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 1p3o_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKT 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 814 A HA 0.000 nan 4.320 nan 0.000 0.244 814 A C 0.000 177.590 177.584 0.011 0.000 1.274 814 A CA 0.000 52.043 52.037 0.009 0.000 0.836 814 A CB 0.000 19.005 19.000 0.009 0.000 0.831 815 K N 2.150 122.558 120.400 0.013 0.000 2.358 815 K HA 0.551 4.870 4.320 -0.000 0.000 0.260 815 K C 0.427 177.037 176.600 0.018 0.000 0.956 815 K CA -0.360 55.935 56.287 0.014 0.000 0.834 815 K CB 1.907 34.415 32.500 0.013 0.000 1.102 815 K HN 0.944 nan 8.250 nan 0.000 0.431 816 T N 0.087 114.652 114.554 0.019 0.000 2.934 816 T HA -0.032 4.318 4.350 -0.000 0.000 0.321 816 T C 1.114 175.831 174.700 0.029 0.000 1.080 816 T CA 0.119 62.233 62.100 0.024 0.000 1.132 816 T CB 0.623 69.504 68.868 0.023 0.000 1.039 816 T HN 0.582 nan 8.240 nan 0.000 0.543 817 R N 1.729 122.251 120.500 0.036 0.000 2.237 817 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 817 R C 2.759 179.082 176.300 0.038 0.000 1.080 817 R CA 1.118 57.242 56.100 0.039 0.000 0.995 817 R CB -0.322 30.010 30.300 0.053 0.000 0.875 817 R HN 0.693 nan 8.270 nan 0.000 0.462 818 S N 0.428 116.154 115.700 0.042 0.000 2.368 818 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 818 S C 2.062 176.684 174.600 0.036 0.000 1.029 818 S CA 1.632 59.861 58.200 0.048 0.000 0.988 818 S CB -0.012 63.221 63.200 0.055 0.000 0.838 818 S HN 0.457 nan 8.310 nan 0.000 0.462 819 S N 2.224 117.942 115.700 0.029 0.000 2.383 819 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 819 S C 1.761 176.372 174.600 0.018 0.000 1.026 819 S CA 0.552 58.766 58.200 0.022 0.000 0.981 819 S CB -0.389 62.823 63.200 0.019 0.000 0.818 819 S HN 0.393 nan 8.310 nan 0.000 0.472 820 R N 1.742 122.253 120.500 0.018 0.000 2.105 820 R HA 0.057 4.396 4.340 -0.000 0.000 0.239 820 R C 2.366 178.672 176.300 0.010 0.000 1.135 820 R CA 1.352 57.461 56.100 0.014 0.000 0.967 820 R CB -0.582 29.728 30.300 0.017 0.000 0.861 820 R HN 0.562 nan 8.270 nan 0.000 0.442 821 A N 0.025 122.853 122.820 0.013 0.000 2.251 821 A HA 0.227 4.547 4.320 -0.000 0.000 0.209 821 A C 1.308 178.893 177.584 0.001 0.000 1.187 821 A CA 0.602 52.642 52.037 0.005 0.000 0.823 821 A CB -0.010 18.996 19.000 0.009 0.000 0.846 821 A HN 0.432 nan 8.150 nan 0.000 0.486 822 G N -0.820 107.985 108.800 0.009 0.000 2.221 822 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.265 822 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.265 822 G C -0.077 174.833 174.900 0.018 0.000 1.041 822 G CA 0.615 45.721 45.100 0.009 0.000 0.807 822 G HN 0.473 nan 8.290 nan 0.000 0.502 823 L N -1.237 120.006 121.223 0.034 0.000 2.322 823 L HA 0.532 4.872 4.340 -0.000 0.000 0.269 823 L C 1.249 178.176 176.870 0.095 0.000 1.012 823 L CA -1.265 53.612 54.840 0.062 0.000 0.815 823 L CB 1.464 43.564 42.059 0.069 0.000 1.295 823 L HN -0.044 nan 8.230 nan 0.000 0.438 824 Q N 0.412 120.304 119.800 0.154 0.000 2.349 824 Q HA 0.206 4.546 4.340 -0.000 0.000 0.209 824 Q C -0.077 176.051 176.000 0.214 0.000 0.920 824 Q CA 0.560 56.464 55.803 0.169 0.000 0.901 824 Q CB 0.265 29.124 28.738 0.201 0.000 1.021 824 Q HN 0.334 nan 8.270 nan 0.000 0.519 825 F N 3.315 123.272 119.950 0.012 0.000 2.459 825 F HA 0.135 4.662 4.527 -0.000 0.000 0.346 825 F C -1.617 174.193 175.800 0.018 0.000 1.128 825 F CA -2.431 55.578 58.000 0.015 0.000 1.268 825 F CB 0.137 39.148 39.000 0.018 0.000 1.161 825 F HN -0.081 nan 8.300 nan 0.000 0.583 826 P HA 0.035 nan 4.420 nan 0.000 0.273 826 P C 0.613 177.967 177.300 0.091 0.000 1.319 826 P CA 0.225 63.355 63.100 0.050 0.000 0.885 826 P CB 0.807 32.502 31.700 -0.009 0.000 1.015 827 V N 4.201 124.169 119.914 0.090 0.000 2.407 827 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 827 V