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 2l1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADWQKKLTP EQFYVTREKG TEAPFSGMYL NNKETGMYHC VCCDSPLFSS DATA SEQUENCE EKKYCSGTGW PSFSEAYGSK GSDESHTGIL RRLDTSLGCP RMEVVCKQCE DATA SEQUENCE AHLGHVFPDG PKPTGQRFCI NSVALKFKPS KPAAALEHHH HHH 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 M HA 0.000 4.428 4.480 -0.086 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.059 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 A N -1.026 121.777 122.820 -0.029 0.000 2.816 2 A HA -0.151 4.171 4.320 0.002 0.000 0.270 2 A C -1.402 176.208 177.584 0.044 0.000 1.413 2 A CA 0.825 52.865 52.037 0.006 0.000 0.866 2 A CB -1.333 17.676 19.000 0.016 0.000 1.032 2 A HN 0.011 8.132 8.150 -0.048 0.000 0.642 3 D N -5.846 114.568 120.400 0.023 0.000 2.592 3 D HA 0.084 4.826 4.640 0.169 0.000 0.263 3 D C -0.772 175.590 176.300 0.104 0.000 1.132 3 D CA -0.861 53.199 54.000 0.099 0.000 0.996 3 D CB 1.711 42.543 40.800 0.053 0.000 1.442 3 D HN -0.189 8.108 8.370 -0.043 0.047 0.486 4 W N -2.393 118.898 121.300 -0.014 0.000 2.942 4 W HA 0.263 4.909 4.660 -0.023 0.000 0.260 4 W C 1.217 177.728 176.519 -0.014 0.000 1.101 4 W CA 1.438 58.773 57.345 -0.016 0.000 1.436 4 W CB 1.210 30.663 29.460 -0.011 0.000 0.883 4 W HN -0.027 8.370 8.180 0.361 0.000 0.646 5 Q N 0.842 120.765 119.800 0.206 0.000 1.975 5 Q HA -0.329 4.086 4.340 0.126 0.000 0.205 5 Q C 2.313 178.362 176.000 0.081 0.000 0.990 5 Q CA 3.857 59.735 55.803 0.124 0.000 0.845 5 Q CB -0.981 27.814 28.738 0.096 0.000 0.913 5 Q HN 0.131 8.535 8.270 0.222 0.000 0.420 6 K N -1.108 119.327 120.400 0.057 0.000 2.280 6 K HA -0.278 4.072 4.320 0.050 0.000 0.202 6 K C 2.464 179.060 176.600 -0.006 0.000 1.047 6 K CA 2.216 58.522 56.287 0.031 0.000 0.942 6 K CB -0.602 31.910 32.500 0.019 0.000 0.739 6 K HN -0.352 7.996 8.250 0.064 -0.060 0.457 7 K N -1.408 118.975 120.400 -0.029 0.000 2.103 7 K HA -0.220 4.030 4.320 -0.118 0.000 0.204 7 K C 1.968 178.544 176.600 -0.039 0.000 1.052 7 K CA 2.680 58.921 56.287 -0.077 0.000 0.945 7 K CB 0.050 32.469 32.500 -0.134 0.000 0.722 7 K HN -0.293 8.203 8.250 -0.007 -0.250 0.443 8 L N -2.728 118.505 121.223 0.017 0.000 2.307 8 L HA -0.015 4.329 4.340 0.007 0.000 0.211 8 L C 1.102 177.977 176.870 0.008 0.000 1.099 8 L CA 1.445 56.303 54.840 0.029 0.000 0.816 8 L CB 1.219 43.331 42.059 0.088 0.000 0.952 8 L HN -0.439 7.731 8.230 0.049 0.090 0.455 9 T N -1.677 112.891 114.554 0.025 0.000 3.542 9 T HA 0.342 4.688 4.350 -0.006 0.000 0.276 9 T C -1.947 172.798 174.700 0.074 0.000 1.412 9 T CA -3.132 58.991 62.100 0.038 0.000 1.664 9 T CB 0.483 69.393 68.868 0.069 0.000 0.863 9 T HN 0.021 8.179 8.240 0.039 0.105 0.661 10 P HA 0.178 4.729 4.420 0.118 -0.060 0.270 10 P C -1.279 176.175 177.300 0.257 0.000 1.223 10 P CA -0.054 63.137 63.100 0.151 0.000 0.785 10 P CB 0.784 32.594 31.700 0.182 0.000 0.923 11 E N 0.958 121.302 120.200 0.240 0.000 2.949 11 E HA -0.011 4.487 4.350 0.248 0.000 0.182 11 E C 1.505 178.227 176.600 0.204 0.000 1.154 11 E CA 1.290 57.819 56.400 0.216 0.000 1.205 11 E CB 0.182 29.970 29.700 0.147 0.000 1.865 11 E HN 0.107 8.591 8.360 0.206 0.000 0.516 12 Q N 0.240 120.147 119.800 0.179 0.000 2.226 12 Q HA -0.223 4.181 4.340 0.107 0.000 0.204 12 Q C 2.471 178.583 176.000 0.186 0.000 0.975 12 Q CA 3.180 59.076 55.803 0.154 0.000 0.866 12 Q CB -0.113 28.707 28.738 0.137 0.000 0.915 12 Q HN 0.357 8.724 8.270 0.162 0.000 0.440 13 F N -3.250 116.765 119.950 0.108 0.000 2.664 13 F HA -0.043 4.542 4.527 0.098 0.000 0.296 13 F C 0.362 176.277 175.800 0.192 0.000 1.125 13 F CA 1.271 59.342 58.000 0.117 0.000 1.444 13 F CB 0.320 39.373 39.000 0.088 0.000 1.114 13 F HN 0.023 8.535 8.300 0.394 0.024 0.576 14 Y N -0.589 119.821 120.300 0.183 0.000 2.230 14 Y HA -0.210 4.423 4.550 0.137 0.000 0.294 14 Y C 1.097 177.038 175.900 0.069 0.000 1.120 14 Y CA 0.953 59.129 58.100 0.126 0.000 1.129 14 Y CB 0.798 39.336 38.460 0.129 0.000 1.040 14 Y HN -0.543 7.799 8.280 0.396 0.176 0.519 15 V N -1.118 118.785 119.914 -0.018 0.000 2.469 15 V HA -0.508 3.444 4.120 -0.280 0.000 0.251 15 V C 1.579 177.640 176.094 -0.055 0.000 1.064 15 V CA 4.438 66.663 62.300 -0.125 0.000 1.066 15 V CB -0.569 31.218 31.823 -0.061 0.000 0.667 15 V HN 0.091 8.339 8.190 0.097 0.000 0.461 16 T N -3.284 111.256 114.554 -0.024 0.000 3.007 16 T HA -0.353 3.983 4.350 -0.024 0.000 0.270 16 T C 0.877 175.550 174.700 -0.046 0.000 1.107 16 T CA 2.574 64.646 62.100 -0.047 0.000 1.118 16 T CB -0.125 68.674 68.868 -0.116 0.000 0.889 16 T HN -0.441 7.778 8.240 -0.001 0.021 0.506 17 R N -0.732 119.767 120.500 -0.002 0.000 2.112 17 R HA -0.087 4.264 4.340 0.018 0.000 0.216 17 R C 1.181 177.519 176.300 0.063 0.000 1.080 17 R CA 1.330 57.462 56.100 0.052 0.000 0.996 17 R CB 0.502 30.894 30.300 0.153 0.000 0.902 17 R HN -0.261 7.858 8.270 0.028 0.167 0.449 18 E N -2.415 117.789 120.200 0.006 0.000 2.409 18 E HA -0.117 4.279 4.350 0.076 0.000 0.198 18 E C 1.470 178.139 176.600 