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 2wrr_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D C 0.000 176.300 176.300 -0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 L N 0.661 121.883 121.223 -0.001 0.000 2.464 6 L HA 0.623 4.963 4.340 0.000 0.000 0.264 6 L C 1.530 178.400 176.870 -0.000 0.000 1.199 6 L CA -0.744 54.096 54.840 -0.000 0.000 0.818 6 L CB 0.647 42.706 42.059 -0.000 0.000 1.102 6 L HN 0.412 8.642 8.230 -0.000 0.000 0.473 7 R N 2.151 122.650 120.500 -0.000 0.000 2.082 7 R HA 0.063 4.403 4.340 0.000 0.000 0.228 7 R C -1.445 174.855 176.300 -0.000 0.000 1.140 7 R CA 1.133 57.233 56.100 -0.000 0.000 0.920 7 R CB -1.663 28.637 30.300 -0.000 0.000 0.828 7 R HN 0.765 9.035 8.270 -0.000 0.000 0.430 8 P HA 0.144 4.564 4.420 -0.000 0.000 0.260 8 P C -1.349 175.951 177.300 -0.000 0.000 1.651 8 P CA 0.417 63.517 63.100 -0.000 0.000 1.139 8 P CB 0.547 32.247 31.700 -0.000 0.000 1.756 9 N N 3.643 122.342 118.700 -0.000 0.000 2.247 9 N HA 0.003 4.743 4.740 0.000 0.000 0.317 9 N C -0.960 174.550 175.510 -0.000 0.000 0.873 9 N CA 0.010 53.060 53.050 -0.000 0.000 0.629 9 N CB -0.877 37.610 38.487 -0.000 0.000 2.199 9 N HN -0.047 8.333 8.380 -0.000 0.000 0.945 10 P HA -0.049 4.371 4.420 -0.000 0.000 0.219 10 P C 0.630 177.929 177.300 -0.001 0.000 1.159 10 P CA 2.142 65.242 63.100 -0.001 0.000 0.944 10 P CB -1.014 30.686 31.700 -0.001 0.000 0.792 11 G N 0.728 109.528 108.800 -0.000 0.000 3.556 11 G HA2 0.002 3.962 3.960 0.000 0.000 0.507 11 G HA3 0.002 3.962 3.960 0.000 0.000 0.507 11 G C 0.319 175.218 174.900 -0.001 0.000 0.819 11 G CA -0.087 45.013 45.100 -0.000 0.000 1.238 11 G HN 0.634 8.924 8.290 -0.000 0.000 0.566 12 A N 2.625 125.445 122.820 -0.000 0.000 2.632 12 A HA 0.259 4.579 4.320 0.000 0.000 0.229 12 A C 1.158 178.741 177.584 -0.001 0.000 1.047 12 A CA 1.430 53.467 52.037 -0.001 0.000 0.754 12 A CB 0.088 19.088 19.000 -0.001 0.000 0.969 12 A HN 1.414 9.564 8.150 -0.000 0.000 0.509 13 N N -0.066 118.633 118.700 -0.001 0.000 2.267 13 N HA 0.057 4.797 4.740 0.000 0.000 0.269 13 N C 0.646 176.156 175.510 -0.001 0.000 1.287 13 N CA 0.458 53.508 53.050 -0.001 0.000 0.916 13 N CB 0.061 38.548 38.487 -0.001 0.000 1.052 13 N HN 0.580 8.960 8.380 -0.000 0.000 0.496 14 K N 0.345 120.744 120.400 -0.001 0.000 2.665 14 K HA 0.139 4.459 4.320 0.000 0.000 0.214 14 K C -0.189 176.411 176.600 -0.001 0.000 1.032 14 K CA 0.345 56.632 56.287 -0.001 0.000 1.198 14 K CB 0.062 32.561 32.500 -0.001 0.000 0.941 14 K HN 0.287 8.537 8.250 -0.000 0.000 0.491 15 R N 0.384 120.883 120.500 -0.001 0.000 2.487 15 R HA -0.015 4.325 4.340 0.000 0.000 0.159 15 R C 0.518 176.817 176.300 -0.001 0.000 1.227 15 R CA -0.023 56.076 56.100 -0.001 0.000 0.887 15 R CB -0.124 30.176 30.300 -0.001 0.000 1.348 15 R HN 0.114 8.384 8.270 -0.000 0.000 0.623 16 R N 0.807 121.306 120.500 -0.001 0.000 2.066 16 R HA 0.177 4.517 4.340 0.000 0.000 0.224 16 R C 0.335 176.635 176.300 -0.001 0.000 1.122 16 R CA 1.247 57.347 56.100 -0.001 0.000 0.974 16 R CB -0.145 30.155 30.300 -0.001 0.000 0.871 16 R HN 0.195 8.465 8.270 -0.000 0.000 0.435 17 K N 0.290 120.690 120.400 -0.001 0.000 3.257 17 K HA -0.189 4.131 4.320 0.000 0.000 0.270 17 K C 0.194 176.794 176.600 -0.000 0.000 0.984 17 K CA 0.378 56.664 56.287 -0.001 0.000 0.739 17 K CB -0.409 32.090 32.500 -0.001 0.000 1.351 17 K HN 0.282 8.532 8.250 -0.000 0.000 0.463 18 R N 0.240 120.741 120.500 0.000 0.000 2.280 18 R HA -0.024 4.316 4.340 0.000 0.000 0.207 18 R C 0.251 176.552 176.300 0.001 0.000 1.043 18 R CA 0.978 57.079 56.100 0.001 0.000 1.006 18 R CB 0.053 30.354 30.300 0.001 0.000 0.885 18 R HN 0.272 8.542 8.270 -0.000 0.000 0.467 19 V N 1.363 121.277 119.914 0.000 0.000 2.620 19 V HA -0.081 4.039 4.120 0.000 0.000 0.250 19 V C 1.903 177.997 176.094 0.001 0.000 0.990 19 V CA 0.414 62.714 62.300 -0.000 0.000 1.196 19 V CB -0.809 31.013 31.823 -0.003 0.000 1.075 19 V HN 0.258 8.448 8.190 -0.000 0.000 0.473 20 G N 3.844 112.646 108.800 0.003 0.000 2.808 20 G HA2 -0.052 3.908 3.960 0.000 0.000 0.211 20 G HA3 -0.052 3.908 3.960 0.000 0.000 0.211 20 G C 0.697 175.601 174.900 0.006 0.000 1.364 20 G CA 0.670 45.774 45.100 0.006 0.000 0.824 20 G HN 0.738 9.028 8.290 -0.000 0.000 0.630 21 R N -1.187 119.317 120.500 0.007 0.000 5.208 21 R HA 0.220 4.560 4.340 0.000 0.000 0.288 21 R C -1.221 175.086 176.300 0.010 0.000 0.911 21 R CA 0.160 56.263 56.100 0.006 0.000 1.439 21 R CB -0.164 30.143 30.300 0.012 0.000 1.266 21 R HN 0.677 8.947 8.270 -0.000 0.000 0.620 22 G N 3.967 112.771 108.800 0.006 0.000 2.370 22 G HA2 0.585 4.545 3.960 0.000 0.000 0.317 22 G HA3 0.585 4.545 3.960 0.000 0.000 0.317 22 G C -2.323 172.584 174.900 0.011 0.000 1.162 22 G CA -1.219 43.887 45.100 0.010 0.000 0.922 22 G HN 0.354 8.644 8.290 -0.000 0.000 0.454 23 P HA 0.256 4.676 4.420 -0.000 0.000 0.305 23 P C 0.389 177.705 177.300 0.027 0.000 1.600 23 P CA -0.146 62.967 63.100 0.023 0.000 1.319 23 P CB 1.378 33.096 31.700 0.030 0.000 1.608 24 G N 0.099 108.914 108.800 0.024 0.000 3.565 24 G HA2 0.507 4.467 