C 2.663 178.823 176.094 0.110 0.000 1.055 827 V CA 2.704 65.059 62.300 0.092 0.000 1.049 827 V CB -1.342 30.525 31.823 0.073 0.000 0.662 827 V HN 0.607 nan 8.190 nan 0.000 0.455 828 G N -0.248 108.609 108.800 0.096 0.000 2.394 828 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.215 828 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.215 828 G C 1.666 176.626 174.900 0.100 0.000 1.165 828 G CA 0.776 45.941 45.100 0.108 0.000 0.784 828 G HN 0.446 nan 8.290 nan 0.000 0.535 829 R N -0.039 120.503 120.500 0.070 0.000 2.096 829 R HA -0.018 4.322 4.340 -0.000 0.000 0.235 829 R C 2.393 178.744 176.300 0.085 0.000 1.127 829 R CA 1.376 57.510 56.100 0.057 0.000 0.968 829 R CB -0.433 29.885 30.300 0.030 0.000 0.861 829 R HN 0.220 nan 8.270 nan 0.000 0.440 830 V N 0.062 120.039 119.914 0.105 0.000 2.719 830 V HA -0.144 3.976 4.120 -0.000 0.000 0.252 830 V C 2.071 178.253 176.094 0.146 0.000 1.065 830 V CA 1.705 64.073 62.300 0.112 0.000 1.086 830 V CB -0.506 31.384 31.823 0.111 0.000 0.700 830 V HN 0.460 nan 8.190 nan 0.000 0.467 831 H N 0.775 119.869 119.070 0.041 0.000 2.403 831 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 831 H C 2.383 177.736 175.328 0.041 0.000 1.059 831 H CA 1.814 57.883 56.048 0.036 0.000 1.363 831 H CB 0.023 29.805 29.762 0.033 0.000 1.410 831 H HN 0.294 nan 8.280 nan 0.000 0.528 832 R N -0.019 120.564 120.500 0.138 0.000 2.062 832 R HA -0.055 4.285 4.340 -0.000 0.000 0.231 832 R C 2.508 178.859 176.300 0.085 0.000 1.136 832 R CA 1.293 57.417 56.100 0.041 0.000 0.948 832 R CB -0.248 30.067 30.300 0.024 0.000 0.845 832 R HN 0.295 nan 8.270 nan 0.000 0.430 833 L N 0.887 122.171 121.223 0.103 0.000 2.079 833 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 833 L C 2.479 179.456 176.870 0.178 0.000 1.081 833 L CA 1.110 56.023 54.840 0.120 0.000 0.752 833 L CB -0.373 41.750 42.059 0.107 0.000 0.896 833 L HN 0.305 nan 8.230 nan 0.000 0.433 834 L N -0.698 120.624 121.223 0.166 0.000 2.083 834 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 834 L C 2.855 179.891 176.870 0.277 0.000 1.083 834 L CA 1.266 56.214 54.840 0.180 0.000 0.752 834 L CB -0.347 41.777 42.059 0.107 0.000 0.899 834 L HN 0.263 nan 8.230 nan 0.000 0.433 835 R N 0.302 120.918 120.500 0.194 0.000 2.057 835 R HA -0.168 4.172 4.340 -0.000 0.000 0.229 835 R C 2.281 178.649 176.300 0.112 0.000 1.136 835 R CA 1.478 57.660 56.100 0.136 0.000 0.952 835 R CB -0.415 29.917 30.300 0.053 0.000 0.848 835 R HN 0.307 nan 8.270 nan 0.000 0.430 836 K N 0.858 121.314 120.400 0.093 0.000 2.211 836 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 836 K C 1.717 178.339 176.600 0.036 0.000 1.047 836 K CA 1.812 58.132 56.287 0.056 0.000 0.935 836 K CB -0.203 32.327 32.500 0.050 0.000 0.728 836 K HN 0.248 nan 8.250 nan 0.000 0.452 837 G N 0.810 109.671 108.800 0.102 0.000 2.920 837 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.208 837 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.208 837 G C -0.518 174.081 174.900 -0.503 0.000 1.159 837 G CA -0.101 44.934 45.100 -0.108 0.000 0.784 837 G HN 0.521 nan 8.290 nan 0.000 0.535 838 N N -1.248 117.340 118.700 -0.186 0.000 2.573 838 N HA -0.195 4.545 4.740 -0.000 0.000 0.280 838 N C -0.155 175.185 175.510 -0.283 0.000 1.187 838 N CA 0.508 53.458 53.050 -0.168 0.000 0.717 838 N CB -1.078 37.313 38.487 -0.160 0.000 0.899 838 N HN 0.517 nan 8.380 nan 0.000 0.546 839 Y N -1.033 119.278 120.300 0.018 0.000 2.444 839 Y HA 0.611 5.160 4.550 -0.000 0.000 0.252 839 Y C 1.121 177.028 175.900 0.011 0.000 1.091 839 Y CA 0.450 58.558 58.100 0.014 0.000 1.276 839 Y CB 0.785 39.254 38.460 0.016 0.000 1.170 839 Y HN 0.497 nan 8.280 nan 0.000 0.517 840 A N -0.736 122.175 122.820 0.152 0.000 2.566 840 A HA 0.442 4.761 4.320 -0.000 0.000 0.290 840 A C 0.135 177.759 177.584 0.068 0.000 