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 2rmj_1_A DATA FIRST_RESID 792 DATA SEQUENCE DSQEKPKPVP DKENKKLLCR KCKALACYTA DVRVIEECHY TVLGDAFKEC DATA SEQUENCE FVSRPHPKPK QFSSFEKRAK IFCARQNCSH DWGIHVKYKT FEIPVIKIES DATA SEQUENCE FVVEDIATGV QTLYSKWKDF HFEKIPFDPA EMSK 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 792 D HA 0.000 4.644 4.640 0.006 0.000 0.175 792 D C 0.000 176.304 176.300 0.007 0.000 2.045 792 D CA 0.000 54.004 54.000 0.007 0.000 0.868 792 D CB 0.000 40.804 40.800 0.007 0.000 0.688 793 S N 1.171 116.875 115.700 0.007 0.000 3.436 793 S HA -0.213 4.261 4.470 0.007 0.000 0.393 793 S C -0.224 174.381 174.600 0.009 0.000 0.914 793 S CA 0.662 58.866 58.200 0.007 0.000 1.317 793 S CB -0.069 63.135 63.200 0.006 0.000 0.920 793 S HN 0.129 8.443 8.310 0.007 0.000 0.564 794 Q N 0.440 120.246 119.800 0.010 0.000 2.350 794 Q HA 0.088 4.436 4.340 0.013 0.000 0.225 794 Q C 0.222 176.231 176.000 0.014 0.000 0.878 794 Q CA 0.878 56.689 55.803 0.013 0.000 0.935 794 Q CB 0.741 29.488 28.738 0.014 0.000 1.099 794 Q HN -0.064 8.212 8.270 0.010 0.000 0.527 795 E N 0.514 120.721 120.200 0.012 0.000 2.053 795 E HA -0.075 4.283 4.350 0.013 0.000 0.297 795 E C -1.020 175.587 176.600 0.011 0.000 1.173 795 E CA 0.156 56.562 56.400 0.011 0.000 1.219 795 E CB -0.755 28.950 29.700 0.009 0.000 1.103 795 E HN -0.073 8.293 8.360 0.010 0.000 0.476 796 K N 2.590 122.999 120.400 0.014 0.000 2.350 796 K HA 0.514 4.840 4.320 0.011 0.000 0.241 796 K C -2.323 174.287 176.600 0.017 0.000 0.994 796 K CA -2.525 53.770 56.287 0.013 0.000 0.839 796 K CB 1.381 33.889 32.500 0.012 0.000 1.244 796 K HN -0.161 8.066 8.250 0.016 0.032 0.443 797 P HA 0.305 4.738 4.420 0.023 0.000 0.274 797 P C -1.736 175.580 177.300 0.026 0.000 1.237 797 P CA -0.426 62.686 63.100 0.020 0.000 0.793 797 P CB 0.696 32.405 31.700 0.016 0.000 0.977 798 K N 0.418 120.841 120.400 0.039 0.000 2.166 798 K HA 0.472 4.812 4.320 0.033 0.000 0.245 798 K C -1.698 174.921 176.600 0.032 0.000 0.967 798 K CA -1.498 54.818 56.287 0.047 0.000 0.863 798 K CB -0.417 32.139 32.500 0.093 0.000 1.107 798 K HN 0.388 8.664 8.250 0.044 0.000 0.436 799 P HA 0.136 4.549 4.420 -0.013 0.000 0.289 799 P C -1.526 175.749 177.300 -0.041 0.000 1.299 799 P CA -0.527 62.558 63.100 -0.025 0.000 0.766 799 P CB 0.598 32.269 31.700 -0.048 0.000 1.226 800 V N -1.075 118.802 119.914 -0.061 0.000 2.876 800 V HA 0.254 4.319 4.120 -0.091 0.000 0.312 800 V C -0.763 175.262 176.094 -0.115 0.000 1.085 800 V CA -3.406 58.850 62.300 -0.072 0.000 0.945 800 V CB 2.916 34.731 31.823 -0.015 0.000 1.017 800 V HN -0.004 8.153 8.190 -0.054 0.000 0.428 801 P HA 0.123 4.455 4.420 -0.147 0.000 0.206 801 P C -1.401 175.851 177.300 -0.081 0.000 1.212 801 P CA 0.888 63.904 63.100 -0.140 0.000 0.919 801 P CB 0.754 32.352 31.700 -0.170 0.000 0.755 802 D N -4.124 116.240 120.400 -0.060 0.000 2.732 802 D HA 0.126 4.743 4.640 -0.039 0.000 0.292 802 D C -1.831 174.455 176.300 -0.022 0.000 1.135 802 D CA -1.016 52.960 54.000 -0.040 0.000 1.071 802 D CB 2.192 42.968 40.800 -0.041 0.000 1.457 802 D HN -0.480 7.855 8.370 -0.057 0.000 0.547 803 K N -0.199 120.193 120.400 -0.015 0.000 2.286 803 K HA -0.126 4.193 4.320 -0.002 0.000 0.256 803 K C -0.490 176.111 176.600 0.001 0.000 0.999 803 K CA 0.601 56.886 56.287 -0.003 0.000 0.908 803 K CB 0.412 32.912 32.500 0.000 0.000 0.981 803 K HN 0.087 8.328 8.250 -0.016 0.000 0.500 804 E N -3.662 116.545 120.200 0.011 0.000 2.202 804 E HA -0.420 3.944 4.350 0.023 0.000 0.169 804 E C -1.720 174.886 176.600 0.009 0.000 1.536 804 E CA 0.719 57.130 56.400 0.019 0.000 0.664 804 E CB -2.143 27.577 29.700 0.033 0.000 1.064 804 E HN 0.181 8.549 8.360 0.013 0.000 0.327 805 N N -0.555 118.151 118.700 0.011 0.000 2.272 805 N HA 0.077 4.808 4.740 -0.014 0.000 0.305 805 N C -2.041 173.483 175.510 0.024 0.000 1.103 805 N CA -0.750 52.308 53.050 0.013 0.000 0.791 805 N CB 2.578 41.084 38.487 0.032 0.000 1.356 805 N HN -0.349 8.040 8.380 0.016 0.000 0.486 806 K N 1.741 122.145 120.400 0.006 0.000 2.435 806 K HA 0.245 4.557 4.320 -0.013 0.000 0.251 806 K C -2.142 174.404 176.600 -0.089 0.000 0.954 806 K CA -1.146 55.125 56.287 -0.026 0.000 0.820 806 K CB 3.014 35.495 32.500 -0.032 0.000 1.292 806 K HN 0.223 8.462 8.250 -0.019 0.000 0.436 807 K N 3.434 123.715 120.400 -0.198 0.000 2.095 807 K HA 0.223 4.042 4.320 -0.836 0.000 0.252 807 K C -1.849 174.524 176.600 -0.379 0.000 0.977 807 K CA -0.687 55.292 56.287 -0.512 0.000 0.900 807 K CB 2.215 34.386 32.500 -0.548 0.000 1.060 807 K HN 0.273 8.438 8.250 -0.141 0.000 0.449 808 L N 1.080 122.021 121.223 -0.471 0.000 2.341 808 L HA 0.333 4.616 4.340 -0.242 -0.088 0.267 808 L C -1.379 175.312 176.870 -0.299 0.000 1.009 808 L CA -0.668 53.970 54.840 -0.335 0.000 0.819 808 L