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 1p3g_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLP 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 0.009 0.000 1.274 814 A CA 0.000 52.042 52.037 0.008 0.000 0.836 814 A CB 0.000 19.005 19.000 0.009 0.000 0.831 815 K N 1.258 121.664 120.400 0.010 0.000 2.098 815 K HA 0.682 5.004 4.320 0.004 0.000 0.258 815 K C 0.719 177.327 176.600 0.013 0.000 0.973 815 K CA -0.251 56.042 56.287 0.010 0.000 0.898 815 K CB 1.588 34.093 32.500 0.009 0.000 1.057 815 K HN 0.830 nan 8.250 nan 0.000 0.447 816 T N -1.237 113.326 114.554 0.015 0.000 2.828 816 T HA 0.173 4.525 4.350 0.004 0.000 0.290 816 T C 1.040 175.752 174.700 0.020 0.000 1.019 816 T CA -0.511 61.600 62.100 0.019 0.000 1.031 816 T CB 0.938 69.818 68.868 0.020 0.000 1.001 816 T HN 0.518 nan 8.240 nan 0.000 0.531 817 R N 0.577 121.092 120.500 0.024 0.000 2.189 817 R HA 0.004 4.346 4.340 0.004 0.000 0.218 817 R C 2.710 179.023 176.300 0.022 0.000 1.074 817 R CA 0.884 56.996 56.100 0.020 0.000 0.991 817 R CB -0.350 29.963 30.300 0.021 0.000 0.883 817 R HN 0.649 nan 8.270 nan 0.000 0.457 818 S N 0.929 116.648 115.700 0.031 0.000 2.345 818 S HA -0.153 4.319 4.470 0.004 0.000 0.220 818 S C 2.161 176.779 174.600 0.029 0.000 1.031 818 S CA 1.744 59.968 58.200 0.040 0.000 0.996 818 S CB -0.212 63.019 63.200 0.051 0.000 0.882 818 S HN 0.466 nan 8.310 nan 0.000 0.445 819 S N 2.296 118.011 115.700 0.024 0.000 2.368 819 S HA -0.140 4.332 4.470 0.004 0.000 0.225 819 S C 1.831 176.437 174.600 0.011 0.000 1.030 819 S CA 1.092 59.303 58.200 0.017 0.000 0.999 819 S CB -0.501 62.708 63.200 0.015 0.000 0.844 819 S HN 0.431 nan 8.310 nan 0.000 0.459 820 R N 1.569 122.075 120.500 0.010 0.000 2.127 820 R HA 0.015 4.357 4.340 0.004 0.000 0.238 820 R C 2.118 178.419 176.300 0.000 0.000 1.134 820 R CA 1.279 57.382 56.100 0.005 0.000 0.975 820 R CB -0.533 29.770 30.300 0.005 0.000 0.865 820 R HN 0.557 nan 8.270 nan 0.000 0.447 821 A N -0.612 122.209 122.820 0.002 0.000 2.238 821 A HA 0.238 4.561 4.320 0.004 0.000 0.210 821 A C 1.120 178.700 177.584 -0.008 0.000 1.179 821 A CA 0.589 52.622 52.037 -0.006 0.000 0.827 821 A CB 0.134 19.132 19.000 -0.003 0.000 0.856 821 A HN 0.493 nan 8.150 nan 0.000 0.488 822 G N -0.618 108.183 108.800 0.002 0.000 2.225 822 G HA2 -0.200 3.762 3.960 0.004 0.000 0.264 822 G HA3 -0.200 3.762 3.960 0.004 0.000 0.264 822 G C -0.120 174.786 174.900 0.010 0.000 1.060 822 G CA 0.549 45.650 45.100 0.002 0.000 0.833 822 G HN 0.462 nan 8.290 nan 0.000 0.498 823 L N -1.138 120.102 121.223 0.028 0.000 2.322 823 L HA 0.528 4.870 4.340 0.004 0.000 0.269 823 L C 1.225 178.150 176.870 0.092 0.000 1.012 823 L CA -1.230 53.643 54.840 0.055 0.000 0.815 823 L CB 1.540 43.637 42.059 0.064 0.000 1.295 823 L HN -0.024 nan 8.230 nan 0.000 0.438 824 Q N 0.499 120.388 119.800 0.149 0.000 2.349 824 Q HA 0.214 4.556 4.340 0.004 0.000 0.209 824 Q C -0.148 176.007 176.000 0.259 0.000 0.920 824 Q CA 0.524 56.437 55.803 0.183 0.000 0.901 824 Q CB 0.334 29.196 28.738 0.208 0.000 1.021 824 Q HN 0.332 nan 8.270 nan 0.000 0.519 825 F N 3.117 123.074 119.950 0.012 0.000 2.418 825 F HA 0.179 4.708 4.527 0.004 0.000 0.341 825 F C -1.629 174.181 175.800 0.017 0.000 1.120 825 F CA -2.683 55.326 58.000 0.016 0.000 1.232 825 F CB 0.231 39.243 39.000 0.019 0.000 1.175 825 F HN -0.097 nan 8.300 nan 0.000 0.569 826 P HA 0.034 nan 4.420 nan 0.000 0.268 826 P C 0.573 177.920 177.300 0.078 0.000 1.282 826 P CA 0.258 63.379 63.100 0.035 0.000 0.880 826 P CB 0.796 32.479 31.700 -0.027 0.000 0.971 827 V N 4.032 123.994 119.914 0.080 0.000 