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 1awz_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDNSRYTHFL TQHYDAKPQG RDDRYcESIM RRRGLTSPcK DINTFIHGNK DATA SEQUENCE RSIKAIcENK NGNPHRENLR ISKSSFQVTT cKLHGGSPWP PcQYRATAGF DATA SEQUENCE RNVVVAcENG LPVHLDQSIF RRP 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 Q HA 0.000 4.347 4.340 0.012 0.000 0.214 1 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 1 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 2 D N 4.932 125.325 120.400 -0.012 0.000 3.133 2 D HA -0.329 4.310 4.640 -0.002 0.000 0.239 2 D C -0.550 175.749 176.300 -0.001 0.000 1.136 2 D CA 1.289 55.287 54.000 -0.003 0.000 0.898 2 D CB -0.937 39.866 40.800 0.005 0.000 0.959 2 D HN 0.573 8.940 8.370 -0.004 0.000 0.415 3 N N -3.965 114.742 118.700 0.011 0.000 2.915 3 N HA -0.447 4.339 4.740 0.077 0.000 0.192 3 N C -0.036 175.515 175.510 0.069 0.000 1.128 3 N CA 2.678 55.761 53.050 0.057 0.000 1.079 3 N CB -0.997 37.523 38.487 0.054 0.000 0.964 3 N HN 0.197 8.583 8.380 0.009 0.000 0.561 4 S N -0.593 115.070 115.700 -0.061 0.000 2.575 4 S HA 0.019 4.418 4.470 -0.119 0.000 0.215 4 S C 0.832 175.132 174.600 -0.500 0.000 0.966 4 S CA 0.192 58.255 58.200 -0.229 0.000 0.911 4 S CB 0.189 63.235 63.200 -0.257 0.000 0.780 4 S HN -0.294 7.786 8.310 -0.071 0.187 0.514 5 R N -0.088 120.285 120.500 -0.210 0.000 2.062 5 R HA -0.231 3.997 4.340 -0.188 0.000 0.229 5 R C 1.513 177.895 176.300 0.137 0.000 1.128 5 R CA 3.330 59.381 56.100 -0.080 0.000 0.960 5 R CB -0.380 29.934 30.300 0.023 0.000 0.855 5 R HN -0.293 7.945 8.270 -0.079 -0.016 0.432 6 Y N -1.746 118.571 120.300 0.028 0.000 2.097 6 Y HA -0.204 4.618 4.550 0.241 -0.127 0.282 6 Y C 1.173 177.189 175.900 0.193 0.000 1.152 6 Y CA 1.889 60.080 58.100 0.152 0.000 1.136 6 Y CB -0.781 37.727 38.460 0.079 0.000 0.975 6 Y HN -0.219 8.244 8.280 0.305 0.000 0.498 7 T N -2.825 111.684 114.554 -0.075 0.000 3.169 7 T HA -0.117 4.110 4.350 -0.318 -0.068 0.250 7 T C 1.298 176.025 174.700 0.044 0.000 1.111 7 T CA -0.253 61.722 62.100 -0.207 0.000 1.010 7 T CB -0.517 68.156 68.868 -0.326 0.000 0.984 7 T HN -0.350 7.901 8.240 0.018 0.000 0.537 8 H N 2.536 121.657 119.070 0.085 0.000 2.372 8 H HA -0.174 4.418 4.556 0.060 0.000 0.301 8 H C 1.412 176.831 175.328 0.152 0.000 1.065 8 H CA 2.011 58.120 56.048 0.102 0.000 1.364 8 H CB 0.135 29.969 29.762 0.121 0.000 1.406 8 H HN -0.402 7.762 8.280 0.081 0.165 0.521 9 F N 1.729 121.801 119.950 0.203 0.000 2.161 9 F HA -0.182 4.493 4.527 0.247 0.000 0.300 9 F C 0.803 176.706 175.800 0.173 0.000 1.089 9 F CA 2.621 60.728 58.000 0.179 0.000 1.282 9 F CB 0.080 39.139 39.000 0.099 0.000 1.010 9 F HN -0.353 8.224 8.300 0.461 0.000 0.485 10 L N -5.114 115.936 121.223 -0.289 0.000 2.418 10 L HA -0.099 3.989 4.340 -0.528 -0.065 0.218 10 L C 1.428 178.244 176.870 -0.090 0.000 1.125 10 L CA 1.282 55.916 54.840 -0.344 0.000 0.835 10 L CB -0.804 41.047 42.059 -0.347 0.000 0.953 10 L HN -0.321 7.749 8.230 -0.113 0.092 0.454 11 T N 0.165 114.711 114.554 -0.013 0.000 2.737 11 T HA -0.201 4.158 4.350 0.016 0.000 0.265 11 T C 1.198 175.896 174.700 -0.003 0.000 1.038 11 T CA 3.361 65.472 62.100 0.018 0.000 1.144 11 T CB 0.119 69.018 68.868 0.052 0.000 0.866 11 T HN -0.405 7.653 8.240 0.030 0.200 0.434 12 Q N -1.864 117.908 119.800 -0.046 0.000 2.123 12 Q HA -0.246 4.004 4.340 -0.149 0.000 0.199 12 Q C 1.480 177.152 176.000 -0.547 0.000 0.966 12 Q CA 3.105 58.773 55.803 -0.226 0.000 0.845 12 Q CB 0.366 28.958 28.738 -0.243 0.000 0.907 12 Q HN -0.474 7.808 8.270 0.020 0.000 0.439 13 H N -4.166 114.722 119.070 -0.305 0.000 2.393 13 H HA 0.202 4.409 4.556 -0.581 0.000 0.307 13 H C 0.225 175.471 175.328 -0.137 0.000 1.038 13 H CA 1.387 57.203 56.048 -0.388 0.000 1.351 13 H CB 2.539 32.010 29.762 -0.484 0.000 1.464 13 H HN -0.407 7.781 8.280 -0.153 0.000 0.575 14 Y N 2.839 123.022 120.300 -0.194 0.000 2.480 14 Y HA -0.109 4.534 4.550 -0.103 -0.155 0.341 14 Y C -1.838 174.093 175.900 0.051 0.000 1.031 14 Y CA -0.379 57.653 58.100 -0.112 0.000 1.295 14 Y CB -0.469 37.868 38.460 -0.204 0.000 1.162 14 Y HN -0.936 7.177 8.280 -0.083 0.117 0.523 15 D N 6.750 127.093 120.400 -0.096 0.000 2.389 15 D HA 0.197 4.673 4.640 -0.274 0.000 0.256 15 D C -0.273 175.907 176.300 -0.201 0.000 1.239 15 D CA -2.012 51.919 