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 1m18_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 0.012 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 1.412 121.820 120.400 0.013 0.000 2.258 815 K HA 0.485 4.805 4.320 0.000 0.000 0.264 815 K C 0.867 177.478 176.600 0.019 0.000 1.007 815 K CA 0.218 56.514 56.287 0.015 0.000 0.941 815 K CB 0.693 33.202 32.500 0.015 0.000 0.966 815 K HN 0.798 nan 8.250 nan 0.000 0.480 816 T N -0.816 113.750 114.554 0.021 0.000 2.898 816 T HA 0.118 4.468 4.350 0.000 0.000 0.301 816 T C 1.104 175.823 174.700 0.031 0.000 1.049 816 T CA -0.607 61.509 62.100 0.026 0.000 1.095 816 T CB 0.973 69.856 68.868 0.026 0.000 0.976 816 T HN 0.479 nan 8.240 nan 0.000 0.539 817 R N 1.286 121.809 120.500 0.039 0.000 2.152 817 R HA -0.065 4.275 4.340 0.000 0.000 0.232 817 R C 2.651 178.978 176.300 0.045 0.000 1.117 817 R CA 1.233 57.360 56.100 0.046 0.000 0.981 817 R CB -0.506 29.831 30.300 0.062 0.000 0.870 817 R HN 0.676 nan 8.270 nan 0.000 0.451 818 S N 0.682 116.411 115.700 0.047 0.000 2.355 818 S HA -0.125 4.345 4.470 0.000 0.000 0.222 818 S C 2.134 176.758 174.600 0.040 0.000 1.031 818 S CA 1.644 59.875 58.200 0.052 0.000 0.993 818 S CB -0.117 63.119 63.200 0.060 0.000 0.859 818 S HN 0.493 nan 8.310 nan 0.000 0.453 819 S N 2.091 117.811 115.700 0.033 0.000 2.383 819 S HA -0.036 4.435 4.470 0.000 0.000 0.227 819 S C 1.766 176.378 174.600 0.021 0.000 1.026 819 S CA 0.628 58.843 58.200 0.025 0.000 0.981 819 S CB -0.374 62.839 63.200 0.021 0.000 0.818 819 S HN 0.375 nan 8.310 nan 0.000 0.472 820 R N 1.260 121.774 120.500 0.022 0.000 2.120 820 R HA 0.109 4.449 4.340 0.000 0.000 0.234 820 R C 2.444 178.753 176.300 0.015 0.000 1.123 820 R CA 1.257 57.367 56.100 0.018 0.000 0.975 820 R CB -0.524 29.789 30.300 0.021 0.000 0.866 820 R HN 0.603 nan 8.270 nan 0.000 0.446 821 A N -0.179 122.652 122.820 0.018 0.000 2.178 821 A HA 0.214 4.534 4.320 0.000 0.000 0.211 821 A C 1.269 178.855 177.584 0.003 0.000 1.157 821 A CA 0.685 52.728 52.037 0.010 0.000 0.780 821 A CB 0.122 19.133 19.000 0.018 0.000 0.828 821 A HN 0.403 nan 8.150 nan 0.000 0.476 822 G N -0.724 108.083 108.800 0.011 0.000 2.212 822 G HA2 -0.177 3.783 3.960 0.000 0.000 0.255 822 G HA3 -0.177 3.783 3.960 0.000 0.000 0.255 822 G C -0.211 174.698 174.900 0.015 0.000 1.062 822 G CA 0.464 45.569 45.100 0.009 0.000 0.815 822 G HN 0.496 nan 8.290 nan 0.000 0.497 823 L N -1.235 120.009 121.223 0.034 0.000 2.354 823 L HA 0.523 4.863 4.340 0.000 0.000 0.264 823 L C 1.065 177.991 176.870 0.094 0.000 1.008 823 L CA -1.308 53.567 54.840 0.059 0.000 0.819 823 L CB 1.637 43.737 42.059 0.068 0.000 1.339 823 L HN -0.036 nan 8.230 nan 0.000 0.420 824 Q N 0.577 120.464 119.800 0.144 0.000 2.259 824 Q HA 0.193 4.533 4.340 0.000 0.000 0.201 824 Q C 0.014 176.164 176.000 0.250 0.000 0.938 824 Q CA 0.726 56.636 55.803 0.177 0.000 0.872 824 Q CB 0.190 29.050 28.738 0.204 0.000 0.971 824 Q HN 0.342 nan 8.270 nan 0.000 0.494 825 F N 3.328 123.288 119.950 0.016 0.000 2.506 825 F HA 0.122 4.649 4.527 0.000 0.000 0.351 825 F C -1.603 174.210 175.800 0.023 0.000 1.136 825 F CA -2.512 55.499 58.000 0.020 0.000 1.298 825 F CB 0.098 39.111 39.000 0.022 0.000 1.145 825 F HN -0.067 nan 8.300 nan 0.000 0.593 826 P HA 0.044 nan 4.420 nan 0.000 0.274 826 P C 0.598 177.953 177.300 0.092 0.000 1.291 826 P CA 0.206 63.335 63.100 0.048 0.000 0.815 826 P CB 0.844 32.532 31.700 -0.018 0.000 0.897 827 V N 4.506 124.478 119.914 0.096 0.000 2.307 827 V HA -0.160 3.960 4.120 0.000 0.000 0.245 827 V C 2.765 178.933 176.094 0.124 0.000 1.045 827 V CA 2.670 65.032 62.300 0.104 0.000 1.024 827 V CB -1.542 30.333 31.823 0.088 0.000 0.651 827 V