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 1p3a_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 0.000 177.589 177.584 0.008 0.000 1.274 814 A CA 0.000 52.041 52.037 0.007 0.000 0.836 814 A CB 0.000 19.003 19.000 0.005 0.000 0.831 815 K N 1.656 122.062 120.400 0.010 0.000 2.350 815 K HA 0.363 4.683 4.320 -0.000 0.000 0.279 815 K C 1.057 177.667 176.600 0.016 0.000 1.027 815 K CA 0.493 56.788 56.287 0.013 0.000 0.969 815 K CB 0.870 33.378 32.500 0.013 0.000 0.954 815 K HN 0.809 nan 8.250 nan 0.000 0.474 816 T N -0.305 114.259 114.554 0.018 0.000 2.766 816 T HA 0.115 4.465 4.350 -0.000 0.000 0.295 816 T C 1.160 175.878 174.700 0.030 0.000 1.024 816 T CA -0.368 61.746 62.100 0.023 0.000 1.018 816 T CB 0.898 69.781 68.868 0.024 0.000 1.002 816 T HN 0.535 nan 8.240 nan 0.000 0.532 817 R N 0.350 120.874 120.500 0.040 0.000 2.193 817 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 817 R C 2.809 179.138 176.300 0.050 0.000 1.055 817 R CA 0.865 56.993 56.100 0.047 0.000 0.995 817 R CB -0.302 30.037 30.300 0.065 0.000 0.893 817 R HN 0.671 nan 8.270 nan 0.000 0.459 818 S N 0.732 116.464 115.700 0.053 0.000 2.368 818 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 818 S C 2.103 176.731 174.600 0.047 0.000 1.030 818 S CA 1.770 60.006 58.200 0.061 0.000 0.999 818 S CB -0.122 63.117 63.200 0.066 0.000 0.844 818 S HN 0.465 nan 8.310 nan 0.000 0.459 819 S N 2.150 117.872 115.700 0.037 0.000 2.387 819 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 819 S C 1.777 176.391 174.600 0.023 0.000 1.026 819 S CA 0.382 58.599 58.200 0.028 0.000 0.972 819 S CB -0.391 62.823 63.200 0.022 0.000 0.814 819 S HN 0.374 nan 8.310 nan 0.000 0.477 820 R N 1.503 122.017 120.500 0.024 0.000 2.139 820 R HA 0.007 4.347 4.340 -0.000 0.000 0.243 820 R C 2.388 178.698 176.300 0.017 0.000 1.145 820 R CA 1.434 57.546 56.100 0.020 0.000 0.976 820 R CB -0.585 29.729 30.300 0.024 0.000 0.866 820 R HN 0.618 nan 8.270 nan 0.000 0.449 821 A N -0.160 122.673 122.820 0.021 0.000 2.195 821 A HA 0.254 4.574 4.320 -0.000 0.000 0.210 821 A C 1.107 178.695 177.584 0.007 0.000 1.165 821 A CA 0.606 52.650 52.037 0.012 0.000 0.806 821 A CB 0.290 19.301 19.000 0.017 0.000 0.847 821 A HN 0.390 nan 8.150 nan 0.000 0.482 822 G N -0.423 108.386 108.800 0.016 0.000 2.401 822 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.283 822 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.283 822 G C -0.407 174.509 174.900 0.027 0.000 1.117 822 G CA 0.356 45.466 45.100 0.016 0.000 1.051 822 G HN 0.581 nan 8.290 nan 0.000 0.510 823 L N -1.072 120.180 121.223 0.048 0.000 2.376 823 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 823 L C 0.923 177.863 176.870 0.116 0.000 1.013 823 L CA -1.364 53.526 54.840 0.082 0.000 0.822 823 L CB 1.578 43.692 42.059 0.092 0.000 1.388 823 L HN 0.019 nan 8.230 nan 0.000 0.413 824 Q N 0.391 120.302 119.800 0.185 0.000 2.134 824 Q HA 0.207 4.547 4.340 -0.000 0.000 0.195 824 Q C 0.056 176.159 176.000 0.172 0.000 0.958 824 Q CA 0.869 56.774 55.803 0.171 0.000 0.840 824 Q CB 0.044 28.906 28.738 0.206 0.000 0.918 824 Q HN 0.351 nan 8.270 nan 0.000 0.467 825 F N 3.478 123.438 119.950 0.018 0.000 2.602 825 F HA 0.037 4.564 4.527 -0.000 0.000 0.367 825 F C -1.533 174.282 175.800 0.025 0.000 1.126 825 F CA -1.822 56.191 58.000 0.022 0.000 1.321 825 F CB -0.037 38.978 39.000 0.025 0.000 1.094 825 F HN -0.012 nan 8.300 nan 0.000 0.594 826 P HA 0.034 nan 4.420 nan 0.000 0.271 826 P C 0.651 178.018 177.300 0.113 0.000 1.380 826 P CA 0.205 63.348 63.100 0.072 0.000 0.992 826 P CB 0.628 32.336 31.700 0.013 0.000 1.230 827 V N 4.149 124.131 119.914 0.114 0.000 2.392 827 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 827 V C 2.760 178.939 176.094 0.141 0.000 1.059 827 V CA 2.680 