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 1m19_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 0.000 177.591 177.584 0.011 0.000 1.274 814 A CA 0.000 52.043 52.037 0.010 0.000 0.836 814 A CB 0.000 19.006 19.000 0.009 0.000 0.831 815 K N 1.571 121.979 120.400 0.013 0.000 2.185 815 K HA 0.552 4.872 4.320 -0.000 0.000 0.271 815 K C 0.859 177.470 176.600 0.019 0.000 1.013 815 K CA -0.025 56.272 56.287 0.015 0.000 0.943 815 K CB 0.982 33.491 32.500 0.015 0.000 0.998 815 K HN 0.821 nan 8.250 nan 0.000 0.468 816 T N -0.791 113.775 114.554 0.021 0.000 2.802 816 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 816 T C 1.156 175.875 174.700 0.032 0.000 1.053 816 T CA -0.476 61.639 62.100 0.026 0.000 1.058 816 T CB 0.793 69.676 68.868 0.026 0.000 0.988 816 T HN 0.502 nan 8.240 nan 0.000 0.539 817 R N 0.798 121.322 120.500 0.040 0.000 2.115 817 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 817 R C 2.828 179.156 176.300 0.046 0.000 1.111 817 R CA 1.092 57.220 56.100 0.047 0.000 0.976 817 R CB -0.640 29.698 30.300 0.063 0.000 0.870 817 R HN 0.642 nan 8.270 nan 0.000 0.445 818 S N 0.787 116.517 115.700 0.050 0.000 2.351 818 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 818 S C 2.020 176.645 174.600 0.042 0.000 1.035 818 S CA 1.751 59.984 58.200 0.055 0.000 1.031 818 S CB -0.333 62.903 63.200 0.061 0.000 0.928 818 S HN 0.367 nan 8.310 nan 0.000 0.433 819 S N 1.309 117.030 115.700 0.035 0.000 2.365 819 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 819 S C 1.994 176.607 174.600 0.022 0.000 1.039 819 S CA 1.787 60.003 58.200 0.027 0.000 1.033 819 S CB -0.380 62.833 63.200 0.022 0.000 0.887 819 S HN 0.498 nan 8.310 nan 0.000 0.447 820 R N 0.338 120.852 120.500 0.023 0.000 2.127 820 R HA -0.013 4.327 4.340 -0.000 0.000 0.238 820 R C 2.068 178.378 176.300 0.017 0.000 1.134 820 R CA 1.408 57.520 56.100 0.019 0.000 0.975 820 R CB -0.519 29.794 30.300 0.023 0.000 0.865 820 R HN 0.476 nan 8.270 nan 0.000 0.447 821 A N -0.522 122.310 122.820 0.020 0.000 2.132 821 A HA 0.238 4.558 4.320 -0.000 0.000 0.213 821 A C 1.294 178.881 177.584 0.005 0.000 1.154 821 A CA 0.644 52.688 52.037 0.012 0.000 0.753 821 A CB 0.024 19.034 19.000 0.017 0.000 0.826 821 A HN 0.540 nan 8.150 nan 0.000 0.469 822 G N -0.926 107.882 108.800 0.013 0.000 2.171 822 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.238 822 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.238 822 G C -0.183 174.728 174.900 0.019 0.000 1.039 822 G CA 0.344 45.451 45.100 0.011 0.000 0.759 822 G HN 0.473 nan 8.290 nan 0.000 0.501 823 L N -1.122 120.123 121.223 0.037 0.000 2.323 823 L HA 0.564 4.904 4.340 -0.000 0.000 0.265 823 L C 1.133 178.061 176.870 0.097 0.000 1.012 823 L CA -1.311 53.567 54.840 0.063 0.000 0.820 823 L CB 1.546 43.649 42.059 0.074 0.000 1.334 823 L HN -0.059 nan 8.230 nan 0.000 0.427 824 Q N 0.413 120.305 119.800 0.152 0.000 2.297 824 Q HA 0.211 4.551 4.340 -0.000 0.000 0.203 824 Q C -0.077 176.064 176.000 0.235 0.000 0.931 824 Q CA 0.635 56.543 55.803 0.175 0.000 0.885 824 Q CB 0.230 29.091 28.738 0.206 0.000 0.991 824 Q HN 0.341 nan 8.270 nan 0.000 0.498 825 F N 3.405 123.363 119.950 0.013 0.000 2.471 825 F HA 0.150 4.677 4.527 -0.000 0.000 0.353 825 F C -1.636 174.177 175.800 0.021 0.000 1.113 825 F CA -2.581 55.429 58.000 0.017 0.000 1.262 825 F CB 0.218 39.230 39.000 0.019 0.000 1.146 825 F HN -0.084 nan 8.300 nan 0.000 0.578 826 P HA 0.054 nan 4.420 nan 0.000 0.274 826 P C 0.565 177.924 177.300 0.098 0.000 1.291 826 P CA 0.181 63.318 63.100 0.061 0.000 0.815 826 P CB 0.906 32.605 31.700 -0.002 0.000 0.897 827 V N 4.404 124.377 119.914 0.099 0.000 2.358 827 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 827 V C 2.747 178.914 176.094 0.123 0.000 1.047 827 V CA 2.646 65.008 62.300 