2.515 827 V HA -0.135 3.987 4.120 0.004 0.000 0.250 827 V C 2.605 178.754 176.094 0.092 0.000 1.058 827 V CA 2.623 64.970 62.300 0.079 0.000 1.064 827 V CB -1.205 30.650 31.823 0.053 0.000 0.675 827 V HN 0.612 nan 8.190 nan 0.000 0.461 828 G N -0.183 108.666 108.800 0.081 0.000 2.394 828 G HA2 -0.250 3.712 3.960 0.004 0.000 0.215 828 G HA3 -0.250 3.712 3.960 0.004 0.000 0.215 828 G C 1.655 176.612 174.900 0.095 0.000 1.165 828 G CA 0.743 45.903 45.100 0.100 0.000 0.784 828 G HN 0.438 nan 8.290 nan 0.000 0.535 829 R N 0.036 120.573 120.500 0.062 0.000 2.081 829 R HA -0.033 4.310 4.340 0.004 0.000 0.235 829 R C 2.490 178.832 176.300 0.069 0.000 1.131 829 R CA 1.521 57.648 56.100 0.046 0.000 0.960 829 R CB -0.536 29.773 30.300 0.015 0.000 0.856 829 R HN 0.206 nan 8.270 nan 0.000 0.436 830 V N 0.033 120.002 119.914 0.092 0.000 2.515 830 V HA -0.181 3.942 4.120 0.004 0.000 0.250 830 V C 2.097 178.280 176.094 0.149 0.000 1.058 830 V CA 2.004 64.368 62.300 0.107 0.000 1.064 830 V CB -0.674 31.218 31.823 0.116 0.000 0.675 830 V HN 0.475 nan 8.190 nan 0.000 0.461 831 H N 0.481 119.573 119.070 0.037 0.000 2.462 831 H HA -0.028 4.529 4.556 0.002 0.000 0.292 831 H C 2.353 177.703 175.328 0.038 0.000 1.049 831 H CA 1.726 57.794 56.048 0.033 0.000 1.334 831 H CB -0.038 29.743 29.762 0.032 0.000 1.404 831 H HN 0.286 nan 8.280 nan 0.000 0.544 832 R N -0.299 120.227 120.500 0.044 0.000 2.075 832 R HA -0.006 4.336 4.340 0.004 0.000 0.226 832 R C 2.231 178.537 176.300 0.010 0.000 1.114 832 R CA 0.997 57.077 56.100 -0.034 0.000 0.972 832 R CB -0.112 30.188 30.300 -0.001 0.000 0.869 832 R HN 0.325 nan 8.270 nan 0.000 0.437 833 L N 0.835 122.091 121.223 0.054 0.000 2.131 833 L HA -0.185 4.157 4.340 0.004 0.000 0.210 833 L C 2.387 179.340 176.870 0.138 0.000 1.092 833 L CA 0.983 55.874 54.840 0.085 0.000 0.759 833 L CB -0.327 41.782 42.059 0.083 0.000 0.903 833 L HN 0.284 nan 8.230 nan 0.000 0.435 834 L N -0.660 120.631 121.223 0.114 0.000 2.017 834 L HA -0.224 4.119 4.340 0.004 0.000 0.208 834 L C 2.879 179.882 176.870 0.221 0.000 1.073 834 L CA 1.362 56.286 54.840 0.141 0.000 0.745 834 L CB -0.451 41.665 42.059 0.095 0.000 0.894 834 L HN 0.227 nan 8.230 nan 0.000 0.432 835 R N 0.724 121.276 120.500 0.087 0.000 2.088 835 R HA -0.219 4.123 4.340 0.004 0.000 0.232 835 R C 2.231 178.566 176.300 0.059 0.000 1.136 835 R CA 1.999 58.124 56.100 0.043 0.000 0.926 835 R CB -0.535 29.729 30.300 -0.060 0.000 0.837 835 R HN 0.388 nan 8.270 nan 0.000 0.429 836 K N 0.461 120.886 120.400 0.043 0.000 2.442 836 K HA -0.066 4.256 4.320 0.004 0.000 0.199 836 K C 1.568 178.176 176.600 0.013 0.000 1.044 836 K CA 1.673 57.974 56.287 0.023 0.000 0.941 836 K CB -0.042 32.469 32.500 0.019 0.000 0.759 836 K HN 0.257 nan 8.250 nan 0.000 0.472 837 G N 0.830 109.673 108.800 0.071 0.000 3.042 837 G HA2 -0.065 3.898 3.960 0.004 0.000 0.212 837 G HA3 -0.065 3.898 3.960 0.004 0.000 0.212 837 G C -0.569 174.052 174.900 -0.465 0.000 1.166 837 G CA -0.437 44.594 45.100 -0.114 0.000 0.767 837 G HN 0.436 nan 8.290 nan 0.000 0.546 838 N N -0.994 117.604 118.700 -0.169 0.000 2.586 838 N HA -0.200 4.542 4.740 0.004 0.000 0.282 838 N C -0.121 175.237 175.510 -0.253 0.000 1.171 838 N CA 0.513 53.470 53.050 -0.156 0.000 0.733 838 N CB -0.933 37.461 38.487 -0.155 0.000 0.910 838 N HN 0.519 nan 8.380 nan 0.000 0.548 839 Y N -1.110 119.195 120.300 0.008 0.000 2.430 839 Y HA 0.606 5.158 4.550 0.003 0.000 0.254 839 Y C 1.092 176.997 175.900 0.008 0.000 1.088 839 Y CA 0.458 58.563 58.100 0.009 0.000 1.267 839 Y CB 0.765 39.234 38.460 0.014 0.000 1.204 839 Y HN 0.467 nan 8.280 