65.052 62.300 0.120 0.000 1.051 827 V CB -1.495 30.391 31.823 0.104 0.000 0.658 827 V HN 0.553 nan 8.190 nan 0.000 0.455 828 G N -0.199 108.668 108.800 0.112 0.000 2.422 828 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 828 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 828 G C 1.693 176.661 174.900 0.113 0.000 1.146 828 G CA 1.012 46.175 45.100 0.105 0.000 0.769 828 G HN 0.478 nan 8.290 nan 0.000 0.547 829 R N -0.109 120.447 120.500 0.092 0.000 2.062 829 R HA 0.050 4.390 4.340 -0.000 0.000 0.229 829 R C 2.461 178.829 176.300 0.113 0.000 1.128 829 R CA 1.185 57.334 56.100 0.083 0.000 0.960 829 R CB -0.651 29.680 30.300 0.053 0.000 0.855 829 R HN 0.140 nan 8.270 nan 0.000 0.432 830 V N 1.009 120.998 119.914 0.125 0.000 2.867 830 V HA -0.198 3.922 4.120 -0.000 0.000 0.260 830 V C 2.096 178.267 176.094 0.129 0.000 1.099 830 V CA 1.819 64.191 62.300 0.119 0.000 1.122 830 V CB -0.726 31.166 31.823 0.116 0.000 0.708 830 V HN 0.476 nan 8.190 nan 0.000 0.490 831 H N 0.385 119.491 119.070 0.059 0.000 2.415 831 H HA 0.074 4.630 4.556 -0.000 0.000 0.297 831 H C 2.474 177.837 175.328 0.058 0.000 1.048 831 H CA 1.410 57.491 56.048 0.054 0.000 1.365 831 H CB 0.207 29.997 29.762 0.046 0.000 1.421 831 H HN 0.313 nan 8.280 nan 0.000 0.533 832 R N -0.070 120.563 120.500 0.221 0.000 2.062 832 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 832 R C 2.661 179.047 176.300 0.143 0.000 1.136 832 R CA 1.345 57.526 56.100 0.133 0.000 0.948 832 R CB -0.219 30.127 30.300 0.077 0.000 0.845 832 R HN 0.244 nan 8.270 nan 0.000 0.430 833 L N 0.779 122.084 121.223 0.137 0.000 2.129 833 L HA -0.212 4.127 4.340 -0.000 0.000 0.212 833 L C 2.271 179.270 176.870 0.215 0.000 1.087 833 L CA 1.071 56.000 54.840 0.148 0.000 0.757 833 L CB -0.460 41.677 42.059 0.130 0.000 0.896 833 L HN 0.280 nan 8.230 nan 0.000 0.434 834 L N -0.616 120.728 121.223 0.203 0.000 2.465 834 L HA -0.116 4.224 4.340 -0.000 0.000 0.224 834 L C 2.601 179.638 176.870 0.278 0.000 1.145 834 L CA 0.796 55.782 54.840 0.243 0.000 0.834 834 L CB -0.206 41.907 42.059 0.089 0.000 0.944 834 L HN 0.283 nan 8.230 nan 0.000 0.451 835 R N -0.019 120.605 120.500 0.206 0.000 2.123 835 R HA -0.051 4.289 4.340 -0.000 0.000 0.209 835 R C 2.176 178.521 176.300 0.076 0.000 1.078 835 R CA 0.544 56.729 56.100 0.141 0.000 1.028 835 R CB -0.044 30.328 30.300 0.119 0.000 0.939 835 R HN 0.225 nan 8.270 nan 0.000 0.463 836 K N 0.654 121.097 120.400 0.071 0.000 2.365 836 K HA -0.003 4.317 4.320 -0.000 0.000 0.199 836 K C 1.523 178.096 176.600 -0.044 0.000 1.045 836 K CA 1.496 57.795 56.287 0.019 0.000 0.962 836 K CB 0.117 32.636 32.500 0.033 0.000 0.759 836 K HN 0.152 nan 8.250 nan 0.000 0.469 837 G N 1.008 109.777 108.800 -0.051 0.000 2.813 837 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.209 837 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.209 837 G C -0.252 174.159 174.900 -0.815 0.000 1.150 837 G CA -0.250 44.606 45.100 -0.407 0.000 0.785 837 G HN 0.490 nan 8.290 nan 0.000 0.535 838 N N -0.998 117.482 118.700 -0.366 0.000 2.629 838 N HA -0.209 4.531 4.740 -0.000 0.000 0.278 838 N C 0.137 175.438 175.510 -0.349 0.000 1.102 838 N CA 0.420 53.320 53.050 -0.251 0.000 0.759 838 N CB -1.010 37.365 38.487 -0.188 0.000 0.911 838 N HN 0.529 nan 8.380 nan 0.000 0.553 839 Y N -1.070 119.236 120.300 0.010 0.000 2.535 839 Y HA 0.554 5.104 4.550 -0.000 0.000 0.266 839 Y C 1.268 177.168 175.900 0.000 0.000 1.088 839 Y CA 0.548 58.650 58.100 0.003 0.000 1.285 839 Y CB 0.617 39.076 38.460 -0.001 0.000 1.166 839 Y HN 0.435 nan 8.280 nan 0.000 0.525 840 A N -0.671 122.233 122.820 0.140 0.000 2.586 840 A HA 0.441 4.761 4.320 -0.000 0.000 0.290 840 A C 0.151 177.769 177.584 0.057 0.000 1.086 840 A CA -0.604 51.481 52.037 0.079 0.000 0.665 840 A CB 