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 3i22_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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 L N 3.108 124.300 121.223 -0.053 0.000 4.667 2 L HA -0.218 4.122 4.340 -0.000 0.000 0.580 2 L C -0.391 176.257 176.870 -0.370 0.000 0.972 2 L CA 1.542 56.281 54.840 -0.168 0.000 0.460 2 L CB -1.055 40.826 42.059 -0.296 0.000 0.381 2 L HN 0.537 8.767 8.230 -0.000 0.000 1.164 3 Q N 2.964 122.629 119.800 -0.226 0.000 2.736 3 Q HA 0.468 4.808 4.340 -0.000 0.000 0.273 3 Q C -2.921 173.040 176.000 -0.065 0.000 0.948 3 Q CA -1.744 53.808 55.803 -0.418 0.000 0.854 3 Q CB 1.435 29.676 28.738 -0.828 0.000 1.569 3 Q HN 0.302 8.572 8.270 -0.000 0.000 0.405 4 P HA -0.062 4.358 4.420 -0.000 0.000 0.262 4 P C 0.025 177.215 177.300 -0.184 0.000 1.182 4 P CA 0.103 63.110 63.100 -0.154 0.000 0.761 4 P CB 0.962 32.520 31.700 -0.235 0.000 0.795 5 K N 3.996 124.340 120.400 -0.093 0.000 2.103 5 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 5 K C 1.101 177.676 176.600 -0.041 0.000 1.048 5 K CA 1.480 57.735 56.287 -0.054 0.000 0.930 5 K CB 0.089 32.567 32.500 -0.037 0.000 0.716 5 K HN 0.693 8.943 8.250 -0.000 0.000 0.444 6 R N -3.328 117.140 120.500 -0.053 0.000 2.795 6 R HA 0.589 4.929 4.340 -0.000 0.000 0.268 6 R C -1.228 175.057 176.300 -0.025 0.000 1.041 6 R CA -0.966 55.123 56.100 -0.020 0.000 0.927 6 R CB 1.381 31.674 30.300 -0.012 0.000 1.235 6 R HN -0.168 8.102 8.270 -0.000 0.000 0.463 7 T N 0.604 115.169 114.554 0.019 0.000 3.291 7 T HA 0.179 4.529 4.350 -0.000 0.000 0.344 7 T C -0.543 174.166 174.700 0.014 0.000 1.293 7 T CA -0.786 61.340 62.100 0.043 0.000 1.108 7 T CB 1.715 70.653 68.868 0.117 0.000 1.231 7 T HN 0.521 8.761 8.240 -0.000 0.000 0.474 8 K N 1.242 121.615 120.400 -0.045 0.000 2.643 8 K HA 0.303 4.623 4.320 -0.000 0.000 0.193 8 K C -0.707 175.494 176.600 -0.665 0.000 1.027 8 K CA 0.425 56.534 56.287 -0.297 0.000 1.033 8 K CB -0.352 31.964 32.500 -0.308 0.000 0.827 8 K HN 0.435 8.685 8.250 -0.000 0.000 0.500 9 F N -0.823 119.154 119.950 0.046 0.000 2.689 9 F HA 0.299 4.826 4.527 0.000 0.000 0.332 9 F C 0.875 176.718 175.800 0.073 0.000 1.209 9 F CA -0.986 57.037 58.000 0.039 0.000 1.028 9 F CB 1.432 40.441 39.000 0.016 0.000 1.291 9 F HN -0.333 7.967 8.300 -0.000 0.000 0.500 10 R N 1.548 122.167 120.500 0.199 0.000 2.070 10 R HA 0.015 4.355 4.340 -0.000 0.000 0.233 10 R C -0.096 176.256 176.300 0.087 0.000 1.137 10 R CA 1.138 57.318 56.100 0.135 0.000 0.945 10 R CB 0.056 30.396 30.300 0.066 0.000 0.845 10 R HN 0.517 8.787 8.270 -0.000 0.000 0.430 11 K N -0.020 120.424 120.400 0.073 0.000 2.375 11 K HA 0.408 4.728 4.320 -0.000 0.000 0.249 11 K C -0.218 176.384 176.600 0.004 0.000 0.942 11 K CA -0.440 55.848 56.287 0.001 0.000 0.806 11 K CB 2.730 35.214 32.500 -0.027 0.000 1.227 11 K HN -0.124 8.126 8.250 -0.000 0.000 0.430 12 M N 0.794 120.383 119.600 -0.019 0.000 2.679 12 M HA 0.272 4.752 4.480 -0.000 0.000 0.287 12 M C 1.126 177.416 176.300 -0.016 0.000 1.202 12 M CA -0.468 54.804 55.300 -0.047 0.000 0.911 12 M CB 0.952 33.548 32.600 -0.007 0.000 1.556 12 M HN 0.705 8.995 8.290 -0.000 0.000 0.511 13 H N -0.032 119.010 119.070 -0.047 0.000 2.343 13 H HA -0.027 4.529 4.556 -0.000 0.000 0.307 13 H C 1.326 176.633 175.328 -0.035 0.000 1.045 13 H CA 1.774 57.798 56.048 -0.041 0.000 1.281 13 H CB 0.459 30.194 29.762 -0.044 0.000 1.425 13 H HN 0.481 8.761 8.280 -0.000 0.000 0.540 14 K N -2.309 118.167 120.400 0.127 0.000 2.256 14 K HA 0.073 4.393 4.320 -0.000 0.000 0.130 14 K C 0.699 177.319 176.600 0.033 0.000 2.157 14 K CA 0.686 56.999 56.287 0.044 0.000 1.240 14 K CB 0.195 32.704 32.500 0.014 0.000 2.378 14 K HN 0.575 8.825 8.250 -0.000 0.000 0.491 15 G N 2.230 111.053 108.800 0.039 0.000 2.574 15 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.295 15 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.295 15 G C -0.936 173.971 174.900 0.012 0.000 1.300 15 G CA 0.793 45.908 45.100 0.025 0.000 0.944 15 G HN 0.636 8.926 8.290 -0.000 0.000 0.551 16 R N -1.791 118.717 120.500 0.013 0.000 4.920 16 R HA 0.188 4.528 4.340 -0.000 0.000 0.241 16 R C -0.937 175.371 176.300 0.013 0.000 0.971 16 R CA -0.848 55.259 56.100 0.011 0.000 1.351 16 R CB -0.308 29.995 30.300 0.005 0.000 1.208 16 R HN 0.558 8.828 8.270 -0.000 0.000 0.653 17 N N 1.821 120.531 118.700 0.015 0.000 2.344 17 N HA 0.088 4.828 4.740 -0.000 0.000 0.236 17 N C -0.124 175.393 175.510 0.013 0.000 1.279 17 N CA 0.059 53.118 53.050 0.016 0.000 0.882 17 N CB 0.399 38.897 38.487 0.018 0.000 1.110 17 N HN 0.506 8.886 8.380 -0.000 0.000 0.436 18 R N 0.463 120.970 120.500 0.012 0.000 2.579 18 R HA 0.265 4.605 4.340 -0.000 0.000 0.386 18 R C 0.222 176.529 176.300 0.011 0.000 1.065 18 R CA -0.268 55.838 56.100 0.010 0.000 1.143 