3.960 0.000 0.000 0.346 24 G HA3 0.507 4.467 3.960 0.000 0.000 0.346 24 G C -0.041 174.874 174.900 0.025 0.000 1.363 24 G CA -0.210 44.904 45.100 0.024 0.000 1.134 24 G HN 0.232 8.522 8.290 -0.000 0.000 0.471 25 S N 0.245 115.964 115.700 0.032 0.000 4.006 25 S HA 0.697 5.167 4.470 0.000 0.000 0.292 25 S C 1.116 175.740 174.600 0.040 0.000 1.069 25 S CA 0.420 58.641 58.200 0.035 0.000 1.237 25 S CB 0.742 63.967 63.200 0.042 0.000 1.706 25 S HN 0.813 9.123 8.310 -0.000 0.000 0.569 26 G N -0.441 108.390 108.800 0.052 0.000 2.798 26 G HA2 0.418 4.378 3.960 0.000 0.000 0.200 26 G HA3 0.418 4.378 3.960 0.000 0.000 0.200 26 G C 0.270 175.233 174.900 0.104 0.000 1.092 26 G CA 0.091 45.213 45.100 0.036 0.000 0.800 26 G HN 0.752 9.042 8.290 -0.000 0.000 0.566 27 H N -2.487 116.583 119.070 -0.000 0.000 2.931 27 H HA 0.479 5.035 4.556 -0.000 0.000 0.331 27 H C 0.843 176.170 175.328 -0.002 0.000 1.273 27 H CA -0.451 55.596 56.048 -0.002 0.000 1.171 27 H CB 2.204 31.965 29.762 -0.002 0.000 1.898 27 H HN 0.424 8.704 8.280 -0.000 0.000 0.562 28 G N 1.181 109.901 108.800 -0.134 0.000 4.045 28 G HA2 -0.222 3.738 3.960 0.000 0.000 0.261 28 G HA3 -0.222 3.738 3.960 0.000 0.000 0.261 28 G C -0.942 173.887 174.900 -0.118 0.000 1.772 28 G CA -0.032 44.981 45.100 -0.145 0.000 1.264 28 G HN 0.482 8.772 8.290 -0.000 0.000 0.609 29 K N 1.065 121.444 120.400 -0.036 0.000 2.378 29 K HA 0.830 5.150 4.320 0.000 0.000 0.252 29 K C -0.570 176.045 176.600 0.025 0.000 0.931 29 K CA 0.017 56.295 56.287 -0.015 0.000 0.794 29 K CB 2.220 34.712 32.500 -0.014 0.000 1.181 29 K HN 0.670 8.920 8.250 -0.000 0.000 0.425 30 T N 0.252 114.829 114.554 0.039 0.000 2.802 30 T HA 0.619 4.969 4.350 0.000 0.000 0.311 30 T C -0.180 174.545 174.700 0.042 0.000 1.405 30 T CA -0.198 61.931 62.100 0.049 0.000 1.016 30 T CB 1.604 70.518 68.868 0.076 0.000 1.352 30 T HN 0.603 8.843 8.240 -0.000 0.000 0.498 31 A N 1.305 124.146 122.820 0.035 0.000 5.065 31 A HA -0.285 4.035 4.320 0.000 0.000 0.353 31 A C 1.467 179.069 177.584 0.029 0.000 1.666 31 A CA 2.839 54.894 52.037 0.029 0.000 0.694 31 A CB -2.730 16.286 19.000 0.026 0.000 1.495 31 A HN 1.988 10.138 8.150 -0.000 0.000 0.410 32 T N -1.779 112.793 114.554 0.031 0.000 4.096 32 T HA 0.407 4.757 4.350 0.000 0.000 0.241 32 T C 0.428 175.155 174.700 0.045 0.000 0.869 32 T CA 0.879 62.999 62.100 0.033 0.000 0.909 32 T CB -0.617 68.270 68.868 0.032 0.000 1.260 32 T HN 0.964 9.204 8.240 -0.000 0.000 0.692 33 R N 1.664 122.190 120.500 0.044 0.000 2.782 33 R HA -0.079 4.261 4.340 0.000 0.000 0.185 33 R C 1.121 177.470 176.300 0.081 0.000 0.703 33 R CA 0.522 56.656 56.100 0.055 0.000 0.719 33 R CB -1.724 28.608 30.300 0.053 0.000 1.840 33 R HN 0.834 9.104 8.270 -0.000 0.000 0.484 34 G N 2.816 111.648 108.800 0.054 0.000 2.930 34 G HA2 -0.085 3.875 3.960 0.000 0.000 0.322 34 G HA3 -0.085 3.875 3.960 0.000 0.000 0.322 34 G C 0.227 175.167 174.900 0.067 0.000 0.250 34 G CA 0.966 46.081 45.100 0.025 0.000 1.215 34 G HN 0.856 9.146 8.290 -0.000 0.000 0.231 35 H N 0.421 119.493 119.070 0.005 0.000 4.696 35 H HA -0.091 4.465 4.556 -0.000 0.000 0.182 35 H C 0.736 176.068 175.328 0.006 0.000 1.437 35 H CA 0.234 56.284 56.048 0.004 0.000 0.956 35 H CB -0.655 29.110 29.762 0.004 0.000 1.672 35 H HN 0.691 8.971 8.280 -0.000 0.000 0.444 36 K N 1.487 122.008 120.400 0.201 0.000 2.561 36 K HA 0.310 4.630 4.320 0.000 0.000 0.280 36 K C 0.776 177.413 176.600 0.063 0.000 0.975 36 K CA 1.025 57.366 56.287 0.091 0.000 1.024 36 K CB 0.350 32.877 32.500 0.044 0.000 0.883 36 K HN 0.678 8.928 8.250 -0.000 0.000 0.496 37 G N 1.402 110.229 108.800 0.044 0.000 4.162 37 G HA2 -0.041 3.919 3.960 0.000 0.000 0.252 37 G HA3 -0.041 3.919 3.960 0.000 0.000 0.252 37 G C 0.276 175.190 174.900 0.023 0.000 1.064 37 G CA -0.186 44.934 45.100 0.033 0.000 0.850 37 G HN 0.757 9.047 8.290 -0.000 0.000 0.454 38 Q N -0.423 119.390 119.800 0.022 0.000 3.078 38 Q HA 0.683 5.023 4.340 0.000 0.000 0.209 38 Q C -0.751 175.255 176.000 0.011 0.000 1.169 38 Q CA -0.469 55.343 55.803 0.015 0.000 0.335 38 Q CB 0.726 29.473 28.738 0.015 0.000 5.772 38 Q HN -0.125 8.145 8.270 -0.000 0.000 0.311 39 K N -0.511 119.894 120.400 0.008 0.000 2.707 39 K HA 0.346 4.666 4.320 0.000 0.000 0.283 39 K C -1.562 175.039 176.600 0.001 0.000 1.105 39 K CA -0.049 56.241 56.287 0.004 0.000 1.018 39 K CB 1.205 33.707 32.500 0.003 0.000 1.315 39 K HN 0.653 8.903 8.250 -0.000 0.000 0.495 40 S N 2.059 117.758 115.700 -0.001 0.000 4.687 40 S HA 0.027 4.497 4.470 0.000 0.000 0.039 40 S C -0.969 173.627 174.600 -0.007 0.000 0.861 40 S CA -0.387 57.811 58.200 -0.004 0.000 0.899 40 S CB 0.014 63.212 63.200 -0.004 0.000 0.359 40 S HN 0.451 8.761 8.310 -0.000 0.000 0.802 41 R N 1.630 122.126 120.500 -0.005 0.000 2.639 41 R HA 0.505 4.845 4.340 0.000 0.000 0.273 41 R C 0.270 176.567 176.300 -0.004 0.000 1.732 41 R CA -0.072 56.022 56.100 -0.010 0.000 1.586 41 R CB -0.310 29.990 30.300 -0.001 0.000 1.263 41 R HN 0.290 8.560 8.270 -0.000 0.000 0.615 42 S N -1.735 113.961 115.700 -0.007 0.000 2.820 