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 2l53_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N -1.613 118.777 120.400 -0.017 0.000 2.340 2 D HA -0.025 4.603 4.640 -0.021 0.000 0.217 2 D C -0.817 175.467 176.300 -0.027 0.000 1.081 2 D CA 0.439 54.426 54.000 -0.021 0.000 0.842 2 D CB 0.725 41.513 40.800 -0.020 0.000 0.934 2 D HN 0.023 8.384 8.370 -0.016 0.000 0.511 3 Q N -4.315 115.470 119.800 -0.025 0.000 2.522 3 Q HA 0.018 4.460 4.340 -0.042 -0.128 0.285 3 Q C -1.876 174.111 176.000 -0.022 0.000 0.982 3 Q CA -1.279 54.506 55.803 -0.031 0.000 0.805 3 Q CB 1.770 30.489 28.738 -0.031 0.000 1.457 3 Q HN -0.845 7.332 8.270 -0.019 0.082 0.394 4 L N 1.702 122.909 121.223 -0.027 0.000 2.466 4 L HA 0.148 4.500 4.340 0.021 0.000 0.257 4 L C -0.061 176.808 176.870 -0.003 0.000 1.189 4 L CA 0.802 55.640 54.840 -0.003 0.000 0.813 4 L CB 0.824 42.874 42.059 -0.015 0.000 1.118 4 L HN -0.021 8.181 8.230 -0.047 0.000 0.471 5 T N -2.615 111.946 114.554 0.011 0.000 2.916 5 T HA 0.322 4.669 4.350 -0.005 0.000 0.292 5 T C 0.497 175.199 174.700 0.004 0.000 1.064 5 T CA -1.671 60.430 62.100 0.001 0.000 1.011 5 T CB 2.398 71.263 68.868 -0.004 0.000 1.152 5 T HN -0.391 7.869 8.240 0.034 0.000 0.510 6 E N 1.544 121.745 120.200 0.001 0.000 2.110 6 E HA -0.376 3.986 4.350 0.021 0.000 0.193 6 E C 1.991 178.591 176.600 0.000 0.000 0.988 6 E CA 3.757 60.162 56.400 0.009 0.000 0.804 6 E CB -0.356 29.349 29.700 0.009 0.000 0.745 6 E HN 0.506 8.865 8.360 -0.002 0.000 0.458 7 E N -2.883 117.305 120.200 -0.019 0.000 2.274 7 E HA -0.256 4.073 4.350 -0.034 0.000 0.194 7 E C 1.748 178.289 176.600 -0.098 0.000 0.996 7 E CA 2.340 58.714 56.400 -0.043 0.000 0.840 7 E CB -0.958 28.719 29.700 -0.038 0.000 0.772 7 E HN 0.407 8.745 8.360 -0.016 0.013 0.491 8 Q N -1.541 118.194 119.800 -0.108 0.000 2.089 8 Q HA -0.107 3.979 4.340 -0.424 0.000 0.195 8 Q C 2.231 178.062 176.000 -0.282 0.000 0.963 8 Q CA 1.827 57.471 55.803 -0.265 0.000 0.834 8 Q CB 0.586 29.278 28.738 -0.075 0.000 0.906 8 Q HN -0.731 7.375 8.270 -0.051 0.134 0.452 9 I N 0.368 120.950 120.570 0.020 0.000 2.264 9 I HA -0.540 3.856 4.170 0.377 0.000 0.248 9 I C 1.527 177.768 176.117 0.206 0.000 1.111 9 I CA 3.899 65.312 61.300 0.189 0.000 1.382 9 I CB -0.414 37.658 38.000 0.119 0.000 1.060 9 I HN 0.245 8.470 8.210 0.025 0.000 0.418 10 A N -2.294 120.571 122.820 0.074 0.000 2.019 10 A HA -0.302 4.084 4.320 0.110 0.000 0.219 10 A C 1.895 179.497 177.584 0.031 0.000 1.164 10 A CA 3.025 55.099 52.037 0.062 0.000 0.644 10 A CB -1.007 18.002 19.000 0.015 0.000 0.805 10 A HN -0.061 8.093 8.150 0.025 0.010 0.449 11 E N -1.451 118.704 120.200 -0.075 0.000 2.102 11 E HA -0.148 4.184 4.350 -0.029 0.000 0.190 11 E C 2.528 179.161 176.600 0.055 0.000 0.971 11 E CA 2.063 58.402 56.400 -0.102 0.000 0.821 11 E CB 0.270 29.800 29.700 -0.283 0.000 0.777 11 E HN -0.665 7.449 8.360 -0.169 0.145 0.460 12 F N -0.783 119.317 119.950 0.251 0.000 2.293 12 F HA -0.225 4.526 4.527 0.373 0.000 0.300 12 F C 1.817 177.909 175.800 0.487 0.000 1.086 12 F CA 1.419 59.662 58.000 0.406 0.000 1.375 12 F CB -0.712 38.553 39.000 0.442 0.000 1.045 12 F HN -0.208 7.977 8.300 -0.191 0.000 0.516 13 K N -0.665 120.053 120.400 0.530 0.000 2.097 13 K HA -0.479 3.629 4.320 -0.354 0.000 0.206 13 K C 1.769 178.403 176.600 0.056 0.000 1.049 13 K CA 4.019 60.347 56.287 0.067 0.000 0.933 13 K CB -0.299 32.192 32.500 -0.016 0.000 0.717 13 K HN 0.184 8.729 8.250 0.513 0.013 0.442 14 E N -1.009 119.258 120.200 0.111 0.000 2.072 14 E HA -0.269 4.090 4.350 0.015 0.000 0.191 14 E C 1.759 178.407 176.600 0.081 0.000 0.985 14 E CA 2.586 59.024 56.400 0.063 0.000 0.801 14 E CB -0.454 29.278 29.700 0.053 0.000 0.750 14 E HN -0.615 7.833 8.360 0.147 0.000 0.452 15 A N -1.432 121.502 122.820 0.189 0.000 1.872 15 A HA -0.162 4.219 4.320 0.102 0.000 0.214 15 A C 2.434 180.155 177.584 0.227 0.000 1.187 15 A CA 2.587 54.752 52.037 0.214 0.000 0.614 15 A CB -0.571 18.639 19.000 0.349 0.000 0.826 15 A HN -0.813 7.496 8.150 0.264 0.000 0.442 16 F N -0.205 119.799 119.950 0.090 0.000 2.171 16 F HA -0.377 4.159 4.527 0.016 0.000 0.300 16 F C 1.319 177.078 175.800 -0.069 0.000 1.090 16 F CA 3.001 60.984 58.000 -0.029 0.000 1.293 16 F CB 0.486 39.427 39.000 -0.098 0.000 1.013 16 F HN 0.112 8.684 8.300 0.453 0.000 0.486 17 S N -2.725 113.011 115.700 0.061 0.000 2.507 17 S HA -0.240 4.215 4.470 -0.025 0.000 0.235 17 S C 0.783 175.296 174.600 -0.145 0.000 0.988 17 S CA 2.904 61.076 58.200 -0.046 0.000 0.944 17 S CB 0.016 63.185 63.200 -0.053 0.000 0.762 17 S HN 0.009 8.379 8.310 0.101 0.000 0.526 18 L N -2.545 118.537 121.223 -0.234 0.000 2.179 18 L HA -0.043 4.128 4.340 -0.281 0.000 0.208 18 L C 0.573 177.129 176.870 -0.523 0.000 1.096 18 L CA 2.030 56.629 54.840 -0.402 0.000 0.779 18 L CB 0.143 41.899 42.059 -0.504 0.000 0.922 18 L HN -0.784 7.185 8.230 -0.186 0.149 0.443 19 F N -4.106 115.702 119.950 -0.237 0.000 2.743 19 F HA 0.017 4.422 4.527 -0.205 0.000 0.297 19 F C 0.921 176.518 175.800 -0.338 0.000 1.131 19 F CA 0.839 58.664 58.000 -0.293 0.000 1.426 19 F CB 0.272 39.047 39.000 -0.374 0.000 1.116 19 F HN -0.883 7.129 8.300 -0.322 0.094 0.583 20 D N 1.024 121.290 120.400 -0.223 0.000 2.745 20 D HA 0.064 4.798 4.640 -0.185 -0.205 0.229 20 D C 1.067 177.310 176.300 -0.094 0.000 1.088 20 D CA -1.379 52.519 54.000 -0.170 0.000 1.054 20 D CB -1.766 38.964 40.800 -0.118 0.000 1.132 20 D HN -0.356 7.717 8.370 -0.245 0.150 0.464 21 K N 1.663 122.017 120.400 -0.077 0.000 2.283 21 K HA -0.171 4.111 4.320 -0.065 0.000 0.202 21 K C 0.829 177.407 176.600 -0.037 0.000 1.048 21 K CA 2.117 58.371 56.287 -0.055 0.000 0.948 21 K CB -0.283 32.194 32.500 -0.038 0.000 0.742 21 K HN -0.042 8.087 8.250 -0.077 0.075 0.458 22 D N -2.370 118.012 120.400 -0.029 0.000 2.305 22 D HA 0.006 4.638 4.640 -0.013 0.000 0.206 22 D C 0.749 177.044 176.300 -0.009 0.000 0.974 22 D CA 0.681 54.673 54.000 -0.014 0.000 0.871 22 D CB 0.379 41.176 40.800 -0.005 0.000 0.947 22 D HN -0.197 8.108 8.370 -0.037 0.042 0.516 23 G N -0.281 108.512 108.800 -0.012 0.000 2.162 23 G HA2 -0.393 3.661 3.960 -0.010 0.000 0.260 23 G HA3 -0.393 3.563 3.960 -0.006 0.000 0.260 23 G C 0.227 175.137 174.900 0.016 0.000 0.976 23 G CA 0.640 45.737 45.100 -0.004 0.000 0.655 23 G HN -0.372 7.842 8.290 -0.023 0.062 0.533 24 D N 1.014 121.432 120.400 0.029 0.000 2.349 24 D HA 0.031 4.695 4.640 0.039 0.000 0.215 24 D C 0.815 177.164 176.300 0.082 0.000 1.016 24 D CA -0.477 53.551 54.000 0.047 0.000 0.870 24 D CB 0.494 41.320 40.800 0.043 0.000 0.917 24 D HN -0.247 8.130 8.370 0.021 0.006 0.524 25 G N -0.781 108.086 108.800 0.112 0.000 2.131 25 G HA2 -0.367 3.812 3.960 0.227 0.000 0.201 25 G HA3 -0.367 3.699 3.960 0.177 0.000 0.201 25 G C -1.426 173.690 174.900 0.360 0.000 1.000 25 G CA 0.067 45.293 45.100 0.210 0.000 0.680 25 G HN -0.288 8.422 8.290 0.082 -0.371 0.514 26 T N -2.929 111.772 114.554 0.246 0.000 2.907 26 T HA 0.984 5.769 4.350 0.452 -0.163 0.292 26 T C -1.378 173.309 174.700 -0.021 0.000 1.043 26 T CA -2.445 59.792 62.100 0.229 0.000 1.003 26 T CB 2.870 71.820 68.868 0.135 0.000 1.084 26 T HN -0.726 7.772 8.240 0.132 -0.178 0.483 27 I N -4.185 116.336 120.570 -0.080 0.000 2.910 27 I HA 0.682 4.732 4.170 -0.201 0.000 0.310 27 I C -1.212 174.864 176.117 -0.069 0.000 1.043 27 I CA -2.990 58.186 61.300 -0.208 0.000 1.053 27 I CB 3.926 41.657 38.000 -0.449 0.000 1.242 27 I HN 0.660 8.955 8.210 0.141 0.000 0.452 28 T N -2.393 112.113 114.554 -0.079 0.000 2.849 28 T HA 0.285 4.772 4.350 -0.017 -0.148 0.284 28 T C 2.232 176.902 174.700 -0.050 0.000 1.004 28 T CA -1.606 60.467 62.100 -0.045 0.000 1.021 28 T CB 1.540 70.383 68.868 -0.042 0.000 1.013 28 T HN 0.012 8.187 8.240 -0.109 0.000 0.527 29 T N 0.084 114.624 114.554 -0.024 0.000 2.881 29 T HA -0.378 3.967 4.350 -0.009 0.000 0.270 29 T C 1.730 176.404 174.700 -0.043 0.000 1.068 29 T CA 3.981 66.070 62.100 -0.020 0.000 1.131 29 T CB -0.454 68.411 68.868 -0.005 0.000 0.871 29 T HN 0.030 8.261 8.240 -0.014 0.000 0.479 30 K N -1.162 119.206 120.400 -0.054 0.000 2.228 30 K HA -0.117 4.169 4.320 -0.058 0.000 0.202 30 K C 1.255 177.785 176.600 -0.117 0.000 1.051 30 K CA 2.317 58.564 56.287 -0.066 0.000 0.960 30 K CB -0.960 31.512 32.500 -0.047 0.000 0.743 30 K HN 0.149 8.353 8.250 -0.045 0.019 0.458 31 E N -0.386 119.717 120.200 -0.162 0.000 2.358 31 E HA -0.132 4.015 4.350 -0.339 0.000 0.195 31 E C 1.579 177.942 176.600 -0.396 0.000 1.010 31 E CA 1.649 57.859 56.400 -0.316 0.000 0.856 31 E CB -0.246 29.266 29.700 -0.313 0.000 0.795 31 E HN -0.741 7.446 8.360 -0.127 0.098 0.504 32 L N -0.159 120.933 121.223 -0.220 0.000 2.012 32 L HA -0.237 4.015 4.340 -0.147 0.000 0.210 32 L C 1.466 178.264 176.870 -0.121 0.000 1.073 32 L CA 4.198 58.961 54.840 -0.129 0.000 0.748 32 L CB -0.801 41.248 42.059 -0.017 0.000 0.891 32 L HN -0.559 7.551 8.230 -0.153 0.028 0.431 33 G N -6.292 102.440 108.800 -0.112 0.000 2.509 33 G HA2 -0.275 3.654 3.960 -0.052 0.000 0.218 33 G HA3 -0.275 3.644 3.960 -0.069 0.000 0.218 33 G C 0.344 175.170 174.900 -0.123 0.000 1.124 33 G CA 1.974 47.022 45.100 -0.086 0.000 0.776 33 G HN 0.364 8.591 8.290 -0.105 0.000 0.547 34 T N 2.222 116.634 114.554 -0.237 0.000 2.781 34 T HA -0.212 4.047 4.350 -0.151 0.000 0.252 34 T C 1.115 175.607 174.700 -0.348 0.000 1.039 34 T CA 4.296 66.216 62.100 -0.300 0.000 1.147 34 T CB 0.166 68.766 68.868 -0.446 0.000 0.865 34 T HN -0.941 6.962 8.240 -0.290 0.163 0.423 35 V N 2.665 122.225 119.914 -0.591 0.000 2.407 35 V HA -0.376 3.611 4.120 -0.220 0.000 0.248 35 V C 1.248 177.349 176.094 0.011 0.000 1.055 35 V CA 3.571 65.657 62.300 -0.358 0.000 1.049 35 V CB -0.280 31.256 31.823 -0.477 0.000 0.662 35 V HN 0.272 8.014 8.190 -0.747 0.000 0.455 36 M N -3.078 116.545 119.600 0.039 0.000 2.229 36 M HA -0.386 4.197 4.480 0.172 0.000 0.264 36 M C 2.068 178.408 176.300 0.066 0.000 1.063 36 M CA 4.189 59.551 55.300 0.104 0.000 1.114 36 M CB -0.396 32.252 32.600 0.080 0.000 1.387 36 M HN -0.382 7.889 8.290 -0.031 0.000 0.420 37 R N -0.978 119.541 120.500 0.032 0.000 2.127 37 R HA -0.068 4.496 4.340 0.042 -0.198 0.217 37 R C 3.351 179.692 176.300 0.069 0.000 1.074 37 R CA 2.679 58.801 56.100 0.038 0.000 0.991 37 R CB 0.041 30.349 30.300 0.013 0.000 0.895 37 R HN -0.613 7.653 8.270 -0.007 0.000 0.450 38 S N 1.119 116.873 115.700 0.091 0.000 2.447 38 S HA -0.222 4.320 4.470 0.121 0.000 0.233 38 S C 1.260 175.959 174.600 0.166 0.000 1.006 38 S CA 2.630 60.917 58.200 0.145 0.000 