0.733 19.776 19.000 0.071 0.000 1.279 840 A HN -0.072 nan 8.150 nan 0.000 0.423 841 E N 0.286 120.509 120.200 0.039 0.000 2.077 841 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 841 E C 0.281 176.907 176.600 0.043 0.000 0.989 841 E CA 1.274 57.694 56.400 0.033 0.000 0.800 841 E CB -0.048 29.666 29.700 0.024 0.000 0.746 841 E HN 0.564 nan 8.360 nan 0.000 0.452 842 R N -0.388 120.139 120.500 0.045 0.000 2.854 842 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 842 R C -0.851 175.485 176.300 0.059 0.000 0.994 842 R CA -0.730 55.403 56.100 0.055 0.000 0.945 842 R CB 2.171 32.496 30.300 0.043 0.000 1.194 842 R HN -0.232 nan 8.270 nan 0.000 0.476 843 V N 1.478 121.443 119.914 0.084 0.000 2.407 843 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 843 V C 0.641 176.759 176.094 0.040 0.000 1.018 843 V CA -0.788 61.543 62.300 0.052 0.000 0.842 843 V CB 1.502 33.367 31.823 0.069 0.000 0.996 843 V HN 0.966 nan 8.190 nan 0.000 0.426 844 G N 2.989 111.783 108.800 -0.009 0.000 2.690 844 G HA2 0.358 4.318 3.960 -0.000 0.000 0.239 844 G HA3 0.358 4.318 3.960 -0.000 0.000 0.239 844 G C 1.085 175.978 174.900 -0.012 0.000 1.233 844 G CA 0.270 45.370 45.100 0.000 0.000 0.847 844 G HN 1.020 nan 8.290 nan 0.000 0.588 845 A N 0.558 123.401 122.820 0.037 0.000 1.929 845 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 845 A C 2.480 180.078 177.584 0.023 0.000 1.176 845 A CA 2.009 54.084 52.037 0.063 0.000 0.628 845 A CB -0.534 18.511 19.000 0.075 0.000 0.816 845 A HN 1.036 nan 8.150 nan 0.000 0.444 846 G N -1.045 107.766 108.800 0.018 0.000 2.623 846 G HA2 0.226 4.186 3.960 -0.000 0.000 0.214 846 G HA3 0.226 4.186 3.960 -0.000 0.000 0.214 846 G C 1.536 176.456 174.900 0.034 0.000 1.138 846 G CA 1.049 46.173 45.100 0.040 0.000 0.794 846 G HN 0.665 nan 8.290 nan 0.000 0.535 847 A N 2.286 125.081 122.820 -0.042 0.000 1.859 847 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 847 A C 1.027 178.568 177.584 -0.072 0.000 1.198 847 A CA 2.048 54.034 52.037 -0.084 0.000 0.629 847 A CB -1.197 17.716 19.000 -0.146 0.000 0.830 847 A HN 0.391 nan 8.150 nan 0.000 0.446 848 P HA -0.052 nan 4.420 nan 0.000 0.219 848 P C 1.597 178.910 177.300 0.021 0.000 1.150 848 P CA 1.294 64.343 63.100 -0.085 0.000 0.814 848 P CB -0.165 31.432 31.700 -0.173 0.000 0.787 849 V N -0.540 119.396 119.914 0.036 0.000 2.307 849 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 849 V C 2.643 178.779 176.094 0.071 0.000 1.045 849 V CA 1.747 64.081 62.300 0.057 0.000 1.024 849 V CB -1.442 30.410 31.823 0.048 0.000 0.651 849 V HN 0.010 nan 8.190 nan 0.000 0.449 850 Y N -0.171 120.106 120.300 -0.039 0.000 2.224 850 Y HA -0.243 4.307 4.550 -0.000 0.000 0.289 850 Y C 2.302 178.169 175.900 -0.054 0.000 1.146 850 Y CA 1.678 59.749 58.100 -0.048 0.000 1.182 850 Y CB 0.131 38.558 38.460 -0.054 0.000 0.983 850 Y HN 0.265 nan 8.280 nan 0.000 0.524 851 L N 0.319 121.676 121.223 0.222 0.000 2.109 851 L HA 0.018 4.358 4.340 -0.000 0.000 0.207 851 L C 2.322 179.227 176.870 0.058 0.000 1.086 851 L CA 1.937 56.849 54.840 0.119 0.000 0.760 851 L CB -0.936 41.137 42.059 0.023 0.000 0.910 851 L HN 0.183 nan 8.230 nan 0.000 0.437 852 A N -0.496 122.359 122.820 0.058 0.000 2.014 852 A HA 0.047 4.367 4.320 -0.000 0.000 0.218 852 A C 2.423 179.961 177.584 -0.078 0.000 1.163 852 A CA 1.302 53.369 52.037 0.050 0.000 0.652 852 A CB -0.940 18.147 19.000 0.145 0.000 0.808 852 A HN 0.545 nan 8.150 nan 0.000 0.449 853 A N -0.327 122.465 122.820 -0.047 0.000 1.902 853 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 853 A C 2.211 179.736 177.584 -0.099 0.000 1.181 853 A CA 1.844 53.821 52.037 -0.100 0.000 0.623 853 A CB -0.885 18.021 19.000 -0.157 0.000 0.818 853 A HN 0.372 nan 8.150 nan 0.000 0.443 854 V N 0.124 120.017 119.914 -0.036 0.000 2.307 854 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 854 V C 2.555 178.628 176.094 -0.034 0.000 1.045 854 V CA 1.931 64.248 62.300 0.028 0.000 1.024 854 V CB -0.923 30.964 31.823 0.106 0.000 0.651 854 V HN 0.557 nan 8.190 nan 0.000 0.449 855 L N -0.041 121.096 121.223 -0.144 0.000 2.079 855 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 855 L C 2.572 179.046 176.870 -0.659 0.000 1.081 855 L CA 2.011 56.685 54.840 -0.278 0.000 0.752 855 L CB -0.588 41.354 42.059 -0.195 0.000 0.896 855 L HN 0.428 nan 8.230 nan 0.000 0.433 856 E N -0.413 119.239 120.200 -0.913 0.000 2.072 856 E HA -0.271 4.079 4.350 -0.000 0.000 0.191 856 E C 2.222 178.605 176.600 -0.361 0.000 0.985 856 E CA 1.106 56.904 56.400 -1.003 0.000 0.801 856 E CB -0.165 29.162 29.700 -0.621 0.000 0.750 856 E HN 0.471 nan 8.360 nan 0.000 0.452 857 Y N 1.181 121.311 120.300 -0.283 0.000 2.165 857 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 857 Y C 1.830 177.656 175.900 -0.122 0.000 1.155 857 Y CA 1.563 59.568 58.100 -0.157 0.000 1.164 857 Y CB -0.227 38.157 38.460 -0.126 0.000 0.978 857 Y HN 0.037 nan 8.280 nan 0.000 0.513 858 L N -0.334 120.723 121.223 -0.277 0.000 2.056 858 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 858 L C 2.715 179.443 176.870 -0.236 0.000 1.078 858 L CA 1.936 56.606 54.840 -0.283 0.000 0.749 858 L CB -0.974 41.034 42.059 -0.085 0.000 0.901 858 L HN 0.428 nan 8.230 nan 0.000 0.433 859 T N -2.459 111.991 114.554 -0.174 0.000 2.904 859 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 859 T C 1.876 176.525 174.700 -0.085 0.000 1.059 859 T CA 0.881 62.941 62.100 -0.066 0.000 1.137 859 T CB -0.113 68.806 68.868 0.085 0.000 0.879 859 T HN 0.275 nan 8.240 nan 0.000 0.467 860 A N 1.172 123.907 122.820 -0.141 0.000 1.969 860 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 860 A C 2.249 179.736 177.584 -0.162 0.000 1.169 860 A CA 1.848 53.815 52.037 -0.116 0.000 0.635 860 A CB -0.768 18.169 19.000 -0.105 0.000 0.810 860 A HN 0.589 nan 8.150 nan 0.000 0.445 861 E N 0.220 120.251 120.200 -0.281 0.000 2.072 861 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 861 E C 1.788 178.305 176.600 -0.140 0.000 0.985 861 E CA 1.367 57.613 56.400 -0.257 0.000 0.801 861 E CB -0.315 29.145 29.700 -0.399 0.000 0.750 861 E HN 0.648 nan 8.360 nan 0.000 0.452 862 I N -0.588 119.913 120.570 -0.114 0.000 2.353 862 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 862 I C 1.832 177.927 176.117 -0.036 0.000 1.119 862 I CA 0.782 62.046 61.300 -0.059 0.000 1.417 862 I CB -0.001 37.975 38.000 -0.039 0.000 1.078 862 I HN 0.133 nan 8.210 nan 0.000 0.421 863 L N 0.965 122.168 121.223 -0.035 0.000 2.083 863 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 863 L C 2.559 179.413 176.870 -0.027 0.000 1.083 863 L CA 1.700 56.530 54.840 -0.017 0.000 0.752 863 L CB -0.652 41.404 42.059 -0.006 0.000 0.899 863 L HN 0.383 nan 8.230 nan 0.000 0.433 864 E N 0.773 120.948 120.200 -0.040 0.000 2.058 864 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 864 E C 2.172 178.750 176.600 -0.035 0.000 0.997 864 E CA 1.486 57.863 56.400 -0.039 0.000 0.801 864 E CB -0.216 29.455 29.700 -0.048 0.000 0.746 864 E HN 0.401 nan 8.360 nan 0.000 0.450 865 L N -0.277 120.926 121.223 -0.034 0.000 2.072 865 L HA -0.027 4.312 4.340 -0.000 0.000 0.205 865 L C 2.573 179.431 176.870 -0.020 0.000 1.079 865 L CA 0.931 55.756 54.840 -0.025 0.000 0.752 865 L CB -0.686 41.361 42.059 -0.020 0.000 0.906 865 L HN 0.224 nan 8.230 nan 0.000 0.436 866 A N 0.711 123.524 122.820 -0.012 0.000 1.877 866 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 866 A C 2.422 179.966 177.584 -0.067 0.000 1.186 866 A CA 1.817 53.855 52.037 0.002 0.000 0.620 866 A CB -1.367 17.650 19.000 0.029 0.000 0.822 866 A HN 0.425 