HN 0.601 nan 8.190 nan 0.000 0.449 828 G N -0.146 108.721 108.800 0.111 0.000 2.418 828 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 828 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 828 G C 1.682 176.649 174.900 0.113 0.000 1.158 828 G CA 1.087 46.260 45.100 0.122 0.000 0.771 828 G HN 0.449 nan 8.290 nan 0.000 0.545 829 R N -0.104 120.443 120.500 0.077 0.000 2.083 829 R HA -0.040 4.300 4.340 0.000 0.000 0.237 829 R C 2.600 178.957 176.300 0.095 0.000 1.137 829 R CA 1.616 57.752 56.100 0.061 0.000 0.951 829 R CB -0.663 29.654 30.300 0.029 0.000 0.851 829 R HN 0.199 nan 8.270 nan 0.000 0.434 830 V N 0.612 120.593 119.914 0.112 0.000 2.407 830 V HA -0.258 3.862 4.120 0.000 0.000 0.248 830 V C 2.329 178.520 176.094 0.163 0.000 1.055 830 V CA 2.119 64.493 62.300 0.124 0.000 1.049 830 V CB -0.805 31.089 31.823 0.119 0.000 0.662 830 V HN 0.504 nan 8.190 nan 0.000 0.455 831 H N 1.003 120.108 119.070 0.059 0.000 2.293 831 H HA -0.165 4.391 4.556 0.000 0.000 0.300 831 H C 2.487 177.851 175.328 0.060 0.000 1.082 831 H CA 2.411 58.493 56.048 0.056 0.000 1.308 831 H CB -0.232 29.558 29.762 0.046 0.000 1.375 831 H HN 0.313 nan 8.280 nan 0.000 0.495 832 R N 0.286 120.895 120.500 0.182 0.000 2.081 832 R HA -0.092 4.248 4.340 0.000 0.000 0.235 832 R C 2.580 178.947 176.300 0.112 0.000 1.131 832 R CA 1.447 57.592 56.100 0.076 0.000 0.960 832 R CB -0.345 29.971 30.300 0.027 0.000 0.856 832 R HN 0.345 nan 8.270 nan 0.000 0.436 833 L N 0.720 122.022 121.223 0.131 0.000 2.141 833 L HA -0.158 4.182 4.340 0.000 0.000 0.209 833 L C 2.445 179.451 176.870 0.226 0.000 1.094 833 L CA 0.912 55.839 54.840 0.146 0.000 0.763 833 L CB -0.252 41.886 42.059 0.132 0.000 0.908 833 L HN 0.275 nan 8.230 nan 0.000 0.437 834 L N -0.877 120.489 121.223 0.237 0.000 2.141 834 L HA -0.164 4.176 4.340 0.000 0.000 0.209 834 L C 2.811 179.868 176.870 0.312 0.000 1.094 834 L CA 1.046 56.074 54.840 0.314 0.000 0.763 834 L CB -0.358 41.811 42.059 0.183 0.000 0.908 834 L HN 0.216 nan 8.230 nan 0.000 0.437 835 R N 0.661 121.288 120.500 0.213 0.000 2.062 835 R HA -0.171 4.169 4.340 0.000 0.000 0.231 835 R C 2.249 178.586 176.300 0.061 0.000 1.136 835 R CA 1.608 57.788 56.100 0.132 0.000 0.948 835 R CB -0.315 30.037 30.300 0.087 0.000 0.845 835 R HN 0.330 nan 8.270 nan 0.000 0.430 836 K N 0.383 120.812 120.400 0.048 0.000 2.442 836 K HA -0.037 4.283 4.320 0.000 0.000 0.198 836 K C 1.533 178.090 176.600 -0.072 0.000 1.042 836 K CA 1.563 57.848 56.287 -0.003 0.000 0.958 836 K CB 0.055 32.562 32.500 0.010 0.000 0.766 836 K HN 0.179 nan 8.250 nan 0.000 0.474 837 G N 0.817 109.541 108.800 -0.127 0.000 2.985 837 G HA2 -0.083 3.877 3.960 0.000 0.000 0.209 837 G HA3 -0.083 3.877 3.960 0.000 0.000 0.209 837 G C -0.459 173.992 174.900 -0.749 0.000 1.165 837 G CA -0.212 44.600 45.100 -0.480 0.000 0.776 837 G HN 0.518 nan 8.290 nan 0.000 0.541 838 N N -1.386 117.082 118.700 -0.387 0.000 2.727 838 N HA -0.203 4.537 4.740 0.000 0.000 0.251 838 N C 0.206 175.536 175.510 -0.300 0.000 1.040 838 N CA 0.468 53.358 53.050 -0.267 0.000 0.712 838 N CB -1.244 37.117 38.487 -0.211 0.000 0.912 838 N HN 0.477 nan 8.380 nan 0.000 0.545 839 Y N -1.070 119.240 120.300 0.016 0.000 2.436 839 Y HA 0.517 5.068 4.550 0.000 0.000 0.288 839 Y C 1.384 177.289 175.900 0.008 0.000 1.112 839 Y CA 0.841 58.948 58.100 0.011 0.000 1.220 839 Y CB 0.493 38.960 38.460 0.013 0.000 1.073 839 Y HN 0.372 nan 8.280 nan 0.000 0.552 840 A N -0.971 121.928 122.820 0.133 0.000 2.566 840 A HA 0.426 4.746 4.320 0.000 0.000 0.290 840 A C 0.364 177.982 177.584 0.056 0.000 1.071 840 A CA -0.591 51.494 52.037 0.080 0.000 0.658 840 A CB 0.554 19.602 19.000 0.080 0.000 1.285 840 A