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 2qwn_1_B DATA FIRST_RESID 812 DATA SEQUENCE MDPEKLKILE WIEGKERNIR ALLSTMHTVL WAGETKWKPV GMADLVTPEQ DATA SEQUENCE VKKVYRKAVL VVHPCKATGQ PYEQYAKMIF MELNDAWSEF ENQG 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 812 M HA 0.000 nan 4.480 nan 0.000 0.227 812 M C 0.000 176.329 176.300 0.048 0.000 1.140 812 M CA 0.000 55.322 55.300 0.037 0.000 0.988 812 M CB 0.000 32.618 32.600 0.030 0.000 1.302 813 D N 4.870 125.308 120.400 0.064 0.000 2.441 813 D HA 0.622 5.262 4.640 -0.000 0.000 0.231 813 D C -2.146 174.195 176.300 0.068 0.000 1.073 813 D CA -1.432 52.621 54.000 0.089 0.000 0.850 813 D CB 2.092 42.978 40.800 0.144 0.000 1.062 813 D HN 0.381 nan 8.370 nan 0.000 0.524 814 P HA -0.074 nan 4.420 nan 0.000 0.216 814 P C 1.042 178.313 177.300 -0.049 0.000 1.153 814 P CA 0.830 63.930 63.100 -0.001 0.000 0.848 814 P CB 0.490 32.185 31.700 -0.008 0.000 0.787 815 E N -0.379 119.749 120.200 -0.120 0.000 2.150 815 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 815 E C 2.019 178.438 176.600 -0.303 0.000 0.985 815 E CA 0.857 57.048 56.400 -0.348 0.000 0.814 815 E CB -0.128 29.138 29.700 -0.723 0.000 0.752 815 E HN 0.215 nan 8.360 nan 0.000 0.466 816 K N 0.613 121.020 120.400 0.012 0.000 2.025 816 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 816 K C 2.101 178.769 176.600 0.114 0.000 1.049 816 K CA 0.638 57.055 56.287 0.216 0.000 0.933 816 K CB -0.015 32.666 32.500 0.301 0.000 0.714 816 K HN -0.019 nan 8.250 nan 0.000 0.438 817 L N 1.635 122.900 121.223 0.071 0.000 2.127 817 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 817 L C 2.309 179.210 176.870 0.053 0.000 1.089 817 L CA 1.670 56.545 54.840 0.058 0.000 0.757 817 L CB -0.295 41.788 42.059 0.040 0.000 0.899 817 L HN 0.149 nan 8.230 nan 0.000 0.434 818 K N -0.562 119.849 120.400 0.019 0.000 2.103 818 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 818 K C 1.987 178.630 176.600 0.071 0.000 1.052 818 K CA 1.035 57.330 56.287 0.014 0.000 0.945 818 K CB 0.021 32.485 32.500 -0.060 0.000 0.722 818 K HN 0.248 nan 8.250 nan 0.000 0.443 819 I N 0.803 121.419 120.570 0.076 0.000 2.286 819 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 819 I C 2.077 178.359 176.117 0.274 0.000 1.104 819 I CA 0.946 62.362 61.300 0.193 0.000 1.397 819 I CB -0.398 37.713 38.000 0.184 0.000 1.072 819 I HN 0.172 nan 8.210 nan 0.000 0.417 820 L N 0.771 122.104 121.223 0.183 0.000 2.013 820 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 820 L C 2.549 179.498 176.870 0.132 0.000 1.073 820 L CA 1.738 56.664 54.840 0.144 0.000 0.753 820 L CB -0.552 41.571 42.059 0.106 0.000 0.890 820 L HN 0.281 nan 8.230 nan 0.000 0.432 821 E N -1.189 119.090 120.200 0.133 0.000 2.072 821 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 821 E C 1.819 178.512 176.600 0.155 0.000 0.985 821 E CA 1.282 57.751 56.400 0.114 0.000 0.801 821 E CB -0.214 29.540 29.700 0.090 0.000 0.750 821 E HN 0.469 nan 8.360 nan 0.000 0.452 822 W N 1.640 122.938 121.300 -0.004 0.000 2.333 822 W HA -0.229 4.431 4.660 -0.000 0.000 0.316 822 W C 1.778 178.300 176.519 0.004 0.000 1.215 822 W CA 1.649 58.989 57.345 -0.008 0.000 1.278 822 W CB -0.483 28.965 29.460 -0.020 0.000 1.154 822 W HN -0.043 nan 8.180 nan 0.000 0.486 823 I N 0.772 121.363 120.570 0.036 0.000 2.151 823 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 