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 2wcy_1_A DATA FIRST_RESID 689 DATA SEQUENCE GSHMNPLTQA VPKcQRWEKL QNSRcVcKMP YEcGPSLDVc AQDERSKRIL DATA SEQUENCE PLTVcKMHVL HcQGRNYTLT GRDScTLPAS AEKAcGAcPL WGKcDAESSK DATA SEQUENCE cVcREASEcE EEGFSIcVEV NGKEQTMSEc EAGALRcRGQ SISVTSIRPc DATA SEQUENCE AAETQ 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 689 G HA2 0.000 nan 3.960 nan 0.000 0.244 689 G HA3 0.000 3.923 3.960 -0.061 0.000 0.244 689 G C 0.000 174.821 174.900 -0.132 0.000 0.946 689 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 690 S N 0.123 115.763 115.700 -0.101 0.000 2.632 690 S HA 0.115 4.493 4.470 -0.154 0.000 0.267 690 S C -0.864 173.661 174.600 -0.126 0.000 1.276 690 S CA -0.314 57.820 58.200 -0.110 0.000 0.998 690 S CB 0.884 64.065 63.200 -0.031 0.000 0.953 690 S HN -0.092 8.179 8.310 -0.064 0.000 0.547 691 H N 1.116 120.184 119.070 -0.004 0.000 2.764 691 H HA 0.008 4.562 4.556 -0.004 0.000 0.341 691 H C 0.201 175.527 175.328 -0.005 0.000 1.072 691 H CA 0.640 56.686 56.048 -0.004 0.000 1.444 691 H CB 0.722 30.481 29.762 -0.005 0.000 1.458 691 H HN 0.263 8.536 8.280 -0.012 0.000 0.572 692 M N 2.587 122.257 119.600 0.117 0.000 2.288 692 M HA -0.094 4.413 4.480 0.044 0.000 0.266 692 M C -0.007 176.325 176.300 0.053 0.000 1.072 692 M CA 1.412 56.748 55.300 0.060 0.000 1.132 692 M CB 0.322 32.945 32.600 0.038 0.000 1.386 692 M HN 0.528 8.894 8.290 0.127 0.000 0.432 693 N N -1.923 116.815 118.700 0.063 0.000 2.269 693 N HA 0.361 5.110 4.740 0.016 0.000 0.304 693 N C -2.547 172.964 175.510 0.002 0.000 1.072 693 N CA -1.928 51.136 53.050 0.023 0.000 0.802 693 N CB 1.029 39.520 38.487 0.006 0.000 1.348 693 N HN -0.666 7.745 8.380 0.099 0.029 0.484 694 P HA 0.050 4.443 4.420 -0.044 0.000 0.270 694 P C -0.939 176.300 177.300 -0.101 0.000 1.227 694 P CA -0.565 62.505 63.100 -0.049 0.000 0.788 694 P CB 0.850 32.530 31.700 -0.033 0.000 0.926 695 L N 1.282 122.421 121.223 -0.139 0.000 2.451 695 L HA -0.230 3.982 4.340 -0.213 0.000 0.272 695 L C -0.337 176.472 176.870 -0.102 0.000 1.258 695 L CA 1.654 56.394 54.840 -0.168 0.000 1.132 695 L CB -1.891 40.053 42.059 -0.190 0.000 1.361 695 L HN 0.347 8.507 8.230 -0.116 0.000 0.438 696 T N 1.840 116.342 114.554 -0.087 0.000 3.408 696 T HA -0.071 4.242 4.350 -0.061 0.000 0.274 696 T C 0.021 174.689 174.700 -0.053 0.000 0.839 696 T CA 0.388 62.450 62.100 -0.063 0.000 0.881 696 T CB 1.523 70.359 68.868 -0.054 0.000 1.210 696 T HN 0.318 8.455 8.240 -0.096 0.046 0.644 697 Q N -2.752 117.017 119.800 -0.053 0.000 2.362 697 Q HA -0.467 3.853 4.340 -0.033 0.000 0.220 697 Q C -1.613 174.369 176.000 -0.029 0.000 0.713 697 Q CA 1.588 57.370 55.803 -0.036 0.000 1.345 697 Q CB -1.154 27.566 28.738 -0.031 0.000 1.570 697 Q HN 0.293 8.526 8.270 -0.061 0.000 0.701 698 A N -3.033 119.767 122.820 -0.033 0.000 2.493 698 A HA 0.257 4.561 4.320 -0.026 0.000 0.300 698 A C -2.348 175.215 177.584 -0.035 0.000 1.152 698 A CA -0.269 51.749 52.037 -0.031 0.000 0.643 698 A CB 2.121 21.102 19.000 -0.031 0.000 1.316 698 A HN -0.372 7.673 8.150 -0.039 0.081 0.469 699 V N 1.001 120.893 119.914 -0.036 0.000 2.470 699 V HA 0.048 4.145 4.120 -0.038 0.000 0.276 699 V C -1.825 174.239 176.094 -0.050 0.000 1.040 699 V CA -1.213 61.063 62.300 -0.041 0.000 1.008 699 V CB 0.087 31.886 31.823 -0.039 0.000 0.990 699 V HN 0.072 8.242 8.190 -0.034 0.000 0.477 700 P HA 0.005 4.388 4.420 -0.062 0.000 0.263 700 P C -1.358 175.895 177.300 -0.079 0.000 1.195 700 P CA -0.192 62.870 63.100 -0.063 0.000 0.762 700 P CB 0.314 31.978 31.700 -0.061 0.000 0.799 701 K N 2.762 123.108 120.400 -0.089 0.000 2.248 701 K HA 0.161 4.413 4.320 -0.113 0.000 0.281 701 K C -0.515 175.993 176.600 -0.152 0.000 1.054 701 K CA -0.356 55.862 56.287 -0.115 0.000 0.903 701 K CB 1.157 33.592 32.500 -0.108 0.000 1.077 701 K HN 0.057 8.258 8.250 -0.081 0.000 0.474 702 c N 4.153 122.640 118.600 -0.188 0.000 2.349 702 c HA 0.242 4.668 4.570 -0.240 0.000 0.361 702 c C -0.211 173.643 174.090 -0.394 0.000 1.189 702 c CA -1.042 55.132 56.329 -0.258 0.000 2.155 702 c CB 1.965 44.340 42.510 -0.224 0.000 2.336 702 c HN 0.737 8.863 8.230 -0.174 0.000 0.540 703 Q N -0.029 119.403 119.800 -0.613 0.000 2.407 703 Q HA 0.081 3.984 4.340 -0.729 0.000 0.214 703 Q C 2.193 177.597 176.000 -0.993 0.000 1.043 703 Q CA -0.478 54.734 55.803 -0.985 0.000 0.983 703 Q CB 0.641 28.334 28.738 -1.742 0.000 1.211 703 Q HN 0.415 8.739 8.270 -0.595 -0.411 0.564 704 R N -0.308 119.520 120.500 -1.120 0.000 2.127 704 R HA -0.304 3.619 4.340 -0.694 0.000 0.238 704 R C 0.444 176.356 176.300 -0.648 0.000 1.134 704 R CA 2.898 58.408 56.100 -0.984 0.000 0.975 704 R CB -0.165 29.166 30.300 -1.614 0.000 0.865 704 R HN 0.626 8.146 8.270 -1.250 0.000 0.447 705 W N -9.001 112.077 121.300 -0.369 0.000 3.316 705 W HA 0.207 4.967 4.660 0.166 0.000 0.327 705 W C -1.666 174.844 176.519 -0.015 0.000 1.232 705 W CA -2.013 55.331 57.345 -0.001 0.000 1.805 705 W CB -0.617 28.933 29.460 0.150 0.000 1.090 705 W HN -0.417 6.995 8.180 -1.216 0.038 0.654 706 E N 0.132 120.133 120.200 -0.332 0.000 2.299 706 E HA 0.819 5.259 4.350 -0.087 -0.142 0.265 706 E C -1.190 175.302 176.600 -0.180 0.000 0.911 706 E CA -1.733 54.522 56.400 -0.242 0.000 0.789 706 E CB 4.549 34.020 29.700 -0.382 0.000 1.246 706 E HN -0.411 7.436 8.360 -0.525 0.198 0.427 707 K N -1.219 119.114 120.400 -0.113 0.000 2.464 707 K HA 0.382 4.636 4.320 -0.110 0.000 0.253 707 K C -2.153 174.402 176.600 -0.075 0.000 0.933 707 K CA -1.516 54.717 56.287 -0.089 0.000 0.801 707 K CB 3.655 36.122 