0.116 0.000 1.024 18 E CA 0.818 57.223 56.400 0.007 0.000 0.861 18 E CB -0.412 29.172 29.700 -0.193 0.000 0.788 18 E HN -0.327 7.934 8.360 -0.053 0.067 0.521 19 K N -0.455 119.996 120.400 0.085 0.000 3.256 19 K HA -0.222 4.229 4.320 0.219 0.000 0.285 19 K C 0.034 176.699 176.600 0.108 0.000 1.086 19 K CA 0.709 57.069 56.287 0.123 0.000 1.125 19 K CB -1.994 30.537 32.500 0.050 0.000 1.292 19 K HN -0.244 7.991 8.250 0.030 0.033 0.312 20 G N -1.801 107.090 108.800 0.151 0.000 4.589 20 G HA2 0.040 4.008 3.960 0.014 0.000 0.218 20 G HA3 0.040 4.011 3.960 0.019 0.000 0.218 20 G C -0.879 174.026 174.900 0.008 0.000 0.678 20 G CA -0.110 45.020 45.100 0.050 0.000 0.859 20 G HN 0.240 8.571 8.290 0.253 0.111 0.650 21 T N 0.913 115.536 114.554 0.114 0.000 2.883 21 T HA 0.236 4.566 4.350 -0.034 0.000 0.301 21 T C -1.687 173.164 174.700 0.252 0.000 1.158 21 T CA -1.403 60.747 62.100 0.083 0.000 1.007 21 T CB 2.027 70.943 68.868 0.080 0.000 1.186 21 T HN -0.581 7.797 8.240 0.230 0.000 0.499 22 E N 4.311 124.582 120.200 0.118 0.000 2.232 22 E HA 0.136 4.661 4.350 0.291 0.000 0.265 22 E C -1.921 174.737 176.600 0.096 0.000 1.001 22 E CA -0.980 55.513 56.400 0.155 0.000 0.870 22 E CB 1.060 30.790 29.700 0.049 0.000 1.175 22 E HN 0.186 8.556 8.360 0.018 0.000 0.407 23 A N 1.910 124.777 122.820 0.079 0.000 2.486 23 A HA 0.387 4.757 4.320 0.083 0.000 0.300 23 A C -2.786 174.845 177.584 0.079 0.000 1.048 23 A CA -2.164 49.928 52.037 0.092 0.000 0.696 23 A CB 1.861 20.950 19.000 0.147 0.000 1.278 23 A HN 0.338 8.514 8.150 0.044 0.000 0.405 24 P HA 0.241 4.713 4.420 0.087 0.000 0.277 24 P C -0.345 177.094 177.300 0.231 0.000 1.276 24 P CA -0.953 62.221 63.100 0.123 0.000 0.788 24 P CB 0.937 32.702 31.700 0.107 0.000 1.114 25 F N -2.020 117.955 119.950 0.041 0.000 3.084 25 F HA -0.328 4.226 4.527 0.046 0.000 0.286 25 F C 0.091 175.934 175.800 0.071 0.000 0.855 25 F CA 0.378 58.409 58.000 0.051 0.000 1.091 25 F CB -0.977 38.051 39.000 0.047 0.000 1.177 25 F HN 0.117 8.558 8.300 0.234 0.000 0.542 26 S N -0.562 115.152 115.700 0.024 0.000 2.441 26 S HA -0.316 4.208 4.470 0.090 0.000 0.242 26 S C 1.587 176.179 174.600 -0.014 0.000 1.018 26 S CA 2.233 60.456 58.200 0.037 0.000 0.988 26 S CB 0.097 63.322 63.200 0.042 0.000 0.778 26 S HN 0.175 8.455 8.310 0.082 0.080 0.498 27 G N 1.239 109.934 108.800 -0.175 0.000 2.815 27 G HA2 -0.430 3.345 3.960 -0.309 0.000 0.326 27 G HA3 -0.430 3.361 3.960 -0.282 0.000 0.326 27 G C 1.326 176.175 174.900 -0.085 0.000 1.191 27 G CA 1.749 46.711 45.100 -0.229 0.000 0.965 27 G HN 0.076 8.170 8.290 -0.240 0.052 0.564 28 M N 3.485 123.055 119.600 -0.051 0.000 2.435 28 M HA -0.279 4.168 4.480 -0.054 0.000 0.262 28 M C 0.635 176.915 176.300 -0.034 0.000 1.065 28 M CA 2.377 57.651 55.300 -0.043 0.000 1.076 28 M CB 0.136 32.709 32.600 -0.045 0.000 1.403 28 M HN 0.015 8.273 8.290 -0.054 0.000 0.454 29 Y N -3.279 116.981 120.300 -0.066 0.000 2.466 29 Y HA -0.177 4.335 4.550 -0.064 0.000 0.272 29 Y C 0.516 176.388 175.900 -0.046 0.000 1.169 29 Y CA 1.406 59.472 58.100 -0.056 0.000 1.285 29 Y CB 0.103 38.537 38.460 -0.044 0.000 1.078 29 Y HN -0.199 8.014 8.280 0.146 0.155 0.523 30 L N -3.025 118.261 121.223 0.104 0.000 2.509 30 L HA -0.142 4.244 4.340 0.076 0.000 0.222 30 L C -0.095 176.797 176.870 0.036 0.000 1.123 30 L CA 0.321 55.194 54.840 0.056 0.000 0.856 30 L CB -0.087 41.974 42.059 0.004 0.000 0.985 30 L HN -0.329 7.757 8.230 0.050 0.173 0.456 31 N N -0.665 118.046 118.700 0.017 0.000 2.531 31 N HA -0.068 4.672 4.740 0.001 0.000 0.301 31 N C -0.221 175.288 175.510 -0.002 0.000 1.310 31 N CA -0.734 52.314 53.050 -0.003 0.000 0.949 31 N CB 0.004 38.477 38.487 -0.024 0.000 1.111 31 N HN -0.568 7.772 8.380 0.013 0.047 0.565 32 N N 0.043 118.732 118.700 -0.018 0.000 2.371 32 N HA -0.129 4.606 4.740 -0.008 0.000 0.243 32 N C -0.470 175.008 175.510 -0.055 0.000 1.287 32 N CA 0.720 53.755 53.050 -0.024 0.000 0.911 32 N CB 0.602 39.075 38.487 -0.025 0.000 1.142 32 N HN 0.163 8.529 8.380 -0.022 0.000 0.451 33 K N 1.509 121.875 120.400 -0.057 0.000 2.613 33 K HA 0.263 4.504 4.320 -0.131 0.000 0.248 33 K C -1.136 175.423 176.600 -0.069 0.000 0.959 33 K CA -0.912 55.316 56.287 -0.098 0.000 0.855 33 K CB 0.231 32.653 32.500 -0.131 0.000 1.143 33 K HN 0.205 8.435 8.250 -0.033 0.000 0.437 34 E N 3.805 123.961 120.200 -0.073 0.000 2.470 34 E HA -0.124 4.203 4.350 -0.039 0.000 0.258 34 E C -0.147 176.429 176.600 -0.039 0.000 1.295 34 E CA 0.282 56.651 56.400 -0.052 0.000 1.032 34 E CB 0.869 30.537 29.700 -0.053 0.000 0.980 34 E HN 0.197 8.506 8.360 -0.086 0.000 0.500 35 T N -1.008 113.532 114.554 -0.023 0.000 2.874 35 T HA -0.011 4.348 4.350 0.014 0.000 0.281 35 T C -0.163 174.532 174.700 -0.009 0.000 0.994 35 T CA 0.130 62.229 62.100 -0.002 0.000 1.015 35 T CB 0.637 69.507 68.868 0.003 0.000 1.028 35 T HN 0.089 8.313 8.240 -0.026 0.000 0.523 36 G N -1.080 107.730 108.800 0.017 0.000 2.398 36 G HA2 0.262 4.267 3.960 0.001 0.000 0.251 36 G HA3 0.262 