823 I C 2.479 178.493 176.117 -0.172 0.000 1.080 823 I CA 2.447 63.635 61.300 -0.187 0.000 1.339 823 I CB -0.751 37.259 38.000 0.017 0.000 1.039 823 I HN 0.232 nan 8.210 nan 0.000 0.409 824 E N 0.774 120.936 120.200 -0.062 0.000 2.299 824 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 824 E C 2.134 178.696 176.600 -0.063 0.000 0.998 824 E CA 1.006 57.376 56.400 -0.051 0.000 0.851 824 E CB -0.318 29.377 29.700 -0.009 0.000 0.795 824 E HN 0.398 nan 8.360 nan 0.000 0.492 825 G N 1.010 109.769 108.800 -0.068 0.000 2.448 825 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 825 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 825 G C 1.510 176.354 174.900 -0.094 0.000 1.135 825 G CA 0.372 45.438 45.100 -0.057 0.000 0.784 825 G HN 0.051 nan 8.290 nan 0.000 0.543 826 K N 0.741 121.034 120.400 -0.180 0.000 2.367 826 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 826 K C 0.377 176.887 176.600 -0.150 0.000 1.027 826 K CA 0.256 56.425 56.287 -0.196 0.000 1.075 826 K CB 0.372 32.659 32.500 -0.354 0.000 0.845 826 K HN 0.425 nan 8.250 nan 0.000 0.529 827 E N 1.356 121.478 120.200 -0.130 0.000 2.360 827 E HA -0.242 4.108 4.350 -0.000 0.000 0.238 827 E C -0.604 175.947 176.600 -0.083 0.000 1.186 827 E CA 0.258 56.606 56.400 -0.086 0.000 0.719 827 E CB -1.651 28.015 29.700 -0.058 0.000 1.236 827 E HN 0.305 nan 8.360 nan 0.000 0.386 828 R N -1.625 118.807 120.500 -0.113 0.000 3.641 828 R HA -0.211 4.129 4.340 -0.000 0.000 0.286 828 R C -0.114 176.148 176.300 -0.063 0.000 1.153 828 R CA 1.116 57.162 56.100 -0.090 0.000 0.775 828 R CB -2.389 27.877 30.300 -0.056 0.000 1.215 828 R HN 0.541 nan 8.270 nan 0.000 0.474 829 N N 0.788 119.441 118.700 -0.079 0.000 2.406 829 N HA 0.109 4.849 4.740 -0.000 0.000 0.251 829 N C 1.432 176.914 175.510 -0.047 0.000 1.069 829 N CA -0.246 52.779 53.050 -0.041 0.000 0.947 829 N CB 0.504 38.970 38.487 -0.035 0.000 1.111 829 N HN 0.161 nan 8.380 nan 0.000 0.497 830 I N 4.204 124.761 120.570 -0.021 0.000 2.163 830 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 830 I C 1.942 178.053 176.117 -0.010 0.000 1.085 830 I CA 1.617 62.902 61.300 -0.026 0.000 1.347 830 I CB -0.065 37.885 38.000 -0.084 0.000 1.044 830 I HN 0.605 nan 8.210 nan 0.000 0.408 831 R N 0.310 120.796 120.500 -0.024 0.000 2.081 831 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 831 R C 2.322 178.655 176.300 0.054 0.000 1.131 831 R CA 1.442 57.552 56.100 0.016 0.000 0.960 831 R CB -0.702 29.606 30.300 0.013 0.000 0.856 831 R HN 0.504 nan 8.270 nan 0.000 0.436 832 A N 1.177 124.011 122.820 0.023 0.000 1.902 832 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 832 A C 2.165 179.775 177.584 0.044 0.000 1.181 832 A CA 1.168 53.219 52.037 0.023 0.000 0.623 832 A CB -0.458 18.523 19.000 -0.032 0.000 0.818 832 A HN 0.161 nan 8.150 nan 0.000 0.443 833 L N -0.742 120.468 121.223 -0.022 0.000 2.005 833 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 833 L C 2.557 179.640 176.870 0.355 0.000 1.072 833 L CA 0.978 55.822 54.840 0.007 0.000 0.744 833 L CB -0.551 41.386 42.059 -0.202 0.000 0.895 833 L HN 0.343 nan 8.230 nan 0.000 0.433 834 L N -0.202 121.173 121.223 0.253 0.000 2.083 834 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 834 L C 2.688 179.800 176.870 0.404 0.000 1.083 834 L CA 1.637 56.667 54.840 0.318 0.000 0.752 834 L CB -0.576 41.638 