0.957 38 S CB -0.138 63.203 63.200 0.234 0.000 0.773 38 S HN 0.118 8.463 8.310 0.058 0.000 0.507 39 L N -1.336 119.997 121.223 0.183 0.000 2.610 39 L HA -0.077 4.405 4.340 0.236 0.000 0.232 39 L C 0.589 177.557 176.870 0.163 0.000 1.149 39 L CA 0.419 55.389 54.840 0.217 0.000 0.872 39 L CB 0.129 42.355 42.059 0.279 0.000 0.992 39 L HN -0.613 7.686 8.230 0.165 0.030 0.447 40 G N -2.443 106.427 108.800 0.116 0.000 2.176 40 G HA2 -0.392 3.613 3.960 0.075 0.000 0.232 40 G HA3 -0.392 3.623 3.960 0.091 0.000 0.232 40 G C -0.204 174.737 174.900 0.069 0.000 0.986 40 G CA -0.386 44.767 45.100 0.088 0.000 0.643 40 G HN -0.333 7.830 8.290 0.110 0.193 0.522 41 Q N -0.011 119.829 119.800 0.065 0.000 2.237 41 Q HA 0.095 4.458 4.340 0.039 0.000 0.219 41 Q C -1.147 174.872 176.000 0.031 0.000 0.999 41 Q CA -1.020 54.808 55.803 0.042 0.000 0.959 41 Q CB 1.242 29.999 28.738 0.031 0.000 1.173 41 Q HN -0.551 7.715 8.270 0.078 0.050 0.527 42 N N -0.922 117.790 118.700 0.020 0.000 2.666 42 N HA 0.240 4.989 4.740 0.014 0.000 0.253 42 N C -2.126 173.388 175.510 0.006 0.000 1.621 42 N CA -1.868 51.190 53.050 0.014 0.000 0.785 42 N CB 0.364 38.860 38.487 0.015 0.000 1.332 42 N HN 0.263 8.653 8.380 0.017 0.000 0.514 43 P HA 0.134 4.552 4.420 -0.004 0.000 0.272 43 P C -0.648 176.650 177.300 -0.003 0.000 1.230 43 P CA -0.535 62.563 63.100 -0.003 0.000 0.788 43 P CB 0.428 32.123 31.700 -0.007 0.000 0.949 44 T N -2.214 112.337 114.554 -0.005 0.000 2.813 44 T HA -0.063 4.284 4.350 -0.004 0.000 0.297 44 T C 1.350 176.046 174.700 -0.007 0.000 1.036 44 T CA -0.582 61.515 62.100 -0.005 0.000 1.044 44 T CB 1.470 70.335 68.868 -0.005 0.000 0.993 44 T HN -0.179 8.057 8.240 -0.006 0.000 0.535 45 E N 2.001 122.197 120.200 -0.007 0.000 2.118 45 E HA -0.346 3.998 4.350 -0.010 0.000 0.195 45 E C 2.332 178.927 176.600 -0.008 0.000 0.992 45 E CA 3.618 60.013 56.400 -0.008 0.000 0.804 45 E CB -0.866 28.830 29.700 -0.008 0.000 0.741 45 E HN 0.633 8.989 8.360 -0.006 0.000 0.458 46 A N -0.475 122.341 122.820 -0.007 0.000 1.898 46 A HA -0.137 4.179 4.320 -0.007 0.000 0.216 46 A C 2.524 180.103 177.584 -0.008 0.000 1.181 46 A CA 3.019 55.052 52.037 -0.007 0.000 0.620 46 A CB -0.761 18.235 19.000 -0.006 0.000 0.819 46 A HN 0.166 8.300 8.150 -0.006 0.012 0.442 47 E N -1.003 119.192 120.200 -0.009 0.000 2.072 47 E HA -0.288 4.055 4.350 -0.012 0.000 0.191 47 E C 2.631 179.224 176.600 -0.011 0.000 0.985 47 E CA 2.576 58.970 56.400 -0.011 0.000 0.801 47 E CB -0.224 29.469 29.700 -0.012 0.000 0.750 47 E HN -0.514 7.842 8.360 -0.008 0.000 0.452 48 L N -1.068 120.150 121.223 -0.009 0.000 2.017 48 L HA -0.370 3.967 4.340 -0.005 0.000 0.208 48 L C 2.373 179.240 176.870 -0.005 0.000 1.073 48 L CA 3.255 58.091 54.840 -0.007 0.000 0.745 48 L CB -0.220 41.833 42.059 -0.010 0.000 0.894 48 L HN 0.389 8.614 8.230 -0.009 0.000 0.432 49 Q N -1.021 118.775 119.800 -0.007 0.000 2.124 49 Q HA -0.370 3.967 4.340 -0.004 0.000 0.202 49 Q C 2.164 178.161 176.000 -0.004 0.000 0.977 49 Q CA 2.909 58.709 55.803 -0.005 0.000 0.850 49 Q CB -0.582 28.152 28.738 -0.006 0.000 0.901 49 Q HN 0.023 8.288 8.270 -0.008 0.000 0.429 50 D N -0.528 119.868 120.400 -0.007 0.000 2.178 50 D HA -0.260 4.376 4.640 -0.007 0.000 0.202 50 D C 2.047 178.342 176.300 -0.008 0.000 0.974 50 D CA 3.190 57.185 54.000 -0.008 0.000 0.841 50 D CB 0.061 40.855 40.800 -0.010 0.000 0.953 50 D HN -0.234 8.132 8.370 -0.008 0.000 0.478 51 M N -1.701 117.894 119.600 -0.008 0.000 2.319 51 M HA -0.292 4.179 4.480 -0.014 0.000 0.265 51 M C 2.012 178.315 176.300 0.005 0.000 1.068 51 M CA 3.573 58.868 55.300 -0.008 0.000 1.118 51 M CB 0.250 32.843 32.600 -0.012 0.000 1.395 51 M HN -0.668 7.526 8.290 -0.008 0.091 0.435 52 I N -0.528 120.047 120.570 0.008 0.000 2.202 52 I HA -0.619 3.566 4.170 0.025 0.000 0.242 52 I C 1.563 177.686 176.117 0.010 0.000 1.091 52 I CA 3.997 65.305 61.300 0.014 0.000 1.368 52 I CB -0.226 37.780 38.000 0.009 0.000 1.058 52 I HN -0.106 8.017 8.210 0.004 0.089 0.410 53 N N -0.640 118.062 118.700 0.004 0.000 2.272 53 N HA -0.372 4.370 4.740 0.003 0.000 0.185 53 N C 1.165 176.676 175.510 0.001 0.000 1.014 53 N CA 3.226 56.277 53.050 0.002 0.000 0.870 53 N CB -0.226 38.260 38.487 -0.002 0.000 0.975 53 N HN -0.069 8.312 8.380 0.001 0.000 0.433 54 E N -4.469 115.730 120.200 -0.001 0.000 2.427 54 E HA -0.080 4.267 4.350 -0.006 0.000 0.196 54 E C 0.920 177.521 176.600 0.001 0.000 1.028 54 E CA 1.302 57.700 56.400 -0.004 0.000 0.864 54 E CB 0.513 30.206 29.700 -0.013 0.000 0.813 54 E HN -0.569 7.672 8.360 -0.001 0.118 0.514 55 V N -9.305 110.616 119.914 0.012 0.000 3.431 55 V HA 0.221 4.351 4.120 0.017 0.000 0.255 55 V C 0.677 176.787 176.094 0.027 0.000 1.403 55 V CA 0.261 62.575 62.300 0.023 0.000 1.101 55 V CB 1.943 33.791 31.823 0.041 0.000 0.891 55 V HN -0.367 7.658 8.190 0.013 0.173 0.446 56 D N 2.533 122.947 120.400 0.023 0.000 2.325 56 D HA 0.090 4.745 4.640 0.025 0.000 0.234 56 D C 1.248 177.556 176.300 0.014 0.000 1.122 56 D CA -0.771 53.242 54.000 0.020 0.000 0.850 56 D CB -0.007 40.804 40.800 0.017 0.000 0.921 56 D HN 0.210 8.592 8.370 0.020 0.000 0.513 57 A N -0.663 122.164 122.820 0.012 0.000 2.070 57 A HA -0.253 4.070 4.320 0.006 0.000 0.220 57 A C 0.891 178.480 177.584 0.009 