54.000 -0.116 0.000 0.925 15 D CB 2.792 43.704 40.800 0.186 0.000 1.145 15 D HN 0.301 8.734 8.370 0.105 0.000 0.542 16 A N 5.757 128.201 122.820 -0.626 0.000 1.958 16 A HA -0.351 3.659 4.320 -0.516 0.000 0.221 16 A C -0.106 177.435 177.584 -0.072 0.000 1.178 16 A CA 2.600 54.370 52.037 -0.446 0.000 0.642 16 A CB 0.093 18.889 19.000 -0.340 0.000 0.816 16 A HN 0.497 8.155 8.150 -0.821 0.000 0.453 17 K N -3.722 116.592 120.400 -0.143 0.000 2.561 17 K HA 0.205 4.385 4.320 -0.233 0.000 0.254 17 K C -2.816 173.573 176.600 -0.351 0.000 0.942 17 K CA -2.226 53.933 56.287 -0.214 0.000 0.818 17 K CB 1.760 34.179 32.500 -0.134 0.000 1.306 17 K HN -0.595 7.536 8.250 -0.178 0.012 0.435 18 P HA 0.163 4.310 4.420 -0.693 -0.143 0.277 18 P C 0.209 177.193 177.300 -0.527 0.000 1.276 18 P CA -1.362 61.226 63.100 -0.853 0.000 0.788 18 P CB 0.943 31.734 31.700 -1.515 0.000 1.114 19 Q N -0.477 119.045 119.800 -0.464 0.000 1.994 19 Q HA -0.200 4.042 4.340 -0.163 0.000 0.198 19 Q C 0.065 175.920 176.000 -0.241 0.000 0.976 19 Q CA 2.054 57.729 55.803 -0.215 0.000 0.828 19 Q CB 0.314 29.030 28.738 -0.038 0.000 0.894 19 Q HN 0.386 8.299 8.270 -0.595 0.000 0.432 20 G N -4.219 104.401 108.800 -0.299 0.000 2.788 20 G HA2 0.206 4.026 3.960 -0.233 0.000 0.293 20 G HA3 0.206 4.097 3.960 -0.116 0.000 0.293 20 G C -1.879 172.836 174.900 -0.308 0.000 1.392 20 G CA -0.419 44.543 45.100 -0.229 0.000 0.810 20 G HN -0.441 7.629 8.290 -0.366 0.000 0.508 21 R N 0.469 120.879 120.500 -0.150 0.000 3.256 21 R HA 0.271 4.556 4.340 -0.092 0.000 0.263 21 R C -1.485 174.847 176.300 0.053 0.000 1.388 21 R CA -1.366 54.698 56.100 -0.061 0.000 1.580 21 R CB -1.133 29.151 30.300 -0.028 0.000 1.255 21 R HN 0.199 8.407 8.270 -0.103 0.000 0.640 22 D N -2.584 117.897 120.400 0.135 0.000 2.665 22 D HA 0.063 4.765 4.640 0.104 0.000 0.287 22 D C -0.848 175.545 176.300 0.156 0.000 1.266 22 D CA -1.239 52.833 54.000 0.120 0.000 0.830 22 D CB 2.446 43.287 40.800 0.068 0.000 1.356 22 D HN -0.688 7.787 8.370 0.223 0.030 0.437 23 D N -1.518 118.944 120.400 0.104 0.000 2.269 23 D HA -0.288 4.419 4.640 0.113 0.000 0.208 23 D C 0.768 177.107 176.300 0.065 0.000 0.963 23 D CA 2.520 56.576 54.000 0.093 0.000 0.864 23 D CB -0.296 40.551 40.800 0.080 0.000 0.936 23 D HN 0.325 8.744 8.370 0.082 0.000 0.505 24 R N -0.858 119.679 120.500 0.061 0.000 2.161 24 R HA -0.196 4.159 4.340 0.024 0.000 0.213 24 R C 1.913 178.226 176.300 0.022 0.000 1.055 24 R CA 2.390 58.512 56.100 0.037 0.000 0.996 24 R CB 0.417 30.739 30.300 0.036 0.000 0.901 24 R HN -0.570 7.948 8.270 0.072 -0.205 0.456 25 Y N 0.717 120.988 120.300 -0.049 0.000 2.220 25 Y HA -0.132 4.494 4.550 -0.105 -0.140 0.291 25 Y C 1.216 177.032 175.900 -0.140 0.000 1.129 25 Y CA 2.551 60.591 58.100 -0.101 0.000 1.161 25 Y CB -0.103 38.288 38.460 -0.116 0.000 0.997 25 Y HN -0.558 7.692 8.280 0.173 0.133 0.522 26 c N -1.416 116.903 118.600 -0.469 0.000 2.485 26 c HA -0.266 3.519 4.570 -1.308 0.000 0.277 26 c C 2.019 175.893 174.090 -0.360 0.000 1.376 26 c CA 2.050 57.998 56.329 -0.636 0.000 1.759 26 c CB -2.253 40.102 42.510 -0.257 0.000 1.970 26 c HN -0.152 7.944 8.230 -0.095 0.077 0.509 27 E N 0.626 120.764 120.200 -0.103 0.000 2.107 27 E HA -0.316 4.178 4.350 0.240 0.000 0.191 27 E C 2.109 178.665 176.600 -0.074 0.000 0.982 27 E CA 2.822 59.247 56.400 0.041 0.000 0.809 27 E CB -0.249 29.495 29.700 0.075 0.000 0.756 27 E HN -0.239 8.079 8.360 -0.071 0.000 0.459 28 S N 0.188 115.791 115.700 -0.163 0.000 2.368 28 S HA -0.243 4.173 4.470 -0.090 0.000 0.224 28 S C 2.000 176.459 174.600 -0.236 0.000 1.029 28 S CA 3.093 61.198 58.200 -0.157 0.000 0.988 28 S CB 0.061 63.187 63.200 -0.122 0.000 0.838 28 S HN -0.540 7.591 8.310 -0.175 0.075 0.462 29 I N 0.775 121.066 120.570 -0.466 0.000 2.716 29 I HA -0.275 3.692 4.170 -0.339 0.000 0.259 29 I C 0.618 176.497 176.117 -0.397 0.000 1.172 29 I CA 2.447 63.423 61.300 -0.540 0.000 1.478 29 I CB 0.212 37.628 38.000 -0.973 0.000 1.104 29 I HN -0.126 7.700 8.210 -0.641 0.000 0.439 30 M N -0.773 118.615 119.600 -0.353 0.000 2.319 30 M HA -0.300 4.148 4.480 -0.054 0.000 0.265 30 M C 1.920 178.195 176.300 -0.042 0.000 1.068 30 M CA 2.396 57.594 55.300 -0.170 0.000 1.118 30 M CB -1.174 31.216 32.600 -0.350 0.000 1.395 30 M HN -0.414 7.626 8.290 -0.418 0.000 0.435 