0.103 0.000 1.035 827 V CB -1.521 30.354 31.823 0.087 0.000 0.658 827 V HN 0.602 nan 8.190 nan 0.000 0.452 828 G N -0.069 108.795 108.800 0.107 0.000 2.446 828 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.217 828 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.217 828 G C 1.718 176.684 174.900 0.109 0.000 1.168 828 G CA 1.009 46.177 45.100 0.113 0.000 0.771 828 G HN 0.449 nan 8.290 nan 0.000 0.551 829 R N 0.022 120.569 120.500 0.078 0.000 2.096 829 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 829 R C 2.516 178.875 176.300 0.098 0.000 1.127 829 R CA 1.441 57.581 56.100 0.067 0.000 0.968 829 R CB -0.403 29.917 30.300 0.034 0.000 0.861 829 R HN 0.251 nan 8.270 nan 0.000 0.440 830 V N 0.452 120.434 119.914 0.114 0.000 2.343 830 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 830 V C 2.233 178.419 176.094 0.154 0.000 1.051 830 V CA 2.250 64.622 62.300 0.121 0.000 1.036 830 V CB -0.725 31.168 31.823 0.116 0.000 0.654 830 V HN 0.527 nan 8.190 nan 0.000 0.451 831 H N -0.097 119.009 119.070 0.060 0.000 2.321 831 H HA -0.185 4.371 4.556 -0.000 0.000 0.300 831 H C 2.669 178.034 175.328 0.062 0.000 1.087 831 H CA 1.680 57.762 56.048 0.057 0.000 1.319 831 H CB 0.110 29.900 29.762 0.047 0.000 1.379 831 H HN 0.116 nan 8.280 nan 0.000 0.501 832 R N 0.949 121.572 120.500 0.205 0.000 2.081 832 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 832 R C 2.316 178.691 176.300 0.124 0.000 1.131 832 R CA 1.386 57.546 56.100 0.100 0.000 0.960 832 R CB -0.507 29.820 30.300 0.046 0.000 0.856 832 R HN 0.427 nan 8.270 nan 0.000 0.436 833 L N 0.712 122.017 121.223 0.137 0.000 2.131 833 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 833 L C 2.523 179.536 176.870 0.239 0.000 1.092 833 L CA 0.859 55.790 54.840 0.152 0.000 0.759 833 L CB -0.326 41.815 42.059 0.137 0.000 0.903 833 L HN 0.186 nan 8.230 nan 0.000 0.435 834 L N -0.824 120.544 121.223 0.242 0.000 2.093 834 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 834 L C 2.817 179.884 176.870 0.330 0.000 1.085 834 L CA 1.062 56.094 54.840 0.319 0.000 0.755 834 L CB -0.388 41.772 42.059 0.169 0.000 0.904 834 L HN 0.204 nan 8.230 nan 0.000 0.435 835 R N 0.681 121.317 120.500 0.227 0.000 2.075 835 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 835 R C 2.209 178.553 176.300 0.073 0.000 1.126 835 R CA 1.481 57.669 56.100 0.147 0.000 0.963 835 R CB -0.130 30.233 30.300 0.105 0.000 0.858 835 R HN 0.361 nan 8.270 nan 0.000 0.435 836 K N -0.278 120.159 120.400 0.060 0.000 2.486 836 K HA 0.023 4.343 4.320 -0.000 0.000 0.194 836 K C 1.491 178.046 176.600 -0.076 0.000 1.033 836 K CA 1.236 57.524 56.287 0.002 0.000 1.004 836 K CB 0.327 32.837 32.500 0.016 0.000 0.798 836 K HN 0.102 nan 8.250 nan 0.000 0.495 837 G N 1.060 109.780 108.800 -0.133 0.000 2.880 837 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 837 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 837 G C -0.318 174.112 174.900 -0.785 0.000 1.157 837 G CA -0.129 44.621 45.100 -0.582 0.000 0.779 837 G HN 0.565 nan 8.290 nan 0.000 0.539 838 N N -1.447 117.030 118.700 -0.372 0.000 2.738 838 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 838 N C 0.290 175.638 175.510 -0.270 0.000 1.047 838 N CA 0.393 53.297 53.050 -0.242 0.000 0.707 838 N CB -1.061 37.305 38.487 -0.201 0.000 0.937 838 N HN 0.452 nan 8.380 nan 0.000 0.545 839 Y N -0.812 119.498 120.300 0.016 0.000 2.397 839 Y HA 0.437 4.987 4.550 0.000 0.000 0.292 839 Y C 1.428 177.333 175.900 0.008 0.000 1.115 839 Y CA 1.005 59.112 58.100 0.012 0.000 1.208 839 Y CB 0.426 38.894 38.460 0.013 0.000 1.046 839 Y HN 0.384 nan 8.280 nan 0.000 0.552 840 A N -1.076 121.829 122.820 0.142 0.000 2.581 840 A HA 0.507 4.827 4.320 -0.000 0.000 0.290 840 A C 0.378 177.997 177.584 0.058 0.000 1.119 840 A CA -0.579 51.508 