1.071 840 A CA -0.598 51.493 52.037 0.090 0.000 0.658 840 A CB 0.647 19.699 19.000 0.086 0.000 1.285 840 A HN -0.110 nan 8.150 nan 0.000 0.427 841 E N 0.247 120.474 120.200 0.046 0.000 2.051 841 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 841 E C 0.548 177.177 176.600 0.048 0.000 0.991 841 E CA 1.723 58.145 56.400 0.037 0.000 0.799 841 E CB -0.110 29.605 29.700 0.026 0.000 0.748 841 E HN 0.622 nan 8.360 nan 0.000 0.449 842 R N -1.133 119.399 120.500 0.053 0.000 2.837 842 R HA 0.663 5.002 4.340 -0.000 0.000 0.271 842 R C -0.989 175.357 176.300 0.076 0.000 0.993 842 R CA -0.794 55.345 56.100 0.064 0.000 0.931 842 R CB 1.729 32.059 30.300 0.050 0.000 1.206 842 R HN -0.261 nan 8.270 nan 0.000 0.474 843 V N 1.454 121.434 119.914 0.110 0.000 2.407 843 V HA 0.467 4.587 4.120 -0.000 0.000 0.291 843 V C 0.597 176.741 176.094 0.083 0.000 1.018 843 V CA -0.671 61.693 62.300 0.106 0.000 0.842 843 V CB 1.488 33.429 31.823 0.197 0.000 0.996 843 V HN 0.959 nan 8.190 nan 0.000 0.426 844 G N 2.896 111.699 108.800 0.005 0.000 2.664 844 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 844 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 844 G C 1.095 175.936 174.900 -0.098 0.000 1.225 844 G CA 0.232 45.323 45.100 -0.015 0.000 0.849 844 G HN 1.016 nan 8.290 nan 0.000 0.581 845 A N 0.521 123.307 122.820 -0.057 0.000 1.969 845 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 845 A C 2.542 180.054 177.584 -0.119 0.000 1.169 845 A CA 2.108 54.086 52.037 -0.098 0.000 0.635 845 A CB -0.687 18.313 19.000 0.001 0.000 0.810 845 A HN 1.014 nan 8.150 nan 0.000 0.445 846 G N -0.647 108.115 108.800 -0.065 0.000 2.448 846 G HA2 0.100 4.060 3.960 -0.000 0.000 0.218 846 G HA3 0.100 4.060 3.960 -0.000 0.000 0.218 846 G C 1.664 176.550 174.900 -0.024 0.000 1.135 846 G CA 1.192 46.278 45.100 -0.023 0.000 0.784 846 G HN 0.715 nan 8.290 nan 0.000 0.543 847 A N 2.050 124.816 122.820 -0.090 0.000 1.873 847 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 847 A C 1.032 178.576 177.584 -0.067 0.000 1.193 847 A CA 2.171 54.151 52.037 -0.095 0.000 0.629 847 A CB -1.254 17.667 19.000 -0.130 0.000 0.826 847 A HN 0.424 nan 8.150 nan 0.000 0.447 848 P HA -0.051 nan 4.420 nan 0.000 0.219 848 P C 1.588 178.891 177.300 0.005 0.000 1.150 848 P CA 1.272 64.329 63.100 -0.072 0.000 0.814 848 P CB -0.188 31.431 31.700 -0.136 0.000 0.787 849 V N -0.683 119.232 119.914 0.001 0.000 2.295 849 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 849 V C 2.611 178.738 176.094 0.055 0.000 1.049 849 V CA 1.761 64.078 62.300 0.028 0.000 1.024 849 V CB -1.447 30.386 31.823 0.018 0.000 0.648 849 V HN 0.004 nan 8.190 nan 0.000 0.447 850 Y N -0.329 119.941 120.300 -0.051 0.000 2.200 850 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 850 Y C 2.297 178.167 175.900 -0.049 0.000 1.137 850 Y CA 1.670 59.739 58.100 -0.051 0.000 1.163 850 Y CB 0.095 38.520 38.460 -0.058 0.000 0.988 850 Y HN 0.237 nan 8.280 nan 0.000 0.518 851 L N 0.180 121.528 121.223 0.208 0.000 2.156 851 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 851 L C 2.314 179.226 176.870 0.070 0.000 1.095 851 L CA 1.918 56.831 54.840 0.122 0.000 0.770 851 L CB -1.026 41.058 42.059 0.042 0.000 0.914 851 L HN 0.197 nan 8.230 nan 0.000 0.439 852 A N -0.571 122.290 122.820 0.069 0.000 1.969 852 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 852 A C 2.422 179.983 177.584 -0.038 0.000 1.169 852 A CA 1.451 53.536 52.037 0.080 0.000 0.635 852 A CB -0.923 18.158 19.000 0.135 0.000 0.810 852 A HN 0.536 nan 8.150 nan 0.000 0.445 853 A N -0.480 122.309 122.820 -0.052 0.000 1.898 853 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 853 A C 2.188 179.704 177.584 -0.113 0.000 1.181 853 A CA 1.648 53.616 52.037 -0.116 0.000 0.620 853 A CB -0.881 18.011 19.000 -0.180 0.000 0.819 853 A