4.274 3.960 -0.054 -0.084 0.251 36 G C -2.879 172.041 174.900 0.035 0.000 1.277 36 G CA 0.441 45.538 45.100 -0.006 0.000 0.927 36 G HN -0.212 8.110 8.290 0.053 0.000 0.477 37 M N -3.988 115.592 119.600 -0.033 0.000 2.721 37 M HA 0.756 5.567 4.480 0.248 -0.182 0.271 37 M C -2.599 173.626 176.300 -0.126 0.000 1.259 37 M CA -0.467 54.867 55.300 0.055 0.000 0.835 37 M CB 4.464 37.124 32.600 0.100 0.000 1.689 37 M HN 0.665 8.902 8.290 -0.089 0.000 0.470 38 Y N -3.146 117.285 120.300 0.218 0.000 2.462 38 Y HA 0.815 5.652 4.550 0.219 -0.156 0.346 38 Y C -0.592 175.369 175.900 0.102 0.000 0.976 38 Y CA -1.703 56.515 58.100 0.197 0.000 1.044 38 Y CB 3.354 41.956 38.460 0.236 0.000 1.230 38 Y HN 0.703 9.224 8.280 0.402 0.000 0.455 39 H N -3.389 115.757 119.070 0.126 0.000 3.008 39 H HA 0.613 5.186 4.556 -0.105 -0.081 0.354 39 H C -1.041 174.292 175.328 0.010 0.000 1.252 39 H CA -1.974 54.065 56.048 -0.015 0.000 1.117 39 H CB 2.453 32.183 29.762 -0.054 0.000 1.857 39 H HN 0.891 8.996 8.280 -0.107 0.111 0.547 40 C N -0.620 118.716 119.300 0.061 0.000 2.703 40 C HA -0.006 4.448 4.460 -0.010 0.000 0.411 40 C C 0.080 175.107 174.990 0.062 0.000 1.290 40 C CA 2.009 61.042 59.018 0.026 0.000 2.054 40 C CB -0.886 26.872 27.740 0.030 0.000 2.732 40 C HN -0.056 8.214 8.230 0.066 0.000 0.650 41 V N 0.995 120.908 119.914 -0.002 0.000 3.043 41 V HA 0.230 4.389 4.120 0.066 0.000 0.357 41 V C -0.042 176.064 176.094 0.019 0.000 1.372 41 V CA -0.215 62.096 62.300 0.019 0.000 1.214 41 V CB 0.575 32.384 31.823 -0.022 0.000 1.224 41 V HN 0.198 8.376 8.190 -0.020 0.000 0.507 42 C N -1.342 117.972 119.300 0.022 0.000 2.553 42 C HA 0.058 4.529 4.460 0.020 0.000 0.447 42 C C 0.426 175.430 174.990 0.022 0.000 1.351 42 C CA -0.103 58.928 59.018 0.020 0.000 2.354 42 C CB 0.565 28.315 27.740 0.017 0.000 2.905 42 C HN -0.138 8.024 8.230 0.028 0.085 0.554 43 C N -0.959 118.355 119.300 0.023 0.000 3.102 43 C HA 0.204 4.674 4.460 0.017 0.000 0.102 43 C C -0.391 174.608 174.990 0.015 0.000 2.375 43 C CA -0.663 58.365 59.018 0.017 0.000 1.250 43 C CB 0.729 28.476 27.740 0.012 0.000 2.109 43 C HN 0.047 8.292 8.230 0.025 0.000 0.467 44 D N -0.306 120.098 120.400 0.007 0.000 2.017 44 D HA 0.101 4.734 4.640 -0.011 0.000 0.336 44 D C -0.457 175.826 176.300 -0.029 0.000 1.104 44 D CA 0.166 54.159 54.000 -0.010 0.000 0.965 44 D CB 2.032 42.824 40.800 -0.013 0.000 1.864 44 D HN 0.181 8.554 8.370 0.005 0.000 0.538 45 S N 1.882 117.563 115.700 -0.033 0.000 2.508 45 S HA 0.492 4.910 4.470 -0.085 0.000 0.284 45 S C -2.129 172.428 174.600 -0.073 0.000 1.192 45 S CA -1.870 56.286 58.200 -0.073 0.000 1.070 45 S CB 1.052 64.196 63.200 -0.092 0.000 1.004 45 S HN -0.476 7.819 8.310 -0.025 0.000 0.493 46 P HA 0.032 4.555 4.420 0.002 -0.102 0.280 46 P C -1.708 175.458 177.300 -0.224 0.000 1.244 46 P CA -0.215 62.831 63.100 -0.091 0.000 0.784 46 P CB 0.779 32.432 31.700 -0.079 0.000 0.913 47 L N -0.358 120.636 121.223 -0.383 0.000 3.066 47 L HA 0.330 4.373 4.340 -0.495 0.000 0.272 47 L C -1.290 175.092 176.870 -0.813 0.000 1.101 47 L CA 0.124 54.512 54.840 -0.755 0.000 1.022 47 L CB 3.125 44.438 42.059 -1.242 0.000 1.600 47 L HN 0.210 8.261 8.230 -0.299 0.000 0.559 48 F N -1.482 118.423 119.950 -0.076 0.000 2.539 48 F HA 0.184 4.610 4.527 -0.169 0.000 0.318 48 F C -1.626 174.240 175.800 0.111 0.000 1.135 48 F CA -1.884 56.016 58.000 -0.166 0.000 0.915 48 F CB 2.450 41.046 39.000 -0.674 0.000 1.176 48 F HN -0.434 7.684 8.300 -0.304 0.000 0.440 49 S N 4.568 120.482 115.700 0.356 0.000 2.513 49 S HA 0.275 5.036 4.470 0.337 -0.089 0.276 49 S C 0.719 175.663 174.600 0.574 0.000 1.254 49 S CA -0.110 58.327 58.200 0.394 0.000 1.053 49 S CB 0.728 64.121 63.200 0.323 0.000 0.958 49 S HN 0.160 8.664 8.310 0.323 0.000 0.491 50 S N 4.814 120.855 115.700 0.568 0.000 2.500 50 S HA -0.278 4.600 4.470 0.680 0.000 0.239 50 S C 1.716 176.440 174.600 0.206 0.000 0.989 50 S CA 2.616 61.117 58.200 0.501 0.000 0.951 50 S CB -0.352 63.047 63.200 0.332 0.000 0.759 50 S HN 0.657 9.084 8.310 0.397 0.121 0.523 51 E N 1.482 121.782 120.200 0.166 0.000 2.118 51 E HA -0.255 4.107 4.350 0.020 0.000 0.195 51 E C 0.867 177.452 176.600 -0.026 0.000 0.992 51 E CA 2.394 58.821 56.400 0.046 0.000 0.804 51 E CB -0.172 29.547 29.700 0.031 0.000 0.741 51 E HN -0.136 8.285 8.360 0.221 0.072 0.458 52 K N -3.885 116.534 120.400 0.031 0.000 2.458 52 K HA 0.046 4.271 4.320 -0.158 0.000 0.194 52 K C -0.578 175.956 176.600 -0.111 0.000 1.024 52 K CA -1.325 54.934 56.287 -0.046 0.000 1.108 52 K CB -0.259 32.268 32.500 0.045 0.000 0.846 52 K HN -0.672 7.664 8.250 0.178 0.020 0.518 53 K N 0.948 121.259 120.400 -0.148 0.000 2.451 53 K HA -0.037 4.144 4.320 -0.598 -0.220 0.280 53 K C 0.937 177.468 176.600 -0.116 0.000 1.020 53 K CA -0.281 55.827 56.287 -0.297 0.000 1.008 53 K CB 0.008 32.359 32.500 -0.248 0.000 0.917 53 K HN -0.610 7.405 8.250 -0.050 0.205 0.478 54 Y N 7.374 127.555 120.300 -0.198 0.000 2.790 54 Y HA -0.104 4.411 4.550 -0.060 0.000 0.348 