52.037 0.084 0.000 0.670 840 A CB 0.639 19.687 19.000 0.081 0.000 1.280 840 A HN -0.104 nan 8.150 nan 0.000 0.425 841 E N 0.346 120.571 120.200 0.041 0.000 2.072 841 E HA -0.038 4.312 4.350 -0.000 0.000 0.191 841 E C 0.334 176.961 176.600 0.045 0.000 0.985 841 E CA 1.206 57.626 56.400 0.033 0.000 0.801 841 E CB -0.007 29.707 29.700 0.024 0.000 0.750 841 E HN 0.540 nan 8.360 nan 0.000 0.452 842 R N -0.551 119.980 120.500 0.051 0.000 2.854 842 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 842 R C -0.845 175.499 176.300 0.074 0.000 0.994 842 R CA -0.791 55.346 56.100 0.062 0.000 0.945 842 R CB 2.228 32.557 30.300 0.047 0.000 1.194 842 R HN -0.231 nan 8.270 nan 0.000 0.476 843 V N 0.926 120.900 119.914 0.099 0.000 2.525 843 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 843 V C 0.442 176.568 176.094 0.053 0.000 1.034 843 V CA -0.887 61.459 62.300 0.077 0.000 0.863 843 V CB 1.731 33.633 31.823 0.132 0.000 0.999 843 V HN 0.973 nan 8.190 nan 0.000 0.423 844 G N 2.663 111.459 108.800 -0.008 0.000 2.594 844 G HA2 0.419 4.379 3.960 -0.000 0.000 0.243 844 G HA3 0.419 4.379 3.960 -0.000 0.000 0.243 844 G C 1.065 175.920 174.900 -0.075 0.000 1.229 844 G CA 0.231 45.322 45.100 -0.015 0.000 0.843 844 G HN 1.077 nan 8.290 nan 0.000 0.578 845 A N 0.879 123.686 122.820 -0.022 0.000 2.015 845 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 845 A C 2.441 179.988 177.584 -0.062 0.000 1.163 845 A CA 2.009 54.027 52.037 -0.031 0.000 0.646 845 A CB -0.419 18.611 19.000 0.050 0.000 0.806 845 A HN 0.988 nan 8.150 nan 0.000 0.448 846 G N -1.083 107.696 108.800 -0.036 0.000 2.623 846 G HA2 0.210 4.170 3.960 -0.000 0.000 0.214 846 G HA3 0.210 4.170 3.960 -0.000 0.000 0.214 846 G C 1.552 176.449 174.900 -0.005 0.000 1.138 846 G CA 1.010 46.108 45.100 -0.004 0.000 0.794 846 G HN 0.660 nan 8.290 nan 0.000 0.535 847 A N 2.195 124.972 122.820 -0.071 0.000 1.865 847 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 847 A C 0.983 178.535 177.584 -0.054 0.000 1.191 847 A CA 1.945 53.934 52.037 -0.080 0.000 0.623 847 A CB -1.140 17.788 19.000 -0.119 0.000 0.826 847 A HN 0.386 nan 8.150 nan 0.000 0.444 848 P HA -0.055 nan 4.420 nan 0.000 0.221 848 P C 1.533 178.844 177.300 0.018 0.000 1.150 848 P CA 1.273 64.335 63.100 -0.062 0.000 0.800 848 P CB -0.136 31.483 31.700 -0.135 0.000 0.787 849 V N -0.711 119.215 119.914 0.020 0.000 2.307 849 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 849 V C 2.624 178.757 176.094 0.065 0.000 1.045 849 V CA 1.648 63.974 62.300 0.043 0.000 1.024 849 V CB -1.553 30.291 31.823 0.035 0.000 0.651 849 V HN -0.040 nan 8.190 nan 0.000 0.449 850 Y N 0.298 120.574 120.300 -0.040 0.000 2.181 850 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 850 Y C 2.217 178.092 175.900 -0.042 0.000 1.146 850 Y CA 1.706 59.779 58.100 -0.044 0.000 1.164 850 Y CB -0.250 38.180 38.460 -0.051 0.000 0.982 850 Y HN 0.207 nan 8.280 nan 0.000 0.515 851 L N 0.260 121.610 121.223 0.211 0.000 2.093 851 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 851 L C 2.372 179.288 176.870 0.076 0.000 1.085 851 L CA 2.073 56.989 54.840 0.127 0.000 0.755 851 L CB -1.286 40.803 42.059 0.050 0.000 0.904 851 L HN 0.194 nan 8.230 nan 0.000 0.435 852 A N -0.497 122.368 122.820 0.075 0.000 1.933 852 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 852 A C 2.438 180.006 177.584 -0.027 0.000 1.175 852 A CA 1.695 53.787 52.037 0.092 0.000 0.628 852 A CB -1.060 18.020 19.000 0.134 0.000 0.814 852 A HN 0.564 nan 8.150 nan 0.000 0.444 853 A N -0.665 122.123 122.820 -0.053 0.000 1.898 853 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 853 A C 2.216 179.723 177.584 -0.128 0.000 1.181 853 A CA 1.645 53.609 52.037 -0.120 0.000 0.620 853 A CB -0.857 18.037 19.000 -0.176 0.000 0.819 853 A HN 0.354 nan 