HN 0.364 nan 8.150 nan 0.000 0.442 854 V N 0.335 120.214 119.914 -0.059 0.000 2.343 854 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 854 V C 2.554 178.631 176.094 -0.028 0.000 1.051 854 V CA 1.913 64.223 62.300 0.016 0.000 1.036 854 V CB -0.804 31.073 31.823 0.089 0.000 0.654 854 V HN 0.554 nan 8.190 nan 0.000 0.451 855 L N -0.280 120.866 121.223 -0.128 0.000 2.056 855 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 855 L C 2.591 179.076 176.870 -0.641 0.000 1.078 855 L CA 1.971 56.661 54.840 -0.250 0.000 0.749 855 L CB -0.563 41.424 42.059 -0.120 0.000 0.901 855 L HN 0.415 nan 8.230 nan 0.000 0.433 856 E N -0.182 119.476 120.200 -0.903 0.000 2.051 856 E HA -0.291 4.059 4.350 -0.000 0.000 0.192 856 E C 2.222 178.587 176.600 -0.391 0.000 0.991 856 E CA 1.377 57.169 56.400 -1.014 0.000 0.799 856 E CB -0.204 29.133 29.700 -0.606 0.000 0.748 856 E HN 0.440 nan 8.360 nan 0.000 0.449 857 Y N 1.080 121.200 120.300 -0.301 0.000 2.207 857 Y HA -0.196 4.354 4.550 -0.000 0.000 0.287 857 Y C 1.760 177.575 175.900 -0.141 0.000 1.156 857 Y CA 1.567 59.561 58.100 -0.177 0.000 1.182 857 Y CB -0.193 38.182 38.460 -0.142 0.000 0.979 857 Y HN 0.044 nan 8.280 nan 0.000 0.521 858 L N -0.360 120.659 121.223 -0.339 0.000 2.072 858 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 858 L C 2.743 179.449 176.870 -0.274 0.000 1.079 858 L CA 1.779 56.398 54.840 -0.367 0.000 0.752 858 L CB -1.048 40.928 42.059 -0.138 0.000 0.906 858 L HN 0.391 nan 8.230 nan 0.000 0.436 859 T N -1.986 112.443 114.554 -0.208 0.000 2.881 859 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 859 T C 1.845 176.487 174.700 -0.097 0.000 1.068 859 T CA 1.045 63.090 62.100 -0.091 0.000 1.131 859 T CB -0.135 68.761 68.868 0.048 0.000 0.871 859 T HN 0.298 nan 8.240 nan 0.000 0.479 860 A N 1.366 124.090 122.820 -0.160 0.000 1.873 860 A HA 0.017 4.336 4.320 -0.000 0.000 0.215 860 A C 2.299 179.794 177.584 -0.149 0.000 1.186 860 A CA 1.842 53.807 52.037 -0.121 0.000 0.616 860 A CB -0.911 18.017 19.000 -0.120 0.000 0.823 860 A HN 0.558 nan 8.150 nan 0.000 0.442 861 E N 0.136 120.176 120.200 -0.267 0.000 2.038 861 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 861 E C 1.756 178.268 176.600 -0.146 0.000 1.000 861 E CA 1.515 57.761 56.400 -0.258 0.000 0.803 861 E CB -0.364 29.069 29.700 -0.446 0.000 0.750 861 E HN 0.577 nan 8.360 nan 0.000 0.448 862 I N -0.208 120.285 120.570 -0.128 0.000 2.315 862 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 862 I C 1.955 178.048 176.117 -0.040 0.000 1.117 862 I CA 0.750 62.009 61.300 -0.068 0.000 1.404 862 I CB 0.041 38.011 38.000 -0.049 0.000 1.071 862 I HN 0.182 nan 8.210 nan 0.000 0.419 863 L N 0.300 121.500 121.223 -0.037 0.000 2.141 863 L HA -0.219 4.120 4.340 -0.000 0.000 0.209 863 L C 2.426 179.283 176.870 -0.022 0.000 1.094 863 L CA 1.118 55.949 54.840 -0.015 0.000 0.763 863 L CB -0.550 41.508 42.059 -0.002 0.000 0.908 863 L HN 0.272 nan 8.230 nan 0.000 0.437 864 E N 0.989 121.166 120.200 -0.039 0.000 2.038 864 E HA -0.223 4.126 4.350 -0.000 0.000 0.195 864 E C 2.170 178.751 176.600 -0.032 0.000 1.000 864 E CA 1.531 57.910 56.400 -0.035 0.000 0.803 864 E CB -0.273 29.401 29.700 -0.043 0.000 0.750 864 E HN 0.371 nan 8.360 nan 0.000 0.448 865 L N -0.143 121.060 121.223 -0.033 0.000 2.131 865 L HA -0.109 4.230 4.340 -0.000 0.000 0.210 865 L C 2.491 179.351 176.870 -0.018 0.000 1.092 865 L CA 0.933 55.758 54.840 -0.025 0.000 0.759 865 L CB -0.569 41.476 42.059 -0.023 0.000 0.903 865 L HN 0.230 nan 8.230 nan 0.000 0.435 866 A N 0.558 123.373 122.820 -0.008 0.000 1.841 866 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 866 A C 2.450 180.015 177.584 -0.031 0.000 1.195 866 A CA 1.580 53.625 52.037 0.013 0.000 0.611 866 A CB -1.391 17.631 19.000 0.036 0.000 0.835 866 A HN 0.392 nan 8.150 nan 