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 3ofz_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 3.519 124.649 121.223 -0.156 0.000 1.622 2 L HA 0.046 4.386 4.340 0.000 0.000 0.547 2 L C -1.581 174.995 176.870 -0.490 0.000 0.999 2 L CA 0.609 55.260 54.840 -0.315 0.000 1.170 2 L CB -0.065 41.785 42.059 -0.348 0.000 2.042 2 L HN 0.907 9.137 8.230 -0.000 0.000 1.095 3 Q N 2.933 122.427 119.800 -0.511 0.000 2.889 3 Q HA 0.538 4.878 4.340 0.000 0.000 0.262 3 Q C -2.892 172.966 176.000 -0.237 0.000 0.966 3 Q CA -1.617 53.841 55.803 -0.575 0.000 0.858 3 Q CB 0.489 28.707 28.738 -0.868 0.000 1.845 3 Q HN 0.217 8.487 8.270 -0.000 0.000 0.464 4 P HA -0.042 4.378 4.420 -0.000 0.000 0.261 4 P C -0.374 176.805 177.300 -0.202 0.000 1.183 4 P CA 0.152 63.141 63.100 -0.185 0.000 0.761 4 P CB 0.500 32.004 31.700 -0.328 0.000 0.785 5 K N 2.543 122.885 120.400 -0.098 0.000 2.362 5 K HA -0.046 4.274 4.320 0.000 0.000 0.200 5 K C 1.039 177.602 176.600 -0.061 0.000 1.046 5 K CA 0.752 56.996 56.287 -0.072 0.000 0.952 5 K CB 0.248 32.720 32.500 -0.048 0.000 0.753 5 K HN 0.411 8.661 8.250 -0.000 0.000 0.466 6 R N 0.441 120.900 120.500 -0.069 0.000 2.709 6 R HA 0.122 4.462 4.340 0.000 0.000 0.270 6 R C -1.872 174.411 176.300 -0.029 0.000 1.038 6 R CA -0.383 55.696 56.100 -0.036 0.000 0.872 6 R CB 1.834 32.110 30.300 -0.040 0.000 1.259 6 R HN 0.073 8.343 8.270 -0.000 0.000 0.473 7 T N 0.229 114.786 114.554 0.005 0.000 2.932 7 T HA 0.304 4.654 4.350 0.000 0.000 0.318 7 T C -0.038 174.633 174.700 -0.049 0.000 1.265 7 T CA -1.040 61.073 62.100 0.022 0.000 1.036 7 T CB 1.816 70.781 68.868 0.161 0.000 1.209 7 T HN 0.437 8.677 8.240 -0.000 0.000 0.484 8 K N 0.159 120.473 120.400 -0.142 0.000 2.211 8 K HA 0.343 4.663 4.320 0.000 0.000 0.203 8 K C -0.336 175.872 176.600 -0.652 0.000 1.050 8 K CA 0.800 56.842 56.287 -0.409 0.000 0.945 8 K CB -0.313 31.877 32.500 -0.516 0.000 0.732 8 K HN 0.601 8.851 8.250 -0.000 0.000 0.451 9 F N -1.295 118.675 119.950 0.032 0.000 2.620 9 F HA 0.414 4.941 4.527 0.000 0.000 0.320 9 F C 1.337 177.164 175.800 0.045 0.000 1.069 9 F CA -1.170 56.841 58.000 0.019 0.000 0.953 9 F CB 1.185 40.178 39.000 -0.012 0.000 1.322 9 F HN -0.439 7.861 8.300 -0.000 0.000 0.479 10 R N 0.562 121.205 120.500 0.240 0.000 2.080 10 R HA 0.175 4.515 4.340 0.000 0.000 0.222 10 R C -0.448 175.884 176.300 0.054 0.000 1.107 10 R CA 1.112 57.290 56.100 0.131 0.000 0.980 10 R CB 0.062 30.412 30.300 0.083 0.000 0.879 10 R HN 0.635 8.905 8.270 -0.000 0.000 0.439 11 K N -0.308 120.106 120.400 0.023 0.000 2.469 11 K HA 0.404 4.724 4.320 0.000 0.000 0.254 11 K C -0.408 176.137 176.600 -0.091 0.000 0.939 11 K CA -0.513 55.729 56.287 -0.075 0.000 0.812 11 K CB 2.830 35.277 32.500 -0.088 0.000 1.301 11 K HN -0.138 8.112 8.250 -0.000 0.000 0.433 12 M N 1.067 120.604 119.600 -0.105 0.000 2.706 12 M HA 0.279 4.759 4.480 0.000 0.000 0.304 12 M C 1.045 177.310 176.300 -0.058 0.000 1.217 12 M CA -0.549 54.693 55.300 -0.098 0.000 0.922 12 M CB 1.206 33.785 32.600 -0.034 0.000 1.637 12 M HN 0.762 9.052 8.290 -0.000 0.000 0.492 13 H N 0.186 119.213 119.070 -0.070 0.000 2.307 13 H HA -0.109 4.447 4.556 0.000 0.000 0.303 13 H C 1.410 176.703 175.328 -0.058 0.000 1.073 13 H CA 2.042 58.050 56.048 -0.067 0.000 1.338 13 H CB 0.547 30.274 29.762 -0.059 0.000 1.389 13 H HN 0.636 8.916 8.280 -0.000 0.000 0.503 14 K N -2.661 117.793 120.400 0.089 0.000 2.344 14 K HA -0.136 4.184 4.320 0.000 0.000 0.440 14 K C 0.893 177.503 176.600 0.016 0.000 0.349 14 K CA 0.878 57.178 56.287 0.022 0.000 1.961 14 K CB -1.246 31.255 32.500 0.000 0.000 0.504 14 K HN 0.552 8.802 8.250 -0.000 0.000 0.335 15 G N 1.489 110.295 108.800 0.009 0.000 2.574 15 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 15 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 15 G C -0.356 174.542 174.900 -0.003 0.000 1.300 15 G CA 0.904 46.004 45.100 -0.000 0.000 0.944 15 G HN 0.446 8.736 8.290 -0.000 0.000 0.551 16 R N -0.746 119.756 120.500 0.003 0.000 3.150 16 R HA 0.649 4.989 4.340 0.000 0.000 0.236 16 R C -0.018 176.289 176.300 0.011 0.000 1.469 16 R CA -0.617 55.485 56.100 0.004 0.000 1.045 16 R CB 0.508 30.808 30.300 -0.001 0.000 1.481 16 R HN 0.673 8.943 8.270 -0.000 0.000 0.506 17 N N 0.082 118.788 118.700 0.011 0.000 2.577 17 N HA 0.119 4.859 4.740 0.000 0.000 0.285 17 N C -1.280 174.238 175.510 0.012 0.000 1.658 17 N CA -0.075 52.983 53.050 0.015 0.000 0.865 17 N CB 0.418 38.916 38.487 0.018 0.000 1.419 17 N HN 0.277 8.657 8.380 -0.000 0.000 0.495 18 R N 0.032 120.537 120.500 0.010 0.000 2.594 18 R HA 0.641 4.981 4.340 0.000 0.000 0.272 18 R C 0.637 176.942 176.300 0.009 0.000 1.074 18 R CA 0.515 56.620 56.100 0.008 0.000 1.105 18 R CB 0.603 30.907 