8.150 nan 0.000 0.442 854 V N 0.232 120.097 119.914 -0.081 0.000 2.343 854 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 854 V C 2.572 178.643 176.094 -0.038 0.000 1.051 854 V CA 1.943 64.237 62.300 -0.010 0.000 1.036 854 V CB -0.711 31.148 31.823 0.061 0.000 0.654 854 V HN 0.568 nan 8.190 nan 0.000 0.451 855 L N -0.269 120.879 121.223 -0.125 0.000 2.046 855 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 855 L C 2.585 179.090 176.870 -0.607 0.000 1.077 855 L CA 2.057 56.763 54.840 -0.224 0.000 0.747 855 L CB -0.585 41.428 42.059 -0.076 0.000 0.896 855 L HN 0.418 nan 8.230 nan 0.000 0.432 856 E N -0.381 119.261 120.200 -0.929 0.000 2.106 856 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 856 E C 2.193 178.541 176.600 -0.420 0.000 0.984 856 E CA 1.151 56.891 56.400 -1.101 0.000 0.806 856 E CB -0.111 29.148 29.700 -0.735 0.000 0.750 856 E HN 0.473 nan 8.360 nan 0.000 0.458 857 Y N 1.054 121.164 120.300 -0.317 0.000 2.200 857 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 857 Y C 1.822 177.637 175.900 -0.143 0.000 1.137 857 Y CA 1.520 59.509 58.100 -0.185 0.000 1.163 857 Y CB -0.209 38.162 38.460 -0.148 0.000 0.988 857 Y HN 0.005 nan 8.280 nan 0.000 0.518 858 L N -0.285 120.760 121.223 -0.297 0.000 2.093 858 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 858 L C 2.738 179.450 176.870 -0.264 0.000 1.085 858 L CA 1.888 56.544 54.840 -0.307 0.000 0.755 858 L CB -1.026 40.979 42.059 -0.090 0.000 0.904 858 L HN 0.386 nan 8.230 nan 0.000 0.435 859 T N -1.273 113.150 114.554 -0.218 0.000 2.904 859 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 859 T C 1.909 176.537 174.700 -0.121 0.000 1.059 859 T CA 1.027 63.060 62.100 -0.111 0.000 1.137 859 T CB -0.016 68.871 68.868 0.030 0.000 0.879 859 T HN 0.306 nan 8.240 nan 0.000 0.467 860 A N 1.241 123.949 122.820 -0.187 0.000 1.902 860 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 860 A C 2.231 179.700 177.584 -0.191 0.000 1.181 860 A CA 2.065 54.011 52.037 -0.151 0.000 0.623 860 A CB -0.961 17.949 19.000 -0.149 0.000 0.818 860 A HN 0.647 nan 8.150 nan 0.000 0.443 861 E N 0.449 120.448 120.200 -0.336 0.000 2.058 861 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 861 E C 1.741 178.245 176.600 -0.159 0.000 0.997 861 E CA 1.756 57.975 56.400 -0.300 0.000 0.801 861 E CB -0.355 29.063 29.700 -0.470 0.000 0.746 861 E HN 0.640 nan 8.360 nan 0.000 0.450 862 I N 0.179 120.670 120.570 -0.132 0.000 2.252 862 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 862 I C 2.296 178.388 176.117 -0.041 0.000 1.102 862 I CA 0.839 62.099 61.300 -0.067 0.000 1.385 862 I CB -0.338 37.637 38.000 -0.042 0.000 1.064 862 I HN 0.175 nan 8.210 nan 0.000 0.414 863 L N 0.476 121.674 121.223 -0.042 0.000 2.093 863 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 863 L C 2.601 179.456 176.870 -0.025 0.000 1.085 863 L CA 1.146 55.975 54.840 -0.018 0.000 0.755 863 L CB -0.540 41.515 42.059 -0.006 0.000 0.904 863 L HN 0.242 nan 8.230 nan 0.000 0.435 864 E N 1.096 121.270 120.200 -0.044 0.000 2.031 864 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 864 E C 2.154 178.734 176.600 -0.033 0.000 0.994 864 E CA 1.523 57.900 56.400 -0.039 0.000 0.800 864 E CB -0.280 29.390 29.700 -0.050 0.000 0.752 864 E HN 0.384 nan 8.360 nan 0.000 0.447 865 L N -0.168 121.034 121.223 -0.034 0.000 2.141 865 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 865 L C 2.514 179.377 176.870 -0.011 0.000 1.094 865 L CA 0.920 55.746 54.840 -0.023 0.000 0.763 865 L CB -0.523 41.523 42.059 -0.022 0.000 0.908 865 L HN 0.232 nan 8.230 nan 0.000 0.437 866 A N 0.434 123.253 122.820 -0.001 0.000 1.872 866 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 866 A C 2.428 180.007 177.584 -0.009 0.000 1.187 866 A CA 1.452 53.507 52.037 0.029 0.000 0.614 866 