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 1p3k_1_C DATA FIRST_RESID 815 DATA SEQUENCE KTRSSRAGLQ FPVGRVHRLL RKGNYAERVG AGAPVYLAAV LEYLTAEILE DATA SEQUENCE LAGNAARDNK KTRIIPRHLQ LAVRNDEELN KLLGRVTIAQ GGVLPNIQSV DATA SEQUENCE LLPKKT 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 815 K HA 0.000 nan 4.320 nan 0.000 0.191 815 K C 0.000 176.611 176.600 0.018 0.000 0.988 815 K CA 0.000 56.295 56.287 0.014 0.000 0.838 815 K CB 0.000 32.507 32.500 0.012 0.000 1.064 816 T N -0.381 114.185 114.554 0.019 0.000 2.932 816 T HA 0.120 4.470 4.350 -0.000 0.000 0.312 816 T C 1.124 175.841 174.700 0.027 0.000 1.071 816 T CA -0.280 61.835 62.100 0.024 0.000 1.128 816 T CB 0.725 69.608 68.868 0.025 0.000 0.984 816 T HN 0.560 nan 8.240 nan 0.000 0.549 817 R N 1.699 122.220 120.500 0.034 0.000 2.241 817 R HA -0.051 4.288 4.340 -0.000 0.000 0.224 817 R C 2.557 178.877 176.300 0.033 0.000 1.101 817 R CA 1.019 57.139 56.100 0.034 0.000 0.995 817 R CB -0.435 29.891 30.300 0.044 0.000 0.870 817 R HN 0.662 nan 8.270 nan 0.000 0.463 818 S N 0.808 116.532 115.700 0.039 0.000 2.355 818 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 818 S C 2.176 176.796 174.600 0.033 0.000 1.031 818 S CA 1.598 59.825 58.200 0.046 0.000 0.993 818 S CB -0.074 63.160 63.200 0.057 0.000 0.859 818 S HN 0.476 nan 8.310 nan 0.000 0.453 819 S N 2.584 118.300 115.700 0.027 0.000 2.355 819 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 819 S C 1.793 176.401 174.600 0.013 0.000 1.031 819 S CA 0.756 58.968 58.200 0.020 0.000 0.993 819 S CB -0.484 62.726 63.200 0.017 0.000 0.859 819 S HN 0.395 nan 8.310 nan 0.000 0.453 820 R N 1.900 122.408 120.500 0.013 0.000 2.117 820 R HA 0.021 4.361 4.340 -0.000 0.000 0.243 820 R C 2.404 178.705 176.300 0.003 0.000 1.143 820 R CA 1.418 57.522 56.100 0.008 0.000 0.968 820 R CB -0.636 29.670 30.300 0.011 0.000 0.863 820 R HN 0.592 nan 8.270 nan 0.000 0.444 821 A N 0.004 122.827 122.820 0.005 0.000 2.218 821 A HA 0.257 4.577 4.320 -0.000 0.000 0.209 821 A C 1.185 178.763 177.584 -0.009 0.000 1.168 821 A CA 0.528 52.562 52.037 -0.005 0.000 0.804 821 A CB 0.068 19.068 19.000 0.000 0.000 0.834 821 A HN 0.401 nan 8.150 nan 0.000 0.482 822 G N -0.527 108.274 108.800 0.001 0.000 2.326 822 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.286 822 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.286 822 G C -0.321 174.583 174.900 0.007 0.000 1.096 822 G CA 0.523 45.623 45.100 0.000 0.000 1.003 822 G HN 0.547 nan 8.290 nan 0.000 0.503 823 L N -1.312 119.928 121.223 0.028 0.000 2.376 823 L HA 0.526 4.866 4.340 -0.000 0.000 0.258 823 L C 0.998 177.923 176.870 0.091 0.000 1.013 823 L CA -1.329 53.542 54.840 0.053 0.000 0.822 823 L CB 1.611 43.706 42.059 0.059 0.000 1.388 823 L HN 0.013 nan 8.230 nan 0.000 0.413 824 Q N 0.392 120.278 119.800 0.144 0.000 2.165 824 Q HA 0.199 4.539 4.340 -0.000 0.000 0.197 824 Q C 0.019 176.173 176.000 0.257 0.000 0.952 824 Q CA 0.841 56.755 55.803 0.184 0.000 0.848 824 Q CB 0.140 29.008 28.738 0.217 0.000 0.931 824 Q HN 0.328 nan 8.270 nan 0.000 0.470 825 F N 3.518 123.479 119.950 0.017 0.000 2.563 825 F HA 0.077 4.604 4.527 -0.000 0.000 0.363 825 F C -1.546 174.267 175.800 0.021 0.000 1.123 825 F CA -2.401 55.611 58.000 0.020 0.000 1.307 825 F CB -0.002 39.013 39.000 0.024 0.000 1.115 825 F HN -0.031 nan 8.300 nan 0.000 0.592 826 P HA 0.016 nan 4.420 nan 0.000 0.267 826 P C 0.762 178.113 177.300 0.086 0.000 1.328 826 P CA 0.271 63.399 63.100 0.047 0.000 0.990 826 P CB 0.530 32.219 31.700 -0.018 0.000 1.168 827 V N 4.506 124.477 119.914 0.095 0.000 2.255 827 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 827 V C 2.789 178.949 176.094 0.109 0.000 1.051 827 V CA 2.765 65.124 62.300 0.097 0.000 1.018 827 V CB -1.588 30.280 31.823 0.075 0.000 