nan 0.000 0.515 840 A N -0.676 122.235 122.820 0.152 0.000 2.566 840 A HA 0.460 4.782 4.320 0.004 0.000 0.290 840 A C 0.117 177.738 177.584 0.062 0.000 1.071 840 A CA -0.605 51.486 52.037 0.089 0.000 0.658 840 A CB 0.708 19.760 19.000 0.087 0.000 1.285 840 A HN -0.096 nan 8.150 nan 0.000 0.427 841 E N 0.436 120.662 120.200 0.042 0.000 2.031 841 E HA -0.086 4.266 4.350 0.004 0.000 0.193 841 E C 0.372 176.995 176.600 0.038 0.000 0.994 841 E CA 1.273 57.692 56.400 0.031 0.000 0.800 841 E CB -0.035 29.679 29.700 0.023 0.000 0.752 841 E HN 0.550 nan 8.360 nan 0.000 0.447 842 R N -0.241 120.286 120.500 0.045 0.000 2.778 842 R HA 0.580 4.923 4.340 0.004 0.000 0.277 842 R C -0.838 175.508 176.300 0.076 0.000 0.977 842 R CA -0.662 55.471 56.100 0.055 0.000 0.950 842 R CB 2.379 32.707 30.300 0.046 0.000 1.165 842 R HN -0.193 nan 8.270 nan 0.000 0.474 843 V N 1.554 121.535 119.914 0.111 0.000 2.409 843 V HA 0.334 4.456 4.120 0.004 0.000 0.290 843 V C 0.518 176.717 176.094 0.175 0.000 1.017 843 V CA -0.874 61.520 62.300 0.158 0.000 0.841 843 V CB 1.513 33.484 31.823 0.245 0.000 1.003 843 V HN 0.980 nan 8.190 nan 0.000 0.426 844 G N 2.916 111.759 108.800 0.072 0.000 2.614 844 G HA2 0.372 4.334 3.960 0.004 0.000 0.239 844 G HA3 0.372 4.334 3.960 0.004 0.000 0.239 844 G C 1.135 175.991 174.900 -0.073 0.000 1.240 844 G CA 0.260 45.372 45.100 0.019 0.000 0.842 844 G HN 1.024 nan 8.290 nan 0.000 0.584 845 A N 1.005 123.766 122.820 -0.099 0.000 1.933 845 A HA 0.038 4.361 4.320 0.004 0.000 0.218 845 A C 2.567 180.049 177.584 -0.169 0.000 1.175 845 A CA 2.254 54.172 52.037 -0.197 0.000 0.628 845 A CB -0.737 18.208 19.000 -0.091 0.000 0.814 845 A HN 1.057 nan 8.150 nan 0.000 0.444 846 G N -0.876 107.878 108.800 -0.077 0.000 2.448 846 G HA2 0.128 4.090 3.960 0.004 0.000 0.218 846 G HA3 0.128 4.090 3.960 0.004 0.000 0.218 846 G C 1.651 176.551 174.900 -0.000 0.000 1.135 846 G CA 1.177 46.264 45.100 -0.023 0.000 0.784 846 G HN 0.731 nan 8.290 nan 0.000 0.543 847 A N 2.123 124.920 122.820 -0.039 0.000 1.859 847 A HA -0.053 4.269 4.320 0.004 0.000 0.217 847 A C 1.029 178.620 177.584 0.011 0.000 1.198 847 A CA 2.139 54.164 52.037 -0.020 0.000 0.629 847 A CB -1.276 17.708 19.000 -0.027 0.000 0.830 847 A HN 0.413 nan 8.150 nan 0.000 0.446 848 P HA -0.070 nan 4.420 nan 0.000 0.218 848 P C 1.592 178.918 177.300 0.042 0.000 1.149 848 P CA 1.385 64.495 63.100 0.017 0.000 0.817 848 P CB -0.192 31.504 31.700 -0.006 0.000 0.785 849 V N -0.656 119.269 119.914 0.020 0.000 2.270 849 V HA -0.240 3.882 4.120 0.004 0.000 0.245 849 V C 2.638 178.773 176.094 0.069 0.000 1.043 849 V CA 1.734 64.054 62.300 0.032 0.000 1.014 849 V CB -1.480 30.348 31.823 0.008 0.000 0.645 849 V HN -0.004 nan 8.190 nan 0.000 0.447 850 Y N -0.188 120.094 120.300 -0.030 0.000 2.181 850 Y HA -0.247 4.305 4.550 0.003 0.000 0.288 850 Y C 2.312 178.200 175.900 -0.019 0.000 1.146 850 Y CA 1.728 59.811 58.100 -0.028 0.000 1.164 850 Y CB 0.103 38.544 38.460 -0.033 0.000 0.982 850 Y HN 0.247 nan 8.280 nan 0.000 0.515 851 L N 0.260 121.632 121.223 0.249 0.000 2.072 851 L HA 0.000 4.343 4.340 0.004 0.000 0.205 851 L C 2.378 179.315 176.870 0.112 0.000 1.079 851 L CA 1.960 56.897 54.840 0.162 0.000 0.752 851 L CB -1.094 41.014 42.059 0.082 0.000 0.906 851 L HN 0.181 nan 8.230 nan 0.000 0.436 852 A N -0.420 122.465 122.820 0.108 0.000 1.972 852 A HA -0.060 4.262 4.320 0.004 0.000 0.219 852 A C 2.422 180.018 177.584 0.020 0.000 1.169 852 A CA 1.610 53.726 52.037 0.131 0.000 0.635 852 A CB -1.010 18.088 19.000 0.163 0.000 0.810 852 A HN 0.569 nan 8.150 nan 0.000 0.446 853 A N -0.559 