30.300 0.006 0.000 1.008 18 R HN 0.282 8.552 8.270 -0.000 0.000 0.472 19 G N 0.762 109.567 108.800 0.008 0.000 2.612 19 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 19 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 19 G C -1.268 173.638 174.900 0.009 0.000 1.274 19 G CA -1.160 43.944 45.100 0.008 0.000 0.849 19 G HN 0.266 8.556 8.290 -0.000 0.000 0.595 20 L N 0.891 122.119 121.223 0.008 0.000 2.418 20 L HA 0.687 5.028 4.340 0.000 0.000 0.265 20 L C 1.643 178.517 176.870 0.007 0.000 1.143 20 L CA 0.459 55.303 54.840 0.007 0.000 0.809 20 L CB 0.894 42.957 42.059 0.006 0.000 1.124 20 L HN 1.423 9.653 8.230 -0.000 0.000 0.456 21 A N 2.271 125.094 122.820 0.006 0.000 2.406 21 A HA 0.221 4.541 4.320 0.000 0.000 0.243 21 A C 0.783 178.369 177.584 0.004 0.000 1.082 21 A CA 0.025 52.065 52.037 0.004 0.000 0.786 21 A CB 0.406 19.406 19.000 0.001 0.000 1.029 21 A HN 0.832 8.982 8.150 -0.000 0.000 0.495 22 Q N 0.822 120.625 119.800 0.005 0.000 2.471 22 Q HA 0.090 4.430 4.340 0.000 0.000 0.241 22 Q C 1.147 177.151 176.000 0.006 0.000 0.886 22 Q CA 0.853 56.659 55.803 0.006 0.000 0.953 22 Q CB 0.184 28.927 28.738 0.008 0.000 1.108 22 Q HN 0.887 9.157 8.270 -0.000 0.000 0.575 23 G N 1.079 109.883 108.800 0.006 0.000 2.716 23 G HA2 0.180 4.140 3.960 0.000 0.000 0.296 23 G HA3 0.180 4.140 3.960 0.000 0.000 0.296 23 G C 0.213 175.115 174.900 0.002 0.000 0.811 23 G CA 0.280 45.386 45.100 0.010 0.000 1.758 23 G HN 0.057 8.347 8.290 -0.000 0.000 0.512 24 T N 0.898 115.454 114.554 0.004 0.000 3.043 24 T HA 0.198 4.548 4.350 0.000 0.000 0.272 24 T C -0.424 174.273 174.700 -0.005 0.000 0.990 24 T CA -0.020 62.078 62.100 -0.003 0.000 0.897 24 T CB 0.057 68.924 68.868 -0.001 0.000 1.111 24 T HN 0.666 8.906 8.240 -0.000 0.000 0.529 25 D N 0.033 120.431 120.400 -0.003 0.000 2.859 25 D HA 0.326 4.966 4.640 0.000 0.000 0.223 25 D C -0.449 175.845 176.300 -0.009 0.000 1.218 25 D CA -0.712 53.282 54.000 -0.009 0.000 0.850 25 D CB 0.902 41.695 40.800 -0.011 0.000 1.656 25 D HN -0.091 8.279 8.370 -0.000 0.000 0.484 26 V N 1.250 121.155 119.914 -0.015 0.000 2.699 26 V HA 0.150 4.270 4.120 0.000 0.000 0.296 26 V C 0.686 176.742 176.094 -0.063 0.000 1.030 26 V CA 1.031 63.316 62.300 -0.025 0.000 1.219 26 V CB -0.662 31.142 31.823 -0.031 0.000 0.848 26 V HN 0.766 8.956 8.190 -0.000 0.000 0.468 27 S N 2.228 117.898 115.700 -0.049 0.000 3.025 27 S HA 0.518 4.988 4.470 0.000 0.000 0.251 27 S C -0.112 174.099 174.600 -0.649 0.000 0.954 27 S CA -0.419 57.627 58.200 -0.257 0.000 1.092 27 S CB -0.028 63.019 63.200 -0.255 0.000 1.079 27 S HN 0.563 8.873 8.310 -0.000 0.000 0.543 28 F N 0.873 120.510 119.950 -0.523 0.000 1.793 28 F HA 0.491 5.018 4.527 0.000 0.000 0.236 28 F C 1.773 176.939 175.800 -1.058 0.000 1.208 28 F CA -0.163 57.289 58.000 -0.914 0.000 1.311 28 F CB -0.544 37.492 39.000 -1.605 0.000 1.820 28 F HN 0.377 8.677 8.300 -0.000 0.000 0.373 29 G N 0.004 108.244 108.800 -0.933 0.000 2.489 29 G HA2 0.333 4.293 3.960 0.000 0.000 0.271 29 G HA3 0.333 4.293 3.960 0.000 0.000 0.271 29 G C 0.601 175.343 174.900 -0.263 0.000 1.427 29 G CA 0.362 45.178 45.100 -0.473 0.000 1.057 29 G HN 0.204 8.494 8.290 -0.000 0.000 0.532 30 S N -1.433 114.104 115.700 -0.271 0.000 2.520 30 S HA 0.355 4.825 4.470 0.000 0.000 0.219 30 S C -0.068 174.225 174.600 -0.513 0.000 1.028 30 S CA -0.122 57.784 58.200 -0.490 0.000 0.921 30 S CB 0.186 62.916 63.200 -0.783 0.000 0.844 30 S HN 0.343 8.653 8.310 -0.000 0.000 0.495 31 F N 0.683 120.697 119.950 0.107 0.000 2.579 31 F HA 0.739 5.266 4.527 0.000 0.000 0.324 31 F C 0.601 176.473 175.800 0.120 0.000 1.058 31 F CA -1.097 56.959 58.000 0.094 0.000 0.944 31 F CB 1.935 41.034 39.000 0.166 0.000 1.245 31 F HN 0.060 8.360 8.300 -0.000 0.000 0.477 32 G N 0.843 109.695 108.800 0.087 0.000 2.672 32 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 32 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 32 G C -2.388 172.092 174.900 -0.700 0.000 1.375 32 G CA -0.720 44.274 45.100 -0.176 0.000 0.890 32 G HN 0.656 8.946 8.290 -0.000 0.000 0.476 33 L N 1.292 122.083 121.223 -0.720 0.000 2.388 33 L HA 0.542 4.882 4.340 0.000 0.000 0.267 33 L C -0.062 176.657 176.870 -0.252 0.000 0.995 33 L CA -0.721 53.733 54.840 -0.642 0.000 0.864 33 L CB 1.339 42.898 42.059 -0.834 0.000 1.216 33 L HN 0.505 8.735 8.230 -0.000 0.000 0.430 34 K N 2.433 122.739 120.400 -0.158 0.000 2.168 34 K HA 0.686 5.006 4.320 0.000 0.000 0.239 34 K C 0.402 176.978 176.600 -0.039 0.000 0.999 34 K CA 0.124 56.364 56.287 -0.078 0.000 0.900 34 K CB 2.001 34.471 32.500 -0.050 0.000 1.111 34 K HN 0.638 8.888 8.250 -0.000 0.000 0.452 35 A N 1.066 123.874 122.820 -0.021 0.000 2.260 35 A HA 0.100 4.420 4.320 0.000 0.000 0.208 35 A C 