32.500 -0.054 0.000 1.271 707 K HN 0.802 8.890 8.250 -0.086 0.110 0.430 708 L N 4.419 125.599 121.223 -0.072 0.000 2.315 708 L HA 0.490 5.001 4.340 -0.060 -0.208 0.283 708 L C -0.786 176.061 176.870 -0.039 0.000 1.089 708 L CA 0.260 55.065 54.840 -0.059 0.000 0.833 708 L CB 0.125 42.147 42.059 -0.062 0.000 1.170 708 L HN 0.294 8.477 8.230 -0.077 0.000 0.442 709 Q N 5.935 125.717 119.800 -0.030 0.000 2.377 709 Q HA 0.183 4.512 4.340 -0.019 0.000 0.279 709 Q C -1.368 174.623 176.000 -0.015 0.000 1.049 709 Q CA -0.992 54.800 55.803 -0.019 0.000 0.825 709 Q CB 3.171 31.901 28.738 -0.012 0.000 1.401 709 Q HN 0.772 9.022 8.270 -0.032 0.000 0.404 710 N N 2.348 121.041 118.700 -0.011 0.000 2.741 710 N HA -0.360 4.376 4.740 -0.006 0.000 0.250 710 N C -1.011 174.492 175.510 -0.012 0.000 1.115 710 N CA 0.944 53.989 53.050 -0.008 0.000 0.724 710 N CB -0.961 37.524 38.487 -0.003 0.000 1.090 710 N HN 0.742 9.116 8.380 -0.011 0.000 0.558 711 S N -7.752 107.938 115.700 -0.018 0.000 3.361 711 S HA -0.324 4.130 4.470 -0.026 0.000 0.288 711 S C -0.790 173.795 174.600 -0.026 0.000 1.269 711 S CA 1.523 59.710 58.200 -0.023 0.000 0.976 711 S CB -0.958 62.231 63.200 -0.019 0.000 1.162 711 S HN 0.186 8.451 8.310 -0.018 0.034 0.643 712 R N -3.120 117.365 120.500 -0.026 0.000 2.855 712 R HA 0.388 4.709 4.340 -0.032 0.000 0.266 712 R C -2.206 174.072 176.300 -0.037 0.000 1.034 712 R CA -1.698 54.385 56.100 -0.028 0.000 0.944 712 R CB 2.852 33.143 30.300 -0.016 0.000 1.219 712 R HN 0.022 8.108 8.270 -0.023 0.170 0.474 713 c N 1.741 120.315 118.600 -0.044 0.000 2.265 713 c HA 0.591 5.291 4.570 -0.069 -0.172 0.332 713 c C 0.186 174.255 174.090 -0.036 0.000 1.248 713 c CA -1.097 55.195 56.329 -0.063 0.000 1.727 713 c CB -1.720 40.730 42.510 -0.100 0.000 2.348 713 c HN 0.440 8.647 8.230 -0.038 0.000 0.519 714 V N 1.736 121.633 119.914 -0.029 0.000 3.177 714 V HA 0.516 4.649 4.120 0.022 0.000 0.319 714 V C -1.438 174.665 176.094 0.015 0.000 1.125 714 V CA -2.978 59.325 62.300 0.005 0.000 1.029 714 V CB 3.683 35.511 31.823 0.008 0.000 1.119 714 V HN 0.750 8.915 8.190 -0.042 0.000 0.452 715 c N 0.021 118.657 118.600 0.061 0.000 2.459 715 c HA 0.352 5.136 4.570 0.110 -0.148 0.374 715 c C 0.561 174.685 174.090 0.056 0.000 1.241 715 c CA -0.825 55.568 56.329 0.105 0.000 2.352 715 c CB 1.008 43.624 42.510 0.177 0.000 2.490 715 c HN 0.307 8.576 8.230 0.065 0.000 0.583 716 K N 3.131 123.568 120.400 0.061 0.000 2.440 716 K HA 0.140 4.449 4.320 -0.019 0.000 0.252 716 K C -0.744 175.827 176.600 -0.050 0.000 1.044 716 K CA -0.267 56.022 56.287 0.002 0.000 0.962 716 K CB 0.632 33.141 32.500 0.015 0.000 1.269 716 K HN 0.482 8.696 8.250 0.113 0.104 0.505 717 M N -1.687 117.801 119.600 -0.187 0.000 2.363 717 M HA 0.359 4.697 4.480 -0.238 0.000 0.343 717 M C 0.058 176.134 176.300 -0.374 0.000 1.165 717 M CA -3.815 51.238 55.300 -0.411 0.000 1.046 717 M CB -0.736 31.292 32.600 -0.953 0.000 1.648 717 M HN 0.282 8.460 8.290 -0.187 0.000 0.452 718 P HA -0.032 4.375 4.420 -0.023 0.000 0.223 718 P C 0.184 177.467 177.300 -0.028 0.000 1.151 718 P CA 1.861 64.923 63.100 -0.063 0.000 0.787 718 P CB -0.138 31.579 31.700 0.028 0.000 0.788 719 Y N -7.585 112.734 120.300 0.032 0.000 2.490 719 Y HA 0.084 4.640 4.550 0.011 0.000 0.281 719 Y C -0.273 175.642 175.900 0.024 0.000 1.174 719 Y CA -1.157 56.955 58.100 0.020 0.000 1.295 719 Y CB -1.169 37.301 38.460 0.017 0.000 1.062 719 Y HN -0.476 7.404 8.280 -0.580 0.053 0.522 720 E N -0.575 119.548 120.200 -0.129 0.000 2.463 720 E HA 0.131 4.498 4.350 0.028 0.000 0.193 720 E C -1.097 175.503 176.600 0.001 0.000 1.041 720 E CA -0.101 56.267 56.400 -0.055 0.000 0.879 720 E CB 0.330 29.948 29.700 -0.138 0.000 0.997 720 E HN -0.334 7.653 8.360 -0.282 0.203 0.478 721 c N -3.118 115.488 118.600 0.009 0.000 2.719 721 c HA 0.181 4.768 4.570 0.027 0.000 0.327 721 c C -0.540 173.552 174.090 0.003 0.000 1.238 721 c CA -0.385 55.952 56.329 0.014 0.000 1.727 721 c CB 2.794 45.307 42.510 0.004 0.000 2.256 721 c HN -0.763 7.376 8.230 0.009 0.096 0.489 722 G N -0.588 108.202 108.800 -0.016 0.000 4.253 722 G HA2 0.142 4.085 3.960 -0.027 0.000 0.169 722 G HA3 0.142 4.085 3.960 -0.028 0.000 0.169 722 G C -2.552 172.315 174.900 -0.056 0.000 1.295 722 G CA 1.197 46.279 45.100 -0.031 0.000 1.021 722 G HN 0.157 8.437 8.290 -0.016 0.000 0.381 723 P HA 0.050 4.364 4.420 -0.177 0.000 0.257 723 P C -1.988 175.301 177.300 -0.019 0.000 1.227 723 P CA 0.704 63.751 63.100 -0.088 0.000 0.981 723 P CB -1.201 30.460 31.700 -0.066 0.000 1.044 724 S N -1.077 114.633 115.700 0.017 0.000 2.627 724 S HA 0.120 4.971 4.470 0.154 -0.288 0.268 724 S C -1.541 173.205 174.600 0.245 0.000 1.130 724 S CA -1.200 57.040 58.200 0.066 0.000 0.819 724 S CB 2.233 65.314 63.200 -0.197 0.000 1.100 724 S HN -0.502 7.805 8.310 -0.006 0.000 0.465 725 L N 1.868 123.209 121.223 0.196 0.000 2.360 725 L HA 0.020 4.579 4.340 0.365 0.000 0.276 725 L C -0.851 176.059 176.870 0.067 0.000 1.121 725 L CA -0.220 54.717 54.840 0.161 0.000 0.845 725 L CB 0.622 42.672 42.059 -0.014 0.000 1.143 725 L HN 0.647 9.365 8.230 0.093 -0.433 0.452 726 D N 4.637 125.094 120.400 0.095 0.000 2.348 726 D HA 0.313 5.114 4.640 0.005 -0.157 0.253 726 D C -0.179 176.120 176.300 -0.001 0.000 1.161 726 D CA 1.272 55.293 54.000 0.035 0.000 0.876 726 D CB 0.815 41.648 40.800 0.056 0.000 1.160 726 D HN 0.315 8.792 8.370 0.179 0.000 0.459 727 V N -2.299 117.598 119.914 -0.027 0.000 3.160 727 V HA 0.550 4.652 4.120 -0.029 0.000 0.310 727 V C -1.998 174.074 176.094 -0.036 0.000 1.181 727 