54.386 54.000 -0.011 0.000 1.347 93 D CB 1.476 42.276 40.800 -0.000 0.000 1.021 93 D HN -0.227 8.131 8.370 -0.021 0.000 0.260 94 T N -2.115 112.439 114.554 0.001 0.000 3.502 94 T HA 0.098 4.438 4.350 -0.016 0.000 0.310 94 T C -1.331 173.383 174.700 0.024 0.000 0.902 94 T CA -0.280 61.818 62.100 -0.003 0.000 0.964 94 T CB 0.412 69.276 68.868 -0.008 0.000 1.200 94 T HN -0.238 8.008 8.240 0.010 0.000 0.599 95 L N 1.564 122.811 121.223 0.040 0.000 2.421 95 L HA 0.071 4.467 4.340 0.094 0.000 0.263 95 L C -0.435 176.483 176.870 0.081 0.000 1.122 95 L CA 0.010 54.895 54.840 0.075 0.000 0.804 95 L CB 0.403 42.512 42.059 0.085 0.000 1.150 95 L HN -0.603 7.642 8.230 0.026 0.000 0.457 96 E N -4.744 115.523 120.200 0.112 0.000 2.539 96 E HA -0.428 4.058 4.350 0.095 -0.079 0.253 96 E C -1.184 175.542 176.600 0.209 0.000 1.145 96 E CA 1.343 57.811 56.400 0.114 0.000 0.738 96 E CB -2.554 27.160 29.700 0.024 0.000 1.308 96 E HN -0.054 8.381 8.360 0.125 0.000 0.409 97 K N -3.660 116.873 120.400 0.222 0.000 2.118 97 K HA -0.107 4.271 4.320 0.098 0.000 0.240 97 K C -1.126 175.645 176.600 0.285 0.000 1.035 97 K CA -0.150 56.226 56.287 0.149 0.000 0.899 97 K CB 1.757 34.224 32.500 -0.056 0.000 1.085 97 K HN -0.534 7.834 8.250 0.227 0.018 0.498 98 I N -1.217 119.425 120.570 0.120 0.000 2.571 98 I HA 0.287 4.756 4.170 0.115 -0.231 0.289 98 I C -1.646 174.471 176.117 0.001 0.000 1.115 98 I CA -0.617 60.706 61.300 0.038 0.000 1.045 98 I CB 3.715 41.621 38.000 -0.157 0.000 1.238 98 I HN 0.021 8.253 8.210 0.037 0.000 0.424 99 S N 6.073 121.797 115.700 0.040 0.000 2.594 99 S HA 0.309 4.716 4.470 -0.105 0.000 0.322 99 S C -1.418 173.079 174.600 -0.172 0.000 1.085 99 S CA -1.628 56.543 58.200 -0.048 0.000 1.116 99 S CB 0.771 64.032 63.200 0.103 0.000 0.979 99 S HN 0.001 8.279 8.310 0.134 0.113 0.465 100 N N 6.719 125.158 118.700 -0.435 0.000 2.476 100 N HA 0.631 5.370 4.740 -0.269 -0.161 0.276 100 N C -1.222 174.039 175.510 -0.416 0.000 1.204 100 N CA -1.058 51.686 53.050 -0.509 0.000 0.974 100 N CB 3.146 41.035 38.487 -0.998 0.000 1.204 100 N HN 0.379 8.407 8.380 -0.586 0.000 0.543 101 E N -1.033 119.031 120.200 -0.226 0.000 2.321 101 E HA 0.320 4.742 4.350 -0.100 -0.131 0.281 101 E C -2.320 174.288 176.600 0.013 0.000 0.910 101 E CA -0.618 55.729 56.400 -0.090 0.000 0.770 101 E CB 4.330 33.998 29.700 -0.053 0.000 1.225 101 E HN 0.585 8.772 8.360 -0.169 0.071 0.417 102 I N 3.587 124.218 120.570 0.101 0.000 2.465 102 I HA 0.485 4.831 4.170 0.059 -0.140 0.291 102 I C -2.036 174.168 176.117 0.146 0.000 1.014 102 I CA -1.336 60.036 61.300 0.120 0.000 1.093 102 I CB 3.205 41.330 38.000 0.207 0.000 1.267 102 I HN 0.792 9.206 8.210 0.126 -0.128 0.431 103 K N 7.609 128.068 