42 S HA 0.310 4.779 4.470 0.000 0.000 0.265 42 S C 0.813 175.410 174.600 -0.006 0.000 1.043 42 S CA 0.041 58.238 58.200 -0.004 0.000 1.245 42 S CB 1.402 64.600 63.200 -0.003 0.000 1.187 42 S HN 0.606 8.916 8.310 -0.000 0.000 0.673 43 G N 0.190 108.984 108.800 -0.010 0.000 2.610 43 G HA2 0.482 4.442 3.960 0.000 0.000 0.136 43 G HA3 0.482 4.442 3.960 0.000 0.000 0.136 43 G C 0.225 175.120 174.900 -0.008 0.000 1.070 43 G CA -0.223 44.871 45.100 -0.009 0.000 0.812 43 G HN 1.686 9.976 8.290 -0.000 0.000 0.495 44 G N -1.071 107.722 108.800 -0.011 0.000 2.326 44 G HA2 0.550 4.510 3.960 0.000 0.000 0.413 44 G HA3 0.550 4.510 3.960 0.000 0.000 0.413 44 G C -1.228 173.669 174.900 -0.004 0.000 1.444 44 G CA -0.177 44.920 45.100 -0.005 0.000 1.002 44 G HN 1.399 9.689 8.290 -0.000 0.000 0.649 45 L N -0.664 120.562 121.223 0.005 0.000 3.170 45 L HA 0.358 4.698 4.340 0.000 0.000 0.286 45 L C 0.817 177.707 176.870 0.034 0.000 1.006 45 L CA -0.809 54.037 54.840 0.010 0.000 0.993 45 L CB 1.628 43.690 42.059 0.005 0.000 1.549 45 L HN 0.794 9.024 8.230 -0.000 0.000 0.387 46 K N 0.345 120.770 120.400 0.041 0.000 1.993 46 K HA -0.036 4.284 4.320 0.000 0.000 0.222 46 K C 0.464 177.169 176.600 0.175 0.000 1.021 46 K CA 2.091 58.437 56.287 0.098 0.000 1.023 46 K CB -0.041 32.493 32.500 0.055 0.000 0.799 46 K HN 0.583 8.833 8.250 -0.000 0.000 0.444 47 D N -2.039 118.468 120.400 0.178 0.000 3.040 47 D HA 0.162 4.802 4.640 0.000 0.000 0.221 47 D C -1.655 174.682 176.300 0.061 0.000 1.515 47 D CA 0.164 54.242 54.000 0.131 0.000 1.379 47 D CB -0.787 40.104 40.800 0.152 0.000 0.992 47 D HN 0.276 8.646 8.370 -0.000 0.000 0.234 48 P HA 0.305 4.725 4.420 -0.000 0.000 0.249 48 P C 0.590 177.918 177.300 0.047 0.000 1.583 48 P CA 0.069 63.213 63.100 0.074 0.000 0.988 48 P CB 0.702 32.433 31.700 0.052 0.000 1.530 49 R N 1.711 122.216 120.500 0.008 0.000 2.457 49 R HA -0.174 4.166 4.340 0.000 0.000 0.198 49 R C 2.341 178.613 176.300 -0.047 0.000 0.965 49 R CA 2.231 58.307 56.100 -0.040 0.000 0.807 49 R CB -0.632 29.611 30.300 -0.095 0.000 0.716 49 R HN 0.293 8.563 8.270 -0.000 0.000 0.455 50 R N -0.029 120.385 120.500 -0.143 0.000 2.193 50 R HA 0.063 4.403 4.340 0.000 0.000 0.213 50 R C 0.608 176.924 176.300 0.026 0.000 1.055 50 R CA 0.485 56.497 56.100 -0.146 0.000 0.995 50 R CB -0.139 29.946 30.300 -0.358 0.000 0.893 50 R HN 0.023 8.293 8.270 -0.000 0.000 0.459 51 F N 1.911 121.860 119.950 -0.002 0.000 2.181 51 F HA 0.245 4.772 4.527 0.000 0.000 0.285 51 F C 1.101 176.900 175.800 -0.001 0.000 1.134 51 F CA -1.412 56.587 58.000 -0.002 0.000 1.139 51 F CB -0.345 38.653 39.000 -0.003 0.000 1.614 51 F HN -0.088 8.212 8.300 -0.000 0.000 0.519 52 E N -0.231 120.093 120.200 0.207 0.000 9.032 52 E HA -0.007 4.343 4.350 0.000 0.000 0.403 52 E C 0.810 177.430 176.600 0.033 0.000 1.395 52 E CA 1.614 58.036 56.400 0.036 0.000 2.413 52 E CB -0.568 29.134 29.700 0.003 0.000 1.075 52 E HN 0.826 9.186 8.360 -0.000 0.000 0.401 53 G N -1.011 107.788 108.800 -0.002 0.000 2.909 53 G HA2 0.127 4.087 3.960 0.000 0.000 0.198 53 G HA3 0.127 4.087 3.960 0.000 0.000 0.198 53 G C 1.130 176.020 174.900 -0.017 0.000 1.124 53 G CA 0.666 45.766 45.100 -0.000 0.000 0.796 53 G HN 1.735 10.025 8.290 -0.000 0.000 0.489 54 G N 0.113 108.899 108.800 -0.023 0.000 2.253 54 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 54 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 54 G C 0.637 175.527 174.900 -0.015 0.000 0.997 54 G CA 1.019 46.098 45.100 -0.036 0.000 0.640 54 G HN 1.605 9.895 8.290 -0.000 0.000 0.496 55 R N 1.247 121.746 120.500 -0.002 0.000 2.827 55 R HA 0.405 4.745 4.340 0.000 0.000 0.269 55 R C 0.043 176.350 176.300 0.013 0.000 1.048 55 R CA 0.526 56.629 56.100 0.006 0.000 1.173 55 R CB -0.166 30.141 30.300 0.011 0.000 1.070 55 R HN 0.211 8.481 8.270 -0.000 0.000 0.498 56 S N 2.103 117.812 115.700 0.013 0.000 2.671 56 S HA -0.035 4.435 4.470 0.000 0.000 0.331 56 S C 0.928 175.545 174.600 0.029 0.000 1.182 56 S CA 0.632 58.844 58.200 0.019 0.000 1.276 56 S CB -0.707 62.502 63.200 0.015 0.000 1.360 56 S HN 0.778 9.088 8.310 -0.000 0.000 0.563 57 T N 3.247 117.827 114.554 0.044 0.000 3.100 57 T HA -0.295 4.055 4.350 0.000 0.000 0.094 57 T C 0.886 175.615 174.700 0.048 0.000 1.784 57 T CA 2.045 64.184 62.100 0.065 0.000 0.801 57 T CB -1.048 67.874 68.868 0.090 0.000 0.809 57 T HN 0.532 8.772 8.240 -0.000 0.000 0.351 58 T N 0.813 115.394 114.554 0.045 0.000 3.488 58 T HA 0.381 4.731 4.350 0.000 0.000 0.312 58 T C 0.898 175.612 174.700 0.024 0.000 0.931 58 T CA 0.186 62.304 62.100 0.030 0.000 0.982 58 T CB -0.101 68.783 68.868 0.027 0.000 1.198 58 T HN 0.650 8.890 8.240 -0.000 0.000 0.545 59 L N 0.651 121.893 121.223 0.030 0.000 2.611 59 L HA 0.403 4.743 4.340 0.000 0.000 0.229 59 L C 1.732 178.614 176.870 0.020 0.000 1.137 59 L CA 0.111 54.966 54.840 0.025 0.000 0.901 59 L CB -0.421 41.660 42.059 0.036 0.000 1.098 59 L HN 0.209 8.439 8.230 -0.000 0.000 0.456 60 M N 0.595 120.206 119.600 0.018 0.000 2.426 60 M HA -0.144 4.336 4.480 0.000 0.000 0.261 60 