V CA -2.976 59.302 62.300 -0.038 0.000 1.047 727 V CB 4.160 35.948 31.823 -0.058 0.000 1.068 727 V HN 0.971 9.024 8.190 -0.037 0.116 0.441 728 c N 0.784 119.367 118.600 -0.028 0.000 2.273 728 c HA 0.385 5.075 4.570 -0.013 -0.129 0.328 728 c C -0.371 173.713 174.090 -0.009 0.000 1.275 728 c CA -0.091 56.229 56.329 -0.015 0.000 1.704 728 c CB -1.450 41.056 42.510 -0.006 0.000 2.326 728 c HN 0.634 8.847 8.230 -0.029 0.000 0.517 729 A N 5.064 127.889 122.820 0.008 0.000 2.413 729 A HA 0.635 5.067 4.320 0.039 -0.088 0.307 729 A C -2.930 174.727 177.584 0.120 0.000 1.087 729 A CA -1.848 50.221 52.037 0.053 0.000 0.750 729 A CB 4.022 23.040 19.000 0.030 0.000 1.296 729 A HN 1.170 9.324 8.150 0.006 0.000 0.423 730 Q N 1.268 121.155 119.800 0.144 0.000 2.307 730 Q HA 0.701 5.322 4.340 0.097 -0.222 0.262 730 Q C -1.049 175.021 176.000 0.117 0.000 0.961 730 Q CA -2.194 53.675 55.803 0.110 0.000 0.882 730 Q CB 3.494 32.257 28.738 0.042 0.000 1.264 730 Q HN 0.929 9.161 8.270 0.132 0.117 0.446 731 D N 6.560 126.992 120.400 0.054 0.000 2.351 731 D HA -0.070 4.106 4.640 -0.773 0.000 0.251 731 D C 0.530 176.675 176.300 -0.258 0.000 1.137 731 D CA 0.520 54.374 54.000 -0.244 0.000 0.879 731 D CB 1.480 42.237 40.800 -0.072 0.000 1.181 731 D HN 0.346 8.769 8.370 0.089 0.000 0.448 732 E N 6.302 126.266 120.200 -0.393 0.000 2.347 732 E HA -0.165 4.093 4.350 -0.154 0.000 0.196 732 E C 0.464 176.971 176.600 -0.154 0.000 1.008 732 E CA 1.917 58.183 56.400 -0.224 0.000 0.852 732 E CB 0.074 29.641 29.700 -0.222 0.000 0.783 732 E HN 0.106 8.050 8.360 -0.694 0.000 0.505 733 R N -2.935 117.469 120.500 -0.160 0.000 2.167 733 R HA 0.050 4.340 4.340 -0.082 0.000 0.201 733 R C 1.359 177.620 176.300 -0.065 0.000 1.024 733 R CA 1.123 57.165 56.100 -0.097 0.000 1.053 733 R CB 0.940 31.187 30.300 -0.089 0.000 0.987 733 R HN -0.389 7.976 8.270 -0.218 -0.225 0.493 734 S N -0.664 114.997 115.700 -0.064 0.000 2.470 734 S HA 0.032 4.487 4.470 -0.025 0.000 0.222 734 S C -0.401 174.183 174.600 -0.026 0.000 1.024 734 S CA 1.155 59.336 58.200 -0.032 0.000 0.931 734 S CB 0.943 64.135 63.200 -0.013 0.000 0.791 734 S HN 0.073 8.762 8.310 -0.092 -0.433 0.513 735 K N -4.619 115.758 120.400 -0.038 0.000 3.274 735 K HA -0.420 4.025 4.320 -0.033 -0.145 0.300 735 K C -1.473 175.124 176.600 -0.004 0.000 1.230 735 K CA 1.201 57.473 56.287 -0.025 0.000 0.884 735 K CB -2.204 30.282 32.500 -0.024 0.000 1.242 735 K HN 0.144 8.254 8.250 -0.064 0.102 0.467 736 R N -4.028 116.477 120.500 0.007 0.000 2.500 736 R HA 0.091 4.440 4.340 0.014 0.000 0.275 736 R C -1.205 175.118 176.300 0.038 0.000 1.051 736 R CA -1.179 54.934 56.100 0.021 0.000 1.088 736 R CB 1.317 31.632 30.300 0.025 0.000 1.063 736 R HN -0.560 7.655 8.270 0.003 0.057 0.511 737 I N 1.625 122.214 120.570 0.033 0.000 2.337 737 I HA 0.396 4.777 4.170 0.053 -0.179 0.291 737 I C 0.077 176.218 176.117 0.041 0.000 1.046 737 I CA -1.829 59.494 61.300 0.039 0.000 1.324 737 I CB -1.443 36.571 38.000 0.023 0.000 1.409 737 I HN 0.229 8.453 8.210 0.023 0.000 0.494 738 L N 4.389 125.645 121.223 0.055 0.000 2.354 738 L HA 0.787 5.144 4.340 0.029 0.000 0.269 738 L C -2.302 174.575 176.870 0.012 0.000 1.005 738 L CA -3.906 50.958 54.840 0.040 0.000 0.819 738 L CB 2.030 44.126 42.059 0.061 0.000 1.311 738 L HN 0.842 9.011 8.230 0.075 0.105 0.423 739 P HA 0.060 4.628 4.420 -0.017 -0.158 0.276 739 P C -1.295 175.979 177.300 -0.044 0.000 1.264 739 P CA -0.275 62.815 63.100 -0.017 0.000 0.769 739 P CB -0.519 31.177 31.700 -0.007 0.000 0.840 740 L N 3.888 125.069 121.223 -0.069 0.000 2.256 740 L HA 0.431 4.707 4.340 -0.106 0.000 0.261 740 L C -1.486 175.329 176.870 -0.091 0.000 1.022 740 L CA -1.294 53.478 54.840 -0.112 0.000 0.828 740 L CB 4.094 46.034 42.059 -0.199 0.000 1.374 740 L HN 0.760 8.955 8.230 -0.059 0.000 0.436 741 T N -0.342 114.147 114.554 -0.108 0.000 2.907 741 T HA 0.550 5.006 4.350 -0.066 -0.146 0.292 741 T C 1.007 175.617 174.700 -0.151 0.000 1.043 741 T CA -1.217 60.827 62.100 -0.095 0.000 1.003 741 T CB 1.904 70.730 68.868 -0.070 0.000 1.084 741 T HN -0.062 8.101 8.240 -0.129 0.000 0.483 742 V N 4.546 124.361 119.914 -0.164 0.000 2.250 742 V HA -0.558 3.473 4.120 -0.149 0.000 0.250 742 V C 1.248 177.145 176.094 -0.327 0.000 1.060 742 V CA 5.387 67.562 62.300 -0.208 0.000 1.030 742 V CB -0.466 31.247 31.823 -0.184 0.000 0.643 742 V HN 0.781 8.795 8.190 -0.114 0.108 0.445 743 c N -1.288 116.953 118.600 -0.599 0.000 2.446 743 c HA -0.405 3.786 4.570 -0.632 0.000 0.277 743 c C 1.354 175.389 174.090 -0.090 0.000 1.275 743 c CA 3.726 59.747 56.329 -0.513 0.000 1.727 743 c CB -1.961 40.292 42.510 -0.428 0.000 2.010 743 c HN 0.429 8.327 8.230 -0.553 0.000 0.486 744 K N 0.588 120.917 120.400 -0.120 0.000 2.001 744 K HA -0.408 3.887 4.320 -0.041 0.000 0.214 744 K C 1.813 178.351 176.600 -0.104 0.000 1.050 744 K CA 3.104 59.340 56.287 -0.085 0.000 0.934 744 K CB -0.784 31.650 32.500 -0.109 0.000 0.718 744 K HN -0.241 7.912 8.250 -0.163 0.000 0.443 745 M N -1.507 117.991 119.600 -0.170 0.000 2.080 745 M HA -0.368 3.945 4.480 -0.278 0.000 0.260 745 M C 2.203 178.410 176.300 -0.156 0.000 1.068 745 M CA 2.895 58.061 55.300 -0.223 0.000 1.109 745 M CB -0.433 31.995 32.600 -0.287 0.000 1.342 745 M HN 0.144 8.326 8.290 -0.180 0.000 0.405 746 H N 0.061 119.036 119.070 -0.159 0.000 2.326 746 H HA -0.250 4.052 4.556 -0.424 0.000 0.301 746 H C 2.577 177.821 175.328 -0.141 0.000 1.081 746 H CA 4.464 60.349 56.048 -0.271 0.000 1.334 746 H CB 0.402 30.041 29.762 -0.205 0.000 1.385 746 H HN -0.160 8.023 8.280 -0.026 0.082 0.504 747 V N 0.128 120.165 119.914 0.206 0.000 2.261 747 V HA -0.338 3.979 4.120 0.329 0.000 0.246 747 V C 2.642 178.818 176.094 0.136 0.000 1.047 747 V CA 4.233 66.666 62.300 0.222 0.000 1.015 747 V CB -0.406 31.529 31.823 0.187 0.000 0.642 747 V HN 0.443 8.658 8.190 0.221 0.107 0.446 748 L N -1.151 120.122 121.223 0.083 0.000 2.127 748 L HA -0.328 4.215 4.340 0.082 -0.154 0.211 748 L C 1.574 178.507 176.870 0.104 0.000 1.089 748 L CA 2.949 57.833 54.840 0.075 0.000 0.757 748 L CB -0.540 41.528 42.059 0.016 0.000 0.899 748 L HN -0.153 8.110 8.230 0.055 0.000 0.434 749 H N 0.967 120.031 119.070 -0.009 0.000 2.357 749 H HA -0.063 4.791 4.556 0.042 -0.273 0.301 749 H C 2.583 177.917 175.328 0.010 0.000 1.082 749 H CA 3.926 59.966 56.048 -0.014 0.000 1.342 749 H CB 0.509 30.195 29.762 -0.126 0.000 1.389 749 H HN 0.090 8.247 8.280 0.133 0.203 0.511 750 c N -2.737 115.949 118.600 0.143 0.000 2.481 750 c HA 0.111 4.763 4.570 0.137 0.000 0.275 750 c C 1.444 175.603 174.090 0.115 0.000 1.419 750 c CA -0.175 56.250 56.329 0.160 0.000 1.773 750 c CB -0.662 42.031 42.510 0.306 0.000 1.862 750 c HN -0.387 7.843 8.230 0.146 0.087 0.530 751 Q N 0.703 120.561 119.800 0.097 0.000 2.472 751 Q HA -0.022 4.365 4.340 0.078 0.000 0.208 751 Q C 0.776 176.800 176.000 0.039 0.000 0.958 751 Q CA 0.656 56.503 55.803 0.074 0.000 0.932 751 Q CB 0.607 29.392 28.738 0.079 0.000 1.007 751 Q HN 0.000 8.231 8.270 0.111 0.106 0.508 752 G N -2.746 106.055 108.800 0.002 0.000 2.143 752 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.175 752 G HA3 -0.278 3.640 3.960 -0.070 0.000 0.175 752 G C -0.466 174.406 174.900 -0.046 0.000 1.004 752 G CA -0.454 44.625 45.100 -0.035 0.000 0.671 752 G HN -0.495 7.603 8.290 -0.005 0.188 0.512 753 R N 0.099 120.584 120.500 -0.025 0.000 2.428 753 R HA 0.222 4.565 4.340 0.005 0.000 0.294 753 R C -1.233 175.055 176.300 -0.020 0.000 1.000 753 R CA -2.253 53.869 56.100 0.037 0.000 0.960 753 R CB 1.278 31.701 30.300 0.205 0.000 1.076 753 R HN -0.064 8.198 8.270 -0.014 0.000 0.475 754 N N 2.631 121.288 118.700 -0.071 0.000 2.408 754 N HA 0.237 4.903 4.740 -0.123 0.000 0.280 754 N C -1.598 173.822 175.510 -0.151 0.000 1.002 754 N CA -0.511 52.477 53.050 -0.104 0.000 0.907 754 N CB 2.373 40.779 38.487 -0.136 0.000 1.161 754 N HN 0.262 8.573 8.380 -0.115 0.000 0.488 755 Y N 1.363 121.691 120.300 0.048 0.000 2.504 755 Y HA 0.312 4.986 4.550 0.013 -0.116 0.344 755 Y C -0.128 175.793 175.900 0.036 0.000 1.023 755 Y CA -0.652 57.471 58.100 0.038 0.000 1.020 755 Y CB 4.327 42.805 38.460 0.030 0.000 1.282 755 Y HN 0.253 8.715 8.280 0.303 0.000 0.454 756 T N 4.395 119.033 114.554 0.140 0.000 2.867 756 T HA 0.275 4.663 4.350 0.063 0.000 0.282 756 T C -0.945 173.792 174.700 0.061 0.000 1.000 756 T CA -0.482 61.661 62.100 0.071 0.000 1.042 756 T CB 1.572 70.457 68.868 0.027 0.000 0.973 756 T HN 0.648 8.960 8.240 0.120 0.000 0.465 757 L N 6.701 127.933 121.223 0.015 0.000 2.334 757 L HA 0.257 4.602 4.340 0.009 0.000 0.277 757 L C -0.043 176.825 176.870 -0.004 0.000 1.075 757 L CA 0.137 54.973 54.840 -0.006 0.000 0.804 757 L CB 1.063 43.094 42.059 -0.046 0.000 1.174 757 L HN 0.459 8.690 8.230 0.001 0.000 0.438 758 T N 1.236 115.788 114.554 -0.003 0.000 2.762 758 T HA 0.330 4.678 4.350 -0.004 0.000 0.272 758 T C -0.194 174.500 174.700 -0.010 0.000 0.982 758 T CA -2.310 59.788 62.100 -0.003 0.000 1.013 758 T CB 1.851 70.723 68.868 0.006 0.000 1.309 758 T HN 0.310 8.546 8.240 -0.006 0.000 0.572 759 G N -0.928 107.867 108.800 -0.008 0.000 2.599 759 G HA2 0.178 4.133 3.960 -0.009 0.000 0.264 759 G HA3 0.178 4.130 3.960 -0.015 0.000 0.264 759 G C 0.513 175.406 174.900 -0.012 0.000 1.200 759 G CA -1.221 43.872 45.100 -0.011 0.000 0.896 759 G HN -0.300 7.987 8.290 -0.005 0.000 0.536 760 R N -2.174 118.318 120.500 -0.015 0.000 2.307 760 R HA -0.255 4.075 4.340 -0.016 0.000 0.199 760 R C -0.676 175.618 176.300 -0.010 0.000 1.000 760 R CA 1.010 57.101 56.100 -0.015 0.000 1.023 760 R CB -0.365 29.923 30.300 -0.020 0.000 0.908 760 R HN 0.427 8.688 8.270 -0.015 0.000 0.473 761 D N -2.861 117.535 120.400 -0.007 0.000 2.379 761 D HA 0.129 4.766 4.640 -0.004 0.000 0.208 761 D C 0.435 176.733 176.300 -0.002 0.000 1.065 761 D CA 0.692 54.690 54.000 -0.004 0.000 0.848 761 D CB -0.085 40.712 40.800 -0.005 0.000 0.949 761 D HN -0.055 8.234 8.370 -0.008 0.076 0.509 762 S N -0.111 115.588 115.700 -0.002 0.000 2.428 762 S HA -0.041 4.430 4.470 0.002 0.000 0.230 762 S C -0.334 174.268 174.600 0.004 0.000 1.014 762 S CA 1.497 59.698 58.200 0.002 0.000 0.957 762 S CB 0.638 63.839 63.200 0.003 0.000 0.784 762 S HN -0.188 7.941 8.310 -0.004 0.179 0.499 763 c N -3.419 115.183 118.600 0.003 0.000 3.259 763 c HA 0.204 4.778 4.570 0.006 0.000 0.328 763 c C -1.438 172.654 174.090 0.004 0.000 1.425 763 c CA -2.787 53.545 56.329 0.005 0.000 1.465 763 c CB 2.422 44.935 42.510 0.006 0.000 1.890 763 c HN -0.728 7.485 8.230 0.000 0.017 0.450 764 T N 2.589 117.146 114.554 0.005 0.000 2.779 764 T HA 0.215 4.569 4.350 0.006 0.000 0.280 764 T C -0.783 173.922 174.700 0.008 0.000 0.987 764 T CA -0.238 61.866 62.100 0.007 0.000 0.966 764 T CB 0.463 69.335 68.868 0.007 0.000 0.933 764 T HN 0.039 8.283 8.240 0.006 0.000 0.442 765 L N 6.016 127.246 121.223 0.011 0.000 2.343 765 L HA 0.413 4.760 4.340 0.012 0.000 0.275 765 L C -0.474 176.409 176.870 0.023 0.000 1.056 765 L CA -3.972 50.877 54.840 0.016 0.000 0.804 765 L CB -0.975 41.097 42.059 0.022 0.000 1.203 765 L HN 0.277 8.514 8.230 0.011 0.000 0.440 766 P HA -0.148 4.283 