0.641 827 V HN 0.570 nan 8.190 nan 0.000 0.445 828 G N -0.110 108.747 108.800 0.095 0.000 2.491 828 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.218 828 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.218 828 G C 1.633 176.589 174.900 0.095 0.000 1.180 828 G CA 1.276 46.439 45.100 0.105 0.000 0.774 828 G HN 0.472 nan 8.290 nan 0.000 0.562 829 R N -0.107 120.430 120.500 0.062 0.000 2.103 829 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 829 R C 2.565 178.907 176.300 0.071 0.000 1.142 829 R CA 1.889 58.017 56.100 0.046 0.000 0.960 829 R CB -0.607 29.706 30.300 0.020 0.000 0.858 829 R HN 0.264 nan 8.270 nan 0.000 0.439 830 V N 0.004 119.976 119.914 0.097 0.000 2.244 830 V HA -0.239 3.881 4.120 -0.000 0.000 0.244 830 V C 2.274 178.460 176.094 0.152 0.000 1.042 830 V CA 2.166 64.533 62.300 0.111 0.000 1.006 830 V CB -0.859 31.034 31.823 0.116 0.000 0.641 830 V HN 0.506 nan 8.190 nan 0.000 0.446 831 H N 0.645 119.739 119.070 0.039 0.000 2.394 831 H HA -0.203 4.353 4.556 -0.000 0.000 0.297 831 H C 2.416 177.768 175.328 0.040 0.000 1.113 831 H CA 2.394 58.464 56.048 0.036 0.000 1.277 831 H CB -0.202 29.580 29.762 0.034 0.000 1.370 831 H HN 0.268 nan 8.280 nan 0.000 0.506 832 R N -0.220 120.310 120.500 0.050 0.000 2.062 832 R HA -0.038 4.302 4.340 -0.000 0.000 0.229 832 R C 2.531 178.850 176.300 0.031 0.000 1.128 832 R CA 1.180 57.263 56.100 -0.027 0.000 0.960 832 R CB -0.170 30.123 30.300 -0.012 0.000 0.855 832 R HN 0.345 nan 8.270 nan 0.000 0.432 833 L N 0.847 122.112 121.223 0.069 0.000 2.201 833 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 833 L C 2.311 179.272 176.870 0.151 0.000 1.105 833 L CA 0.764 55.660 54.840 0.094 0.000 0.775 833 L CB -0.241 41.871 42.059 0.087 0.000 0.913 833 L HN 0.291 nan 8.230 nan 0.000 0.440 834 L N -0.732 120.579 121.223 0.146 0.000 2.093 834 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 834 L C 2.822 179.844 176.870 0.253 0.000 1.085 834 L CA 1.169 56.122 54.840 0.189 0.000 0.755 834 L CB -0.351 41.796 42.059 0.146 0.000 0.904 834 L HN 0.226 nan 8.230 nan 0.000 0.435 835 R N 0.629 121.211 120.500 0.137 0.000 2.061 835 R HA -0.165 4.175 4.340 -0.000 0.000 0.230 835 R C 2.288 178.631 176.300 0.073 0.000 1.140 835 R CA 1.626 57.777 56.100 0.084 0.000 0.940 835 R CB -0.379 29.917 30.300 -0.006 0.000 0.839 835 R HN 0.370 nan 8.270 nan 0.000 0.429 836 K N 0.384 120.818 120.400 0.057 0.000 2.280 836 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 836 K C 1.758 178.368 176.600 0.017 0.000 1.047 836 K CA 1.711 58.016 56.287 0.030 0.000 0.942 836 K CB -0.156 32.359 32.500 0.026 0.000 0.739 836 K HN 0.212 nan 8.250 nan 0.000 0.457 837 G N 1.018 109.864 108.800 0.077 0.000 2.813 837 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 837 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 837 G C -0.488 174.141 174.900 -0.452 0.000 1.150 837 G CA -0.142 44.914 45.100 -0.072 0.000 0.785 837 G HN 0.481 nan 8.290 nan 0.000 0.535 838 N N -1.336 117.246 118.700 -0.197 0.000 2.573 838 N HA -0.188 4.552 4.740 -0.000 0.000 0.280 838 N C -0.140 175.167 175.510 -0.338 0.000 1.187 838 N CA 0.506 53.438 53.050 -0.195 0.000 0.717 838 N CB -1.217 37.167 38.487 -0.172 0.000 0.899 838 N HN 0.512 nan 8.380 nan 0.000 0.546 839 Y N -0.972 119.337 120.300 0.014 0.000 2.483 839 Y HA 0.606 5.156 4.550 -0.000 0.000 0.258 839 Y C 1.176 177.082 175.900 0.011 0.000 1.083 839 Y CA 0.517 58.624 58.100 0.013 0.000 1.283 839 Y CB 0.776 39.246 38.460 0.016 0.000 1.178 839 Y HN 0.503 nan 8.280 nan 0.000 0.515 840 A N -0.644 122.266 122.820 0.150 0.000 2.566 840 A HA 0.422 4.742 4.320 -0.000 0.000 0.290 840 A C 0.122 177.746 177.584 0.066 0.000 1.071 840 A CA -0.592 51.498 52.037 0.089 0.000 0.658 840 A CB 0.641 19.695 19.000 0.089 0.000 1.285 840 A HN -0.073 nan 8.150 nan 0.000 0.427 841 E N 0.067 120.294 120.200 0.045 0.000 2.204 841 E HA -0.084 4.265 4.350 -0.000 0.000 0.195 841 E C 0.318 176.945 176.600 0.045 0.000 0.990 841 E CA 1.256 57.678 56.400 0.036 0.000 0.821 841 E CB -0.015 29.700 29.700 0.025 0.000 0.750 841 E HN 0.511 nan 8.360 nan 0.000 0.477 842 R N -1.321 119.213 120.500 0.056 0.000 2.799 842 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 842 R C -1.175 175.177 176.300 0.086 0.000 1.010 842 R CA -0.692 55.449 56.100 0.067 0.000 0.916 842 R CB 2.343 32.674 30.300 0.053 0.000 1.228 842 R HN -0.241 nan 8.270 nan 0.000 0.469 843 V N 0.924 120.910 119.914 0.121 0.000 2.482 843 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 843 V C 0.371 176.526 176.094 0.101 0.000 1.026 843 V CA -0.991 61.388 62.300 0.133 0.000 0.856 843 V CB 1.729 33.696 31.823 0.239 0.000 1.001 843 V HN 0.945 nan 8.190 nan 0.000 0.424 844 G N 2.621 111.428 108.800 0.013 0.000 2.614 844 G HA2 0.411 4.371 3.960 -0.000 0.000 0.239 844 G HA3 0.411 4.371 3.960 -0.000 0.000 0.239 844 G C 1.041 175.852 174.900 -0.147 0.000 1.240 844 G CA 0.235 45.319 45.100 -0.028 0.000 0.842 844 G HN 1.111 nan 8.290 nan 0.000 0.584 845 A N 0.786 123.526 122.820 -0.133 0.000 2.066 845 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 845 A C 2.480 179.961 177.584 -0.172 0.000 1.157 845 A CA 1.857 53.757 52.037 -0.229 0.000 0.670 845 A CB -0.440 18.513 19.000 -0.080 0.000 0.804 845 A HN 0.975 nan 8.150 nan 0.000 0.453 846 G N -0.598 108.150 108.800 -0.087 0.000 2.448 846 G HA2 0.113 4.073 3.960 -0.000 0.000 0.218 846 G HA3 0.113 4.073 3.960 -0.000 0.000 0.218 846 G C 1.609 176.503 174.900 -0.010 0.000 1.135 846 G CA 1.120 46.203 45.100 -0.027 0.000 0.784 846 G HN 0.668 nan 8.290 nan 0.000 0.543 847 A N 1.996 124.774 122.820 -0.071 0.000 1.858 847 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 847 A C 0.984 178.547 177.584 -0.035 0.000 1.190 847 A CA 1.937 53.937 52.037 -0.061 0.000 0.617 847 A CB -1.137 17.811 19.000 -0.087 0.000 0.827 847 A HN 0.396 nan 8.150 nan 0.000 0.443 848 P HA -0.054 nan 4.420 nan 0.000 0.221 848 P C 1.555 178.871 177.300 0.026 0.000 1.150 848 P CA 1.186 64.270 63.100 -0.028 0.000 0.800 848 P CB -0.130 31.530 31.700 -0.067 0.000 0.787 849 V N -0.609 119.313 119.914 0.012 0.000 2.270 849 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 849 V C 2.611 178.749 176.094 0.074 0.000 1.043 849 V CA 1.704 64.024 62.300 0.033 0.000 1.014 849 V CB -1.432 30.397 31.823 0.010 0.000 0.645 849 V HN -0.003 nan 8.190 nan 0.000 0.447 850 Y N -0.054 120.224 120.300 -0.037 0.000 2.145 850 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 850 Y C 2.379 178.263 175.900 -0.026 0.000 1.145 850 Y CA 1.883 59.963 58.100 -0.034 0.000 1.148 850 Y CB -0.020 38.416 38.460 -0.039 0.000 0.981 850 Y HN 0.245 nan 8.280 nan 0.000 0.507 851 L N 0.393 121.759 121.223 0.238 0.000 2.191 851 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 851 L C 2.184 179.120 176.870 0.109 0.000 1.103 851 L CA 1.968 56.892 54.840 0.139 0.000 0.769 851 L CB -0.898 41.188 42.059 0.044 0.000 0.908 851 L HN 0.230 nan 8.230 nan 0.000 0.438 852 A N -0.834 122.049 122.820 0.105 0.000 2.016 852 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 852 A C 2.411 179.999 177.584 0.007 0.000 1.162 852 A CA 1.100 53.208 52.037 0.118 0.000 0.662 852 A CB -0.795 18.299 19.000 0.157 0.000 0.812 852 A HN 0.522 nan 8.150 nan 0.000 0.450 853 A N -0.377 122.441 122.820 -0.004 0.000 1.873 853 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 853 A C 2.163 179.712 177.584 -0.060 0.000 1.186 853 A CA 1.703 53.696 52.037 -0.073 0.000 0.616 853 A CB -0.894 18.026 19.000 -0.134 0.000 0.823 853 A HN 0.343 nan 8.150 nan 0.000 0.442 854 V N 0.167 120.097 119.914 0.026 0.000 2.407 854 