1.126 178.713 177.584 0.007 0.000 1.588 35 A CA 1.360 53.395 52.037 -0.003 0.000 0.600 35 A CB -0.592 18.407 19.000 -0.001 0.000 1.142 35 A HN 0.757 8.907 8.150 -0.000 0.000 0.494 36 V N -2.930 116.989 119.914 0.009 0.000 0.356 36 V HA -0.144 3.976 4.120 0.000 0.000 0.091 36 V C 0.831 176.934 176.094 0.015 0.000 2.859 36 V CA 1.142 63.450 62.300 0.014 0.000 3.872 36 V CB -1.559 30.275 31.823 0.019 0.000 1.120 36 V HN 1.494 9.684 8.190 -0.000 0.000 1.178 37 G N -0.702 108.107 108.800 0.015 0.000 2.600 37 G HA2 0.743 4.703 3.960 0.000 0.000 0.303 37 G HA3 0.743 4.703 3.960 0.000 0.000 0.303 37 G C -1.046 173.863 174.900 0.016 0.000 1.253 37 G CA -0.476 44.634 45.100 0.016 0.000 0.974 37 G HN 0.314 8.604 8.290 -0.000 0.000 0.483 38 R N -0.840 119.670 120.500 0.017 0.000 2.787 38 R HA 0.709 5.049 4.340 0.000 0.000 0.271 38 R C 0.277 176.590 176.300 0.021 0.000 0.993 38 R CA 0.615 56.725 56.100 0.018 0.000 0.993 38 R CB 1.763 32.072 30.300 0.015 0.000 1.155 38 R HN 1.288 9.558 8.270 -0.000 0.000 0.486 39 G N 1.357 110.172 108.800 0.025 0.000 2.315 39 G HA2 -0.015 3.945 3.960 0.000 0.000 0.296 39 G HA3 -0.015 3.945 3.960 0.000 0.000 0.296 39 G C -1.839 173.084 174.900 0.038 0.000 1.289 39 G CA -0.889 44.229 45.100 0.031 0.000 0.996 39 G HN 0.682 8.972 8.290 -0.000 0.000 0.487 40 R N -0.486 120.043 120.500 0.048 0.000 2.575 40 R HA 0.759 5.099 4.340 0.000 0.000 0.293 40 R C -0.601 175.742 176.300 0.072 0.000 0.983 40 R CA -1.049 55.087 56.100 0.061 0.000 0.887 40 R CB 1.864 32.207 30.300 0.071 0.000 1.184 40 R HN 0.483 8.753 8.270 -0.000 0.000 0.445 41 L N 2.324 123.589 121.223 0.069 0.000 2.357 41 L HA 0.445 4.785 4.340 0.000 0.000 0.273 41 L C 0.597 177.525 176.870 0.097 0.000 1.080 41 L CA -0.737 54.147 54.840 0.073 0.000 0.803 41 L CB 1.955 44.046 42.059 0.053 0.000 1.174 41 L HN 0.943 9.173 8.230 -0.000 0.000 0.443 42 T N -0.947 113.670 114.554 0.106 0.000 3.516 42 T HA 0.523 4.873 4.350 0.000 0.000 0.245 42 T C 0.696 175.475 174.700 0.131 0.000 1.077 42 T CA 0.166 62.364 62.100 0.163 0.000 1.222 42 T CB 0.722 69.692 68.868 0.171 0.000 1.045 42 T HN 0.929 9.169 8.240 -0.000 0.000 0.585 43 A N 3.063 125.929 122.820 0.077 0.000 2.071 43 A HA -0.419 3.901 4.320 0.000 0.000 0.352 43 A C 1.970 179.576 177.584 0.038 0.000 1.707 43 A CA 2.273 54.328 52.037 0.031 0.000 1.053 43 A CB -1.961 17.075 19.000 0.059 0.000 1.473 43 A HN 0.629 8.779 8.150 -0.000 0.000 0.701 44 R N -0.031 120.499 120.500 0.050 0.000 2.204 44 R HA -0.256 4.084 4.340 0.000 0.000 0.253 44 R C 2.465 178.785 176.300 0.033 0.000 1.172 44 R CA 2.142 58.260 56.100 0.031 0.000 0.994 44 R CB -0.378 29.933 30.300 0.017 0.000 0.874 44 R HN 0.884 9.154 8.270 -0.000 0.000 0.462 45 Q N 0.066 119.893 119.800 0.046 0.000 2.008 45 Q HA -0.117 4.223 4.340 0.000 0.000 0.196 45 Q C 2.304 178.358 176.000 0.090 0.000 0.973 45 Q CA 1.407 57.245 55.803 0.058 0.000 0.826 45 Q CB -0.314 28.461 28.738 0.062 0.000 0.894 45 Q HN 0.363 8.633 8.270 -0.000 0.000 0.439 46 I N 0.185 120.816 120.570 0.100 0.000 2.145 46 I HA -0.306 3.864 4.170 0.000 0.000 0.244 46 I C 2.019 178.230 176.117 0.157 0.000 1.075 46 I CA 1.783 63.182 61.300 0.166 0.000 1.332 46 I CB -0.586 37.448 38.000 0.057 0.000 1.033 46 I HN 0.023 8.233 8.210 -0.000 0.000 0.410 47 E N 1.318 121.563 120.200 0.074 0.000 2.005 47 E HA -0.229 4.121 4.350 0.000 0.000 0.198 47 E C 2.409 179.035 176.600 0.043 0.000 1.010 47 E CA 1.787 58.217 56.400 0.051 0.000 0.825 47 E CB -0.961 28.753 29.700 0.022 0.000 0.769 47 E HN 0.612 8.972 8.360 -0.000 0.000 0.456 48 A N 1.656 124.495 122.820 0.033 0.000 1.909 48 A HA -0.328 3.992 4.320 0.000 0.000 0.221 48 A C 2.438 180.027 177.584 0.009 0.000 1.223 48 A CA 3.474 55.523 52.037 0.019 0.000 0.658 48 A CB -1.126 17.885 19.000 0.018 0.000 0.831 48 A HN 0.358 8.508 8.150 -0.000 0.000 0.462 49 A N -0.957 121.873 122.820 0.017 0.000 1.841 49 A HA -0.213 4.107 4.320 0.000 0.000 0.216 49 A C 2.250 179.765 177.584 -0.114 0.000 1.199 49 A CA 2.150 54.157 52.037 -0.051 0.000 0.621 49 A CB -0.746 18.232 19.000 -0.037 0.000 0.835 49 A HN 0.590 8.740 8.150 -0.000 0.000 0.445 50 R N -0.654 119.805 120.500 -0.068 0.000 2.136 50 R HA -0.250 4.090 4.340 0.000 0.000 0.242 50 R C 2.480 178.768 176.300 -0.020 0.000 1.131 50 R CA 2.131 58.215 56.100 -0.026 0.000 0.937 50 R CB -0.386 29.983 30.300 0.114 0.000 0.863 50 R HN 0.511 8.781 8.270 -0.000 0.000 0.435 51 R N -0.171 120.327 120.500 -0.002 0.000 2.136 51 R HA -0.224 4.116 4.340 0.000 0.000 0.242 51 R C 2.298 178.590 176.300 -0.014 0.000 1.131 51 R CA 1.852 57.949 56.100 -0.005 0.000 0.937 51 R CB -1.021 29.278 30.300 -0.001 0.000 0.863 51 R HN 0.417 8.687 8.270 -0.000 0.000 0.435 52 A N 1.398 124.206 122.820 -0.021 0.000 