42.059 0.259 0.000 0.899 834 L HN 0.431 nan 8.230 nan 0.000 0.433 835 S N -2.054 113.831 115.700 0.308 0.000 2.607 835 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 835 S C 1.334 176.173 174.600 0.398 0.000 0.969 835 S CA 0.766 59.141 58.200 0.293 0.000 0.927 835 S CB -0.305 63.005 63.200 0.183 0.000 0.772 835 S HN 0.545 nan 8.310 nan 0.000 0.533 836 T N -2.600 112.222 114.554 0.447 0.000 3.209 836 T HA 0.370 4.720 4.350 -0.000 0.000 0.295 836 T C 1.023 175.851 174.700 0.213 0.000 0.977 836 T CA -0.255 62.066 62.100 0.368 0.000 0.922 836 T CB -0.261 68.848 68.868 0.401 0.000 1.152 836 T HN 0.245 nan 8.240 nan 0.000 0.527 837 M N 2.444 122.229 119.600 0.308 0.000 2.279 837 M HA -0.108 4.372 4.480 -0.000 0.000 0.264 837 M C 2.372 178.483 176.300 -0.316 0.000 1.062 837 M CA 1.721 56.922 55.300 -0.165 0.000 1.099 837 M CB -0.245 32.201 32.600 -0.257 0.000 1.394 837 M HN 0.543 nan 8.290 nan 0.000 0.426 838 H N -1.830 117.229 119.070 -0.019 0.000 2.491 838 H HA -0.041 4.514 4.556 -0.000 0.000 0.290 838 H C 1.676 176.913 175.328 -0.151 0.000 1.050 838 H CA 1.715 57.760 56.048 -0.004 0.000 1.309 838 H CB -1.614 28.261 29.762 0.189 0.000 1.392 838 H HN 0.484 nan 8.280 nan 0.000 0.554 839 T N -0.870 113.269 114.554 -0.693 0.000 3.148 839 T HA 0.118 4.468 4.350 -0.000 0.000 0.253 839 T C 1.541 175.973 174.700 -0.447 0.000 1.134 839 T CA 0.608 62.403 62.100 -0.509 0.000 1.051 839 T CB -0.493 68.110 68.868 -0.442 0.000 0.959 839 T HN 0.356 nan 8.240 nan 0.000 0.525 840 V N -2.599 116.958 119.914 -0.595 0.000 3.398 840 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 840 V C 0.586 176.375 176.094 -0.510 0.000 1.496 840 V CA -0.745 61.199 62.300 -0.593 0.000 1.044 840 V CB -0.572 30.713 31.823 -0.897 0.000 0.880 840 V HN 0.311 nan 8.190 nan 0.000 0.443 841 L N 2.079 122.966 121.223 -0.561 0.000 2.483 841 L HA 0.207 4.546 4.340 -0.000 0.000 0.276 841 L C 0.732 177.294 176.870 -0.514 0.000 1.213 841 L CA -0.300 54.105 54.840 -0.723 0.000 0.843 841 L CB 0.272 41.789 42.059 -0.902 0.000 1.107 841 L HN 0.682 nan 8.230 nan 0.000 0.487 842 W N 1.647 122.804 121.300 -0.238 0.000 2.209 842 W HA 0.403 5.063 4.660 0.000 0.000 0.344 842 W C 0.194 176.625 176.519 -0.147 0.000 1.285 842 W CA -0.964 56.270 57.345 -0.186 0.000 1.267 842 W CB -0.233 29.130 29.460 -0.162 0.000 1.167 842 W HN 0.569 nan 8.180 nan 0.000 0.574 843 A N 3.162 126.033 122.820 0.085 0.000 2.524 843 A HA 0.487 4.807 4.320 -0.000 0.000 0.250 843 A C 1.380 179.072 177.584 0.180 0.000 1.078 843 A CA 0.800 52.872 52.037 0.059 0.000 0.761 843 A CB -0.621 18.409 19.000 0.050 0.000 1.012 843 A HN 2.074 nan 8.150 nan 0.000 0.500 844 G N 0.934 109.801 108.800 0.113 0.000 2.352 844 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.204 844 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.204 844 G C 0.245 175.232 174.900 0.146 0.000 1.004 844 G CA 0.127 45.335 45.100 0.180 0.000 0.648 844 G HN 0.823 nan 8.290 nan 0.000 0.491 845 E N 1.885 122.060 120.200 -0.042 0.000 2.366 845 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 845 E C 1.375 177.908 176.600 -0.111 0.000 1.015 845 E CA 0.977 57.233 56.400 -0.240 0.000 0.906 845 E CB 0.912 30.016 29.700 -0.993 0.000 0.979 845 E HN 0.566 nan 8.360 nan 0.000 0.443 846 T N 0.697 115.239 114.554 -0.020 0.000 2.986 846 T HA 0.202 4.552 4.350 -0.000 0.000 0.264 846 T C 1.093 