0.000 1.159 57 A CA 2.497 54.539 52.037 0.008 0.000 0.656 57 A CB -0.464 18.539 19.000 0.005 0.000 0.800 57 A HN 0.383 8.434 8.150 0.013 0.107 0.453 58 D N -2.212 118.195 120.400 0.012 0.000 2.317 58 D HA -0.055 4.592 4.640 0.011 0.000 0.211 58 D C 0.988 177.296 176.300 0.012 0.000 0.966 58 D CA -0.205 53.803 54.000 0.013 0.000 0.876 58 D CB 0.358 41.168 40.800 0.017 0.000 0.927 58 D HN -0.194 8.146 8.370 0.015 0.039 0.519 59 G N -0.996 107.812 108.800 0.012 0.000 2.143 59 G HA2 -0.412 3.553 3.960 0.009 0.000 0.249 59 G HA3 -0.412 3.553 3.960 0.009 0.000 0.249 59 G C 0.353 175.260 174.900 0.012 0.000 0.981 59 G CA 0.754 45.861 45.100 0.010 0.000 0.665 59 G HN -0.047 8.071 8.290 0.013 0.180 0.528 60 N N 0.327 119.036 118.700 0.016 0.000 2.457 60 N HA -0.077 4.672 4.740 0.015 0.000 0.180 60 N C 1.567 177.087 175.510 0.017 0.000 1.050 60 N CA -0.502 52.559 53.050 0.018 0.000 0.906 60 N CB -0.520 37.981 38.487 0.024 0.000 0.968 60 N HN -0.134 8.209 8.380 0.018 0.048 0.445 61 G N 0.987 109.797 108.800 0.016 0.000 2.162 61 G HA2 -0.420 3.594 3.960 0.010 0.000 0.260 61 G HA3 -0.420 3.545 3.960 0.008 0.000 0.260 61 G C -1.626 173.284 174.900 0.016 0.000 0.976 61 G CA 0.537 45.645 45.100 0.012 0.000 0.655 61 G HN 0.515 9.079 8.290 0.017 -0.264 0.533 62 T N -2.825 111.747 114.554 0.030 0.000 2.896 62 T HA 0.767 5.272 4.350 0.032 -0.136 0.297 62 T C -1.248 173.496 174.700 0.074 0.000 1.108 62 T CA -1.891 60.236 62.100 0.044 0.000 1.004 62 T CB 3.527 72.422 68.868 0.045 0.000 1.159 62 T HN -0.618 7.866 8.240 0.032 -0.225 0.499 63 I N 1.495 122.134 120.570 0.115 0.000 2.478 63 I HA 0.249 4.669 4.170 0.144 -0.163 0.287 63 I C -1.887 174.404 176.117 0.291 0.000 1.042 63 I CA -0.844 60.565 61.300 0.181 0.000 1.067 63 I CB 3.569 41.693 38.000 0.206 0.000 1.233 63 I HN 0.950 9.222 8.210 0.103 0.000 0.431 64 D N 6.708 127.254 120.400 0.243 0.000 2.339 64 D HA 0.271 5.272 4.640 0.350 -0.151 0.245 64 D C 0.995 177.438 176.300 0.239 0.000 1.115 64 D CA 1.454 55.615 54.000 0.268 0.000 0.917 64 D CB 1.228 42.120 40.800 0.153 0.000 1.192 64 D HN 0.383 9.237 8.370 0.169 -0.383 0.428 65 F N 4.603 124.466 119.950 -0.145 0.000 2.087 65 F HA -0.264 3.386 4.527 -1.462 0.000 0.299 65 F C -1.511 174.158 175.800 -0.218 0.000 1.100 65 F CA 4.625 62.227 58.000 -0.662 0.000 1.226 65 F CB -1.930 36.664 39.000 -0.676 0.000 0.983 65 F HN -0.131 8.341 8.300 0.287 0.000 0.479 66 P HA -0.216 3.933 4.420 -0.453 0.000 0.220 66 P C 1.546 178.740 177.300 -0.176 0.000 1.148 66 P CA 2.681 65.617 63.100 -0.274 0.000 0.803 66 P CB -0.748 30.873 31.700 -0.132 0.000 0.782 67 E N -1.169 118.998 120.200 -0.056 0.000 2.107 67 E HA -0.246 4.078 4.350 -0.043 0.000 0.191 67 E C 2.201 178.807 176.600 0.010 0.000 0.982 67 E CA 2.370 58.765 56.400 -0.008 0.000 0.809 67 E CB -0.375 29.360 29.700 0.058 0.000 0.756 67 E HN -0.448 7.772 8.360 -0.006 0.137 0.459 68 F N 1.668 121.567 119.950 -0.085 0.000 2.134 68 F HA -0.249 4.267 4.527 -0.018 0.000 0.299 68 F C 0.955 176.638 175.800 -0.195 0.000 1.097 68 F CA 2.635 60.596 58.000 -0.066 0.000 1.264 68 F CB 0.303 39.362 39.000 0.100 0.000 1.001 68 F HN -0.389 8.034 8.300 0.204 0.000 0.479 69 L N -2.877 117.994 121.223 -0.587 0.000 2.201 69 L HA -0.421 3.380 4.340 -0.898 0.000 0.212 69 L C 1.923 178.535 176.870 -0.430 0.000 1.105 69 L CA 2.809 57.254 54.840 -0.657 0.000 0.775 69 L CB -0.749 40.950 42.059 -0.599 0.000 0.913 69 L HN 0.191 8.183 8.230 -0.398 0.000 0.440 70 T N 1.933 116.309 114.554 -0.297 0.000 2.788 70 T HA -0.439 3.803 4.350 -0.180 0.000 0.268 70 T C 1.789 176.362 174.700 -0.210 0.000 1.044 70 T CA 4.577 66.556 62.100 -0.201 0.000 1.139 70 T CB -0.335 68.455 68.868 -0.130 0.000 0.867 70 T HN -0.386 7.584 8.240 -0.263 0.112 0.454 71 M N 0.576 120.023 119.600 -0.254 0.000 2.117 71 M HA -0.411 3.974 4.480 -0.159 0.000 0.262 71 M C 2.053 178.180 176.300 -0.288 0.000 1.065 71 M CA 3.773 58.932 55.300 -0.235 0.000 1.114 71 M CB -0.204 32.264 32.600 -0.221 0.000 1.361 71 M HN -0.739 7.383 8.290 -0.280 0.000 0.408 72 M N -2.188 117.143 119.600 -0.447 0.000 2.200 72 M HA -0.316 3.938 4.480 -0.376 0.000 0.265 72 M C 2.273 178.433 176.300 -0.234 0.000 1.066 72 M CA 0.977 56.018 55.300 -0.431 0.000 1.127 72 M CB -1.726 30.433 32.600 -0.733 0.000 1.379 72 M HN -0.757 7.103 8.290 -0.591 0.075 0.420 73 A N -0.802 121.894 122.820 -0.207 0.000 1.902 73 A HA -0.271 3.996 4.320 -0.088 0.000 0.217 73 A C 2.449 179.975 177.584 -0.097 0.000 1.181 73 A CA 2.796 54.759 52.037 -0.124 0.000 0.623 73 A CB -0.743 18.181 19.000 -0.125 0.000 0.818 73 A HN 0.416 8.406 8.150 -0.267 0.000 0.443 74 R N -4.370 116.064 120.500 -0.109 0.000 2.148 74 R HA -0.254 4.047 4.340 -0.066 0.000 0.227 74 R C 1.341 177.597 176.300 -0.072 0.000 1.103 74 R CA 2.362 58.413 56.100 -0.082 0.000 0.983 74 R CB 0.062 30.312 30.300 -0.083 0.000 0.874 74 R HN -0.347 7.840 8.270 -0.137 0.000 0.451 75 K N -3.535 116.812 120.400 -0.089 0.000 2.228 75 K HA -0.106 4.180 4.320 -0.057 0.000 0.202 75 K C 0.580 177.155 176.600 -0.042 0.000 1.051 75 K CA 0.459 56.705 56.287 -0.069 0.000 0.960 75 K CB 0.259 32.702 32.500 -0.094 0.000 0.743 75 K HN -0.617 7.435 8.250 -0.122 0.125 0.458 76 M N 0.163 119.740 119.600 -0.038 0.000 2.238 76 M HA -0.110 4.367 