CB 3.201 45.014 42.059 -0.410 0.000 1.323 808 L HN 0.719 8.542 8.230 -0.678 0.000 0.425 809 L N -0.744 120.351 121.223 -0.213 0.000 2.283 809 L HA 0.591 4.977 4.340 -0.170 -0.148 0.259 809 L C -1.582 175.186 176.870 -0.170 0.000 1.027 809 L CA -1.104 53.634 54.840 -0.170 0.000 0.828 809 L CB 5.194 47.174 42.059 -0.131 0.000 1.380 809 L HN 0.392 8.396 8.230 -0.174 0.121 0.425 810 C N 1.369 120.571 119.300 -0.164 0.000 2.223 810 C HA 0.292 4.571 4.460 -0.301 0.000 0.324 810 C C 0.627 175.531 174.990 -0.145 0.000 1.196 810 C CA -1.095 57.788 59.018 -0.226 0.000 1.628 810 C CB 1.519 29.117 27.740 -0.236 0.000 2.229 810 C HN 0.636 8.783 8.230 -0.108 0.018 0.486 811 R N 7.058 127.460 120.500 -0.164 0.000 2.228 811 R HA -0.522 3.747 4.340 -0.118 0.000 0.259 811 R C 0.343 176.573 176.300 -0.116 0.000 1.183 811 R CA 3.422 59.440 56.100 -0.136 0.000 1.002 811 R CB -0.243 29.964 30.300 -0.155 0.000 0.879 811 R HN 0.590 8.747 8.270 -0.188 0.000 0.467 812 K N -1.846 118.476 120.400 -0.130 0.000 1.981 812 K HA -0.281 3.900 4.320 -0.232 0.000 0.228 812 K C 0.857 177.423 176.600 -0.058 0.000 1.050 812 K CA 2.456 58.656 56.287 -0.145 0.000 1.001 812 K CB -0.245 32.193 32.500 -0.103 0.000 0.738 812 K HN -0.079 8.048 8.250 -0.151 0.032 0.447 813 C N -3.032 116.273 119.300 0.008 0.000 2.863 813 C HA 0.023 4.495 4.460 0.020 0.000 0.284 813 C C -1.674 173.322 174.990 0.010 0.000 1.426 813 C CA -1.199 57.838 59.018 0.031 0.000 1.782 813 C CB 0.570 28.359 27.740 0.082 0.000 2.554 813 C HN -0.187 8.064 8.230 0.035 0.000 0.566 814 K N -1.352 119.034 120.400 -0.022 0.000 3.689 814 K HA -0.414 3.927 4.320 -0.066 -0.060 0.276 814 K C -1.839 174.747 176.600 -0.023 0.000 0.932 814 K CA 0.824 57.086 56.287 -0.040 0.000 0.758 814 K CB -3.438 29.036 32.500 -0.042 0.000 1.500 814 K HN 0.290 8.257 8.250 -0.041 0.258 0.448 815 A N -1.693 121.120 122.820 -0.011 0.000 2.386 815 A HA 0.274 4.595 4.320 0.002 0.000 0.311 815 A C -1.183 176.392 177.584 -0.014 0.000 1.068 815 A CA -1.907 50.138 52.037 0.013 0.000 0.743 815 A CB 2.851 21.895 19.000 0.073 0.000 1.258 815 A HN -0.676 7.525 8.150 -0.018 -0.061 0.429 816 L N 2.647 123.856 121.223 -0.023 0.000 2.667 816 L HA -0.268 4.212 4.340 -0.154 -0.233 0.296 816 L C -0.681 176.176 176.870 -0.022 0.000 1.252 816 L CA 1.628 56.427 54.840 -0.069 0.000 0.891 816 L CB -0.986 41.050 42.059 -0.039 0.000 1.141 816 L HN 0.472 8.697 8.230 -0.009 0.000 0.501 817 A N 6.438 129.185 122.820 -0.121 0.000 1.975 817 A HA 0.099 4.476 4.320 0.096 0.000 0.197 817 A C -1.361 176.191 177.584 -0.052 0.000 1.537 817 A CA 0.855 52.833 52.037 -0.097 0.000 0.972 817 A CB 2.842 21.625 19.000 -0.362 0.000 1.019 817 A HN 0.973 8.874 8.150 -0.226 0.113 0.488 818 C N -7.453 111.729 119.300 -0.197 0.000 3.253 818 C HA 0.209 4.761 4.460 0.153 0.000 0.361 818 C C -2.564 172.280 174.990 -0.243 0.000 1.498 818 C CA -0.962 58.009 59.018 -0.079 0.000 1.163 818 C CB 1.253 28.914 27.740 -0.131 0.000 1.687 818 C HN -0.731 7.302 8.230 -0.328 0.000 0.430 819 Y N -2.822 117.384 120.300 -0.157 0.000 2.462 819 Y HA 0.371 4.931 4.550 -0.154 -0.102 0.346 819 Y C 1.476 177.243 175.900 -0.222 0.000 0.976 819 Y CA -0.627 57.377 58.100 -0.159 0.000 1.044 819 Y CB 3.338 41.733 38.460 -0.109 0.000 1.230 819 Y HN 0.232 8.624 8.280 0.187 0.000 0.455 820 T N 5.213 119.682 114.554 -0.142 0.000 2.881 820 T HA -0.377 3.676 4.350 -0.495 0.000 0.270 820 T C 0.330 174.856 174.700 -0.288 0.000 1.068 820 T CA 3.275 65.149 62.100 -0.376 0.000 1.131 820 T CB -0.139 68.448 68.868 -0.467 0.000 0.871 820 T HN 0.874 8.931 8.240 -0.123 0.110 0.479 821 A N -2.807 119.946 122.820 -0.113 0.000 2.119 821 A HA -0.153 4.093 4.320 -0.124 0.000 0.217 821 A C -0.032 177.485 177.584 -0.111 0.000 1.153 821 A CA 1.758 53.736 52.037 -0.098 0.000 0.692 821 A CB -0.132 18.836 19.000 -0.052 0.000 0.799 821 A HN 0.072 8.193 8.150 -0.004 0.026 0.458 822 D N -4.446 115.896 120.400 -0.097 0.000 2.454 822 D HA 0.141 4.705 4.640 -0.125 0.000 0.219 822 D C 0.182 176.385 176.300 -0.163 0.000 1.081 822 D CA 0.075 54.010 54.000 -0.110 0.000 0.867 822 D CB 1.684 42.463 40.800 -0.036 0.000 1.054 822 D HN -0.085 8.052 8.370 -0.066 0.194 0.500 823 V N 2.741 122.550 119.914 -0.176 0.000 2.403 823 V HA -0.230 3.955 4.120 -0.137 -0.147 0.265 823 V C -0.666 175.367 176.094 -0.102 0.000 1.034 823 V CA 1.822 64.036 62.300 -0.144 0.000 1.036 823 V CB -0.914 30.822 31.823 -0.146 0.000 1.032 823 V HN -0.179 7.686 8.190 -0.190 0.210 0.478 824 R N 7.634 128.087 120.500 -0.078 0.000 2.534 824 R HA 0.348 4.666 4.340 -0.036 0.000 0.301 824 R C -1.010 175.306 176.300 0.027 0.000 0.961 824 R CA -2.586 53.480 56.100 -0.057 0.000 0.871 824 R CB 2.916 33.113 30.300 -0.172 0.000 1.170 824 R HN 0.683 8.886 8.270 -0.112 0.000 0.446 825 V N -0.492 