31 R N -0.513 119.965 120.500 -0.037 0.000 2.066 31 R HA -0.261 4.101 4.340 0.037 0.000 0.232 31 R C 2.601 178.890 176.300 -0.018 0.000 1.131 31 R CA 2.739 58.838 56.100 -0.002 0.000 0.955 31 R CB -0.434 29.862 30.300 -0.006 0.000 0.851 31 R HN -0.368 7.857 8.270 -0.076 0.000 0.432 32 R N -2.572 117.896 120.500 -0.053 0.000 2.100 32 R HA -0.090 4.234 4.340 -0.026 0.000 0.220 32 R C 2.689 178.973 176.300 -0.027 0.000 1.091 32 R CA 1.932 58.006 56.100 -0.042 0.000 0.986 32 R CB -0.099 30.164 30.300 -0.061 0.000 0.888 32 R HN -0.452 7.684 8.270 -0.094 0.078 0.444 33 R N -2.378 118.107 120.500 -0.025 0.000 2.090 33 R HA -0.117 4.226 4.340 0.004 0.000 0.228 33 R C 0.595 176.900 176.300 0.008 0.000 1.110 33 R CA 0.284 56.389 56.100 0.008 0.000 0.973 33 R CB 0.483 30.821 30.300 0.064 0.000 0.869 33 R HN -0.052 8.186 8.270 -0.052 0.000 0.440 34 G N -1.529 107.278 108.800 0.011 0.000 2.756 34 G HA2 -0.319 3.740 3.960 0.030 0.000 0.272 34 G HA3 -0.319 3.652 3.960 0.018 0.000 0.272 34 G C -0.291 174.622 174.900 0.022 0.000 1.128 34 G CA -0.040 45.073 45.100 0.021 0.000 1.145 34 G HN -0.609 7.684 8.290 0.005 0.000 0.545 35 L N -2.404 118.834 121.223 0.025 0.000 2.965 35 L HA 0.245 4.596 4.340 0.018 0.000 0.254 35 L C -0.311 176.606 176.870 0.077 0.000 1.220 35 L CA -1.051 53.802 54.840 0.022 0.000 1.023 35 L CB -0.203 41.838 42.059 -0.030 0.000 1.355 35 L HN -0.393 7.854 8.230 0.028 0.000 0.545 36 T N 0.660 115.272 114.554 0.098 0.000 3.081 36 T HA -0.034 4.450 4.350 0.223 0.000 0.250 36 T C -0.679 174.091 174.700 0.117 0.000 1.100 36 T CA 0.730 62.918 62.100 0.147 0.000 1.038 36 T CB -0.010 68.941 68.868 0.138 0.000 0.962 36 T HN -0.455 7.729 8.240 0.072 0.099 0.516 37 S N 1.017 116.778 115.700 0.101 0.000 2.745 37 S HA 0.302 4.877 4.470 0.175 0.000 0.283 37 S C -1.732 172.937 174.600 0.115 0.000 1.170 37 S CA -3.775 54.505 58.200 0.134 0.000 1.119 37 S CB 0.740 64.018 63.200 0.130 0.000 1.035 37 S HN -0.356 7.939 8.310 0.082 0.064 0.483 38 P HA 0.125 4.583 4.420 0.064 0.000 0.274 38 P C -1.115 176.165 177.300 -0.034 0.000 1.246 38 P CA -0.632 62.447 63.100 -0.036 0.000 0.795 38 P CB 1.073 32.568 31.700 -0.342 0.000 1.006 39 c N 0.436 119.001 118.600 -0.058 0.000 2.590 39 c HA -0.255 4.537 4.570 0.146 -0.134 0.411 39 c C 0.393 174.497 174.090 0.022 0.000 1.420 39 c CA 0.813 57.157 56.329 0.026 0.000 1.643 39 c CB -1.463 41.004 42.510 -0.072 0.000 2.528 39 c HN 0.216 8.373 8.230 -0.121 0.000 0.606 40 K N 6.178 126.649 120.400 0.119 0.000 2.298 40 K HA 0.028 4.357 4.320 0.014 0.000 0.280 40 K C 0.929 177.597 176.600 0.114 0.000 1.032 40 K CA -0.222 56.106 56.287 0.068 0.000 0.958 40 K CB 1.066 33.581 32.500 0.025 0.000 0.978 40 K HN -0.250 8.125 8.250 0.208 0.000 0.472 41 D N 5.362 125.785 120.400 0.037 0.000 2.123 41 D HA -0.180 4.457 4.640 -0.004 0.000 0.200 41 D C 0.039 176.367 176.300 0.048 0.000 0.976 41 D CA 3.507 57.516 54.000 0.015 0.000 0.831 41 D CB 0.976 41.762 40.800 -0.023 0.000 0.974 41 D HN 0.376 8.752 8.370 0.010 0.000 0.469 42 I N -3.859 116.740 120.570 0.049 0.000 2.649 42 I HA 0.230 4.610 4.170 0.079 -0.163 0.289 42 I C -2.288 173.840 176.117 0.019 0.000 1.222 42 I CA -1.095 60.238 61.300 0.055 0.000 1.046 42 I CB 3.635 41.673 38.000 0.063 0.000 1.272 42 I HN -0.756 7.475 8.210 0.036 0.000 0.425 43 N N 8.999 127.671 118.700 -0.046 0.000 2.369 43 N HA 0.424 5.128 4.740 -0.060 0.000 0.287 43 N C -2.070 173.291 175.510 -0.249 0.000 1.067 43 N CA -0.751 52.194 53.050 -0.175 0.000 0.888 43 N CB 4.466 42.721 38.487 -0.386 0.000 1.616 43 N HN 0.453 8.819 8.380 -0.023 0.000 0.482 44 T N 7.912 122.333 114.554 -0.222 0.000 2.744 44 T HA 0.267 4.663 4.350 -0.188 -0.159 0.291 44 T C -0.946 173.530 174.700 -0.374 0.000 0.957 44 T CA 0.463 62.408 62.100 -0.258 0.000 1.002 44 T CB 0.482 69.109 68.868 -0.403 0.000 0.919 44 T HN -0.157 8.241 8.240 -0.051 -0.189 0.468 45 F N 7.449 127.310 119.950 -0.147 0.000 2.424 45 F HA 0.254 4.860 4.527 -0.124 -0.154 0.356 45 F C -0.524 175.048 175.800 -0.379 0.000 1.110 45 F CA -0.194 57.732 58.000 -0.122 0.000 1.161 45 F CB 0.544 39.605 39.000 0.102 0.000 1.115 45 F HN 0.370 8.775 8.300 0.176 0.000 0.507 46 I N 2.372 122.836 120.570 -0.178 0.000 2.532 46 I HA 0.228 4.222 4.170 -0.482 -0.113 0.292 46 I C -0.900 175.136 176.117 -0.135 0.000 