122.253 122.820 -0.014 0.000 1.873 853 A HA 0.034 4.356 4.320 0.004 0.000 0.215 853 A C 2.189 179.724 177.584 -0.082 0.000 1.186 853 A CA 1.649 53.633 52.037 -0.087 0.000 0.616 853 A CB -0.878 18.033 19.000 -0.149 0.000 0.823 853 A HN 0.375 nan 8.150 nan 0.000 0.442 854 V N 0.312 120.217 119.914 -0.016 0.000 2.407 854 V HA -0.247 3.875 4.120 0.004 0.000 0.248 854 V C 2.549 178.644 176.094 0.002 0.000 1.055 854 V CA 1.822 64.159 62.300 0.062 0.000 1.049 854 V CB -0.767 31.142 31.823 0.143 0.000 0.662 854 V HN 0.545 nan 8.190 nan 0.000 0.455 855 L N -0.251 120.928 121.223 -0.073 0.000 2.027 855 L HA -0.203 4.139 4.340 0.004 0.000 0.206 855 L C 2.615 179.175 176.870 -0.517 0.000 1.074 855 L CA 2.089 56.835 54.840 -0.157 0.000 0.745 855 L CB -0.582 41.490 42.059 0.022 0.000 0.898 855 L HN 0.417 nan 8.230 nan 0.000 0.433 856 E N -0.241 119.429 120.200 -0.883 0.000 2.051 856 E HA -0.302 4.050 4.350 0.004 0.000 0.192 856 E C 2.232 178.572 176.600 -0.433 0.000 0.991 856 E CA 1.524 57.253 56.400 -1.119 0.000 0.799 856 E CB -0.225 29.005 29.700 -0.784 0.000 0.748 856 E HN 0.430 nan 8.360 nan 0.000 0.449 857 Y N 1.190 121.302 120.300 -0.313 0.000 2.165 857 Y HA -0.198 4.354 4.550 0.003 0.000 0.286 857 Y C 1.800 177.613 175.900 -0.144 0.000 1.155 857 Y CA 1.594 59.584 58.100 -0.184 0.000 1.164 857 Y CB -0.334 38.043 38.460 -0.139 0.000 0.978 857 Y HN 0.052 nan 8.280 nan 0.000 0.513 858 L N -0.255 120.695 121.223 -0.455 0.000 2.109 858 L HA -0.152 4.190 4.340 0.004 0.000 0.207 858 L C 2.663 179.343 176.870 -0.317 0.000 1.086 858 L CA 1.765 56.319 54.840 -0.477 0.000 0.760 858 L CB -0.899 41.023 42.059 -0.228 0.000 0.910 858 L HN 0.414 nan 8.230 nan 0.000 0.437 859 T N -2.494 111.917 114.554 -0.238 0.000 2.951 859 T HA -0.027 4.325 4.350 0.004 0.000 0.268 859 T C 1.869 176.500 174.700 -0.115 0.000 1.073 859 T CA 0.843 62.873 62.100 -0.116 0.000 1.134 859 T CB -0.019 68.853 68.868 0.006 0.000 0.884 859 T HN 0.271 nan 8.240 nan 0.000 0.479 860 A N 1.477 124.194 122.820 -0.172 0.000 1.873 860 A HA -0.005 4.318 4.320 0.004 0.000 0.215 860 A C 2.300 179.805 177.584 -0.131 0.000 1.186 860 A CA 1.869 53.837 52.037 -0.114 0.000 0.616 860 A CB -0.935 18.011 19.000 -0.090 0.000 0.823 860 A HN 0.540 nan 8.150 nan 0.000 0.442 861 E N 0.080 120.135 120.200 -0.242 0.000 2.038 861 E HA -0.176 4.176 4.350 0.004 0.000 0.195 861 E C 1.773 178.299 176.600 -0.124 0.000 1.000 861 E CA 1.551 57.824 56.400 -0.211 0.000 0.803 861 E CB -0.360 29.119 29.700 -0.368 0.000 0.750 861 E HN 0.592 nan 8.360 nan 0.000 0.448 862 I N -0.268 120.229 120.570 -0.121 0.000 2.439 862 I HA -0.178 3.994 4.170 0.004 0.000 0.251 862 I C 1.814 177.909 176.117 -0.036 0.000 1.139 862 I CA 0.726 61.986 61.300 -0.066 0.000 1.438 862 I CB 0.079 38.046 38.000 -0.054 0.000 1.085 862 I HN 0.163 nan 8.210 nan 0.000 0.427 863 L N 0.463 121.664 121.223 -0.036 0.000 2.156 863 L HA -0.178 4.164 4.340 0.004 0.000 0.208 863 L C 2.423 179.282 176.870 -0.018 0.000 1.095 863 L CA 1.030 55.862 54.840 -0.013 0.000 0.770 863 L CB -0.487 41.571 42.059 -0.002 0.000 0.914 863 L HN 0.277 nan 8.230 nan 0.000 0.439 864 E N 1.005 121.187 120.200 -0.030 0.000 2.031 864 E HA -0.210 4.142 4.350 0.004 0.000 0.193 864 E C 2.168 178.753 176.600 -0.025 0.000 0.994 864 E CA 1.495 57.880 56.400 -0.025 0.000 0.800 864 E CB -0.243 29.440 29.700 -0.027 0.000 0.752 864 E HN 0.364 nan 8.360 nan 0.000 0.447 865 L N -0.127 121.080 121.223 -0.026 0.000 2.141 865 L HA -0.058 4.285 4.340 0.004 0.000 0.209 865 L C 2.520 179.381 176.870 -0.015 0.000 1.094 865 L CA 0.970 55.798 54.840 -0.020 0.000 0.763 865 L CB -0.534 41.514 42.059 -0.018 0.000 0.908 865 L HN 0.227 nan 8.230 nan 0.000 0.437 866 A N 0.433 123.249 122.820 -0.006 0.000 1.898 866 A HA -0.071 4.251 4.320 0.004 0.000 0.216 866 A C 2.434 179.995 177.584 -0.039 0.000 1.181 866 A CA 1.500 53.545 52.037 0.013 0.000 0.620 866 A CB -1.230 17.795 19.000 0.041 0.000 0.819 866 A HN 0.407 nan 8.150 nan 0.000 0.442 867 G N 0.344 109.121 108.800 -0.039 0.000 2.469 867 G HA2 -0.318 3.645 3.960 0.004 0.000 0.219 867 G HA3 -0.318 3.645 3.960 0.004 0.000 0.219 867 G C 1.394 176.237 174.900 -0.094 0.000 1.150 867 G CA 1.210 46.271 45.100 -0.065 0.000 0.763 867 G HN 0.542 nan 8.290 nan 0.000 0.561 868 N N 1.318 119.977 118.700 -0.068 0.000 2.142 868 N HA -0.063 4.679 4.740 0.004 0.000 0.186 868 N C 2.523 177.977 175.510 -0.093 0.000 1.023 868 N CA 1.284 54.295 53.050 -0.066 0.000 0.852 868 N CB -0.638 37.825 38.487 -0.039 0.000 0.998 868 N HN 0.323 nan 8.380 nan 0.000 0.424 869 A N 1.235 123.996 122.820 -0.098 0.000 1.908 869 A HA -0.039 4.283 4.320 0.004 0.000 0.218 869 A C 2.407 179.823 177.584 -0.280 0.000 1.181 869 A CA 2.092 54.069 52.037 -0.102 0.000 0.627 869 A CB -0.920 18.073 19.000 -0.011 0.000 0.818 869 A HN 0.328 nan 8.150 nan 0.000 0.445 870 A N -0.380 122.104 122.820 -0.560 0.000 1.851 870 A HA -0.211 4.111 4.320 0.004 0.000 0.216 870 A C 2.231 179.625 177.584 -0.317 0.000 1.195 870 A CA 1.981 53.514 52.037 -0.840 0.000 0.622 870 A CB -0.660 17.952 19.000 -0.647 0.000 0.831 870 A HN 0.549 nan 8.150 nan 0.000 0.444 871 R N -0.377 120.006 120.500 -0.194 0.000 2.133 871 R HA -0.232 4.110 4.340 0.004 0.000 0.245 871 R C 1.616 177.870 176.300 -0.076 0.000 1.137 871 R CA 2.226 58.264 56.100 -0.103 0.000 0.947 871 R CB -0.502 29.754 30.300 -0.073 0.000 0.865 871 R HN 0.551 nan 8.270 nan 0.000 0.437 872 D N -0.059 120.296 120.400 -0.075 0.000 2.182 872 D HA -0.131 4.512 4.640 0.004 0.000 0.201 872 D C 0.662 176.948 176.300 -0.023 0.000 0.986 872 D CA 0.993 54.969 54.000 -0.039 0.000 0.847 872 D CB -0.259 40.525 40.800 -0.028 0.000 0.942 872 D HN 0.335 nan 8.370 nan 0.000 0.467 873 N N 0.710 119.393 118.700 -0.028 0.000 2.295 873 N HA 0.031 4.774 4.740 0.004 0.000 0.221 873 N C -0.098 175.422 175.510 0.017 0.000 1.129 873 N CA 0.000 53.063 53.050 0.021 0.000 0.836 873 N CB 0.644 39.190 38.487 0.098 0.000 1.040 873 N HN 0.187 nan 8.380 nan 0.000 0.494 874 K N -0.114 120.280 120.400 -0.011 0.000 3.088 874 K HA -0.173 4.149 4.320 0.004 0.000 0.273 874 K C -0.446 176.154 176.600 -0.001 0.000 1.111 874 K CA 0.945 57.228 56.287 -0.007 0.000 0.803 874 K CB -0.702 31.801 32.500 0.004 0.000 1.226 874 K HN 0.152 nan 8.250 nan 0.000 0.485 875 K N -0.294 120.097 120.400 -0.014 0.000 2.156 875 K HA 0.253 4.575 4.320 0.004 0.000 0.254 875 K C 0.976 177.562 176.600 -0.025 0.000 0.950 875 K CA -0.507 55.787 56.287 0.011 0.000 0.849 875 K CB 1.725 34.285 32.500 0.100 0.000 1.100 875 K HN -0.124 nan 8.250 nan 0.000 0.434 876 T N 0.696 115.253 114.554 0.006 0.000 3.039 876 T HA 0.037 4.389 4.350 0.004 0.000 0.250 876 T C 0.509 175.216 174.700 0.011 0.000 1.052 876 T CA 0.604 62.702 62.100 -0.002 0.000 1.125 876 T CB 0.223 69.094 68.868 0.005 0.000 0.908 876 T HN 0.307 nan 8.240 nan 0.000 0.473 877 R N 1.571 122.098 120.500 0.046 0.000 2.255 877 R HA 0.433 4.775 4.340 0.004 0.000 0.326 877 R C -0.798 175.587 176.300 0.141 0.000 0.986 877 R CA -0.444 55.696 56.100 0.067 0.000 0.847 877 R CB 0.393 30.728 30.300 0.058 0.000 1.111 877 R HN 0.260 nan 8.270 nan 0.000 0.452 878 I N 7.094 127.745 120.570 0.134 0.000 2.598 878 I HA 0.035 4.207 4.170 0.004 0.000 0.284 878 I C 0.759 177.005 