M C 0.674 176.980 176.300 0.011 0.000 1.068 60 M CA 1.000 56.309 55.300 0.014 0.000 1.066 60 M CB -0.732 31.876 32.600 0.013 0.000 1.399 60 M HN 0.393 8.683 8.290 -0.000 0.000 0.449 61 R N 1.992 122.498 120.500 0.010 0.000 2.784 61 R HA 0.389 4.729 4.340 0.000 0.000 0.266 61 R C -0.320 175.984 176.300 0.006 0.000 1.044 61 R CA 0.096 56.200 56.100 0.007 0.000 1.151 61 R CB -0.085 30.218 30.300 0.005 0.000 1.037 61 R HN 0.220 8.490 8.270 -0.000 0.000 0.478 62 L N -0.394 120.832 121.223 0.004 0.000 2.334 62 L HA 0.544 4.884 4.340 0.000 0.000 0.276 62 L C -1.558 175.313 176.870 0.002 0.000 1.014 62 L CA -2.260 52.583 54.840 0.004 0.000 0.815 62 L CB 1.429 43.490 42.059 0.003 0.000 1.268 62 L HN 0.601 8.831 8.230 -0.000 0.000 0.428 63 P HA -0.006 4.414 4.420 -0.000 0.000 0.269 63 P C 0.810 178.109 177.300 -0.000 0.000 1.461 63 P CA -0.107 62.993 63.100 0.000 0.000 0.809 63 P CB 0.393 32.093 31.700 0.001 0.000 1.503 64 K N 2.478 122.878 120.400 -0.000 0.000 2.248 64 K HA -0.257 4.063 4.320 0.000 0.000 0.216 64 K C 1.103 177.702 176.600 -0.002 0.000 0.902 64 K CA 1.708 57.995 56.287 -0.001 0.000 0.975 64 K CB -1.008 31.491 32.500 -0.001 0.000 1.016 64 K HN 0.089 8.339 8.250 -0.000 0.000 0.508 65 R N 1.666 122.165 120.500 -0.002 0.000 3.908 65 R HA -0.039 4.301 4.340 0.000 0.000 0.195 65 R C 0.106 176.405 176.300 -0.002 0.000 1.267 65 R CA 0.634 56.732 56.100 -0.003 0.000 0.986 65 R CB -1.508 28.790 30.300 -0.003 0.000 1.096 65 R HN 0.440 8.710 8.270 -0.000 0.000 0.498 66 G N 0.886 109.685 108.800 -0.002 0.000 2.395 66 G HA2 0.399 4.359 3.960 0.000 0.000 0.283 66 G HA3 0.399 4.359 3.960 0.000 0.000 0.283 66 G C 0.197 175.096 174.900 -0.002 0.000 1.178 66 G CA -0.453 44.646 45.100 -0.002 0.000 0.837 66 G HN 0.585 8.875 8.290 -0.000 0.000 0.518 67 M N 0.912 120.511 119.600 -0.001 0.000 3.243 67 M HA -0.105 4.375 4.480 0.000 0.000 0.216 67 M C 0.374 176.673 176.300 -0.001 0.000 0.975 67 M CA -0.069 55.230 55.300 -0.002 0.000 0.892 67 M CB -0.882 31.716 32.600 -0.003 0.000 2.501 67 M HN 0.575 8.865 8.290 -0.000 0.000 0.593 68 Q N 1.160 120.960 119.800 -0.000 0.000 2.432 68 Q HA 0.548 4.888 4.340 0.000 0.000 0.205 68 Q C 0.673 176.674 176.000 0.001 0.000 0.945 68 Q CA 1.787 57.590 55.803 0.000 0.000 0.924 68 Q CB 0.859 29.597 28.738 0.000 0.000 1.016 68 Q HN 1.035 9.305 8.270 -0.000 0.000 0.503 69 G N -0.011 108.790 108.800 0.001 0.000 3.239 69 G HA2 -0.119 3.841 3.960 0.000 0.000 0.666 69 G HA3 -0.119 3.841 3.960 0.000 0.000 0.666 69 G C -0.275 174.627 174.900 0.002 0.000 1.313 69 G CA -0.160 44.941 45.100 0.002 0.000 1.001 69 G HN 0.047 8.337 8.290 -0.000 0.000 0.573 70 Q N 0.714 120.515 119.800 0.002 0.000 1.906 70 Q HA 0.068 4.408 4.340 0.000 0.000 0.221 70 Q C 2.390 178.391 176.000 0.003 0.000 1.021 70 Q CA 4.326 60.130 55.803 0.002 0.000 0.880 70 Q CB -0.089 28.650 28.738 0.003 0.000 0.966 70 Q HN 1.844 10.114 8.270 -0.000 0.000 0.418 71 V N -3.531 116.385 119.914 0.003 0.000 3.382 71 V HA 0.001 4.121 4.120 0.000 0.000 0.214 71 V C -1.708 174.388 176.094 0.004 0.000 1.651 71 V CA 0.487 62.789 62.300 0.004 0.000 0.975 71 V CB -1.202 30.623 31.823 0.003 0.000 1.008 71 V HN 0.351 8.541 8.190 -0.000 0.000 0.478 72 P HA 0.144 4.564 4.420 -0.000 0.000 0.219 72 P C 0.841 178.144 177.300 0.005 0.000 1.153 72 P CA 2.575 65.677 63.100 0.005 0.000 0.865 72 P CB -0.206 31.498 31.700 0.005 0.000 0.788 73 G N -2.019 106.785 108.800 0.006 0.000 2.480 73 G HA2 -0.003 3.957 3.960 0.000 0.000 0.109 73 G HA3 -0.003 3.957 3.960 0.000 0.000 0.109 73 G C -1.566 173.338 174.900 0.007 0.000 1.172 73 G CA -0.551 44.553 45.100 0.006 0.000 1.091 73 G HN 0.209 8.499 8.290 -0.000 0.000 0.464 74 E N -0.374 119.832 120.200 0.009 0.000 2.202 74 E HA 0.583 4.933 4.350 0.000 0.000 0.272 74 E C -0.666 175.943 176.600 0.014 0.000 0.951 74 E CA -0.808 55.599 56.400 0.011 0.000 0.813 74 E CB 1.332 31.040 29.700 0.013 0.000 1.151 74 E HN 0.294 8.654 8.360 -0.000 0.000 0.398 75 I N 3.602 124.180 120.570 0.013 0.000 2.416 75 I HA 0.049 4.219 4.170 0.000 0.000 0.288 75 I C 0.521 176.652 176.117 0.022 0.000 1.051 75 I CA -0.109 61.200 61.300 0.015 0.000 1.375 75 I CB 0.620 38.626 38.000 0.010 0.000 1.407 75 I HN 0.321 8.531 8.210 -0.000 0.000 0.516 76 K N 5.258 125.675 120.400 0.027 0.000 2.620 76 K HA -0.029 4.291 4.320 0.000 0.000 0.234 76 K C -0.099 176.529 176.600 0.046 0.000 1.194 76 K CA 0.141 56.453 56.287 0.042 0.000 1.186 76 K CB -0.693 31.833 32.500 0.043 0.000 1.270 76 K HN 0.327 8.577 8.250 -0.000 0.000 0.235 77 R N 2.794 123.318 120.500 0.039 0.000 2.229 77 R HA 0.307 4.647 4.340 0.000 0.000 0.328 77 R C -2.173 174.146 176.300 0.032 0.000 1.009 77 R CA -2.124 53.989 56.100 0.023 0.000 0.864 77 R CB 0.304 30.608 30.300 0.006 0.000 1.085 77 R HN 0.238 8.508 8.270 -0.000 0.000 0.453 78 P HA 0.020 4.440 4.420 -0.000 0.000 0.267 78 P C -1.249 176.021 177.300 -0.050 0.000 1.201 78 P CA 0.081 63.074 63.100 -0.178 0.000 0.775 78 P CB 0.423 31.755 31.700 -0.612 0.000 0.854 79 R N 0.913 121.427 120.500 0.023 0.000 2.513 79 R HA 0.510 4.850 