119.421 119.914 -0.002 0.000 2.617 825 V HA 0.677 4.895 4.120 -0.076 -0.143 0.298 825 V C -1.093 174.982 176.094 -0.032 0.000 1.048 825 V CA -2.098 60.142 62.300 -0.101 0.000 0.964 825 V CB 1.594 33.208 31.823 -0.349 0.000 1.004 825 V HN 0.445 8.634 8.190 -0.001 0.000 0.466 826 I N 5.134 125.686 120.570 -0.030 0.000 2.224 826 I HA -0.006 4.224 4.170 0.100 0.000 0.293 826 I C -0.235 175.844 176.117 -0.063 0.000 1.155 826 I CA 0.004 61.317 61.300 0.022 0.000 1.297 826 I CB -0.897 37.129 38.000 0.044 0.000 1.487 826 I HN -0.342 7.823 8.210 -0.076 0.000 0.564 827 E N 2.164 122.331 120.200 -0.055 0.000 2.637 827 E HA -0.418 3.889 4.350 -0.072 0.000 0.265 827 E C -1.302 175.197 176.600 -0.168 0.000 1.073 827 E CA 1.091 57.440 56.400 -0.084 0.000 0.778 827 E CB -2.380 27.297 29.700 -0.039 0.000 1.362 827 E HN 0.085 8.429 8.360 -0.028 0.000 0.413 828 E N -6.335 113.725 120.200 -0.234 0.000 2.389 828 E HA -0.330 3.766 4.350 -0.423 0.000 0.243 828 E C -0.771 175.630 176.600 -0.330 0.000 1.154 828 E CA 1.517 57.716 56.400 -0.334 0.000 0.723 828 E CB -1.570 27.919 29.700 -0.352 0.000 1.261 828 E HN 0.225 8.445 8.360 -0.213 0.012 0.390 829 C N -3.426 115.659 119.300 -0.358 0.000 2.628 829 C HA 0.053 4.255 4.460 -0.431 0.000 0.393 829 C C 0.158 174.789 174.990 -0.599 0.000 1.328 829 C CA -0.011 58.721 59.018 -0.477 0.000 2.079 829 C CB 2.444 29.899 27.740 -0.476 0.000 2.663 829 C HN -0.295 7.656 8.230 -0.322 0.086 0.557 830 H N -2.585 116.247 119.070 -0.397 0.000 2.985 830 H HA 0.142 4.498 4.556 -0.334 0.000 0.360 830 H C -2.249 172.916 175.328 -0.272 0.000 1.221 830 H CA -1.157 54.686 56.048 -0.342 0.000 1.121 830 H CB 4.253 33.786 29.762 -0.381 0.000 1.854 830 H HN -0.910 7.189 8.280 -0.301 0.000 0.551 831 Y N -1.001 119.372 120.300 0.122 0.000 2.334 831 Y HA 0.174 4.825 4.550 0.167 0.000 0.336 831 Y C -1.940 174.015 175.900 0.091 0.000 0.960 831 Y CA -0.376 57.819 58.100 0.160 0.000 1.164 831 Y CB 1.589 40.211 38.460 0.270 0.000 1.155 831 Y HN 0.550 8.990 8.280 0.266 0.000 0.478 832 T N 1.748 116.420 114.554 0.196 0.000 2.864 832 T HA 0.304 4.613 4.350 -0.069 0.000 0.299 832 T C -2.680 171.930 174.700 -0.151 0.000 1.166 832 T CA -2.464 59.643 62.100 0.012 0.000 1.007 832 T CB 2.352 71.296 68.868 0.125 0.000 1.219 832 T HN 0.011 8.367 8.240 0.194 0.000 0.506 833 V N 2.233 121.809 119.914 -0.564 0.000 3.019 833 V HA 0.581 4.691 4.120 -0.344 -0.197 0.317 833 V C -1.182 174.492 176.094 -0.700 0.000 1.094 833 V CA -2.387 59.542 62.300 -0.618 0.000 1.000 833 V CB 3.167 34.654 31.823 -0.560 0.000 1.060 833 V HN 0.293 7.921 8.190 -0.938 0.000 0.443 834 L N 0.920 122.022 121.223 -0.202 0.000 2.313 834 L HA 0.338 4.875 4.340 0.328 0.000 0.268 834 L C -0.489 176.590 176.870 0.349 0.000 1.010 834 L CA -0.756 54.141 54.840 0.095 0.000 0.814 834 L CB 1.537 43.479 42.059 -0.194 0.000 1.304 834 L HN -0.241 7.891 8.230 -0.164 0.000 0.441 835 G N 0.453 109.416 108.800 0.272 0.000 2.785 835 G HA2 -0.266 3.717 3.960 0.039 0.000 0.686 835 G HA3 -0.266 3.754 3.960 0.100 0.000 0.686 835 G C 0.107 174.976 174.900 -0.051 0.000 1.155 835 G CA -0.628 44.537 45.100 0.109 0.000 0.760 835 G HN 0.110 8.541 8.290 0.236 0.000 0.624 836 D N 1.618 121.948 120.400 -0.117 0.000 2.351 836 D HA -0.267 4.144 4.640 -0.382 0.000 0.216 836 D C 1.097 177.305 176.300 -0.153 0.000 0.968 836 D CA 2.090 55.965 54.000 -0.208 0.000 0.899 836 D CB -0.215 40.532 40.800 -0.089 0.000 0.907 836 D HN 0.388 8.724 8.370 -0.056 0.000 0.514 837 A N -0.942 121.859 122.820 -0.033 0.000 1.917 837 A HA -0.242 4.112 4.320 0.057 0.000 0.219 837 A C 1.902 179.564 177.584 0.131 0.000 1.182 837 A CA 2.680 54.757 52.037 0.067 0.000 0.633 837 A CB -0.963 18.100 19.000 0.105 0.000 0.819 837 A HN 0.191 8.280 8.150 -0.003 0.058 0.448 838 F N -5.538 114.467 119.950 0.092 0.000 2.743 838 F HA 0.122 4.747 4.527 0.163 0.000 0.297 838 F C 1.142 176.996 175.800 0.091 0.000 1.131 838 F CA -0.053 58.003 58.000 0.093 0.000 1.426 838 F CB -0.170 38.832 39.000 0.004 0.000 1.116 838 F HN -0.595 7.822 8.300 0.188 -0.004 0.583 839 K N -0.991 118.976 120.400 -0.722 0.000 2.361 839 K HA -0.188 3.955 4.320 -0.296 0.000 0.196 839 K C 0.619 177.392 176.600 0.287 0.000 1.039 839 K CA 2.369 58.475 56.287 -0.301 0.000 1.001 839 K CB -0.043 32.128 32.500 -0.549 0.000 0.795 839 K HN -0.781 6.827 8.250 -0.745 0.195 0.495 840 E N -3.475 116.802 120.200 0.128 0.000 2.340 840 E HA -0.024 4.370 4.350 0.073 0.000 0.198 840 E C 1.241 177.932 176.600 0.150 0.000 0.961 840 E CA 1.658 58.122 56.400 0.107 0.000 0.905 840 E CB 0.549 30.277 29.700 0.048 0.000 0.884 840 E HN 0.190 8.356 8.360 0.038 0.217 0.491 841 C N -1.036 118.406 119.300 0.237 0.000 2.432 841 C HA -0.057 4.521 4.460 0.195 0.000 0.280 841 C C -0.216 174.902 174.990 0.213 0.000 1.353 