1.865 52 A HA -0.236 4.084 4.320 0.000 0.000 0.217 52 A C 2.337 179.907 177.584 -0.023 0.000 1.191 52 A CA 1.847 53.873 52.037 -0.020 0.000 0.623 52 A CB -0.656 18.333 19.000 -0.019 0.000 0.826 52 A HN 0.376 8.526 8.150 -0.000 0.000 0.444 53 M N -0.531 119.045 119.600 -0.040 0.000 2.147 53 M HA -0.263 4.217 4.480 0.000 0.000 0.253 53 M C 2.030 178.318 176.300 -0.021 0.000 1.075 53 M CA 2.602 57.885 55.300 -0.027 0.000 1.085 53 M CB -0.637 31.927 32.600 -0.061 0.000 1.305 53 M HN 0.552 8.842 8.290 -0.000 0.000 0.409 54 T N -0.297 114.247 114.554 -0.015 0.000 2.536 54 T HA -0.159 4.191 4.350 0.000 0.000 0.236 54 T C 0.622 175.312 174.700 -0.016 0.000 1.227 54 T CA 0.916 63.008 62.100 -0.013 0.000 1.505 54 T CB -0.532 68.330 68.868 -0.009 0.000 0.969 54 T HN 0.375 8.615 8.240 -0.000 0.000 0.390 55 R N 2.333 122.825 120.500 -0.014 0.000 4.626 55 R HA 0.097 4.437 4.340 0.000 0.000 0.202 55 R C 0.079 176.370 176.300 -0.015 0.000 0.462 55 R CA 0.624 56.716 56.100 -0.013 0.000 0.938 55 R CB -1.334 28.960 30.300 -0.010 0.000 0.917 55 R HN 0.571 8.841 8.270 -0.000 0.000 0.293 56 A N 1.745 124.555 122.820 -0.018 0.000 3.512 56 A HA -0.086 4.234 4.320 0.000 0.000 0.183 56 A C 1.024 178.593 177.584 -0.025 0.000 1.313 56 A CA 0.067 52.091 52.037 -0.022 0.000 1.279 56 A CB -0.810 18.174 19.000 -0.027 0.000 0.987 56 A HN 0.741 8.891 8.150 -0.000 0.000 0.455 57 V N -1.226 118.671 119.914 -0.027 0.000 3.041 57 V HA 0.268 4.388 4.120 0.000 0.000 0.260 57 V C 0.995 177.082 176.094 -0.013 0.000 1.105 57 V CA 1.953 64.240 62.300 -0.021 0.000 1.125 57 V CB -0.834 30.976 31.823 -0.021 0.000 0.730 57 V HN 0.812 9.002 8.190 -0.000 0.000 0.479 58 K N -0.033 120.358 120.400 -0.014 0.000 2.679 58 K HA -0.345 3.975 4.320 0.000 0.000 0.152 58 K C 1.538 178.132 176.600 -0.011 0.000 1.072 58 K CA 2.207 58.487 56.287 -0.011 0.000 0.373 58 K CB -1.471 31.024 32.500 -0.009 0.000 0.710 58 K HN 0.435 8.685 8.250 -0.000 0.000 0.730 59 R N 2.266 122.761 120.500 -0.009 0.000 2.072 59 R HA -0.039 4.301 4.340 0.000 0.000 0.221 59 R C 0.355 176.649 176.300 -0.009 0.000 1.166 59 R CA 1.494 57.588 56.100 -0.010 0.000 0.917 59 R CB -0.352 29.944 30.300 -0.007 0.000 0.815 59 R HN 0.520 8.790 8.270 -0.000 0.000 0.444 60 Q N 0.167 119.966 119.800 -0.002 0.000 2.593 60 Q HA 0.221 4.561 4.340 0.000 0.000 0.285 60 Q C 0.274 176.278 176.000 0.007 0.000 1.185 60 Q CA 0.329 56.135 55.803 0.005 0.000 1.012 60 Q CB -0.044 28.702 28.738 0.014 0.000 1.322 60 Q HN 0.641 8.911 8.270 -0.000 0.000 0.500 61 G N -0.173 108.638 108.800 0.019 0.000 2.712 61 G HA2 -0.174 3.786 3.960 0.000 0.000 0.683 61 G HA3 -0.174 3.786 3.960 0.000 0.000 0.683 61 G C -1.362 173.535 174.900 -0.005 0.000 1.320 61 G CA -0.163 44.958 45.100 0.034 0.000 0.847 61 G HN 0.805 9.095 8.290 -0.000 0.000 0.553 62 K N -1.060 119.339 120.400 -0.002 0.000 2.400 62 K HA 0.861 5.181 4.320 0.000 0.000 0.246 62 K C -0.888 175.601 176.600 -0.186 0.000 0.995 62 K CA -1.152 55.016 56.287 -0.199 0.000 0.840 62 K CB 1.571 33.849 32.500 -0.371 0.000 1.293 62 K HN 0.608 8.858 8.250 -0.000 0.000 0.445 63 I N 2.327 122.639 120.570 -0.429 0.000 2.571 63 I HA 0.302 4.472 4.170 0.000 0.000 0.286 63 I C -1.063 174.931 176.117 -0.204 0.000 1.134 63 I CA -0.680 60.573 61.300 -0.079 0.000 1.052 63 I CB 1.347 39.368 38.000 0.035 0.000 1.237 63 I HN 0.550 8.760 8.210 -0.000 0.000 0.435 64 W N 6.594 127.944 121.300 0.084 0.000 2.509 64 W HA 0.607 5.267 4.660 0.000 0.000 0.351 64 W C -0.455 176.065 176.519 0.001 0.000 1.107 64 W CA -0.780 56.552 57.345 -0.021 0.000 1.264 64 W CB 1.914 31.270 29.460 -0.174 0.000 1.312 64 W HN 0.196 8.376 8.180 -0.000 0.000 0.608 65 I N 3.064 123.711 120.570 0.130 0.000 2.437 65 I HA 0.181 4.351 4.170 0.000 0.000 0.279 65 I C 1.307 177.357 176.117 -0.111 0.000 1.028 65 I CA -0.664 60.610 61.300 -0.044 0.000 1.142 65 I CB 1.381 39.357 38.000 -0.039 0.000 1.266 65 I HN 0.306 8.516 8.210 -0.000 0.000 0.461 66 R N 3.089 123.485 120.500 -0.173 0.000 2.096 66 R HA -0.031 4.309 4.340 0.000 0.000 0.235 66 R C 0.724 176.962 176.300 -0.104 0.000 1.127 66 R CA 0.988 56.995 56.100 -0.154 0.000 0.968 66 R CB -0.436 29.781 30.300 -0.139 0.000 0.861 66 R HN 0.524 8.794 8.270 -0.000 0.000 0.440 67 V N -1.613 118.213 119.914 -0.148 0.000 2.785 67 V HA 0.471 4.591 4.120 0.000 0.000 0.300 67 V C -0.245 175.874 176.094 0.042 0.000 1.062 67 V CA -0.789 61.473 62.300 -0.063 0.000 1.029 67 V CB 1.121 32.876 31.823 -0.114 0.000 1.024 67 V HN 0.085 8.275 8.190 -0.000 0.000 0.477 68 F N 3.949 123.858 119.950 -0.068 0.000 2.630 68 F HA 0.575 5.102 4.527 0.000 0.000 0.325 68 F C -2.125 173.668 175.800 -0.012 0.000 1.184 68 F CA -1.655 56.315 58.000 -0.049 0.000 1.011 68 F CB 2.197 41.161 39.000 -0.059 