18 R CB -0.161 30.144 30.300 0.008 0.000 1.357 18 R HN 0.897 9.167 8.270 -0.000 0.000 0.644 19 G N 1.202 110.010 108.800 0.013 0.000 2.916 19 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.533 19 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.533 19 G C -0.256 174.652 174.900 0.013 0.000 1.516 19 G CA -0.470 44.638 45.100 0.014 0.000 0.944 19 G HN 0.307 8.597 8.290 -0.000 0.000 0.555 20 L N -1.919 119.313 121.223 0.014 0.000 2.586 20 L HA 0.018 4.358 4.340 -0.000 0.000 0.690 20 L C 1.329 178.207 176.870 0.013 0.000 1.053 20 L CA 1.107 55.955 54.840 0.013 0.000 1.383 20 L CB -2.155 39.910 42.059 0.010 0.000 2.057 20 L HN 2.467 10.697 8.230 -0.000 0.000 0.951 21 A N 3.488 126.318 122.820 0.015 0.000 2.325 21 A HA 0.516 4.836 4.320 -0.000 0.000 0.260 21 A C 1.105 178.697 177.584 0.014 0.000 1.133 21 A CA 0.398 52.445 52.037 0.016 0.000 0.801 21 A CB 0.308 19.319 19.000 0.019 0.000 1.092 21 A HN 0.698 8.848 8.150 -0.000 0.000 0.504 22 Q N -1.002 118.808 119.800 0.015 0.000 2.254 22 Q HA 0.142 4.482 4.340 -0.000 0.000 0.259 22 Q C 0.778 176.788 176.000 0.017 0.000 0.815 22 Q CA 0.841 56.651 55.803 0.013 0.000 0.961 22 Q CB 0.293 29.038 28.738 0.012 0.000 1.140 22 Q HN 0.809 9.079 8.270 -0.000 0.000 0.502 23 G N 1.102 109.916 108.800 0.023 0.000 3.286 23 G HA2 0.355 4.315 3.960 -0.000 0.000 0.303 23 G HA3 0.355 4.315 3.960 -0.000 0.000 0.303 23 G C 0.306 175.226 174.900 0.034 0.000 0.974 23 G CA -0.012 45.108 45.100 0.034 0.000 1.635 23 G HN -0.032 8.258 8.290 -0.000 0.000 0.535 24 T N 0.993 115.562 114.554 0.025 0.000 2.837 24 T HA 0.023 4.373 4.350 -0.000 0.000 0.242 24 T C 1.002 175.715 174.700 0.022 0.000 1.044 24 T CA 0.318 62.431 62.100 0.021 0.000 1.202 24 T CB -0.086 68.789 68.868 0.012 0.000 0.905 24 T HN 0.357 8.597 8.240 -0.000 0.000 0.413 25 D N 1.592 121.998 120.400 0.009 0.000 2.346 25 D HA 0.146 4.786 4.640 -0.000 0.000 0.236 25 D C -0.181 176.132 176.300 0.022 0.000 1.259 25 D CA -0.024 53.976 54.000 -0.000 0.000 0.898 25 D CB 0.406 41.193 40.800 -0.022 0.000 1.178 25 D HN 0.029 8.399 8.370 -0.000 0.000 0.457 26 V N 1.039 120.960 119.914 0.011 0.000 2.304 26 V HA 0.099 4.219 4.120 -0.000 0.000 0.262 26 V C 0.852 176.965 176.094 0.032 0.000 1.061 26 V CA -0.226 62.108 62.300 0.057 0.000 0.872 26 V CB 0.510 32.352 31.823 0.031 0.000 1.077 26 V HN 0.385 8.575 8.190 -0.000 0.000 0.480 27 S N 2.783 118.513 115.700 0.051 0.000 2.614 27 S HA 0.388 4.858 4.470 -0.000 0.000 0.230 27 S C 0.537 174.793 174.600 -0.574 0.000 0.952 27 S CA 0.176 58.246 58.200 -0.216 0.000 0.949 27 S CB -0.139 62.892 63.200 -0.282 0.000 0.786 27 S HN 0.735 9.045 8.310 -0.000 0.000 0.478 28 F N 0.072 119.951 119.950 -0.119 0.000 1.835 28 F HA 0.379 4.906 4.527 0.000 0.000 0.231 28 F C 1.557 177.391 175.800 0.056 0.000 1.216 28 F CA -0.375 57.460 58.000 -0.275 0.000 1.310 28 F CB -0.523 37.997 39.000 -0.800 0.000 1.827 28 F HN 0.160 8.460 8.300 -0.000 0.000 0.352 29 G N 0.033 109.224 108.800 0.652 0.000 2.557 29 G HA2 0.384 4.344 3.960 -0.000 0.000 0.292 29 G HA3 0.384 4.344 3.960 -0.000 0.000 0.292 29 G C 0.560 175.615 174.900 0.258 0.000 1.237 29 G CA 0.212 45.693 45.100 0.635 0.000 0.978 29 G HN 0.262 8.552 8.290 -0.000 0.000 0.498 30 S N -1.657 114.123 115.700 0.133 0.000 2.548 30 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 30 S C -0.034 174.258 174.600 -0.514 0.000 0.976 30 S CA -0.160 57.930 58.200 -0.182 0.000 0.908 30 S CB -0.075 62.979 63.200 -0.243 0.000 0.781 30 S HN 0.277 8.587 8.310 -0.000 0.000 0.519 31 F N 0.628 120.632 119.950 0.090 0.000 2.561 31 F HA 0.732 5.259 4.527 0.000 0.000 0.313 31 F C 0.580 176.467 175.800 0.146 0.000 1.126 31 F CA -0.662 57.346 58.000 0.014 0.000 0.918 31 F CB 2.140 41.135 39.000 -0.008 0.000 1.199 31 F HN 0.181 8.481 8.300 -0.000 0.000 0.444 32 G N 1.856 110.832 108.800 0.292 0.000 2.866 32 G HA2 0.706 4.666 3.960 -0.000 0.000 0.289 32 G HA3 0.706 4.666 3.960 -0.000 0.000 0.289 32 G C -2.351 172.862 174.900 0.522 0.000 1.396 32 G CA -0.843 44.528 45.100 0.451 0.000 0.848 32 G HN 0.623 8.913 8.290 -0.000 0.000 0.515 33 L N 0.542 121.979 121.223 0.357 0.000 2.372 33 L HA 0.545 4.885 4.340 -0.000 0.000 0.273 33 L C -0.421 176.532 176.870 0.138 0.000 0.989 33 L CA -0.907 54.069 54.840 0.227 0.000 0.841 33 L CB 1.773 43.736 42.059 -0.161 0.000 1.225 33 L HN 0.397 8.627 8.230 -0.000 0.000 0.414 34 K N 2.301 122.783 120.400 0.136 0.000 2.168 34 K HA 0.486 4.806 4.320 -0.000 0.000 0.258 34 K C 0.577 177.225 176.600 0.080 0.000 1.010 34 K CA 0.745 57.087 56.287 0.092 0.000 0.929 34 K CB 1.683 34.234 32.500 0.085 0.000 0.998 34 K HN 0.628 8.878 8.250 -0.000 0.000 0.479 35 A N 1.813 124.668 122.820 0.058 0.000 1.819 35 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 35 A C -0.196 177.419 177.584 0.053 0.000 