175.801 174.700 0.014 0.000 0.964 846 T CA -0.285 61.817 62.100 0.003 0.000 0.895 846 T CB 0.241 69.125 68.868 0.027 0.000 1.163 846 T HN 0.253 nan 8.240 nan 0.000 0.517 847 K N 0.310 120.735 120.400 0.041 0.000 2.166 847 K HA 0.167 4.487 4.320 -0.000 0.000 0.201 847 K C 0.693 177.345 176.600 0.086 0.000 1.052 847 K CA 0.042 56.366 56.287 0.063 0.000 0.969 847 K CB 0.197 32.754 32.500 0.095 0.000 0.761 847 K HN 0.403 nan 8.250 nan 0.000 0.459 848 W N 3.708 124.942 121.300 -0.111 0.000 2.485 848 W HA 0.119 4.779 4.660 -0.000 0.000 0.315 848 W C -0.953 175.500 176.519 -0.110 0.000 1.304 848 W CA -0.274 57.003 57.345 -0.113 0.000 1.345 848 W CB 0.352 29.720 29.460 -0.153 0.000 1.368 848 W HN -0.147 nan 8.180 nan 0.000 0.497 849 K N 7.429 127.480 120.400 -0.581 0.000 2.234 849 K HA 0.292 4.612 4.320 -0.000 0.000 0.282 849 K C -2.180 173.861 176.600 -0.932 0.000 1.039 849 K CA -1.518 54.423 56.287 -0.575 0.000 0.928 849 K CB 0.394 32.657 32.500 -0.396 0.000 1.039 849 K HN 0.194 nan 8.250 nan 0.000 0.470 850 P HA -0.028 nan 4.420 nan 0.000 0.268 850 P C -0.941 176.068 177.300 -0.485 0.000 1.204 850 P CA -0.481 62.213 63.100 -0.676 0.000 0.768 850 P CB 0.522 31.679 31.700 -0.905 0.000 0.842 851 V N 0.842 120.580 119.914 -0.293 0.000 2.472 851 V HA 0.797 4.917 4.120 -0.000 0.000 0.290 851 V C 0.608 176.673 176.094 -0.048 0.000 1.037 851 V CA -0.738 61.471 62.300 -0.152 0.000 0.908 851 V CB 1.182 32.976 31.823 -0.048 0.000 0.985 851 V HN 0.623 nan 8.190 nan 0.000 0.454 852 G N 3.159 111.929 108.800 -0.050 0.000 2.389 852 G HA2 0.458 4.418 3.960 -0.000 0.000 0.317 852 G HA3 0.458 4.418 3.960 -0.000 0.000 0.317 852 G C 0.655 175.565 174.900 0.015 0.000 1.137 852 G CA -0.922 44.174 45.100 -0.006 0.000 0.870 852 G HN 0.585 nan 8.290 nan 0.000 0.496 853 M N 1.729 121.349 119.600 0.034 0.000 2.195 853 M HA -0.254 4.226 4.480 -0.000 0.000 0.254 853 M C 2.744 179.060 176.300 0.025 0.000 1.083 853 M CA 1.812 57.134 55.300 0.036 0.000 1.069 853 M CB -1.427 31.196 32.600 0.037 0.000 1.364 853 M HN 0.693 nan 8.290 nan 0.000 0.403 854 A N -0.240 122.589 122.820 0.014 0.000 2.024 854 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 854 A C 1.345 178.934 177.584 0.007 0.000 1.164 854 A CA 1.779 53.821 52.037 0.008 0.000 0.643 854 A CB -0.516 18.484 19.000 -0.001 0.000 0.806 854 A HN 0.478 nan 8.150 nan 0.000 0.451 855 D N -1.058 119.343 120.400 0.002 0.000 2.491 855 D HA 0.324 4.964 4.640 -0.000 0.000 0.228 855 D C 0.381 176.692 176.300 0.019 0.000 1.183 855 D CA 0.186 54.187 54.000 0.002 0.000 0.827 855 D CB 0.452 41.238 40.800 -0.022 0.000 0.989 855 D HN 0.414 nan 8.370 nan 0.000 0.494 856 L N -0.227 121.013 121.223 0.029 0.000 3.410 856 L HA 0.130 4.470 4.340 -0.000 0.000 0.309 856 L C 1.603 178.498 176.870 0.042 0.000 1.254 856 L CA 0.014 54.876 54.840 0.036 0.000 1.048 856 L CB 1.071 43.154 42.059 0.041 0.000 1.442 856 L HN -0.150 nan 8.230 nan 0.000 0.615 857 V N -0.708 119.233 119.914 0.046 0.000 2.229 857 V HA -0.135 3.985 4.120 -0.000 0.000 0.243 857 V C 1.583 177.726 176.094 0.080 0.000 1.042 857 V CA 2.093 64.427 62.300 0.056 0.000 1.000 857 V CB -0.725 31.125 31.823 0.044 0.000 0.637 857 V HN 0.634 nan 8.190 nan 0.000 0.446 858 T N -2.129 112.474 114.554 0.082 0.000 2.882 858 T HA 0.216 4.566 4.350 -0.000 0.000 0.287 858 T C -1.613 173.184 174.700 0.161 0.000 1.014 858 T CA -1.473 