A CB -1.201 17.827 19.000 0.048 0.000 0.826 866 A HN 0.395 nan 8.150 nan 0.000 0.442 867 G N 0.259 109.046 108.800 -0.022 0.000 2.440 867 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 867 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 867 G C 1.378 176.231 174.900 -0.079 0.000 1.154 867 G CA 1.226 46.297 45.100 -0.048 0.000 0.767 867 G HN 0.524 nan 8.290 nan 0.000 0.552 868 N N 1.280 119.945 118.700 -0.059 0.000 2.120 868 N HA -0.052 4.688 4.740 -0.000 0.000 0.188 868 N C 2.471 177.927 175.510 -0.090 0.000 1.024 868 N CA 1.296 54.309 53.050 -0.061 0.000 0.852 868 N CB -0.618 37.846 38.487 -0.038 0.000 1.003 868 N HN 0.319 nan 8.380 nan 0.000 0.424 869 A N 0.947 123.715 122.820 -0.086 0.000 1.902 869 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 869 A C 2.360 179.752 177.584 -0.320 0.000 1.181 869 A CA 1.936 53.914 52.037 -0.098 0.000 0.623 869 A CB -0.868 18.142 19.000 0.017 0.000 0.818 869 A HN 0.316 nan 8.150 nan 0.000 0.443 870 A N -0.098 122.392 122.820 -0.551 0.000 1.883 870 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 870 A C 2.261 179.626 177.584 -0.365 0.000 1.186 870 A CA 1.900 53.402 52.037 -0.892 0.000 0.624 870 A CB -0.554 18.118 19.000 -0.547 0.000 0.822 870 A HN 0.580 nan 8.150 nan 0.000 0.444 871 R N -0.404 119.973 120.500 -0.205 0.000 2.105 871 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 871 R C 1.281 177.526 176.300 -0.091 0.000 1.135 871 R CA 1.867 57.898 56.100 -0.114 0.000 0.967 871 R CB -0.400 29.855 30.300 -0.076 0.000 0.861 871 R HN 0.444 nan 8.270 nan 0.000 0.442 872 D N 0.325 120.669 120.400 -0.093 0.000 2.178 872 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 872 D C 0.700 176.977 176.300 -0.040 0.000 0.980 872 D CA 1.075 55.043 54.000 -0.053 0.000 0.842 872 D CB -0.241 40.535 40.800 -0.039 0.000 0.948 872 D HN 0.423 nan 8.370 nan 0.000 0.472 873 N N 0.783 119.449 118.700 -0.057 0.000 2.276 873 N HA 0.020 4.760 4.740 -0.000 0.000 0.212 873 N C -0.393 175.113 175.510 -0.007 0.000 1.127 873 N CA -0.002 53.046 53.050 -0.004 0.000 0.834 873 N CB 0.583 39.113 38.487 0.072 0.000 1.014 873 N HN 0.128 nan 8.380 nan 0.000 0.491 874 K N 0.362 120.742 120.400 -0.033 0.000 3.150 874 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 874 K C -0.746 175.844 176.600 -0.017 0.000 1.028 874 K CA 0.735 57.008 56.287 -0.023 0.000 0.753 874 K CB -0.851 31.645 32.500 -0.006 0.000 1.288 874 K HN 0.069 nan 8.250 nan 0.000 0.473 875 K N -0.643 119.730 120.400 -0.045 0.000 2.375 875 K HA 0.371 4.691 4.320 -0.000 0.000 0.249 875 K C 0.798 177.376 176.600 -0.037 0.000 0.942 875 K CA -0.705 55.571 56.287 -0.018 0.000 0.806 875 K CB 1.728 34.240 32.500 0.020 0.000 1.227 875 K HN -0.026 nan 8.250 nan 0.000 0.430 876 T N 0.395 114.948 114.554 -0.003 0.000 3.037 876 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 876 T C 0.093 174.799 174.700 0.011 0.000 1.073 876 T CA 0.430 62.527 62.100 -0.004 0.000 1.091 876 T CB 0.134 69.004 68.868 0.003 0.000 0.935 876 T HN 0.215 nan 8.240 nan 0.000 0.488 877 R N 1.390 121.916 120.500 0.043 0.000 2.338 877 R HA 0.474 4.814 4.340 -0.000 0.000 0.317 877 R C -0.941 175.448 176.300 0.148 0.000 0.968 877 R CA -0.519 55.622 56.100 0.069 0.000 0.849 877 R CB 0.554 30.889 30.300 0.059 0.000 1.128 877 R HN 0.224 nan 8.270 nan 0.000 0.448 878 I N 6.894 127.547 120.570 0.139 0.000 2.533 878 I HA 0.088 4.257 4.170 -0.000 0.000 0.284 878 I C 0.708 176.930 176.117 0.175 0.000 1.109 878 I CA 0.178 61.637 61.300 0.266 0.000 1.412 878 I CB 0.534 38.617 38.000 0.139 0.000 1.396 878 I HN 0.548 nan 8.210 nan 0.000 0.543 879 I N 4.171 124.801 120.570 0.100 0.000 3.237 879 I HA 0.505 4.675 4.170 -0.000 0.000 0.308 879 I C -2.231 173.800 176.117 -0.143 0.000 1.093 879 I CA -2.367 58.873 61.300 -0.099 0.000 1.001 879 I CB 