1.226 35 A CA 1.267 53.334 52.037 0.049 0.000 0.608 35 A CB -0.612 18.410 19.000 0.036 0.000 0.877 35 A HN 0.753 8.903 8.150 -0.000 0.000 0.452 36 V N -0.821 119.121 119.914 0.047 0.000 5.673 36 V HA 0.195 4.315 4.120 -0.000 0.000 0.301 36 V C 0.345 176.463 176.094 0.041 0.000 0.635 36 V CA 0.912 63.239 62.300 0.046 0.000 1.074 36 V CB -2.446 29.411 31.823 0.057 0.000 1.240 36 V HN 2.374 10.564 8.190 -0.000 0.000 0.467 37 G N 3.088 111.908 108.800 0.034 0.000 2.375 37 G HA2 0.315 4.275 3.960 -0.000 0.000 0.663 37 G HA3 0.315 4.275 3.960 -0.000 0.000 0.663 37 G C -1.017 173.900 174.900 0.028 0.000 1.391 37 G CA -0.534 44.584 45.100 0.030 0.000 0.949 37 G HN 0.818 9.108 8.290 -0.000 0.000 0.646 38 R N -0.177 120.338 120.500 0.026 0.000 2.873 38 R HA 0.909 5.249 4.340 -0.000 0.000 0.264 38 R C 0.419 176.735 176.300 0.026 0.000 1.026 38 R CA -0.321 55.794 56.100 0.024 0.000 1.002 38 R CB 2.001 32.313 30.300 0.021 0.000 1.174 38 R HN 2.210 10.480 8.270 -0.000 0.000 0.488 39 G N 0.614 109.430 108.800 0.027 0.000 2.357 39 G HA2 0.057 4.017 3.960 -0.000 0.000 0.289 39 G HA3 0.057 4.017 3.960 -0.000 0.000 0.289 39 G C -1.756 173.164 174.900 0.034 0.000 1.302 39 G CA -1.195 43.923 45.100 0.030 0.000 0.936 39 G HN 0.669 8.959 8.290 -0.000 0.000 0.513 40 R N -0.873 119.652 120.500 0.042 0.000 2.562 40 R HA 0.790 5.130 4.340 -0.000 0.000 0.298 40 R C -1.328 175.006 176.300 0.058 0.000 0.961 40 R CA -0.922 55.209 56.100 0.051 0.000 0.881 40 R CB 1.925 32.263 30.300 0.063 0.000 1.159 40 R HN 0.306 8.576 8.270 -0.000 0.000 0.450 41 L N 2.465 123.719 121.223 0.052 0.000 2.265 41 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 41 L C 0.103 177.015 176.870 0.070 0.000 1.033 41 L CA 0.053 54.923 54.840 0.050 0.000 0.814 41 L CB 1.879 43.955 42.059 0.027 0.000 1.203 41 L HN 0.748 8.978 8.230 -0.000 0.000 0.423 42 T N 2.167 116.774 114.554 0.088 0.000 2.900 42 T HA 0.136 4.486 4.350 -0.000 0.000 0.307 42 T C 1.472 176.224 174.700 0.086 0.000 1.065 42 T CA 0.362 62.540 62.100 0.130 0.000 1.105 42 T CB 1.214 70.119 68.868 0.062 0.000 0.979 42 T HN 0.752 8.992 8.240 -0.000 0.000 0.544 43 A N 3.192 126.086 122.820 0.122 0.000 1.986 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 43 A C 2.323 179.929 177.584 0.037 0.000 1.171 43 A CA 1.446 53.517 52.037 0.056 0.000 0.640 43 A CB -0.341 18.727 19.000 0.113 0.000 0.811 43 A HN 0.835 8.985 8.150 -0.000 0.000 0.451 44 R N -1.017 119.509 120.500 0.044 0.000 2.066 44 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 44 R C 2.451 178.764 176.300 0.023 0.000 1.122 44 R CA 1.141 57.255 56.100 0.023 0.000 0.974 44 R CB -0.448 29.853 30.300 0.001 0.000 0.871 44 R HN 0.664 8.934 8.270 -0.000 0.000 0.435 45 Q N 1.083 120.896 119.800 0.021 0.000 2.029 45 Q HA -0.217 4.123 4.340 -0.000 0.000 0.209 45 Q C 2.348 178.384 176.000 0.060 0.000 0.999 45 Q CA 2.271 58.091 55.803 0.029 0.000 0.857 45 Q CB -0.489 28.267 28.738 0.030 0.000 0.926 45 Q HN 0.503 8.773 8.270 -0.000 0.000 0.415 46 I N -1.835 118.780 120.570 0.075 0.000 2.394 46 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 46 I C 2.179 178.394 176.117 0.163 0.000 1.136 46 I CA 1.297 62.684 61.300 0.145 0.000 1.425 46 I CB -0.407 37.621 38.000 0.048 0.000 1.079 46 I HN 0.100 8.310 8.210 -0.000 0.000 0.425 47 E N 1.871 122.119 120.200 0.081 0.000 2.072 47 E HA -0.100 4.250 4.350 -0.000 0.000 0.190 47 E C 2.340 178.972 176.600 0.054 0.000 0.982 47 E CA 1.482 57.924 56.400 0.070 0.000 0.803 47 E CB 0.024 29.748 29.700 0.039 0.000 0.755 47 E HN 0.600 8.960 8.360 -0.000 0.000 0.453 48 A N 0.995 123.835 122.820 0.035 0.000 1.930 48 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 48 A C 2.304 179.880 177.584 -0.013 0.000 1.175 48 A CA 1.745 53.787 52.037 0.010 0.000 0.627 48 A CB -0.446 18.556 19.000 0.003 0.000 0.815 48 A HN 0.262 8.412 8.150 -0.000 0.000 0.443 49 A N -0.978 121.837 122.820 -0.008 0.000 2.168 49 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 49 A C 2.152 179.579 177.584 -0.260 0.000 1.152 49 A CA 1.198 53.173 52.037 -0.104 0.000 0.716 49 A CB -0.390 18.572 19.000 -0.063 0.000 0.794 49 A HN 0.501 8.651 8.150 -0.000 0.000 0.465 50 R N -0.449 119.995 120.500 -0.094 0.000 2.090 50 R HA 0.020 4.360 4.340 -0.000 0.000 0.219 50 R C 2.342 178.613 176.300 -0.048 0.000 1.100 50 R CA 0.939 56.994 56.100 -0.074 0.000 0.991 50 R CB -0.255 30.145 30.300 0.167 0.000 0.893 50 R HN 0.532 8.802 8.270 -0.000 0.000 0.443 51 R N 0.310 120.800 120.500 -0.017 0.000 2.080 51 R HA -0.090 4.250 4.340 -0.000 0.000 0.236 51 R C 2.004 178.289 176.300 -0.026 0.000 1.137 51 R CA 1.847 57.940 56.100 -0.012 0.000 0.943 51 R CB -0.385 29.914 30.300 -0.003 0.000 0.846 51 R HN 0.244 8.514 8.270 -0.000 0.000 0.431 52 A N 0.821 123.617 122.820 -0.039 0.000 2.125 52 