1.014 46 I CA -0.215 60.911 61.300 -0.290 0.000 1.340 46 I CB 1.541 39.425 38.000 -0.192 0.000 1.422 46 I HN 0.139 8.209 8.210 -0.048 0.111 0.528 47 H N 1.754 120.982 119.070 0.263 0.000 2.865 47 H HA 0.519 5.357 4.556 0.283 -0.112 0.362 47 H C -0.703 174.881 175.328 0.425 0.000 1.114 47 H CA -1.929 54.296 56.048 0.294 0.000 1.208 47 H CB 3.226 33.084 29.762 0.161 0.000 1.727 47 H HN 0.130 8.367 8.280 -0.070 0.000 0.534 48 G N 1.352 110.516 108.800 0.605 0.000 2.491 48 G HA2 -0.156 4.025 3.960 0.369 0.000 0.183 48 G HA3 -0.156 4.160 3.960 0.594 0.000 0.183 48 G C -2.771 172.395 174.900 0.443 0.000 1.221 48 G CA 0.491 45.885 45.100 0.491 0.000 0.996 48 G HN -0.465 8.209 8.290 0.640 0.000 0.474 49 N N 0.381 119.279 118.700 0.330 0.000 2.487 49 N HA 0.306 5.201 4.740 0.258 0.000 0.292 49 N C 0.464 176.059 175.510 0.142 0.000 1.108 49 N CA -0.707 52.482 53.050 0.232 0.000 0.956 49 N CB 1.671 40.239 38.487 0.136 0.000 1.176 49 N HN 0.043 8.601 8.380 0.298 0.000 0.484 50 K N 2.743 123.167 120.400 0.039 0.000 2.243 50 K HA -0.139 3.844 4.320 -0.562 0.000 0.201 50 K C 1.365 177.961 176.600 -0.007 0.000 1.051 50 K CA 1.839 58.015 56.287 -0.184 0.000 0.970 50 K CB 0.034 32.514 32.500 -0.034 0.000 0.755 50 K HN 0.560 8.896 8.250 0.144 0.000 0.465 51 R N -2.216 118.322 120.500 0.063 0.000 2.115 51 R HA -0.287 4.097 4.340 0.074 0.000 0.226 51 R C 1.977 178.331 176.300 0.090 0.000 1.100 51 R CA 3.496 59.641 56.100 0.074 0.000 0.980 51 R CB -0.673 29.666 30.300 0.065 0.000 0.875 51 R HN 0.372 8.664 8.270 0.079 0.025 0.445 52 S N -2.116 113.658 115.700 0.123 0.000 2.368 52 S HA -0.234 4.296 4.470 0.100 0.000 0.224 52 S C 1.252 176.046 174.600 0.323 0.000 1.029 52 S CA 2.129 60.431 58.200 0.170 0.000 0.988 52 S CB -0.314 62.931 63.200 0.075 0.000 0.838 52 S HN -0.172 8.092 8.310 0.125 0.121 0.462 53 I N 0.240 120.981 120.570 0.284 0.000 2.127 53 I HA -0.438 3.810 4.170 0.131 0.000 0.241 53 I C 1.930 178.127 176.117 0.133 0.000 1.075 53 I CA 3.370 64.739 61.300 0.115 0.000 1.334 53 I CB 0.175 38.086 38.000 -0.149 0.000 1.040 53 I HN -0.637 7.625 8.210 0.208 0.073 0.405 54 K N -0.103 120.373 120.400 0.126 0.000 2.097 54 K HA -0.294 4.031 4.320 0.009 0.000 0.206 54 K C 1.912 178.530 176.600 0.031 0.000 1.049 54 K CA 3.110 59.435 56.287 0.063 0.000 0.933 54 K CB -0.021 32.521 32.500 0.069 0.000 0.717 54 K HN -0.420 7.904 8.250 0.123 0.000 0.442 55 A N -1.644 121.215 122.820 0.065 0.000 2.235 55 A HA -0.033 4.302 4.320 0.025 0.000 0.208 55 A C 0.904 178.525 177.584 0.061 0.000 1.172 55 A CA 1.603 53.670 52.037 0.050 0.000 0.786 55 A CB -0.852 18.178 19.000 0.050 0.000 0.804 55 A HN -0.425 7.779 8.150 0.090 0.000 0.479 56 I N -3.772 116.852 120.570 0.089 0.000 2.617 56 I HA -0.076 4.341 4.170 0.087 -0.195 0.256 56 I C 1.472 177.609 176.117 0.033 0.000 1.167 56 I CA 0.142 61.493 61.300 0.086 0.000 1.469 56 I CB -1.614 36.460 38.000 0.125 0.000 1.098 56 I HN -0.535 7.560 8.210 0.102 0.176 0.436 57 c N -1.255 117.348 118.600 0.005 0.000 2.514 57 c HA -0.119 4.440 4.570 -0.018 0.000 0.271 57 c C 0.161 174.241 174.090 -0.017 0.000 1.399 57 c CA -0.491 55.824 56.329 -0.022 0.000 1.765 57 c CB -1.386 41.088 42.510 -0.061 0.000 1.893 57 c HN -0.658 7.554 8.230 0.004 0.020 0.531 58 E N -0.017 120.180 120.200 -0.006 0.000 2.390 58 E HA 0.011 4.355 4.350 -0.010 0.000 0.261 58 E C -1.535 175.067 176.600 0.003 0.000 1.076 58 E CA 0.067 56.465 56.400 -0.003 0.000 0.905 58 E CB 1.200 30.901 29.700 0.002 0.000 0.984 58 E HN -0.382 7.828 8.360 0.003 0.152 0.427 59 N N -1.857 116.844 118.700 0.001 0.000 2.467 59 N HA -0.193 4.724 4.740 0.005 -0.174 0.184 59 N C 1.184 176.697 175.510 0.005 0.000 1.106 59 N CA 1.319 54.371 53.050 0.003 0.000 0.892 59 N CB 0.141 38.628 38.487 -0.000 0.000 0.969 59 N HN 0.193 8.572 8.380 -0.002 0.000 0.454 60 K N -1.211 119.193 120.400 0.005 0.000 2.098 60 K HA -0.173 4.149 4.320 0.004 0.000 0.203 60 K C -0.012 176.592 176.600 0.006 0.000 1.051 60 K CA 2.042 58.332 56.287 0.005 0.000 0.957 60 K CB 0.162 32.664 32.500 0.005 0.000 0.738 60 K HN -0.083 8.113 8.250 0.005 0.057 0.447 61 N N -2.412 116.295 118.700 0.011 0.000 2.416 61 N HA 0.108 4.850 4.740 0.003 0.000 0.267 61 N C -2.265 173.260 175.510 0.025 0.000 1.294 61 N CA -1.114 51.943 53.050 0.011 0.000 0.891 61 N CB 0.854 39.348 