120.400 0.098 0.000 2.541 103 K HA 0.883 5.587 4.320 0.230 -0.246 0.250 103 K C -1.777 174.893 176.600 0.115 0.000 0.950 103 K CA -1.097 55.278 56.287 0.147 0.000 0.805 103 K CB 3.755 36.318 32.500 0.106 0.000 1.166 103 K HN 0.505 8.782 8.250 0.044 0.000 0.430 104 I N 6.816 127.491 120.570 0.175 0.000 2.460 104 I HA 0.527 4.856 4.170 0.016 -0.150 0.298 104 I C -0.803 175.417 176.117 0.172 0.000 0.989 104 I CA -1.133 60.206 61.300 0.065 0.000 1.173 104 I CB 2.847 40.815 38.000 -0.053 0.000 1.338 104 I HN -0.052 8.338 8.210 0.300 0.000 0.456 105 V N 6.410 126.396 119.914 0.119 0.000 2.610 105 V HA 0.160 4.543 4.120 0.439 0.000 0.298 105 V C -1.648 174.518 176.094 0.121 0.000 1.067 105 V CA -1.194 61.233 62.300 0.212 0.000 0.894 105 V CB 4.150 36.058 31.823 0.142 0.000 1.015 105 V HN 0.928 9.035 8.190 0.045 0.109 0.432 106 A N 7.571 130.487 122.820 0.159 0.000 2.407 106 A HA -0.037 4.399 4.320 0.045 -0.089 0.248 106 A C -0.761 176.867 177.584 0.074 0.000 1.082 106 A CA 0.378 52.469 52.037 0.090 0.000 0.785 106 A CB 0.519 19.593 19.000 0.124 0.000 1.020 106 A HN 0.205 8.537 8.150 0.304 0.000 0.489 107 T N 0.735 115.318 114.554 0.047 0.000 2.907 107 T HA 0.362 4.736 4.350 0.040 0.000 0.292 107 T C -1.655 173.064 174.700 0.031 0.000 1.043 107 T CA -3.064 59.058 62.100 0.037 0.000 1.003 107 T CB 1.251 70.137 68.868 0.029 0.000 1.084 107 T HN 0.296 8.449 8.240 0.039 0.110 0.483 108 P HA 0.177 4.610 4.420 0.023 0.000 0.232 108 P C -1.667 175.644 177.300 0.018 0.000 1.738 108 P CA 0.396 63.509 63.100 0.021 0.000 0.948 108 P CB -1.217 30.493 31.700 0.018 0.000 1.943 109 D N -0.545 119.867 120.400 0.019 0.000 2.562 109 D HA 0.029 4.678 4.640 0.015 0.000 0.246 109 D C 0.656 176.966 176.300 0.018 0.000 1.347 109 D CA 0.330 54.340 54.000 0.017 0.000 0.800 109 D CB 1.032 41.842 40.800 0.016 0.000 1.111 109 D HN 0.198 8.493 8.370 0.022 0.089 0.508 110 G N 0.038 108.850 108.800 0.020 0.000 2.132 110 G HA2 -0.335 3.637 3.960 0.021 0.000 0.228 110 G HA3 -0.335 3.637 3.960 0.020 0.000 0.228 110 G C -1.318 173.595 174.900 0.022 0.000 1.000 110 G CA 0.397 45.510 45.100 0.021 0.000 0.693 110 G HN -0.133 8.170 8.290 0.021 0.000 0.515 111 G N -3.086 105.727 108.800 0.021 0.000 2.570 111 G HA2 0.332 4.507 3.960 0.018 0.000 0.310 111 G HA3 0.332 4.453 3.960 0.017 -0.151 0.310 111 G C -2.640 172.270 174.900 0.016 0.000 1.266 111 G CA -0.075 45.036 45.100 0.018 0.000 0.825 111 G HN -0.824 7.479 8.290 0.022 0.000 0.483 112 S N -1.614 114.091 115.700 0.008 0.000 2.794 112 S HA 0.626 5.261 4.470 0.022 -0.151 0.299 112 S C -2.250 172.353 174.600 0.004 0.000 1.179 112 S CA -1.654 56.550 58.200 0.007 0.000 0.838 112 S CB 2.825 66.013 63.200 -0.021 0.000 1.206 112 S HN 