4.340 0.000 0.000 0.301 79 R C -0.281 176.126 176.300 0.179 0.000 0.968 79 R CA -0.851 55.335 56.100 0.144 0.000 0.872 79 R CB 0.677 31.058 30.300 0.135 0.000 1.177 79 R HN 0.341 8.611 8.270 -0.000 0.000 0.444 80 Y N 1.522 121.783 120.300 -0.066 0.000 2.677 80 Y HA 0.301 4.851 4.550 0.000 0.000 0.428 80 Y C 0.246 176.147 175.900 0.002 0.000 1.390 80 Y CA -0.655 57.420 58.100 -0.042 0.000 1.815 80 Y CB 0.837 39.267 38.460 -0.049 0.000 1.738 80 Y HN 0.613 8.893 8.280 -0.000 0.000 0.662 81 Q N -0.349 119.575 119.800 0.207 0.000 2.960 81 Q HA 0.266 4.606 4.340 0.000 0.000 0.206 81 Q C -1.059 174.998 176.000 0.096 0.000 0.959 81 Q CA -0.206 55.664 55.803 0.113 0.000 1.181 81 Q CB 0.569 29.351 28.738 0.073 0.000 1.778 81 Q HN 0.797 9.067 8.270 -0.000 0.000 0.567 82 G N 1.123 109.966 108.800 0.072 0.000 2.583 82 G HA2 0.559 4.519 3.960 0.000 0.000 0.275 82 G HA3 0.559 4.519 3.960 0.000 0.000 0.275 82 G C -0.560 174.360 174.900 0.034 0.000 1.342 82 G CA 0.341 45.472 45.100 0.051 0.000 1.030 82 G HN 1.230 9.520 8.290 -0.000 0.000 0.520 83 V N -1.024 118.903 119.914 0.021 0.000 2.885 83 V HA 0.277 4.397 4.120 0.000 0.000 0.254 83 V C -1.486 174.612 176.094 0.006 0.000 1.772 83 V CA -1.008 61.301 62.300 0.014 0.000 0.915 83 V CB 1.219 33.047 31.823 0.009 0.000 1.342 83 V HN 0.936 9.126 8.190 -0.000 0.000 0.459 84 N N 4.639 123.345 118.700 0.010 0.000 2.426 84 N HA 0.503 5.243 4.740 0.000 0.000 0.275 84 N C 0.855 176.365 175.510 0.000 0.000 1.019 84 N CA -0.333 52.721 53.050 0.007 0.000 0.941 84 N CB 1.574 40.069 38.487 0.012 0.000 1.123 84 N HN 0.768 9.148 8.380 -0.000 0.000 0.486 85 L N 0.576 121.794 121.223 -0.008 0.000 2.749 85 L HA 0.068 4.408 4.340 0.000 0.000 0.245 85 L C 1.755 178.616 176.870 -0.014 0.000 1.156 85 L CA 0.823 55.650 54.840 -0.022 0.000 0.890 85 L CB -0.369 41.679 42.059 -0.019 0.000 1.036 85 L HN 0.543 8.773 8.230 -0.000 0.000 0.441 86 K N 0.171 120.572 120.400 0.000 0.000 2.141 86 K HA -0.049 4.271 4.320 0.000 0.000 0.202 86 K C 1.202 177.813 176.600 0.018 0.000 1.045 86 K CA 0.791 57.082 56.287 0.007 0.000 0.971 86 K CB 0.223 32.730 32.500 0.011 0.000 0.795 86 K HN 0.328 8.578 8.250 -0.000 0.000 0.459 87 D N 1.334 121.749 120.400 0.026 0.000 2.091 87 D HA -0.144 4.496 4.640 0.000 0.000 0.199 87 D C 1.938 178.287 176.300 0.081 0.000 0.980 87 D CA 0.720 54.749 54.000 0.049 0.000 0.831 87 D CB -0.186 40.642 40.800 0.047 0.000 0.987 87 D HN 0.109 8.479 8.370 -0.000 0.000 0.460 88 L N 1.517 122.776 121.223 0.060 0.000 2.129 88 L HA -0.074 4.266 4.340 0.000 0.000 0.212 88 L C 1.282 178.121 176.870 -0.051 0.000 1.087 88 L CA 1.054 55.930 54.840 0.060 0.000 0.757 88 L CB -0.804 41.235 42.059 -0.035 0.000 0.896 88 L HN -0.106 8.124 8.230 -0.000 0.000 0.434 89 A N 0.052 122.845 122.820 -0.044 0.000 3.004 89 A HA 0.012 4.332 4.320 0.000 0.000 0.254 89 A C 1.937 179.528 177.584 0.011 0.000 1.857 89 A CA 0.333 52.331 52.037 -0.065 0.000 1.460 89 A CB -0.955 18.023 19.000 -0.036 0.000 0.963 89 A HN 0.542 8.692 8.150 -0.000 0.000 0.624 90 R N -0.231 120.328 120.500 0.098 0.000 2.243 90 R HA 0.196 4.536 4.340 0.000 0.000 0.193 90 R C 0.177 176.652 176.300 0.291 0.000 0.933 90 R CA 0.826 57.065 56.100 0.232 0.000 1.105 90 R CB 0.254 30.762 30.300 0.346 0.000 1.169 90 R HN 0.585 8.855 8.270 -0.000 0.000 0.599 91 F N -0.473 119.476 119.950 -0.002 0.000 2.840 91 F HA 0.674 5.201 4.527 -0.000 0.000 0.382 91 F C -0.030 175.769 175.800 -0.001 0.000 1.304 91 F CA -1.321 56.678 58.000 -0.002 0.000 1.120 91 F CB -0.018 38.980 39.000 -0.003 0.000 1.607 91 F HN -0.206 8.094 8.300 -0.000 0.000 0.482 92 E N -1.493 118.776 120.200 0.115 0.000 2.442 92 E HA 0.550 4.900 4.350 0.000 0.000 0.261 92 E C -0.369 176.267 176.600 0.060 0.000 0.935 92 E CA -0.463 55.933 56.400 -0.007 0.000 0.856 92 E CB 2.233 31.950 29.700 0.030 0.000 1.571 92 E HN 1.107 9.467 8.360 -0.000 0.000 0.431 93 G N 1.072 109.888 108.800 0.027 0.000 2.568 93 G HA2 -0.256 3.704 3.960 0.000 0.000 0.222 93 G HA3 -0.256 3.704 3.960 0.000 0.000 0.222 93 G C -0.619 174.294 174.900 0.021 0.000 1.321 93 G CA 0.068 45.198 45.100 0.049 0.000 0.893 93 G HN 0.514 8.804 8.290 -0.000 0.000 0.569 94 E N 0.491 120.719 120.200 0.047 0.000 1.986 94 E HA 0.427 4.777 4.350 0.000 0.000 0.264 94 E C 0.749 177.384 176.600 0.059 0.000 1.023 94 E CA -0.254 56.164 56.400 0.030 0.000 0.834 94 E CB 0.419 30.137 29.700 0.031 0.000 1.111 94 E HN 1.203 9.563 8.360 -0.000 0.000 0.417 95 V N 2.666 122.587 119.914 0.012 0.000 2.508 95 V HA 0.533 4.653 4.120 0.000 0.000 0.281 95 V C -0.044 176.070 176.094 0.033 0.000 1.041 95 V CA 0.201 62.537 62.300 0.060 0.000 1.016 95 V CB 0.748 32.461 31.823 -0.184 0.000 0.984 95 V HN 0.642 8.832 8.190 -0.000 0.000 0.478 96 T N 2.887 117.483 114.554 0.070 0.000 2.762 96 T HA 0.710 5.060 4.350 0.000 0.000 0.301 96 T C -3.175 171.537 174.700 0.019 0.000 1.299 96 T CA -1.808 60.299 62.100 0.012 0.000 1.005 96 T CB 1.732 70.602 68.868 0.002 0.000 1.377 96 T HN 0.498 8.738 8.240 -0.000 0.000 0.504 97 P HA 0.417 4.837 4.420 -0.000 0.000 0.275 97 P C 