0.000 1.268 68 F HN 0.446 8.746 8.300 -0.000 0.000 0.480 69 P HA -0.301 4.119 4.420 -0.000 0.000 0.223 69 P C 0.469 177.979 177.300 0.349 0.000 0.816 69 P CA 3.100 66.248 63.100 0.080 0.000 1.074 69 P CB 0.080 31.691 31.700 -0.149 0.000 0.700 70 D N -3.193 117.479 120.400 0.454 0.000 2.921 70 D HA -0.253 4.387 4.640 0.000 0.000 0.202 70 D C -0.006 176.631 176.300 0.562 0.000 1.082 70 D CA 2.096 56.370 54.000 0.458 0.000 1.014 70 D CB -1.965 39.022 40.800 0.311 0.000 1.120 70 D HN 0.455 8.825 8.370 -0.000 0.000 0.416 71 K N 0.306 121.017 120.400 0.518 0.000 2.367 71 K HA 0.462 4.782 4.320 0.000 0.000 0.263 71 K C -2.059 174.554 176.600 0.023 0.000 1.000 71 K CA -2.005 54.440 56.287 0.263 0.000 0.891 71 K CB 1.874 34.447 32.500 0.121 0.000 1.117 71 K HN -0.261 7.989 8.250 -0.000 0.000 0.443 72 P HA -0.210 4.210 4.420 -0.000 0.000 0.209 72 P C -0.491 176.303 177.300 -0.845 0.000 1.167 72 P CA 0.911 63.355 63.100 -1.094 0.000 0.941 72 P CB 0.005 31.305 31.700 -0.667 0.000 0.787 73 I N -1.430 118.817 120.570 -0.538 0.000 7.815 73 I HA -0.143 4.027 4.170 0.000 0.000 0.126 73 I C 0.418 176.237 176.117 -0.497 0.000 1.845 73 I CA 0.491 61.463 61.300 -0.546 0.000 2.040 73 I CB -2.337 35.123 38.000 -0.901 0.000 3.716 73 I HN 0.173 8.383 8.210 -0.000 0.000 0.170 74 T N 2.539 116.927 114.554 -0.277 0.000 2.867 74 T HA 0.764 5.114 4.350 0.000 0.000 0.286 74 T C -0.074 174.582 174.700 -0.074 0.000 1.022 74 T CA -0.546 61.453 62.100 -0.168 0.000 0.933 74 T CB 2.744 71.541 68.868 -0.117 0.000 1.280 74 T HN 0.545 8.785 8.240 -0.000 0.000 0.566 75 E N -0.504 119.680 120.200 -0.026 0.000 2.531 75 E HA 0.323 4.673 4.350 0.000 0.000 0.323 75 E C -1.594 175.010 176.600 0.007 0.000 0.908 75 E CA -0.395 56.016 56.400 0.018 0.000 0.792 75 E CB 1.178 30.920 29.700 0.069 0.000 1.360 75 E HN 0.568 8.928 8.360 -0.000 0.000 0.394 76 K N 4.670 125.073 120.400 0.004 0.000 2.416 76 K HA 0.236 4.556 4.320 0.000 0.000 0.283 76 K C -2.015 174.590 176.600 0.007 0.000 1.037 76 K CA -1.200 55.089 56.287 0.002 0.000 0.995 76 K CB 0.444 32.944 32.500 0.000 0.000 0.938 76 K HN 0.264 8.514 8.250 -0.000 0.000 0.475 77 P HA -0.153 4.267 4.420 -0.000 0.000 0.303 77 P C 0.451 177.755 177.300 0.006 0.000 1.403 77 P CA -0.122 62.983 63.100 0.007 0.000 0.887 77 P CB 0.305 32.008 31.700 0.006 0.000 1.583 78 L N -1.086 120.140 121.223 0.005 0.000 2.497 78 L HA 0.300 4.640 4.340 0.000 0.000 0.192 78 L C 1.630 178.502 176.870 0.003 0.000 1.323 78 L CA 0.617 55.459 54.840 0.004 0.000 2.901 78 L CB -0.786 41.275 42.059 0.003 0.000 2.761 78 L HN 0.145 8.375 8.230 -0.000 0.000 1.096 79 A N 0.359 123.180 122.820 0.002 0.000 2.176 79 A HA 0.134 4.454 4.320 0.000 0.000 0.214 79 A C 0.456 178.041 177.584 0.001 0.000 1.327 79 A CA 0.165 52.203 52.037 0.001 0.000 1.015 79 A CB -1.461 17.539 19.000 0.001 0.000 0.818 79 A HN 0.274 8.424 8.150 -0.000 0.000 0.500 80 V N -0.588 119.327 119.914 0.002 0.000 2.924 80 V HA 0.384 4.504 4.120 0.000 0.000 0.305 80 V C 0.793 176.887 176.094 0.000 0.000 1.073 80 V CA -0.511 61.789 62.300 0.001 0.000 1.098 80 V CB 0.726 32.550 31.823 0.001 0.000 1.000 80 V HN 0.670 8.860 8.190 -0.000 0.000 0.484 81 R N 4.217 124.717 120.500 -0.000 0.000 2.668 81 R HA 0.422 4.762 4.340 0.000 0.000 0.268 81 R C 0.086 176.385 176.300 -0.001 0.000 1.232 81 R CA -0.353 55.747 56.100 -0.001 0.000 1.166 81 R CB 0.181 30.481 30.300 -0.001 0.000 1.179 81 R HN 0.800 9.070 8.270 -0.000 0.000 0.606 82 M N 0.572 120.171 119.600 -0.002 0.000 2.249 82 M HA 0.216 4.696 4.480 0.000 0.000 0.351 82 M C 0.984 177.282 176.300 -0.004 0.000 1.180 82 M CA 1.078 56.376 55.300 -0.003 0.000 1.127 82 M CB 0.700 33.297 32.600 -0.004 0.000 1.546 82 M HN 0.864 9.154 8.290 -0.000 0.000 0.461 83 G N 3.616 112.413 108.800 -0.004 0.000 3.400 83 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 83 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 83 G C 0.188 175.085 174.900 -0.004 0.000 1.411 83 G CA -0.352 44.745 45.100 -0.005 0.000 0.917 83 G HN 0.580 8.870 8.290 -0.000 0.000 0.570 84 K N 2.618 123.016 120.400 -0.003 0.000 1.871 84 K HA 0.419 4.739 4.320 0.000 0.000 0.214 84 K C 0.888 177.486 176.600 -0.003 0.000 1.145 84 K CA 0.843 57.128 56.287 -0.003 0.000 1.263 84 K CB -0.843 31.656 32.500 -0.002 0.000 1.075 84 K HN 1.768 10.018 8.250 -0.000 0.000 0.261 85 G N 1.365 110.162 108.800 -0.004 0.000 2.730 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.686 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.686 85 G C -0.972 173.924 174.900 -0.008 0.000 1.343 85 G CA -0.892 44.205 45.100 -0.005 0.000 0.826 85 G HN 0.472 8.762 8.290 -0.000 0.000 0.582 86 K N 0.368 120.761 120.400 -0.011 0.000 2.144 86 K HA 0.602 4.922 4.320 0.000 0.000 0.270 86 K C 