1.041 38.924 38.000 -0.196 0.000 1.245 879 I HN 0.218 nan 8.210 nan 0.000 0.485 880 P HA -0.175 nan 4.420 nan 0.000 0.216 880 P C 1.506 178.744 177.300 -0.104 0.000 1.150 880 P CA 1.622 64.675 63.100 -0.079 0.000 0.843 880 P CB -0.050 31.616 31.700 -0.057 0.000 0.787 881 R N -0.473 119.915 120.500 -0.187 0.000 2.105 881 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 881 R C 2.015 178.248 176.300 -0.112 0.000 1.135 881 R CA 1.829 57.829 56.100 -0.168 0.000 0.967 881 R CB -1.218 28.961 30.300 -0.201 0.000 0.861 881 R HN 0.324 nan 8.270 nan 0.000 0.442 882 H N -0.307 118.762 119.070 -0.002 0.000 2.423 882 H HA -0.007 4.549 4.556 -0.000 0.000 0.297 882 H C 1.924 177.249 175.328 -0.005 0.000 1.075 882 H CA 1.365 57.411 56.048 -0.003 0.000 1.342 882 H CB 0.027 29.787 29.762 -0.004 0.000 1.395 882 H HN 0.149 nan 8.280 nan 0.000 0.530 883 L N 0.349 121.616 121.223 0.073 0.000 2.093 883 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 883 L C 2.602 179.487 176.870 0.024 0.000 1.085 883 L CA 1.116 55.981 54.840 0.041 0.000 0.755 883 L CB -0.251 41.821 42.059 0.020 0.000 0.904 883 L HN 0.272 nan 8.230 nan 0.000 0.435 884 Q N 0.716 120.524 119.800 0.013 0.000 2.083 884 Q HA -0.138 4.202 4.340 -0.000 0.000 0.198 884 Q C 2.162 178.172 176.000 0.017 0.000 0.969 884 Q CA 1.521 57.329 55.803 0.007 0.000 0.838 884 Q CB -0.215 28.520 28.738 -0.005 0.000 0.900 884 Q HN 0.442 nan 8.270 nan 0.000 0.436 885 L N -0.063 121.179 121.223 0.031 0.000 2.083 885 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 885 L C 2.446 179.334 176.870 0.029 0.000 1.083 885 L CA 1.023 55.885 54.840 0.037 0.000 0.752 885 L CB -0.740 41.357 42.059 0.063 0.000 0.899 885 L HN 0.353 nan 8.230 nan 0.000 0.433 886 A N -0.399 122.441 122.820 0.033 0.000 1.898 886 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 886 A C 2.322 179.910 177.584 0.007 0.000 1.181 886 A CA 1.634 53.682 52.037 0.018 0.000 0.620 886 A CB -0.728 18.283 19.000 0.018 0.000 0.819 886 A HN 0.176 nan 8.150 nan 0.000 0.442 887 V N 0.241 120.160 119.914 0.008 0.000 2.358 887 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 887 V C 2.585 178.682 176.094 0.005 0.000 1.047 887 V CA 1.836 64.138 62.300 0.003 0.000 1.035 887 V CB -0.741 31.085 31.823 0.004 0.000 0.658 887 V HN 0.436 nan 8.190 nan 0.000 0.452 888 R N 0.377 120.881 120.500 0.007 0.000 2.193 888 R HA 0.046 4.386 4.340 -0.000 0.000 0.213 888 R C 1.629 177.933 176.300 0.007 0.000 1.055 888 R CA 0.521 56.626 56.100 0.007 0.000 0.995 888 R CB -0.910 29.394 30.300 0.007 0.000 0.893 888 R HN 0.477 nan 8.270 nan 0.000 0.459 889 N N 0.969 119.673 118.700 0.007 0.000 2.353 889 N HA -0.059 4.681 4.740 -0.000 0.000 0.185 889 N C -0.586 174.926 175.510 0.004 0.000 1.098 889 N CA 0.310 53.364 53.050 0.006 0.000 0.872 889 N CB 0.264 38.755 38.487 0.008 0.000 0.970 889 N HN 0.225 nan 8.380 nan 0.000 0.467 890 D N 0.186 120.588 120.400 0.003 0.000 2.381 890 D HA 0.076 4.716 4.640 -0.000 0.000 0.235 890 D C 1.021 177.323 176.300 0.004 0.000 1.068 890 D CA -0.376 53.625 54.000 0.002 0.000 0.832 890 D CB 1.548 42.347 40.800 -0.002 0.000 1.101 890 D HN -0.037 nan 8.370 nan 0.000 0.515 891 E N 2.683 122.887 120.200 0.006 0.000 2.097 891 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 891 E C 0.905 177.511 176.600 0.009 0.000 1.000 891 E CA 1.503 57.907 56.400 0.007 0.000 0.804 891 E CB 0.302 30.006 29.700 0.008 0.000 0.740 891 E HN 0.644 nan 8.360 nan 0.000 0.454 892 E N -0.047 120.160 120.200 0.011 0.000 2.112 892 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 892 E C 2.324 178.931 176.600 0.013 0.000 0.979 892 E CA 0.610 57.019 56.400 0.015 0.000 0.814 892 E CB 0.030 29.744 29.700 0.024 0.000 0.762 892 E HN 0.339 nan 8.360 nan 0.000 0.460 893 L N 1.243 122.470 121.223 0.007 0.000 2.109 893 