0.888 9.086 8.310 0.006 0.115 0.523 113 I N -0.159 120.415 120.570 0.008 0.000 2.499 113 I HA 0.382 4.672 4.170 -0.001 -0.120 0.288 113 I C -1.604 174.511 176.117 -0.004 0.000 1.048 113 I CA -0.855 60.448 61.300 0.005 0.000 1.062 113 I CB 3.624 41.635 38.000 0.019 0.000 1.238 113 I HN 0.752 8.837 8.210 0.017 0.136 0.426 114 L N 3.762 124.970 121.223 -0.026 0.000 2.317 114 L HA 0.848 5.335 4.340 -0.035 -0.168 0.281 114 L C -1.591 175.262 176.870 -0.028 0.000 1.024 114 L CA -1.600 53.210 54.840 -0.050 0.000 0.810 114 L CB 2.473 44.459 42.059 -0.121 0.000 1.240 114 L HN 0.722 8.936 8.230 -0.026 0.000 0.427 115 K N 2.650 123.042 120.400 -0.012 0.000 2.483 115 K HA 0.421 4.850 4.320 0.003 -0.107 0.256 115 K C -1.547 175.055 176.600 0.004 0.000 0.961 115 K CA -0.816 55.473 56.287 0.004 0.000 0.873 115 K CB 2.505 35.018 32.500 0.021 0.000 1.107 115 K HN 0.937 9.065 8.250 -0.004 0.120 0.432 116 I N 7.293 127.866 120.570 0.006 0.000 2.330 116 I HA 0.543 4.942 4.170 0.021 -0.216 0.289 116 I C -0.865 175.269 176.117 0.028 0.000 1.001 116 I CA -1.039 60.273 61.300 0.020 0.000 1.193 116 I CB 1.917 39.935 38.000 0.031 0.000 1.345 116 I HN 1.009 9.126 8.210 0.008 0.097 0.461 117 S N 8.946 124.652 115.700 0.011 0.000 2.489 117 S HA 0.336 4.820 4.470 0.024 0.000 0.291 117 S C -1.787 172.801 174.600 -0.019 0.000 1.151 117 S CA -0.746 57.456 58.200 0.004 0.000 1.082 117 S CB 1.251 64.445 63.200 -0.009 0.000 1.019 117 S HN 0.862 9.054 8.310 0.003 0.120 0.492 118 N N 3.006 121.712 118.700 0.010 0.000 2.238 118 N HA 0.230 5.023 4.740 -0.084 -0.104 0.302 118 N C -1.694 173.808 175.510 -0.013 0.000 1.072 118 N CA -0.372 52.669 53.050 -0.015 0.000 0.792 118 N CB 4.006 42.526 38.487 0.054 0.000 1.425 118 N HN 0.385 8.789 8.380 0.044 0.002 0.478 119 K N 1.491 121.863 120.400 -0.047 0.000 2.385 119 K HA 0.771 5.238 4.320 -0.050 -0.177 0.248 119 K C -1.851 174.766 176.600 0.028 0.000 0.955 119 K CA -1.230 55.042 56.287 -0.024 0.000 0.816 119 K CB 4.484 36.990 32.500 0.010 0.000 1.250 119 K HN 0.301 8.408 8.250 -0.082 0.094 0.434 120 Y N 2.340 122.663 120.300 0.038 0.000 2.349 120 Y HA 0.424 5.259 4.550 0.209 -0.159 0.324 120 Y C -0.844 175.089 175.900 0.056 0.000 1.005 120 Y CA -2.163 56.017 58.100 0.134 0.000 1.240 120 Y CB 2.175 40.734 38.460 0.166 0.000 1.117 120 Y HN 1.046 9.262 8.280 0.097 0.123 0.463 121 H N 8.954 128.205 119.070 0.302 0.000 2.620 121 H HA 0.340 4.997 4.556 0.168 0.000 0.313 121 H C -0.928 174.482 175.328 0.137 0.000 1.075 121 H CA 0.345 56.500 56.048 0.179 0.000 1.397 121 H CB 1.129 30.962 29.762 0.118 0.000 1.446 121 H HN 0.828 9.453 8.280 0.780 0.123 0.493 122 T N 1.966 116.626 114.554 0.177 0.000 2.926 122 T HA 0.267 4.740 4.350 0.089 -0.069 0.289 122 T C -1.454 173.302 174.700 0.094 0.000 1.054 122 T CA -1.965 60.192 62.100 0.095 0.000 1.015 122 T CB 2.131 71.007 68.868 0.014 0.000 1.167 122 T HN 0.026 8.363 8.240 0.162 0.000 0.526 123 K N 0.139 120.583 120.400 0.074 0.000 2.454 123 K HA 0.124 4.463 4.320 0.032 0.000 0.279 123 K C -0.047 176.530 176.600 -0.037 0.000 1.020 123 K CA -0.769 55.542 56.287 0.040 0.000 0.850 123 K CB 2.341 34.878 32.500 0.063 0.000 1.529 123 K HN 0.026 8.329 8.250 0.088 0.000 0.390 124 G N 0.186 108.934 108.800 -0.086 0.000 2.564 124 G HA2 -0.310 3.551 3.960 -0.165 0.000 0.309 124 G HA3 -0.310 3.427 3.960 -0.371 0.000 0.309 124 G C -0.879 173.833 174.900 -0.314 0.000 1.320 124 G CA 0.894 45.849 45.100 -0.242 0.000 0.941 124 G HN 0.020 8.286 8.290 -0.040 0.000 0.543 125 D N 2.662 122.751 120.400 -0.519 0.000 2.325 125 D HA 0.046 4.581 4.640 -0.175 0.000 0.225 125 D C 0.160 176.309 176.300 -0.253 0.000 1.096 125 D CA -0.037 53.778 54.000 -0.308 0.000 0.844 125 D CB 0.017 40.681 40.800 -0.227 0.000 0.925 125 D HN 0.094 8.022 8.370 -0.736 0.000 0.513 126 H N 0.349 119.400 119.070 -0.032 0.000 2.534 126 H HA 0.182 4.705 4.556 -0.055 0.000 0.364 126 H C -0.411 174.866 175.328 -0.085 0.000 1.328 126 H CA -0.410 55.604 56.048 -0.056 0.000 1.415 126 H CB 1.062 30.791 29.762 -0.055 0.000 1.573 126 H HN -0.526 7.261 8.280 -0.674 0.089 0.601 127 E N -2.161 118.041 120.200 0.004 0.000 2.368 127 E HA 0.180 4.431 4.350 -0.165 0.000 0.257 127 E C -1.153 175.269 176.600 -0.295 0.000 1.022 127 E CA -1.255 55.052 56.400 -0.155 0.000 0.886 127 E CB 2.990 32.613 29.700 -0.127 0.000 1.740 127 E HN 0.041 8.414 8.360 0.021 0.000 0.456 128 V N 2.045 121.671 119.914 -0.481 0.000 2.305 128 V HA 0.073 3.878 4.120 -0.524 0.000 0.275 128 V C -1.415 174.458 176.094 -0.368 0.000 1.020 128 V CA -1.022 60.934 62.300 -0.573 0.000 0.811 128 V CB 1.025 32.284 31.823 -0.940 0.000 1.031 128 V HN 0.316 8.177 8.190 -0.548 0.000 0.439 129 K N 7.581 127.838 120.400 -0.239 0.000 2.447 129 K HA -0.055 4.197 4.320 -0.114 0.000 0.281 129 K C 1.309 177.838 176.600 -0.118 0.000 1.031 129 K CA 0.211 56.414 56.287 -0.139 0.000 1.019 129 K CB 0.306 32.745 32.500 -0.102 0.000 0.918 129 K HN 0.238 8.348 8.250 -0.233 0.000 0.476 130 A N 6.734 129.510 122.820 -0.073 0.000 2.009 130 A HA -0.433 3.840 4.320 -0.079 0.000 0.222 130 A C 1.997 179.533 177.584 -0.080 0.000 1.175 130 A CA 3.020 55.018 52.037 -0.066 0.000 0.651 130 A CB -0.621 18.363 19.000 -0.027 0.000 0.815 130 A HN 0.800 8.919 8.150 -0.053 0.000 0.459 131 E N -1.107 119.053 120.200 -0.067 0.000 2.063 131 E HA -0.456 3.860 4.350 -0.055 0.000 0.221 131 E C 2.411 178.970 176.600 -0.067 0.000 1.052 131 E CA 4.264 60.626 56.400 -0.063 