HN -0.087 nan 8.150 nan 0.000 0.427 841 E N 0.033 120.256 120.200 0.039 0.000 2.106 841 E HA -0.059 4.291 4.350 0.000 0.000 0.192 841 E C 0.307 176.932 176.600 0.042 0.000 0.984 841 E CA 1.182 57.601 56.400 0.031 0.000 0.806 841 E CB 0.052 29.765 29.700 0.022 0.000 0.750 841 E HN 0.502 nan 8.360 nan 0.000 0.458 842 R N -0.919 119.610 120.500 0.048 0.000 2.854 842 R HA 0.547 4.887 4.340 0.000 0.000 0.271 842 R C -1.007 175.334 176.300 0.069 0.000 0.994 842 R CA -0.654 55.480 56.100 0.057 0.000 0.945 842 R CB 2.493 32.819 30.300 0.043 0.000 1.194 842 R HN -0.236 nan 8.270 nan 0.000 0.476 843 V N 1.526 121.494 119.914 0.090 0.000 2.409 843 V HA 0.417 4.537 4.120 0.000 0.000 0.290 843 V C 0.414 176.528 176.094 0.034 0.000 1.017 843 V CA -0.880 61.464 62.300 0.072 0.000 0.841 843 V CB 1.620 33.522 31.823 0.131 0.000 1.003 843 V HN 0.956 nan 8.190 nan 0.000 0.426 844 G N 2.947 111.739 108.800 -0.012 0.000 2.614 844 G HA2 0.375 4.335 3.960 0.000 0.000 0.239 844 G HA3 0.375 4.335 3.960 0.000 0.000 0.239 844 G C 1.085 175.934 174.900 -0.085 0.000 1.240 844 G CA 0.258 45.343 45.100 -0.024 0.000 0.842 844 G HN 1.042 nan 8.290 nan 0.000 0.584 845 A N 0.768 123.560 122.820 -0.047 0.000 2.067 845 A HA 0.131 4.451 4.320 0.000 0.000 0.219 845 A C 2.476 180.012 177.584 -0.080 0.000 1.158 845 A CA 1.935 53.930 52.037 -0.071 0.000 0.661 845 A CB -0.434 18.576 19.000 0.016 0.000 0.801 845 A HN 0.985 nan 8.150 nan 0.000 0.452 846 G N -0.744 108.030 108.800 -0.043 0.000 2.511 846 G HA2 0.156 4.116 3.960 0.000 0.000 0.217 846 G HA3 0.156 4.116 3.960 0.000 0.000 0.217 846 G C 1.612 176.509 174.900 -0.004 0.000 1.133 846 G CA 1.085 46.181 45.100 -0.005 0.000 0.792 846 G HN 0.664 nan 8.290 nan 0.000 0.539 847 A N 2.204 124.984 122.820 -0.067 0.000 1.849 847 A HA -0.037 4.284 4.320 0.000 0.000 0.217 847 A C 0.997 178.555 177.584 -0.044 0.000 1.202 847 A CA 2.077 54.069 52.037 -0.075 0.000 0.629 847 A CB -1.297 17.639 19.000 -0.108 0.000 0.834 847 A HN 0.387 nan 8.150 nan 0.000 0.447 848 P HA -0.096 nan 4.420 nan 0.000 0.218 848 P C 1.625 178.941 177.300 0.027 0.000 1.148 848 P CA 1.532 64.602 63.100 -0.049 0.000 0.822 848 P CB -0.246 31.380 31.700 -0.123 0.000 0.784 849 V N -0.720 119.209 119.914 0.025 0.000 2.270 849 V HA -0.250 3.870 4.120 0.000 0.000 0.245 849 V C 2.634 178.777 176.094 0.082 0.000 1.043 849 V CA 1.808 64.138 62.300 0.050 0.000 1.014 849 V CB -1.541 30.304 31.823 0.037 0.000 0.645 849 V HN -0.042 nan 8.190 nan 0.000 0.447 850 Y N 0.147 120.428 120.300 -0.032 0.000 2.145 850 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 850 Y C 2.252 178.135 175.900 -0.028 0.000 1.145 850 Y CA 1.858 59.938 58.100 -0.033 0.000 1.148 850 Y CB -0.372 38.064 38.460 -0.041 0.000 0.981 850 Y HN 0.191 nan 8.280 nan 0.000 0.507 851 L N 0.275 121.637 121.223 0.232 0.000 2.046 851 L HA -0.105 4.235 4.340 0.000 0.000 0.208 851 L C 2.408 179.337 176.870 0.098 0.000 1.077 851 L CA 2.143 57.067 54.840 0.141 0.000 0.747 851 L CB -1.273 40.821 42.059 0.059 0.000 0.896 851 L HN 0.222 nan 8.230 nan 0.000 0.432 852 A N -0.661 122.217 122.820 0.098 0.000 1.933 852 A HA -0.096 4.225 4.320 0.000 0.000 0.218 852 A C 2.429 180.022 177.584 0.015 0.000 1.175 852 A CA 1.730 53.839 52.037 0.120 0.000 0.628 852 A CB -1.049 18.042 19.000 0.151 0.000 0.814 852 A HN 0.570 nan 8.150 nan 0.000 0.444 853 A N -0.620 122.190 122.820 -0.017 0.000 1.898 853 A HA 0.049 4.369 4.320 0.000 0.000 0.216 853 A C 2.207 179.737 177.584 -0.090 0.000 1.181 853 A CA 1.633 53.617 52.037 -0.089 0.000 0.620 853 A CB -0.857 18.053 19.000 -0.150 0.000 0.819 853 A HN 0.366 nan 8.150 nan 0.000 0.442 854 V N 0.312 120.205 119.914 -0.035 0.000 2.343 854 V HA -0.256 3.864 4.120 0.000 0.000 0.247 854 V C 2.565 178.653 176.094 -0.010 0.000 1.051 854 V CA 1.896 64.218 62.300 0.036 0.000 1.036 854 V CB -0.800 31.087 31.823 0.105 0.000 0.654 854 V HN 0.560 nan 8.190 nan 0.000 0.451 855 L N -0.170 120.999 121.223 -0.091 0.000 2.046 855 L HA -0.226 4.114 4.340 0.000 0.000 0.208 855 L C 2.612 179.151 176.870 -0.552 0.000 1.077 855 L CA 2.144 56.867 54.840 -0.195 0.000 0.747 855 L CB -0.569 41.462 42.059 -0.047 0.000 0.896 855 L HN 0.434 nan 8.230 nan 0.000 0.432 856 E N -0.528 119.177 120.200 -0.825 0.000 2.150 856 E HA -0.267 4.083 4.350 0.000 0.000 0.193 856 E C 2.179 178.536 176.600 -0.404 0.000 0.985 856 E CA 1.013 56.802 56.400 -1.019 0.000 0.814 856 E CB -0.085 29.182 29.700 -0.722 0.000 0.752 856 E HN 0.463 nan 8.360 nan 0.000 0.466 857 Y N 1.166 121.284 120.300 -0.303 0.000 2.163 857 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 857 Y C 1.799 177.613 175.900 -0.144 0.000 1.136 857 Y CA 1.486 59.477 58.100 -0.180 0.000 1.147 857 Y CB -0.353 38.023 38.460 -0.141 0.000 0.987 857 Y HN 0.002 nan 8.280 nan 0.000 0.509 858 L N -0.168 120.803 121.223 -0.419 0.000 2.017 858 L HA -0.216 4.124 4.340 0.000 0.000 0.208 858 L C 2.772 179.454 176.870 -0.313 0.000 1.073 858 L CA 2.106 56.697 54.840 -0.415 0.000 0.745 858 L CB -1.179 40.776 42.059 -0.174 0.000 0.894 858 L HN 0.404 nan 8.230 nan 0.000 0.432 859 T N -1.415 112.993 114.554 -0.244 0.000 2.867 859 T HA -0.118 4.233 4.350 0.000 0.000 0.268 859 T C 1.907 176.527 174.700 -0.133 0.000 1.057 859 T CA 1.090 63.113 62.100 -0.129 0.000 1.136 859 T CB -0.120 68.754 68.868 0.009 0.000 0.874 859 T HN 0.317 nan 8.240 nan 0.000 0.466 860 A N 1.258 123.965 122.820 -0.188 0.000 1.902 860 A HA -0.050 4.270 4.320 0.000 0.000 0.217 860 A C 2.253 179.740 177.584 -0.161 0.000 1.181 860 A CA 2.111 54.068 52.037 -0.133 0.000 0.623 860 A CB -0.968 17.967 19.000 -0.108 0.000 0.818 860 A HN 0.647 nan 8.150 nan 0.000 0.443 861 E N 0.234 120.257 120.200 -0.294 0.000 2.051 861 E HA -0.141 4.209 4.350 0.000 0.000 0.192 861 E C 1.730 178.241 176.600 -0.148 0.000 0.991 861 E CA 1.534 57.776 56.400 -0.263 0.000 0.799 861 E CB -0.349 29.076 29.700 -0.458 0.000 0.748 861 E HN 0.634 nan 8.360 nan 0.000 0.449 862 I N 0.124 120.613 120.570 -0.135 0.000 2.252 862 I HA -0.246 3.924 4.170 0.000 0.000 0.245 862 I C 2.158 178.251 176.117 -0.041 0.000 1.102 862 I CA 0.832 62.090 61.300 -0.071 0.000 1.385 862 I CB -0.197 37.772 38.000 -0.053 0.000 1.064 862 I HN 0.171 nan 8.210 nan 0.000 0.414 863 L N 0.223 121.422 121.223 -0.039 0.000 2.201 863 L HA -0.188 4.152 4.340 0.000 0.000 0.212 863 L C 2.520 179.378 176.870 -0.019 0.000 1.105 863 L CA 0.898 55.729 54.840 -0.015 0.000 0.775 863 L CB -0.501 41.556 42.059 -0.002 0.000 0.913 863 L HN 0.224 nan 8.230 nan 0.000 0.440 864 E N 1.098 121.278 120.200 -0.033 0.000 2.031 864 E HA -0.198 4.152 4.350 0.000 0.000 0.193 864 E C 2.151 178.736 176.600 -0.025 0.000 0.994 864 E CA 1.540 57.923 56.400 -0.028 0.000 0.800 864 E CB -0.278 29.402 29.700 -0.033 0.000 0.752 864 E HN 0.367 nan 8.360 nan 0.000 0.447 865 L N -0.124 121.083 121.223 -0.026 0.000 2.093 865 L HA -0.079 4.261 4.340 0.000 0.000 0.208 865 L C 2.547 179.411 176.870 -0.009 0.000 1.085 865 L CA 1.115 55.944 54.840 -0.018 0.000 0.755 865 L CB -0.592 41.457 42.059 -0.017 0.000 0.904 865 L HN 0.212 nan 8.230 nan 0.000 0.435 866 A N 0.437 123.258 122.820 0.001 0.000 1.873 866 A HA -0.068 4.252 4.320 0.000 0.000 0.215 866 A C 2.435 180.011 177.584 -0.012 0.000 1.186 866 A CA 1.516 53.571 52.037 0.029 0.000 0.616 866 A CB -1.276 17.757 19.000 0.054 0.000 0.823 866 A HN 0.410 nan 8.150 nan 0.000 0.442 867 G N 0.118 108.904 108.800 -0.024 0.000 2.442 867 G HA2 -0.297 3.663 3.960 0.000 0.000 0.219 867 G HA3 -0.297 3.663 3.960 0.000 0.000 0.219 867 G C 1.387 176.236 174.900 -0.085 0.000 1.141 867 G CA 1.223 46.291 45.100 -0.053 0.000 0.763 867 G HN 0.522 nan 8.290 nan 0.000 0.554 868 N N 1.215 119.879 118.700 -0.060 0.000 2.142 868 N HA -0.042 4.698 4.740 0.000 0.000 0.186 868 N C 2.465 177.923 175.510 -0.087 0.000 1.023 868 N CA 1.290 54.304 53.050 -0.060 0.000 0.852 868 N CB -0.585 37.880 38.487 -0.035 0.000 0.998 868 N HN 0.306 nan 8.380 nan 0.000 0.424 869 A N 0.728 123.497 122.820 -0.084 0.000 1.972 869 A HA 0.065 4.385 4.320 0.000 0.000 0.219 869 A C 2.310 179.724 177.584 -0.283 0.000 1.169 869 A CA 1.743 53.729 52.037 -0.085 0.000 0.635 869 A CB -0.701 18.314 19.000 0.025 0.000 0.810 869 A HN 0.312 nan 8.150 nan 0.000 0.446 870 A N -0.312 122.203 122.820 -0.508 0.000 1.858 870 A HA -0.152 4.168 4.320 0.000 0.000 0.216 870 A C 2.273 179.647 177.584 -0.350 0.000 1.190 870 A CA 1.425 52.958 52.037 -0.840 0.000 0.617 870 A CB -0.514 18.149 19.000 -0.561 0.000 0.827 870 A HN 0.454 nan 8.150 nan 0.000 0.443 871 R N -0.245 120.136 120.500 -0.199 0.000 2.091 871 R HA -0.146 4.194 4.340 0.000 0.000 0.238 871 R C 1.469 177.719 176.300 -0.084 0.000 1.136 871 R CA 1.695 57.729 56.100 -0.110 0.000 0.959 871 R CB -0.532 29.724 30.300 -0.074 0.000 0.856 871 R HN 0.546 nan 8.270 nan 0.000 0.437 872 D N 0.125 120.476 120.400 -0.082 0.000 2.218 872 D HA -0.103 4.537 4.640 0.000 0.000 0.204 872 D C 0.788 177.069 176.300 -0.033 0.000 0.976 872 D CA 0.929 54.902 54.000 -0.045 0.000 0.853 872 D CB -0.208 40.574 40.800 -0.031 0.000 0.939 872 D HN 0.276 nan 8.370 nan 0.000 0.481 873 N N 0.895 119.566 118.700 -0.049 0.000 2.279 873 N HA 0.018 4.758 4.740 0.000 0.000 0.226 873 N C -0.237 175.270 175.510 -0.006 0.000 1.126 873 N CA -0.032 53.017 53.050 -0.001 0.000 0.846 873 N CB 0.680 39.208 38.487 0.068 0.000 1.050 873 N HN 0.128 nan 8.380 nan 0.000 0.502 874 K N 0.183 120.567 120.400 -0.028 0.000 3.035 874 K HA -0.193 4.127 4.320 0.000 0.000 0.262 874 K C -0.465 176.125 176.600 -0.016 0.000 1.024 874 K CA 0.925 57.200 56.287 -0.020 0.000 0.748 874 K CB -0.912 31.585 32.500 -0.005 0.000 1.247 874 K HN 0.151 nan 8.250 nan 0.000 0.482 875 K N -0.886 119.489 120.400 -0.041 0.000 2.221 875 K HA 0.350 4.670 4.320 0.000 0.000 0.243 875 K C 0.947 177.521 176.600 -0.042 0.000 0.968 875 K CA -0.473 55.803 56.287 -0.018 0.000 0.846 875 K CB 1.567 34.084 32.500 0.029 0.000 1.141 875 K HN -0.049 nan 8.250 nan 0.000 0.434 876 T N 0.046 114.596 114.554 -0.007 0.000 2.971 876 T HA 0.190 4.540 4.350 0.000 0.000 0.252 876 T C -0.227 174.477 174.700 0.008 0.000 1.022 876 T CA 0.170 62.264 62.100 -0.009 0.000 0.980 876 T CB 0.187 69.055 68.868 -0.000 0.000 1.044 876 T HN 0.208 nan 8.240 nan 0.000 0.501 877 R N 1.630 122.154 120.500 0.040 0.000 2.310 877 R HA 0.480 4.820 4.340 0.000 0.000 0.324 877 R C -0.861 175.530 176.300 0.151 0.000 0.955 877 R CA -0.499 55.642 56.100 0.068 0.000 0.830 877 R CB 0.566 30.903 30.300 0.061 0.000 1.154 877 R HN 0.262 nan 8.270 nan 0.000 0.458 878 I N 6.927 127.583 120.570 0.144 0.000 2.598 878 I HA 0.043 4.213 4.170 0.000 0.000 0.284 878 I C 0.735 176.974 176.117 0.204 0.000 1.140 878 I CA 0.384 61.855 61.300 0.286 0.000 1.420 878 I CB 0.389 38.473 38.000 0.141 0.000 1.387 878 I HN 0.541 nan 8.210 nan 0.000 0.553 879 I N 4.327 124.974 120.570 0.128 0.000 3.170 879 I HA 0.490 4.660 4.170 0.000 0.000 0.312 879 I C -2.275 173.750 176.117 -0.152 0.000 1.085 879 I CA -2.423 58.815 61.300 -0.103 0.000 0.999 879 I CB 1.290 39.172 38.000 -0.198 0.000 1.233 879 I HN 0.211 nan 8.210 nan 0.000 0.467 880 P HA -0.169 nan 4.420 