4.420 0.019 0.000 0.215 766 P C -1.035 176.289 177.300 0.041 0.000 1.153 766 P CA 1.622 64.737 63.100 0.025 0.000 0.853 766 P CB 0.541 32.252 31.700 0.019 0.000 0.788 767 A N -2.992 119.867 122.820 0.065 0.000 2.483 767 A HA 0.451 4.822 4.320 0.086 0.000 0.308 767 A C -1.471 176.172 177.584 0.098 0.000 1.291 767 A CA -0.993 51.106 52.037 0.103 0.000 0.774 767 A CB 0.903 20.005 19.000 0.171 0.000 1.134 767 A HN -0.048 8.140 8.150 0.064 0.000 0.471 768 S N 1.503 117.241 115.700 0.063 0.000 2.505 768 S HA -0.023 4.466 4.470 0.030 0.000 0.216 768 S C -0.525 174.092 174.600 0.029 0.000 1.018 768 S CA 0.155 58.377 58.200 0.036 0.000 0.911 768 S CB 1.170 64.383 63.200 0.021 0.000 0.818 768 S HN 0.224 8.568 8.310 0.055 0.000 0.497 769 A N 0.708 123.558 122.820 0.049 0.000 3.065 769 A HA 0.385 4.720 4.320 0.025 0.000 0.293 769 A C -1.495 176.134 177.584 0.075 0.000 1.213 769 A CA -0.929 51.134 52.037 0.042 0.000 0.667 769 A CB 1.633 20.649 19.000 0.027 0.000 1.412 769 A HN -0.632 7.512 8.150 0.064 0.044 0.601 770 E N -0.532 119.706 120.200 0.063 0.000 2.408 770 E HA -0.123 4.295 4.350 0.114 0.000 0.259 770 E C -0.244 176.399 176.600 0.071 0.000 1.110 770 E CA 0.279 56.726 56.400 0.079 0.000 0.929 770 E CB 0.500 30.233 29.700 0.055 0.000 0.971 770 E HN 0.148 8.534 8.360 0.043 0.000 0.438 771 K N -0.182 120.261 120.400 0.072 0.000 2.307 771 K HA 0.404 4.749 4.320 0.042 0.000 0.239 771 K C -1.537 175.082 176.600 0.031 0.000 1.083 771 K CA -1.992 54.324 56.287 0.047 0.000 0.913 771 K CB 2.561 35.086 32.500 0.041 0.000 1.322 771 K HN 0.135 8.436 8.250 0.084 0.000 0.514 772 A N -2.586 120.244 122.820 0.017 0.000 2.485 772 A HA 0.326 4.737 4.320 0.015 -0.081 0.292 772 A C -2.415 175.171 177.584 0.003 0.000 1.147 772 A CA -1.577 50.467 52.037 0.012 0.000 0.750 772 A CB 2.508 21.514 19.000 0.010 0.000 1.331 772 A HN 0.200 8.357 8.150 0.013 0.000 0.419 773 c N 1.335 119.935 118.600 0.002 0.000 2.634 773 c HA -0.027 4.538 4.570 -0.008 0.000 0.418 773 c C 1.791 175.876 174.090 -0.007 0.000 1.373 773 c CA 1.650 57.977 56.329 -0.004 0.000 1.756 773 c CB -1.766 40.743 42.510 -0.002 0.000 2.589 773 c HN -0.091 7.994 8.230 0.004 0.147 0.602 774 G N 7.536 116.328 108.800 -0.013 0.000 2.380 774 G HA2 -0.173 3.781 3.960 -0.010 0.000 0.197 774 G HA3 -0.173 3.779 3.960 -0.014 0.000 0.197 774 G C -1.392 173.496 174.900 -0.020 0.000 1.001 774 G CA 0.009 45.101 45.100 -0.014 0.000 0.668 774 G HN 0.265 8.545 8.290 -0.016 0.000 0.483 775 A N -0.133 122.673 122.820 -0.023 0.000 2.611 775 A HA 0.281 4.577 4.320 -0.040 0.000 0.282 775 A C -2.655 174.902 177.584 -0.045 0.000 1.114 775 A CA 0.028 52.045 52.037 -0.033 0.000 0.800 775 A CB 1.470 20.456 19.000 -0.022 0.000 1.325 775 A HN -0.468 7.602 8.150 -0.019 0.069 0.411 776 c N 1.238 119.794 118.600 -0.074 0.000 2.698 776 c HA 0.323 4.841 4.570 -0.088 0.000 0.309 776 c C -1.256 172.710 174.090 -0.207 0.000 1.186 776 c CA -2.498 53.765 56.329 -0.110 0.000 1.474 776 c CB 1.333 43.792 42.510 -0.085 0.000 2.020 776 c HN 0.165 8.349 8.230 -0.076 0.000 0.474 777 P HA 0.261 4.392 4.420 -0.482 0.000 0.337 777 P C -0.042 176.893 177.300 -0.609 0.000 1.340 777 P CA -0.421 62.290 63.100 -0.648 0.000 0.764 777 P CB 0.377 31.296 31.700 -1.302 0.000 1.718 778 L N -6.222 114.521 121.223 -0.800 0.000 2.477 778 L HA 0.204 4.389 4.340 -0.258 0.000 0.220 778 L C -0.211 176.544 176.870 -0.191 0.000 1.106 778 L CA 1.764 56.378 54.840 -0.377 0.000 0.851 778 L CB -0.524 41.414 42.059 -0.202 0.000 0.994 778 L HN 0.041 7.529 8.230 -1.237 0.000 0.462 779 W N -5.977 115.329 121.300 0.011 0.000 3.220 779 W HA 0.262 4.929 4.660 0.012 0.000 0.328 779 W C -1.389 175.135 176.519 0.008 0.000 1.205 779 W CA -1.728 55.623 57.345 0.011 0.000 1.773 779 W CB -0.188 29.279 29.460 0.011 0.000 1.086 779 W HN -0.357 7.015 8.180 -1.286 0.037 0.622 780 G N -1.701 107.072 108.800 -0.044 0.000 2.701 780 G HA2 0.510 4.503 3.960 0.056 0.000 0.300 780 G HA3 0.510 4.678 3.960 0.100 -0.149 0.300 780 G C -2.358 172.511 174.900 -0.051 0.000 1.410 780 G CA -0.300 44.816 45.100 0.026 0.000 1.014 780 G HN -0.456 7.585 8.290 -0.290 0.075 0.509 781 K N 0.422 120.815 120.400 -0.011 0.000 2.509 781 K HA 0.590 4.882 4.320 -0.047 0.000 0.266 781 K C -1.296 175.300 176.600 -0.007 0.000 0.987 781 K CA -2.786 53.487 56.287 -0.023 0.000 0.868 781 K CB 4.822 37.312 32.500 -0.017 0.000 1.421 781 K HN 0.896 9.158 8.250 0.020 0.000 0.444 782 c N 2.466 121.059 118.600 -0.012 0.000 2.593 782 c HA 0.255 4.966 4.570 0.000 -0.141 0.409 782 c C 0.504 174.594 174.090 0.000 0.000 1.304 782 c CA -0.705 55.621 56.329 -0.004 0.000 2.007 782 c CB 0.048 42.553 42.510 -0.008 0.000 2.614 782 c HN 0.479 8.697 8.230 -0.020 0.000 0.585 783 D N 5.764 126.167 120.400 0.005 0.000 2.469 783 D HA -0.046 4.598 4.640 0.007 0.000 0.278 783 D C -0.321 175.981 176.300 0.004 0.000 1.231 783 D CA -0.838 53.166 54.000 0.006 0.000 1.075 783 D CB 1.001 41.807 40.800 0.010 0.000 1.121 783 D HN -0.042 8.332 8.370 0.006 0.000 0.571 784 A N 0.322 123.145 122.820 0.005 0.000 2.655 784 A HA -0.171 4.151 4.320 0.002 0.000 0.297 784 A C -0.385 177.201 177.584 0.003 0.000 1.461 784 A CA 0.394 52.432 52.037 0.003 0.000 1.146 784 A CB -1.723 17.280 19.000 0.004 0.000 1.108 784 A HN 0.020 8.174 8.150 0.006 0.000 0.550 785 E N 4.373 124.574 120.200 0.002 0.000 4.675 785 E HA -0.315 4.035 4.350 0.001 0.000 0.163 785 E C -1.728 174.873 176.600 0.003 0.000 1.720 785 E CA 0.887 57.288 56.400 0.002 0.000 1.052 785 E CB -0.915 28.786 29.700 0.002 0.000 1.047 785 E HN 0.044 8.405 8.360 0.001 