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 854 V C 2.552 178.648 176.094 0.004 0.000 1.055 854 V CA 1.837 64.193 62.300 0.094 0.000 1.049 854 V CB -0.726 31.204 31.823 0.179 0.000 0.662 854 V HN 0.543 nan 8.190 nan 0.000 0.455 855 L N -0.243 120.938 121.223 -0.070 0.000 2.027 855 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 855 L C 2.610 179.168 176.870 -0.520 0.000 1.074 855 L CA 2.036 56.786 54.840 -0.151 0.000 0.745 855 L CB -0.562 41.516 42.059 0.032 0.000 0.898 855 L HN 0.395 nan 8.230 nan 0.000 0.433 856 E N -0.424 119.229 120.200 -0.913 0.000 2.110 856 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 856 E C 2.186 178.515 176.600 -0.451 0.000 0.988 856 E CA 1.308 56.962 56.400 -1.244 0.000 0.804 856 E CB -0.119 29.037 29.700 -0.907 0.000 0.745 856 E HN 0.475 nan 8.360 nan 0.000 0.458 857 Y N 1.072 121.178 120.300 -0.323 0.000 2.200 857 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 857 Y C 1.769 177.585 175.900 -0.140 0.000 1.137 857 Y CA 1.351 59.342 58.100 -0.182 0.000 1.163 857 Y CB -0.391 37.990 38.460 -0.131 0.000 0.988 857 Y HN 0.017 nan 8.280 nan 0.000 0.518 858 L N -0.035 120.912 121.223 -0.461 0.000 2.056 858 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 858 L C 2.700 179.391 176.870 -0.298 0.000 1.078 858 L CA 2.000 56.554 54.840 -0.477 0.000 0.749 858 L CB -0.989 40.923 42.059 -0.245 0.000 0.901 858 L HN 0.415 nan 8.230 nan 0.000 0.433 859 T N -2.296 112.133 114.554 -0.208 0.000 2.951 859 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 859 T C 1.847 176.501 174.700 -0.076 0.000 1.073 859 T CA 0.887 62.943 62.100 -0.074 0.000 1.134 859 T CB -0.040 68.884 68.868 0.094 0.000 0.884 859 T HN 0.291 nan 8.240 nan 0.000 0.479 860 A N 1.433 124.177 122.820 -0.127 0.000 1.873 860 A HA 0.010 4.329 4.320 -0.000 0.000 0.215 860 A C 2.280 179.812 177.584 -0.086 0.000 1.186 860 A CA 1.889 53.885 52.037 -0.068 0.000 0.616 860 A CB -0.926 18.055 19.000 -0.030 0.000 0.823 860 A HN 0.582 nan 8.150 nan 0.000 0.442 861 E N 0.121 120.208 120.200 -0.189 0.000 2.058 861 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 861 E C 1.749 178.286 176.600 -0.105 0.000 0.997 861 E CA 1.539 57.836 56.400 -0.173 0.000 0.801 861 E CB -0.366 29.116 29.700 -0.364 0.000 0.746 861 E HN 0.582 nan 8.360 nan 0.000 0.450 862 I N -0.275 120.229 120.570 -0.109 0.000 2.315 862 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 862 I C 1.872 177.973 176.117 -0.026 0.000 1.117 862 I CA 0.807 62.073 61.300 -0.057 0.000 1.404 862 I CB 0.079 38.050 38.000 -0.048 0.000 1.071 862 I HN 0.187 nan 8.210 nan 0.000 0.419 863 L N 0.341 121.550 121.223 -0.022 0.000 2.217 863 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 863 L C 2.419 179.286 176.870 -0.006 0.000 1.107 863 L CA 0.929 55.768 54.840 -0.001 0.000 0.783 863 L CB -0.487 41.579 42.059 0.013 0.000 0.919 863 L HN 0.271 nan 8.230 nan 0.000 0.442 864 E N 1.062 121.253 120.200 -0.014 0.000 2.031 864 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 864 E C 2.151 178.743 176.600 -0.014 0.000 0.994 864 E CA 1.511 57.904 56.400 -0.011 0.000 0.800 864 E CB -0.260 29.435 29.700 -0.008 0.000 0.752 864 E HN 0.371 nan 8.360 nan 0.000 0.447 865 L N -0.153 121.061 121.223 -0.015 0.000 2.141 865 L HA -0.031 4.308 4.340 -0.000 0.000 0.209 865 L C 2.494 179.360 176.870 -0.007 0.000 1.094 865 L CA 0.906 55.739 54.840 -0.011 0.000 0.763 865 L CB -0.563 41.490 42.059 -0.010 0.000 0.908 865 L HN 0.229 nan 8.230 nan 0.000 0.437 866 A N 0.523 123.343 122.820 0.001 0.000 1.872 866 A HA -0.035 4.284 4.320 -0.000 0.000 0.214 866 A C 2.437 180.000 177.584 -0.035 0.000 1.187 866 A CA 1.378 53.427 52.037 0.019 0.000 0.614 866 A CB -1.202 17.825 19.000 0.045 0.000 0.826 866 A HN 0.387 nan 8.150 nan 0.000 0.442 867 G N 0.559 109.339 