0.468 177.781 177.300 0.022 0.000 1.266 97 P CA 0.380 63.487 63.100 0.012 0.000 0.793 97 P CB 0.365 32.076 31.700 0.018 0.000 1.074 98 E N -1.167 119.049 120.200 0.026 0.000 5.086 98 E HA -0.276 4.074 4.350 0.000 0.000 0.187 98 E C 0.842 177.448 176.600 0.009 0.000 1.056 98 E CA 1.769 58.177 56.400 0.014 0.000 2.105 98 E CB -2.085 27.623 29.700 0.014 0.000 1.787 98 E HN 0.270 8.630 8.360 -0.000 0.000 0.445 99 L N -0.128 121.107 121.223 0.020 0.000 2.095 99 L HA 0.152 4.492 4.340 0.000 0.000 0.204 99 L C 2.205 179.084 176.870 0.016 0.000 1.080 99 L CA 1.555 56.408 54.840 0.022 0.000 0.759 99 L CB -0.284 41.812 42.059 0.061 0.000 0.914 99 L HN 0.429 8.659 8.230 -0.000 0.000 0.439 100 L N -0.155 121.092 121.223 0.040 0.000 2.261 100 L HA -0.148 4.192 4.340 0.000 0.000 0.216 100 L C 2.696 179.571 176.870 0.008 0.000 1.114 100 L CA 2.030 56.894 54.840 0.041 0.000 0.777 100 L CB -0.996 41.093 42.059 0.051 0.000 0.910 100 L HN 0.458 8.688 8.230 -0.000 0.000 0.440 101 V N -0.838 119.077 119.914 0.002 0.000 2.295 101 V HA -0.182 3.938 4.120 0.000 0.000 0.246 101 V C 2.102 178.182 176.094 -0.025 0.000 1.049 101 V CA 1.176 63.471 62.300 -0.008 0.000 1.024 101 V CB -0.775 31.042 31.823 -0.009 0.000 0.648 101 V HN 0.395 8.585 8.190 -0.000 0.000 0.447 102 R N 1.323 121.803 120.500 -0.035 0.000 4.902 102 R HA 0.551 4.891 4.340 0.000 0.000 0.201 102 R C -0.014 176.230 176.300 -0.093 0.000 2.020 102 R CA 0.726 56.791 56.100 -0.059 0.000 1.674 102 R CB -0.748 29.517 30.300 -0.059 0.000 1.349 102 R HN 0.850 9.120 8.270 -0.000 0.000 0.813 103 A N -1.609 121.169 122.820 -0.070 0.000 2.809 103 A HA 0.498 4.818 4.320 0.000 0.000 0.310 103 A C 0.572 178.134 177.584 -0.036 0.000 1.138 103 A CA -0.415 51.573 52.037 -0.081 0.000 0.610 103 A CB -0.295 18.662 19.000 -0.071 0.000 1.432 103 A HN 0.303 8.453 8.150 -0.000 0.000 0.597 104 G N -0.244 108.547 108.800 -0.016 0.000 2.733 104 G HA2 0.333 4.293 3.960 0.000 0.000 0.213 104 G HA3 0.333 4.293 3.960 0.000 0.000 0.213 104 G C 0.487 175.392 174.900 0.008 0.000 1.351 104 G CA 1.222 46.322 45.100 -0.000 0.000 0.853 104 G HN 0.670 8.960 8.290 -0.000 0.000 0.590 105 L N -0.141 121.094 121.223 0.020 0.000 2.476 105 L HA 0.519 4.859 4.340 0.000 0.000 0.264 105 L C 0.883 177.766 176.870 0.021 0.000 1.224 105 L CA 0.363 55.216 54.840 0.022 0.000 0.821 105 L CB 0.748 42.824 42.059 0.028 0.000 1.101 105 L HN 0.424 8.654 8.230 -0.000 0.000 0.488 106 L N -1.394 119.842 121.223 0.023 0.000 5.254 106 L HA -0.194 4.146 4.340 0.000 0.000 0.053 106 L C -0.323 176.557 176.870 0.017 0.000 3.736 106 L CA 1.054 55.908 54.840 0.024 0.000 0.899 106 L CB -0.955 41.119 42.059 0.024 0.000 3.363 106 L HN 0.897 9.127 8.230 -0.000 0.000 1.170 107 K N 0.588 120.993 120.400 0.008 0.000 5.934 107 K HA -0.249 4.071 4.320 0.000 0.000 0.500 107 K C 0.135 176.734 176.600 -0.003 0.000 1.231 107 K CA 0.989 57.276 56.287 -0.000 0.000 1.388 107 K CB -1.362 31.138 32.500 -0.001 0.000 1.841 107 K HN 0.492 8.742 8.250 -0.000 0.000 0.357 108 K N -0.572 119.820 120.400 -0.013 0.000 3.086 108 K HA -0.212 4.108 4.320 0.000 0.000 0.288 108 K C 0.870 177.461 176.600 -0.016 0.000 1.127 108 K CA 1.667 57.935 56.287 -0.032 0.000 0.854 108 K CB -1.620 30.856 32.500 -0.040 0.000 1.213 108 K HN 0.885 9.135 8.250 -0.000 0.000 0.456 109 G N 0.249 109.057 108.800 0.013 0.000 3.003 109 G HA2 0.100 4.060 3.960 0.000 0.000 0.266 109 G HA3 0.100 4.060 3.960 0.000 0.000 0.266 109 G C 0.541 175.488 174.900 0.079 0.000 0.755 109 G CA -0.001 45.127 45.100 0.046 0.000 2.061 109 G HN 0.254 8.544 8.290 -0.000 0.000 0.599 110 Y N 1.418 121.673 120.300 -0.075 0.000 1.453 110 Y HA -0.414 4.136 4.550 0.000 0.000 0.106 110 Y C 1.885 177.637 175.900 -0.247 0.000 0.689 110 Y CA 2.419 60.434 58.100 -0.142 0.000 0.521 110 Y CB -0.725 37.648 38.460 -0.145 0.000 0.533 110 Y HN 0.481 8.761 8.280 -0.000 0.000 0.775 111 R N -0.588 119.833 120.500 -0.131 0.000 2.527 111 R HA 0.605 4.945 4.340 0.000 0.000 0.236 111 R C -1.014 175.186 176.300 -0.167 0.000 1.257 111 R CA 0.050 55.807 56.100 -0.572 0.000 1.088 111 R CB 0.177 29.512 30.300 -1.608 0.000 1.396 111 R HN 0.431 8.701 8.270 -0.000 0.000 0.571 112 L N 0.693 121.915 121.223 -0.003 0.000 2.614 112 L HA 0.381 4.721 4.340 0.000 0.000 0.264 112 L C -1.668 175.256 176.870 0.090 0.000 0.940 112 L CA -0.373 54.516 54.840 0.081 0.000 0.903 112 L CB 1.691 43.802 42.059 0.088 0.000 1.306 112 L HN 0.585 8.815 8.230 -0.000 0.000 0.410 113 K N 4.767 125.235 120.400 0.113 0.000 2.274 113 K HA 0.502 4.822 4.320 0.000 0.000 0.262 113 K C -0.910 175.681 176.600 -0.014 0.000 0.961 113 K CA -0.681 55.669 56.287 0.105 0.000 0.833 113 K CB 1.965 34.593 32.500 0.212 0.000 1.102 113 K HN 0.564 8.814 8.250 -0.000 0.000 0.436 114 I N 6.698 127.183 120.570 -0.141 0.000 2.396 114 I HA 0.380 4.550 4.170 0.000 0.000 0.292 114 I C -0.766 175.331 176.117 -0.033 0.000 0.999 114 I CA -0.187 61.024 61.300 -0.148 0.000 1.310 114 I CB 0.666 38.464 38.000 -0.338 0.000 1.404 114 I HN 0.775 8.985 8.210 -0.000 0.000 0.496 115 L N 5.042 126.261 