54 Y C -0.633 175.243 175.900 -0.040 0.000 1.183 54 Y CA 0.680 58.734 58.100 -0.076 0.000 2.002 54 Y CB -2.110 36.337 38.460 -0.023 0.000 2.086 54 Y HN 0.037 8.403 8.280 0.143 0.000 0.412 55 C N 1.123 120.459 119.300 0.061 0.000 2.633 55 C HA -0.197 4.304 4.460 0.069 0.000 0.345 55 C C 0.501 175.521 174.990 0.050 0.000 1.384 55 C CA 0.544 59.590 59.018 0.047 0.000 2.418 55 C CB 1.643 29.388 27.740 0.008 0.000 2.425 55 C HN 0.040 8.210 8.230 -0.005 0.057 0.705 56 S N -0.780 114.944 115.700 0.039 0.000 3.225 56 S HA -0.283 4.204 4.470 0.028 0.000 0.308 56 S C -0.474 174.150 174.600 0.040 0.000 1.270 56 S CA 0.503 58.722 58.200 0.030 0.000 1.011 56 S CB -1.360 61.847 63.200 0.012 0.000 1.138 56 S HN 0.341 8.673 8.310 0.036 0.000 0.661 57 G N 1.176 110.014 108.800 0.064 0.000 2.797 57 G HA2 0.118 4.103 3.960 0.041 0.000 0.211 57 G HA3 0.118 4.131 3.960 0.088 0.000 0.211 57 G C -0.172 174.753 174.900 0.043 0.000 1.236 57 G CA 0.847 45.983 45.100 0.060 0.000 0.833 57 G HN 0.093 8.310 8.290 0.082 0.122 0.624 58 T N -0.245 114.347 114.554 0.063 0.000 2.969 58 T HA 0.145 4.507 4.350 0.021 0.000 0.258 58 T C 0.430 175.179 174.700 0.083 0.000 0.962 58 T CA -0.293 61.837 62.100 0.050 0.000 0.903 58 T CB 2.032 70.916 68.868 0.027 0.000 1.177 58 T HN -0.423 7.877 8.240 0.099 0.000 0.511 59 G N 1.487 110.359 108.800 0.120 0.000 2.196 59 G HA2 -0.420 3.678 3.960 0.128 0.000 0.268 59 G HA3 -0.420 3.646 3.960 0.177 0.000 0.268 59 G C -0.242 174.769 174.900 0.185 0.000 0.975 59 G CA 0.879 46.071 45.100 0.153 0.000 0.648 59 G HN -0.346 8.020 8.290 0.127 0.000 0.538 60 W N 1.252 122.512 121.300 -0.066 0.000 2.079 60 W HA 0.082 4.650 4.660 -0.153 0.000 0.354 60 W C -1.670 174.793 176.519 -0.093 0.000 1.302 60 W CA -1.797 55.481 57.345 -0.112 0.000 1.281 60 W CB 0.748 30.108 29.460 -0.165 0.000 1.165 60 W HN -0.348 7.890 8.180 0.267 0.102 0.603 61 P HA 0.062 4.143 4.420 -0.564 0.000 0.252 61 P C -2.200 174.864 177.300 -0.393 0.000 1.727 61 P CA 0.242 62.917 63.100 -0.707 0.000 1.134 61 P CB -1.444 29.821 31.700 -0.725 0.000 1.876 62 S N 2.014 117.591 115.700 -0.205 0.000 2.569 62 S HA 0.734 5.462 4.470 0.209 -0.132 0.280 62 S C -1.739 172.762 174.600 -0.165 0.000 1.111 62 S CA -0.637 57.569 58.200 0.010 0.000 0.887 62 S CB 4.456 67.598 63.200 -0.096 0.000 1.095 62 S HN 0.020 8.082 8.310 -0.330 0.050 0.476 63 F N 1.592 121.654 119.950 0.187 0.000 2.659 63 F HA 0.465 5.244 4.527 0.070 -0.210 0.342 63 F C 0.287 176.131 175.800 0.073 0.000 1.168 63 F CA -0.782 57.232 58.000 0.022 0.000 1.003 63 F CB 2.325 41.126 39.000 -0.330 0.000 1.267 63 F HN 0.680 9.233 8.300 0.423 0.000 0.463 64 S N 0.786 116.517 115.700 0.052 0.000 2.469 64 S HA -0.190 4.351 4.470 0.119 0.000 0.238 64 S C 0.041 174.657 174.600 0.026 0.000 0.998 64 S CA 1.255 59.379 58.200 -0.126 0.000 0.957 64 S CB 0.644 63.475 63.200 -0.615 0.000 0.764 64 S HN 0.691 8.829 8.310 -0.138 0.089 0.514 65 E N -0.962 119.267 120.200 0.048 0.000 2.429 65 E HA 0.105 4.512 4.350 0.095 0.000 0.276 65 E C -1.597 174.995 176.600 -0.014 0.000 0.953 65 E CA -1.456 54.995 56.400 0.084 0.000 0.787 65 E CB 3.429 33.258 29.700 0.215 0.000 1.307 65 E HN -0.856 7.495 8.360 0.049 0.039 0.458 66 A N 1.739 124.450 122.820 -0.181 0.000 3.030 66 A HA -0.006 4.196 4.320 -0.196 0.000 0.273 66 A C -1.735 175.931 177.584 0.137 0.000 1.841 66 A CA -0.000 51.973 52.037 -0.107 0.000 1.479 66 A CB -1.534 17.390 19.000 -0.126 0.000 1.048 66 A HN 0.539 8.623 8.150 -0.109 0.000 0.612 67 Y N 3.192 123.520 120.300 0.047 0.000 2.327 67 Y HA -0.013 4.557 4.550 0.034 0.000 0.336 67 Y C -0.621 175.301 175.900 0.038 0.000 1.035 67 Y CA 0.802 58.930 58.100 0.047 0.000 1.165 67 Y CB 2.008 40.502 38.460 0.056 0.000 1.181 67 Y HN -0.249 8.163 8.280 0.293 0.044 0.494 68 G N 5.238 113.796 108.800 -0.404 0.000 3.990 68 G HA2 -0.107 3.668 3.960 -0.310 0.000 0.213 68 G HA3 -0.107 3.758 3.960 -0.159 0.000 0.213 68 G C -1.541 173.169 174.900 -0.316 0.000 0.849 68 G CA 0.334 45.247 45.100 -0.312 0.000 0.857 68 G HN 0.357 8.270 8.290 -0.628 0.000 0.484 69 S N 0.003 115.534 115.700 -0.282 0.000 2.564 69 S HA 0.299 4.748 4.470 -0.173 -0.083 0.274 69 S C -1.556 172.959 174.600 -0.142 0.000 1.124 69 S CA -0.489 57.602 58.200 -0.183 0.000 0.869 69 S CB 2.698 65.815 63.200 -0.138 0.000 1.105 69 S HN -0.353 7.803 8.310 -0.256 0.000 0.472 70 K N 1.874 122.221 120.400 -0.090 0.000 2.535 70 K HA 0.203 4.500 4.320 -0.037 0.000 0.251 70 K C 0.331 176.920 176.600 -0.017 0.000 0.942 70 K CA -0.128 56.129 56.287 -0.050 0.000 0.798 70 K CB 2.633 35.099 32.500 -0.057 0.000 1.267 70 K HN 0.475 9.079 8.250 -0.080 -0.402 0.434 71 G N 5.865 114.666 108.800 0.001 0.000 4.862 71 G HA2 -0.537 3.434 3.960 0.017 0.000 0.344 71 G HA3 -0.537 3.429 3.960 0.010 0.000 0.344 71 G C 1.331 176.241 174.900 0.016 0.000 1.365 71 G CA 2.011 47.118 45.100 0.012 0.000 1.066 71 G HN 0.704 8.997 8.290 0.005 0.000 0.808 72 S N 4.438 120.147 115.700 0.015 0.000 2.402 72 S HA -0.264 4.218 4.470 0.019 0.000 