1.429 178.016 176.600 -0.020 0.000 1.005 86 K CA 0.093 56.370 56.287 -0.016 0.000 0.932 86 K CB 0.552 33.039 32.500 -0.020 0.000 1.021 86 K HN 1.191 9.441 8.250 -0.000 0.000 0.462 87 G N 2.039 110.824 108.800 -0.025 0.000 2.661 87 G HA2 -0.087 3.873 3.960 0.000 0.000 0.272 87 G HA3 -0.087 3.873 3.960 0.000 0.000 0.272 87 G C -0.581 174.298 174.900 -0.035 0.000 1.296 87 G CA -0.433 44.651 45.100 -0.026 0.000 0.998 87 G HN 0.819 9.109 8.290 -0.000 0.000 0.553 88 N N -1.897 116.784 118.700 -0.032 0.000 2.456 88 N HA 0.366 5.106 4.740 0.000 0.000 0.296 88 N C -0.408 175.058 175.510 -0.074 0.000 1.102 88 N CA -0.859 52.168 53.050 -0.039 0.000 0.924 88 N CB 2.233 40.711 38.487 -0.015 0.000 1.186 88 N HN 0.198 8.578 8.380 -0.000 0.000 0.492 89 V N 2.088 121.936 119.914 -0.110 0.000 2.485 89 V HA -0.040 4.080 4.120 0.000 0.000 0.287 89 V C 0.857 176.873 176.094 -0.130 0.000 1.022 89 V CA 1.011 63.184 62.300 -0.212 0.000 1.067 89 V CB 0.907 32.556 31.823 -0.290 0.000 0.967 89 V HN 0.825 9.015 8.190 -0.000 0.000 0.479 90 E N 3.573 123.699 120.200 -0.123 0.000 2.421 90 E HA 0.228 4.578 4.350 0.000 0.000 0.209 90 E C -0.630 176.067 176.600 0.162 0.000 0.871 90 E CA 0.144 56.579 56.400 0.058 0.000 1.064 90 E CB 0.829 30.627 29.700 0.163 0.000 1.075 90 E HN 0.802 9.162 8.360 -0.000 0.000 0.513 91 Y N -3.442 116.766 120.300 -0.153 0.000 2.573 91 Y HA 0.531 5.081 4.550 0.000 0.000 0.328 91 Y C -2.023 173.772 175.900 -0.176 0.000 1.170 91 Y CA -2.007 56.056 58.100 -0.061 0.000 1.078 91 Y CB 0.031 38.494 38.460 0.004 0.000 1.341 91 Y HN -0.233 8.047 8.280 -0.000 0.000 0.459 92 W N 3.107 124.410 121.300 0.005 0.000 2.469 92 W HA 0.737 5.397 4.660 0.000 0.000 0.320 92 W C -0.883 175.637 176.519 0.002 0.000 1.086 92 W CA -1.008 56.298 57.345 -0.065 0.000 1.211 92 W CB 1.901 31.346 29.460 -0.025 0.000 1.298 92 W HN 0.578 8.758 8.180 -0.000 0.000 0.525 93 V N 2.639 122.649 119.914 0.161 0.000 2.823 93 V HA 0.863 4.983 4.120 0.000 0.000 0.312 93 V C -0.985 175.192 176.094 0.139 0.000 1.072 93 V CA -1.176 61.212 62.300 0.147 0.000 0.937 93 V CB 1.939 33.824 31.823 0.104 0.000 1.013 93 V HN 0.598 8.788 8.190 -0.000 0.000 0.430 94 A N 6.020 128.905 122.820 0.109 0.000 2.277 94 A HA 0.719 5.039 4.320 0.000 0.000 0.318 94 A C -0.857 176.769 177.584 0.070 0.000 1.339 94 A CA -0.546 51.550 52.037 0.099 0.000 0.875 94 A CB 0.409 19.459 19.000 0.083 0.000 1.158 94 A HN 0.784 8.934 8.150 -0.000 0.000 0.514 95 L N 3.129 124.392 121.223 0.066 0.000 2.584 95 L HA 0.176 4.516 4.340 0.000 0.000 0.272 95 L C 0.218 177.111 176.870 0.038 0.000 1.195 95 L CA 0.858 55.727 54.840 0.048 0.000 0.920 95 L CB -0.366 41.719 42.059 0.044 0.000 1.173 95 L HN 0.666 8.896 8.230 -0.000 0.000 0.489 96 I N 1.946 122.534 120.570 0.030 0.000 2.646 96 I HA 0.733 4.903 4.170 0.000 0.000 0.299 96 I C -0.658 175.469 176.117 0.017 0.000 1.036 96 I CA -0.456 60.855 61.300 0.018 0.000 1.074 96 I CB 1.967 39.973 38.000 0.009 0.000 1.258 96 I HN 0.613 8.823 8.210 -0.000 0.000 0.430 97 Q N 3.246 123.053 119.800 0.012 0.000 2.528 97 Q HA 0.671 5.011 4.340 0.000 0.000 0.289 97 Q C -3.027 172.978 176.000 0.008 0.000 1.091 97 Q CA -2.333 53.477 55.803 0.011 0.000 0.797 97 Q CB 0.666 29.411 28.738 0.012 0.000 1.466 97 Q HN 0.416 8.686 8.270 -0.000 0.000 0.436 98 P HA 0.097 4.517 4.420 -0.000 0.000 0.264 98 P C 0.653 177.956 177.300 0.004 0.000 1.183 98 P CA 2.067 65.171 63.100 0.007 0.000 0.763 98 P CB 0.136 31.842 31.700 0.009 0.000 0.807 99 G N 1.899 110.700 108.800 0.002 0.000 2.279 99 G HA2 -0.202 3.758 3.960 0.000 0.000 0.223 99 G HA3 -0.202 3.758 3.960 0.000 0.000 0.223 99 G C 0.243 175.137 174.900 -0.009 0.000 1.015 99 G CA -0.416 44.684 45.100 -0.002 0.000 0.621 99 G HN 0.519 8.809 8.290 -0.000 0.000 0.506 100 K N 1.438 121.832 120.400 -0.011 0.000 2.453 100 K HA 0.313 4.633 4.320 0.000 0.000 0.280 100 K C 0.345 176.922 176.600 -0.038 0.000 1.045 100 K CA 0.205 56.479 56.287 -0.021 0.000 1.059 100 K CB 1.068 33.556 32.500 -0.020 0.000 0.901 100 K HN 0.613 8.863 8.250 -0.000 0.000 0.475 101 V N 6.890 126.777 119.914 -0.046 0.000 2.408 101 V HA 0.013 4.133 4.120 0.000 0.000 0.267 101 V C 1.087 177.118 176.094 -0.104 0.000 1.047 101 V CA -0.365 61.893 62.300 -0.068 0.000 0.937 101 V CB 0.448 32.240 31.823 -0.053 0.000 0.999 101 V HN 0.566 8.756 8.190 -0.000 0.000 0.472 102 L N 6.930 128.072 121.223 -0.135 0.000 2.084 102 L HA 0.288 4.628 4.340 0.000 0.000 0.202 102 L C 0.325 176.918 176.870 -0.460 0.000 1.074 102 L CA 1.406 56.074 54.840 -0.287 0.000 0.757 102 L CB -1.250 40.685 42.059 -0.206 0.000 0.918 102 L HN 0.629 8.859 8.230 -0.000 0.000 0.444 103 Y N -0.738 119.488 120.300 -0.123 0.000 2.499 103 Y HA 0.543 5.093 4.550 0.000 0.000 0.347 103 Y C 