0.000 0.344 786 S N 1.683 117.384 115.700 0.002 0.000 2.724 786 S HA 0.294 4.766 4.470 0.003 0.000 0.278 786 S C -1.002 173.600 174.600 0.003 0.000 1.190 786 S CA -0.548 57.654 58.200 0.003 0.000 0.860 786 S CB 2.007 65.210 63.200 0.005 0.000 1.206 786 S HN -0.086 8.224 8.310 0.002 0.000 0.507 787 S N -0.268 115.434 115.700 0.004 0.000 2.603 787 S HA 0.317 4.789 4.470 0.002 0.000 0.232 787 S C -1.049 173.555 174.600 0.005 0.000 1.016 787 S CA 0.020 58.221 58.200 0.003 0.000 0.976 787 S CB 0.804 64.006 63.200 0.003 0.000 0.921 787 S HN 0.230 8.543 8.310 0.005 0.000 0.516 788 K N 0.677 121.082 120.400 0.007 0.000 2.211 788 K HA 0.266 4.593 4.320 0.011 0.000 0.237 788 K C -2.090 174.517 176.600 0.011 0.000 1.002 788 K CA -1.391 54.902 56.287 0.011 0.000 0.885 788 K CB 2.027 34.535 32.500 0.013 0.000 1.136 788 K HN -0.731 7.458 8.250 0.007 0.066 0.448 789 c N 0.283 118.893 118.600 0.017 0.000 2.351 789 c HA 0.286 4.953 4.570 0.011 -0.090 0.326 789 c C -0.943 173.165 174.090 0.031 0.000 1.272 789 c CA -0.970 55.370 56.329 0.019 0.000 1.650 789 c CB -0.109 42.412 42.510 0.018 0.000 2.257 789 c HN 0.268 8.510 8.230 0.021 0.000 0.505 790 V N 7.528 127.460 119.914 0.031 0.000 2.532 790 V HA 0.338 4.483 4.120 0.042 0.000 0.295 790 V C -1.906 174.226 176.094 0.063 0.000 1.041 790 V CA -1.454 60.871 62.300 0.041 0.000 0.926 790 V CB 4.362 36.203 31.823 0.030 0.000 0.992 790 V HN 1.125 9.227 8.190 0.023 0.102 0.457 791 c N 7.771 126.418 118.600 0.079 0.000 2.307 791 c HA 0.464 5.243 4.570 0.160 -0.114 0.340 791 c C 0.025 174.173 174.090 0.098 0.000 1.275 791 c CA -1.414 54.987 56.329 0.121 0.000 1.811 791 c CB -0.570 42.015 42.510 0.125 0.000 2.372 791 c HN 0.406 8.674 8.230 0.064 0.000 0.531 792 R N 3.675 124.246 120.500 0.118 0.000 2.574 792 R HA 0.233 4.611 4.340 0.064 0.000 0.266 792 R C -0.304 176.048 176.300 0.086 0.000 1.157 792 R CA -2.124 54.029 56.100 0.089 0.000 1.187 792 R CB 1.004 31.357 30.300 0.089 0.000 1.179 792 R HN 0.589 8.844 8.270 0.165 0.114 0.600 793 E N -0.911 119.327 120.200 0.064 0.000 2.405 793 E HA 0.159 4.538 4.350 0.049 0.000 0.249 793 E C 1.152 177.786 176.600 0.057 0.000 1.028 793 E CA -1.673 54.758 56.400 0.051 0.000 0.897 793 E CB 2.044 31.764 29.700 0.033 0.000 1.262 793 E HN 0.094 8.488 8.360 0.056 0.000 0.442 794 A N 0.789 123.635 122.820 0.042 0.000 2.067 794 A HA -0.161 4.195 4.320 0.060 0.000 0.219 794 A C 2.095 179.705 177.584 0.042 0.000 1.158 794 A CA 2.590 54.654 52.037 0.044 0.000 0.661 794 A CB -0.560 18.457 19.000 0.028 0.000 0.801 794 A HN 0.435 8.603 8.150 0.030 0.000 0.452 795 S N -3.014 112.707 115.700 0.035 0.000 2.603 795 S HA -0.118 4.367 4.470 0.026 0.000 0.229 795 S C 0.258 174.878 174.600 0.033 0.000 0.972 795 S CA 1.253 59.470 58.200 0.029 0.000 0.935 795 S CB -0.822 62.391 63.200 0.022 0.000 0.769 795 S HN 0.105 8.397 8.310 0.032 0.038 0.536 796 E N -0.710 119.516 120.200 0.044 0.000 2.569 796 E HA 0.099 4.469 4.350 0.033 0.000 0.205 796 E C -1.388 175.244 176.600 0.054 0.000 1.006 796 E CA -0.887 55.539 56.400 0.043 0.000 0.985 796 E CB 0.510 30.236 29.700 0.044 0.000 1.060 796 E HN -0.510 7.708 8.360 0.052 0.174 0.460 797 c N 2.257 120.893 118.600 0.060 0.000 2.667 797 c HA -0.148 4.478 4.570 0.093 0.000 0.392 797 c C 0.297 174.418 174.090 0.051 0.000 1.332 797 c CA 1.875 58.247 56.329 0.072 0.000 1.594 797 c CB -1.872 40.683 42.510 0.074 0.000 2.345 797 c HN -0.366 7.822 8.230 0.054 0.075 0.594 798 E N 7.373 127.602 120.200 0.047 0.000 2.288 798 E HA 0.010 4.376 4.350 0.027 0.000 0.200 798 E C -0.108 176.511 176.600 0.032 0.000 0.880 798 E CA 0.631 57.049 56.400 0.031 0.000 0.971 798 E CB 0.586 30.298 29.700 0.020 0.000 0.954 798 E HN 0.318 8.711 8.360 0.055 0.000 0.489 799 E N 0.232 120.455 120.200 0.038 0.000 2.409 799 E HA -0.075 4.294 4.350 0.030 0.000 0.257 799 E C 1.233 177.875 176.600 0.070 0.000 1.150 799 E CA -0.511 55.914 56.400 0.043 0.000 0.942 799 E CB 0.790 30.508 29.700 0.029 0.000 0.979 799 E HN -0.102 8.281 8.360 0.039 0.000 0.447 800 E N 2.388 122.635 120.200 0.079 0.000 2.037 800 E HA -0.306 4.074 4.350 0.050 0.000 0.214 800 E C 0.616 177.298 176.600 0.136 0.000 1.041 800 E CA 1.934 58.389 56.400 0.092 0.000 0.872 800 E CB 0.058 29.830 29.700 0.119 0.000 0.785 800 E HN 0.367 8.768 8.360 0.069 0.000 0.476 801 G N -1.732 107.211 108.800 0.238 0.000 3.391 801 G HA2 -0.264 3.828 3.960 0.220 0.000 0.675 801 G HA3 -0.264 4.080 3.960 0.339 -0.182 0.675 801 G C -0.710 174.400 174.900 0.351 0.000 0.899 801 G CA -0.507 44.770 45.100 0.294 0.000 0.755 801 G HN -0.066 8.380 8.290 0.260 0.000 0.475 802 F N 4.008 124.018 119.950 0.099 0.000 2.373 802 F HA 0.150 4.720 4.527 0.072 0.000 0.302 802 F C -0.219 175.628 175.800 0.078 0.000 1.247 802 F CA -1.065 56.990 58.000 0.092 0.000 1.169 802 F CB 2.029 41.105 39.000 0.127 0.000 1.309 802 F HN 0.410 9.563 8.300 0.640 -0.469 0.537 803 S N -0.503 115.337 115.700 0.234 0.000 2.474 803 S HA 0.776 5.492 4.470 0.128 -0.168 0.321 803 S C -1.253 173.457 174.600 0.184 0.000 1.080 803 S CA -1.109 57.182 58.200 0.151 0.000 1.106 803 S CB 1.268 64.512 63.200 0.074 0.000 0.984 803 S HN 0.038 8.479 8.310 0.219 0.000 0.464 804 I N -2.196 118.456 120.570 0.136 0.000 3.108 804 I HA 0.535 4.913 4.170 0.148 -0.119 0.312 804 I C -2.344 173.811 176.117 0.062 0.000 1.095 804 I CA -3.167 58.201 61.300 0.114 0.000 1.000 804 I CB 3.415 41.468 38.000 0.089 0.000 1.229 804 I HN 0.239 8.512 8.210 0.104 0.000 0.454 805 c N 2.211 120.838 118.600 0.044 0.000 2.264 805 c HA 0.369 4.953 4.570 0.023 0.000 