38.487 0.011 0.000 1.238 61 N HN -0.345 8.043 8.380 0.014 0.000 0.508 62 G N -0.930 107.883 108.800 0.022 0.000 2.658 62 G HA2 0.002 4.056 3.960 0.027 0.000 0.301 62 G HA3 0.002 4.166 3.960 0.037 -0.182 0.301 62 G C -2.601 172.311 174.900 0.019 0.000 1.481 62 G CA 0.118 45.234 45.100 0.028 0.000 0.931 62 G HN -0.972 7.267 8.290 0.015 0.060 0.573 63 N N 2.008 120.720 118.700 0.020 0.000 2.508 63 N HA 0.444 5.195 4.740 0.018 0.000 0.285 63 N C -1.996 173.535 175.510 0.036 0.000 1.144 63 N CA -2.133 50.931 53.050 0.023 0.000 0.978 63 N CB 1.453 39.955 38.487 0.025 0.000 1.180 63 N HN 0.095 8.485 8.380 0.017 0.000 0.484 64 P HA 0.115 4.559 4.420 0.040 0.000 0.276 64 P C -1.424 175.928 177.300 0.087 0.000 1.230 64 P CA 0.029 63.153 63.100 0.041 0.000 0.776 64 P CB 0.642 32.350 31.700 0.013 0.000 0.888 65 H N 6.465 125.519 119.070 -0.027 0.000 2.991 65 H HA 0.231 4.772 4.556 -0.025 0.000 0.304 65 H C -0.985 174.323 175.328 -0.032 0.000 1.040 65 H CA -1.212 54.818 56.048 -0.029 0.000 1.410 65 H CB 1.756 31.497 29.762 -0.035 0.000 1.529 65 H HN 0.348 8.693 8.280 0.108 0.000 0.509 66 R N 4.328 124.645 120.500 -0.303 0.000 3.844 66 R HA -0.491 3.740 4.340 -0.181 0.000 0.414 66 R C -0.157 176.051 176.300 -0.153 0.000 0.248 66 R CA 1.867 57.807 56.100 -0.266 0.000 1.320 66 R CB -2.358 27.727 30.300 -0.358 0.000 0.937 66 R HN 0.533 8.678 8.270 -0.208 0.000 0.585 67 E N 4.123 124.234 120.200 -0.148 0.000 2.373 67 E HA 0.092 4.394 4.350 -0.080 0.000 0.233 67 E C -0.737 175.820 176.600 -0.073 0.000 1.035 67 E CA -0.444 55.900 56.400 -0.094 0.000 0.930 67 E CB -1.028 28.619 29.700 -0.088 0.000 1.278 67 E HN 0.210 8.453 8.360 -0.196 0.000 0.452 68 N N -4.253 114.413 118.700 -0.056 0.000 2.925 68 N HA -0.505 4.213 4.740 -0.037 0.000 0.244 68 N C -2.052 173.441 175.510 -0.027 0.000 1.000 68 N CA 1.407 54.431 53.050 -0.042 0.000 0.895 68 N CB -1.674 36.783 38.487 -0.050 0.000 1.119 68 N HN 0.112 8.407 8.380 -0.057 0.051 0.569 69 L N -0.127 121.095 121.223 -0.002 0.000 2.360 69 L HA 0.156 4.500 4.340 0.007 0.000 0.271 69 L C -0.966 175.941 176.870 0.062 0.000 1.057 69 L CA 0.227 55.091 54.840 0.041 0.000 0.803 69 L CB 1.324 43.461 42.059 0.129 0.000 1.207 69 L HN -0.685 7.494 8.230 -0.016 0.041 0.445 70 R N 0.184 120.702 120.500 0.030 0.000 2.500 70 R HA 0.481 5.007 4.340 0.047 -0.158 0.299 70 R C -1.931 174.370 176.300 0.001 0.000 1.038 70 R CA -1.802 54.312 56.100 0.022 0.000 0.903 70 R CB 1.812 32.113 30.300 0.001 0.000 1.177 70 R HN 0.125 8.395 8.270 0.000 0.000 0.455 71 I N 5.944 126.510 120.570 -0.007 0.000 2.353 71 I HA 0.478 4.765 4.170 -0.071 -0.160 0.293 71 I C -1.656 174.459 176.117 -0.003 0.000 0.992 71 I CA -1.903 59.362 61.300 -0.058 0.000 1.268 71 I CB 2.990 40.892 38.000 -0.162 0.000 1.387 71 I HN -0.053 8.172 8.210 0.024 0.000 0.478 72 S N 8.627 124.349 115.700 0.036 0.000 2.617 72 S HA 0.163 4.681 4.470 0.080 0.000 0.269 72 S C -0.242 174.377 174.600 0.032 0.000 1.292 72 S CA -0.217 58.034 58.200 0.085 0.000 1.010 72 S CB 1.474 64.821 63.200 0.245 0.000 0.944 72 S HN 0.302 8.634 8.310 0.036 0.000 0.536 73 K N -0.713 119.694 120.400 0.011 0.000 2.367 73 K HA 0.187 4.500 4.320 -0.012 0.000 0.195 73 K C -0.023 176.542 176.600 -0.059 0.000 1.060 73 K CA 0.128 56.405 56.287 -0.017 0.000 1.022 73 K CB 1.163 33.657 32.500 -0.010 0.000 0.894 73 K HN -0.169 8.095 8.250 0.023 0.000 0.540 74 S N 0.392 116.017 115.700 -0.125 0.000 2.505 74 S HA 0.091 4.452 4.470 -0.181 0.000 0.280 74 S C -0.718 173.571 174.600 -0.519 0.000 1.197 74 S CA -2.218 55.818 58.200 -0.273 0.000 1.138 74 S CB -0.120 62.885 63.200 -0.325 0.000 1.010 74 S HN -0.122 8.134 8.310 -0.089 0.000 0.480 75 S N 9.024 124.517 115.700 -0.346 0.000 2.563 75 S HA -0.217 4.118 4.470 -0.224 0.000 0.294 75 S C -0.190 173.913 174.600 -0.829 0.000 1.279 75 S CA 1.939 59.870 58.200 -0.448 0.000 1.069 75 S CB 0.146 63.100 63.200 -0.410 0.000 0.828 75 S HN 0.128 8.322 8.310 -0.193 0.000 0.497 76 F N 3.794 123.394 119.950 -0.584 0.000 2.497 76 F HA 0.010 4.380 4.527 -0.262 0.000 0.331 76 F C -1.389 174.065 175.800 -0.578 0.000 1.060 76 F CA -0.503 57.253 58.000 -0.407 0.000 0.989 76 F CB 2.080 40.994 39.000 -0.144 0.000 1.245 76 F HN -0.221 8.038 8.300 -0.068 0.000 0.486 77 Q N 0.823 120.726 119.800 0.171 0.000 2.288 77 Q HA 0.082 