0.000 0.443 867 G N 0.211 108.991 108.800 -0.033 0.000 2.469 867 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 867 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 867 G C 1.389 176.235 174.900 -0.091 0.000 1.136 867 G CA 1.320 46.384 45.100 -0.059 0.000 0.759 867 G HN 0.535 nan 8.290 nan 0.000 0.562 868 N N 1.364 120.023 118.700 -0.068 0.000 2.084 868 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 868 N C 2.550 178.000 175.510 -0.100 0.000 1.030 868 N CA 1.443 54.452 53.050 -0.068 0.000 0.849 868 N CB -0.764 37.697 38.487 -0.043 0.000 1.012 868 N HN 0.322 nan 8.380 nan 0.000 0.423 869 A N 1.138 123.895 122.820 -0.105 0.000 1.908 869 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 869 A C 2.398 179.791 177.584 -0.318 0.000 1.181 869 A CA 2.142 54.104 52.037 -0.125 0.000 0.627 869 A CB -0.928 18.046 19.000 -0.043 0.000 0.818 869 A HN 0.343 nan 8.150 nan 0.000 0.445 870 A N -0.361 122.154 122.820 -0.509 0.000 1.865 870 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 870 A C 2.278 179.673 177.584 -0.314 0.000 1.191 870 A CA 1.908 53.503 52.037 -0.737 0.000 0.623 870 A CB -0.600 18.115 19.000 -0.475 0.000 0.826 870 A HN 0.552 nan 8.150 nan 0.000 0.444 871 R N -0.449 119.940 120.500 -0.184 0.000 2.091 871 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 871 R C 1.399 177.649 176.300 -0.084 0.000 1.136 871 R CA 1.890 57.928 56.100 -0.103 0.000 0.959 871 R CB -0.436 29.821 30.300 -0.071 0.000 0.856 871 R HN 0.498 nan 8.270 nan 0.000 0.437 872 D N 0.221 120.568 120.400 -0.088 0.000 2.221 872 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 872 D C 0.534 176.809 176.300 -0.041 0.000 0.982 872 D CA 0.980 54.948 54.000 -0.054 0.000 0.857 872 D CB -0.165 40.609 40.800 -0.044 0.000 0.934 872 D HN 0.301 nan 8.370 nan 0.000 0.475 873 N N 0.594 119.260 118.700 -0.058 0.000 2.321 873 N HA 0.042 4.782 4.740 -0.000 0.000 0.242 873 N C -0.126 175.382 175.510 -0.003 0.000 1.141 873 N CA -0.033 53.013 53.050 -0.007 0.000 0.864 873 N CB 0.761 39.281 38.487 0.055 0.000 1.100 873 N HN 0.173 nan 8.380 nan 0.000 0.510 874 K N -0.022 120.363 120.400 -0.025 0.000 3.130 874 K HA -0.181 4.139 4.320 -0.000 0.000 0.282 874 K C -0.432 176.164 176.600 -0.007 0.000 1.145 874 K CA 0.973 57.251 56.287 -0.014 0.000 0.831 874 K CB -0.861 31.639 32.500 -0.001 0.000 1.226 874 K HN 0.205 nan 8.250 nan 0.000 0.478 875 K N -0.104 120.283 120.400 -0.021 0.000 2.156 875 K HA 0.250 4.570 4.320 -0.000 0.000 0.254 875 K C 0.888 177.478 176.600 -0.017 0.000 0.950 875 K CA -0.515 55.779 56.287 0.011 0.000 0.849 875 K CB 1.729 34.288 32.500 0.099 0.000 1.100 875 K HN -0.133 nan 8.250 nan 0.000 0.434 876 T N 0.752 115.313 114.554 0.011 0.000 3.037 876 T HA 0.035 4.385 4.350 -0.000 0.000 0.251 876 T C 0.494 175.206 174.700 0.020 0.000 1.079 876 T CA 0.503 62.605 62.100 0.004 0.000 1.067 876 T CB 0.158 69.031 68.868 0.007 0.000 0.948 876 T HN 0.305 nan 8.240 nan 0.000 0.496 877 R N 1.635 122.168 120.500 0.055 0.000 2.310 877 R HA 0.435 4.775 4.340 -0.000 0.000 0.324 877 R C -0.791 175.604 176.300 0.159 0.000 0.955 877 R CA -0.493 55.652 56.100 0.075 0.000 0.830 877 R CB 0.356 30.691 30.300 0.059 0.000 1.154 877 R HN 0.245 nan 8.270 nan 0.000 0.458 878 I N 7.019 127.681 120.570 0.154 0.000 2.683 878 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 878 I C 0.782 177.016 176.117 0.194 0.000 1.175 878 I CA 0.503 61.983 61.300 0.299 0.000 1.429 878 I CB 0.320 38.411 38.000 0.152 0.000 1.371 878 I HN 0.575 nan 8.210 nan 0.000 0.569 879 I N 4.256 124.879 120.570 0.089 0.000 3.206 879 I HA 0.490 4.660 4.170 -0.000 0.000 0.313 879 I C -2.325 173.688 176.117 -0.174 0.000 1.103 879 I CA -2.390 58.824 61.300 -0.143 0.000 0.985 879 I CB 1.407 39.253 38.000 -0.258 0.000 1.240 879 I HN 0.203 nan 8.210 nan 0.000 0.464 880 P HA -0.212 