121.223 -0.007 0.000 2.834 115 L HA 1.006 5.346 4.340 0.000 0.000 0.277 115 L C -0.126 176.753 176.870 0.015 0.000 0.944 115 L CA -0.483 54.371 54.840 0.024 0.000 1.065 115 L CB 0.737 42.814 42.059 0.031 0.000 1.623 115 L HN 1.081 9.311 8.230 -0.000 0.000 0.347 116 G N -0.074 108.737 108.800 0.019 0.000 2.662 116 G HA2 -0.006 3.954 3.960 0.000 0.000 0.686 116 G HA3 -0.006 3.954 3.960 0.000 0.000 0.686 116 G C -1.064 173.844 174.900 0.014 0.000 1.271 116 G CA -0.128 44.981 45.100 0.015 0.000 0.816 116 G HN 0.927 9.217 8.290 -0.000 0.000 0.608 117 E N -0.396 119.811 120.200 0.012 0.000 2.342 117 E HA 0.590 4.940 4.350 0.000 0.000 0.257 117 E C 0.613 177.218 176.600 0.009 0.000 1.150 117 E CA 0.196 56.602 56.400 0.011 0.000 0.926 117 E CB 1.220 30.925 29.700 0.009 0.000 1.074 117 E HN 2.214 10.574 8.360 -0.000 0.000 0.449 118 G N 1.225 110.030 108.800 0.007 0.000 2.906 118 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 118 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 118 G C -0.733 174.168 174.900 0.003 0.000 1.170 118 G CA -0.965 44.139 45.100 0.005 0.000 0.775 118 G HN 0.344 8.634 8.290 -0.000 0.000 0.630 119 E N -0.084 120.117 120.200 0.001 0.000 2.481 119 E HA 0.382 4.732 4.350 0.000 0.000 0.263 119 E C 0.883 177.479 176.600 -0.006 0.000 0.992 119 E CA 0.995 57.394 56.400 -0.001 0.000 0.938 119 E CB 1.075 30.774 29.700 -0.002 0.000 0.933 119 E HN 1.276 9.636 8.360 -0.000 0.000 0.453 120 A N 3.572 126.388 122.820 -0.006 0.000 2.301 120 A HA 0.344 4.664 4.320 0.000 0.000 0.312 120 A C -0.155 177.417 177.584 -0.021 0.000 1.182 120 A CA -0.624 51.405 52.037 -0.012 0.000 0.826 120 A CB 0.590 19.590 19.000 0.001 0.000 1.134 120 A HN 0.422 8.572 8.150 -0.000 0.000 0.501 121 K N 2.926 123.301 120.400 -0.040 0.000 2.253 121 K HA 0.332 4.652 4.320 0.000 0.000 0.277 121 K C -2.295 174.276 176.600 -0.048 0.000 1.053 121 K CA -1.621 54.637 56.287 -0.048 0.000 0.892 121 K CB 1.170 33.626 32.500 -0.073 0.000 1.102 121 K HN 0.317 8.567 8.250 -0.000 0.000 0.469 122 P HA -0.177 4.243 4.420 -0.000 0.000 0.302 122 P C -0.821 176.462 177.300 -0.028 0.000 1.472 122 P CA 0.817 63.904 63.100 -0.022 0.000 0.748 122 P CB -0.412 31.279 31.700 -0.016 0.000 1.560 123 L N -4.213 116.982 121.223 -0.047 0.000 2.334 123 L HA 0.562 4.902 4.340 0.000 0.000 0.275 123 L C 0.413 177.261 176.870 -0.036 0.000 1.036 123 L CA -1.562 53.246 54.840 -0.053 0.000 0.807 123 L CB 1.120 43.119 42.059 -0.100 0.000 1.231 123 L HN -0.418 7.812 8.230 -0.000 0.000 0.438 124 K N 1.646 122.035 120.400 -0.019 0.000 2.561 124 K HA 0.124 4.444 4.320 0.000 0.000 0.280 124 K C -0.535 176.062 176.600 -0.005 0.000 0.975 124 K CA 0.222 56.512 56.287 0.004 0.000 1.024 124 K CB 1.298 33.802 32.500 0.006 0.000 0.883 124 K HN 0.599 8.849 8.250 -0.000 0.000 0.496 125 V N 4.616 124.549 119.914 0.032 0.000 2.881 125 V HA 0.086 4.206 4.120 0.000 0.000 0.254 125 V C -0.769 175.332 176.094 0.011 0.000 0.880 125 V CA -0.717 61.579 62.300 -0.006 0.000 0.926 125 V CB 1.240 33.033 31.823 -0.049 0.000 1.033 125 V HN 0.422 8.612 8.190 -0.000 0.000 0.501 126 V N 5.178 125.093 119.914 0.001 0.000 2.843 126 V HA 0.827 4.947 4.120 0.000 0.000 0.305 126 V C 0.942 176.946 176.094 -0.150 0.000 1.065 126 V CA 1.037 63.333 62.300 -0.007 0.000 1.116 126 V CB 0.742 32.546 31.823 -0.030 0.000 0.968 126 V HN 1.224 9.414 8.190 -0.000 0.000 0.487 127 A N 2.018 124.701 122.820 -0.228 0.000 4.812 127 A HA 0.602 4.922 4.320 0.000 0.000 0.246 127 A C 0.419 177.720 177.584 -0.472 0.000 0.986 127 A CA -0.231 51.568 52.037 -0.397 0.000 0.616 127 A CB 0.624 19.310 19.000 -0.523 0.000 1.826 127 A HN 0.759 8.909 8.150 -0.000 0.000 0.887 128 H N -0.991 118.042 119.070 -0.061 0.000 2.735 128 H HA 0.589 5.145 4.556 0.000 0.000 0.250 128 H C 0.360 175.805 175.328 0.196 0.000 0.948 128 H CA 1.064 57.137 56.048 0.043 0.000 1.137 128 H CB 1.102 30.795 29.762 -0.114 0.000 1.440 128 H HN 0.969 9.249 8.280 -0.000 0.000 0.444 129 A N 0.944 123.929 122.820 0.275 0.000 2.488 129 A HA 0.535 4.855 4.320 0.000 0.000 0.295 129 A C -1.596 176.145 177.584 0.262 0.000 1.045 129 A CA -0.565 51.692 52.037 0.368 0.000 0.703 129 A CB 0.722 19.926 19.000 0.340 0.000 1.271 129 A HN 0.095 8.245 8.150 -0.000 0.000 0.400 130 F N 2.151 122.140 119.950 0.065 0.000 2.436 130 F HA 0.453 4.980 4.527 -0.000 0.000 0.340 130 F C 1.255 177.075 175.800 0.033 0.000 1.113 130 F CA -0.710 57.314 58.000 0.041 0.000 1.022 130 F CB 2.128 41.141 39.000 0.021 0.000 1.128 130 F HN 0.618 8.918 8.300 -0.000 0.000 0.466 131 S N 2.349 118.162 115.700 0.189 0.000 2.537 131 S HA 0.087 4.557 4.470 0.000 0.000 0.286 131 S C 0.928 175.590 174.600 0.104 0.000 1.299 131 S CA -0.797 57.472 58.200 0.114 0.000 1.067 131 S CB 1.041 64.284 63.200 0.071 0.000 0.864 131 S HN 0.779 9.089 8.310 -0.000 0.000 0.494 132 K N 2.430 122.872 120.400 0.069 0.000 2.023 132 K HA -0.243 4.077 4.320 0.000 0.000 0.227 132 K C 2.470 179.093 176.600 0.038 0.000 1.054 132 K CA 2.038 58.351 56.287 0.042 0.000 0.977 132 K CB -0.895 31.619 32.500 0.024 0.000 0.733 