4.480 -0.004 0.000 0.350 76 M C -0.312 175.977 176.300 -0.020 0.000 1.321 76 M CA 0.086 55.376 55.300 -0.016 0.000 1.097 76 M CB -0.588 32.006 32.600 -0.010 0.000 1.713 76 M HN -0.708 7.549 8.290 -0.055 0.000 0.455 77 K N 2.310 122.702 120.400 -0.013 0.000 2.551 77 K HA 0.124 4.466 4.320 -0.017 -0.033 0.269 77 K C -1.116 175.477 176.600 -0.011 0.000 0.949 77 K CA -0.536 55.742 56.287 -0.014 0.000 0.849 77 K CB 3.062 35.553 32.500 -0.016 0.000 1.411 77 K HN -0.039 8.207 8.250 -0.007 0.000 0.432 78 D N 1.145 121.537 120.400 -0.013 0.000 2.340 78 D HA -0.047 4.586 4.640 -0.012 0.000 0.220 78 D C -0.200 176.092 176.300 -0.013 0.000 1.039 78 D CA 0.125 54.117 54.000 -0.013 0.000 0.866 78 D CB -0.027 40.764 40.800 -0.014 0.000 0.913 78 D HN 0.326 8.688 8.370 -0.014 0.000 0.523 79 T N -0.002 114.544 114.554 -0.012 0.000 2.701 79 T HA -0.138 4.204 4.350 -0.013 0.000 0.303 79 T C 0.107 174.800 174.700 -0.012 0.000 1.030 79 T CA 0.124 62.216 62.100 -0.012 0.000 1.010 79 T CB 0.993 69.854 68.868 -0.011 0.000 1.007 79 T HN -0.728 7.421 8.240 -0.012 0.083 0.532 80 D N 1.382 121.775 120.400 -0.012 0.000 2.368 80 D HA 0.049 4.680 4.640 -0.014 0.000 0.240 80 D C -1.187 175.110 176.300 -0.007 0.000 1.169 80 D CA 0.869 54.863 54.000 -0.011 0.000 0.906 80 D CB 0.531 41.324 40.800 -0.012 0.000 1.187 80 D HN 0.032 8.396 8.370 -0.012 0.000 0.435 81 S N -0.890 114.808 115.700 -0.003 0.000 2.543 81 S HA 0.183 4.655 4.470 0.004 0.000 0.274 81 S C -0.005 174.604 174.600 0.015 0.000 1.149 81 S CA -0.729 57.473 58.200 0.004 0.000 0.866 81 S CB 1.280 64.482 63.200 0.004 0.000 1.111 81 S HN -0.241 8.066 8.310 -0.005 0.000 0.457 82 E N 6.728 126.942 120.200 0.024 0.000 2.097 82 E HA -0.386 4.000 4.350 0.059 0.000 0.196 82 E C 1.485 178.117 176.600 0.053 0.000 1.000 82 E CA 3.940 60.366 56.400 0.044 0.000 0.804 82 E CB -0.077 29.646 29.700 0.039 0.000 0.740 82 E HN 0.657 9.027 8.360 0.017 0.000 0.454 83 E N -3.343 116.878 120.200 0.034 0.000 2.268 83 E HA -0.244 4.131 4.350 0.042 0.000 0.195 83 E C 1.731 178.341 176.600 0.018 0.000 0.995 83 E CA 2.178 58.597 56.400 0.030 0.000 0.836 83 E CB -0.206 29.506 29.700 0.020 0.000 0.763 83 E HN -0.232 8.132 8.360 0.026 0.011 0.491 84 E N -0.068 120.136 120.200 0.007 0.000 2.075 84 E HA -0.085 4.250 4.350 -0.025 0.000 0.190 84 E C 1.909 178.488 176.600 -0.034 0.000 0.969 84 E CA 1.930 58.319 56.400 -0.018 0.000 0.815 84 E CB 0.181 29.868 29.700 -0.021 0.000 0.776 84 E HN -0.427 7.772 8.360 0.011 0.167 0.457 85 I N -0.023 120.540 120.570 -0.011 0.000 2.252 85 I HA -0.472 3.619 4.170 -0.133 0.000 0.245 85 I C 1.885 178.021 176.117 0.031 0.000 1.102 85 I CA 4.231 65.511 61.300 -0.033 0.000 1.385 85 I CB -0.084 37.942 38.000 0.043 0.000 1.064 85 I HN -0.063 8.153 8.210 0.011 0.000 0.414 86 R N -0.985 119.608 120.500 0.156 0.000 2.096 86 R HA -0.384 4.274 4.340 0.530 0.000 0.235 86 R C 1.925 178.321 176.300 0.161 0.000 1.127 86 R CA 2.996 59.262 56.100 0.276 0.000 0.968 86 R CB -0.596 29.826 30.300 0.203 0.000 0.861 86 R HN -0.035 8.306 8.270 0.119 0.000 0.440 87 E N -1.840 118.377 120.200 0.028 0.000 2.150 87 E HA -0.240 4.101 4.350 -0.015 0.000 0.193 87 E C 1.808 178.301 176.600 -0.178 0.000 0.985 87 E CA 2.792 59.162 56.400 -0.050 0.000 0.814 87 E CB -0.660 29.004 29.700 -0.060 0.000 0.752 87 E HN -0.104 8.268 8.360 0.020 0.000 0.466 88 A N -0.033 122.630 122.820 -0.260 0.000 1.877 88 A HA -0.217 3.765 4.320 -0.562 0.000 0.216 88 A C 2.432 179.674 177.584 -0.571 0.000 1.186 88 A CA 2.941 54.688 52.037 -0.483 0.000 0.620 88 A CB -0.901 17.836 19.000 -0.438 0.000 0.822 88 A HN -0.590 7.347 8.150 -0.199 0.094 0.443 89 F N -2.662 117.132 119.950 -0.259 0.000 2.171 89 F HA -0.406 4.036 4.527 -0.143 0.000 0.300 89 F C 2.123 177.590 175.800 -0.556 0.000 1.090 89 F CA 3.822 61.560 58.000 -0.437 0.000 1.293 89 F CB -0.631 37.884 39.000 -0.809 0.000 1.013 89 F HN -0.796 7.318 8.300 -0.309 0.000 0.486 90 R N -0.464 119.939 120.500 -0.162 0.000 2.096 90 R HA -0.322 4.024 4.340 0.010 0.000 0.235 90 R C 1.580 177.820 176.300 -0.100 0.000 1.127 90 R CA 2.963 59.032 56.100 -0.053 0.000 0.968 90 R CB -0.175 30.153 30.300 0.046 0.000 0.861 90 R HN -0.422 7.751 8.270 -0.054 0.064 0.440 91 V N -2.353 117.416 119.914 -0.243 0.000 2.407 91 V HA -0.374 3.648 4.120 -0.164 0.000 0.248 91 V C 1.292 177.262 176.094 -0.206 0.000 1.055 91 V CA 3.061 65.181 62.300 -0.301 0.000 1.049 91 V CB 0.222 31.743 31.823 -0.502 0.000 0.662 91 V HN -0.097 7.913 8.190 -0.300 0.000 0.455 92 F N -4.518 115.406 119.950 -0.044 0.000 2.512 92 F HA -0.047 4.476 4.527 -0.007 0.000 0.296 92 F C 0.885 176.679 175.800 -0.010 0.000 1.110 92 F CA -0.551 57.435 58.000 -0.023 0.000 1.446 92 F CB 0.011 39.001 39.000 -0.017 0.000 1.092 92 F HN -0.955 7.022 8.300 -0.387 0.091 0.554 93 D N 0.310 120.786 120.400 0.127 0.000 2.600 93 D HA 0.009 4.741 4.640 0.153 0.000 0.226 93 D C 0.635 177.002 176.300 0.111 0.000 1.119 93 D CA -1.220 52.859 54.000 0.132 0.000 1.051 93 D CB -1.695 39.213 40.800 0.180 0.000 1.106 93 D HN -0.172 8.221 8.370 0.039 0.000 0.491 94 K N 3.321 123.783 120.400 0.103 0.000 2.362 94 K HA -0.195 4.164 4.320 0.065 0.000 0.200 94 K C 0.930 177.571 176.600 0.068 0.000 1.046 94 K CA 2.268 58.600 56.287 0.077 0.000 