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 893 L C 2.374 179.247 176.870 0.005 0.000 1.086 893 L CA 0.800 55.642 54.840 0.002 0.000 0.760 893 L CB -0.342 41.712 42.059 -0.008 0.000 0.910 893 L HN 0.145 nan 8.230 nan 0.000 0.437 894 N N 0.653 119.356 118.700 0.005 0.000 2.149 894 N HA -0.262 4.478 4.740 -0.000 0.000 0.188 894 N C 1.784 177.298 175.510 0.007 0.000 1.019 894 N CA 1.577 54.631 53.050 0.006 0.000 0.857 894 N CB 0.024 38.514 38.487 0.006 0.000 0.997 894 N HN 0.156 nan 8.380 nan 0.000 0.426 895 K N -0.483 119.923 120.400 0.008 0.000 2.031 895 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 895 K C 1.923 178.529 176.600 0.011 0.000 1.049 895 K CA 0.845 57.138 56.287 0.009 0.000 0.939 895 K CB -0.309 32.197 32.500 0.010 0.000 0.717 895 K HN 0.196 nan 8.250 nan 0.000 0.438 896 L N 1.192 122.422 121.223 0.012 0.000 2.079 896 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 896 L C 1.188 178.065 176.870 0.012 0.000 1.081 896 L CA 1.725 56.574 54.840 0.014 0.000 0.752 896 L CB -0.087 41.981 42.059 0.016 0.000 0.896 896 L HN 0.194 nan 8.230 nan 0.000 0.433 897 L N -0.602 120.626 121.223 0.010 0.000 2.848 897 L HA 0.263 4.603 4.340 -0.000 0.000 0.240 897 L C 1.952 178.827 176.870 0.008 0.000 1.232 897 L CA 0.279 55.124 54.840 0.009 0.000 1.031 897 L CB -0.651 41.413 42.059 0.008 0.000 1.338 897 L HN 0.300 nan 8.230 nan 0.000 0.509 898 G N 0.463 109.268 108.800 0.008 0.000 2.479 898 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 898 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 898 G C 1.389 176.293 174.900 0.007 0.000 1.115 898 G CA 0.301 45.406 45.100 0.007 0.000 0.757 898 G HN 0.259 nan 8.290 nan 0.000 0.560 899 R N -0.120 120.385 120.500 0.008 0.000 2.652 899 R HA 0.327 4.667 4.340 -0.000 0.000 0.372 899 R C -0.813 175.493 176.300 0.009 0.000 1.104 899 R CA -0.108 55.997 56.100 0.008 0.000 1.072 899 R CB 0.682 30.988 30.300 0.009 0.000 1.367 899 R HN 0.185 nan 8.270 nan 0.000 0.577 900 V N 1.059 120.978 119.914 0.008 0.000 2.513 900 V HA 0.375 4.495 4.120 -0.000 0.000 0.299 900 V C 0.089 176.187 176.094 0.006 0.000 1.035 900 V CA -0.396 61.909 62.300 0.009 0.000 0.889 900 V CB 2.336 34.165 31.823 0.010 0.000 0.988 900 V HN 0.099 nan 8.190 nan 0.000 0.440 901 T N 5.866 120.423 114.554 0.006 0.000 2.779 901 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 901 T C -0.257 174.445 174.700 0.002 0.000 0.987 901 T CA -0.130 61.972 62.100 0.003 0.000 0.966 901 T CB 0.923 69.792 68.868 0.003 0.000 0.933 901 T HN 0.374 nan 8.240 nan 0.000 0.442 902 I N 3.174 123.744 120.570 -0.000 0.000 2.306 902 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 902 I C 0.931 177.044 176.117 -0.007 0.000 1.036 902 I CA -0.818 60.480 61.300 -0.002 0.000 1.221 902 I CB 0.845 38.843 38.000 -0.003 0.000 1.385 902 I HN 0.692 nan 8.210 nan 0.000 0.472 903 A N 6.081 128.897 122.820 -0.006 0.000 2.561 903 A HA 0.058 4.378 4.320 -0.000 0.000 0.234 903 A C 0.955 178.529 177.584 -0.017 0.000 1.055 903 A CA 0.160 52.192 52.037 -0.009 0.000 0.756 903 A CB 0.152 19.147 19.000 -0.007 0.000 0.986 903 A HN 0.832 nan 8.150 nan 0.000 0.505 904 Q N -0.174 119.614 119.800 -0.019 0.000 2.481 904 Q HA -0.211 4.129 4.340 -0.000 0.000 0.258 904 Q C 1.027 177.005 176.000 -0.037 0.000 0.961 904 Q CA 1.396 57.183 55.803 -0.028 0.000 1.121 904 Q CB -2.108 26.611 28.738 -0.032 0.000 1.503 904 Q HN 1.275 nan 8.270 nan 0.000 0.544 905 G N -0.723 108.061 108.800 -0.028 0.000 2.744 905 G HA2 0.350 4.310 3.960 -0.000 0.000 0.211 905 G HA3 0.350 4.310 3.960 -0.000 0.000 0.211 905 G C 0.924 175.810 174.900 -0.024 0.000 1.146 905 G CA 1.013 46.095 45.100 -0.029 0.000 0.787 905 G HN 0.868 nan 8.290 nan 0.000 0.534 906 G N -0.790 107.999 108.800 -0.018 0.000 2.601 906 G HA2 0.068 4.028 3.960 -0.000 0.000 