0.051 175.952 175.900 0.002 0.000 0.987 103 Y CA -0.943 57.136 58.100 -0.035 0.000 1.044 103 Y CB 1.726 40.174 38.460 -0.021 0.000 1.245 103 Y HN -0.010 8.270 8.280 -0.000 0.000 0.461 104 E N 2.675 123.098 120.200 0.371 0.000 2.317 104 E HA 0.584 4.934 4.350 0.000 0.000 0.270 104 E C -1.343 175.671 176.600 0.690 0.000 0.885 104 E CA -1.016 55.633 56.400 0.414 0.000 0.760 104 E CB 3.190 32.974 29.700 0.141 0.000 1.227 104 E HN 0.581 8.941 8.360 -0.000 0.000 0.434 105 M N 1.836 121.821 119.600 0.641 0.000 2.572 105 M HA 0.299 4.779 4.480 0.000 0.000 0.299 105 M C -1.103 175.477 176.300 0.468 0.000 1.205 105 M CA -0.246 55.385 55.300 0.552 0.000 0.876 105 M CB 2.083 34.856 32.600 0.287 0.000 1.728 105 M HN 0.576 8.866 8.290 -0.000 0.000 0.458 106 D N 1.378 122.040 120.400 0.436 0.000 3.013 106 D HA 0.305 4.945 4.640 0.000 0.000 0.235 106 D C 0.837 177.235 176.300 0.164 0.000 1.540 106 D CA 0.710 54.911 54.000 0.335 0.000 1.303 106 D CB 0.299 41.419 40.800 0.534 0.000 0.980 106 D HN 0.769 9.139 8.370 -0.000 0.000 0.250 107 G N 0.851 109.738 108.800 0.144 0.000 3.353 107 G HA2 0.440 4.400 3.960 0.000 0.000 0.247 107 G HA3 0.440 4.400 3.960 0.000 0.000 0.247 107 G C -0.568 174.393 174.900 0.100 0.000 1.025 107 G CA 0.093 45.251 45.100 0.098 0.000 1.863 107 G HN 0.138 8.428 8.290 -0.000 0.000 0.635 108 V N 0.218 120.222 119.914 0.150 0.000 3.012 108 V HA 0.327 4.447 4.120 0.000 0.000 0.307 108 V C -2.398 173.861 176.094 0.276 0.000 1.166 108 V CA -1.681 60.719 62.300 0.167 0.000 0.974 108 V CB 3.106 35.010 31.823 0.134 0.000 1.040 108 V HN 0.108 8.298 8.190 -0.000 0.000 0.428 109 P HA 0.124 4.544 4.420 -0.000 0.000 0.261 109 P C 0.953 178.304 177.300 0.086 0.000 1.203 109 P CA 0.376 63.566 63.100 0.150 0.000 0.767 109 P CB 0.476 32.211 31.700 0.057 0.000 0.785 110 E N 2.281 122.538 120.200 0.095 0.000 2.340 110 E HA -0.393 3.957 4.350 0.000 0.000 0.246 110 E C 1.539 177.911 176.600 -0.380 0.000 1.077 110 E CA 2.253 58.406 56.400 -0.413 0.000 1.060 110 E CB -0.255 29.333 29.700 -0.187 0.000 0.935 110 E HN 0.524 8.884 8.360 -0.000 0.000 0.495 111 E N 0.532 120.603 120.200 -0.215 0.000 2.095 111 E HA -0.231 4.119 4.350 0.000 0.000 0.212 111 E C 2.050 178.541 176.600 -0.181 0.000 1.044 111 E CA 1.622 57.905 56.400 -0.194 0.000 0.857 111 E CB -0.664 28.970 29.700 -0.110 0.000 0.764 111 E HN 0.233 8.593 8.360 -0.000 0.000 0.462 112 L N 0.117 121.268 121.223 -0.121 0.000 2.017 112 L HA -0.057 4.283 4.340 0.000 0.000 0.208 112 L C 2.259 179.044 176.870 -0.142 0.000 1.073 112 L CA 2.476 57.257 54.840 -0.097 0.000 0.745 112 L CB -1.232 40.799 42.059 -0.047 0.000 0.894 112 L HN 0.204 8.434 8.230 -0.000 0.000 0.432 113 A N -0.577 122.137 122.820 -0.176 0.000 1.917 113 A HA -0.262 4.058 4.320 0.000 0.000 0.219 113 A C 2.469 179.938 177.584 -0.192 0.000 1.182 113 A CA 1.939 53.803 52.037 -0.288 0.000 0.633 113 A CB -0.631 18.236 19.000 -0.221 0.000 0.819 113 A HN 0.494 8.644 8.150 -0.000 0.000 0.448 114 R N -0.969 119.427 120.500 -0.172 0.000 2.091 114 R HA -0.131 4.209 4.340 0.000 0.000 0.238 114 R C 2.205 178.494 176.300 -0.018 0.000 1.136 114 R CA 1.449 57.414 56.100 -0.225 0.000 0.959 114 R CB -0.213 29.686 30.300 -0.668 0.000 0.856 114 R HN 0.549 8.819 8.270 -0.000 0.000 0.437 115 E N 0.190 120.342 120.200 -0.081 0.000 2.028 115 E HA -0.086 4.264 4.350 0.000 0.000 0.190 115 E C 1.943 178.542 176.600 -0.001 0.000 0.984 115 E CA 1.105 57.484 56.400 -0.036 0.000 0.800 115 E CB -0.130 29.536 29.700 -0.058 0.000 0.758 115 E HN 0.275 8.635 8.360 -0.000 0.000 0.448 116 A N 0.943 123.727 122.820 -0.059 0.000 1.917 116 A HA -0.206 4.114 4.320 0.000 0.000 0.219 116 A C 2.049 179.671 177.584 0.062 0.000 1.182 116 A CA 1.480 53.481 52.037 -0.060 0.000 0.633 116 A CB -0.808 18.093 19.000 -0.164 0.000 0.819 116 A HN 0.171 8.321 8.150 -0.000 0.000 0.448 117 F N 0.084 120.080 119.950 0.076 0.000 2.113 117 F HA -0.093 4.434 4.527 0.000 0.000 0.297 117 F C 2.212 178.042 175.800 0.050 0.000 1.103 117 F CA 1.264 59.307 58.000 0.071 0.000 1.248 117 F CB -0.946 38.173 39.000 0.199 0.000 0.999 117 F HN 0.312 8.612 8.300 -0.000 0.000 0.475 118 K N 0.538 121.093 120.400 0.257 0.000 2.173 118 K HA -0.211 4.109 4.320 0.000 0.000 0.207 118 K C 1.963 178.615 176.600 0.086 0.000 1.046 118 K CA 1.476 57.845 56.287 0.137 0.000 0.929 118 K CB -0.329 32.215 32.500 0.072 0.000 0.720 118 K HN 0.311 8.561 8.250 -0.000 0.000 0.453 119 L N -0.180 121.087 121.223 0.073 0.000 2.162 119 L HA 0.002 4.342 4.340 0.000 0.000 0.205 119 L C 2.536 179.420 176.870 0.023 0.000 1.086 119 L CA 0.807 55.669 54.840 0.035 0.000 0.778 119 L CB -0.382 41.687 42.059 0.018 0.000 0.928 119 L HN 0.271 8.501 8.230 -0.000 0.000 0.446 120 A N 0.011 122.845 122.820 