nan 0.000 0.216 880 P C 1.437 178.669 177.300 -0.114 0.000 1.150 880 P CA 1.430 64.481 63.100 -0.081 0.000 0.843 880 P CB -0.037 31.629 31.700 -0.057 0.000 0.787 881 R N -0.402 119.978 120.500 -0.201 0.000 2.117 881 R HA -0.193 4.147 4.340 0.000 0.000 0.243 881 R C 2.000 178.216 176.300 -0.139 0.000 1.143 881 R CA 1.880 57.869 56.100 -0.185 0.000 0.968 881 R CB -1.420 28.743 30.300 -0.228 0.000 0.863 881 R HN 0.367 nan 8.270 nan 0.000 0.444 882 H N -0.723 118.346 119.070 -0.002 0.000 2.395 882 H HA 0.024 4.580 4.556 0.000 0.000 0.299 882 H C 1.912 177.237 175.328 -0.005 0.000 1.070 882 H CA 1.343 57.389 56.048 -0.003 0.000 1.356 882 H CB 0.007 29.768 29.762 -0.003 0.000 1.401 882 H HN 0.101 nan 8.280 nan 0.000 0.524 883 L N 0.460 121.728 121.223 0.074 0.000 2.046 883 L HA -0.227 4.113 4.340 0.000 0.000 0.208 883 L C 2.661 179.545 176.870 0.023 0.000 1.077 883 L CA 1.320 56.184 54.840 0.040 0.000 0.747 883 L CB -0.314 41.756 42.059 0.019 0.000 0.896 883 L HN 0.288 nan 8.230 nan 0.000 0.432 884 Q N 0.696 120.502 119.800 0.010 0.000 2.050 884 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 884 Q C 2.173 178.182 176.000 0.015 0.000 0.980 884 Q CA 1.710 57.516 55.803 0.005 0.000 0.840 884 Q CB -0.348 28.385 28.738 -0.007 0.000 0.898 884 Q HN 0.439 nan 8.270 nan 0.000 0.424 885 L N -0.024 121.217 121.223 0.030 0.000 2.079 885 L HA -0.172 4.168 4.340 0.000 0.000 0.210 885 L C 2.456 179.343 176.870 0.028 0.000 1.081 885 L CA 1.100 55.961 54.840 0.035 0.000 0.752 885 L CB -0.765 41.331 42.059 0.061 0.000 0.896 885 L HN 0.365 nan 8.230 nan 0.000 0.433 886 A N -0.501 122.339 122.820 0.032 0.000 1.898 886 A HA -0.114 4.206 4.320 0.000 0.000 0.216 886 A C 2.326 179.913 177.584 0.006 0.000 1.181 886 A CA 1.611 53.658 52.037 0.017 0.000 0.620 886 A CB -0.686 18.325 19.000 0.017 0.000 0.819 886 A HN 0.175 nan 8.150 nan 0.000 0.442 887 V N 0.166 120.083 119.914 0.005 0.000 2.323 887 V HA -0.166 3.954 4.120 0.000 0.000 0.244 887 V C 2.611 178.706 176.094 0.002 0.000 1.041 887 V CA 1.805 64.105 62.300 -0.000 0.000 1.025 887 V CB -0.737 31.086 31.823 -0.000 0.000 0.656 887 V HN 0.422 nan 8.190 nan 0.000 0.451 888 R N 0.556 121.059 120.500 0.005 0.000 2.189 888 R HA -0.002 4.338 4.340 0.000 0.000 0.223 888 R C 1.665 177.968 176.300 0.005 0.000 1.092 888 R CA 0.642 56.745 56.100 0.005 0.000 0.989 888 R CB -0.932 29.371 30.300 0.005 0.000 0.876 888 R HN 0.487 nan 8.270 nan 0.000 0.457 889 N N 0.941 119.645 118.700 0.006 0.000 2.398 889 N HA -0.062 4.678 4.740 0.000 0.000 0.188 889 N C -0.599 174.913 175.510 0.003 0.000 1.122 889 N CA 0.301 53.354 53.050 0.005 0.000 0.866 889 N CB 0.232 38.723 38.487 0.007 0.000 0.970 889 N HN 0.204 nan 8.380 nan 0.000 0.462 890 D N 0.303 120.704 120.400 0.002 0.000 2.414 890 D HA 0.123 4.763 4.640 0.000 0.000 0.232 890 D C 0.927 177.228 176.300 0.002 0.000 1.070 890 D CA -0.330 53.670 54.000 0.000 0.000 0.839 890 D CB 1.286 42.084 40.800 -0.005 0.000 1.079 890 D HN -0.085 nan 8.370 nan 0.000 0.521 891 E N 2.182 122.385 120.200 0.004 0.000 2.113 891 E HA -0.305 4.045 4.350 0.000 0.000 0.210 891 E C 1.055 177.659 176.600 0.006 0.000 1.040 891 E CA 1.616 58.019 56.400 0.005 0.000 0.847 891 E CB 0.289 29.993 29.700 0.006 0.000 0.755 891 E HN 0.656 nan 8.360 nan 0.000 0.459 892 E N -0.021 120.184 120.200 0.008 0.000 2.072 892 E HA -0.149 4.201 4.350 0.000 0.000 0.190 892 E C 2.356 178.959 176.600 0.005 0.000 0.982 892 E CA 0.683 57.089 56.400 0.010 0.000 0.803 892 E CB -0.061 29.649 29.700 0.018 0.000 0.755 892 E HN 0.282 nan 8.360 nan 0.000 0.453 893 L N 1.243 122.464 121.223 -0.002 0.000 2.093 893 L HA -0.176 4.164 4.340 0.000 0.000 0.208 893 L C 2.423 179.292 176.870 -0.003 0.000 1.085 893 L CA 0.932 55.767 54.840 -0.008 0.000 0.755 893 L CB -0.449 41.599 42.059 -0.018 0.000 0.904 893 L HN 0.147 nan 8.230 nan 0.000 0.435 894 N N 0.690 119.390 118.700 -0.000 0.000 2.094 894 N HA -0.274 4.466 4.740 0.000 0.000 0.191 894 N C 1.814 177.326 175.510 0.003 0.000 1.023 894 N CA 1.683 54.734 53.050 0.002 0.000 0.857 894 N CB -0.044 38.445 38.487 0.003 0.000 1.013 894 N HN 0.166 nan 8.380 nan 0.000 0.426 895 K N -0.485 119.918 120.400 0.004 0.000 2.103 895 K HA -0.080 4.240 4.320 0.000 0.000 0.204 895 K C 1.935 178.538 176.600 0.006 0.000 1.052 895 K CA 0.842 57.132 56.287 0.006 0.000 0.945 895 K CB -0.238 32.267 32.500 0.007 0.000 0.722 895 K HN 0.229 nan 8.250 nan 0.000 0.443 896 L N 1.140 122.367 121.223 0.006 0.000 2.131 896 L HA -0.061 4.279 4.340 0.000 0.000 0.210 896 L C 1.173 178.046 176.870 0.006 0.000 1.092 896 L CA 1.632 56.476 54.840 0.007 0.000 0.759 896 L CB 0.014 42.077 42.059 0.005 0.000 0.903 896 L HN 0.158 nan 8.230 nan 0.000 0.435 897 L N -0.633 120.592 121.223 0.004 0.000 2.928 897 L HA 0.303 4.643 4.340 0.000 0.000 0.246 897 L C 1.874 178.747 176.870 0.004 0.000 1.239 897 L CA 0.251 55.093 54.840 0.004 0.000 1.035 897 L CB -0.428 41.633 42.059 0.002 0.000 1.360 897 L HN 0.256 nan 8.230 nan 0.000 0.529 898 G N 0.169 108.972 108.800 0.005 0.000 2.498 898 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 898 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 898 G C 1.377 176.280 174.900 0.005 0.000 1.119 898 G CA 0.256 45.359 45.100 0.005 0.000 0.766 898 G HN 0.184 nan 8.290 nan 0.000 0.552 899 R N -0.198 120.306 120.500 0.006 0.000 2.652 899 R HA 0.362 4.702 4.340 0.000 0.000 0.372 899 R C -0.745 175.558 176.300 0.007 0.000 1.104 899 R CA -0.141 55.962 56.100 0.006 0.000 1.072 899 R CB 0.571 30.875 30.300 0.007 0.000 1.367 899 R HN 0.187 nan 8.270 nan 0.000 0.577 900 V N 0.631 120.548 119.914 0.006 0.000 2.715 900 V HA 0.460 4.580 4.120 0.000 0.000 0.310 900 V C 0.062 176.158 176.094 0.004 0.000 1.054 900 V CA -0.710 61.594 62.300 0.006 0.000 0.928 900 V CB 2.379 34.206 31.823 0.007 0.000 1.007 900 V HN 0.235 nan 8.190 nan 0.000 0.437 901 T N 4.041 118.597 114.554 0.004 0.000 2.824 901 T HA 0.644 4.994 4.350 0.000 0.000 0.282 901 T C -0.736 173.965 174.700 0.000 0.000 0.993 901 T CA -0.439 61.662 62.100 0.001 0.000 0.967 901 T CB 0.797 69.665 68.868 0.001 0.000 0.960 901 T HN 0.396 nan 8.240 nan 0.000 0.441 902 I N 4.376 124.944 120.570 -0.002 0.000 2.301 902 I HA 0.436 4.606 4.170 0.000 0.000 0.292 902 I C 1.154 177.266 176.117 -0.008 0.000 1.046 902 I CA -0.797 60.500 61.300 -0.004 0.000 1.282 902 I CB 0.905 38.901 38.000 -0.006 0.000 1.409 902 I HN 0.890 nan 8.210 nan 0.000 0.484 903 A N 6.178 128.993 122.820 -0.008 0.000 2.540 903 A HA 0.096 4.416 4.320 0.000 0.000 0.239 903 A C 0.889 178.462 177.584 -0.018 0.000 1.061 903 A CA 0.046 52.076 52.037 -0.011 0.000 0.758 903 A CB 0.200 19.195 19.000 -0.008 0.000 0.991 903 A HN 0.829 nan 8.150 nan 0.000 0.502 904 Q N -0.019 119.769 119.800 -0.020 0.000 2.494 904 Q HA -0.203 4.137 4.340 0.000 0.000 0.266 904 Q C 0.984 176.960 176.000 -0.039 0.000 1.053 904 Q CA 1.359 57.145 55.803 -0.029 0.000 1.029 904 Q CB -2.041 26.677 28.738 -0.032 0.000 1.423 904 Q HN 1.261 nan 8.270 nan 0.000 0.516 905 G N -0.904 107.878 108.800 -0.030 0.000 2.796 905 G HA2 0.372 4.332 3.960 0.000 0.000 0.210 905 G HA3 0.372 4.332 3.960 0.000 0.000 0.210 905 G C 0.904 175.789 174.900 -0.026 0.000 1.146 905 G CA 1.002 46.083 45.100 -0.032 0.000 0.779 905 G HN 0.867 nan 8.290 nan 0.000 0.535 906 G N -0.721 108.067 108.800 -0.020 0.000 2.601 906 G HA2 0.059 4.020 3.960 0.000 0.000 0.261 906 G HA3 0.059 4.020 