nan 4.420 nan 0.000 0.216 880 P C 1.528 178.770 177.300 -0.096 0.000 1.157 880 P CA 1.988 65.039 63.100 -0.081 0.000 0.880 880 P CB -0.084 31.579 31.700 -0.063 0.000 0.791 881 R N -0.709 119.688 120.500 -0.171 0.000 2.117 881 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 881 R C 2.071 178.350 176.300 -0.035 0.000 1.143 881 R CA 1.876 57.904 56.100 -0.119 0.000 0.968 881 R CB -1.148 29.065 30.300 -0.145 0.000 0.863 881 R HN 0.363 nan 8.270 nan 0.000 0.444 882 H N -0.474 118.595 119.070 -0.001 0.000 2.389 882 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 882 H C 1.989 177.315 175.328 -0.004 0.000 1.081 882 H CA 1.323 57.370 56.048 -0.003 0.000 1.345 882 H CB 0.047 29.808 29.762 -0.002 0.000 1.393 882 H HN 0.166 nan 8.280 nan 0.000 0.520 883 L N 0.328 121.610 121.223 0.098 0.000 2.072 883 L HA -0.184 4.156 4.340 -0.000 0.000 0.205 883 L C 2.691 179.582 176.870 0.035 0.000 1.079 883 L CA 1.073 55.945 54.840 0.053 0.000 0.752 883 L CB -0.263 41.814 42.059 0.030 0.000 0.906 883 L HN 0.257 nan 8.230 nan 0.000 0.436 884 Q N 0.767 120.582 119.800 0.025 0.000 2.050 884 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 884 Q C 2.166 178.180 176.000 0.023 0.000 0.980 884 Q CA 1.805 57.617 55.803 0.016 0.000 0.840 884 Q CB -0.391 28.350 28.738 0.005 0.000 0.898 884 Q HN 0.426 nan 8.270 nan 0.000 0.424 885 L N -0.123 121.123 121.223 0.039 0.000 2.079 885 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 885 L C 2.405 179.293 176.870 0.028 0.000 1.081 885 L CA 1.094 55.957 54.840 0.039 0.000 0.752 885 L CB -0.637 41.460 42.059 0.062 0.000 0.896 885 L HN 0.391 nan 8.230 nan 0.000 0.433 886 A N -0.817 122.021 122.820 0.031 0.000 1.929 886 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 886 A C 2.278 179.866 177.584 0.007 0.000 1.176 886 A CA 1.371 53.417 52.037 0.016 0.000 0.628 886 A CB -0.548 18.461 19.000 0.016 0.000 0.816 886 A HN 0.186 nan 8.150 nan 0.000 0.444 887 V N 0.122 120.041 119.914 0.009 0.000 2.323 887 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 887 V C 2.527 178.624 176.094 0.005 0.000 1.041 887 V CA 1.675 63.978 62.300 0.004 0.000 1.025 887 V CB -0.700 31.126 31.823 0.005 0.000 0.656 887 V HN 0.408 nan 8.190 nan 0.000 0.451 888 R N 0.705 121.210 120.500 0.008 0.000 2.235 888 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 888 R C 1.510 177.814 176.300 0.007 0.000 1.059 888 R CA 0.516 56.621 56.100 0.007 0.000 0.997 888 R CB -0.917 29.388 30.300 0.008 0.000 0.884 888 R HN 0.497 nan 8.270 nan 0.000 0.462 889 N N 0.934 119.638 118.700 0.007 0.000 2.336 889 N HA -0.052 4.688 4.740 -0.000 0.000 0.189 889 N C -0.632 174.879 175.510 0.003 0.000 1.113 889 N CA 0.256 53.309 53.050 0.005 0.000 0.858 889 N CB 0.319 38.810 38.487 0.006 0.000 0.970 889 N HN 0.177 nan 8.380 nan 0.000 0.471 890 D N 0.198 120.599 120.400 0.002 0.000 2.440 890 D HA 0.155 4.795 4.640 -0.000 0.000 0.239 890 D C 0.834 177.135 176.300 0.003 0.000 1.084 890 D CA -0.350 53.651 54.000 0.000 0.000 0.843 890 D CB 1.287 42.085 40.800 -0.004 0.000 1.097 890 D HN -0.105 nan 8.370 nan 0.000 0.531 891 E N 2.058 122.261 120.200 0.005 0.000 2.086 891 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 891 E C 1.032 177.637 176.600 0.008 0.000 1.027 891 E CA 1.581 57.985 56.400 0.006 0.000 0.830 891 E CB 0.261 29.965 29.700 0.007 0.000 0.751 891 E HN 0.637 nan 8.360 nan 0.000 0.456 892 E N 0.247 120.452 120.200 0.009 0.000 2.028 892 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 892 E C 2.243 178.849 176.600 0.010 0.000 0.988 892 E CA 0.693 57.101 56.400 0.013 0.000 0.799 892 E CB -0.011 29.701 29.700 0.021 0.000 0.755 892 E HN 0.174 nan 8.360 nan 0.000 0.447 893 L N 1.036 122.260 121.223 0.002 0.000 2.046 893 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 893 L C 2.385 179.256 176.870 0.002 0.000 