841 C CA 0.462 59.638 59.018 0.264 0.000 1.766 841 C CB 0.471 28.435 27.740 0.373 0.000 1.924 841 C HN -0.251 8.128 8.230 0.248 0.000 0.509 842 F N -0.007 119.923 119.950 -0.032 0.000 2.629 842 F HA 0.503 4.887 4.527 -0.447 -0.125 0.386 842 F C -2.486 173.251 175.800 -0.105 0.000 1.135 842 F CA -2.370 55.506 58.000 -0.206 0.000 1.116 842 F CB 2.185 41.123 39.000 -0.104 0.000 1.426 842 F HN -0.922 7.768 8.300 0.683 0.020 0.501 843 V N -8.599 110.652 119.914 -1.105 0.000 3.216 843 V HA 0.405 3.815 4.120 -1.183 0.000 0.302 843 V C -2.113 173.436 176.094 -0.908 0.000 1.286 843 V CA -1.985 59.705 62.300 -1.017 0.000 1.048 843 V CB 4.309 35.912 31.823 -0.367 0.000 1.081 843 V HN 0.589 8.290 8.190 -0.691 0.075 0.442 844 S N 1.277 116.658 115.700 -0.532 0.000 2.571 844 S HA 0.668 5.174 4.470 -0.213 -0.164 0.284 844 S C -0.804 173.746 174.600 -0.083 0.000 1.128 844 S CA -1.135 56.938 58.200 -0.212 0.000 0.970 844 S CB 2.419 65.612 63.200 -0.011 0.000 1.039 844 S HN 0.033 8.077 8.310 -0.443 0.000 0.485 845 R N 3.336 123.832 120.500 -0.008 0.000 2.670 845 R HA 0.674 5.037 4.340 0.039 0.000 0.289 845 R C -1.446 174.900 176.300 0.077 0.000 0.965 845 R CA -3.711 52.433 56.100 0.074 0.000 0.899 845 R CB -0.327 30.092 30.300 0.199 0.000 1.173 845 R HN 0.417 8.548 8.270 -0.059 0.103 0.456 846 P HA 0.031 4.489 4.420 0.063 0.000 0.200 846 P C -0.733 176.685 177.300 0.198 0.000 1.186 846 P CA 0.469 63.624 63.100 0.092 0.000 0.896 846 P CB 0.673 32.406 31.700 0.055 0.000 0.729 847 H N -3.711 115.382 119.070 0.038 0.000 4.841 847 H HA -0.073 4.505 4.556 0.037 0.000 0.276 847 H C -1.560 173.790 175.328 0.037 0.000 0.567 847 H CA -0.399 55.676 56.048 0.045 0.000 0.725 847 H CB 0.242 30.046 29.762 0.071 0.000 0.934 847 H HN -0.009 8.360 8.280 0.147 0.000 0.314 848 P HA 0.163 4.551 4.420 -0.052 0.000 0.249 848 P C -1.770 175.518 177.300 -0.020 0.000 1.737 848 P CA -0.035 62.995 63.100 -0.117 0.000 1.128 848 P CB -0.746 30.850 31.700 -0.174 0.000 1.942 849 K N 3.868 124.302 120.400 0.057 0.000 2.371 849 K HA 0.451 4.821 4.320 0.083 0.000 0.251 849 K C -1.217 175.423 176.600 0.067 0.000 0.934 849 K CA -3.262 53.079 56.287 0.091 0.000 0.798 849 K CB 2.882 35.472 32.500 0.150 0.000 1.204 849 K HN -0.435 7.828 8.250 0.061 0.024 0.427 850 P HA -0.075 4.372 4.420 0.046 0.000 0.203 850 P C -0.729 176.610 177.300 0.066 0.000 1.211 850 P CA 0.837 63.971 63.100 0.056 0.000 0.913 850 P CB 0.480 32.212 31.700 0.053 0.000 0.745 851 K N -4.852 115.594 120.400 0.077 0.000 2.670 851 K HA 0.173 4.544 4.320 0.086 0.000 0.289 851 K C -1.389 175.274 176.600 0.105 0.000 1.045 851 K CA -0.752 55.587 56.287 0.087 0.000 0.834 851 K CB 1.311 33.859 32.500 0.080 0.000 1.531 851 K HN -0.525 7.773 8.250 0.079 0.000 0.376 852 Q N -1.204 118.666 119.800 0.116 0.000 2.359 852 Q HA 0.185 4.618 4.340 0.156 0.000 0.274 852 Q C -0.956 175.149 176.000 0.173 0.000 1.074 852 Q CA -0.794 55.095 55.803 0.144 0.000 0.810 852 Q CB 3.084 31.897 28.738 0.125 0.000 1.342 852 Q HN 0.246 8.580 8.270 0.107 0.000 0.427 853 F N 4.950 124.936 119.950 0.060 0.000 2.404 853 F HA 0.308 4.872 4.527 0.062 0.000 0.359 853 F C -0.864 174.976 175.800 0.066 0.000 1.134 853 F CA 0.272 58.307 58.000 0.060 0.000 1.160 853 F CB 0.183 39.212 39.000 0.048 0.000 1.186 853 F HN 0.202 8.713 8.300 0.352 0.000 0.526 854 S N 3.205 118.652 115.700 -0.422 0.000 2.683 854 S HA 0.118 4.252 4.470 -0.560 0.000 0.269 854 S C -0.864 173.598 174.600 -0.231 0.000 1.165 854 S CA -0.936 57.051 58.200 -0.354 0.000 0.840 854 S CB 2.385 65.533 63.200 -0.086 0.000 1.169 854 S HN -0.078 8.053 8.310 -0.298 0.000 0.490 855 S N 2.033 117.665 115.700 -0.113 0.000 2.414 855 S HA -0.282 4.177 4.470 -0.018 0.000 0.238 855 S C -0.369 174.423 174.600 0.319 0.000 1.055 855 S CA 2.418 60.645 58.200 0.044 0.000 1.174 855 S CB 0.262 63.457 63.200 -0.009 0.000 1.087 855 S HN 0.138 8.374 8.310 -0.123 0.000 0.428 856 F N -0.016 119.930 119.950 -0.006 0.000 2.403 856 F HA 0.092 4.649 4.527 0.051 0.000 0.326 856 F C -0.732 175.073 175.800 0.008 0.000 1.099 856 F CA -1.667 56.353 58.000 0.034 0.000 1.036 856 F CB 1.585 40.625 39.000 0.067 0.000 1.336 856 F HN -0.761 7.709 8.300 0.283 0.000 0.497 857 E N 0.480 120.786 120.200 0.177 0.000 2.145 857 E HA 0.287 4.699 4.350 0.103 0.000 0.270 857 E C -0.951 175.725 176.600 0.126 0.000 0.906 857 E CA -1.028 55.437 56.400 0.108 0.000 0.761 857 E CB 1.444 31.174 29.700 0.051 0.000 1.116 857 E HN 0.436 8.867 8.360 0.117 0.000 0.408 858 K N 5.113 125.585 120.400 0.120 0.000 2.213 858 K HA 0.440 5.002 4.320 0.150 -0.152 0.270 858 K C -0.419 176.242 176.600 0.101 0.000 1.002 858 K CA -0.670 55.692 56.287 0.124 0.000 0.868 858 K CB 1.411 33.981 32.500 0.115 0.000 1.093 858 K HN 0.544 8.859 8.250 0.109 0.000 0.454 859 R N 