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 52 A C 2.102 179.661 177.584 -0.042 0.000 1.156 52 A CA 1.443 53.457 52.037 -0.038 0.000 0.671 52 A CB -0.535 18.441 19.000 -0.041 0.000 0.794 52 A HN 0.605 8.755 8.150 -0.000 0.000 0.459 53 M N -1.022 118.541 119.600 -0.062 0.000 2.160 53 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 53 M C 1.832 178.129 176.300 -0.005 0.000 1.073 53 M CA 2.165 57.441 55.300 -0.040 0.000 1.142 53 M CB -0.247 32.282 32.600 -0.117 0.000 1.358 53 M HN 0.277 8.567 8.290 -0.000 0.000 0.422 54 T N 0.336 114.882 114.554 -0.013 0.000 2.915 54 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 54 T C 1.694 176.385 174.700 -0.015 0.000 1.071 54 T CA 1.086 63.181 62.100 -0.008 0.000 1.132 54 T CB -0.275 68.589 68.868 -0.005 0.000 0.878 54 T HN 0.319 8.559 8.240 -0.000 0.000 0.479 55 R N 1.778 122.268 120.500 -0.017 0.000 2.083 55 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 55 R C 2.445 178.732 176.300 -0.023 0.000 1.137 55 R CA 1.740 57.829 56.100 -0.018 0.000 0.951 55 R CB -1.036 29.253 30.300 -0.019 0.000 0.851 55 R HN 0.367 8.637 8.270 -0.000 0.000 0.434 56 A N -0.037 122.768 122.820 -0.025 0.000 1.841 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 56 A C 2.273 179.834 177.584 -0.039 0.000 1.199 56 A CA 2.487 54.504 52.037 -0.033 0.000 0.621 56 A CB -1.385 17.592 19.000 -0.038 0.000 0.835 56 A HN 0.314 8.464 8.150 -0.000 0.000 0.445 57 V N -2.986 116.904 119.914 -0.041 0.000 2.469 57 V HA -0.128 3.992 4.120 -0.000 0.000 0.251 57 V C 1.072 177.143 176.094 -0.038 0.000 1.064 57 V CA 1.928 64.199 62.300 -0.047 0.000 1.066 57 V CB -1.445 30.349 31.823 -0.049 0.000 0.667 57 V HN 0.696 8.886 8.190 -0.000 0.000 0.461 58 K N -0.897 119.485 120.400 -0.030 0.000 1.792 58 K HA -0.278 4.042 4.320 -0.000 0.000 0.412 58 K C 0.670 177.255 176.600 -0.024 0.000 1.788 58 K CA 1.390 57.662 56.287 -0.024 0.000 0.707 58 K CB -0.963 31.523 32.500 -0.024 0.000 1.113 58 K HN 0.424 8.674 8.250 -0.000 0.000 0.728 59 R N 2.469 122.956 120.500 -0.022 0.000 4.576 59 R HA 0.014 4.354 4.340 -0.000 0.000 0.185 59 R C -0.646 175.639 176.300 -0.025 0.000 1.837 59 R CA 0.562 56.649 56.100 -0.021 0.000 1.520 59 R CB -0.321 29.970 30.300 -0.015 0.000 1.403 59 R HN 0.210 8.480 8.270 -0.000 0.000 0.831 60 Q N -0.255 119.525 119.800 -0.033 0.000 2.359 60 Q HA 0.431 4.771 4.340 -0.000 0.000 0.274 60 Q C -0.204 175.765 176.000 -0.051 0.000 1.074 60 Q CA -0.436 55.345 55.803 -0.038 0.000 0.810 60 Q CB 2.406 31.120 28.738 -0.040 0.000 1.342 60 Q HN 0.566 8.836 8.270 -0.000 0.000 0.427 61 G N 1.798 110.567 108.800 -0.052 0.000 2.752 61 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.234 61 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.234 61 G C -0.905 173.917 174.900 -0.129 0.000 1.367 61 G CA -0.200 44.856 45.100 -0.073 0.000 0.879 61 G HN 0.497 8.787 8.290 -0.000 0.000 0.563 62 K N -1.053 119.219 120.400 -0.214 0.000 2.208 62 K HA 0.826 5.146 4.320 -0.000 0.000 0.247 62 K C -0.816 175.490 176.600 -0.490 0.000 0.953 62 K CA -0.769 55.252 56.287 -0.445 0.000 0.837 62 K CB 1.270 33.331 32.500 -0.730 0.000 1.131 62 K HN 0.609 8.859 8.250 -0.000 0.000 0.431 63 I N 2.971 123.185 120.570 -0.593 0.000 2.534 63 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 63 I C -1.267 174.628 176.117 -0.370 0.000 1.077 63 I CA -0.311 60.797 61.300 -0.321 0.000 1.051 63 I CB 1.284 39.241 38.000 -0.071 0.000 1.234 63 I HN 0.490 8.700 8.210 -0.000 0.000 0.425 64 W N 6.367 127.725 121.300 0.097 0.000 2.929 64 W HA 0.722 5.382 4.660 0.000 0.000 0.345 64 W C -0.838 175.663 176.519 -0.031 0.000 1.151 64 W CA -0.842 56.491 57.345 -0.020 0.000 1.111 64 W CB 1.641 31.013 29.460 -0.147 0.000 1.449 64 W HN 0.108 8.288 8.180 -0.000 0.000 0.572 65 I N 1.810 122.457 120.570 0.127 0.000 2.529 65 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 65 I C 0.908 176.971 176.117 -0.091 0.000 1.088 65 I CA -0.636 60.625 61.300 -0.065 0.000 1.062 65 I CB 2.365 40.320 38.000 -0.075 0.000 1.218 65 I HN 0.359 8.569 8.210 -0.000 0.000 0.442 66 R N 2.781 123.209 120.500 -0.121 0.000 2.140 66 R HA 0.099 4.439 4.340 -0.000 0.000 0.213 66 R C 0.537 176.815 176.300 -0.038 0.000 1.059 66 R CA 0.684 56.733 56.100 -0.084 0.000 1.000 66 R CB 0.376 30.649 30.300 -0.045 0.000 0.910 66 R HN 0.566 8.836 8.270 -0.000 0.000 0.455 67 V N -0.286 119.583 119.914 -0.076 0.000 2.455 67 V HA 0.305 4.425 4.120 -0.000 0.000 0.273 67 V C -0.507 175.601 176.094 0.024 0.000 1.045 67 V CA -0.482 61.798 62.300 -0.034 0.000 0.976 67 V CB 0.420 32.191 31.823 -0.086 0.000 0.993 67 V HN -0.063 8.127 8.190 -0.000 0.000 0.475 68 F N 7.190 127.097 119.950 -0.072 0.000 2.482 68 F HA 0.647 5.174 4.527 -0.000 0.000 0.331 68 F C -1.532 174.244 175.800 -0.040 0.000 1.115 68 F CA -2.152 55.809 58.000 -0.065 