nan 8.150 nan 0.000 0.443 867 G N 0.039 108.800 108.800 -0.065 0.000 2.469 867 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 867 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 867 G C 1.427 176.261 174.900 -0.111 0.000 1.150 867 G CA 1.283 46.327 45.100 -0.094 0.000 0.763 867 G HN 0.532 nan 8.290 nan 0.000 0.561 868 N N 1.320 119.975 118.700 -0.075 0.000 2.084 868 N HA -0.084 4.656 4.740 -0.000 0.000 0.190 868 N C 2.541 178.003 175.510 -0.081 0.000 1.030 868 N CA 1.424 54.435 53.050 -0.065 0.000 0.849 868 N CB -0.787 37.677 38.487 -0.038 0.000 1.012 868 N HN 0.308 nan 8.380 nan 0.000 0.423 869 A N 0.925 123.699 122.820 -0.075 0.000 1.927 869 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 869 A C 2.351 179.845 177.584 -0.151 0.000 1.185 869 A CA 2.323 54.330 52.037 -0.050 0.000 0.639 869 A CB -0.959 18.056 19.000 0.025 0.000 0.820 869 A HN 0.360 nan 8.150 nan 0.000 0.451 870 A N -0.868 121.702 122.820 -0.417 0.000 1.873 870 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 870 A C 2.254 179.699 177.584 -0.231 0.000 1.186 870 A CA 1.576 53.228 52.037 -0.642 0.000 0.616 870 A CB -0.492 18.059 19.000 -0.747 0.000 0.823 870 A HN 0.524 nan 8.150 nan 0.000 0.442 871 R N -0.151 120.257 120.500 -0.153 0.000 2.083 871 R HA -0.158 4.182 4.340 -0.000 0.000 0.237 871 R C 1.359 177.629 176.300 -0.051 0.000 1.137 871 R CA 1.740 57.792 56.100 -0.080 0.000 0.951 871 R CB -0.393 29.871 30.300 -0.059 0.000 0.851 871 R HN 0.507 nan 8.270 nan 0.000 0.434 872 D N 0.057 120.430 120.400 -0.045 0.000 2.354 872 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 872 D C 0.511 176.813 176.300 0.003 0.000 0.970 872 D CA 0.918 54.909 54.000 -0.016 0.000 0.905 872 D CB -0.139 40.657 40.800 -0.007 0.000 0.903 872 D HN 0.257 nan 8.370 nan 0.000 0.508 873 N N 0.358 119.060 118.700 0.004 0.000 2.234 873 N HA 0.031 4.771 4.740 -0.000 0.000 0.227 873 N C 0.039 175.571 175.510 0.036 0.000 1.151 873 N CA -0.065 53.014 53.050 0.048 0.000 0.865 873 N CB 0.757 39.331 38.487 0.144 0.000 1.066 873 N HN 0.155 nan 8.380 nan 0.000 0.515 874 K N -0.065 120.338 120.400 0.006 0.000 3.104 874 K HA -0.191 4.128 4.320 -0.000 0.000 0.285 874 K C -0.345 176.261 176.600 0.010 0.000 1.136 874 K CA 1.024 57.313 56.287 0.004 0.000 0.842 874 K CB -0.811 31.696 32.500 0.011 0.000 1.217 874 K HN 0.134 nan 8.250 nan 0.000 0.467 875 K N 0.286 120.693 120.400 0.010 0.000 2.130 875 K HA 0.224 4.544 4.320 -0.000 0.000 0.268 875 K C 1.072 177.659 176.600 -0.021 0.000 0.983 875 K CA -0.315 55.989 56.287 0.029 0.000 0.893 875 K CB 1.558 34.136 32.500 0.130 0.000 1.066 875 K HN -0.076 nan 8.250 nan 0.000 0.450 876 T N 0.839 115.393 114.554 0.000 0.000 3.044 876 T HA 0.033 4.383 4.350 -0.000 0.000 0.255 876 T C 0.782 175.476 174.700 -0.011 0.000 1.073 876 T CA 0.488 62.579 62.100 -0.014 0.000 1.125 876 T CB 0.224 69.090 68.868 -0.002 0.000 0.908 876 T HN 0.324 nan 8.240 nan 0.000 0.480 877 R N 1.325 121.840 120.500 0.025 0.000 2.346 877 R HA 0.467 4.807 4.340 -0.000 0.000 0.311 877 R C -0.809 175.554 176.300 0.105 0.000 0.983 877 R CA -0.493 55.636 56.100 0.047 0.000 0.880 877 R CB 0.457 30.789 30.300 0.054 0.000 1.100 877 R HN 0.228 nan 8.270 nan 0.000 0.453 878 I N 6.764 127.389 120.570 0.092 0.000 2.556 878 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 878 I C 0.641 176.924 176.117 0.276 0.000 1.114 878 I CA 0.149 61.586 61.300 0.228 0.000 1.418 878 I CB 0.565 38.629 38.000 0.106 0.000 1.394 878 I HN 0.551 nan 8.210 nan 0.000 0.552 879 I N 3.924 124.725 120.570 0.384 0.000 3.170 879 I HA 0.495 4.665 4.170 -0.000 0.000 0.312 879 I C -2.287 173.795 176.117 -0.059 0.000 1.085 879 I CA -2.407 58.900 61.300 0.011 0.000 0.999 879 I CB 1.152 39.069 38.000 -0.138 0.000 1.233 879 I HN 0.216 nan 8.210 nan 0.000 