0.000 0.891 131 E CB -0.732 28.931 29.700 -0.062 0.000 0.792 131 E HN 0.449 8.750 8.360 -0.061 0.023 0.482 132 Q N -1.772 117.987 119.800 -0.068 0.000 2.248 132 Q HA -0.297 4.009 4.340 -0.056 0.000 0.208 132 Q C 2.602 178.607 176.000 0.009 0.000 0.984 132 Q CA 3.035 58.816 55.803 -0.036 0.000 0.875 132 Q CB -0.075 28.647 28.738 -0.027 0.000 0.910 132 Q HN -0.255 7.967 8.270 -0.080 0.000 0.433 133 V N 0.835 120.735 119.914 -0.023 0.000 2.323 133 V HA -0.422 3.709 4.120 0.018 0.000 0.244 133 V C 1.637 177.641 176.094 -0.151 0.000 1.041 133 V CA 4.030 66.269 62.300 -0.101 0.000 1.025 133 V CB -0.452 31.192 31.823 -0.298 0.000 0.656 133 V HN -0.799 7.210 8.190 -0.058 0.145 0.451 134 K N -0.321 120.003 120.400 -0.127 0.000 2.147 134 K HA -0.349 3.908 4.320 -0.105 0.000 0.205 134 K C 2.268 178.838 176.600 -0.051 0.000 1.049 134 K CA 3.261 59.495 56.287 -0.089 0.000 0.936 134 K CB -0.109 32.352 32.500 -0.065 0.000 0.722 134 K HN 0.761 8.806 8.250 -0.116 0.136 0.446 135 A N -1.426 121.369 122.820 -0.043 0.000 1.968 135 A HA -0.064 4.246 4.320 -0.017 0.000 0.217 135 A C 1.619 179.204 177.584 0.002 0.000 1.169 135 A CA 2.654 54.678 52.037 -0.022 0.000 0.638 135 A CB -0.610 18.367 19.000 -0.038 0.000 0.812 135 A HN 0.284 8.382 8.150 -0.051 0.021 0.446 136 S N -1.688 114.012 115.700 0.000 0.000 2.387 136 S HA -0.265 4.239 4.470 0.057 0.000 0.226 136 S C 2.094 176.717 174.600 0.037 0.000 1.026 136 S CA 3.101 61.320 58.200 0.031 0.000 0.972 136 S CB -0.348 62.866 63.200 0.023 0.000 0.814 136 S HN -0.683 7.489 8.310 -0.018 0.127 0.477 137 K N 1.927 122.328 120.400 0.001 0.000 2.097 137 K HA -0.296 4.046 4.320 0.036 0.000 0.205 137 K C 1.731 178.351 176.600 0.033 0.000 1.050 137 K CA 3.454 59.749 56.287 0.014 0.000 0.938 137 K CB -0.094 32.390 32.500 -0.026 0.000 0.718 137 K HN -0.217 8.013 8.250 -0.035 0.000 0.442 138 E N -0.610 119.605 120.200 0.023 0.000 2.072 138 E HA -0.268 4.101 4.350 0.032 0.000 0.191 138 E C 2.155 178.788 176.600 0.055 0.000 0.985 138 E CA 3.049 59.468 56.400 0.032 0.000 0.801 138 E CB -0.000 29.711 29.700 0.018 0.000 0.750 138 E HN -0.628 7.736 8.360 0.008 0.000 0.452 139 L N -0.910 120.351 121.223 0.065 0.000 2.072 139 L HA -0.207 4.181 4.340 0.079 0.000 0.205 139 L C 2.117 179.063 176.870 0.127 0.000 1.079 139 L CA 2.651 57.545 54.840 0.089 0.000 0.752 139 L CB -0.181 41.938 42.059 0.099 0.000 0.906 139 L HN -0.325 7.937 8.230 0.054 0.000 0.436 140 G N -1.768 107.112 108.800 0.133 0.000 2.418 140 G HA2 -0.386 3.722 3.960 0.247 0.000 0.217 140 G HA3 -0.386 3.670 3.960 0.160 0.000 0.217 140 G C 1.249 176.248 174.900 0.164 0.000 1.158 140 G CA 2.224 47.432 45.100 0.180 0.000 0.771 140 G HN 0.408 8.652 8.290 0.107 0.111 0.545 141 