132 K HN 0.673 8.923 8.250 -0.000 0.000 0.451 133 S N 0.139 115.859 115.700 0.033 0.000 2.365 133 S HA -0.211 4.259 4.470 0.000 0.000 0.225 133 S C 1.939 176.562 174.600 0.037 0.000 1.039 133 S CA 1.578 59.795 58.200 0.028 0.000 1.033 133 S CB -0.310 62.904 63.200 0.023 0.000 0.887 133 S HN 0.448 8.758 8.310 -0.000 0.000 0.447 134 A N 1.113 123.966 122.820 0.055 0.000 2.235 134 A HA 0.231 4.551 4.320 0.000 0.000 0.208 134 A C 1.892 179.537 177.584 0.102 0.000 1.172 134 A CA 0.561 52.639 52.037 0.068 0.000 0.786 134 A CB -0.446 18.596 19.000 0.069 0.000 0.804 134 A HN 0.580 8.730 8.150 -0.000 0.000 0.479 135 L N -0.718 120.564 121.223 0.098 0.000 2.478 135 L HA 0.057 4.397 4.340 0.000 0.000 0.223 135 L C 0.804 177.693 176.870 0.032 0.000 1.140 135 L CA 1.424 56.315 54.840 0.086 0.000 0.842 135 L CB -0.515 41.554 42.059 0.018 0.000 0.953 135 L HN 0.302 8.532 8.230 -0.000 0.000 0.452 136 E N -0.046 120.171 120.200 0.028 0.000 2.474 136 E HA -0.002 4.348 4.350 0.000 0.000 0.195 136 E C 1.371 177.981 176.600 0.017 0.000 1.039 136 E CA 0.134 56.542 56.400 0.012 0.000 0.881 136 E CB 0.328 30.032 29.700 0.007 0.000 0.970 136 E HN 0.506 8.866 8.360 -0.000 0.000 0.486 137 K N -0.095 120.324 120.400 0.031 0.000 2.356 137 K HA 0.106 4.426 4.320 0.000 0.000 0.195 137 K C 1.023 177.639 176.600 0.026 0.000 1.037 137 K CA 0.175 56.478 56.287 0.025 0.000 1.014 137 K CB 0.475 32.993 32.500 0.030 0.000 0.815 137 K HN -0.073 8.177 8.250 -0.000 0.000 0.507 138 L N 0.652 121.898 121.223 0.039 0.000 2.640 138 L HA 0.154 4.494 4.340 0.000 0.000 0.230 138 L C 1.744 178.621 176.870 0.013 0.000 1.123 138 L CA 0.889 55.752 54.840 0.038 0.000 0.900 138 L CB 0.036 42.147 42.059 0.088 0.000 1.146 138 L HN -0.033 8.197 8.230 -0.000 0.000 0.484 139 K N 0.746 121.150 120.400 0.005 0.000 2.155 139 K HA 0.036 4.356 4.320 0.000 0.000 0.203 139 K C 1.199 177.796 176.600 -0.005 0.000 1.052 139 K CA 0.961 57.243 56.287 -0.007 0.000 0.948 139 K CB 0.127 32.622 32.500 -0.008 0.000 0.728 139 K HN 0.248 8.498 8.250 -0.000 0.000 0.448 140 A N 1.123 123.943 122.820 -0.000 0.000 3.117 140 A HA 0.509 4.829 4.320 0.000 0.000 0.255 140 A C -0.486 177.096 177.584 -0.002 0.000 1.583 140 A CA 0.360 52.396 52.037 -0.002 0.000 1.234 140 A CB -0.994 18.006 19.000 -0.001 0.000 1.076 140 A HN 0.428 8.578 8.150 -0.000 0.000 0.653 141 A N -1.938 120.880 122.820 -0.003 0.000 2.435 141 A HA 0.459 4.779 4.320 0.000 0.000 0.686 141 A C 0.939 178.523 177.584 -0.000 0.000 0.138 141 A CA 0.437 52.472 52.037 -0.004 0.000 0.024 141 A CB -1.218 17.778 19.000 -0.006 0.000 3.974 141 A HN 2.608 10.758 8.150 -0.000 0.000 0.548 142 G N 0.454 109.254 108.800 0.001 0.000 1.960 142 G HA2 0.733 4.693 3.960 0.000 0.000 0.066 142 G HA3 0.733 4.693 3.960 0.000 0.000 0.066 142 G C 0.910 175.820 174.900 0.016 0.000 0.709 142 G CA 1.442 46.547 45.100 0.009 0.000 1.109 142 G HN 3.192 11.482 8.290 -0.000 0.000 0.343 143 G N -0.665 108.157 108.800 0.036 0.000 2.429 143 G HA2 0.480 4.440 3.960 0.000 0.000 0.300 143 G HA3 0.480 4.440 3.960 0.000 0.000 0.300 143 G C -1.613 173.323 174.900 0.060 0.000 1.598 143 G CA 0.384 45.507 45.100 0.038 0.000 0.863 143 G HN 0.570 8.860 8.290 -0.000 0.000 0.614 144 E N 1.254 121.449 120.200 -0.008 0.000 3.786 144 E HA 0.314 4.664 4.350 0.000 0.000 0.215 144 E C -2.427 174.146 176.600 -0.046 0.000 1.188 144 E CA -1.369 54.951 56.400 -0.134 0.000 1.248 144 E CB 1.147 30.700 29.700 -0.245 0.000 1.260 144 E HN 0.222 8.582 8.360 -0.000 0.000 0.426 145 P HA 0.146 4.566 4.420 -0.000 0.000 0.287 145 P C -0.292 177.121 177.300 0.189 0.000 1.307 145 P CA -0.164 63.005 63.100 0.116 0.000 0.777 145 P CB 1.636 33.397 31.700 0.101 0.000 0.883 146 V N 4.893 124.867 119.914 0.099 0.000 4.247 146 V HA 0.411 4.531 4.120 0.000 0.000 0.284 146 V C 1.086 177.237 176.094 0.094 0.000 1.349 146 V CA -0.525 61.856 62.300 0.136 0.000 0.885 146 V CB 0.767 32.628 31.823 0.064 0.000 1.296 146 V HN 0.535 8.725 8.190 -0.000 0.000 0.458 147 L N -0.063 121.226 121.223 0.110 0.000 5.352 147 L HA -0.290 4.050 4.340 0.000 0.000 0.053 147 L C -0.163 176.795 176.870 0.147 0.000 2.872 147 L CA 2.379 57.287 54.840 0.113 0.000 1.575 147 L CB -1.236 40.868 42.059 0.074 0.000 2.871 147 L HN 0.920 9.150 8.230 -0.000 0.000 0.934 148 L N -1.310 119.981 121.223 0.113 0.000 0.584 148 L HA -0.072 4.268 4.340 0.000 0.000 0.356 148 L C -0.067 176.904 176.870 0.168 0.000 0.987 148 L CA 0.409 55.332 54.840 0.139 0.000 1.223 148 L CB -0.703 41.441 42.059 0.143 0.000 0.010 148 L HN 0.850 9.080 8.230 -0.000 0.000 0.091 149 E N -0.840 119.451 120.200 0.152 0.000 3.994 149 E HA 0.167 4.517 4.350 0.000 0.000 0.187 149 E C -0.403 176.250 176.600 0.088 0.000 1.293 149 E CA 1.135 57.612 56.400 0.128 0.000 0.951 149 E CB -1.032 28.745 29.700 0.129 0.000 1.073 149 E HN 1.439 9.799 8.360 -0.000 0.000 0.401 150 A N 0.000 122.862 122.820 0.070 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.068 52.037 0.051 0.000 0.836 150 A CB 0.000 19.028 19.000 0.047 0.000 0.831 150 A HN 0.000 8.150 8.150 -0.000 0.000 0.486