60.691 62.100 0.107 0.000 1.049 858 T CB 1.182 70.101 68.868 0.085 0.000 1.001 858 T HN 0.068 nan 8.240 nan 0.000 0.525 859 P HA -0.077 nan 4.420 nan 0.000 0.216 859 P C 1.219 178.689 177.300 0.283 0.000 1.150 859 P CA 1.054 64.374 63.100 0.368 0.000 0.837 859 P CB 0.042 31.928 31.700 0.310 0.000 0.786 860 E N -0.228 120.087 120.200 0.192 0.000 2.049 860 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 860 E C 2.192 178.869 176.600 0.129 0.000 1.007 860 E CA 1.337 57.829 56.400 0.153 0.000 0.809 860 E CB -0.875 28.888 29.700 0.106 0.000 0.749 860 E HN 0.366 nan 8.360 nan 0.000 0.450 861 Q N 0.194 120.055 119.800 0.103 0.000 2.014 861 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 861 Q C 2.391 178.440 176.000 0.081 0.000 0.993 861 Q CA 1.883 57.731 55.803 0.076 0.000 0.850 861 Q CB -0.322 28.451 28.738 0.058 0.000 0.916 861 Q HN 0.178 nan 8.270 nan 0.000 0.417 862 V N 1.181 121.138 119.914 0.072 0.000 2.332 862 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 862 V C 2.272 178.434 176.094 0.112 0.000 1.055 862 V CA 2.158 64.467 62.300 0.015 0.000 1.038 862 V CB -0.596 31.062 31.823 -0.276 0.000 0.651 862 V HN 0.339 nan 8.190 nan 0.000 0.450 863 K N 0.699 121.230 120.400 0.219 0.000 2.009 863 K HA -0.280 4.040 4.320 -0.000 0.000 0.210 863 K C 2.269 178.903 176.600 0.055 0.000 1.049 863 K CA 2.222 58.598 56.287 0.147 0.000 0.929 863 K CB -0.274 32.401 32.500 0.292 0.000 0.714 863 K HN 0.443 nan 8.250 nan 0.000 0.440 864 K N 0.060 120.509 120.400 0.081 0.000 2.074 864 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 864 K C 1.688 178.326 176.600 0.064 0.000 1.048 864 K CA 1.877 58.198 56.287 0.058 0.000 0.926 864 K CB -0.032 32.500 32.500 0.052 0.000 0.713 864 K HN 0.066 nan 8.250 nan 0.000 0.444 865 V N 0.442 120.415 119.914 0.097 0.000 2.488 865 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 865 V C 2.067 178.282 176.094 0.202 0.000 1.046 865 V CA 1.508 63.905 62.300 0.161 0.000 1.053 865 V CB -0.665 31.261 31.823 0.171 0.000 0.679 865 V HN 0.409 nan 8.190 nan 0.000 0.458 866 Y N 1.852 122.146 120.300 -0.009 0.000 2.145 866 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 866 Y C 2.682 178.510 175.900 -0.120 0.000 1.145 866 Y CA 1.749 59.790 58.100 -0.098 0.000 1.148 866 Y CB -0.275 38.031 38.460 -0.258 0.000 0.981 866 Y HN 0.070 nan 8.280 nan 0.000 0.507 867 R N 0.374 120.716 120.500 -0.264 0.000 2.117 867 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 867 R C 2.347 178.569 176.300 -0.130 0.000 1.143 867 R CA 1.613 57.555 56.100 -0.263 0.000 0.968 867 R CB -0.249 29.989 30.300 -0.103 0.000 0.863 867 R HN 0.261 nan 8.270 nan 0.000 0.444 868 K N 0.377 120.780 120.400 0.004 0.000 2.025 868 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 868 K C 2.113 178.804 176.600 0.152 0.000 1.049 868 K CA 1.348 57.719 56.287 0.140 0.000 0.933 868 K CB -0.180 32.475 32.500 0.258 0.000 0.714 868 K HN 0.159 nan 8.250 nan 0.000 0.438 869 A N 0.871 123.713 122.820 0.037 0.000 1.902 869 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 869 A C 2.405 179.858 177.584 -0.217 0.000 1.181 869 A CA 1.435 53.280 52.037 -0.320 0.000 0.623 869 A CB -0.695 18.083 19.000 -0.370 0.000 0.818 869 A HN 0.089 nan 8.150 nan 0.000 0.443 870 V N 0.264 120.031 119.914 -0.246 0.000 2.392 870 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 870 V C 2.538 178.695 