4.731 4.340 0.516 0.000 0.258 77 Q C -1.398 174.693 176.000 0.152 0.000 0.957 77 Q CA -0.562 55.501 55.803 0.433 0.000 0.919 77 Q CB 0.502 29.628 28.738 0.647 0.000 1.185 77 Q HN 0.023 8.510 8.270 0.362 0.000 0.408 78 V N 2.665 122.610 119.914 0.053 0.000 2.509 78 V HA 0.557 4.545 4.120 -0.492 -0.163 0.289 78 V C -0.983 175.070 176.094 -0.069 0.000 1.026 78 V CA -1.833 60.337 62.300 -0.216 0.000 0.872 78 V CB 1.459 33.091 31.823 -0.318 0.000 1.017 78 V HN 0.317 8.606 8.190 0.166 0.000 0.436 79 T N 10.772 125.363 114.554 0.062 0.000 2.747 79 T HA 0.228 4.678 4.350 0.166 0.000 0.301 79 T C -0.767 173.995 174.700 0.102 0.000 0.952 79 T CA 0.378 62.609 62.100 0.219 0.000 0.983 79 T CB 0.409 69.560 68.868 0.472 0.000 0.930 79 T HN 0.547 8.735 8.240 -0.086 0.000 0.494 80 T N 10.578 125.138 114.554 0.010 0.000 2.794 80 T HA 0.172 4.466 4.350 -0.094 0.000 0.304 80 T C -0.717 174.031 174.700 0.080 0.000 0.973 80 T CA 0.760 62.839 62.100 -0.035 0.000 0.972 80 T CB -0.425 68.392 68.868 -0.085 0.000 0.952 80 T HN 0.090 8.343 8.240 0.022 0.000 0.509 81 c N 8.902 127.563 118.600 0.102 0.000 2.303 81 c HA 0.257 5.080 4.570 0.187 -0.140 0.341 81 c C -1.049 173.148 174.090 0.179 0.000 1.244 81 c CA -0.975 55.444 56.329 0.151 0.000 1.765 81 c CB -0.978 41.581 42.510 0.082 0.000 2.379 81 c HN 0.494 8.769 8.230 0.074 0.000 0.530 82 K N 4.356 124.901 120.400 0.241 0.000 2.164 82 K HA 0.547 5.066 4.320 0.137 -0.117 0.258 82 K C -1.870 174.820 176.600 0.149 0.000 0.951 82 K CA -1.648 54.735 56.287 0.161 0.000 0.844 82 K CB 4.145 36.712 32.500 0.112 0.000 1.099 82 K HN 0.263 8.676 8.250 0.272 0.000 0.435 83 L N 5.608 126.814 121.223 -0.028 0.000 2.360 83 L HA 0.056 4.345 4.340 -0.300 -0.129 0.276 83 L C -0.843 175.733 176.870 -0.489 0.000 1.121 83 L CA 0.452 55.153 54.840 -0.230 0.000 0.845 83 L CB 0.640 42.580 42.059 -0.198 0.000 1.143 83 L HN 0.041 8.255 8.230 -0.026 0.000 0.452 84 H N 6.276 125.281 119.070 -0.108 0.000 2.624 84 H HA 0.218 4.742 4.556 -0.055 0.000 0.233 84 H C -0.986 174.281 175.328 -0.102 0.000 1.376 84 H CA -0.269 55.738 56.048 -0.069 0.000 1.137 84 H CB 0.408 30.154 29.762 -0.027 0.000 1.867 84 H HN 0.783 8.986 8.280 -0.128 0.000 0.547 85 G N 0.246 108.981 108.800 -0.109 0.000 2.664 85 G HA2 -0.142 3.768 3.960 -0.082 0.000 0.216 85 G HA3 -0.142 3.714 3.960 -0.173 0.000 0.216 85 G C -0.228 174.635 174.900 -0.061 0.000 1.243 85 G CA -0.201 44.833 45.100 -0.111 0.000 0.859 85 G HN -0.174 7.956 8.290 -0.182 0.051 0.574 86 G N -0.887 107.866 108.800 -0.078 0.000 2.481 86 G HA2 -0.340 3.589 3.960 -0.052 0.000 0.200 86 G HA3 -0.340 3.604 3.960 -0.027 0.000 0.200 86 G C -0.155 174.712 174.900 -0.055 0.000 1.012 86 G CA -0.113 44.957 45.100 -0.050 0.000 0.676 86 G HN -0.395 7.825 8.290 -0.118 0.000 0.488 87 S N 1.912 117.578 115.700 -0.056 0.000 2.537 87 S HA 0.420 4.885 4.470 -0.009 0.000 0.275 87 S C -0.709 173.815 174.600 -0.126 0.000 1.272 87 S CA -3.196 54.982 58.200 -0.037 0.000 1.050 87 S CB 1.255 64.469 63.200 0.024 0.000 0.961 87 S HN -0.246 7.955 8.310 -0.062 0.071 0.496 88 P HA 0.160 4.380 4.420 -0.334 0.000 0.227 88 P C -1.040 175.923 177.300 -0.562 0.000 1.161 88 P CA 0.228 63.044 63.100 -0.473 0.000 0.788 88 P CB 0.529 31.793 31.700 -0.728 0.000 0.822 89 W N -2.619 118.672 121.300 -0.015 0.000 2.390 89 W HA 0.154 4.814 4.660 -0.001 0.000 0.362 89 W C -2.438 174.072 176.519 -0.014 0.000 1.206 89 W CA -2.073 55.267 57.345 -0.009 0.000 1.355 89 W CB -0.209 29.247 29.460 -0.007 0.000 1.278 89 W HN -0.777 7.322 8.180 -0.081 0.032 0.653 90 P HA 0.208 4.679 4.420 0.086 0.000 0.275 90 P C -1.953 175.414 177.300 0.110 0.000 1.227 90 P CA -1.500 61.681 63.100 0.136 0.000 0.781 90 P CB -0.546 31.230 31.700 0.127 0.000 0.906 91 P HA 0.148 4.594 4.420 0.043 0.000 0.281 91 P C -1.424 175.863 177.300 -0.021 0.000 1.264 91 P CA -0.971 62.145 63.100 0.027 0.000 0.824 91 P CB 2.302 34.010 31.700 0.015 0.000 1.092 92 c N -0.695 117.864 118.600 -0.068 0.000 2.397 92 c HA 0.246 4.666 4.570 -0.250 0.000 0.325 92 c C -0.911 172.981 174.090 -0.330 0.000 1.201 92 c CA -0.525 55.653 56.329 -0.251 0.000 1.377 92 c CB 1.134 43.462 42.510 -0.303 0.000 2.038 92 c HN 0.333 8.551 8.230 -0.021 0.000 0.457 93 Q N 3.646 123.241 119.800 -0.341 0.000 2.322 93 Q HA 0.207 4.473 4.340 -0.124 0.000 0.256 93 Q