0.233 72 S C 1.379 176.005 174.600 0.042 0.000 1.030 72 S CA 2.721 60.935 58.200 0.023 0.000 1.003 72 S CB -0.038 63.176 63.200 0.023 0.000 0.813 72 S HN -0.103 8.166 8.310 0.009 0.046 0.477 73 D N -0.172 120.250 120.400 0.036 0.000 2.340 73 D HA 0.138 4.851 4.640 0.121 0.000 0.220 73 D C 0.815 177.146 176.300 0.051 0.000 1.039 73 D CA 0.615 54.648 54.000 0.053 0.000 0.866 73 D CB -0.609 40.185 40.800 -0.009 0.000 0.913 73 D HN -0.321 7.901 8.370 0.015 0.158 0.523 74 E N 0.657 120.880 120.200 0.040 0.000 2.418 74 E HA -0.126 4.245 4.350 0.035 0.000 0.197 74 E C 1.448 178.074 176.600 0.043 0.000 1.026 74 E CA 2.382 58.805 56.400 0.038 0.000 0.862 74 E CB -0.049 29.672 29.700 0.034 0.000 0.799 74 E HN -0.595 7.703 8.360 0.034 0.083 0.518 75 S N -1.290 114.440 115.700 0.049 0.000 2.468 75 S HA -0.069 4.423 4.470 0.035 0.000 0.226 75 S C 1.179 175.826 174.600 0.078 0.000 1.051 75 S CA 2.044 60.269 58.200 0.043 0.000 0.943 75 S CB 0.048 63.258 63.200 0.015 0.000 0.810 75 S HN -0.538 7.753 8.310 0.053 0.051 0.509 76 H N 3.197 122.258 119.070 -0.016 0.000 2.389 76 H HA -0.120 4.425 4.556 -0.019 0.000 0.299 76 H C 1.737 177.047 175.328 -0.029 0.000 1.081 76 H CA 2.603 58.638 56.048 -0.022 0.000 1.345 76 H CB 0.298 30.044 29.762 -0.027 0.000 1.393 76 H HN -0.177 8.111 8.280 0.160 0.088 0.520 77 T N -3.597 111.016 114.554 0.098 0.000 2.803 77 T HA -0.278 4.021 4.350 -0.085 0.000 0.269 77 T C 0.752 175.456 174.700 0.006 0.000 1.052 77 T CA 2.048 64.141 62.100 -0.011 0.000 1.136 77 T CB 0.153 69.005 68.868 -0.027 0.000 0.864 77 T HN -0.221 8.079 8.240 0.101 0.000 0.467 78 G N 0.417 109.242 108.800 0.042 0.000 2.153 78 G HA2 -0.325 3.659 3.960 0.040 0.000 0.252 78 G HA3 -0.325 3.653 3.960 0.030 0.000 0.252 78 G C -1.444 173.472 174.900 0.027 0.000 0.994 78 G CA 0.121 45.241 45.100 0.034 0.000 0.698 78 G HN -0.196 8.105 8.290 0.058 0.024 0.521 79 I N -4.678 115.909 120.570 0.028 0.000 2.488 79 I HA 0.628 4.923 4.170 0.051 -0.094 0.299 79 I C -2.002 174.150 176.117 0.057 0.000 0.984 79 I CA -1.496 59.833 61.300 0.047 0.000 1.250 79 I CB 1.720 39.754 38.000 0.057 0.000 1.389 79 I HN -1.133 7.041 8.210 0.024 0.051 0.488 80 L N 2.348 123.611 121.223 0.068 0.000 2.257 80 L HA 0.353 4.727 4.340 0.056 0.000 0.257 80 L C -1.601 175.312 176.870 0.072 0.000 1.033 80 L CA -1.330 53.547 54.840 0.063 0.000 0.835 80 L CB 4.440 46.532 42.059 0.056 0.000 1.398 80 L HN 1.001 9.166 8.230 0.079 0.113 0.429 81 R N -1.011 119.525 120.500 0.060 0.000 2.692 81 R HA 0.711 5.223 4.340 0.059 -0.136 0.269 81 R C -1.175 175.151 176.300 0.044 0.000 1.030 81 R CA -1.342 54.791 56.100 0.055 0.000 0.882 81 R CB 2.758 33.090 30.300 0.053 0.000 1.250 81 R HN 0.128 8.429 8.270 0.052 0.000 0.465 82 R N 0.383 120.908 120.500 0.041 0.000 2.523 82 R HA 0.224 4.583 4.340 0.032 0.000 0.278 82 R C -2.398 173.924 176.300 0.038 0.000 1.150 82 R CA -0.906 55.216 56.100 0.038 0.000 0.987 82 R CB 2.503 32.827 30.300 0.040 0.000 1.232 82 R HN 0.720 9.013 8.270 0.039 0.000 0.424 83 L N 4.725 125.966 121.223 0.031 0.000 2.360 83 L HA 0.372 4.837 4.340 0.038 -0.102 0.271 83 L C -0.132 176.755 176.870 0.028 0.000 1.057 83 L CA -0.858 54.001 54.840 0.031 0.000 0.803 83 L CB 1.382 43.456 42.059 0.024 0.000 1.207 83 L HN 0.346 8.592 8.230 0.027 0.000 0.445 84 D N 0.314 120.731 120.400 0.029 0.000 2.616 84 D HA 0.212 4.858 4.640 0.010 0.000 0.238 84 D C -0.911 175.393 176.300 0.007 0.000 1.354 84 D CA 0.085 54.094 54.000 0.015 0.000 0.970 84 D CB 2.287 43.095 40.800 0.013 0.000 1.369 84 D HN 0.363 8.755 8.370 0.036 0.000 0.585 85 T N 6.298 120.853 114.554 0.002 0.000 3.182 85 T HA 0.399 4.858 4.350 -0.008 -0.114 0.277 85 T C 0.492 175.186 174.700 -0.011 0.000 1.013 85 T CA -1.451 60.647 62.100 -0.004 0.000 0.900 85 T CB -0.365 68.504 68.868 0.002 0.000 1.098 85 T HN 0.386 8.628 8.240 0.003 0.000 0.543 86 S N 2.459 118.151 115.700 -0.013 0.000 2.503 86 S HA 0.056 4.519 4.470 -0.010 0.000 0.217 86 S C 0.540 175.128 174.600 -0.019 0.000 0.999 86 S CA 2.474 60.666 58.200 -0.014 0.000 0.914 86 S CB 0.035 63.228 63.200 -0.011 0.000 0.782 86 S HN -0.091 8.411 8.310 -0.012 -0.199 0.520 87 L N 0.312 121.519 121.223 -0.027 0.000 2.645 87 L HA 0.179 4.502 4.340 -0.029 0.000 0.235 87 L C 0.633 177.485 176.870 -0.031 0.000 1.150 87 L CA -0.106 54.714 54.840 -0.033 0.000 0.911 87 L CB -0.734 41.297 42.059 -0.047 0.000 1.077 87 L HN -0.281 7.880 8.230 -0.029 0.051 0.438 88 G N -1.789 106.997 108.800 -0.024 0.000 2.195 88 G HA2 -0.349 3.602 3.960 -0.015 0.000 0.246 88 G HA3 -0.349 3.598 3.960 -0.021 0.000 0.246 88 G C -0.806 174.081 174.900 -0.020 0.000 0.984 88 G CA 0.058 45.146 45.100 -0.020 0.000 0.633 88 G HN -0.150 8.013 8.290 -0.021 0.114 0.525 89 C N 1.278 120.563 119.300 -0.026 0.000 2.481 89 C HA 0.352 4.801 4.460 -0.018 0.000 0.324 89 C C -2.139 172.837 174.990 -0.022 0.000 1.170 89 C CA -3.407 55.595 59.018 -0.026 0.000 1.361 89 C CB 1.965 29.681 27.740 -0.040 0.000 1.977 89 C HN -0.434 7.698 8.230 -0.031 0.079 