176.094 0.105 0.000 1.059 870 V CA 1.680 63.921 62.300 -0.098 0.000 1.051 870 V CB -0.515 31.081 31.823 -0.379 0.000 0.658 870 V HN 0.536 nan 8.190 nan 0.000 0.455 871 L N -0.585 120.668 121.223 0.049 0.000 2.046 871 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 871 L C 2.507 179.444 176.870 0.111 0.000 1.077 871 L CA 1.808 56.699 54.840 0.085 0.000 0.747 871 L CB -0.818 41.269 42.059 0.046 0.000 0.896 871 L HN 0.256 nan 8.230 nan 0.000 0.432 872 V N 0.190 120.154 119.914 0.084 0.000 2.255 872 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 872 V C 2.246 178.458 176.094 0.195 0.000 1.051 872 V CA 1.834 64.193 62.300 0.098 0.000 1.018 872 V CB -0.500 31.307 31.823 -0.026 0.000 0.641 872 V HN 0.467 nan 8.190 nan 0.000 0.445 873 V N -2.292 117.716 119.914 0.158 0.000 3.577 873 V HA 0.250 4.370 4.120 -0.000 0.000 0.294 873 V C 0.929 177.127 176.094 0.174 0.000 1.317 873 V CA -0.179 62.287 62.300 0.276 0.000 1.169 873 V CB -1.610 30.337 31.823 0.207 0.000 1.011 873 V HN 0.606 nan 8.190 nan 0.000 0.426 874 H N 2.298 121.369 119.070 0.002 0.000 3.034 874 H HA 0.165 4.721 4.556 -0.000 0.000 0.324 874 H C -1.499 173.642 175.328 -0.313 0.000 1.015 874 H CA -0.571 55.314 56.048 -0.272 0.000 1.429 874 H CB 1.396 31.065 29.762 -0.154 0.000 1.429 874 H HN 0.156 nan 8.280 nan 0.000 0.585 875 P HA -0.184 nan 4.420 nan 0.000 0.220 875 P C 1.383 178.619 177.300 -0.108 0.000 1.148 875 P CA 0.755 63.649 63.100 -0.343 0.000 0.803 875 P CB 0.030 31.428 31.700 -0.504 0.000 0.782 876 C N 0.038 119.403 119.300 0.108 0.000 2.436 876 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 876 C C 2.442 177.432 174.990 0.001 0.000 1.241 876 C CA 1.413 60.475 59.018 0.073 0.000 1.721 876 C CB -1.464 26.335 27.740 0.097 0.000 2.043 876 C HN 0.085 nan 8.230 nan 0.000 0.472 877 K N 1.026 121.438 120.400 0.020 0.000 2.097 877 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 877 K C 1.969 178.553 176.600 -0.028 0.000 1.049 877 K CA 1.601 57.889 56.287 0.001 0.000 0.933 877 K CB -0.392 32.136 32.500 0.047 0.000 0.717 877 K HN 0.562 nan 8.250 nan 0.000 0.442 878 A N 0.647 123.441 122.820 -0.043 0.000 2.235 878 A HA 0.005 4.325 4.320 -0.000 0.000 0.208 878 A C 0.342 177.745 177.584 -0.303 0.000 1.172 878 A CA 0.398 52.322 52.037 -0.189 0.000 0.786 878 A CB -0.544 18.389 19.000 -0.112 0.000 0.804 878 A HN 0.173 nan 8.150 nan 0.000 0.479 879 T N 0.439 114.877 114.554 -0.193 0.000 2.867 879 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 879 T C 1.375 175.953 174.700 -0.204 0.000 0.989 879 T CA 0.941 62.933 62.100 -0.180 0.000 1.159 879 T CB 0.641 69.439 68.868 -0.116 0.000 0.928 879 T HN 1.288 nan 8.240 nan 0.000 0.538 880 G N 2.645 111.318 108.800 -0.212 0.000 2.162 880 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 880 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 880 G C 0.071 174.808 174.900 -0.271 0.000 0.976 880 G CA -0.266 44.714 45.100 -0.199 0.000 0.655 880 G HN 0.628 nan 8.290 nan 0.000 0.533 881 Q N -0.678 118.864 119.800 -0.429 0.000 2.226 881 Q HA 0.418 4.758 4.340 -0.000 0.000 0.256 881 Q C -1.607 174.035 176.000 -0.597 0.000 0.962 881 Q CA -1.727 53.687 55.803 -0.647 0.000 0.887 881 Q CB 1.631 29.614 28.738 -1.258 0.000 1.282 881 Q HN 0.103 nan 8.270 nan 0.000 0.449 882 P HA -0.082 nan 4.420 nan 0.000 0.226 882 P C 0.329 177.533 177.300 -0.161 0.000 1.153 