0.952 94 K CB -0.327 32.216 32.500 0.072 0.000 0.753 94 K HN -0.246 8.027 8.250 0.120 0.050 0.466 95 D N -2.707 117.741 120.400 0.081 0.000 2.305 95 D HA -0.030 4.644 4.640 0.057 0.000 0.206 95 D C 0.119 176.467 176.300 0.081 0.000 0.974 95 D CA -0.540 53.504 54.000 0.073 0.000 0.871 95 D CB 0.478 41.322 40.800 0.074 0.000 0.947 95 D HN -0.486 7.994 8.370 0.097 -0.052 0.516 96 G N -0.992 107.870 108.800 0.103 0.000 2.147 96 G HA2 -0.379 3.708 3.960 0.123 0.000 0.244 96 G HA3 -0.379 3.631 3.960 0.082 0.000 0.244 96 G C 0.366 175.337 174.900 0.118 0.000 1.005 96 G CA 0.689 45.852 45.100 0.106 0.000 0.713 96 G HN -0.441 7.943 8.290 0.116 -0.024 0.515 97 N N 1.178 119.965 118.700 0.145 0.000 2.457 97 N HA -0.132 4.681 4.740 0.122 0.000 0.180 97 N C 1.415 177.039 175.510 0.189 0.000 1.050 97 N CA 0.073 53.218 53.050 0.158 0.000 0.906 97 N CB 0.620 39.206 38.487 0.165 0.000 0.968 97 N HN -0.521 8.135 8.380 0.158 -0.181 0.445 98 G N -2.643 106.246 108.800 0.147 0.000 2.157 98 G HA2 -0.377 3.487 3.960 -0.159 0.000 0.248 98 G HA3 -0.377 3.457 3.960 -0.209 0.000 0.248 98 G C -1.971 172.648 174.900 -0.468 0.000 0.979 98 G CA 0.543 45.557 45.100 -0.144 0.000 0.650 98 G HN 0.152 8.903 8.290 0.218 -0.330 0.529 99 Y N -3.574 116.754 120.300 0.047 0.000 2.562 99 Y HA 0.613 5.315 4.550 0.030 -0.134 0.345 99 Y C -1.485 174.541 175.900 0.211 0.000 1.045 99 Y CA -1.390 56.758 58.100 0.080 0.000 1.028 99 Y CB 3.726 42.182 38.460 -0.005 0.000 1.297 99 Y HN -1.073 7.347 8.280 0.337 0.063 0.463 100 I N -6.129 114.653 120.570 0.354 0.000 3.170 100 I HA 0.566 4.850 4.170 0.190 0.000 0.312 100 I C -2.161 174.035 176.117 0.132 0.000 1.085 100 I CA -2.957 58.470 61.300 0.211 0.000 0.999 100 I CB 3.707 41.810 38.000 0.172 0.000 1.233 100 I HN 0.212 8.629 8.210 0.345 0.000 0.467 101 S N 0.255 116.001 115.700 0.076 0.000 2.632 101 S HA 0.166 4.821 4.470 0.035 -0.163 0.271 101 S C 0.929 175.540 174.600 0.018 0.000 1.260 101 S CA -1.116 57.106 58.200 0.037 0.000 1.010 101 S CB 1.965 65.176 63.200 0.018 0.000 0.965 101 S HN -0.127 8.226 8.310 0.070 0.000 0.534 102 A N 1.898 124.719 122.820 0.001 0.000 1.972 102 A HA -0.329 3.976 4.320 -0.024 0.000 0.219 102 A C 1.244 178.825 177.584 -0.004 0.000 1.169 102 A CA 3.452 55.482 52.037 -0.012 0.000 0.635 102 A CB -0.754 18.237 19.000 -0.016 0.000 0.810 102 A HN 0.851 9.001 8.150 0.001 0.000 0.446 103 A N -2.150 120.671 122.820 0.001 0.000 1.902 103 A HA -0.336 3.991 4.320 0.013 0.000 0.217 103 A C 1.961 179.555 177.584 0.016 0.000 1.181 103 A CA 2.885 54.926 52.037 0.006 0.000 0.623 103 A CB -0.818 18.179 19.000 -0.005 0.000 0.818 103 A HN -0.071 8.065 8.150 -0.001 0.014 0.443 104 E N -0.382 119.820 120.200 0.002 0.000 2.051 104 E HA -0.300 4.039 4.350 -0.018 0.000 0.192 104 E C 2.012 178.605 176.600 -0.011 0.000 0.991 104 E CA 2.703 59.099 56.400 -0.007 0.000 0.799 104 E CB -0.291 29.407 29.700 -0.003 0.000 0.748 104 E HN -0.430 7.931 8.360 0.001 0.000 0.449 105 L N -0.142 121.079 121.223 -0.004 0.000 2.046 105 L HA -0.301 4.030 4.340 -0.015 0.000 0.208 105 L C 1.685 178.546 176.870 -0.016 0.000 1.077 105 L CA 3.330 58.166 54.840 -0.007 0.000 0.747 105 L CB -0.214 41.842 42.059 -0.006 0.000 0.896 105 L HN -0.060 8.173 8.230 0.005 0.000 0.432 106 R N -2.008 118.490 120.500 -0.003 0.000 2.083 106 R HA -0.468 3.864 4.340 -0.013 0.000 0.237 106 R C 2.142 178.437 176.300 -0.008 0.000 1.137 106 R CA 3.664 59.763 56.100 -0.003 0.000 0.951 106 R CB -0.284 30.020 30.300 0.008 0.000 0.851 106 R HN 0.003 8.273 8.270 0.001 0.000 0.434 107 H N 1.711 120.735 119.070 -0.077 0.000 2.321 107 H HA -0.162 4.353 4.556 -0.068 0.000 0.300 107 H C 2.191 177.438 175.328 -0.135 0.000 1.087 107 H CA 3.594 59.588 56.048 -0.090 0.000 1.319 107 H CB 0.253 29.964 29.762 -0.085 0.000 1.379 107 H HN 0.191 8.539 8.280 0.112 0.000 0.501 108 V N -1.283 118.566 119.914 -0.109 0.000 2.913 108 V HA -0.352 3.601 4.120 -0.279 0.000 0.260 108 V C 0.446 176.392 176.094 -0.246 0.000 1.098 108 V CA 2.467 64.586 62.300 -0.302 0.000 1.121 108 V CB -0.180 31.247 31.823 -0.659 0.000 0.714 108 V HN 0.337 8.399 8.190 -0.034 0.108 0.487 109 M N -5.102 114.405 119.600 -0.154 0.000 2.447 109 M HA 0.071 4.503 4.480 -0.080 0.000 0.266 109 M C 1.797 178.035 176.300 -0.104 0.000 1.120 109 M CA 1.021 56.265 55.300 -0.094 0.000 1.166 109 M CB 0.915 33.492 32.600 -0.038 0.000 1.349 109 M HN -0.627 7.548 8.290 -0.129 0.038 0.463 110 T N -3.123 111.347 114.554 -0.139 0.000 3.035 110 T HA -0.083 4.213 4.350 -0.091 0.000 0.259 110 T C 0.823 175.413 174.700 -0.182 0.000 1.078 110 T CA 2.375 64.395 62.100 -0.133 0.000 1.132 110 T CB 0.147 68.948 68.868 -0.112 0.000 0.900 110 T HN -0.006 8.142 8.240 -0.154 0.000 0.480 111 N N -0.240 118.281 118.700 -0.298 0.000 2.420 111 N HA 0.043 4.652 4.740 -0.219 0.000 0.185 111 N C 0.099 175.503 175.510 -0.177 0.000 1.033 111 N CA 1.648 54.518 53.050 -0.300 0.000 0.879 111 N CB 1.597 39.720 38.487 -0.606 0.000 1.071 111 N HN -0.246 7.907 8.380 -0.378 0.000 0.437 112 L N -0.900 120.221 121.223 -0.170 0.000 2.399 112 L HA 0.148 4.454 4.340 -0.056 0.000 0.265 112 L C 0.298 177.137 176.870 -0.052 0.000 1.089 112 L CA 0.010 54.800 54.840 -0.083 0.000 0.802 112 L CB 1.039 43.057 42.059 -0.068 0.000 1.180 