4.602 125.160 120.500 0.097 0.000 2.577 859 R HA 0.275 4.657 4.340 0.070 0.000 0.344 859 R C -1.463 174.871 176.300 0.056 0.000 1.037 859 R CA -0.821 55.319 56.100 0.067 0.000 1.102 859 R CB 1.001 31.328 30.300 0.046 0.000 1.313 859 R HN -0.053 8.287 8.270 0.117 0.000 0.561 860 A N -3.476 119.389 122.820 0.074 0.000 2.583 860 A HA 0.254 4.610 4.320 0.060 0.000 0.292 860 A C -2.658 174.960 177.584 0.056 0.000 1.045 860 A CA -0.044 52.026 52.037 0.055 0.000 0.672 860 A CB 2.379 21.372 19.000 -0.012 0.000 1.283 860 A HN -0.733 7.417 8.150 0.102 0.061 0.419 861 K N -1.064 119.322 120.400 -0.023 0.000 2.139 861 K HA 0.422 4.659 4.320 -0.138 0.000 0.243 861 K C -1.337 175.007 176.600 -0.427 0.000 0.983 861 K CA -1.377 54.774 56.287 -0.226 0.000 0.890 861 K CB 2.826 35.181 32.500 -0.242 0.000 1.090 861 K HN 0.040 8.289 8.250 -0.002 0.000 0.445 862 I N -3.688 116.463 120.570 -0.698 0.000 2.686 862 I HA 0.859 4.934 4.170 -0.438 -0.168 0.295 862 I C -1.884 173.712 176.117 -0.868 0.000 1.114 862 I CA -1.186 59.815 61.300 -0.498 0.000 1.038 862 I CB 3.713 41.818 38.000 0.174 0.000 1.238 862 I HN -0.435 7.358 8.210 -0.695 0.000 0.420 863 F N 2.092 121.997 119.950 -0.074 0.000 2.726 863 F HA 0.507 4.912 4.527 -0.203 0.000 0.324 863 F C -1.018 174.474 175.800 -0.512 0.000 1.140 863 F CA -1.911 55.950 58.000 -0.232 0.000 0.964 863 F CB 4.495 43.395 39.000 -0.166 0.000 1.399 863 F HN 0.627 8.651 8.300 -0.257 0.122 0.491 864 C N -1.323 117.678 119.300 -0.498 0.000 2.644 864 C HA 0.073 3.752 4.460 -1.301 0.000 0.417 864 C C 0.604 175.440 174.990 -0.258 0.000 1.304 864 C CA -0.730 57.855 59.018 -0.721 0.000 2.035 864 C CB 2.358 29.857 27.740 -0.402 0.000 2.673 864 C HN 0.002 8.068 8.230 -0.273 0.000 0.602 865 A N 2.205 124.908 122.820 -0.196 0.000 2.123 865 A HA -0.082 4.171 4.320 -0.111 0.000 0.214 865 A C 0.698 178.270 177.584 -0.020 0.000 1.152 865 A CA 0.764 52.748 52.037 -0.089 0.000 0.728 865 A CB 0.065 19.035 19.000 -0.051 0.000 0.814 865 A HN 0.447 8.373 8.150 -0.221 0.091 0.464 866 R N -1.633 118.883 120.500 0.027 0.000 3.127 866 R HA -0.210 4.173 4.340 0.072 0.000 0.290 866 R C 1.048 177.368 176.300 0.034 0.000 1.089 866 R CA 0.183 56.326 56.100 0.072 0.000 1.188 866 R CB -0.112 30.280 30.300 0.154 0.000 1.175 866 R HN -0.161 8.089 8.270 0.030 0.037 0.550 867 Q N -0.739 119.086 119.800 0.042 0.000 2.084 867 Q HA -0.273 4.064 4.340 -0.004 0.000 0.202 867 Q C 0.377 176.366 176.000 -0.018 0.000 0.978 867 Q CA 2.705 58.514 55.803 0.010 0.000 0.844 867 Q CB 0.130 28.878 28.738 0.017 0.000 0.898 867 Q HN 0.426 8.734 8.270 0.064 0.000 0.426 868 N N -0.942 117.763 118.700 0.008 0.000 2.411 868 N HA -0.177 4.476 4.740 -0.145 0.000 0.261 868 N C -0.490 174.952 175.510 -0.114 0.000 1.248 868 N CA 1.038 54.037 53.050 -0.084 0.000 0.885 868 N CB 0.370 38.864 38.487 0.013 0.000 1.062 868 N HN 0.093 8.517 8.380 0.073 0.000 0.471 869 C N 0.161 119.342 119.300 -0.199 0.000 2.935 869 C HA 0.063 4.410 4.460 -0.189 0.000 0.308 869 C C -0.168 174.649 174.990 -0.289 0.000 1.263 869 C CA -0.455 58.429 59.018 -0.224 0.000 1.738 869 C CB 1.919 29.530 27.740 -0.215 0.000 2.237 869 C HN 0.327 8.418 8.230 -0.231 0.000 0.600 870 S N -0.336 115.178 115.700 -0.310 0.000 2.677 870 S HA -0.098 4.240 4.470 -0.221 0.000 0.246 870 S C -1.239 173.304 174.600 -0.094 0.000 1.005 870 S CA 0.505 58.559 58.200 -0.245 0.000 1.062 870 S CB -0.373 62.691 63.200 -0.226 0.000 0.778 870 S HN -0.446 7.640 8.310 -0.373 0.000 0.461 871 H N 2.157 121.246 119.070 0.032 0.000 2.953 871 H HA 0.260 4.918 4.556 0.170 0.000 0.290 871 H C -2.120 173.351 175.328 0.238 0.000 1.113 871 H CA -1.594 54.551 56.048 0.163 0.000 1.454 871 H CB 1.254 31.143 29.762 0.211 0.000 1.525 871 H HN -0.300 7.867 8.280 -0.017 0.104 0.505 872 D N 3.562 124.231 120.400 0.448 0.000 2.175 872 D HA 0.179 5.134 4.640 0.524 0.000 0.248 872 D C -0.690 175.945 176.300 0.559 0.000 1.047 872 D CA -0.513 53.786 54.000 0.497 0.000 0.883 872 D CB 1.029 42.128 40.800 0.499 0.000 1.180 872 D HN 0.148 8.756 8.370 0.396 0.000 0.438 873 W N 2.284 123.711 121.300 0.213 0.000 2.780 873 W HA 0.149 4.880 4.660 0.118 0.000 0.272 873 W C 0.702 177.279 176.519 0.097 0.000 1.116 873 W CA -0.104 57.331 57.345 0.150 0.000 1.600 873 W CB 1.433 31.012 29.460 0.198 0.000 1.086 873 W HN -0.098 8.294 8.180 0.354 0.000 0.584 874 G N -4.069 104.915 108.800 0.308 0.000 2.894 874 G HA2 0.417 4.463 3.960 0.143 0.000 0.164 874 G HA3 0.417 4.470 3.960 0.155 0.000 0.164 874 G C -2.737 172.202 174.900 0.064 0.000 1.180 874 G CA 0.033 45.230 45.100 0.162 0.000 0.997 874 G HN -0.805 7.657 8.290 0.286 0.000 0.572 875 I N -4.905 115.692 120.570 0.046 0.000 3.279 875 I HA 0.363 4.597 4.170 -0.038 -0.087 0.315 875 I C -2.966 173.198 176.117 0.079 0.000 1.225 875 I