176.117 0.215 0.000 1.140 878 I CA 0.344 61.808 61.300 0.274 0.000 1.420 878 I CB 0.355 38.439 38.000 0.139 0.000 1.387 878 I HN 0.562 nan 8.210 nan 0.000 0.553 879 I N 4.270 124.950 120.570 0.183 0.000 3.170 879 I HA 0.499 4.672 4.170 0.004 0.000 0.312 879 I C -2.270 173.772 176.117 -0.125 0.000 1.085 879 I CA -2.396 58.858 61.300 -0.078 0.000 0.999 879 I CB 1.172 39.047 38.000 -0.208 0.000 1.233 879 I HN 0.199 nan 8.210 nan 0.000 0.467 880 P HA -0.202 nan 4.420 nan 0.000 0.215 880 P C 1.529 178.775 177.300 -0.090 0.000 1.157 880 P CA 1.894 64.952 63.100 -0.070 0.000 0.874 880 P CB -0.077 31.590 31.700 -0.056 0.000 0.790 881 R N -0.717 119.681 120.500 -0.169 0.000 2.127 881 R HA -0.201 4.141 4.340 0.004 0.000 0.238 881 R C 2.034 178.296 176.300 -0.063 0.000 1.134 881 R CA 1.808 57.829 56.100 -0.130 0.000 0.975 881 R CB -1.229 28.975 30.300 -0.159 0.000 0.865 881 R HN 0.331 nan 8.270 nan 0.000 0.447 882 H N -0.175 118.895 119.070 -0.001 0.000 2.353 882 H HA -0.058 4.500 4.556 0.004 0.000 0.300 882 H C 2.007 177.333 175.328 -0.003 0.000 1.090 882 H CA 1.512 57.559 56.048 -0.002 0.000 1.327 882 H CB 0.015 29.776 29.762 -0.002 0.000 1.383 882 H HN 0.148 nan 8.280 nan 0.000 0.508 883 L N 0.318 121.601 121.223 0.100 0.000 2.056 883 L HA -0.206 4.137 4.340 0.004 0.000 0.207 883 L C 2.675 179.565 176.870 0.033 0.000 1.078 883 L CA 1.207 56.079 54.840 0.053 0.000 0.749 883 L CB -0.295 41.782 42.059 0.030 0.000 0.901 883 L HN 0.289 nan 8.230 nan 0.000 0.433 884 Q N 0.643 120.456 119.800 0.022 0.000 2.084 884 Q HA -0.183 4.159 4.340 0.004 0.000 0.202 884 Q C 2.128 178.140 176.000 0.020 0.000 0.978 884 Q CA 1.687 57.498 55.803 0.013 0.000 0.844 884 Q CB -0.250 28.489 28.738 0.001 0.000 0.898 884 Q HN 0.462 nan 8.270 nan 0.000 0.426 885 L N -0.242 121.003 121.223 0.036 0.000 2.093 885 L HA -0.076 4.266 4.340 0.004 0.000 0.208 885 L C 2.465 179.351 176.870 0.028 0.000 1.085 885 L CA 0.941 55.803 54.840 0.037 0.000 0.755 885 L CB -0.745 41.350 42.059 0.060 0.000 0.904 885 L HN 0.339 nan 8.230 nan 0.000 0.435 886 A N -0.357 122.482 122.820 0.031 0.000 1.930 886 A HA -0.108 4.214 4.320 0.004 0.000 0.217 886 A C 2.324 179.912 177.584 0.006 0.000 1.175 886 A CA 1.557 53.604 52.037 0.016 0.000 0.627 886 A CB -0.639 18.370 19.000 0.015 0.000 0.815 886 A HN 0.179 nan 8.150 nan 0.000 0.443 887 V N 0.051 119.970 119.914 0.008 0.000 2.283 887 V HA -0.160 3.962 4.120 0.004 0.000 0.243 887 V C 2.570 178.666 176.094 0.003 0.000 1.039 887 V CA 1.783 64.084 62.300 0.002 0.000 1.016 887 V CB -0.739 31.085 31.823 0.002 0.000 0.650 887 V HN 0.405 nan 8.190 nan 0.000 0.449 888 R N 0.832 121.336 120.500 0.007 0.000 2.193 888 R HA -0.023 4.320 4.340 0.004 0.000 0.229 888 R C 1.673 177.976 176.300 0.006 0.000 1.110 888 R CA 0.672 56.776 56.100 0.006 0.000 0.988 888 R CB -1.060 29.245 30.300 0.007 0.000 0.871 888 R HN 0.514 nan 8.270 nan 0.000 0.458 889 N N 0.734 119.438 118.700 0.007 0.000 2.353 889 N HA -0.064 4.678 4.740 0.004 0.000 0.185 889 N C -0.496 175.017 175.510 0.004 0.000 1.098 889 N CA 0.277 53.331 53.050 0.006 0.000 0.872 889 N CB 0.250 38.741 38.487 0.007 0.000 0.970 889 N HN 0.187 nan 8.380 nan 0.000 0.467 890 D N 0.303 120.705 120.400 0.002 0.000 2.349 890 D HA 0.144 4.787 4.640 0.004 0.000 0.232 890 D C 0.831 177.133 176.300 0.002 0.000 1.071 890 D CA -0.299 53.701 54.000 0.001 0.000 0.832 890 D CB 1.400 42.197 40.800 -0.004 0.000 1.086 890 D HN -0.093 nan 8.370 nan 0.000 0.504 891 E N 2.179 122.382 120.200 0.004 0.000 2.070 891 E HA -0.233 4.119 4.350 0.004 0.000 0.197 891 E C 1.268 177.872 176.600 0.007 0.000 1.004 891 E