112 L HN -0.760 7.329 8.230 -0.235 0.000 0.454 113 G N -1.006 107.786 108.800 -0.015 0.000 2.539 113 G HA2 -0.337 3.626 3.960 0.005 0.000 0.256 113 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.256 113 G C -1.033 173.857 174.900 -0.017 0.000 1.233 113 G CA -0.020 45.076 45.100 -0.007 0.000 0.936 113 G HN 0.025 8.313 8.290 -0.002 0.000 0.571 114 E N 1.010 121.201 120.200 -0.015 0.000 2.366 114 E HA -0.123 4.215 4.350 -0.020 0.000 0.266 114 E C -0.213 176.370 176.600 -0.028 0.000 1.051 114 E CA -0.641 55.748 56.400 -0.019 0.000 0.884 114 E CB 0.484 30.176 29.700 -0.012 0.000 1.006 114 E HN 0.066 8.420 8.360 -0.011 0.000 0.417 115 K N 2.401 122.782 120.400 -0.032 0.000 2.315 115 K HA -0.138 4.270 4.320 -0.058 -0.123 0.291 115 K C -0.112 176.469 176.600 -0.030 0.000 1.074 115 K CA -0.430 55.832 56.287 -0.043 0.000 0.936 115 K CB 0.034 32.507 32.500 -0.045 0.000 1.049 115 K HN 0.111 8.344 8.250 -0.028 0.000 0.471 116 L N 7.464 128.669 121.223 -0.030 0.000 2.456 116 L HA -0.064 4.271 4.340 -0.007 0.000 0.272 116 L C 0.114 176.977 176.870 -0.012 0.000 1.189 116 L CA 0.309 55.141 54.840 -0.014 0.000 0.846 116 L CB 1.098 43.154 42.059 -0.006 0.000 1.111 116 L HN 0.169 8.374 8.230 -0.041 0.000 0.475 117 T N 6.471 121.023 114.554 -0.002 0.000 2.918 117 T HA -0.090 4.257 4.350 -0.006 0.000 0.302 117 T C 0.173 174.874 174.700 0.002 0.000 1.045 117 T CA 0.831 62.930 62.100 -0.001 0.000 1.114 117 T CB 0.783 69.653 68.868 0.003 0.000 0.965 117 T HN -0.207 8.225 8.240 0.002 -0.190 0.540 118 D N 2.529 122.929 120.400 -0.000 0.000 2.178 118 D HA -0.354 4.286 4.640 -0.001 0.000 0.201 118 D C 1.742 178.048 176.300 0.009 0.000 0.980 118 D CA 3.810 57.811 54.000 0.002 0.000 0.842 118 D CB -0.021 40.778 40.800 -0.001 0.000 0.948 118 D HN 0.457 8.825 8.370 -0.003 0.000 0.472 119 E N -3.715 116.492 120.200 0.011 0.000 2.274 119 E HA -0.225 4.135 4.350 0.016 0.000 0.194 119 E C 1.809 178.424 176.600 0.025 0.000 0.996 119 E CA 2.416 58.825 56.400 0.016 0.000 0.840 119 E CB -0.613 29.095 29.700 0.014 0.000 0.772 119 E HN 0.563 8.909 8.360 0.008 0.019 0.491 120 E N -0.259 119.956 120.200 0.026 0.000 2.060 120 E HA -0.152 4.226 4.350 0.047 0.000 0.189 120 E C 2.168 178.797 176.600 0.048 0.000 0.974 120 E CA 2.173 58.597 56.400 0.040 0.000 0.808 120 E CB 0.405 30.126 29.700 0.035 0.000 0.768 120 E HN -0.571 7.649 8.360 0.019 0.151 0.453 121 V N 1.262 121.195 119.914 0.032 0.000 2.255 121 V HA -0.496 3.645 4.120 0.036 0.000 0.247 121 V C 1.624 177.733 176.094 0.025 0.000 1.051 121 V CA 5.243 67.559 62.300 0.026 0.000 1.018 121 V CB -0.222 31.605 31.823 0.007 0.000 0.641 121 V HN 0.316 8.519 8.190 0.022 0.000 0.445 122 D N -2.397 118.016 120.400 0.021 0.000 2.219 122 D HA -0.328 4.319 4.640 0.011 0.000 0.205 122 D C 1.962 178.279 176.300 0.029 0.000 0.970 122 D CA 3.525 57.536 54.000 0.018 0.000 0.851 122 D CB 0.079 40.888 40.800 0.015 0.000 0.943 122 D HN 0.060 8.334 8.370 0.019 0.107 0.488 123 E N -0.697 119.531 120.200 0.046 0.000 2.076 123 E HA -0.231 4.155 4.350 0.060 0.000 0.190 123 E C 1.959 178.622 176.600 0.104 0.000 0.979 123 E CA 2.632 59.074 56.400 0.069 0.000 0.807 123 E CB -0.298 29.446 29.700 0.073 0.000 0.761 123 E HN -0.806 7.450 8.360 0.045 0.132 0.454 124 M N 0.651 120.320 119.600 0.116 0.000 2.159 124 M HA -0.346 4.341 4.480 0.345 0.000 0.263 124 M C 2.469 178.740 176.300 -0.048 0.000 1.063 124 M CA 3.771 59.162 55.300 0.151 0.000 1.110 124 M CB 0.250 32.946 32.600 0.160 0.000 1.374 124 M HN -0.169 8.178 8.290 0.096 0.000 0.411 125 I N -1.809 118.738 120.570 -0.039 0.000 2.113 125 I HA -0.518 3.575 4.170 -0.127 0.000 0.238 125 I C 1.586 177.669 176.117 -0.056 0.000 1.070 125 I CA 3.232 64.490 61.300 -0.071 0.000 1.332 125 I CB -1.264 36.717 38.000 -0.030 0.000 1.044 125 I HN 0.295 8.507 8.210 0.004 0.000 0.402 126 R N 0.110 120.608 120.500 -0.003 0.000 2.112 126 R HA -0.490 3.854 4.340 0.006 0.000 0.242 126 R C 2.349 178.667 176.300 0.028 0.000 1.137 126 R CA 3.917 60.026 56.100 0.016 0.000 0.944 126 R CB -0.088 30.233 30.300 0.035 0.000 0.857 126 R HN -0.351 7.926 8.270 0.012 0.000 0.435 127 E N -3.714 116.531 120.200 0.074 0.000 2.274 127 E HA -0.159 4.254 4.350 0.106 0.000 0.194 127 E C 1.541 178.208 176.600 0.111 0.000 0.996 127 E CA 1.999 58.482 56.400 0.138 0.000 0.840 127 E CB -0.416 29.448 29.700 0.274 0.000 0.772 127 E HN -0.592 7.825 8.360 0.096 0.000 0.491 128 A N -0.880 121.900 122.820 -0.066 0.000 1.956 128 A HA -0.055 4.241 4.320 -0.040 0.000 0.212 128 A C 0.825 178.364 177.584 -0.075 0.000 1.188 128 A CA 2.364 54.301 52.037 -0.167 0.000 0.675 128 A CB 0.499 19.144 19.000 -0.591 0.000 0.845 128 A HN -0.602 7.439 8.150 -0.124 0.035 0.455 129 D N 0.090 120.450 120.400 -0.066 0.000 2.178 129 D HA -0.155 4.646 4.640 -0.027 -0.177 0.202 129 D C 2.170 178.467 176.300 -0.006 0.000 0.974 129 D CA 3.343 57.325 54.000 -0.031 0.000 0.841 129 D CB 0.321 41.103 40.800 -0.031 0.000 0.953 129 D HN 0.217 8.533 8.370 -0.090 0.000 0.478 130 I N -2.983 117.590 120.570 0.004 0.000 2.252 130 I HA -0.361 3.814 4.170 0.009 0.000 0.245 130 I C 1.357 177.488 176.117 0.022 0.000 1.102 130 I CA 3.746 65.055 61.300 0.015 0.000 1.385 130 I CB 0.166 38.179 38.000 0.023 0.000 1.064 130 I HN -0.544 7.668 