0.459 90 P HA 0.166 4.737 4.420 0.006 -0.147 0.280 90 P C -1.345 175.971 177.300 0.027 0.000 1.244 90 P CA -0.487 62.619 63.100 0.009 0.000 0.784 90 P CB 0.609 32.319 31.700 0.017 0.000 0.913 91 R N 0.423 120.949 120.500 0.044 0.000 2.854 91 R HA 0.452 4.916 4.340 0.206 0.000 0.271 91 R C -1.275 175.094 176.300 0.115 0.000 0.994 91 R CA -2.618 53.556 56.100 0.124 0.000 0.945 91 R CB 4.302 34.645 30.300 0.072 0.000 1.194 91 R HN 0.732 8.902 8.270 0.028 0.117 0.476 92 M N 0.003 119.688 119.600 0.143 0.000 2.327 92 M HA 0.292 4.793 4.480 0.034 0.000 0.298 92 M C -2.578 173.725 176.300 0.006 0.000 1.065 92 M CA -0.208 55.109 55.300 0.029 0.000 0.916 92 M CB 4.719 37.281 32.600 -0.064 0.000 1.630 92 M HN 0.105 8.556 8.290 0.268 0.000 0.442 93 E N 3.742 123.953 120.200 0.018 0.000 2.340 93 E HA 0.522 4.839 4.350 -0.054 0.000 0.273 93 E C -2.496 174.113 176.600 0.015 0.000 0.891 93 E CA -1.496 54.923 56.400 0.030 0.000 0.757 93 E CB 4.916 34.716 29.700 0.167 0.000 1.231 93 E HN 0.632 9.011 8.360 0.032 0.000 0.439 94 V N -0.695 119.225 119.914 0.010 0.000 2.962 94 V HA 0.756 5.023 4.120 0.070 -0.105 0.313 94 V C -2.649 173.501 176.094 0.094 0.000 1.099 94 V CA -2.411 59.925 62.300 0.061 0.000 0.971 94 V CB 3.838 35.725 31.823 0.106 0.000 1.028 94 V HN 0.845 9.020 8.190 -0.025 0.000 0.430 95 V N -2.646 117.338 119.914 0.116 0.000 3.040 95 V HA 0.706 5.056 4.120 0.139 -0.146 0.312 95 V C -2.012 174.152 176.094 0.116 0.000 1.115 95 V CA -3.471 58.908 62.300 0.132 0.000 0.998 95 V CB 3.768 35.680 31.823 0.149 0.000 1.042 95 V HN 0.637 8.775 8.190 0.107 0.116 0.433 96 C N 3.822 123.185 119.300 0.105 0.000 2.347 96 C HA 0.295 4.790 4.460 0.058 0.000 0.353 96 C C 0.280 175.312 174.990 0.070 0.000 1.273 96 C CA -1.075 57.985 59.018 0.069 0.000 1.861 96 C CB 0.890 28.657 27.740 0.045 0.000 2.420 96 C HN 0.478 8.658 8.230 0.108 0.115 0.542 97 K N 7.425 127.859 120.400 0.056 0.000 2.305 97 K HA -0.097 4.262 4.320 0.064 0.000 0.199 97 K C 0.970 177.596 176.600 0.042 0.000 1.047 97 K CA 1.927 58.246 56.287 0.053 0.000 0.976 97 K CB 0.168 32.695 32.500 0.046 0.000 0.765 97 K HN 0.551 8.830 8.250 0.048 0.000 0.474 98 Q N -2.846 116.973 119.800 0.032 0.000 2.084 98 Q HA -0.233 4.122 4.340 0.026 0.000 0.202 98 Q C 1.508 177.525 176.000 0.028 0.000 0.978 98 Q CA 2.823 58.641 55.803 0.025 0.000 0.844 98 Q CB 0.420 29.166 28.738 0.013 0.000 0.898 98 Q HN 0.052 8.339 8.270 0.028 0.000 0.426 99 C N -7.991 111.327 119.300 0.031 0.000 2.735 99 C HA 0.226 4.705 4.460 0.031 0.000 0.271 99 C C -0.167 174.853 174.990 0.051 0.000 1.281 99 C CA -1.925 57.114 59.018 0.034 0.000 1.719 99 C CB 0.200 27.954 27.740 0.024 0.000 2.024 99 C HN -0.650 7.597 8.230 0.029 0.000 0.566 100 E N -2.859 117.383 120.200 0.069 0.000 2.971 100 E HA -0.480 4.049 4.350 0.116 -0.110 0.278 100 E C -1.608 175.085 176.600 0.155 0.000 1.009 100 E CA 0.370 56.839 56.400 0.114 0.000 0.862 100 E CB -2.471 27.296 29.700 0.111 0.000 1.436 100 E HN 0.488 8.790 8.360 0.060 0.095 0.434 101 A N -0.344 122.520 122.820 0.073 0.000 2.539 101 A HA 0.095 4.329 4.320 -0.143 0.000 0.306 101 A C -0.674 176.915 177.584 0.009 0.000 1.392 101 A CA -0.531 51.493 52.037 -0.023 0.000 1.060 101 A CB -0.192 18.803 19.000 -0.008 0.000 1.134 101 A HN -0.259 7.888 8.150 0.063 0.041 0.542 102 H N 5.063 124.177 119.070 0.074 0.000 2.799 102 H HA 0.137 4.738 4.556 0.073 0.000 0.225 102 H C -1.360 174.029 175.328 0.101 0.000 1.904 102 H CA -1.300 54.797 56.048 0.083 0.000 1.344 102 H CB -2.582 27.230 29.762 0.084 0.000 1.744 102 H HN 0.267 8.187 8.280 -0.600 0.000 0.542 103 L N -1.035 120.196 121.223 0.014 0.000 2.920 103 L HA 0.308 4.712 4.340 0.107 0.000 0.257 103 L C -0.808 175.851 176.870 -0.353 0.000 1.150 103 L CA -0.594 54.223 54.840 -0.038 0.000 0.959 103 L CB 1.041 43.075 42.059 -0.042 0.000 1.321 103 L HN -0.647 7.554 8.230 0.027 0.046 0.555 104 G N -2.488 106.026 108.800 -0.476 0.000 2.461 104 G HA2 0.651 4.313 3.960 -0.724 0.000 0.323 104 G HA3 0.651 4.486 3.960 -0.209 0.000 0.323 104 G C -2.772 171.670 174.900 -0.763 0.000 1.229 104 G CA -0.289 44.447 45.100 -0.606 0.000 0.941 104 G HN -0.703 7.462 8.290 -0.209 0.000 0.477 105 H N 0.926 119.891 119.070 -0.176 0.000 3.046 105 H HA 0.630 5.007 4.556 -0.454 -0.094 0.361 105 H C -2.335 172.379 175.328 -1.024 0.000 1.235 105 H CA -1.638 54.087 56.048 -0.539 0.000 1.146 105 H CB 3.904 33.412 29.762 -0.424 0.000 1.859 105 H HN 0.834 8.668 8.280 -0.743 0.000 0.548 106 V N 0.106 119.413 119.914 -1.011 0.000 2.668 106 V HA 0.582 4.400 4.120 -0.806 -0.181 0.304 106 V C -2.851 172.989 176.094 -0.423 0.000 1.071 106 V CA -1.545 60.242 62.300 -0.856 0.000 0.894 106 V CB 3.294 34.560 31.823 -0.928 0.000 1.008 106 V HN 0.637 8.415 8.190 -0.687 0.000 0.425 107 F N 6.700 126.605 119.950 -0.074 0.000 2.563 107 F HA 0.610 5.104 4.527 -0.055 0.000 0.316 107 F C -2.633 173.146 175.800 -0.035 0.000 1.076 107 F CA -4.197 53.771 58.000 -0.053 0.000 0.921 107 F CB 2.100 41.067 39.000 -0.055 