1.077 893 L CA 1.146 55.984 54.840 -0.003 0.000 0.747 893 L CB -0.437 41.614 42.059 -0.013 0.000 0.896 893 L HN 0.198 nan 8.230 nan 0.000 0.432 894 N N 0.471 119.173 118.700 0.004 0.000 2.104 894 N HA -0.268 4.472 4.740 -0.000 0.000 0.190 894 N C 1.804 177.319 175.510 0.007 0.000 1.024 894 N CA 1.631 54.684 53.050 0.005 0.000 0.853 894 N CB -0.033 38.458 38.487 0.005 0.000 1.008 894 N HN 0.163 nan 8.380 nan 0.000 0.424 895 K N -0.397 120.008 120.400 0.008 0.000 2.025 895 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 895 K C 1.879 178.486 176.600 0.011 0.000 1.049 895 K CA 0.940 57.233 56.287 0.010 0.000 0.933 895 K CB -0.306 32.201 32.500 0.011 0.000 0.714 895 K HN 0.213 nan 8.250 nan 0.000 0.438 896 L N 1.144 122.374 121.223 0.012 0.000 2.187 896 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 896 L C 0.983 177.861 176.870 0.012 0.000 1.100 896 L CA 1.654 56.502 54.840 0.014 0.000 0.765 896 L CB 0.032 42.099 42.059 0.014 0.000 0.904 896 L HN 0.189 nan 8.230 nan 0.000 0.437 897 L N -1.044 120.185 121.223 0.010 0.000 3.218 897 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 897 L C 1.768 178.643 176.870 0.009 0.000 1.287 897 L CA 0.221 55.067 54.840 0.010 0.000 1.024 897 L CB -0.149 41.915 42.059 0.008 0.000 1.409 897 L HN 0.174 nan 8.230 nan 0.000 0.580 898 G N 0.154 108.960 108.800 0.009 0.000 2.535 898 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 898 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 898 G C 1.268 176.173 174.900 0.008 0.000 1.122 898 G CA 0.275 45.380 45.100 0.008 0.000 0.769 898 G HN 0.344 nan 8.290 nan 0.000 0.549 899 R N -0.586 119.920 120.500 0.009 0.000 2.668 899 R HA 0.344 4.684 4.340 -0.000 0.000 0.435 899 R C -1.081 175.224 176.300 0.010 0.000 1.059 899 R CA -0.177 55.928 56.100 0.009 0.000 1.073 899 R CB 1.461 31.767 30.300 0.010 0.000 1.401 899 R HN 0.123 nan 8.270 nan 0.000 0.590 900 V N 0.408 120.328 119.914 0.010 0.000 2.715 900 V HA 0.431 4.550 4.120 -0.000 0.000 0.310 900 V C 0.032 176.131 176.094 0.008 0.000 1.054 900 V CA -0.505 61.801 62.300 0.010 0.000 0.928 900 V CB 2.341 34.171 31.823 0.011 0.000 1.007 900 V HN 0.095 nan 8.190 nan 0.000 0.437 901 T N 5.244 119.802 114.554 0.007 0.000 2.786 901 T HA 0.576 4.926 4.350 -0.000 0.000 0.283 901 T C -0.304 174.398 174.700 0.004 0.000 0.992 901 T CA -0.126 61.977 62.100 0.005 0.000 0.954 901 T CB 0.792 69.662 68.868 0.004 0.000 0.934 901 T HN 0.374 nan 8.240 nan 0.000 0.440 902 I N 3.232 123.803 120.570 0.002 0.000 2.301 902 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 902 I C 1.066 177.181 176.117 -0.004 0.000 1.046 902 I CA -0.790 60.510 61.300 0.000 0.000 1.282 902 I CB 0.766 38.766 38.000 0.000 0.000 1.409 902 I HN 0.677 nan 8.210 nan 0.000 0.484 903 A N 6.025 128.843 122.820 -0.004 0.000 2.555 903 A HA 0.019 4.339 4.320 -0.000 0.000 0.233 903 A C 0.952 178.527 177.584 -0.015 0.000 1.060 903 A CA 0.028 52.060 52.037 -0.008 0.000 0.759 903 A CB 0.107 19.103 19.000 -0.006 0.000 0.995 903 A HN 0.814 nan 8.150 nan 0.000 0.506 904 Q N -0.393 119.397 119.800 -0.017 0.000 2.435 904 Q HA -0.215 4.125 4.340 -0.000 0.000 0.286 904 Q C 0.957 176.937 176.000 -0.034 0.000 1.229 904 Q CA 1.361 57.149 55.803 -0.025 0.000 0.884 904 Q CB -1.951 26.769 28.738 -0.030 0.000 1.245 904 Q HN 1.219 nan 8.270 nan 0.000 0.488 905 G N -1.477 107.308 108.800 -0.024 0.000 2.850 905 G HA2 0.408 4.368 3.960 -0.000 0.000 0.211 905 G HA3 0.408 4.368 3.960 -0.000 0.000 0.211 905 G C 0.822 175.711 174.900 -0.018 0.000 1.124 905 G CA 0.931 46.016 45.100 -0.025 0.000 0.769 905 G HN 0.898 nan 8.290 nan 0.000 0.535 906 G N -0.741 108.051 108.800 -0.014 0.000 2.645 906 G HA2 0.122 4.082 3.960 -0.000 0.000 0.239 906 G HA3 0.122 4.082 3.960 -0.000 0.000 0.239 906 G C 0.057 174.955 174.900 -0.003 0.000 1.331 906 G CA 0.538 