0.023 0.000 2.121 120 A HA -0.040 4.280 4.320 0.000 0.000 0.218 120 A C 2.391 179.964 177.584 -0.019 0.000 1.154 120 A CA 1.326 53.339 52.037 -0.040 0.000 0.679 120 A CB -0.417 18.492 19.000 -0.151 0.000 0.795 120 A HN 0.382 8.532 8.150 -0.000 0.000 0.458 121 A N -0.500 122.334 122.820 0.023 0.000 2.066 121 A HA 0.331 4.651 4.320 0.000 0.000 0.218 121 A C 2.199 179.801 177.584 0.029 0.000 1.157 121 A CA 1.421 53.478 52.037 0.032 0.000 0.670 121 A CB -0.497 18.537 19.000 0.056 0.000 0.804 121 A HN 0.921 9.071 8.150 -0.000 0.000 0.453 122 A N -0.620 122.214 122.820 0.023 0.000 2.178 122 A HA 0.102 4.422 4.320 0.000 0.000 0.211 122 A C 1.679 179.273 177.584 0.016 0.000 1.157 122 A CA 0.708 52.756 52.037 0.019 0.000 0.780 122 A CB -0.045 18.965 19.000 0.016 0.000 0.828 122 A HN 0.259 8.409 8.150 -0.000 0.000 0.476 123 K N -0.099 120.310 120.400 0.015 0.000 2.426 123 K HA 0.260 4.580 4.320 0.000 0.000 0.193 123 K C 0.117 176.734 176.600 0.028 0.000 1.028 123 K CA 0.195 56.492 56.287 0.016 0.000 1.047 123 K CB -0.147 32.360 32.500 0.011 0.000 0.821 123 K HN 0.412 8.662 8.250 -0.000 0.000 0.513 124 L N 3.406 124.651 121.223 0.035 0.000 2.307 124 L HA 0.203 4.543 4.340 0.000 0.000 0.282 124 L C -1.249 175.644 176.870 0.039 0.000 1.051 124 L CA -1.441 53.429 54.840 0.050 0.000 0.804 124 L CB 1.487 43.587 42.059 0.067 0.000 1.197 124 L HN -0.142 8.088 8.230 -0.000 0.000 0.431 125 P HA 0.086 4.506 4.420 -0.000 0.000 0.249 125 P C -0.350 176.968 177.300 0.030 0.000 1.229 125 P CA 0.358 63.476 63.100 0.030 0.000 0.788 125 P CB 0.121 31.840 31.700 0.031 0.000 1.072 126 I N -4.478 116.112 120.570 0.035 0.000 2.689 126 I HA 0.521 4.691 4.170 0.000 0.000 0.299 126 I C -0.284 175.850 176.117 0.030 0.000 1.059 126 I CA -1.680 59.638 61.300 0.030 0.000 1.055 126 I CB 2.008 40.026 38.000 0.030 0.000 1.243 126 I HN -0.405 7.805 8.210 -0.000 0.000 0.425 127 K N 2.831 123.246 120.400 0.026 0.000 2.382 127 K HA 0.457 4.777 4.320 0.000 0.000 0.275 127 K C -0.161 176.455 176.600 0.026 0.000 1.009 127 K CA 0.217 56.519 56.287 0.026 0.000 0.970 127 K CB 0.675 33.189 32.500 0.023 0.000 0.934 127 K HN 0.959 9.209 8.250 -0.000 0.000 0.479 128 T N -1.526 113.046 114.554 0.029 0.000 2.838 128 T HA 0.511 4.861 4.350 0.000 0.000 0.292 128 T C -0.484 174.238 174.700 0.037 0.000 1.113 128 T CA -0.854 61.261 62.100 0.024 0.000 1.008 128 T CB 2.059 70.938 68.868 0.019 0.000 1.259 128 T HN 0.452 8.692 8.240 -0.000 0.000 0.520 129 T N -0.094 114.479 114.554 0.031 0.000 2.889 129 T HA 0.564 4.914 4.350 0.000 0.000 0.315 129 T C -1.876 172.878 174.700 0.089 0.000 1.291 129 T CA -0.716 61.430 62.100 0.077 0.000 1.028 129 T CB 1.265 70.174 68.868 0.069 0.000 1.235 129 T HN 0.604 8.844 8.240 -0.000 0.000 0.491 130 F N 3.986 123.953 119.950 0.028 0.000 2.389 130 F HA 0.654 5.181 4.527 0.000 0.000 0.337 130 F C -0.163 175.684 175.800 0.078 0.000 1.112 130 F CA 0.147 58.187 58.000 0.067 0.000 1.192 130 F CB 0.911 39.969 39.000 0.097 0.000 1.185 130 F HN 0.430 8.730 8.300 -0.000 0.000 0.552 131 V N 1.251 121.068 119.914 -0.161 0.000 2.851 131 V HA 0.590 4.710 4.120 0.000 0.000 0.307 131 V C -0.636 175.529 176.094 0.117 0.000 1.129 131 V CA -0.630 61.697 62.300 0.044 0.000 0.932 131 V CB 1.029 32.836 31.823 -0.027 0.000 1.024 131 V HN 0.768 8.958 8.190 -0.000 0.000 0.426 132 T N 2.209 116.912 114.554 0.249 0.000 2.952 132 T HA 0.390 4.740 4.350 0.000 0.000 0.286 132 T C 0.913 175.705 174.700 0.154 0.000 1.024 132 T CA -0.126 62.166 62.100 0.320 0.000 1.029 132 T CB 2.069 71.147 68.868 0.351 0.000 1.094 132 T HN 0.971 9.211 8.240 -0.000 0.000 0.515 133 K N 0.996 121.458 120.400 0.103 0.000 2.015 133 K HA -0.156 4.164 4.320 0.000 0.000 0.220 133 K C -0.084 176.521 176.600 0.008 0.000 1.055 133 K CA 1.839 58.130 56.287 0.006 0.000 0.951 133 K CB -0.256 32.217 32.500 -0.046 0.000 0.725 133 K HN 0.763 9.013 8.250 -0.000 0.000 0.449 134 T N -1.521 113.047 114.554 0.023 0.000 0.571 134 T HA -0.083 4.267 4.350 0.000 0.000 0.771 134 T C 0.437 175.133 174.700 -0.007 0.000 0.992 134 T CA 0.177 62.285 62.100 0.014 0.000 4.060 134 T CB -0.372 68.503 68.868 0.012 0.000 2.294 134 T HN 0.070 8.310 8.240 -0.000 0.000 0.396 135 V N 3.804 123.716 119.914 -0.003 0.000 2.453 135 V HA 0.132 4.252 4.120 0.000 0.000 0.247 135 V C 1.194 177.277 176.094 -0.018 0.000 1.048 135 V CA 2.052 64.344 62.300 -0.012 0.000 1.049 135 V CB -0.165 31.655 31.823 -0.005 0.000 0.672 135 V HN 0.822 9.012 8.190 -0.000 0.000 0.457 136 M N 0.000 119.593 119.600 -0.012 0.000 2.572 136 M HA 0.000 4.480 4.480 0.000 0.000 0.227 136 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 136 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 136 M HN 0.000 8.290 8.290 -0.000 0.000 0.411