882 P CA 1.143 64.111 63.100 -0.221 0.000 0.777 882 P CB -0.020 31.642 31.700 -0.065 0.000 0.794 883 Y N -2.545 117.608 120.300 -0.245 0.000 2.555 883 Y HA 0.417 4.967 4.550 0.000 0.000 0.259 883 Y C 1.794 177.488 175.900 -0.345 0.000 1.179 883 Y CA -0.912 57.070 58.100 -0.197 0.000 1.230 883 Y CB -1.068 37.049 38.460 -0.572 0.000 1.146 883 Y HN -0.095 nan 8.280 nan 0.000 0.526 884 E N 1.762 121.665 120.200 -0.495 0.000 2.065 884 E HA -0.412 3.938 4.350 -0.000 0.000 0.201 884 E C 2.139 178.592 176.600 -0.246 0.000 1.016 884 E CA 2.368 58.543 56.400 -0.375 0.000 0.818 884 E CB -0.026 29.463 29.700 -0.352 0.000 0.749 884 E HN 0.747 nan 8.360 nan 0.000 0.453 885 Q N -0.627 118.946 119.800 -0.378 0.000 2.124 885 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 885 Q C 1.825 177.685 176.000 -0.234 0.000 0.977 885 Q CA 2.021 57.600 55.803 -0.373 0.000 0.850 885 Q CB -0.367 28.053 28.738 -0.530 0.000 0.901 885 Q HN 0.542 nan 8.270 nan 0.000 0.429 886 Y N -0.168 120.187 120.300 0.092 0.000 2.243 886 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 886 Y C 2.577 178.610 175.900 0.222 0.000 1.124 886 Y CA 0.237 58.433 58.100 0.159 0.000 1.159 886 Y CB -0.402 38.182 38.460 0.207 0.000 1.008 886 Y HN 0.279 nan 8.280 nan 0.000 0.527 887 A N 1.172 124.222 122.820 0.384 0.000 1.892 887 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 887 A C 2.126 179.858 177.584 0.246 0.000 1.188 887 A CA 2.042 54.304 52.037 0.376 0.000 0.631 887 A CB -0.526 18.625 19.000 0.251 0.000 0.822 887 A HN 0.417 nan 8.150 nan 0.000 0.447 888 K N -1.005 119.480 120.400 0.141 0.000 2.097 888 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 888 K C 2.082 178.819 176.600 0.229 0.000 1.050 888 K CA 1.400 57.777 56.287 0.149 0.000 0.938 888 K CB -0.306 32.221 32.500 0.045 0.000 0.718 888 K HN 0.509 nan 8.250 nan 0.000 0.442 889 M N 0.609 120.332 119.600 0.205 0.000 2.108 889 M HA -0.186 4.293 4.480 -0.000 0.000 0.261 889 M C 2.163 178.628 176.300 0.275 0.000 1.066 889 M CA 1.678 57.113 55.300 0.224 0.000 1.107 889 M CB -0.354 32.391 32.600 0.241 0.000 1.356 889 M HN 0.107 nan 8.290 nan 0.000 0.406 890 I N -0.964 119.789 120.570 0.305 0.000 2.193 890 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 890 I C 2.294 178.593 176.117 0.303 0.000 1.084 890 I CA 1.055 62.559 61.300 0.339 0.000 1.365 890 I CB -0.478 37.637 38.000 0.190 0.000 1.064 890 I HN 0.146 nan 8.210 nan 0.000 0.410 891 F N 1.306 121.323 119.950 0.112 0.000 2.063 891 F HA -0.373 4.154 4.527 -0.000 0.000 0.298 891 F C 2.456 178.307 175.800 0.085 0.000 1.109 891 F CA 2.003 60.035 58.000 0.054 0.000 1.212 891 F CB -0.269 38.727 39.000 -0.007 0.000 0.973 891 F HN -0.017 nan 8.300 nan 0.000 0.480 892 M N 0.588 120.254 119.600 0.111 0.000 2.080 892 M HA -0.200 4.279 4.480 -0.000 0.000 0.260 892 M C 2.142 178.441 176.300 -0.001 0.000 1.068 892 M CA 2.071 57.375 55.300 0.008 0.000 1.109 892 M CB -0.908 31.767 32.600 0.125 0.000 1.342 892 M HN 0.326 nan 8.290 nan 0.000 0.405 893 E N -0.300 119.945 120.200 0.074 0.000 2.107 893 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 893 E C 1.919 178.546 176.600 0.045 0.000 0.982 893 E CA 1.125 57.555 56.400 0.050 0.000 0.809 893 E CB -0.363 29.372 29.700 0.058 0.000 0.756 893 E HN 0.525 nan 8.360 nan 0.000 0.459 894 L N 0.480 121.760 121.223 0.095 0.000 2.042 894 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 