45.633 45.100 -0.008 0.000 0.890 906 G HN 1.513 nan 8.290 nan 0.000 0.572 907 V N -2.730 117.184 119.914 -0.000 0.000 3.155 907 V HA 0.854 4.974 4.120 -0.000 0.000 0.313 907 V C 0.672 176.769 176.094 0.005 0.000 1.162 907 V CA -1.326 60.976 62.300 0.003 0.000 1.048 907 V CB 1.747 33.571 31.823 0.002 0.000 1.092 907 V HN 1.059 nan 8.190 nan 0.000 0.447 908 L N 1.781 123.008 121.223 0.007 0.000 2.349 908 L HA 0.448 4.788 4.340 -0.000 0.000 0.275 908 L C -2.133 174.741 176.870 0.007 0.000 1.115 908 L CA -1.391 53.454 54.840 0.008 0.000 0.820 908 L CB 0.923 42.987 42.059 0.008 0.000 1.135 908 L HN 0.529 nan 8.230 nan 0.000 0.445 909 P HA 0.084 nan 4.420 nan 0.000 0.263 909 P C -1.053 176.251 177.300 0.006 0.000 1.195 909 P CA 0.157 63.261 63.100 0.007 0.000 0.762 909 P CB 0.357 32.062 31.700 0.008 0.000 0.799 910 N N 3.110 121.813 118.700 0.005 0.000 2.839 910 N HA 0.244 4.984 4.740 -0.000 0.000 0.258 910 N C -1.834 173.678 175.510 0.003 0.000 1.150 910 N CA -0.303 52.750 53.050 0.004 0.000 0.957 910 N CB 0.551 39.041 38.487 0.004 0.000 1.560 910 N HN 0.112 nan 8.380 nan 0.000 0.588 911 I N 2.384 122.955 120.570 0.003 0.000 2.382 911 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 911 I C 0.063 176.181 176.117 0.002 0.000 1.002 911 I CA -0.975 60.327 61.300 0.003 0.000 1.135 911 I CB 1.695 39.697 38.000 0.003 0.000 1.288 911 I HN 0.364 nan 8.210 nan 0.000 0.448 912 Q N 3.721 123.522 119.800 0.002 0.000 2.286 912 Q HA 0.038 4.378 4.340 -0.000 0.000 0.290 912 Q C 1.214 177.216 176.000 0.002 0.000 1.049 912 Q CA 0.263 56.068 55.803 0.002 0.000 0.923 912 Q CB 0.868 29.607 28.738 0.002 0.000 1.183 912 Q HN 0.696 nan 8.270 nan 0.000 0.383 913 S N 1.979 117.680 115.700 0.002 0.000 2.381 913 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 913 S C 1.829 176.430 174.600 0.002 0.000 1.052 913 S CA 1.780 59.981 58.200 0.002 0.000 1.068 913 S CB -0.364 62.837 63.200 0.002 0.000 0.918 913 S HN 0.698 nan 8.310 nan 0.000 0.448 914 V N 0.261 120.176 119.914 0.002 0.000 2.982 914 V HA -0.052 4.068 4.120 -0.000 0.000 0.265 914 V C 1.501 177.596 176.094 0.001 0.000 1.122 914 V CA 1.511 63.811 62.300 0.001 0.000 1.143 914 V CB -1.007 30.817 31.823 0.001 0.000 0.726 914 V HN 0.481 nan 8.190 nan 0.000 0.507 915 L N -0.532 120.692 121.223 0.002 0.000 2.477 915 L HA 0.316 4.656 4.340 -0.000 0.000 0.220 915 L C 1.012 177.883 176.870 0.001 0.000 1.106 915 L CA 0.076 54.917 54.840 0.001 0.000 0.851 915 L CB -0.147 41.913 42.059 0.002 0.000 0.994 915 L HN 0.281 nan 8.230 nan 0.000 0.462 916 L N 1.828 123.052 121.223 0.002 0.000 2.397 916 L HA 0.227 4.567 4.340 -0.000 0.000 0.271 916 L C -1.502 175.368 176.870 0.001 0.000 1.148 916 L CA -1.675 53.166 54.840 0.002 0.000 0.825 916 L CB -0.072 41.988 42.059 0.002 0.000 1.117 916 L HN -0.060 nan 8.230 nan 0.000 0.456 917 P HA 0.155 nan 4.420 nan 0.000 0.275 917 P C -0.381 176.919 177.300 0.001 0.000 1.270 917 P CA -0.406 62.695 63.100 0.001 0.000 0.791 917 P CB 0.690 32.391 31.700 0.001 0.000 1.089 918 K N -1.960 118.440 120.400 0.001 0.000 1.782 918 K HA -0.170 4.150 4.320 -0.000 0.000 0.503 918 K C 0.267 176.867 176.600 0.001 0.000 1.802 918 K CA 1.196 57.484 56.287 0.001 0.000 0.860 918 K CB -1.175 31.325 32.500 0.001 0.000 1.373 918 K HN 0.752 nan 8.250 nan 0.000 0.711 919 K N 0.230 120.631 120.400 0.001 0.000 2.439 919 K HA 0.650 4.970 4.320 -0.000 0.000 0.260 919 K C -0.469 176.132 176.600 0.001 0.000 1.032 919 K CA -0.217 56.071 56.287 0.001 0.000 0.882 919 K CB 1.476 33.976 32.500 0.001 0.000 1.420 919 K HN 0.920 nan 8.250 nan 0.000 0.455 920 T N 0.000 114.555 114.554 0.001 0.000 3.816 920 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 920 T CA 0.000 62.100 62.100 0.001 0.000 1.349 920 T CB 0.000 68.868 68.868 0.001 0.000 0.612 920 T HN 0.000 nan 8.240 nan 0.000 0.658