C -1.655 174.128 176.000 -0.361 0.000 0.960 93 Q CA -0.788 54.881 55.803 -0.223 0.000 0.934 93 Q CB 1.285 29.969 28.738 -0.090 0.000 1.200 93 Q HN 0.369 8.455 8.270 -0.306 0.000 0.435 94 Y N 4.257 124.577 120.300 0.033 0.000 2.331 94 Y HA 0.292 5.013 4.550 0.066 -0.132 0.338 94 Y C -0.376 175.572 175.900 0.080 0.000 0.976 94 Y CA -0.432 57.699 58.100 0.051 0.000 1.137 94 Y CB 1.388 39.857 38.460 0.016 0.000 1.172 94 Y HN 0.261 8.581 8.280 0.066 0.000 0.478 95 R N 4.173 124.851 120.500 0.298 0.000 2.229 95 R HA 0.231 4.664 4.340 0.155 0.000 0.328 95 R C -1.699 174.738 176.300 0.228 0.000 1.009 95 R CA -2.292 53.941 56.100 0.222 0.000 0.864 95 R CB 1.746 32.144 30.300 0.164 0.000 1.085 95 R HN 0.385 8.878 8.270 0.372 0.000 0.453 96 A N 6.374 129.296 122.820 0.170 0.000 2.366 96 A HA 0.063 4.492 4.320 0.183 0.000 0.272 96 A C -0.864 176.803 177.584 0.137 0.000 1.135 96 A CA -0.331 51.806 52.037 0.167 0.000 0.804 96 A CB 0.698 19.803 19.000 0.175 0.000 1.064 96 A HN 0.487 8.723 8.150 0.144 0.000 0.499 97 T N 6.573 121.209 114.554 0.136 0.000 2.963 97 T HA 0.128 4.535 4.350 0.095 0.000 0.343 97 T C -1.284 173.479 174.700 0.104 0.000 1.146 97 T CA -0.129 62.036 62.100 0.109 0.000 1.016 97 T CB 0.228 69.163 68.868 0.111 0.000 1.046 97 T HN 0.102 8.429 8.240 0.145 0.000 0.496 98 A N 6.553 129.437 122.820 0.107 0.000 2.363 98 A HA 0.098 4.499 4.320 0.134 0.000 0.270 98 A C -0.936 176.715 177.584 0.111 0.000 1.121 98 A CA -0.505 51.604 52.037 0.119 0.000 0.800 98 A CB 0.761 19.831 19.000 0.117 0.000 1.052 98 A HN 0.520 8.729 8.150 0.098 0.000 0.493 99 G N 0.538 109.413 108.800 0.126 0.000 2.788 99 G HA2 0.260 4.312 3.960 0.153 0.000 0.293 99 G HA3 0.260 4.292 3.960 0.120 0.000 0.293 99 G C -3.392 171.651 174.900 0.238 0.000 1.392 99 G CA -0.388 44.802 45.100 0.150 0.000 0.810 99 G HN -0.100 8.264 8.290 0.124 0.000 0.508 100 F N 0.676 120.668 119.950 0.070 0.000 2.831 100 F HA 0.756 5.458 4.527 0.097 -0.117 0.346 100 F C -2.195 173.662 175.800 0.096 0.000 1.224 100 F CA -0.868 57.183 58.000 0.085 0.000 1.048 100 F CB 2.534 41.577 39.000 0.071 0.000 1.339 100 F HN 0.088 8.556 8.300 0.279 0.000 0.514 101 R N 4.864 125.267 120.500 -0.162 0.000 2.756 101 R HA 0.396 4.687 4.340 -0.080 0.000 0.273 101 R C -2.340 173.940 176.300 -0.033 0.000 1.030 101 R CA -2.165 53.903 56.100 -0.053 0.000 0.887 101 R CB 3.029 33.397 30.300 0.112 0.000 1.274 101 R HN 0.187 8.319 8.270 -0.230 0.000 0.461 102 N N 0.473 119.197 118.700 0.039 0.000 2.530 102 N HA 0.111 4.931 4.740 0.133 0.000 0.273 102 N C -0.330 175.276 175.510 0.160 0.000 1.173 102 N CA -0.120 52.984 53.050 0.091 0.000 0.967 102 N CB 0.764 39.268 38.487 0.029 0.000 1.109 102 N HN 0.152 8.553 8.380 0.034 0.000 0.453 103 V N -4.854 115.179 119.914 0.198 0.000 2.716 103 V HA 0.296 4.535 4.120 0.198 0.000 0.304 103 V C -1.240 174.836 176.094 -0.030 0.000 1.053 103 V CA -1.389 60.992 62.300 0.135 0.000 0.984 103 V CB 1.841 33.718 31.823 0.090 0.000 1.021 103 V HN -0.066 8.288 8.190 0.273 0.000 0.467 104 V N 4.651 124.465 119.914 -0.167 0.000 2.257 104 V HA 0.266 4.490 4.120 -0.114 -0.172 0.269 104 V C -0.763 175.235 176.094 -0.160 0.000 1.040 104 V CA -0.766 61.435 62.300 -0.165 0.000 0.813 104 V CB -0.124 31.567 31.823 -0.220 0.000 1.065 104 V HN 0.655 8.678 8.190 -0.278 0.000 0.457 105 V N 2.798 122.640 119.914 -0.119 0.000 2.465 105 V HA 0.409 4.427 4.120 -0.309 -0.084 0.279 105 V C -1.827 174.174 176.094 -0.154 0.000 1.045 105 V CA -3.094 59.091 62.300 -0.191 0.000 0.938 105 V CB 0.337 32.079 31.823 -0.135 0.000 0.986 105 V HN -0.123 8.025 8.190 -0.070 0.000 0.467 106 A N 6.122 128.835 122.820 -0.178 0.000 2.289 106 A HA 0.132 4.423 4.320 -0.047 0.000 0.298 106 A C -1.693 175.824 177.584 -0.111 0.000 1.208 106 A CA -1.280 50.715 52.037 -0.070 0.000 0.845 106 A CB 0.839 19.875 19.000 0.061 0.000 1.125 106 A HN -0.008 7.833 8.150 -0.297 0.131 0.517 107 c N 5.333 123.882 118.600 -0.085 0.000 2.329 107 c HA 0.599 5.250 4.570 -0.117 -0.151 0.329 107 c C -1.287 172.755 174.090 -0.081 0.000 1.275 107 c CA -1.242 55.031 56.329 -0.093 0.000 1.726 107 c CB 0.700 43.163 42.510 -0.077 0.000 2.291 107 c HN 0.039 8.232 8.230 -0.062 0.000 0.514 108 E N 5.966 126.113 120.200 -0.087 0.000 2.248 108 E HA 0.291 4.601 4.350 -0.066 0.000 0.267 108 E C -0.841 