CA 1.310 57.714 56.400 0.006 0.000 0.805 891 E CB 0.245 29.950 29.700 0.007 0.000 0.744 891 E HN 0.627 nan 8.360 nan 0.000 0.451 892 E N 0.526 120.731 120.200 0.008 0.000 2.031 892 E HA -0.189 4.164 4.350 0.004 0.000 0.193 892 E C 2.410 179.013 176.600 0.005 0.000 0.994 892 E CA 0.858 57.264 56.400 0.011 0.000 0.800 892 E CB -0.315 29.395 29.700 0.017 0.000 0.752 892 E HN 0.307 nan 8.360 nan 0.000 0.447 893 L N 1.228 122.449 121.223 -0.003 0.000 2.046 893 L HA -0.198 4.144 4.340 0.004 0.000 0.208 893 L C 2.494 179.363 176.870 -0.003 0.000 1.077 893 L CA 1.224 56.058 54.840 -0.009 0.000 0.747 893 L CB -0.503 41.544 42.059 -0.019 0.000 0.896 893 L HN 0.154 nan 8.230 nan 0.000 0.432 894 N N 0.522 119.223 118.700 0.000 0.000 2.149 894 N HA -0.260 4.482 4.740 0.004 0.000 0.188 894 N C 1.780 177.293 175.510 0.004 0.000 1.019 894 N CA 1.583 54.634 53.050 0.003 0.000 0.857 894 N CB -0.007 38.482 38.487 0.004 0.000 0.997 894 N HN 0.155 nan 8.380 nan 0.000 0.426 895 K N -0.388 120.015 120.400 0.005 0.000 2.025 895 K HA -0.068 4.255 4.320 0.004 0.000 0.207 895 K C 1.886 178.490 176.600 0.008 0.000 1.049 895 K CA 0.901 57.193 56.287 0.007 0.000 0.933 895 K CB -0.334 32.172 32.500 0.009 0.000 0.714 895 K HN 0.200 nan 8.250 nan 0.000 0.438 896 L N 0.994 122.222 121.223 0.007 0.000 2.187 896 L HA -0.067 4.276 4.340 0.004 0.000 0.213 896 L C 0.918 177.792 176.870 0.007 0.000 1.100 896 L CA 1.684 56.529 54.840 0.008 0.000 0.765 896 L CB 0.033 42.095 42.059 0.005 0.000 0.904 896 L HN 0.199 nan 8.230 nan 0.000 0.437 897 L N -0.925 120.301 121.223 0.005 0.000 3.218 897 L HA 0.338 4.680 4.340 0.004 0.000 0.279 897 L C 1.668 178.541 176.870 0.006 0.000 1.287 897 L CA 0.172 55.016 54.840 0.006 0.000 1.024 897 L CB -0.055 42.006 42.059 0.004 0.000 1.409 897 L HN 0.158 nan 8.230 nan 0.000 0.580 898 G N 0.067 108.871 108.800 0.007 0.000 2.708 898 G HA2 -0.091 3.871 3.960 0.004 0.000 0.210 898 G HA3 -0.091 3.871 3.960 0.004 0.000 0.210 898 G C 1.212 176.116 174.900 0.007 0.000 1.141 898 G CA 0.192 45.296 45.100 0.006 0.000 0.788 898 G HN 0.353 nan 8.290 nan 0.000 0.531 899 R N -0.640 119.864 120.500 0.007 0.000 2.534 899 R HA 0.198 4.540 4.340 0.004 0.000 0.438 899 R C -0.908 175.397 176.300 0.008 0.000 0.913 899 R CA -0.138 55.967 56.100 0.007 0.000 1.130 899 R CB 1.210 31.515 30.300 0.008 0.000 1.611 899 R HN 0.155 nan 8.270 nan 0.000 0.571 900 V N 1.280 121.199 119.914 0.007 0.000 2.532 900 V HA 0.375 4.498 4.120 0.004 0.000 0.295 900 V C 0.232 176.329 176.094 0.006 0.000 1.041 900 V CA -0.170 62.134 62.300 0.008 0.000 0.926 900 V CB 2.083 33.911 31.823 0.008 0.000 0.992 900 V HN 0.057 nan 8.190 nan 0.000 0.457 901 T N 5.734 120.292 114.554 0.005 0.000 2.791 901 T HA 0.545 4.897 4.350 0.004 0.000 0.288 901 T C -0.187 174.514 174.700 0.002 0.000 0.999 901 T CA -0.129 61.973 62.100 0.003 0.000 0.952 901 T CB 0.619 69.489 68.868 0.002 0.000 0.938 901 T HN 0.380 nan 8.240 nan 0.000 0.444 902 I N 3.341 123.911 120.570 0.001 0.000 2.281 902 I HA 0.361 4.533 4.170 0.004 0.000 0.293 902 I C 1.092 177.206 176.117 -0.005 0.000 1.085 902 I CA -0.794 60.506 61.300 -0.001 0.000 1.257 902 I CB 0.493 38.493 38.000 -0.001 0.000 1.430 902 I HN 0.653 nan 8.210 nan 0.000 0.489 903 A N 6.087 128.904 122.820 -0.005 0.000 2.555 903 A HA 0.030 4.353 4.320 0.004 0.000 0.233 903 A C 1.017 178.593 177.584 -0.015 0.000 1.060 903 A CA 0.099 52.131 52.037 -0.008 0.000 0.759 903 A CB 0.144 19.141 19.000 -0.006 0.000 0.995 903 A HN 0.813 nan 8.150 nan 0.000 0.506 904 Q N -0.326 119.464 119.800 -0.017 0.000 2.481 904 Q HA -0.208 4.134 4.340 0.004 0.000 0.272 