0.000 1.209 107 F HN 0.634 8.747 8.300 -0.311 0.000 0.462 108 P HA 0.155 4.619 4.420 0.075 0.000 0.274 108 P C -1.023 176.315 177.300 0.063 0.000 1.256 108 P CA -0.384 62.766 63.100 0.084 0.000 0.795 108 P CB 1.536 33.269 31.700 0.056 0.000 1.038 109 D N -1.796 118.627 120.400 0.037 0.000 2.407 109 D HA -0.094 4.551 4.640 0.008 0.000 0.208 109 D C 0.899 177.201 176.300 0.003 0.000 1.083 109 D CA -0.132 53.877 54.000 0.015 0.000 0.844 109 D CB 0.663 41.472 40.800 0.015 0.000 0.967 109 D HN 0.296 8.690 8.370 0.040 0.000 0.506 110 G N -0.035 108.769 108.800 0.006 0.000 3.753 110 G HA2 -0.182 3.775 3.960 -0.005 0.000 0.196 110 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.196 110 G C -1.518 173.385 174.900 0.005 0.000 1.538 110 G CA -0.160 44.940 45.100 -0.000 0.000 1.040 110 G HN -0.233 8.066 8.290 0.016 0.000 0.427 111 P HA 0.145 4.570 4.420 0.009 0.000 0.323 111 P C -0.608 176.702 177.300 0.018 0.000 1.319 111 P CA -0.625 62.482 63.100 0.013 0.000 0.741 111 P CB 0.579 32.288 31.700 0.014 0.000 1.545 112 K N -1.230 119.182 120.400 0.020 0.000 2.440 112 K HA -0.005 4.328 4.320 0.021 0.000 0.270 112 K C 0.474 177.093 176.600 0.032 0.000 0.980 112 K CA -0.772 55.529 56.287 0.023 0.000 0.953 112 K CB -0.924 31.589 32.500 0.023 0.000 0.925 112 K HN 0.258 8.519 8.250 0.018 0.000 0.497 113 P HA -0.067 4.381 4.420 0.047 0.000 0.231 113 P C 0.581 177.912 177.300 0.053 0.000 1.158 113 P CA 1.683 64.810 63.100 0.044 0.000 0.763 113 P CB -0.091 31.633 31.700 0.040 0.000 0.805 114 T N -2.033 112.550 114.554 0.048 0.000 2.849 114 T HA -0.253 4.132 4.350 0.058 0.000 0.270 114 T C 1.317 176.054 174.700 0.063 0.000 1.066 114 T CA 2.486 64.617 62.100 0.053 0.000 1.130 114 T CB -0.926 67.966 68.868 0.040 0.000 0.864 114 T HN -0.159 8.021 8.240 0.040 0.085 0.481 115 G N -0.251 108.585 108.800 0.060 0.000 2.985 115 G HA2 0.044 4.048 3.960 0.073 0.000 0.209 115 G HA3 0.044 4.298 3.960 0.053 -0.262 0.209 115 G C 0.036 174.989 174.900 0.088 0.000 1.165 115 G CA -0.636 44.504 45.100 0.068 0.000 0.776 115 G HN -0.434 7.860 8.290 0.050 0.025 0.541 116 Q N 0.196 120.054 119.800 0.096 0.000 2.369 116 Q HA -0.209 4.314 4.340 0.081 -0.135 0.295 116 Q C -0.613 175.475 176.000 0.146 0.000 1.075 116 Q CA 1.575 57.439 55.803 0.102 0.000 0.941 116 Q CB 0.828 29.620 28.738 0.091 0.000 1.260 116 Q HN -0.778 7.370 8.270 0.088 0.175 0.417 117 R N -0.368 120.180 120.500 0.080 0.000 2.480 117 R HA 0.480 4.906 4.340 0.143 0.000 0.306 117 R C -2.002 174.306 176.300 0.014 0.000 0.958 117 R CA -2.729 53.381 56.100 0.016 0.000 0.861 117 R CB 2.386 32.584 30.300 -0.169 0.000 1.171 117 R HN 0.466 8.767 8.270 0.051 0.000 0.445 118 F N 6.753 126.681 119.950 -0.037 0.000 2.308 118 F HA 0.656 5.252 4.527 -0.160 -0.166 0.370 118 F C -1.214 174.584 175.800 -0.003 0.000 1.100 118 F CA -3.549 54.428 58.000 -0.039 0.000 1.108 118 F CB 1.423 40.466 39.000 0.072 0.000 1.293 118 F HN -0.147 8.354 8.300 0.335 0.000 0.478 119 C N 4.863 124.339 119.300 0.293 0.000 2.388 119 C HA 0.480 5.363 4.460 0.468 -0.143 0.362 119 C C -1.514 173.654 174.990 0.298 0.000 1.266 119 C CA -2.646 56.610 59.018 0.398 0.000 2.028 119 C CB 1.667 29.673 27.740 0.443 0.000 2.440 119 C HN 0.666 8.922 8.230 0.044 0.000 0.547 120 I N 2.923 123.587 120.570 0.156 0.000 2.533 120 I HA 0.618 4.828 4.170 -0.222 -0.174 0.290 120 I C -1.365 174.718 176.117 -0.056 0.000 1.056 120 I CA -1.364 59.875 61.300 -0.101 0.000 1.057 120 I CB 3.172 40.894 38.000 -0.463 0.000 1.240 120 I HN 0.256 8.563 8.210 0.161 0.000 0.423 121 N N 4.861 123.556 118.700 -0.009 0.000 2.372 121 N HA 0.279 4.974 4.740 -0.076 0.000 0.291 121 N C 0.030 175.525 175.510 -0.024 0.000 1.024 121 N CA -1.003 52.046 53.050 -0.002 0.000 0.873 121 N CB 1.900 40.448 38.487 0.102 0.000 1.206 121 N HN 0.446 8.806 8.380 -0.034 0.000 0.486 122 S N 2.920 118.600 115.700 -0.032 0.000 2.754 122 S HA 0.036 4.529 4.470 0.039 0.000 0.223 122 S C 0.544 175.160 174.600 0.027 0.000 0.951 122 S CA 0.005 58.218 58.200 0.021 0.000 0.954 122 S CB -0.315 62.922 63.200 0.061 0.000 0.780 122 S HN 0.707 8.973 8.310 -0.074 0.000 0.509 123 V N 2.702 122.620 119.914 0.008 0.000 2.688 123 V HA -0.292 3.841 4.120 0.021 0.000 0.256 123 V C -0.867 175.236 176.094 0.015 0.000 1.084 123 V CA 1.931 64.238 62.300 0.012 0.000 1.103 123 V CB 0.204 32.029 31.823 0.004 0.000 0.688 123 V HN -0.618 7.628 8.190 -0.000 -0.055 0.480 124 A N -3.630 119.193 122.820 0.005 0.000 2.605 124 A HA 0.225 4.548 4.320 0.005 0.000 0.292 124 A C -2.001 175.580 177.584 -0.007 0.000 1.055 124 A CA -0.612 51.426 52.037 0.000 0.000 0.969 124 A CB 0.641 19.636 19.000 -0.009 0.000 1.236 124 A HN -0.030 8.076 8.150 0.004 0.046 0.534 125 L N -1.792 119.434 121.223 0.004 0.000 2.362 125 L HA 0.664 5.075 4.340 -0.063 -0.109 0.271 125 L C -0.758 176.078 176.870 -0.056 0.000 1.002 125 L CA -0.624 54.210 54.840 -0.009 0.000 0.818 125 L CB 2.458 44.570 42.059 0.088 0.000 1.298 125 L HN -0.433 7.702 8.230 0.026 0.110 0.420 126 K N 0.103 