8.210 0.003 0.000 0.414 131 D N -1.193 119.228 120.400 0.034 0.000 2.162 131 D HA -0.099 4.566 4.640 0.042 0.000 0.203 131 D C 1.578 177.913 176.300 0.059 0.000 0.967 131 D CA 1.903 55.932 54.000 0.048 0.000 0.840 131 D CB 0.442 41.281 40.800 0.065 0.000 0.972 131 D HN -0.373 8.017 8.370 0.033 0.000 0.482 132 G N -2.837 106.002 108.800 0.066 0.000 3.141 132 G HA2 -0.111 3.945 3.960 0.160 0.000 0.218 132 G HA3 -0.111 4.080 3.960 0.155 -0.139 0.218 132 G C -0.797 174.107 174.900 0.008 0.000 1.170 132 G CA -0.367 44.795 45.100 0.102 0.000 0.769 132 G HN -0.243 8.073 8.290 0.044 0.000 0.546 133 D N -1.243 119.156 120.400 -0.002 0.000 2.746 133 D HA -0.492 4.140 4.640 -0.013 0.000 0.241 133 D C 0.541 176.819 176.300 -0.036 0.000 1.140 133 D CA 0.515 54.501 54.000 -0.023 0.000 0.707 133 D CB -1.596 39.183 40.800 -0.035 0.000 1.034 133 D HN -0.715 7.589 8.370 0.012 0.074 0.423 134 G N -3.046 105.740 108.800 -0.024 0.000 2.234 134 G HA2 -0.542 3.551 3.960 -0.019 0.000 0.235 134 G HA3 -0.542 3.400 3.960 -0.031 0.000 0.235 134 G C -1.070 173.817 174.900 -0.021 0.000 0.997 134 G CA 0.080 45.165 45.100 -0.025 0.000 0.623 134 G HN 0.194 8.475 8.290 -0.014 0.000 0.514 135 Q N -0.813 118.976 119.800 -0.019 0.000 2.241 135 Q HA 0.347 4.701 4.340 0.023 0.000 0.262 135 Q C -0.784 175.256 176.000 0.067 0.000 1.014 135 Q CA -1.578 54.239 55.803 0.023 0.000 0.885 135 Q CB 2.795 31.528 28.738 -0.009 0.000 1.311 135 Q HN -0.737 7.320 8.270 -0.028 0.196 0.461 136 V N 1.934 121.903 119.914 0.091 0.000 2.348 136 V HA -0.004 4.084 4.120 -0.053 0.000 0.270 136 V C -1.405 174.736 176.094 0.079 0.000 1.037 136 V CA -0.334 61.976 62.300 0.016 0.000 0.872 136 V CB 0.645 32.438 31.823 -0.051 0.000 1.002 136 V HN 0.876 9.025 8.190 0.117 0.111 0.464 137 N N 8.075 126.783 118.700 0.012 0.000 3.050 137 N HA 0.008 4.446 4.740 -0.502 0.000 0.289 137 N C 0.424 175.756 175.510 -0.297 0.000 1.209 137 N CA -2.272 50.662 53.050 -0.194 0.000 1.154 137 N CB -1.343 37.128 38.487 -0.026 0.000 1.444 137 N HN 0.590 8.974 8.380 0.006 0.000 0.529 138 Y N 0.576 120.626 120.300 -0.418 0.000 2.274 138 Y HA -0.379 3.806 4.550 -0.608 0.000 0.290 138 Y C 1.100 176.771 175.900 -0.382 0.000 1.145 138 Y CA 2.671 60.387 58.100 -0.639 0.000 1.203 138 Y CB -0.881 36.888 38.460 -1.153 0.000 0.984 138 Y HN -0.398 7.696 8.280 -0.237 0.044 0.533 139 E N -0.680 119.152 120.200 -0.613 0.000 2.153 139 E HA -0.336 3.933 4.350 -0.134 0.000 0.194 139 E C 1.655 178.175 176.600 -0.133 0.000 0.988 139 E CA 2.646 58.833 56.400 -0.355 0.000 0.811 139 E CB -0.793 28.588 29.700 -0.532 0.000 0.746 139 E HN 0.395 8.046 8.360 -1.141 0.024 0.466 140 E N -2.931 117.196 120.200 -0.122 0.000 2.276 140 E HA 0.023 4.356 4.350 -0.027 0.000 0.193 140 E C 1.435 178.066 176.600 0.051 0.000 0.983 140 E CA 1.022 57.405 56.400 -0.028 0.000 0.861 140 E CB 0.804 30.485 29.700 -0.032 0.000 0.817 140 E HN -0.800 7.439 8.360 -0.201 0.000 0.485 141 F N 2.434 122.335 119.950 -0.081 0.000 2.216 141 F HA -0.363 4.164 4.527 -0.001 0.000 0.300 141 F C 1.237 177.078 175.800 0.069 0.000 1.085 141 F CA 3.409 61.396 58.000 -0.022 0.000 1.326 141 F CB 0.271 39.226 39.000 -0.075 0.000 1.027 141 F HN -0.510 7.798 8.300 0.134 0.072 0.497 142 V N -1.869 118.136 119.914 0.152 0.000 2.324 142 V HA -0.660 3.605 4.120 0.243 0.000 0.250 142 V C 1.669 177.771 176.094 0.012 0.000 1.060 142 V CA 4.270 66.668 62.300 0.163 0.000 1.042 142 V CB -0.338 31.628 31.823 0.238 0.000 0.650 142 V HN -0.044 8.259 8.190 0.189 0.000 0.450 143 Q N -2.394 117.400 119.800 -0.010 0.000 2.083 143 Q HA -0.278 4.053 4.340 -0.016 0.000 0.198 143 Q C 2.524 178.480 176.000 -0.074 0.000 0.969 143 Q CA 2.540 58.326 55.803 -0.028 0.000 0.838 143 Q CB 0.084 28.813 28.738 -0.014 0.000 0.900 143 Q HN -0.706 7.445 8.270 0.007 0.123 0.436 144 M N -1.396 118.132 119.600 -0.119 0.000 2.358 144 M HA -0.344 4.085 4.480 -0.086 0.000 0.264 144 M C 2.223 178.396 176.300 -0.211 0.000 1.064 144 M CA 3.264 58.475 55.300 -0.148 0.000 1.093 144 M CB -0.078 32.438 32.600 -0.140 0.000 1.401 144 M HN -0.523 7.706 8.290 -0.102 0.000 0.440 145 M N -3.351 116.077 119.600 -0.286 0.000 2.419 145 M HA -0.128 4.214 4.480 -0.230 0.000 0.264 145 M C 1.400 177.634 176.300 -0.109 0.000 1.082 145 M CA 2.690 57.852 55.300 -0.230 0.000 1.119 145 M CB 0.805 33.251 32.600 -0.258 0.000 1.398 145 M HN -0.447 7.624 8.290 -0.316 0.030 0.453 146 T N -1.991 112.516 114.554 -0.078 0.000 3.192 146 T HA 0.157 4.484 4.350 -0.039 0.000 0.295 146 T C -1.162 173.520 174.700 -0.030 0.000 0.947 146 T CA -0.439 61.636 62.100 -0.042 0.000 0.916 146 T CB 1.377 70.229 68.868 -0.027 0.000 1.169 146 T HN -0.473 7.603 8.240 -0.087 0.112 0.540 147 A N 1.713 124.512 122.820 -0.035 0.000 2.531 147 A HA -0.170 4.139 4.320 -0.017 0.000 0.236 147 A C -1.205 176.368 177.584 -0.019 0.000 1.062 147 A CA 0.830 52.853 52.037 -0.023 0.000 0.760 147 A CB 0.111 19.096 19.000 -0.024 0.000 0.995 147 A HN -0.196 7.924 8.150 -0.049 0.000 0.501 148 K N 0.000 120.393 120.400 -0.012 0.000 2.780 148 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 148 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 148 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 148 K HN 0.000 8.244 8.250 -0.010 0.000 0.543