CA -1.847 59.470 61.300 0.028 0.000 0.947 875 I CB 2.683 40.704 38.000 0.035 0.000 1.293 875 I HN -0.586 7.652 8.210 0.047 0.000 0.468 876 H N 2.277 121.378 119.070 0.051 0.000 2.597 876 H HA 0.412 5.040 4.556 0.119 0.000 0.303 876 H C -0.735 174.649 175.328 0.093 0.000 1.057 876 H CA -1.185 54.922 56.048 0.098 0.000 1.261 876 H CB 0.993 30.828 29.762 0.121 0.000 1.397 876 H HN -0.091 8.300 8.280 0.185 0.000 0.461 877 V N -0.224 119.811 119.914 0.202 0.000 3.158 877 V HA 0.651 5.053 4.120 0.229 -0.144 0.315 877 V C -2.038 174.210 176.094 0.257 0.000 1.148 877 V CA -3.428 59.014 62.300 0.237 0.000 1.042 877 V CB 3.396 35.374 31.823 0.258 0.000 1.101 877 V HN -0.365 7.852 8.190 0.044 0.000 0.448 878 K N -1.041 119.479 120.400 0.199 0.000 2.426 878 K HA 0.239 4.667 4.320 0.179 0.000 0.251 878 K C -2.184 174.427 176.600 0.017 0.000 0.941 878 K CA -1.272 55.092 56.287 0.129 0.000 0.808 878 K CB 3.602 36.151 32.500 0.083 0.000 1.265 878 K HN -0.319 8.031 8.250 0.168 0.000 0.432 879 Y N 4.562 124.774 120.300 -0.146 0.000 2.499 879 Y HA 0.205 4.411 4.550 -0.572 0.000 0.347 879 Y C -0.911 174.864 175.900 -0.208 0.000 0.987 879 Y CA -1.662 56.270 58.100 -0.280 0.000 1.044 879 Y CB 2.296 40.719 38.460 -0.062 0.000 1.245 879 Y HN 0.232 8.494 8.280 0.145 0.105 0.461 880 K N 1.671 121.630 120.400 -0.735 0.000 2.189 880 K HA -0.279 3.801 4.320 -0.400 0.000 0.207 880 K C 0.462 176.755 176.600 -0.512 0.000 1.046 880 K CA 2.739 58.669 56.287 -0.596 0.000 0.928 880 K CB -0.504 31.616 32.500 -0.634 0.000 0.720 880 K HN 0.621 8.284 8.250 -0.978 0.000 0.458 881 T N -0.419 113.810 114.554 -0.541 0.000 2.623 881 T HA -0.143 4.019 4.350 -0.315 0.000 0.254 881 T C -0.051 174.425 174.700 -0.373 0.000 1.075 881 T CA 2.319 64.262 62.100 -0.262 0.000 1.177 881 T CB 0.387 69.306 68.868 0.086 0.000 0.869 881 T HN -0.472 7.213 8.240 -0.883 0.025 0.403 882 F N -3.887 116.011 119.950 -0.086 0.000 2.715 882 F HA 0.144 4.641 4.527 -0.051 0.000 0.318 882 F C -1.999 173.781 175.800 -0.034 0.000 1.141 882 F CA -1.194 56.755 58.000 -0.084 0.000 0.950 882 F CB 3.742 42.638 39.000 -0.173 0.000 1.374 882 F HN -0.808 7.586 8.300 0.157 0.000 0.477 883 E N 1.304 121.666 120.200 0.269 0.000 1.993 883 E HA 0.160 4.629 4.350 0.198 0.000 0.271 883 E C -1.397 175.344 176.600 0.236 0.000 1.008 883 E CA -0.617 55.924 56.400 0.235 0.000 0.814 883 E CB -1.116 28.731 29.700 0.244 0.000 1.098 883 E HN 0.260 8.848 8.360 0.381 0.000 0.407 884 I N -2.619 118.023 120.570 0.119 0.000 2.894 884 I HA 0.416 4.620 4.170 0.055 0.000 0.302 884 I C -2.434 173.600 176.117 -0.138 0.000 1.188 884 I CA -4.423 56.885 61.300 0.013 0.000 1.014 884 I CB 1.527 39.525 38.000 -0.004 0.000 1.242 884 I HN -0.650 7.631 8.210 0.118 0.000 0.430 885 P HA 0.158 4.404 4.420 -0.290 0.000 0.278 885 P C -1.348 175.865 177.300 -0.145 0.000 1.238 885 P CA -0.783 62.147 63.100 -0.284 0.000 0.794 885 P CB 0.846 32.355 31.700 -0.318 0.000 0.955 886 V N 1.666 121.498 119.914 -0.138 0.000 2.407 886 V HA 0.267 4.481 4.120 -0.108 -0.159 0.291 886 V C -0.624 175.430 176.094 -0.067 0.000 1.018 886 V CA -1.068 61.123 62.300 -0.183 0.000 0.842 886 V CB 1.332 32.819 31.823 -0.559 0.000 0.996 886 V HN -0.425 7.692 8.190 -0.121 0.000 0.426 887 I N 5.364 125.976 120.570 0.070 0.000 3.217 887 I HA 0.309 4.541 4.170 0.103 0.000 0.308 887 I C -1.505 174.708 176.117 0.160 0.000 1.091 887 I CA -1.841 59.542 61.300 0.139 0.000 1.013 887 I CB 1.859 40.017 38.000 0.263 0.000 1.250 887 I HN -0.014 8.271 8.210 0.124 0.000 0.496 888 K N -1.373 119.061 120.400 0.056 0.000 2.210 888 K HA 0.219 4.866 4.320 0.546 0.000 0.236 888 K C 0.502 176.877 176.600 -0.376 0.000 1.016 888 K CA -0.644 55.721 56.287 0.130 0.000 0.913 888 K CB 1.590 34.172 32.500 0.137 0.000 1.141 888 K HN 0.083 8.313 8.250 -0.033 0.000 0.462 889 I N -0.810 119.505 120.570 -0.425 0.000 2.584 889 I HA -0.171 3.505 4.170 -0.824 0.000 0.255 889 I C -0.046 175.662 176.117 -0.682 0.000 1.145 889 I CA 1.970 62.872 61.300 -0.664 0.000 1.462 889 I CB 0.472 38.174 38.000 -0.496 0.000 1.102 889 I HN 0.526 8.512 8.210 -0.373 0.000 0.433 890 E N -3.703 116.139 120.200 -0.597 0.000 2.311 890 E HA -0.045 4.146 4.350 -0.418 -0.092 0.198 890 E C -0.924 175.401 176.600 -0.459 0.000 1.115 890 E CA 0.038 56.158 56.400 -0.466 0.000 1.140 890 E CB -1.661 27.803 29.700 -0.393 0.000 1.204 890 E HN 0.174 8.170 8.360 -0.607 0.000 0.446 891 S N 0.196 115.477 115.700 -0.699 0.000 2.502 891 S HA 0.064 4.320 4.470 -0.357 0.000 0.228 891 S C -0.850 173.417 174.600 -0.556 0.000 1.061 891 S CA 0.864 58.710 58.200 -0.589 0.000 0.935 891 S CB 1.193 64.054 63.200 -0.566 0.000 0.809 891 S HN -0.615 6.960 8.310 -1.053 0.104 0.510 892 F N -4.695 115.069 119.950 -0.311 0.000 2.629 892 F HA 0.347 4.646 4.527 -0.380 0.000 