0.000 0.955 68 F CB 2.396 41.352 39.000 -0.074 0.000 1.136 68 F HN 0.413 8.713 8.300 -0.000 0.000 0.452 69 P HA -0.284 4.136 4.420 -0.000 0.000 0.212 69 P C 0.576 177.842 177.300 -0.058 0.000 1.128 69 P CA 2.738 65.637 63.100 -0.334 0.000 0.961 69 P CB 0.090 31.461 31.700 -0.549 0.000 0.782 70 D N -2.945 117.453 120.400 -0.004 0.000 4.365 70 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 70 D C 0.247 176.670 176.300 0.205 0.000 0.997 70 D CA 2.058 56.154 54.000 0.160 0.000 2.182 70 D CB -1.618 39.296 40.800 0.190 0.000 1.147 70 D HN 0.260 8.630 8.370 -0.000 0.000 0.409 71 K N 1.317 121.837 120.400 0.201 0.000 2.412 71 K HA 0.245 4.565 4.320 -0.000 0.000 0.281 71 K C -2.070 174.713 176.600 0.306 0.000 1.027 71 K CA -0.744 55.672 56.287 0.216 0.000 0.989 71 K CB 1.280 33.844 32.500 0.107 0.000 0.935 71 K HN -0.016 8.234 8.250 -0.000 0.000 0.475 72 P HA -0.107 4.313 4.420 -0.000 0.000 0.209 72 P C -0.578 176.519 177.300 -0.338 0.000 1.053 72 P CA 0.173 63.200 63.100 -0.122 0.000 0.855 72 P CB 0.106 31.727 31.700 -0.131 0.000 0.566 73 I N -2.833 117.543 120.570 -0.324 0.000 6.991 73 I HA -0.096 4.074 4.170 -0.000 0.000 0.305 73 I C -0.474 175.392 176.117 -0.418 0.000 1.833 73 I CA 0.143 61.211 61.300 -0.387 0.000 2.037 73 I CB -1.869 35.765 38.000 -0.609 0.000 3.577 73 I HN 0.333 8.543 8.210 -0.000 0.000 0.169 74 T N 3.733 118.143 114.554 -0.240 0.000 2.907 74 T HA 0.909 5.259 4.350 -0.000 0.000 0.292 74 T C -0.538 174.114 174.700 -0.081 0.000 1.043 74 T CA -0.820 61.179 62.100 -0.169 0.000 1.003 74 T CB 3.166 71.960 68.868 -0.122 0.000 1.084 74 T HN 0.481 8.721 8.240 -0.000 0.000 0.483 75 E N 0.793 120.968 120.200 -0.042 0.000 2.263 75 E HA 0.322 4.672 4.350 -0.000 0.000 0.268 75 E C -1.083 175.515 176.600 -0.004 0.000 0.884 75 E CA -0.839 55.562 56.400 0.002 0.000 0.766 75 E CB 2.564 32.295 29.700 0.051 0.000 1.196 75 E HN 0.565 8.925 8.360 -0.000 0.000 0.416 76 K N 3.389 123.787 120.400 -0.003 0.000 2.368 76 K HA 0.178 4.498 4.320 -0.000 0.000 0.282 76 K C -1.901 174.700 176.600 0.001 0.000 1.035 76 K CA -1.328 54.957 56.287 -0.003 0.000 0.973 76 K CB 0.517 33.015 32.500 -0.003 0.000 0.957 76 K HN 0.213 8.463 8.250 -0.000 0.000 0.474 77 P HA -0.171 4.249 4.420 -0.000 0.000 0.259 77 P C 0.471 177.772 177.300 0.002 0.000 1.353 77 P CA -0.259 62.842 63.100 0.002 0.000 0.727 77 P CB 0.288 31.988 31.700 -0.000 0.000 1.300 78 L N -1.352 119.872 121.223 0.001 0.000 2.575 78 L HA 0.285 4.625 4.340 -0.000 0.000 0.188 78 L C 1.269 178.139 176.870 -0.000 0.000 1.290 78 L CA 0.798 55.638 54.840 0.000 0.000 2.165 78 L CB -1.195 40.864 42.059 -0.001 0.000 1.984 78 L HN 0.129 8.359 8.230 -0.000 0.000 1.006 79 A N 0.754 123.573 122.820 -0.000 0.000 2.604 79 A HA 0.256 4.576 4.320 -0.000 0.000 0.248 79 A C -0.004 177.580 177.584 -0.001 0.000 1.466 79 A CA 0.125 52.161 52.037 -0.001 0.000 1.222 79 A CB -1.134 17.866 19.000 -0.001 0.000 0.945 79 A HN 0.203 8.353 8.150 -0.000 0.000 0.600 80 V N -0.086 119.828 119.914 -0.000 0.000 2.547 80 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 80 V C 0.321 176.415 176.094 -0.001 0.000 1.040 80 V CA -1.070 61.230 62.300 -0.001 0.000 0.913 80 V CB 1.359 33.182 31.823 -0.001 0.000 0.992 80 V HN 0.754 8.944 8.190 -0.000 0.000 0.449 81 R N 4.974 125.474 120.500 -0.001 0.000 2.726 81 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 81 R C 0.231 176.530 176.300 -0.001 0.000 1.097 81 R CA -0.372 55.728 56.100 -0.001 0.000 1.198 81 R CB 0.332 30.632 30.300 -0.000 0.000 1.114 81 R HN 0.636 8.906 8.270 -0.000 0.000 0.550 82 M N 0.208 119.807 119.600 -0.001 0.000 2.245 82 M HA 0.187 4.667 4.480 -0.000 0.000 0.292 82 M C 0.764 177.063 176.300 -0.001 0.000 1.176 82 M CA -0.095 55.205 55.300 -0.001 0.000 1.035 82 M CB 0.727 33.325 32.600 -0.002 0.000 1.440 82 M HN 0.863 9.153 8.290 -0.000 0.000 0.494 83 G N 2.275 111.074 108.800 -0.001 0.000 2.247 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.265 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.265 83 G C 0.349 175.250 174.900 0.001 0.000 0.861 83 G CA 0.356 45.456 45.100 -0.000 0.000 1.289 83 G HN 0.601 8.891 8.290 -0.000 0.000 0.403 84 K N 0.085 120.486 120.400 0.001 0.000 2.609 84 K HA 0.434 4.754 4.320 -0.000 0.000 0.195 84 K C 0.683 177.284 176.600 0.002 0.000 1.144 84 K CA 0.377 56.665 56.287 0.002 0.000 1.084 84 K CB 0.776 33.276 32.500 0.001 0.000 0.877 84 K HN 1.893 10.143 8.250 -0.000 0.000 0.540 85 G N 1.527 110.329 108.800 0.003 0.000 2.528 85 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.681 85 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.681 85 G C -1.286 173.615 174.900 0.002 0.000 1.340 85 G CA -1.023 44.079 45.100 0.004 0.000 0.855 85 G HN 0.041 8.331 8.290 -0.000 0.000 0.649 86 K N 1.275 121.677 120.400 0.003 0.000 2.294 