0.467 880 P HA -0.197 nan 4.420 nan 0.000 0.216 880 P C 1.525 178.782 177.300 -0.072 0.000 1.154 880 P CA 1.778 64.850 63.100 -0.047 0.000 0.865 880 P CB -0.053 31.623 31.700 -0.040 0.000 0.789 881 R N -0.975 119.429 120.500 -0.161 0.000 2.159 881 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 881 R C 1.990 178.244 176.300 -0.077 0.000 1.131 881 R CA 1.611 57.628 56.100 -0.139 0.000 0.982 881 R CB -0.787 29.404 30.300 -0.182 0.000 0.868 881 R HN 0.336 nan 8.270 nan 0.000 0.453 882 H N -0.152 118.918 119.070 -0.001 0.000 2.326 882 H HA -0.059 4.497 4.556 -0.000 0.000 0.301 882 H C 2.071 177.397 175.328 -0.003 0.000 1.081 882 H CA 1.623 57.670 56.048 -0.002 0.000 1.334 882 H CB -0.001 29.759 29.762 -0.002 0.000 1.385 882 H HN 0.119 nan 8.280 nan 0.000 0.504 883 L N 0.413 121.706 121.223 0.116 0.000 2.012 883 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 883 L C 2.722 179.616 176.870 0.039 0.000 1.073 883 L CA 1.421 56.297 54.840 0.061 0.000 0.748 883 L CB -0.375 41.709 42.059 0.040 0.000 0.891 883 L HN 0.290 nan 8.230 nan 0.000 0.431 884 Q N 0.680 120.495 119.800 0.026 0.000 2.030 884 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 884 Q C 2.153 178.165 176.000 0.021 0.000 0.986 884 Q CA 1.921 57.733 55.803 0.014 0.000 0.843 884 Q CB -0.442 28.296 28.738 -0.000 0.000 0.904 884 Q HN 0.450 nan 8.270 nan 0.000 0.420 885 L N -0.080 121.163 121.223 0.033 0.000 2.083 885 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 885 L C 2.492 179.380 176.870 0.031 0.000 1.083 885 L CA 1.099 55.960 54.840 0.035 0.000 0.752 885 L CB -0.746 41.348 42.059 0.058 0.000 0.899 885 L HN 0.384 nan 8.230 nan 0.000 0.433 886 A N -0.632 122.209 122.820 0.036 0.000 1.898 886 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 886 A C 2.331 179.922 177.584 0.011 0.000 1.181 886 A CA 1.544 53.593 52.037 0.021 0.000 0.620 886 A CB -0.660 18.353 19.000 0.021 0.000 0.819 886 A HN 0.181 nan 8.150 nan 0.000 0.442 887 V N 0.040 119.961 119.914 0.013 0.000 2.379 887 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 887 V C 2.554 178.652 176.094 0.007 0.000 1.044 887 V CA 1.697 64.001 62.300 0.007 0.000 1.036 887 V CB -0.673 31.154 31.823 0.008 0.000 0.664 887 V HN 0.416 nan 8.190 nan 0.000 0.453 888 R N 0.516 121.021 120.500 0.009 0.000 2.236 888 R HA 0.049 4.389 4.340 -0.000 0.000 0.208 888 R C 1.651 177.956 176.300 0.008 0.000 1.036 888 R CA 0.488 56.593 56.100 0.008 0.000 1.001 888 R CB -0.880 29.425 30.300 0.008 0.000 0.896 888 R HN 0.512 nan 8.270 nan 0.000 0.464 889 N N 0.895 119.600 118.700 0.008 0.000 2.422 889 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 889 N C -0.395 175.118 175.510 0.005 0.000 1.080 889 N CA 0.311 53.365 53.050 0.007 0.000 0.893 889 N CB 0.199 38.691 38.487 0.008 0.000 0.973 889 N HN 0.230 nan 8.380 nan 0.000 0.456 890 D N 0.329 120.731 120.400 0.004 0.000 2.274 890 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 890 D C 0.893 177.196 176.300 0.005 0.000 1.104 890 D CA -0.269 53.733 54.000 0.003 0.000 0.840 890 D CB 1.481 42.281 40.800 -0.001 0.000 1.100 890 D HN -0.075 nan 8.370 nan 0.000 0.477 891 E N 2.041 122.245 120.200 0.006 0.000 2.058 891 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 891 E C 1.129 177.734 176.600 0.009 0.000 0.997 891 E CA 1.337 57.742 56.400 0.007 0.000 0.801 891 E CB 0.245 29.950 29.700 0.008 0.000 0.746 891 E HN 0.599 nan 8.360 nan 0.000 0.450 892 E N -0.016 120.190 120.200 0.011 0.000 2.107 892 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 892 E C 2.051 178.658 176.600 0.012 0.000 0.982 892 E CA 0.555 56.963 56.400 0.015 0.000 0.809 892 E CB 0.123 29.837 29.700 0.023 0.000 0.756 892 E HN 0.204 nan 8.360 nan 0.000 0.459 893 L N 0.716 121.943 121.223 0.006 0.000 2.109 893 