108.800 -0.034 0.000 2.513 867 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 867 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 867 G C 1.373 176.220 174.900 -0.089 0.000 1.160 867 G CA 1.292 46.356 45.100 -0.061 0.000 0.767 867 G HN 0.546 nan 8.290 nan 0.000 0.571 868 N N 1.302 119.965 118.700 -0.061 0.000 2.188 868 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 868 N C 2.476 177.936 175.510 -0.084 0.000 1.018 868 N CA 1.239 54.253 53.050 -0.059 0.000 0.858 868 N CB -0.580 37.888 38.487 -0.032 0.000 0.989 868 N HN 0.346 nan 8.380 nan 0.000 0.426 869 A N 1.145 123.913 122.820 -0.087 0.000 1.902 869 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 869 A C 2.396 179.829 177.584 -0.251 0.000 1.181 869 A CA 1.915 53.904 52.037 -0.080 0.000 0.623 869 A CB -0.763 18.248 19.000 0.019 0.000 0.818 869 A HN 0.322 nan 8.150 nan 0.000 0.443 870 A N -0.206 122.288 122.820 -0.544 0.000 1.898 870 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 870 A C 2.233 179.632 177.584 -0.308 0.000 1.181 870 A CA 1.792 53.327 52.037 -0.836 0.000 0.620 870 A CB -0.507 18.066 19.000 -0.711 0.000 0.819 870 A HN 0.583 nan 8.150 nan 0.000 0.442 871 R N -0.122 120.265 120.500 -0.189 0.000 2.083 871 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 871 R C 1.252 177.511 176.300 -0.069 0.000 1.137 871 R CA 1.972 58.014 56.100 -0.098 0.000 0.951 871 R CB -0.443 29.816 30.300 -0.069 0.000 0.851 871 R HN 0.401 nan 8.270 nan 0.000 0.434 872 D N 0.253 120.615 120.400 -0.064 0.000 2.311 872 D HA -0.124 4.516 4.640 -0.000 0.000 0.212 872 D C 0.387 176.679 176.300 -0.012 0.000 0.972 872 D CA 0.918 54.900 54.000 -0.029 0.000 0.887 872 D CB -0.145 40.644 40.800 -0.018 0.000 0.915 872 D HN 0.334 nan 8.370 nan 0.000 0.497 873 N N 0.461 119.151 118.700 -0.017 0.000 2.275 873 N HA 0.048 4.788 4.740 -0.000 0.000 0.236 873 N C -0.192 175.332 175.510 0.022 0.000 1.154 873 N CA -0.067 53.001 53.050 0.031 0.000 0.866 873 N CB 0.761 39.316 38.487 0.114 0.000 1.093 873 N HN 0.126 nan 8.380 nan 0.000 0.515 874 K N 0.105 120.501 120.400 -0.005 0.000 3.020 874 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 874 K C -0.345 176.256 176.600 0.001 0.000 1.067 874 K CA 0.958 57.243 56.287 -0.004 0.000 0.780 874 K CB -0.661 31.843 32.500 0.007 0.000 1.220 874 K HN 0.148 nan 8.250 nan 0.000 0.483 875 K N -0.565 119.826 120.400 -0.015 0.000 2.166 875 K HA 0.320 4.640 4.320 -0.000 0.000 0.245 875 K C 0.979 177.559 176.600 -0.033 0.000 0.967 875 K CA -0.550 55.739 56.287 0.003 0.000 0.863 875 K CB 1.714 34.256 32.500 0.071 0.000 1.107 875 K HN -0.115 nan 8.250 nan 0.000 0.436 876 T N 0.131 114.684 114.554 -0.001 0.000 2.978 876 T HA 0.077 4.426 4.350 -0.000 0.000 0.248 876 T C 0.360 175.064 174.700 0.006 0.000 1.018 876 T CA 0.284 62.380 62.100 -0.008 0.000 1.026 876 T CB 0.389 69.258 68.868 0.002 0.000 1.032 876 T HN 0.323 nan 8.240 nan 0.000 0.485 877 R N 1.619 122.143 120.500 0.040 0.000 2.295 877 R HA 0.486 4.826 4.340 -0.000 0.000 0.324 877 R C -0.826 175.552 176.300 0.131 0.000 0.968 877 R CA -0.451 55.686 56.100 0.061 0.000 0.837 877 R CB 0.433 30.767 30.300 0.056 0.000 1.133 877 R HN 0.231 nan 8.270 nan 0.000 0.450 878 I N 6.601 127.247 120.570 0.128 0.000 2.648 878 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 878 I C 0.623 176.878 176.117 0.230 0.000 1.153 878 I CA 0.207 61.672 61.300 0.274 0.000 1.426 878 I CB 0.630 38.713 38.000 0.140 0.000 1.381 878 I HN 0.575 nan 8.210 nan 0.000 0.571 879 I N 3.507 124.202 120.570 0.209 0.000 3.108 879 I HA 0.481 4.651 4.170 -0.000 0.000 0.312 879 I C -2.374 173.681 176.117 -0.103 0.000 1.095 879 I CA -2.353 58.914 61.300 -0.055 0.000 1.000 879 I CB 1.396 39.293 38.000 -0.172 0.000 1.229 879 I HN 0.235 nan 8.210 nan 0.000 0.454 880 P HA -0.243 nan 4.420 