E N 1.310 121.578 120.200 0.112 0.000 2.150 141 E HA -0.272 4.131 4.350 0.088 0.000 0.193 141 E C 2.373 179.036 176.600 0.104 0.000 0.985 141 E CA 3.354 59.809 56.400 0.093 0.000 0.814 141 E CB -0.151 29.587 29.700 0.064 0.000 0.752 141 E HN -0.205 8.211 8.360 0.094 0.000 0.466 142 T N 2.674 117.291 114.554 0.105 0.000 2.915 142 T HA -0.252 4.147 4.350 0.082 0.000 0.269 142 T C 1.933 176.713 174.700 0.133 0.000 1.071 142 T CA 4.435 66.595 62.100 0.099 0.000 1.132 142 T CB -0.470 68.448 68.868 0.082 0.000 0.878 142 T HN -0.421 7.776 8.240 0.101 0.104 0.479 143 L N 0.651 121.992 121.223 0.198 0.000 2.044 143 L HA -0.264 4.188 4.340 0.188 0.000 0.205 143 L C 1.677 178.741 176.870 0.323 0.000 1.075 143 L CA 3.319 58.325 54.840 0.276 0.000 0.747 143 L CB -0.487 41.866 42.059 0.491 0.000 0.903 143 L HN -0.278 7.948 8.230 0.203 0.126 0.435 144 L N -3.602 117.804 121.223 0.306 0.000 2.141 144 L HA -0.260 4.276 4.340 0.326 0.000 0.209 144 L C 1.730 178.685 176.870 0.142 0.000 1.094 144 L CA 3.316 58.287 54.840 0.218 0.000 0.763 144 L CB -0.764 41.342 42.059 0.078 0.000 0.908 144 L HN -0.498 7.888 8.230 0.260 0.000 0.437 145 R N -1.186 119.385 120.500 0.118 0.000 2.119 145 R HA -0.378 4.006 4.340 0.074 0.000 0.222 145 R C 1.780 178.134 176.300 0.090 0.000 1.088 145 R CA 2.948 59.099 56.100 0.086 0.000 0.984 145 R CB 0.040 30.383 30.300 0.072 0.000 0.884 145 R HN -0.201 8.042 8.270 0.127 0.103 0.447 146 A N 0.112 122.989 122.820 0.094 0.000 1.902 146 A HA -0.206 4.169 4.320 0.091 0.000 0.217 146 A C 2.173 179.807 177.584 0.085 0.000 1.181 146 A CA 3.198 55.283 52.037 0.080 0.000 0.623 146 A CB -0.842 18.184 19.000 0.044 0.000 0.818 146 A HN 0.089 8.115 8.150 0.108 0.189 0.443 147 V N -0.942 119.010 119.914 0.063 0.000 2.323 147 V HA -0.503 3.611 4.120 -0.010 0.000 0.244 147 V C 1.446 177.609 176.094 0.115 0.000 1.041 147 V CA 4.618 66.949 62.300 0.051 0.000 1.025 147 V CB -0.400 31.463 31.823 0.067 0.000 0.656 147 V HN -0.510 7.732 8.190 0.087 0.000 0.451 148 E N -0.483 119.779 120.200 0.103 0.000 2.085 148 E HA -0.442 3.958 4.350 0.083 0.000 0.194 148 E C 2.336 178.991 176.600 0.093 0.000 0.994 148 E CA 3.489 59.942 56.400 0.087 0.000 0.801 148 E CB -0.241 29.499 29.700 0.066 0.000 0.743 148 E HN -0.671 7.751 8.360 0.105 0.000 0.453 149 S N -0.707 115.051 115.700 0.096 0.000 2.356 149 S HA -0.326 4.168 4.470 0.039 0.000 0.223 149 S C 1.906 176.559 174.600 0.087 0.000 1.032 149 S CA 3.551 61.795 58.200 0.074 0.000 1.005 149 S CB -0.035 63.211 63.200 0.078 0.000 0.867 149 S HN -0.203 8.162 8.310 0.098 0.003 0.449 150 Y N 1.662 121.965 120.300 0.004 0.000 2.006 150 Y HA -0.469 4.081 4.550 -0.000 0.000 0.266 150 Y C 2.351 178.271 175.900 0.034 0.000 