0.324 805 c C -1.826 172.266 174.090 0.003 0.000 1.267 805 c CA -1.710 54.633 56.329 0.023 0.000 1.618 805 c CB -0.799 41.724 42.510 0.021 0.000 2.278 805 c HN 0.230 8.488 8.230 0.047 0.000 0.499 806 V N 7.703 127.615 119.914 -0.004 0.000 2.709 806 V HA 0.415 4.629 4.120 -0.019 -0.105 0.308 806 V C -2.917 173.168 176.094 -0.016 0.000 1.062 806 V CA -1.709 60.581 62.300 -0.017 0.000 0.901 806 V CB 4.624 36.428 31.823 -0.032 0.000 1.003 806 V HN 0.760 8.950 8.190 0.000 0.000 0.425 807 E N 9.113 129.302 120.200 -0.018 0.000 1.996 807 E HA 0.622 5.112 4.350 -0.011 -0.147 0.280 807 E C -1.538 175.051 176.600 -0.019 0.000 1.092 807 E CA -1.222 55.169 56.400 -0.015 0.000 0.862 807 E CB 0.976 30.667 29.700 -0.014 0.000 1.066 807 E HN 0.808 9.049 8.360 -0.021 0.106 0.396 808 V N 2.175 122.079 119.914 -0.017 0.000 2.769 808 V HA 0.561 4.669 4.120 -0.021 0.000 0.312 808 V C -0.588 175.498 176.094 -0.014 0.000 1.061 808 V CA -3.475 58.814 62.300 -0.019 0.000 0.931 808 V CB 3.664 35.474 31.823 -0.022 0.000 1.010 808 V HN 0.393 8.575 8.190 -0.014 0.000 0.433 809 N N 4.546 123.238 118.700 -0.013 0.000 2.778 809 N HA -0.441 4.293 4.740 -0.010 0.000 0.249 809 N C -0.017 175.488 175.510 -0.008 0.000 1.069 809 N CA 1.715 54.759 53.050 -0.010 0.000 0.831 809 N CB -0.559 37.923 38.487 -0.008 0.000 1.142 809 N HN 1.123 9.495 8.380 -0.015 0.000 0.573 810 G N -5.283 103.511 108.800 -0.009 0.000 2.176 810 G HA2 -0.439 3.517 3.960 -0.006 0.000 0.253 810 G HA3 -0.439 3.516 3.960 -0.008 0.000 0.253 810 G C -1.308 173.589 174.900 -0.006 0.000 0.979 810 G CA 0.069 45.165 45.100 -0.007 0.000 0.641 810 G HN 0.250 8.469 8.290 -0.011 0.065 0.530 811 K N 0.642 121.038 120.400 -0.006 0.000 2.328 811 K HA 0.272 4.590 4.320 -0.004 0.000 0.246 811 K C -1.773 174.824 176.600 -0.005 0.000 0.955 811 K CA -1.576 54.708 56.287 -0.005 0.000 0.817 811 K CB 2.642 35.140 32.500 -0.004 0.000 1.208 811 K HN -0.103 7.956 8.250 -0.008 0.186 0.432 812 E N 1.084 121.282 120.200 -0.003 0.000 2.089 812 E HA 0.147 4.658 4.350 -0.005 -0.163 0.284 812 E C -0.963 175.638 176.600 0.001 0.000 1.023 812 E CA -0.283 56.116 56.400 -0.002 0.000 0.819 812 E CB -0.185 29.515 29.700 0.000 0.000 1.076 812 E HN 0.265 8.624 8.360 -0.002 0.000 0.396 813 Q N 7.267 127.066 119.800 -0.001 0.000 2.333 813 Q HA 0.349 4.691 4.340 0.004 0.000 0.267 813 Q C -1.264 174.740 176.000 0.006 0.000 1.012 813 Q CA -1.557 54.247 55.803 0.002 0.000 0.824 813 Q CB 3.610 32.347 28.738 -0.002 0.000 1.290 813 Q HN 0.831 9.098 8.270 -0.004 0.000 0.449 814 T N 9.479 124.040 114.554 0.013 0.000 2.761 814 T HA 0.626 5.251 4.350 0.027 -0.259 0.296 814 T C -0.344 174.368 174.700 0.019 0.000 0.934 814 T CA 1.069 63.182 62.100 0.022 0.000 1.091 814 T CB 0.156 69.040 68.868 0.027 0.000 0.896 814 T HN 0.326 8.573 8.240 0.012 0.000 0.515 815 M N 4.649 124.262 119.600 0.022 0.000 2.719 815 M HA 0.436 4.927 4.480 0.019 0.000 0.291 815 M C -2.047 174.275 176.300 0.037 0.000 1.264 815 M CA -1.370 53.941 55.300 0.020 0.000 0.811 815 M CB 3.931 36.533 32.600 0.003 0.000 1.756 815 M HN 0.368 8.673 8.290 0.025 0.000 0.464 816 S N -0.543 115.181 115.700 0.041 0.000 2.601 816 S HA 0.310 4.993 4.470 0.087 -0.161 0.271 816 S C 0.838 175.483 174.600 0.075 0.000 1.305 816 S CA -0.284 57.958 58.200 0.070 0.000 1.022 816 S CB 1.551 64.792 63.200 0.069 0.000 0.940 816 S HN -0.102 8.449 8.310 0.031 -0.223 0.525 817 E N 4.676 124.954 120.200 0.129 0.000 2.118 817 E HA -0.382 3.997 4.350 0.050 0.000 0.195 817 E C 1.559 178.237 176.600 0.131 0.000 0.992 817 E CA 3.980 60.458 56.400 0.130 0.000 0.804 817 E CB 0.132 29.981 29.700 0.248 0.000 0.741 817 E HN 0.731 9.092 8.360 0.171 0.101 0.458 818 c N -4.731 114.000 118.600 0.219 0.000 2.435 818 c HA -0.047 4.862 4.570 0.565 0.000 0.279 818 c C 1.889 176.061 174.090 0.137 0.000 1.321 818 c CA 0.909 57.412 56.329 0.290 0.000 1.752 818 c CB -1.729 40.916 42.510 0.224 0.000 1.959 818 c HN 0.421 8.759 8.230 0.199 0.012 0.500 819 E N 2.449 122.679 120.200 0.050 0.000 2.030 819 E HA -0.256 4.106 4.350 0.019 0.000 0.189 819 E C 1.691 178.240 176.600 -0.084 0.000 0.974 819 E CA 2.485 58.885 56.400 -0.001 0.000 0.807 819 E CB -0.017 29.689 29.700 0.009 0.000 0.771 819 E HN -0.397 7.839 8.360 0.061 0.160 0.451 820 A N -1.009 121.744 122.820 -0.112 0.000 1.940 820 A HA -0.219 4.022 4.320 -0.132 0.000 0.219 820 A C 2.165 179.532 177.584 -0.361 0.000 1.176 820 A CA 3.092 55.023 52.037 -0.177 0.000 0.631 820 A CB -0.524 18.393 19.000 -0.139 0.000 0.814 820 A HN 0.463 8.576 8.150 -0.063 0.000 0.446 821 G N -3.187 105.254 108.800 -0.599 0.000 2.408 821 G HA2 -0.343 2.252 3.960 -2.373 0.000 0.217 821 G HA3 -0.343 2.848 3.960 -1.282 0.000 0.217 821 G C 0.724 174.954 174.900 -1.117 0.000 1.150 821 G CA 1.401 45.661 45.100 -1.399 0.000 0.776 821 G HN 0.221 8.138 8.290 -0.425 0.117 0.542 822 A N 3.154 125.709 122.820 -0.441 0.000 1.902 822 A HA -0.270 4.058 4.320 0.014 0.000 0.217 822 A C 1.908 179.415 177.584 -0.128 0.000 1.181 822 A CA 2.519 54.490 52.037 -0.110 0.000 0.623 822 A CB -0.572 18.452 19.000 0.040 0.000 0.818 822 A HN -0.483 7.319 8.150 -0.274 0.184 0.443 823 L N -1.393 119.737 121.223 -0.155 0.000 2.012 823 L HA -0.382 3.917 4.340 -0.068 0.000 0.210 823 L C 2.099 178.893 176.870 -0.127 0.000 1.073 823 L CA 3.570 58.342 54.840 -0.113 0.000 0.748 823 L CB -0.719 41.279 42.059 -0.101 0.000 0.891 823 L HN 0.097 8.223 8.230 -0.174 0.000 0.431 824 R N -1.311 119.065 120.500 -0.208 0.000 2.148 824 R HA -0.257 4.012 4.340 -0.117 0.000 0.227 824 R C 2.186 178.420 176.300 -0.110 0.000 1.103 824 R CA 3.200 59.197 56.100 -0.173 0.000 0.983 824 R CB -0.347 29.809 30.300 -0.240 0.000 0.874 824 R HN -0.179 7.840 8.270 -0.296 0.073 0.451 825 c N -2.716 115.816 118.600 -0.113 0.000 2.522 825 c HA -0.133 4.470 4.570 0.055 0.000 0.280 825 c C 1.568 175.673 174.090 0.025 0.000 1.303 825 c CA 1.350 57.693 56.329 0.023 0.000 1.709 825 c CB -1.102 41.504 42.510 0.160 0.000 2.071 825 c HN -0.319 7.649 8.230 -0.209 0.137 0.492 826 R N -0.865 119.638 120.500 0.006 0.000 2.115 826 R HA -0.229 4.127 4.340 0.027 0.000 0.230 826 R C 1.303 177.604 176.300 0.001 0.000 1.111 826 R CA 1.381 57.488 56.100 0.012 0.000 0.976 826 R CB 0.641 30.947 30.300 0.009 0.000 0.870 826 R HN 0.130 8.282 8.270 -0.018 0.107 0.445 827 G N -2.089 106.703 108.800 -0.014 0.000 2.198 827 G HA2 -0.276 3.680 3.960 -0.006 0.000 0.156 827 G HA3 -0.276 3.675 3.960 -0.015 0.000 0.156 827 G C -1.523 173.364 174.900 -0.020 0.000 1.012 827 G CA -0.685 44.407 45.100 -0.014 0.000 0.692 827 G HN 0.075 8.348 8.290 -0.028 0.000 0.492 828 Q N 0.561 120.344 119.800 -0.029 0.000 2.337 828 Q HA -0.103 4.224 4.340 -0.022 0.000 0.270 828 Q C -0.869 175.110 176.000 -0.036 0.000 1.002 828 Q CA -0.461 55.324 55.803 -0.030 0.000 0.888 828 Q CB 1.020 29.736 28.738 -0.037 0.000 1.222 828 Q HN -0.529 7.721 8.270 -0.032 0.000 0.400 829 S N 6.047 121.730 115.700 -0.028 0.000 2.430 829 S HA 0.105 4.556 4.470 -0.031 0.000 0.282 829 S C -1.020 173.560 174.600 -0.034 0.000 1.186 829 S CA 0.132 58.315 58.200 -0.029 0.000 1.060 829 S CB -0.329 62.859 63.200 -0.021 0.000 0.966 829 S HN 0.297 8.593 8.310 -0.023 0.000 0.501 830 I N 1.314 121.858 120.570 -0.042 0.000 2.582 830 I HA 0.469 4.616 4.170 -0.039 0.000 0.292 830 I C -1.165 174.926 176.117 -0.043 0.000 1.066 830 I CA -2.068 59.204 61.300 -0.047 0.000 1.053 830 I CB 3.032 40.992 38.000 -0.068 0.000 1.241 830 I HN -0.218 7.966 8.210 -0.044 0.000 0.421 831 S N 6.725 122.404 115.700 -0.036 0.000 2.577 831 S HA 0.287 4.736 4.470 -0.034 0.000 0.294 831 S C -1.414 173.166 174.600 -0.033 0.000 1.161 831 S CA -1.108 57.073 58.200 -0.032 0.000 1.143 831 S CB 0.365 63.551 63.200 -0.024 0.000 0.991 831 S HN 0.381 8.671 8.310 -0.033 0.000 0.475 832 V N 7.911 127.801 119.914 -0.039 0.000 2.450 832 V HA -0.226 3.873 4.120 -0.034 0.000 0.281 832 V C 0.276 176.353 176.094 -0.029 0.000 1.019 832 V CA 0.297 62.575 62.300 -0.037 0.000 1.062 832 V CB 0.725 32.519 31.823 -0.048 0.000 0.979 832 V HN 0.679 8.842 8.190 -0.044 0.000 0.477 833 T N 8.047 122.587 114.554 -0.022 0.000 2.976 833 T HA 0.153 4.491 4.350 -0.020 0.000 0.257 833 T C -0.054 174.632 174.700 -0.024 0.000 1.051 833 T CA 1.297 63.386 62.100 -0.020 0.000 1.141 833 T CB 0.916 69.776 68.868 -0.013 0.000 0.881 833 T HN 0.224 8.453 8.240 -0.019 0.000 0.461 834 S N 0.450 116.136 115.700 -0.023 0.000 2.587 834 S HA 0.221 4.662 4.470 -0.050 0.000 0.269 834 S C -1.034 173.551 174.600 -0.025 0.000 1.154 834 S CA -0.809 57.370 58.200 -0.035 0.000 0.824 834 S CB 2.027 65.207 63.200 -0.033 0.000 1.118 834 S HN -0.614 7.686 8.310 -0.017 0.000 0.462 835 I N -5.260 115.277 120.570 -0.055 0.000 3.812 835 I HA 0.161 4.353 4.170 0.036 0.000 0.320 835 I C -1.162 175.027 176.117 0.121 0.000 1.276 835 I CA -0.863 60.431 61.300 -0.009 0.000 1.164 835 I CB -0.405 37.529 38.000 -0.110 0.000 1.009 835 I HN 0.280 8.428 8.210 -0.105 0.000 0.431 836 R N -0.386 120.150 120.500 0.061 0.000 2.674 836 R HA 0.456 4.947 4.340 0.252 0.000 0.266 836 R C -2.360 174.008 176.300 0.114 0.000 1.016 836 R CA -3.240 52.935 56.100 0.125 0.000 1.062 836 R CB 1.235 31.558 30.300 0.039 0.000 1.142 836 R HN -0.594 7.578 8.270 -0.000 0.099 0.517 837 P HA -0.083 4.387 4.420 0.083 0.000 0.272 837 P C -0.895 176.438 177.300 0.055 0.000 1.240 837 P CA -0.452 62.700 63.100 0.087 0.000 0.791 837 P CB 0.632 32.385 31.700 0.088 0.000 0.978 838 c N -2.173 116.450 118.600 0.040 0.000 2.347 838 c HA 0.143 4.727 4.570 0.024 0.000 0.366 838 c C 1.044 175.149 174.090 0.025 0.000 1.241 838 c CA -0.846 55.499 56.329 0.026 0.000 2.360 838 c CB 2.015 44.535 42.510 0.017 0.000 2.290 838 c HN 0.200 8.454 8.230 0.039 0.000 0.587 839 A N 0.693 123.524 122.820 0.019 0.000 2.412 839 A HA 0.052 4.384 4.320 0.020 0.000 0.253 839 A C -0.275 177.316 177.584 0.012 0.000 1.334 839 A CA 0.809 52.856 52.037 0.017 0.000 0.929 839 A CB -1.000 18.009 19.000 0.015 0.000 0.983 839 A HN 0.501 8.661 8.150 0.016 0.000 0.508 840 A N -0.163 122.664 122.820 0.012 0.000 1.968 840 A HA -0.216 4.108 4.320 0.007 0.000 0.217 840 A C 0.096 177.685 177.584 0.008 0.000 1.169 840 A CA 1.514 53.556 52.037 0.009 0.000 0.638 840 A CB 0.390 19.395 19.000 0.008 0.000 0.812 840 A HN 0.160 8.179 8.150 0.015 0.141 0.446 841 E N -1.112 119.094 120.200 0.010 0.000 1.924 841 E HA 0.056 4.409 4.350 0.005 0.000 0.261 841 E C -1.112 175.492 176.600 0.007 0.000 1.088 841 E CA -0.579 55.825 56.400 0.007 0.000 0.909 841 E CB -1.295 28.409 29.700 0.007 0.000 1.112 841 E HN -0.386 7.959 8.360 0.013 0.023 0.425 842 T N 4.678 119.235 114.554 0.005 0.000 3.293 842 T HA 0.076 4.429 4.350 0.004 0.000 0.320 842 T C -1.458 173.243 174.700 0.003 0.000 0.995 842 T CA 0.159 62.262 62.100 0.005 0.000 1.041 842 T CB 1.164 70.036 68.868 0.007 0.000 1.058 842 T HN -0.231 8.011 8.240 0.004 0.000 0.453 843 Q N 0.000 119.801 119.800 0.001 0.000 2.315 843 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 843 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 843 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 843 Q HN 0.000 8.271 8.270 0.001 0.000 0.481