nan 0.000 0.217 880 P C 1.563 178.815 177.300 -0.079 0.000 1.158 880 P CA 2.142 65.209 63.100 -0.056 0.000 0.887 880 P CB -0.071 31.601 31.700 -0.048 0.000 0.792 881 R N -0.765 119.644 120.500 -0.153 0.000 2.103 881 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 881 R C 2.069 178.319 176.300 -0.084 0.000 1.142 881 R CA 1.996 58.014 56.100 -0.138 0.000 0.960 881 R CB -1.273 28.914 30.300 -0.188 0.000 0.858 881 R HN 0.329 nan 8.270 nan 0.000 0.439 882 H N -0.013 119.057 119.070 0.000 0.000 2.319 882 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 882 H C 2.138 177.465 175.328 -0.002 0.000 1.092 882 H CA 1.683 57.731 56.048 -0.001 0.000 1.302 882 H CB -0.099 29.663 29.762 0.000 0.000 1.373 882 H HN 0.127 nan 8.280 nan 0.000 0.497 883 L N 0.341 121.627 121.223 0.104 0.000 2.013 883 L HA -0.281 4.058 4.340 -0.000 0.000 0.212 883 L C 2.754 179.645 176.870 0.034 0.000 1.073 883 L CA 1.597 56.471 54.840 0.055 0.000 0.753 883 L CB -0.411 41.667 42.059 0.032 0.000 0.890 883 L HN 0.315 nan 8.230 nan 0.000 0.432 884 Q N 0.506 120.317 119.800 0.019 0.000 2.061 884 Q HA -0.214 4.126 4.340 -0.000 0.000 0.204 884 Q C 2.138 178.150 176.000 0.019 0.000 0.984 884 Q CA 1.861 57.670 55.803 0.010 0.000 0.846 884 Q CB -0.404 28.332 28.738 -0.003 0.000 0.902 884 Q HN 0.459 nan 8.270 nan 0.000 0.421 885 L N -0.112 121.131 121.223 0.033 0.000 2.012 885 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 885 L C 2.522 179.410 176.870 0.030 0.000 1.073 885 L CA 1.171 56.033 54.840 0.037 0.000 0.748 885 L CB -0.926 41.171 42.059 0.063 0.000 0.891 885 L HN 0.393 nan 8.230 nan 0.000 0.431 886 A N -0.375 122.466 122.820 0.035 0.000 1.902 886 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 886 A C 2.312 179.901 177.584 0.009 0.000 1.181 886 A CA 1.801 53.850 52.037 0.020 0.000 0.623 886 A CB -0.718 18.294 19.000 0.021 0.000 0.818 886 A HN 0.213 nan 8.150 nan 0.000 0.443 887 V N -0.099 119.821 119.914 0.009 0.000 2.379 887 V HA -0.142 3.978 4.120 -0.000 0.000 0.245 887 V C 2.561 178.657 176.094 0.003 0.000 1.044 887 V CA 1.709 64.010 62.300 0.001 0.000 1.036 887 V CB -0.731 31.092 31.823 0.001 0.000 0.664 887 V HN 0.403 nan 8.190 nan 0.000 0.453 888 R N 0.587 121.091 120.500 0.006 0.000 2.189 888 R HA 0.031 4.371 4.340 -0.000 0.000 0.218 888 R C 1.698 178.002 176.300 0.006 0.000 1.074 888 R CA 0.559 56.662 56.100 0.006 0.000 0.991 888 R CB -0.900 29.404 30.300 0.006 0.000 0.883 888 R HN 0.491 nan 8.270 nan 0.000 0.457 889 N N 0.855 119.559 118.700 0.008 0.000 2.422 889 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 889 N C -0.471 175.042 175.510 0.005 0.000 1.080 889 N CA 0.304 53.358 53.050 0.007 0.000 0.893 889 N CB 0.219 38.712 38.487 0.009 0.000 0.973 889 N HN 0.178 nan 8.380 nan 0.000 0.456 890 D N 0.359 120.760 120.400 0.003 0.000 2.329 890 D HA 0.101 4.740 4.640 -0.000 0.000 0.232 890 D C 0.980 177.281 176.300 0.002 0.000 1.088 890 D CA -0.292 53.709 54.000 0.001 0.000 0.835 890 D CB 1.369 42.167 40.800 -0.003 0.000 1.078 890 D HN -0.087 nan 8.370 nan 0.000 0.495 891 E N 2.320 122.522 120.200 0.004 0.000 2.086 891 E HA -0.292 4.057 4.350 -0.000 0.000 0.205 891 E C 1.054 177.657 176.600 0.005 0.000 1.027 891 E CA 1.813 58.216 56.400 0.005 0.000 0.830 891 E CB 0.290 29.994 29.700 0.007 0.000 0.751 891 E HN 0.655 nan 8.360 nan 0.000 0.456 892 E N -0.150 120.053 120.200 0.005 0.000 2.076 892 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 892 E C 2.354 178.953 176.600 -0.002 0.000 0.979 892 E CA 0.599 57.002 56.400 0.006 0.000 0.807 892 E CB -0.061 29.647 29.700 0.013 0.000 0.761 892 E HN 0.273 nan 8.360 nan 0.000 0.454 893 L N 1.479 122.697 121.223 -0.009 0.000 2.042 893 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 893 L C 2.445 179.310 176.870 -0.008 0.000 1.076 893 