120.303 120.400 -0.333 0.000 2.316 126 K HA 0.418 4.379 4.320 -0.600 0.000 0.234 126 K C -2.011 174.210 176.600 -0.632 0.000 1.054 126 K CA -2.221 53.672 56.287 -0.656 0.000 0.879 126 K CB 4.329 36.368 32.500 -0.768 0.000 1.252 126 K HN 0.914 8.887 8.250 -0.461 0.000 0.471 127 F N -5.679 114.085 119.950 -0.310 0.000 2.641 127 F HA 0.850 5.378 4.527 -0.223 -0.135 0.308 127 F C -1.563 174.204 175.800 -0.054 0.000 1.105 127 F CA -1.977 55.877 58.000 -0.242 0.000 0.964 127 F CB 3.105 41.824 39.000 -0.468 0.000 1.294 127 F HN -0.009 7.528 8.300 -1.272 0.000 0.442 128 K N 0.526 121.000 120.400 0.122 0.000 2.443 128 K HA 0.605 4.973 4.320 0.081 0.000 0.252 128 K C -2.449 174.161 176.600 0.017 0.000 0.933 128 K CA -3.309 53.018 56.287 0.068 0.000 0.792 128 K CB 2.674 35.187 32.500 0.021 0.000 1.185 128 K HN 0.676 8.961 8.250 0.059 0.000 0.425 129 P HA 0.320 4.815 4.420 -0.038 -0.098 0.277 129 P C -1.021 176.267 177.300 -0.020 0.000 1.271 129 P CA -0.893 62.197 63.100 -0.016 0.000 0.795 129 P CB 1.167 32.859 31.700 -0.012 0.000 1.101 130 S N -1.132 114.556 115.700 -0.020 0.000 2.388 130 S HA -0.074 4.390 4.470 -0.010 0.000 0.223 130 S C 0.556 175.141 174.600 -0.024 0.000 1.034 130 S CA 1.512 59.703 58.200 -0.015 0.000 0.963 130 S CB 0.676 63.872 63.200 -0.007 0.000 0.827 130 S HN 0.124 8.350 8.310 -0.024 0.069 0.481 131 K N 1.331 121.714 120.400 -0.027 0.000 2.118 131 K HA 0.518 4.820 4.320 -0.031 0.000 0.267 131 K C -1.911 174.664 176.600 -0.042 0.000 0.991 131 K CA -3.459 52.809 56.287 -0.032 0.000 0.916 131 K CB -1.120 31.363 32.500 -0.028 0.000 1.041 131 K HN -0.657 7.805 8.250 -0.026 -0.228 0.455 132 P HA 0.066 4.640 4.420 -0.079 -0.201 0.274 132 P C 0.649 177.914 177.300 -0.059 0.000 1.260 132 P CA -0.061 62.999 63.100 -0.067 0.000 0.793 132 P CB 0.440 32.095 31.700 -0.075 0.000 1.048 133 A N -2.217 120.560 122.820 -0.070 0.000 3.420 133 A HA -0.409 3.868 4.320 -0.071 0.000 0.269 133 A C -0.820 176.737 177.584 -0.044 0.000 1.122 133 A CA 1.124 53.125 52.037 -0.059 0.000 1.023 133 A CB -1.215 17.756 19.000 -0.048 0.000 1.099 133 A HN 0.682 8.778 8.150 -0.090 0.000 0.860 134 A N -3.513 119.281 122.820 -0.043 0.000 1.857 134 A HA 0.062 4.366 4.320 -0.027 0.000 0.198 134 A C -0.561 177.001 177.584 -0.037 0.000 1.775 134 A CA 0.133 52.152 52.037 -0.030 0.000 1.281 134 A CB 1.480 20.471 19.000 -0.015 0.000 1.355 134 A HN 0.066 8.069 8.150 -0.052 0.115 0.417 135 A N 0.394 123.184 122.820 -0.050 0.000 2.450 135 A HA 0.004 4.288 4.320 -0.060 0.000 0.255 135 A C -1.463 176.058 177.584 -0.104 0.000 1.096 135 A CA 0.692 52.687 52.037 -0.069 0.000 0.778 135 A CB 0.404 19.364 19.000 -0.066 0.000 1.031 135 A HN -0.277 7.844 8.150 -0.048 0.000 0.494 136 L N 1.880 123.032 121.223 -0.118 0.000 2.742 136 L HA 0.090 4.299 4.340 -0.219 0.000 0.317 136 L C -0.505 176.279 176.870 -0.144 0.000 1.306 136 L CA 0.221 54.971 54.840 -0.150 0.000 0.692 136 L CB 0.451 42.454 42.059 -0.094 0.000 1.065 136 L HN 0.475 8.646 8.230 -0.097 0.000 0.538 137 E N -0.358 119.729 120.200 -0.187 0.000 2.046 137 E HA -0.114 4.197 4.350 -0.065 0.000 0.190 137 E C 0.243 176.818 176.600 -0.041 0.000 0.982 137 E CA 1.070 57.408 56.400 -0.103 0.000 0.800 137 E CB 0.345 29.996 29.700 -0.082 0.000 0.756 137 E HN 0.060 8.292 8.360 -0.213 0.000 0.449 138 H N -1.669 117.391 119.070 -0.017 0.000 2.495 138 H HA 0.065 4.636 4.556 0.025 0.000 0.350 138 H C -0.769 174.546 175.328 -0.023 0.000 1.202 138 H CA -0.911 55.124 56.048 -0.021 0.000 1.322 138 H CB 0.219 29.930 29.762 -0.086 0.000 1.544 138 H HN -0.371 7.604 8.280 -0.507 0.000 0.565 139 H N -0.822 118.307 119.070 0.099 0.000 2.852 139 H HA -0.056 4.314 4.556 -0.309 0.000 0.362 139 H C -0.847 174.371 175.328 -0.183 0.000 1.122 139 H CA -0.101 55.799 56.048 -0.247 0.000 1.419 139 H CB 0.986 30.544 29.762 -0.340 0.000 1.401 139 H HN 0.231 8.729 8.280 0.363 0.000 0.609 140 H N -2.159 116.540 119.070 -0.619 0.000 2.567 140 H HA 0.263 4.733 4.556 -0.144 0.000 0.267 140 H C -1.303 174.005 175.328 -0.034 0.000 1.148 140 H CA -0.570 55.351 56.048 -0.212 0.000 1.031 140 H CB 0.105 29.841 29.762 -0.043 0.000 1.691 140 H HN 0.540 7.882 8.280 -1.563 0.000 0.588 141 H N -0.917 118.199 119.070 0.076 0.000 2.570 141 H HA 0.234 4.727 4.556 -0.105 0.000 0.342 141 H C -0.813 174.607 175.328 0.153 0.000 1.245 141 H CA -0.896 55.155 56.048 0.005 0.000 1.318 141 H CB 2.008 31.734 29.762 -0.059 0.000 1.694 141 H HN -0.028 8.010 8.280 -0.403 0.000 0.592 142 H N -0.762 118.341 119.070 0.054 0.000 3.038 142 H HA 0.096 4.610 4.556 -0.069 0.000 0.289 142 H C 0.465 175.765 175.328 -0.046 0.000 1.510 142 H CA -0.858 55.133 56.048 -0.096 0.000 1.227 142 H CB 2.090 31.683 29.762 -0.281 0.000 1.880 142 H HN 0.109 8.520 8.280 0.219 0.000 0.594 143 H N 0.000 118.992 119.070 -0.130 0.000 2.539 143 H HA 0.000 4.492 4.556 -0.106 0.000 0.296 143 H CA 0.000 55.993 56.048 -0.091 0.000 1.023 143 H CB 0.000 29.682 29.762 -0.134 0.000 1.292 143 H HN 0.000 7.607 8.280 -1.121 0.000 0.496