0.316 892 F C -1.645 173.975 175.800 -0.301 0.000 1.081 892 F CA -2.876 54.912 58.000 -0.352 0.000 0.954 892 F CB 1.623 40.386 39.000 -0.394 0.000 1.337 892 F HN -0.993 6.389 8.300 -1.530 0.000 0.474 893 V N -3.264 116.643 119.914 -0.011 0.000 3.134 893 V HA 0.747 4.884 4.120 -0.203 -0.139 0.313 893 V C -0.828 175.211 176.094 -0.092 0.000 1.069 893 V CA -3.325 58.903 62.300 -0.120 0.000 1.048 893 V CB 1.685 33.413 31.823 -0.158 0.000 1.119 893 V HN 0.756 8.804 8.190 -0.050 0.112 0.461 894 V N 0.237 120.048 119.914 -0.171 0.000 2.357 894 V HA 0.267 4.416 4.120 -0.109 -0.094 0.281 894 V C -1.238 174.773 176.094 -0.137 0.000 1.015 894 V CA -0.688 61.537 62.300 -0.125 0.000 0.827 894 V CB 1.002 32.787 31.823 -0.064 0.000 1.018 894 V HN 0.632 8.639 8.190 -0.254 0.031 0.432 895 E N 8.093 128.209 120.200 -0.141 0.000 2.113 895 E HA 0.296 4.745 4.350 -0.110 -0.165 0.273 895 E C -1.168 175.365 176.600 -0.111 0.000 0.924 895 E CA -2.330 53.996 56.400 -0.123 0.000 0.764 895 E CB 2.773 32.398 29.700 -0.124 0.000 1.104 895 E HN 0.675 8.842 8.360 -0.168 0.092 0.406 896 D N 6.306 126.659 120.400 -0.079 0.000 2.372 896 D HA -0.013 4.593 4.640 -0.057 0.000 0.243 896 D C -0.001 176.273 176.300 -0.044 0.000 1.121 896 D CA 1.515 55.481 54.000 -0.055 0.000 0.898 896 D CB 1.590 42.366 40.800 -0.040 0.000 1.202 896 D HN -0.370 7.956 8.370 -0.074 0.000 0.428 897 I N 1.402 121.960 120.570 -0.022 0.000 3.419 897 I HA -0.069 4.094 4.170 -0.012 0.000 0.286 897 I C 0.302 176.421 176.117 0.003 0.000 1.268 897 I CA 1.403 62.703 61.300 -0.000 0.000 1.414 897 I CB -0.086 37.939 38.000 0.042 0.000 1.074 897 I HN 0.407 8.610 8.210 -0.011 0.000 0.457 898 A N 0.180 122.999 122.820 -0.001 0.000 2.348 898 A HA 0.124 4.447 4.320 0.004 0.000 0.224 898 A C 0.114 177.696 177.584 -0.004 0.000 1.227 898 A CA 1.815 53.853 52.037 0.001 0.000 0.885 898 A CB 0.098 19.101 19.000 0.005 0.000 0.933 898 A HN 0.069 8.176 8.150 -0.005 0.040 0.506 899 T N -7.186 107.361 114.554 -0.012 0.000 3.340 899 T HA 0.032 4.376 4.350 -0.011 0.000 0.272 899 T C 0.959 175.645 174.700 -0.023 0.000 0.965 899 T CA 0.164 62.255 62.100 -0.016 0.000 1.040 899 T CB 1.868 70.725 68.868 -0.018 0.000 1.183 899 T HN -0.679 7.376 8.240 -0.017 0.174 0.478 900 G N 3.306 112.087 108.800 -0.032 0.000 2.157 900 G HA2 -0.371 3.665 3.960 -0.047 0.000 0.248 900 G HA3 -0.371 3.569 3.960 -0.032 0.000 0.248 900 G C -1.075 173.796 174.900 -0.049 0.000 0.979 900 G CA 0.230 45.306 45.100 -0.040 0.000 0.650 900 G HN 0.117 8.251 8.290 -0.035 0.135 0.529 901 V N 3.169 123.054 119.914 -0.050 0.000 2.405 901 V HA -0.147 3.942 4.120 -0.053 0.000 0.264 901 V C -0.963 175.083 176.094 -0.080 0.000 1.048 901 V CA 0.187 62.454 62.300 -0.056 0.000 0.966 901 V CB -0.392 31.405 31.823 -0.045 0.000 1.015 901 V HN -0.417 7.701 8.190 -0.044 0.046 0.477 902 Q N 7.390 127.136 119.800 -0.090 0.000 2.241 902 Q HA 0.359 4.831 4.340 -0.130 -0.211 0.254 902 Q C -0.698 175.214 176.000 -0.146 0.000 0.917 902 Q CA -1.554 54.177 55.803 -0.120 0.000 0.919 902 Q CB 1.953 30.624 28.738 -0.112 0.000 1.237 902 Q HN 0.376 8.599 8.270 -0.078 0.000 0.434 903 T N 2.954 117.380 114.554 -0.214 0.000 2.894 903 T HA 0.248 4.472 4.350 -0.210 0.000 0.309 903 T C -2.374 172.073 174.700 -0.422 0.000 1.208 903 T CA -0.969 60.960 62.100 -0.285 0.000 1.016 903 T CB 2.566 71.262 68.868 -0.286 0.000 1.192 903 T HN -0.126 7.966 8.240 -0.233 0.008 0.491 904 L N 0.023 121.016 121.223 -0.382 0.000 2.372 904 L HA 0.487 4.541 4.340 -0.476 0.000 0.273 904 L C -0.708 175.969 176.870 -0.321 0.000 0.989 904 L CA -0.727 53.882 54.840 -0.384 0.000 0.841 904 L CB 0.107 42.015 42.059 -0.252 0.000 1.225 904 L HN 0.238 8.300 8.230 -0.280 0.000 0.414 905 Y N 4.498 124.678 120.300 -0.201 0.000 2.188 905 Y HA 0.043 4.482 4.550 -0.185 0.000 0.360 905 Y C 1.201 176.929 175.900 -0.288 0.000 1.324 905 Y CA -0.409 57.554 58.100 -0.229 0.000 1.726 905 Y CB 1.204 39.512 38.460 -0.254 0.000 1.536 905 Y HN 0.307 8.235 8.280 -0.588 0.000 0.628 906 S N -2.731 112.900 115.700 -0.116 0.000 3.056 906 S HA 0.013 4.315 4.470 -0.281 0.000 0.255 906 S C -0.367 173.946 174.600 -0.478 0.000 1.079 906 S CA 0.403 58.444 58.200 -0.264 0.000 0.810 906 S CB 1.724 64.812 63.200 -0.186 0.000 0.810 906 S HN 0.025 8.289 8.310 -0.077 0.000 0.477 907 K N -0.196 119.958 120.400 -0.410 0.000 2.139 907 K HA 0.079 3.837 4.320 -0.935 0.000 0.243 907 K C 1.057 177.415 176.600 -0.404 0.000 0.983 907 K CA -1.569 54.411 56.287 -0.511 0.000 0.890 907 K CB 1.039 33.418 32.500 -0.201 0.000 1.090 907 K HN -0.413 7.674 8.250 -0.272 0.000 0.445 908 W N 2.133 123.447 121.300 0.023 0.000 2.576 908 W HA -0.023 4.700 4.660 0.105 0.000 0.270 908 W C 0.822 177.443 176.519 0.169 0.000 1.255 908 W CA 2.134 59.560 57.345 0.136 0.000 1.314 908 