L CA 1.174 56.004 54.840 -0.017 0.000 0.749 893 L CB -0.453 41.591 42.059 -0.024 0.000 0.893 893 L HN 0.182 nan 8.230 nan 0.000 0.432 894 N N 0.466 119.164 118.700 -0.003 0.000 2.149 894 N HA -0.254 4.486 4.740 -0.000 0.000 0.188 894 N C 1.798 177.309 175.510 0.001 0.000 1.019 894 N CA 1.550 54.600 53.050 -0.000 0.000 0.857 894 N CB -0.010 38.478 38.487 0.002 0.000 0.997 894 N HN 0.170 nan 8.380 nan 0.000 0.426 895 K N -0.403 119.998 120.400 0.002 0.000 2.031 895 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 895 K C 1.877 178.479 176.600 0.003 0.000 1.049 895 K CA 0.872 57.161 56.287 0.004 0.000 0.939 895 K CB -0.321 32.183 32.500 0.006 0.000 0.717 895 K HN 0.196 nan 8.250 nan 0.000 0.438 896 L N 1.294 122.518 121.223 0.002 0.000 2.129 896 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 896 L C 1.111 177.981 176.870 0.001 0.000 1.087 896 L CA 1.737 56.578 54.840 0.001 0.000 0.757 896 L CB -0.080 41.976 42.059 -0.005 0.000 0.896 896 L HN 0.209 nan 8.230 nan 0.000 0.434 897 L N -0.934 120.289 121.223 -0.000 0.000 3.141 897 L HA 0.298 4.638 4.340 -0.000 0.000 0.267 897 L C 1.838 178.709 176.870 0.003 0.000 1.281 897 L CA 0.239 55.080 54.840 0.001 0.000 1.037 897 L CB -0.256 41.803 42.059 -0.001 0.000 1.407 897 L HN 0.225 nan 8.230 nan 0.000 0.566 898 G N 0.212 109.014 108.800 0.003 0.000 2.470 898 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.220 898 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.220 898 G C 1.309 176.211 174.900 0.004 0.000 1.121 898 G CA 0.274 45.376 45.100 0.004 0.000 0.766 898 G HN 0.333 nan 8.290 nan 0.000 0.553 899 R N -0.313 120.190 120.500 0.005 0.000 2.748 899 R HA 0.354 4.694 4.340 -0.000 0.000 0.395 899 R C -1.100 175.203 176.300 0.006 0.000 1.128 899 R CA -0.137 55.967 56.100 0.005 0.000 1.042 899 R CB 1.339 31.642 30.300 0.006 0.000 1.392 899 R HN 0.130 nan 8.270 nan 0.000 0.582 900 V N 0.575 120.492 119.914 0.005 0.000 2.715 900 V HA 0.396 4.515 4.120 -0.000 0.000 0.310 900 V C 0.038 176.134 176.094 0.004 0.000 1.054 900 V CA -0.507 61.796 62.300 0.005 0.000 0.928 900 V CB 2.410 34.237 31.823 0.006 0.000 1.007 900 V HN 0.126 nan 8.190 nan 0.000 0.437 901 T N 5.282 119.838 114.554 0.003 0.000 2.791 901 T HA 0.578 4.928 4.350 -0.000 0.000 0.288 901 T C -0.298 174.403 174.700 0.001 0.000 0.999 901 T CA -0.104 61.997 62.100 0.001 0.000 0.952 901 T CB 0.760 69.628 68.868 0.001 0.000 0.938 901 T HN 0.374 nan 8.240 nan 0.000 0.444 902 I N 3.226 123.796 120.570 -0.001 0.000 2.291 902 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 902 I C 1.010 177.124 176.117 -0.006 0.000 1.064 902 I CA -0.747 60.551 61.300 -0.002 0.000 1.269 902 I CB 0.695 38.694 38.000 -0.002 0.000 1.418 902 I HN 0.679 nan 8.210 nan 0.000 0.485 903 A N 6.055 128.872 122.820 -0.006 0.000 2.540 903 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 903 A C 0.949 178.524 177.584 -0.015 0.000 1.061 903 A CA 0.114 52.146 52.037 -0.009 0.000 0.758 903 A CB 0.179 19.175 19.000 -0.007 0.000 0.991 903 A HN 0.822 nan 8.150 nan 0.000 0.502 904 Q N -0.085 119.705 119.800 -0.017 0.000 2.481 904 Q HA -0.199 4.140 4.340 -0.000 0.000 0.258 904 Q C 0.983 176.962 176.000 -0.036 0.000 0.961 904 Q CA 1.473 57.261 55.803 -0.026 0.000 1.121 904 Q CB -2.061 26.660 28.738 -0.029 0.000 1.503 904 Q HN 1.290 nan 8.270 nan 0.000 0.544 905 G N -0.921 107.863 108.800 -0.028 0.000 2.887 905 G HA2 0.388 4.348 3.960 -0.000 0.000 0.211 905 G HA3 0.388 4.348 3.960 -0.000 0.000 0.211 905 G C 0.911 175.796 174.900 -0.024 0.000 1.152 905 G CA 0.986 46.068 45.100 -0.030 0.000 0.769 905 G HN 0.887 nan 8.290 nan 0.000 0.541 906 G N -0.793 107.995 108.800 -0.019 0.000 2.601 906 G HA2 0.080 4.040 3.960 -0.000 0.000 0.252 906 G HA3 0.080 4.040 3.960 -0.000 0.000 0.252 906 G C 0.096 174.991 174.900 -0.008 0.000 1.294 906 G CA 0.789 45.881 45.100 -0.014 0.000 0.912 906 G HN 1.534 nan 8.290 nan 0.000 0.574 907 V N -2.729 117.182 119.914 -0.005 0.000 3.141 907 V HA 0.857 4.976 4.120 -0.000 0.000 0.312 907 V C 0.652 176.746 176.094 0.001 0.000 1.157 907 V CA -1.225 61.075 62.300 -0.001 0.000 1.041 907 V CB 1.664 33.486 31.823 -0.001 0.000 1.071 907 V HN 1.084 nan 8.190 nan 0.000 0.441 908 L N 1.280 122.505 121.223 0.003 0.000 2.418 908 L HA 0.479 4.819 4.340 -0.000 0.000 0.265 908 L C -2.132 174.741 176.870 0.005 0.000 1.143 908 L CA -1.406 53.437 54.840 0.006 0.000 0.809 908 L CB 0.806 42.869 42.059 0.007 0.000 1.124 908 L HN 0.508 nan 8.230 nan 0.000 0.456 909 P HA 0.182 nan 4.420 nan 0.000 0.271 909 P C -1.165 176.137 177.300 0.005 0.000 1.220 909 P CA 0.029 63.132 63.100 0.005 0.000 0.768 909 P CB 0.527 32.231 31.700 0.007 0.000 0.848 910 N N 2.807 121.509 118.700 0.004 0.000 3.063 910 N HA 0.226 4.966 4.740 -0.000 0.000 0.242 910 N C -1.915 173.597 175.510 0.003 0.000 1.146 910 N CA -0.215 52.837 53.050 0.003 0.000 0.974 910 N CB 0.427 38.916 38.487 0.003 0.000 1.584 910 N HN 0.117 nan 8.380 nan 0.000 0.636 911 I N 2.187 122.758 120.570 0.003 0.000 2.433 911 I HA 0.347 4.516 4.170 -0.000 0.000 0.292 911 I C 0.182 176.300 176.117 0.002 0.000 1.001 911 I CA -0.957 60.344 61.300 0.002 0.000 1.119 911 I CB 1.758 39.760 38.000 0.002 0.000 1.289 911 I HN 0.309 nan 8.210 nan 0.000 0.438 912 Q N 3.501 123.302 119.800 0.002 0.000 2.361 912 Q HA 0.096 4.436 4.340 -0.000 0.000 0.276 912 Q C 1.120 177.121 176.000 0.002 0.000 1.022 912 Q CA 0.158 55.962 55.803 0.002 0.000 0.898 912 Q CB 0.890 29.629 28.738 0.002 0.000 1.246 912 Q HN 0.707 nan 8.270 nan 0.000 0.410 913 S N 1.600 117.301 115.700 0.002 0.000 2.359 913 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 913 S C 1.847 176.448 174.600 0.002 0.000 1.039 913 S CA 1.691 59.892 58.200 0.002 0.000 1.042 913 S CB -0.488 62.713 63.200 0.002 0.000 0.915 913 S HN 0.698 nan 8.310 nan 0.000 0.439 914 V N 0.475 120.390 119.914 0.001 0.000 2.944 914 V HA -0.058 4.061 4.120 -0.000 0.000 0.265 914 V C 1.437 177.532 176.094 0.001 0.000 1.125 914 V CA 1.578 63.879 62.300 0.001 0.000 1.145 914 V CB -0.955 30.869 31.823 0.001 0.000 0.725 914 V HN 0.489 nan 8.190 nan 0.000 0.510 915 L N -0.739 120.485 121.223 0.001 0.000 2.513 915 L HA 0.339 4.679 4.340 -0.000 0.000 0.222 915 L C 1.096 177.967 176.870 0.001 0.000 1.096 915 L CA -0.049 54.792 54.840 0.001 0.000 0.857 915 L CB -0.058 42.001 42.059 0.001 0.000 1.026 915 L HN 0.258 nan 8.230 nan 0.000 0.469 916 L N 1.566 122.790 121.223 0.001 0.000 2.439 916 L HA 0.175 4.515 4.340 -0.000 0.000 0.269 916 L C -1.533 175.338 176.870 0.001 0.000 1.179 916 L CA -1.454 53.387 54.840 0.001 0.000 0.828 916 L CB -0.082 41.977 42.059 0.002 0.000 1.106 916 L HN -0.053 nan 8.230 nan 0.000 0.467 917 P HA 0.267 nan 4.420 nan 0.000 0.302 917 P C -0.660 176.641 177.300 0.001 0.000 1.307 917 P CA -0.527 62.574 63.100 0.001 0.000 0.754 917 P CB 0.784 32.485 31.700 0.001 0.000 1.298 918 K N -2.108 118.292 120.400 0.001 0.000 1.682 918 K HA -0.152 4.168 4.320 -0.000 0.000 0.585 918 K C 0.222 176.823 176.600 0.001 0.000 1.828 918 K CA 1.106 57.393 56.287 0.001 0.000 0.967 918 K CB -1.092 31.409 32.500 0.001 0.000 1.624 918 K HN 0.713 nan 8.250 nan 0.000 0.656 919 K N 0.343 120.743 120.400 0.001 0.000 2.433 919 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 919 K C -0.391 176.210 176.600 0.001 0.000 1.015 919 K CA -0.290 55.997 56.287 0.001 0.000 0.860 919 K CB 1.672 34.172 32.500 0.001 0.000 1.359 919 K HN 0.916 nan 8.250 nan 0.000 0.452 920 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 62.101 62.100 0.001 0.000 1.349 920 T CB 0.000 68.869 68.868 0.001 0.000 0.612 920 T HN 0.000 nan 8.240 nan 0.000 0.658