904 Q C 0.958 176.937 176.000 -0.035 0.000 1.157 904 Q CA 1.397 57.184 55.803 -0.026 0.000 0.935 904 Q CB -2.026 26.695 28.738 -0.029 0.000 1.338 904 Q HN 1.257 nan 8.270 nan 0.000 0.494 905 G N -1.210 107.574 108.800 -0.026 0.000 2.833 905 G HA2 0.396 4.359 3.960 0.004 0.000 0.210 905 G HA3 0.396 4.359 3.960 0.004 0.000 0.210 905 G C 0.862 175.749 174.900 -0.022 0.000 1.139 905 G CA 0.966 46.049 45.100 -0.028 0.000 0.771 905 G HN 0.882 nan 8.290 nan 0.000 0.535 906 G N -0.705 108.085 108.800 -0.017 0.000 2.645 906 G HA2 0.089 4.051 3.960 0.004 0.000 0.246 906 G HA3 0.089 4.051 3.960 0.004 0.000 0.246 906 G C 0.101 174.997 174.900 -0.006 0.000 1.322 906 G CA 0.638 45.730 45.100 -0.012 0.000 0.898 906 G HN 1.506 nan 8.290 nan 0.000 0.573 907 V N -2.675 117.237 119.914 -0.003 0.000 3.126 907 V HA 0.846 4.969 4.120 0.004 0.000 0.314 907 V C 0.731 176.827 176.094 0.003 0.000 1.138 907 V CA -1.314 60.987 62.300 0.000 0.000 1.034 907 V CB 1.729 33.552 31.823 0.000 0.000 1.075 907 V HN 1.037 nan 8.190 nan 0.000 0.442 908 L N 1.755 122.981 121.223 0.005 0.000 2.397 908 L HA 0.427 4.769 4.340 0.004 0.000 0.271 908 L C -2.085 174.789 176.870 0.006 0.000 1.148 908 L CA -1.336 53.508 54.840 0.007 0.000 0.825 908 L CB 0.700 42.764 42.059 0.007 0.000 1.117 908 L HN 0.532 nan 8.230 nan 0.000 0.456 909 P HA 0.111 nan 4.420 nan 0.000 0.267 909 P C -1.048 176.255 177.300 0.005 0.000 1.209 909 P CA 0.143 63.246 63.100 0.006 0.000 0.763 909 P CB 0.394 32.098 31.700 0.007 0.000 0.816 910 N N 3.105 121.807 118.700 0.004 0.000 2.839 910 N HA 0.235 4.977 4.740 0.004 0.000 0.258 910 N C -1.833 173.679 175.510 0.003 0.000 1.150 910 N CA -0.265 52.788 53.050 0.004 0.000 0.957 910 N CB 0.590 39.079 38.487 0.004 0.000 1.560 910 N HN 0.123 nan 8.380 nan 0.000 0.588 911 I N 2.639 123.211 120.570 0.003 0.000 2.355 911 I HA 0.299 4.472 4.170 0.004 0.000 0.288 911 I C 0.203 176.321 176.117 0.002 0.000 0.999 911 I CA -0.930 60.371 61.300 0.002 0.000 1.163 911 I CB 1.514 39.515 38.000 0.002 0.000 1.316 911 I HN 0.319 nan 8.210 nan 0.000 0.454 912 Q N 3.670 123.471 119.800 0.002 0.000 2.349 912 Q HA 0.058 4.401 4.340 0.004 0.000 0.287 912 Q C 1.191 177.192 176.000 0.002 0.000 1.044 912 Q CA 0.208 56.012 55.803 0.002 0.000 0.918 912 Q CB 0.780 29.519 28.738 0.002 0.000 1.242 912 Q HN 0.678 nan 8.270 nan 0.000 0.405 913 S N 1.591 117.292 115.700 0.002 0.000 2.359 913 S HA -0.182 4.291 4.470 0.004 0.000 0.223 913 S C 1.860 176.461 174.600 0.002 0.000 1.039 913 S CA 1.746 59.947 58.200 0.002 0.000 1.042 913 S CB -0.475 62.726 63.200 0.002 0.000 0.915 913 S HN 0.688 nan 8.310 nan 0.000 0.439 914 V N 0.764 120.679 119.914 0.002 0.000 2.944 914 V HA -0.099 4.024 4.120 0.004 0.000 0.265 914 V C 1.541 177.636 176.094 0.001 0.000 1.125 914 V CA 1.573 63.873 62.300 0.001 0.000 1.145 914 V CB -1.084 30.740 31.823 0.001 0.000 0.725 914 V HN 0.488 nan 8.190 nan 0.000 0.510 915 L N -0.613 120.611 121.223 0.001 0.000 2.418 915 L HA 0.281 4.623 4.340 0.004 0.000 0.218 915 L C 1.124 177.995 176.870 0.001 0.000 1.125 915 L CA 0.198 55.039 54.840 0.001 0.000 0.835 915 L CB -0.282 41.778 42.059 0.001 0.000 0.953 915 L HN 0.302 nan 8.230 nan 0.000 0.454 916 L N -0.052 121.171 121.223 0.001 0.000 2.418 916 L HA 0.286 4.628 4.340 0.004 0.000 0.265 916 L C -1.447 175.424 176.870 0.001 0.000 1.143 916 L CA -1.822 53.019 54.840 0.001 0.000 0.809 916 L CB -0.389 41.671 42.059 0.002 0.000 1.124 916 L HN -0.113 nan 8.230 nan 0.000 0.456 917 P HA 0.000 nan 4.420 nan 0.000 0.216 917 P CA 0.000 63.101 63.100 0.001 0.000 0.800 917 P CB 0.000 31.701 31.700 0.001 0.000 0.726