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 893 L C 2.271 179.144 176.870 0.005 0.000 1.086 893 L CA 0.663 55.504 54.840 0.002 0.000 0.760 893 L CB -0.299 41.757 42.059 -0.005 0.000 0.910 893 L HN 0.168 nan 8.230 nan 0.000 0.437 894 N N 0.657 119.360 118.700 0.006 0.000 2.104 894 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 894 N C 1.762 177.276 175.510 0.007 0.000 1.024 894 N CA 1.448 54.501 53.050 0.006 0.000 0.853 894 N CB 0.039 38.530 38.487 0.006 0.000 1.008 894 N HN 0.019 nan 8.380 nan 0.000 0.424 895 K N 0.113 120.518 120.400 0.008 0.000 2.062 895 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 895 K C 1.761 178.366 176.600 0.009 0.000 1.051 895 K CA 0.606 56.898 56.287 0.009 0.000 0.941 895 K CB -0.740 31.766 32.500 0.009 0.000 0.719 895 K HN 0.214 nan 8.250 nan 0.000 0.440 896 L N 0.300 121.529 121.223 0.011 0.000 2.191 896 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 896 L C 0.676 177.552 176.870 0.010 0.000 1.103 896 L CA 1.680 56.527 54.840 0.011 0.000 0.769 896 L CB 0.012 42.079 42.059 0.013 0.000 0.908 896 L HN 0.207 nan 8.230 nan 0.000 0.438 897 L N -0.994 120.234 121.223 0.009 0.000 3.255 897 L HA 0.347 4.687 4.340 -0.000 0.000 0.293 897 L C 1.531 178.405 176.870 0.008 0.000 1.302 897 L CA 0.154 54.999 54.840 0.009 0.000 0.977 897 L CB 0.106 42.170 42.059 0.008 0.000 1.390 897 L HN 0.128 nan 8.230 nan 0.000 0.588 898 G N -0.059 108.745 108.800 0.008 0.000 2.776 898 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.209 898 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.209 898 G C 1.199 176.103 174.900 0.007 0.000 1.145 898 G CA 0.111 45.215 45.100 0.007 0.000 0.791 898 G HN 0.331 nan 8.290 nan 0.000 0.530 899 R N -0.442 120.062 120.500 0.008 0.000 2.592 899 R HA 0.245 4.585 4.340 -0.000 0.000 0.439 899 R C -0.904 175.401 176.300 0.008 0.000 0.995 899 R CA -0.106 55.999 56.100 0.008 0.000 1.141 899 R CB 1.367 31.672 30.300 0.008 0.000 1.495 899 R HN 0.150 nan 8.270 nan 0.000 0.579 900 V N 0.894 120.813 119.914 0.008 0.000 2.667 900 V HA 0.395 4.515 4.120 -0.000 0.000 0.308 900 V C 0.169 176.268 176.094 0.007 0.000 1.048 900 V CA -0.356 61.950 62.300 0.009 0.000 0.928 900 V CB 2.208 34.038 31.823 0.011 0.000 1.004 900 V HN 0.029 nan 8.190 nan 0.000 0.444 901 T N 5.227 119.785 114.554 0.007 0.000 2.815 901 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 901 T C -0.272 174.430 174.700 0.004 0.000 1.000 901 T CA -0.095 62.008 62.100 0.005 0.000 0.958 901 T CB 0.531 69.402 68.868 0.004 0.000 0.944 901 T HN 0.375 nan 8.240 nan 0.000 0.442 902 I N 3.421 123.993 120.570 0.003 0.000 2.322 902 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 902 I C 1.066 177.182 176.117 -0.002 0.000 1.060 902 I CA -0.624 60.678 61.300 0.002 0.000 1.309 902 I CB 0.712 38.714 38.000 0.003 0.000 1.415 902 I HN 0.627 nan 8.210 nan 0.000 0.492 903 A N 5.798 128.617 122.820 -0.002 0.000 2.466 903 A HA 0.109 4.429 4.320 -0.000 0.000 0.238 903 A C 0.922 178.499 177.584 -0.011 0.000 1.074 903 A CA -0.062 51.972 52.037 -0.005 0.000 0.774 903 A CB 0.213 19.211 19.000 -0.003 0.000 1.015 903 A HN 0.806 nan 8.150 nan 0.000 0.498 904 Q N -0.592 119.199 119.800 -0.015 0.000 2.461 904 Q HA -0.211 4.129 4.340 -0.000 0.000 0.264 904 Q C 1.002 176.982 176.000 -0.033 0.000 1.085 904 Q CA 1.393 57.182 55.803 -0.023 0.000 1.006 904 Q CB -2.015 26.708 28.738 -0.025 0.000 1.437 904 Q HN 1.219 nan 8.270 nan 0.000 0.514 905 G N -1.251 107.534 108.800 -0.025 0.000 2.719 905 G HA2 0.394 4.353 3.960 -0.000 0.000 0.211 905 G HA3 0.394 4.353 3.960 -0.000 0.000 0.211 905 G C 0.854 175.738 174.900 -0.026 0.000 1.140 905 G CA 0.963 46.046 45.100 -0.028 0.000 0.790 905 G HN 0.933 nan 8.290 nan 0.000 0.529 906 G N -0.951 107.837 108.800 -0.019 0.000 2.584 906 G HA2 0.146 4.105 3.960 -0.000 