894 L C 2.133 179.148 176.870 0.240 0.000 1.076 894 L CA 1.835 56.783 54.840 0.180 0.000 0.749 894 L CB -0.603 41.568 42.059 0.186 0.000 0.893 894 L HN 0.278 nan 8.230 nan 0.000 0.432 895 N N -0.573 118.166 118.700 0.066 0.000 2.244 895 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 895 N C 1.173 176.734 175.510 0.085 0.000 1.016 895 N CA 0.925 54.017 53.050 0.070 0.000 0.866 895 N CB 0.060 38.438 38.487 -0.182 0.000 0.980 895 N HN 0.316 nan 8.380 nan 0.000 0.430 896 D N 0.580 121.002 120.400 0.037 0.000 2.213 896 D HA 0.044 4.684 4.640 -0.000 0.000 0.205 896 D C 1.891 178.201 176.300 0.016 0.000 0.961 896 D CA 0.361 54.373 54.000 0.020 0.000 0.853 896 D CB -0.174 40.627 40.800 0.003 0.000 0.967 896 D HN 0.192 nan 8.370 nan 0.000 0.496 897 A N 0.927 123.765 122.820 0.030 0.000 1.898 897 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 897 A C 2.112 179.727 177.584 0.051 0.000 1.181 897 A CA 1.000 53.052 52.037 0.025 0.000 0.620 897 A CB -1.129 17.881 19.000 0.018 0.000 0.819 897 A HN 0.454 nan 8.150 nan 0.000 0.442 898 W N 1.668 122.861 121.300 -0.178 0.000 2.388 898 W HA -0.187 4.473 4.660 -0.000 0.000 0.294 898 W C 2.408 178.859 176.519 -0.113 0.000 1.212 898 W CA 2.201 59.368 57.345 -0.296 0.000 1.271 898 W CB -0.300 28.617 29.460 -0.905 0.000 1.126 898 W HN 0.512 nan 8.180 nan 0.000 0.535 899 S N -0.013 115.632 115.700 -0.091 0.000 2.383 899 S HA -0.271 4.199 4.470 -0.000 0.000 0.227 899 S C 1.741 176.221 174.600 -0.200 0.000 1.026 899 S CA 1.582 59.685 58.200 -0.162 0.000 0.981 899 S CB -0.717 62.469 63.200 -0.024 0.000 0.818 899 S HN 0.485 nan 8.310 nan 0.000 0.472 900 E N -0.330 119.797 120.200 -0.122 0.000 2.152 900 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 900 E C 1.718 178.237 176.600 -0.134 0.000 0.983 900 E CA 0.862 57.199 56.400 -0.106 0.000 0.818 900 E CB -0.235 29.433 29.700 -0.052 0.000 0.758 900 E HN 0.661 nan 8.360 nan 0.000 0.467 901 F N 1.991 121.754 119.950 -0.313 0.000 2.171 901 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 901 F C 1.899 177.425 175.800 -0.458 0.000 1.090 901 F CA 1.398 59.181 58.000 -0.361 0.000 1.293 901 F CB 0.120 38.880 39.000 -0.400 0.000 1.013 901 F HN -0.022 nan 8.300 nan 0.000 0.486 902 E N -0.226 119.585 120.200 -0.649 0.000 2.285 902 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 902 E C 1.569 177.927 176.600 -0.404 0.000 0.997 902 E CA 0.459 56.478 56.400 -0.635 0.000 0.845 902 E CB -0.229 29.091 29.700 -0.633 0.000 0.782 902 E HN 0.469 nan 8.360 nan 0.000 0.491 903 N N 1.300 119.813 118.700 -0.313 0.000 2.331 903 N HA -0.079 4.661 4.740 -0.000 0.000 0.180 903 N C 0.283 175.659 175.510 -0.223 0.000 1.019 903 N CA 0.533 53.454 53.050 -0.215 0.000 0.881 903 N CB 0.016 38.410 38.487 -0.154 0.000 0.972 903 N HN 0.259 nan 8.380 nan 0.000 0.435 904 Q N 0.642 120.268 119.800 -0.291 0.000 2.244 904 Q HA 0.364 4.704 4.340 -0.000 0.000 0.276 904 Q C 0.700 176.536 176.000 -0.273 0.000 1.122 904 Q CA 0.248 55.886 55.803 -0.274 0.000 0.920 904 Q CB 0.178 28.717 28.738 -0.332 0.000 1.186 904 Q HN 0.334 nan 8.270 nan 0.000 0.393 905 G N 0.000 108.689 108.800 -0.186 0.000 5.446 905 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 905 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 905 G CA 0.000 45.008 45.100 -0.154 0.000 0.502 905 G HN 0.000 nan 8.290 nan 0.000 0.925