W CB -0.021 29.584 29.460 0.242 0.000 1.101 908 W HN 0.363 8.685 8.180 0.237 0.000 0.595 909 K N -2.674 117.901 120.400 0.291 0.000 2.360 909 K HA -0.282 4.258 4.320 0.367 0.000 0.201 909 K C 0.162 176.593 176.600 -0.282 0.000 1.046 909 K CA 1.944 58.311 56.287 0.132 0.000 0.945 909 K CB -1.259 31.286 32.500 0.075 0.000 0.750 909 K HN -0.323 8.077 8.250 0.284 0.020 0.464 910 D N 0.459 120.671 120.400 -0.313 0.000 2.538 910 D HA 0.061 4.325 4.640 -0.626 0.000 0.234 910 D C -0.164 175.667 176.300 -0.782 0.000 1.191 910 D CA -0.768 52.864 54.000 -0.614 0.000 0.828 910 D CB 0.250 40.671 40.800 -0.631 0.000 0.981 910 D HN -0.701 7.385 8.370 -0.188 0.172 0.490 911 F N -2.359 117.399 119.950 -0.319 0.000 2.496 911 F HA 0.017 4.297 4.527 -0.411 0.000 0.344 911 F C -0.254 175.353 175.800 -0.323 0.000 1.155 911 F CA -0.481 57.341 58.000 -0.296 0.000 1.302 911 F CB 0.355 39.340 39.000 -0.026 0.000 1.159 911 F HN -0.633 7.315 8.300 -0.413 0.104 0.595 912 H N 1.801 120.721 119.070 -0.249 0.000 2.916 912 H HA 0.194 4.773 4.556 0.038 0.000 0.262 912 H C -1.521 174.017 175.328 0.349 0.000 1.178 912 H CA -0.626 55.404 56.048 -0.029 0.000 1.090 912 H CB 1.204 30.958 29.762 -0.013 0.000 1.657 912 H HN 0.328 8.242 8.280 -0.610 0.000 0.601 913 F N -2.348 117.880 119.950 0.462 0.000 2.629 913 F HA 0.309 4.998 4.527 0.270 0.000 0.386 913 F C -1.113 174.766 175.800 0.131 0.000 1.135 913 F CA -2.390 55.779 58.000 0.281 0.000 1.116 913 F CB 1.653 40.814 39.000 0.267 0.000 1.426 913 F HN -0.417 7.973 8.300 0.234 0.050 0.501 914 E N -0.935 119.422 120.200 0.262 0.000 2.378 914 E HA 0.245 4.572 4.350 -0.038 0.000 0.265 914 E C -1.838 174.760 176.600 -0.003 0.000 0.932 914 E CA -1.763 54.672 56.400 0.057 0.000 0.795 914 E CB 3.403 33.141 29.700 0.063 0.000 1.296 914 E HN -0.173 8.361 8.360 0.289 0.000 0.438 915 K N -0.339 120.019 120.400 -0.070 0.000 2.379 915 K HA -0.070 4.195 4.320 -0.091 0.000 0.284 915 K C -0.711 175.873 176.600 -0.027 0.000 1.044 915 K CA 0.432 56.675 56.287 -0.073 0.000 0.974 915 K CB 0.154 32.597 32.500 -0.095 0.000 0.962 915 K HN 0.238 8.434 8.250 -0.090 0.000 0.474 916 I N 3.499 124.059 120.570 -0.016 0.000 2.647 916 I HA 0.383 4.552 4.170 -0.002 0.000 0.295 916 I C -2.738 173.394 176.117 0.025 0.000 1.078 916 I CA -3.308 57.989 61.300 -0.005 0.000 1.048 916 I CB 4.048 42.033 38.000 -0.025 0.000 1.239 916 I HN -0.144 8.054 8.210 -0.021 0.000 0.421 917 P HA 0.142 4.639 4.420 0.128 0.000 0.281 917 P C -1.310 176.056 177.300 0.109 0.000 1.252 917 P CA -0.869 62.287 63.100 0.092 0.000 0.778 917 P CB 0.436 32.181 31.700 0.075 0.000 0.895 918 F N 4.122 124.104 119.950 0.053 0.000 2.490 918 F HA -0.110 4.423 4.527 0.010 0.000 0.357 918 F C -0.734 175.082 175.800 0.027 0.000 1.166 918 F CA -0.118 57.906 58.000 0.041 0.000 1.116 918 F CB 0.609 39.666 39.000 0.094 0.000 1.171 918 F HN 0.097 8.620 8.300 0.371 0.000 0.576 919 D N 8.837 129.234 120.400 -0.006 0.000 2.383 919 D HA 0.144 4.837 4.640 0.088 0.000 0.252 919 D C -0.929 175.380 176.300 0.016 0.000 1.166 919 D CA -1.317 52.695 54.000 0.019 0.000 0.879 919 D CB 0.791 41.558 40.800 -0.055 0.000 1.164 919 D HN -0.082 8.169 8.370 -0.198 0.000 0.462 920 P HA -0.016 4.190 4.420 -0.356 0.000 0.229 920 P C 0.038 177.291 177.300 -0.079 0.000 1.160 920 P CA 1.197 64.203 63.100 -0.156 0.000 0.777 920 P CB 0.296 31.985 31.700 -0.018 0.000 0.814 921 A N -3.008 119.800 122.820 -0.021 0.000 2.015 921 A HA -0.121 4.199 4.320 0.000 0.000 0.219 921 A C 1.223 178.788 177.584 -0.031 0.000 1.163 921 A CA 1.939 53.968 52.037 -0.014 0.000 0.646 921 A CB -0.518 18.479 19.000 -0.004 0.000 0.806 921 A HN 0.400 8.513 8.150 -0.002 0.035 0.448 922 E N -3.803 116.364 120.200 -0.056 0.000 2.158 922 E HA -0.263 4.060 4.350 -0.045 0.000 0.191 922 E C 1.555 178.141 176.600 -0.024 0.000 0.982 922 E CA 1.789 58.154 56.400 -0.058 0.000 0.823 922 E CB 0.090 29.719 29.700 -0.119 0.000 0.766 922 E HN -0.685 7.508 8.360 -0.071 0.125 0.468 923 M N -2.151 117.433 119.600 -0.027 0.000 2.059 923 M HA -0.251 4.276 4.480 0.079 0.000 0.259 923 M C 1.241 177.545 176.300 0.006 0.000 1.072 923 M CA 1.900 57.203 55.300 0.005 0.000 1.117 923 M CB 0.277 32.807 32.600 -0.117 0.000 1.320 923 M HN -0.630 7.511 8.290 -0.064 0.111 0.408 924 S N -1.266 114.429 115.700 -0.007 0.000 2.641 924 S HA 0.007 4.491 4.470 0.023 0.000 0.261 924 S C -0.447 174.157 174.600 0.007 0.000 1.257 924 S CA -0.333 57.875 58.200 0.013 0.000 0.983 924 S CB 0.765 63.980 63.200 0.025 0.000 0.990 924 S HN -0.538 7.755 8.310 -0.028 0.000 0.572 925 K N 0.000 120.406 120.400 0.010 0.000 2.780 925 K HA 0.000 4.321 4.320 0.002 0.000 0.191 925 K CA 0.000 56.290 56.287 0.004 0.000 0.838 925 K CB 0.000 32.504 32.500 0.007 0.000 1.064 925 K HN 0.000 8.260 8.250 0.016 0.000 0.543