0.000 0.229 906 G HA3 0.146 4.105 3.960 -0.000 0.000 0.229 906 G C 0.035 174.930 174.900 -0.009 0.000 1.320 906 G CA 0.534 45.625 45.100 -0.015 0.000 0.891 906 G HN 1.514 nan 8.290 nan 0.000 0.573 907 V N -2.849 117.061 119.914 -0.006 0.000 3.156 907 V HA 0.877 4.997 4.120 -0.000 0.000 0.311 907 V C 0.505 176.599 176.094 0.000 0.000 1.208 907 V CA -1.272 61.027 62.300 -0.002 0.000 1.063 907 V CB 1.684 33.506 31.823 -0.002 0.000 1.098 907 V HN 1.112 nan 8.190 nan 0.000 0.452 908 L N 1.354 122.578 121.223 0.002 0.000 2.312 908 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 908 L C -2.251 174.622 176.870 0.004 0.000 1.070 908 L CA -1.499 53.343 54.840 0.005 0.000 0.805 908 L CB 1.471 43.533 42.059 0.006 0.000 1.174 908 L HN 0.533 nan 8.230 nan 0.000 0.434 909 P HA 0.069 nan 4.420 nan 0.000 0.265 909 P C -1.123 176.179 177.300 0.004 0.000 1.222 909 P CA 0.315 63.417 63.100 0.004 0.000 0.767 909 P CB 0.238 31.941 31.700 0.005 0.000 0.801 910 N N 3.500 122.202 118.700 0.003 0.000 2.572 910 N HA 0.337 5.077 4.740 -0.000 0.000 0.287 910 N C -1.665 173.846 175.510 0.002 0.000 1.136 910 N CA -0.335 52.716 53.050 0.003 0.000 0.900 910 N CB 0.730 39.219 38.487 0.003 0.000 1.484 910 N HN 0.105 nan 8.380 nan 0.000 0.526 911 I N 2.507 123.079 120.570 0.002 0.000 2.389 911 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 911 I C 0.031 176.149 176.117 0.002 0.000 0.999 911 I CA -0.969 60.333 61.300 0.002 0.000 1.129 911 I CB 1.635 39.636 38.000 0.002 0.000 1.288 911 I HN 0.343 nan 8.210 nan 0.000 0.444 912 Q N 3.513 123.314 119.800 0.002 0.000 2.349 912 Q HA 0.056 4.396 4.340 -0.000 0.000 0.287 912 Q C 1.123 177.123 176.000 0.001 0.000 1.044 912 Q CA 0.249 56.053 55.803 0.002 0.000 0.918 912 Q CB 0.758 29.496 28.738 0.001 0.000 1.242 912 Q HN 0.674 nan 8.270 nan 0.000 0.405 913 S N 1.401 117.102 115.700 0.001 0.000 2.353 913 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 913 S C 1.795 176.396 174.600 0.001 0.000 1.035 913 S CA 1.517 59.718 58.200 0.001 0.000 1.025 913 S CB -0.354 62.847 63.200 0.001 0.000 0.902 913 S HN 0.671 nan 8.310 nan 0.000 0.440 914 V N 0.530 120.445 119.914 0.001 0.000 3.099 914 V HA -0.068 4.052 4.120 -0.000 0.000 0.269 914 V C 1.453 177.547 176.094 0.001 0.000 1.150 914 V CA 1.453 63.754 62.300 0.001 0.000 1.165 914 V CB -1.067 30.756 31.823 0.001 0.000 0.756 914 V HN 0.430 nan 8.190 nan 0.000 0.527 915 L N -0.704 120.520 121.223 0.001 0.000 2.253 915 L HA 0.277 4.617 4.340 -0.000 0.000 0.205 915 L C 1.256 178.127 176.870 0.001 0.000 1.078 915 L CA 0.155 54.995 54.840 0.001 0.000 0.805 915 L CB -0.173 41.886 42.059 0.001 0.000 0.963 915 L HN 0.275 nan 8.230 nan 0.000 0.459 916 L N 1.581 122.805 121.223 0.001 0.000 2.506 916 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 916 L C -1.655 175.215 176.870 0.001 0.000 1.228 916 L CA -1.270 53.570 54.840 0.001 0.000 0.850 916 L CB -0.525 41.535 42.059 0.001 0.000 1.110 916 L HN -0.010 nan 8.230 nan 0.000 0.496 917 P HA 0.268 nan 4.420 nan 0.000 0.293 917 P C -0.443 176.858 177.300 0.001 0.000 1.304 917 P CA -0.509 62.592 63.100 0.001 0.000 0.767 917 P CB 0.898 32.598 31.700 0.001 0.000 1.247 918 K N -1.855 118.546 120.400 0.001 0.000 1.898 918 K HA -0.179 4.141 4.320 -0.000 0.000 0.256 918 K C 0.269 176.869 176.600 0.001 0.000 1.652 918 K CA 1.385 57.673 56.287 0.001 0.000 0.589 918 K CB -1.447 31.053 32.500 0.001 0.000 0.785 918 K HN 0.828 nan 8.250 nan 0.000 0.824 919 K N -0.072 120.328 120.400 0.001 0.000 2.617 919 K HA 0.548 4.868 4.320 -0.000 0.000 0.293 919 K C -0.707 175.894 176.600 0.001 0.000 1.034 919 K CA -0.059 56.229 56.287 0.001 0.000 0.884 919 K CB 1.296 33.797 32.500 0.001 0.000 1.541 919 K HN 0.927 nan 8.250 nan 0.000 0.409 920 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