3.960 0.000 0.000 0.261 906 G C 0.174 175.069 174.900 -0.009 0.000 1.289 906 G CA 0.858 45.950 45.100 -0.014 0.000 0.920 906 G HN 1.502 nan 8.290 nan 0.000 0.571 907 V N -2.840 117.071 119.914 -0.005 0.000 3.155 907 V HA 0.844 4.964 4.120 0.000 0.000 0.313 907 V C 0.750 176.845 176.094 0.001 0.000 1.162 907 V CA -1.315 60.984 62.300 -0.002 0.000 1.048 907 V CB 1.671 33.493 31.823 -0.001 0.000 1.092 907 V HN 1.040 nan 8.190 nan 0.000 0.447 908 L N 1.390 122.615 121.223 0.003 0.000 2.397 908 L HA 0.425 4.765 4.340 0.000 0.000 0.271 908 L C -2.130 174.743 176.870 0.005 0.000 1.148 908 L CA -1.306 53.538 54.840 0.006 0.000 0.825 908 L CB 0.845 42.908 42.059 0.006 0.000 1.117 908 L HN 0.524 nan 8.230 nan 0.000 0.456 909 P HA 0.105 nan 4.420 nan 0.000 0.265 909 P C -0.997 176.306 177.300 0.005 0.000 1.222 909 P CA 0.230 63.333 63.100 0.005 0.000 0.767 909 P CB 0.314 32.018 31.700 0.007 0.000 0.801 910 N N 3.843 122.545 118.700 0.004 0.000 2.578 910 N HA 0.299 5.039 4.740 0.000 0.000 0.282 910 N C -1.751 173.761 175.510 0.003 0.000 1.119 910 N CA -0.352 52.700 53.050 0.003 0.000 0.948 910 N CB 0.973 39.462 38.487 0.003 0.000 1.546 910 N HN 0.106 nan 8.380 nan 0.000 0.525 911 I N 2.143 122.715 120.570 0.002 0.000 2.465 911 I HA 0.289 4.459 4.170 0.000 0.000 0.291 911 I C 0.109 176.227 176.117 0.002 0.000 1.014 911 I CA -0.918 60.383 61.300 0.002 0.000 1.093 911 I CB 1.935 39.937 38.000 0.002 0.000 1.267 911 I HN 0.254 nan 8.210 nan 0.000 0.431 912 Q N 3.502 123.303 119.800 0.002 0.000 2.337 912 Q HA 0.141 4.481 4.340 0.000 0.000 0.270 912 Q C 1.103 177.104 176.000 0.002 0.000 1.002 912 Q CA 0.120 55.924 55.803 0.002 0.000 0.888 912 Q CB 1.206 29.945 28.738 0.002 0.000 1.222 912 Q HN 0.698 nan 8.270 nan 0.000 0.400 913 S N 1.774 117.475 115.700 0.002 0.000 2.368 913 S HA -0.190 4.280 4.470 0.000 0.000 0.226 913 S C 1.863 176.463 174.600 0.001 0.000 1.044 913 S CA 1.872 60.073 58.200 0.001 0.000 1.062 913 S CB -0.463 62.738 63.200 0.001 0.000 0.931 913 S HN 0.690 nan 8.310 nan 0.000 0.440 914 V N 0.537 120.451 119.914 0.001 0.000 2.828 914 V HA -0.067 4.053 4.120 0.000 0.000 0.260 914 V C 1.651 177.746 176.094 0.001 0.000 1.101 914 V CA 1.458 63.758 62.300 0.001 0.000 1.123 914 V CB -1.116 30.707 31.823 0.001 0.000 0.704 914 V HN 0.457 nan 8.190 nan 0.000 0.493 915 L N -0.530 120.694 121.223 0.001 0.000 2.418 915 L HA 0.239 4.579 4.340 0.000 0.000 0.218 915 L C 1.185 178.055 176.870 0.001 0.000 1.125 915 L CA 0.283 55.124 54.840 0.001 0.000 0.835 915 L CB -0.263 41.796 42.059 0.001 0.000 0.953 915 L HN 0.299 nan 8.230 nan 0.000 0.454 916 L N 1.343 122.567 121.223 0.001 0.000 2.439 916 L HA 0.172 4.512 4.340 0.000 0.000 0.269 916 L C -1.390 175.481 176.870 0.001 0.000 1.179 916 L CA -1.518 53.323 54.840 0.001 0.000 0.828 916 L CB -0.006 42.053 42.059 0.001 0.000 1.106 916 L HN -0.042 nan 8.230 nan 0.000 0.467 917 P HA 0.188 nan 4.420 nan 0.000 0.286 917 P C -0.438 176.863 177.300 0.001 0.000 1.293 917 P CA -0.439 62.661 63.100 0.001 0.000 0.770 917 P CB 0.781 32.482 31.700 0.001 0.000 1.206 918 K N -1.845 118.555 120.400 0.001 0.000 1.705 918 K HA -0.167 4.153 4.320 0.000 0.000 0.508 918 K C 0.067 176.668 176.600 0.001 0.000 1.840 918 K CA 1.282 57.569 56.287 0.001 0.000 0.816 918 K CB -1.180 31.320 32.500 0.001 0.000 1.348 918 K HN 0.846 nan 8.250 nan 0.000 0.681 919 K N 0.128 120.529 120.400 0.001 0.000 2.575 919 K HA 0.580 4.900 4.320 0.000 0.000 0.279 919 K C -0.817 175.784 176.600 0.001 0.000 0.969 919 K CA -0.054 56.233 56.287 0.001 0.000 0.868 919 K CB 1.715 34.215 32.500 0.001 0.000 1.457 919 K HN 0.955 nan 8.250 nan 0.000 0.426 920 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