175.711 176.600 -0.081 0.000 0.877 108 E CA -1.186 55.170 56.400 -0.073 0.000 0.759 108 E CB 2.837 32.498 29.700 -0.064 0.000 1.182 108 E HN 0.128 8.428 8.360 -0.100 0.000 0.418 109 N N 4.015 122.674 118.700 -0.069 0.000 2.800 109 N HA -0.354 4.353 4.740 -0.056 0.000 0.250 109 N C -0.166 175.292 175.510 -0.086 0.000 1.078 109 N CA 0.553 53.563 53.050 -0.068 0.000 0.804 109 N CB -1.567 36.886 38.487 -0.058 0.000 1.135 109 N HN 0.528 8.873 8.380 -0.060 0.000 0.565 110 G N -3.666 105.076 108.800 -0.097 0.000 2.132 110 G HA2 -0.440 3.465 3.960 -0.091 0.000 0.234 110 G HA3 -0.440 3.463 3.960 -0.095 0.000 0.234 110 G C -1.524 173.265 174.900 -0.185 0.000 0.989 110 G CA 0.130 45.164 45.100 -0.110 0.000 0.676 110 G HN -0.184 8.013 8.290 -0.090 0.039 0.522 111 L N 0.687 121.774 121.223 -0.227 0.000 2.410 111 L HA 0.411 4.393 4.340 -0.597 0.000 0.270 111 L C -2.378 174.331 176.870 -0.268 0.000 0.983 111 L CA -3.438 51.153 54.840 -0.415 0.000 0.822 111 L CB 3.325 45.133 42.059 -0.418 0.000 1.285 111 L HN -0.607 7.386 8.230 -0.167 0.137 0.409 112 P HA 0.162 4.606 4.420 -0.145 -0.111 0.274 112 P C -0.295 176.958 177.300 -0.079 0.000 1.291 112 P CA -0.603 62.435 63.100 -0.103 0.000 0.815 112 P CB -0.291 31.430 31.700 0.034 0.000 0.897 113 V N -2.660 117.154 119.914 -0.167 0.000 3.506 113 V HA 0.086 4.275 4.120 0.114 0.000 0.263 113 V C -0.632 175.298 176.094 -0.273 0.000 1.203 113 V CA -0.018 62.235 62.300 -0.078 0.000 1.133 113 V CB 0.231 32.037 31.823 -0.027 0.000 0.802 113 V HN 0.034 8.125 8.190 -0.165 0.000 0.459 114 H N -1.650 116.952 119.070 -0.780 0.000 2.933 114 H HA 0.165 4.266 4.556 -0.759 0.000 0.310 114 H C -2.160 172.548 175.328 -1.033 0.000 1.351 114 H CA -0.353 55.231 56.048 -0.773 0.000 1.137 114 H CB 3.755 33.312 29.762 -0.341 0.000 1.853 114 H HN -0.527 7.360 8.280 -0.584 0.043 0.539 115 L N 1.438 121.808 121.223 -1.421 0.000 2.611 115 L HA 0.216 4.345 4.340 -0.598 -0.148 0.260 115 L C -2.316 174.019 176.870 -0.892 0.000 0.924 115 L CA 0.011 54.324 54.840 -0.877 0.000 0.901 115 L CB 3.547 45.279 42.059 -0.545 0.000 1.369 115 L HN 0.171 6.986 8.230 -2.359 0.000 0.415 116 D N 5.364 125.487 120.400 -0.462 0.000 2.350 116 D HA 0.056 4.594 4.640 -0.170 0.000 0.249 116 D C 0.016 176.170 176.300 -0.244 0.000 1.119 116 D CA 0.877 54.726 54.000 -0.251 0.000 0.886 116 D CB 1.038 41.751 40.800 -0.145 0.000 1.195 116 D HN -0.147 8.013 8.370 -0.351 0.000 0.437 117 Q N 3.474 123.214 119.800 -0.099 0.000 2.375 117 Q HA 0.207 4.595 4.340 0.079 0.000 0.316 117 Q C -0.232 175.745 176.000 -0.040 0.000 0.927 117 Q CA -0.240 55.569 55.803 0.010 0.000 1.029 117 Q CB -0.466 28.332 28.738 0.100 0.000 1.202 117 Q HN 0.337 8.575 8.270 -0.053 0.000 0.431 118 S N 0.895 116.507 115.700 -0.147 0.000 2.475 118 S HA -0.018 4.428 4.470 -0.041 0.000 0.224 118 S C 1.361 175.882 174.600 -0.132 0.000 1.042 118 S CA 1.585 59.726 58.200 -0.099 0.000 0.935 118 S CB -0.123 63.025 63.200 -0.086 0.000 0.801 118 S HN 0.077 8.156 8.310 -0.246 0.084 0.509 119 I N -1.736 118.646 120.570 -0.313 0.000 2.406 119 I HA -0.188 3.883 4.170 -0.165 0.000 0.249 119 I C 0.015 176.085 176.117 -0.079 0.000 1.122 119 I CA 1.715 62.821 61.300 -0.324 0.000 1.431 119 I CB -0.782 36.807 38.000 -0.685 0.000 1.087 119 I HN -0.571 7.350 8.210 -0.481 0.000 0.424 120 F N -3.035 116.915 119.950 0.000 0.000 2.983 120 F HA 0.153 4.694 4.527 0.023 0.000 0.307 120 F C -0.682 175.129 175.800 0.019 0.000 1.218 120 F CA -1.963 56.045 58.000 0.013 0.000 1.323 120 F CB -1.987 37.017 39.000 0.007 0.000 0.989 120 F HN -0.410 7.671 8.300 -0.304 0.036 0.509 121 R N -0.926 119.665 120.500 0.152 0.000 2.105 121 R HA -0.060 4.338 4.340 0.097 0.000 0.214 121 R C -0.699 175.659 176.300 0.098 0.000 1.091 121 R CA 1.706 57.863 56.100 0.095 0.000 1.007 121 R CB 1.752 32.081 30.300 0.047 0.000 0.912 121 R HN -0.496 7.739 8.270 0.112 0.102 0.450 122 R N -1.023 119.540 120.500 0.105 0.000 2.467 122 R HA 0.338 4.740 4.340 0.104 0.000 0.299 122 R C -2.474 173.899 176.300 0.121 0.000 1.120 122 R CA -3.503 52.658 56.100 0.101 0.000 0.940 122 R CB 0.310 30.656 30.300 0.076 0.000 1.161 122 R HN -0.421 7.913 8.270 0.107 0.000 0.506 123 P HA 0.000 4.521 4.420 0.169 0.000 0.216 123 P CA 0.000 63.183 63.100 0.138 0.000 0.800 123 P CB 0.000 31.773 31.700 0.122 0.000 0.726