86 K HA 0.460 4.780 4.320 -0.000 0.000 0.288 86 K C 1.300 177.892 176.600 -0.013 0.000 1.072 86 K CA 0.314 56.600 56.287 -0.001 0.000 0.960 86 K CB -0.188 32.315 32.500 0.005 0.000 1.043 86 K HN 1.208 9.458 8.250 -0.000 0.000 0.455 87 G N 3.904 112.695 108.800 -0.016 0.000 2.349 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 87 G C -0.064 174.812 174.900 -0.039 0.000 1.240 87 G CA -0.406 44.681 45.100 -0.022 0.000 0.870 87 G HN 0.916 9.206 8.290 -0.000 0.000 0.528 88 N N -0.199 118.476 118.700 -0.042 0.000 2.371 88 N HA 0.265 5.005 4.740 -0.000 0.000 0.243 88 N C 0.465 175.912 175.510 -0.106 0.000 1.287 88 N CA -0.133 52.878 53.050 -0.065 0.000 0.911 88 N CB 0.481 38.938 38.487 -0.049 0.000 1.142 88 N HN 0.654 9.034 8.380 -0.000 0.000 0.451 89 V N -2.980 116.834 119.914 -0.167 0.000 2.963 89 V HA 0.176 4.296 4.120 -0.000 0.000 0.306 89 V C 0.544 176.504 176.094 -0.224 0.000 1.077 89 V CA 0.042 62.172 62.300 -0.283 0.000 1.124 89 V CB 0.255 31.794 31.823 -0.474 0.000 0.987 89 V HN 0.896 9.086 8.190 -0.000 0.000 0.487 90 E N 1.191 121.249 120.200 -0.237 0.000 2.576 90 E HA 0.247 4.597 4.350 -0.000 0.000 0.214 90 E C -0.943 175.679 176.600 0.037 0.000 0.859 90 E CA 0.184 56.551 56.400 -0.056 0.000 1.399 90 E CB 1.454 31.198 29.700 0.074 0.000 1.374 90 E HN 0.930 9.290 8.360 -0.000 0.000 0.718 91 Y N -2.235 117.904 120.300 -0.268 0.000 2.573 91 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 91 Y C -1.849 173.906 175.900 -0.241 0.000 1.170 91 Y CA -1.979 56.006 58.100 -0.191 0.000 1.078 91 Y CB -0.055 38.370 38.460 -0.058 0.000 1.341 91 Y HN -0.191 8.089 8.280 -0.000 0.000 0.459 92 W N 2.199 123.484 121.300 -0.025 0.000 2.367 92 W HA 0.812 5.472 4.660 -0.000 0.000 0.369 92 W C -0.674 175.830 176.519 -0.025 0.000 1.276 92 W CA -0.977 56.305 57.345 -0.105 0.000 1.415 92 W CB 1.449 30.865 29.460 -0.073 0.000 1.306 92 W HN 0.582 8.762 8.180 -0.000 0.000 0.669 93 V N 0.433 120.465 119.914 0.196 0.000 3.036 93 V HA 0.700 4.820 4.120 -0.000 0.000 0.280 93 V C -1.658 174.482 176.094 0.076 0.000 1.497 93 V CA -1.052 61.323 62.300 0.125 0.000 0.982 93 V CB 1.503 33.407 31.823 0.134 0.000 1.171 93 V HN 0.864 9.054 8.190 -0.000 0.000 0.444 94 A N 6.016 128.861 122.820 0.041 0.000 2.271 94 A HA 0.797 5.117 4.320 -0.000 0.000 0.317 94 A C -0.890 176.715 177.584 0.034 0.000 1.245 94 A CA -0.533 51.522 52.037 0.030 0.000 0.857 94 A CB 0.925 19.922 19.000 -0.005 0.000 1.175 94 A HN 0.983 9.133 8.150 -0.000 0.000 0.512 95 L N 3.935 125.182 121.223 0.039 0.000 2.623 95 L HA 0.178 4.518 4.340 -0.000 0.000 0.281 95 L C 0.377 177.263 176.870 0.027 0.000 1.150 95 L CA 0.684 55.544 54.840 0.034 0.000 0.965 95 L CB -0.866 41.213 42.059 0.034 0.000 1.303 95 L HN 0.637 8.867 8.230 -0.000 0.000 0.467 96 I N 2.018 122.602 120.570 0.023 0.000 2.437 96 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 96 I C -0.405 175.724 176.117 0.021 0.000 0.984 96 I CA -0.484 60.827 61.300 0.018 0.000 1.214 96 I CB 1.403 39.409 38.000 0.010 0.000 1.365 96 I HN 0.563 8.773 8.210 -0.000 0.000 0.469 97 Q N 4.434 124.247 119.800 0.020 0.000 2.451 97 Q HA 0.616 4.956 4.340 -0.000 0.000 0.281 97 Q C -2.969 173.045 176.000 0.023 0.000 1.099 97 Q CA -2.521 53.295 55.803 0.021 0.000 0.806 97 Q CB 0.830 29.580 28.738 0.019 0.000 1.419 97 Q HN 0.410 8.680 8.270 -0.000 0.000 0.427 98 P HA 0.022 4.442 4.420 -0.000 0.000 0.257 98 P C 0.599 177.915 177.300 0.026 0.000 1.162 98 P CA 2.258 65.374 63.100 0.027 0.000 0.762 98 P CB -0.072 31.643 31.700 0.025 0.000 0.753 99 G N 2.946 111.764 108.800 0.030 0.000 2.697 99 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.200 99 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.200 99 G C -0.087 174.831 174.900 0.030 0.000 1.106 99 G CA -0.582 44.535 45.100 0.029 0.000 0.748 99 G HN 0.450 8.740 8.290 -0.000 0.000 0.503 100 K N 1.899 122.314 120.400 0.025 0.000 2.404 100 K HA 0.218 4.538 4.320 -0.000 0.000 0.271 100 K C 0.581 177.195 176.600 0.023 0.000 1.130 100 K CA 0.360 56.659 56.287 0.021 0.000 1.181 100 K CB 0.611 33.118 32.500 0.011 0.000 0.840 100 K HN 0.725 8.975 8.250 -0.000 0.000 0.483 101 V N 6.108 126.041 119.914 0.032 0.000 2.521 101 V HA -0.062 4.058 4.120 -0.000 0.000 0.286 101 V C 1.191 177.282 176.094 -0.004 0.000 1.034 101 V CA -0.195 62.131 62.300 0.044 0.000 1.045 101 V CB 0.356 32.226 31.823 0.079 0.000 0.974 101 V HN 0.524 8.714 8.190 -0.000 0.000 0.480 102 L N 6.829 128.036 121.223 -0.026 0.000 2.121 102 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 102 L C 0.496 177.122 176.870 -0.407 0.000 1.077 102 L CA 1.440 56.148 54.840 -0.220 0.000 0.766 102 L CB -1.344 40.639 42.059 -0.128 0.000 0.931 102 L HN 0.697 8.927 8.230 -0.000 0.000 0.452 103 Y N -1.271 118.996 120.300 -0.055 0.000 2.753 103 Y HA 0.634 5.184 4.550 -0.000 0.000 0.324 103 Y C 0.020 176.034 175.900 0.190 0.000 1.147 103 Y CA -1.202 56.897 58.100 -0.003 0.000 1.173 103 Y CB 1.145 39.492 38.460 -0.190 0.000 1.361 103 Y HN -0.051 8.229 8.280 -0.000 0.000 0.545 104 E N 0.325 120.842 120.200 0.529 0.000 2.390 104 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 104 E C -1.648 175.224 176.600 0.453 0.000 0.992 104 E CA -0.891 55.852 56.400 0.571 0.000 0.790 104 E CB 3.184 33.227 29.700 0.572 0.000 1.248 104 E HN 0.507 8.867 8.360 -0.000 0.000 0.447 105 M N 0.885 120.709 119.600 0.372 0.000 2.755 105 M HA 0.369 4.849 4.480 -0.000 0.000 0.298 105 M C -0.878 175.520 176.300 0.164 0.000 1.251 105 M CA 0.132 55.529 55.300 0.161 0.000 0.817 105 M CB 1.791 34.407 32.600 0.027 0.000 1.760 105 M HN 0.548 8.838 8.290 -0.000 0.000 0.473 106 D N -1.013 119.436 120.400 0.081 0.000 1.664 106 D HA 0.161 4.801 4.640 -0.000 0.000 0.621 106 D C 0.781 177.133 176.300 0.086 0.000 0.872 106 D CA 0.709 54.782 54.000 0.122 0.000 1.120 106 D CB -0.035 40.789 40.800 0.040 0.000 1.606 106 D HN 0.710 9.080 8.370 -0.000 0.000 0.511 107 G N 1.003 109.809 108.800 0.009 0.000 3.374 107 G HA2 0.439 4.399 3.960 -0.000 0.000 0.252 107 G HA3 0.439 4.399 3.960 -0.000 0.000 0.252 107 G C -0.212 174.685 174.900 -0.005 0.000 1.326 107 G CA 0.489 45.590 45.100 0.002 0.000 1.133 107 G HN 0.391 8.681 8.290 -0.000 0.000 0.528 108 V N -0.703 119.214 119.914 0.005 0.000 2.859 108 V HA 0.330 4.450 4.120 -0.000 0.000 0.257 108 V C -2.627 173.419 176.094 -0.079 0.000 1.691 108 V CA -1.440 60.837 62.300 -0.038 0.000 0.901 108 V CB 2.281 34.053 31.823 -0.085 0.000 1.246 108 V HN 0.131 8.321 8.190 -0.000 0.000 0.466 109 P HA 0.200 4.620 4.420 -0.000 0.000 0.272 109 P C -0.580 176.515 177.300 -0.342 0.000 1.248 109 P CA -0.110 62.955 63.100 -0.058 0.000 0.799 109 P CB 0.251 31.962 31.700 0.017 0.000 0.997 110 E N 0.319 120.304 120.200 -0.358 0.000 1.833 110 E HA 0.013 4.363 4.350 -0.000 0.000 0.258 110 E C 0.138 176.592 176.600 -0.243 0.000 1.257 110 E CA 0.023 56.169 56.400 -0.424 0.000 1.003 110 E CB -0.030 29.635 29.700 -0.059 0.000 1.068 110 E HN 0.356 8.716 8.360 -0.000 0.000 0.422 111 E N 2.618 122.641 120.200 -0.295 0.000 2.763 111 E HA -0.075 4.275 4.350 -0.000 0.000 0.282 111 E C 0.716 177.173 176.600 -0.238 0.000 1.124 111 E CA -0.333 55.934 56.400 -0.222 0.000 2.045 111 E CB -0.681 28.935 29.700 -0.141 0.000 2.468 111 E HN 0.341 8.701 8.360 -0.000 0.000 1.058 112 L N 1.062 122.161 121.223 -0.207 0.000 2.551 112 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 112 L C 1.463 178.179 176.870 -0.256 0.000 1.153 112 L CA 1.774 56.500 54.840 -0.189 0.000 0.851 112 L CB -0.798 41.178 42.059 -0.137 0.000 0.959 112 L HN 0.408 8.638 8.230 -0.000 0.000 0.451 113 A N 0.070 122.671 122.820 -0.365 0.000 1.881 113 A HA -0.106 4.214 4.320 -0.000 0.000 0.210 113 A C 2.389 179.604 177.584 -0.614 0.000 1.239 113 A CA 0.650 52.388 52.037 -0.499 0.000 0.629 113 A CB -0.465 18.134 19.000 -0.667 0.000 0.906 113 A HN 0.350 8.500 8.150 -0.000 0.000 0.460 114 R N -0.362 119.715 120.500 -0.703 0.000 2.096 114 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 114 R C 1.928 177.894 176.300 -0.557 0.000 1.127 114 R CA 1.590 57.034 56.100 -1.093 0.000 0.968 114 R CB -0.145 29.395 30.300 -1.267 0.000 0.861 114 R HN 0.530 8.800 8.270 -0.000 0.000 0.440 115 E N -0.122 119.854 120.200 -0.373 0.000 2.274 115 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 115 E C 1.439 177.958 176.600 -0.135 0.000 0.996 115 E CA 0.888 57.159 56.400 -0.215 0.000 0.840 115 E CB 0.197 29.793 29.700 -0.173 0.000 0.772 115 E HN 0.471 8.831 8.360 -0.000 0.000 0.491 116 A N 0.039 122.765 122.820 -0.157 0.000 2.119 116 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 116 A C 1.209 178.909 177.584 0.192 0.000 1.152 116 A CA 0.356 52.371 52.037 -0.037 0.000 0.708 116 A CB -0.249 18.703 19.000 -0.080 0.000 0.805 116 A HN 0.117 8.267 8.150 -0.000 0.000 0.460 117 F N -0.376 119.521 119.950 -0.088 0.000 2.664 117 F HA 0.274 4.801 4.527 -0.000 0.000 0.301 117 F C 1.761 177.521 175.800 -0.066 0.000 1.126 117 F CA 0.003 57.973 58.000 -0.049 0.000 1.373 117 F CB 0.168 39.216 39.000 0.080 0.000 1.042 117 F HN 0.155 8.455 8.300 -0.000 0.000 0.535 118 K N 0.021 120.470 120.400 0.082 0.000 2.365 118 K HA 0.199 4.519 4.320 -0.000 0.000 0.195 118 K C 1.427 178.027 176.600 -0.000 0.000 1.079 118 K CA 0.307 56.603 56.287 0.014 0.000 0.979 118 K CB 0.297 32.775 32.500 -0.037 0.000 0.929 118 K HN 0.336 8.586 8.250 -0.000 0.000 0.523 119 L N 0.422 121.643 121.223 -0.002 0.000 2.741 119 L HA 0.222 4.562 4.340 -0.000 0.000 0.237 119 L C 1.042 177.894 176.870 -0.030 0.000 1.178 119 L CA 0.117 54.947 54.840 -0.017 0.000 0.973 119 L CB 0.300 42.346 42.059 -0.022 0.000 1.255 119 L HN 0.060 8.290 