0.261 906 G HA3 0.068 4.028 3.960 -0.000 0.000 0.261 906 G C 0.119 175.015 174.900 -0.007 0.000 1.289 906 G CA 0.889 45.982 45.100 -0.013 0.000 0.920 906 G HN 1.526 nan 8.290 nan 0.000 0.571 907 V N -2.938 116.973 119.914 -0.004 0.000 3.158 907 V HA 0.831 4.951 4.120 -0.000 0.000 0.311 907 V C 0.693 176.789 176.094 0.002 0.000 1.181 907 V CA -1.321 60.979 62.300 -0.000 0.000 1.054 907 V CB 1.676 33.499 31.823 0.000 0.000 1.085 907 V HN 1.069 nan 8.190 nan 0.000 0.446 908 L N 1.509 122.735 121.223 0.004 0.000 2.397 908 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 908 L C -2.105 174.769 176.870 0.006 0.000 1.148 908 L CA -1.259 53.585 54.840 0.007 0.000 0.825 908 L CB 0.484 42.547 42.059 0.007 0.000 1.117 908 L HN 0.507 nan 8.230 nan 0.000 0.456 909 P HA 0.099 nan 4.420 nan 0.000 0.267 909 P C -0.928 176.375 177.300 0.005 0.000 1.205 909 P CA 0.209 63.313 63.100 0.006 0.000 0.765 909 P CB 0.404 32.108 31.700 0.007 0.000 0.828 910 N N 3.174 121.876 118.700 0.004 0.000 2.839 910 N HA 0.240 4.980 4.740 -0.000 0.000 0.258 910 N C -1.893 173.619 175.510 0.003 0.000 1.150 910 N CA -0.251 52.801 53.050 0.004 0.000 0.957 910 N CB 0.571 39.060 38.487 0.004 0.000 1.560 910 N HN 0.127 nan 8.380 nan 0.000 0.588 911 I N 2.313 122.885 120.570 0.003 0.000 2.406 911 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 911 I C 0.092 176.210 176.117 0.002 0.000 0.999 911 I CA -0.934 60.368 61.300 0.002 0.000 1.124 911 I CB 1.773 39.775 38.000 0.002 0.000 1.289 911 I HN 0.288 nan 8.210 nan 0.000 0.441 912 Q N 3.697 123.498 119.800 0.002 0.000 2.300 912 Q HA 0.085 4.425 4.340 -0.000 0.000 0.280 912 Q C 1.171 177.172 176.000 0.002 0.000 1.033 912 Q CA 0.198 56.003 55.803 0.002 0.000 0.903 912 Q CB 0.923 29.662 28.738 0.002 0.000 1.195 912 Q HN 0.689 nan 8.270 nan 0.000 0.386 913 S N 1.759 117.460 115.700 0.002 0.000 2.374 913 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 913 S C 1.838 176.439 174.600 0.001 0.000 1.037 913 S CA 1.653 59.853 58.200 0.002 0.000 1.024 913 S CB -0.405 62.796 63.200 0.002 0.000 0.861 913 S HN 0.692 nan 8.310 nan 0.000 0.456 914 V N 0.457 120.372 119.914 0.001 0.000 2.867 914 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 914 V C 1.615 177.709 176.094 0.001 0.000 1.099 914 V CA 1.443 63.743 62.300 0.001 0.000 1.122 914 V CB -1.036 30.787 31.823 0.001 0.000 0.708 914 V HN 0.482 nan 8.190 nan 0.000 0.490 915 L N -0.366 120.858 121.223 0.001 0.000 2.418 915 L HA 0.245 4.585 4.340 -0.000 0.000 0.218 915 L C 1.159 178.030 176.870 0.001 0.000 1.125 915 L CA 0.215 55.056 54.840 0.001 0.000 0.835 915 L CB -0.326 41.734 42.059 0.001 0.000 0.953 915 L HN 0.288 nan 8.230 nan 0.000 0.454 916 L N 0.645 121.868 121.223 0.001 0.000 2.439 916 L HA 0.181 4.521 4.340 -0.000 0.000 0.269 916 L C -1.713 175.157 176.870 0.001 0.000 1.179 916 L CA -1.913 52.928 54.840 0.001 0.000 0.828 916 L CB -0.378 41.682 42.059 0.001 0.000 1.106 916 L HN -0.146 nan 8.230 nan 0.000 0.467 917 P HA -0.037 nan 4.420 nan 0.000 0.264 917 P C -0.625 176.676 177.300 0.001 0.000 1.179 917 P CA -0.088 63.013 63.100 0.001 0.000 0.763 917 P CB 0.331 32.032 31.700 0.001 0.000 0.806 918 K N 3.130 123.531 120.400 0.001 0.000 2.518 918 K HA 0.162 4.482 4.320 -0.000 0.000 0.276 918 K C -0.226 176.374 176.600 0.001 0.000 0.974 918 K CA 0.854 57.142 56.287 0.001 0.000 0.986 918 K CB 0.082 32.582 32.500 0.001 0.000 0.901 918 K HN 0.268 nan 8.250 nan 0.000 0.497 919 K N 1.497 121.898 120.400 0.001 0.000 2.954 919 K HA -0.093 4.227 4.320 -0.000 0.000 0.971 919 K C -0.937 175.663 176.600 0.001 0.000 1.507 919 K CA 0.856 57.144 56.287 0.001 0.000 1.220 919 K CB -1.760 30.741 32.500 0.001 0.000 3.366 919 K HN 1.155 nan 8.250 nan 0.000 0.111 920 T N 0.000 114.554 114.554 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