1.133 150 Y CA 3.959 62.063 58.100 0.006 0.000 1.098 150 Y CB 0.112 38.568 38.460 -0.007 0.000 0.969 150 Y HN -0.557 7.896 8.280 0.288 0.000 0.482 151 L N -2.101 119.281 121.223 0.265 0.000 2.103 151 L HA -0.503 3.986 4.340 0.248 0.000 0.215 151 L C 2.001 179.008 176.870 0.227 0.000 1.080 151 L CA 3.451 58.424 54.840 0.222 0.000 0.764 151 L CB -0.332 41.825 42.059 0.164 0.000 0.890 151 L HN -0.225 8.189 8.230 0.307 0.000 0.435 152 L N -3.241 118.035 121.223 0.088 0.000 2.240 152 L HA -0.203 4.137 4.340 0.001 0.000 0.211 152 L C 0.342 177.069 176.870 -0.238 0.000 1.106 152 L CA 1.936 56.753 54.840 -0.037 0.000 0.793 152 L CB 0.084 42.130 42.059 -0.021 0.000 0.927 152 L HN -0.636 7.530 8.230 0.085 0.115 0.446 153 A N -2.989 119.716 122.820 -0.191 0.000 2.412 153 A HA 0.043 4.211 4.320 -0.253 0.000 0.253 153 A C -0.440 176.992 177.584 -0.254 0.000 1.334 153 A CA -0.237 51.647 52.037 -0.256 0.000 0.929 153 A CB -0.580 18.262 19.000 -0.263 0.000 0.983 153 A HN -0.003 7.908 8.150 -0.116 0.169 0.508 154 H N -1.302 117.712 119.070 -0.094 0.000 2.509 154 H HA 0.093 4.589 4.556 -0.099 0.000 0.360 154 H C -0.738 174.569 175.328 -0.036 0.000 1.398 154 H CA -0.891 55.117 56.048 -0.067 0.000 1.429 154 H CB 1.064 30.812 29.762 -0.023 0.000 1.611 154 H HN -0.551 7.354 8.280 -0.440 0.110 0.606 155 S N 0.537 116.412 115.700 0.291 0.000 2.413 155 S HA 0.126 4.730 4.470 0.225 0.000 0.170 155 S C -1.052 173.657 174.600 0.182 0.000 1.294 155 S CA -0.112 58.216 58.200 0.213 0.000 1.201 155 S CB 0.992 64.242 63.200 0.083 0.000 1.328 155 S HN 0.149 8.613 8.310 0.257 0.000 0.418 156 D N 4.588 125.111 120.400 0.205 0.000 2.423 156 D HA 0.118 4.789 4.640 0.052 0.000 0.208 156 D C -1.057 175.293 176.300 0.084 0.000 1.068 156 D CA 0.702 54.747 54.000 0.074 0.000 0.860 156 D CB 1.026 41.812 40.800 -0.025 0.000 0.992 156 D HN 0.568 9.152 8.370 0.357 0.000 0.504 157 A N -1.670 121.229 122.820 0.132 0.000 2.527 157 A HA 0.272 4.660 4.320 0.115 0.000 0.293 157 A C -1.587 176.125 177.584 0.214 0.000 1.117 157 A CA -0.091 52.027 52.037 0.135 0.000 0.723 157 A CB 1.484 20.546 19.000 0.102 0.000 1.313 157 A HN -0.804 7.452 8.150 0.176 0.000 0.411 158 Y N -0.651 119.661 120.300 0.021 0.000 2.472 158 Y HA 0.198 4.755 4.550 0.011 0.000 0.288 158 Y C -0.797 175.109 175.900 0.010 0.000 1.154 158 Y CA 0.050 58.158 58.100 0.013 0.000 1.238 158 Y CB 0.875 39.339 38.460 0.008 0.000 1.287 158 Y HN 0.383 8.810 8.280 0.245 0.000 0.524 159 N N 0.000 118.726 118.700 0.043 0.000 1.763 159 N HA 0.000 4.656 4.740 -0.139 0.000 0.220 159 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 159 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 159 N HN 0.000 8.473 8.380 0.154 0.000 0.667