8.230 -0.000 0.000 0.498 120 A N -1.572 121.225 122.820 -0.039 0.000 2.048 120 A HA 0.363 4.683 4.320 -0.000 0.000 0.197 120 A C 2.083 179.598 177.584 -0.114 0.000 1.486 120 A CA 0.636 52.605 52.037 -0.112 0.000 1.029 120 A CB -0.184 18.692 19.000 -0.208 0.000 1.101 120 A HN 0.279 8.429 8.150 -0.000 0.000 0.470 121 A N 0.540 123.321 122.820 -0.064 0.000 1.940 121 A HA 0.181 4.501 4.320 -0.000 0.000 0.219 121 A C 2.141 179.717 177.584 -0.014 0.000 1.176 121 A CA 1.910 53.929 52.037 -0.030 0.000 0.631 121 A CB -0.826 18.186 19.000 0.020 0.000 0.814 121 A HN 1.222 9.372 8.150 -0.000 0.000 0.446 122 A N -1.080 121.731 122.820 -0.014 0.000 2.255 122 A HA 0.057 4.377 4.320 -0.000 0.000 0.206 122 A C 1.545 179.122 177.584 -0.012 0.000 1.193 122 A CA 0.929 52.961 52.037 -0.009 0.000 0.794 122 A CB -0.176 18.818 19.000 -0.010 0.000 0.794 122 A HN 0.346 8.496 8.150 -0.000 0.000 0.481 123 K N -0.620 119.769 120.400 -0.018 0.000 2.355 123 K HA 0.324 4.644 4.320 -0.000 0.000 0.198 123 K C 0.110 176.712 176.600 0.004 0.000 1.039 123 K CA 0.084 56.363 56.287 -0.013 0.000 1.075 123 K CB 0.142 32.628 32.500 -0.023 0.000 0.870 123 K HN 0.455 8.705 8.250 -0.000 0.000 0.540 124 L N 2.213 123.443 121.223 0.011 0.000 2.416 124 L HA 0.264 4.604 4.340 -0.000 0.000 0.262 124 L C -1.404 175.479 176.870 0.022 0.000 1.093 124 L CA -1.540 53.318 54.840 0.029 0.000 0.801 124 L CB 0.584 42.669 42.059 0.043 0.000 1.191 124 L HN -0.140 8.090 8.230 -0.000 0.000 0.459 125 P HA 0.277 4.697 4.420 -0.000 0.000 0.269 125 P C -0.929 176.386 177.300 0.025 0.000 1.478 125 P CA 0.129 63.242 63.100 0.022 0.000 1.045 125 P CB 0.112 31.825 31.700 0.022 0.000 1.512 126 I N -2.978 117.609 120.570 0.029 0.000 2.685 126 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 126 I C -0.304 175.834 176.117 0.036 0.000 1.292 126 I CA -1.971 59.348 61.300 0.031 0.000 1.050 126 I CB 1.209 39.228 38.000 0.032 0.000 1.301 126 I HN -0.224 7.986 8.210 -0.000 0.000 0.425 127 K N 2.795 123.215 120.400 0.034 0.000 2.543 127 K HA 0.299 4.619 4.320 -0.000 0.000 0.279 127 K C -0.223 176.408 176.600 0.052 0.000 1.001 127 K CA 0.311 56.622 56.287 0.041 0.000 1.088 127 K CB -0.497 32.025 32.500 0.038 0.000 0.863 127 K HN 0.841 9.091 8.250 -0.000 0.000 0.488 128 T N -0.531 114.061 114.554 0.064 0.000 2.900 128 T HA 0.355 4.705 4.350 -0.000 0.000 0.295 128 T C -0.439 174.330 174.700 0.115 0.000 1.044 128 T CA -0.874 61.276 62.100 0.083 0.000 0.995 128 T CB 2.087 71.005 68.868 0.082 0.000 1.072 128 T HN 0.579 8.819 8.240 -0.000 0.000 0.473 129 T N 0.836 115.473 114.554 0.139 0.000 2.940 129 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 129 T C -1.332 173.539 174.700 0.286 0.000 1.045 129 T CA -0.693 61.519 62.100 0.186 0.000 1.018 129 T CB 0.814 69.768 68.868 0.143 0.000 1.151 129 T HN 0.521 8.761 8.240 -0.000 0.000 0.529 130 F N 2.861 122.898 119.950 0.145 0.000 2.396 130 F HA 0.603 5.130 4.527 0.000 0.000 0.343 130 F C -0.474 175.440 175.800 0.190 0.000 1.104 130 F CA -0.609 57.510 58.000 0.200 0.000 1.161 130 F CB 0.622 39.722 39.000 0.167 0.000 1.146 130 F HN 0.196 8.496 8.300 -0.000 0.000 0.522 131 V N 5.270 124.928 119.914 -0.427 0.000 2.628 131 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 131 V C 0.295 176.118 176.094 -0.451 0.000 1.045 131 V CA -0.254 61.869 62.300 -0.296 0.000 0.905 131 V CB 1.487 33.259 31.823 -0.085 0.000 0.997 131 V HN 0.957 9.147 8.190 -0.000 0.000 0.436 132 T N 1.047 115.451 114.554 -0.250 0.000 3.685 132 T HA 0.286 4.636 4.350 -0.000 0.000 0.215 132 T C 0.963 175.461 174.700 -0.336 0.000 0.797 132 T CA 0.733 62.669 62.100 -0.273 0.000 1.962 132 T CB 0.502 69.290 68.868 -0.133 0.000 2.541 132 T HN 0.641 8.881 8.240 -0.000 0.000 0.359 133 K N -0.656 119.582 120.400 -0.269 0.000 2.735 133 K HA 0.231 4.551 4.320 -0.000 0.000 0.197 133 K C -0.862 175.661 176.600 -0.129 0.000 1.468 133 K CA 0.482 56.630 56.287 -0.231 0.000 1.109 133 K CB 0.650 32.972 32.500 -0.297 0.000 1.732 133 K HN 0.634 8.884 8.250 -0.000 0.000 0.541 134 T N 1.119 115.610 114.554 -0.106 0.000 0.567 134 T HA -0.095 4.255 4.350 -0.000 0.000 0.771 134 T C 0.445 175.109 174.700 -0.060 0.000 0.992 134 T CA 0.272 62.332 62.100 -0.067 0.000 4.062 134 T CB -0.496 68.339 68.868 -0.055 0.000 2.294 134 T HN 0.118 8.358 8.240 -0.000 0.000 0.396 135 V N 4.325 124.212 119.914 -0.046 0.000 2.205 135 V HA 0.029 4.149 4.120 -0.000 0.000 0.160 135 V C 1.726 177.796 176.094 -0.040 0.000 0.831 135 V CA 1.494 63.770 62.300 -0.040 0.000 1.186 135 V CB -0.193 31.613 31.823 -0.028 0.000 0.727 135 V HN 0.909 9.099 8.190 -0.000 0.000 0.457 136 M N 0.000 119.580 119.600 -0.033 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 136 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 136 M HN 0.000 8.290 8.290 -0.000 0.000 0.411