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 2q9v_1_A DATA FIRST_RESID 837 DATA SEQUENCE SMEQDIFLWR KETGFGFRIL GGNEPGEPIY IGHIVPLGAA DTDGRLRSGD DATA SEQUENCE ELISVDGTPV IGKSHQLVVQ LMQQAAKQGH VNLTVRQTRL 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 837 S HA 0.000 nan 4.470 nan 0.000 0.327 837 S C 0.000 174.604 174.600 0.006 0.000 1.055 837 S CA 0.000 58.207 58.200 0.011 0.000 1.107 837 S CB 0.000 63.212 63.200 0.020 0.000 0.593 838 M N -0.437 119.165 119.600 0.003 0.000 2.578 838 M HA 0.675 4.420 4.480 -1.225 0.000 0.276 838 M C -1.535 174.762 176.300 -0.005 0.000 1.245 838 M CA -0.662 54.638 55.300 -0.001 0.000 0.871 838 M CB 1.923 34.521 32.600 -0.003 0.000 1.722 838 M HN 0.634 nan 8.290 nan 0.000 0.473 839 E N 2.181 122.376 120.200 -0.009 0.000 2.316 839 E HA 0.287 3.902 4.350 -1.225 0.000 0.275 839 E C -0.932 175.658 176.600 -0.016 0.000 1.029 839 E CA -0.299 56.093 56.400 -0.014 0.000 0.871 839 E CB 0.948 30.638 29.700 -0.016 0.000 1.022 839 E HN 0.414 nan 8.360 nan 0.000 0.418 840 Q N 2.037 121.823 119.800 -0.022 0.000 2.359 840 Q HA 0.278 3.883 4.340 -1.225 0.000 0.274 840 Q C -1.361 174.622 176.000 -0.029 0.000 1.074 840 Q CA -0.805 54.984 55.803 -0.022 0.000 0.810 840 Q CB 2.308 31.033 28.738 -0.022 0.000 1.342 840 Q HN 0.429 nan 8.270 nan 0.000 0.427 841 D N 1.776 122.163 120.400 -0.022 0.000 2.225 841 D HA 0.480 4.385 4.640 -1.225 0.000 0.248 841 D C -0.426 175.866 176.300 -0.014 0.000 1.096 841 D CA -0.037 53.951 54.000 -0.020 0.000 0.863 841 D CB 1.018 41.812 40.800 -0.009 0.000 1.156 841 D HN 0.288 nan 8.370 nan 0.000 0.450 842 I N 2.967 123.520 120.570 -0.030 0.000 2.448 842 I HA 0.229 3.664 4.170 -1.225 0.000 0.281 842 I C -0.772 175.336 176.117 -0.016 0.000 1.027 842 I CA -0.948 60.335 61.300 -0.029 0.000 1.111 842 I CB 1.041 38.987 38.000 -0.090 0.000 1.236 842 I HN 0.190 nan 8.210 nan 0.000 0.452 843 F N 7.842 127.728 119.950 -0.107 0.000 2.410 843 F HA 0.631 4.433 4.527 -1.208 0.000 0.348 843 F C -0.972 174.762 175.800 -0.110 0.000 1.106 843 F CA -0.238 57.677 58.000 -0.142 0.000 1.163 843 F CB 0.696 39.584 39.000 -0.185 0.000 1.129 843 F HN 0.223 nan 8.300 nan 0.000 0.516 844 L N 6.164 126.888 121.223 -0.832 0.000 2.385 844 L HA 0.309 3.914 4.340 -1.225 0.000 0.273 844 L C -1.290 175.238 176.870 -0.570 0.000 0.990 844 L CA -0.795 53.792 54.840 -0.422 0.000 0.821 844 L CB 1.667 43.691 42.059 -0.059 0.000 1.279 844 L HN 0.679 nan 8.230 nan 0.000 0.412 845 W N 2.769 124.003 121.300 -0.109 0.000 2.266 845 W HA 0.364 4.296 4.660 -1.213 0.000 0.317 845 W C 0.782 177.332 176.519 0.052 0.000 1.310 845 W CA -0.175 57.197 57.345 0.045 0.000 1.207 845 W CB 0.629 30.161 29.460 0.119 0.000 1.199 845 W HN 0.371 nan 8.180 nan 0.000 0.544 846 R N 2.712 123.340 120.500 0.214 0.000 2.590 846 R HA 0.143 3.748 4.340 -1.225 0.000 0.274 846 R C 0.227 176.468 176.300 -0.098 0.000 1.061 846 R CA 0.077 55.980 56.100 -0.328 0.000 1.081 846 R CB 0.523 30.406 30.300 -0.695 0.000 0.984 846 R HN 0.242 nan 8.270 nan 0.000 0.448 847 K N 1.781 122.090 120.400 -0.152 0.000 2.210 847 K HA 0.068 3.653 4.320 -1.225 0.000 0.236 847 K C 0.909 177.444 176.600 -0.107 0.000 1.016 847 K CA -0.487 55.757 56.287 -0.072 0.000 0.913 847 K CB 1.298 33.781 32.500 -0.028 0.000 1.141 847 K HN 0.846 nan 8.250 nan 0.000 0.462 848 E N 0.487 120.648 120.200 -0.065 0.000 2.160 848 E HA -0.187 3.428 4.350 -1.225 0.000 0.195 848 E C 1.345 177.906 176.600 -0.066 0.000 0.991 848 E CA 1.898 58.261 56.400 -0.061 0.000 0.810 848 E CB -0.082 29.596 29.700 -0.038 0.000 0.742 848 E HN 0.729 nan 8.360 nan 0.000 0.466 849 T N -2.556 111.963 114.554 -0.059 0.000 3.148 849 T HA 0.347 3.963 4.350 -1.225 0.000 0.253 849 T C 0.963 175.617 174.700 -0.077 0.000 1.134 849 T CA 0.234 62.304 62.100 -0.049 0.000 1.051 849 T CB 0.326 69.181 68.868 -0.022 0.000 0.959 849 T HN 0.389 nan 8.240 nan 0.000 0.525 850 G N 1.018 109.726 108.800 -0.153 0.000 2.451 850 G HA2 -0.119 3.106 3.960 -1.225 0.000 0.208 850 G HA3 -0.119 3.106 3.960 -1.225 0.000 0.208 850 G C 0.003 174.715 174.900 -0.314 0.000 1.248 850 G CA -0.276 44.666 45.100 -0.263 0.000 0.989 850 G HN 0.232 nan 8.290 nan 0.000 0.559 851 F N 1.500 121.457 119.950 0.010 0.000 2.530 851 F HA 0.399 4.222 4.527 -1.173 0.000 0.292 851 F C 2.258 178.146 175.800 0.146 0.000 1.109 851 F CA 1.334 59.392 58.000 0.096 0.000 1.450 851 F CB 0.452 39.550 39.000 0.165 0.000 1.114 851 F HN 1.773 nan 8.300 nan 0.000 0.560 852 G N 1.423 110.343 108.800 0.199 0.000 2.248 852 G HA2 -0.280 2.945 3.960 -1.225 0.000 0.263 852 G HA3 -0.280 2.945 3.960 -1.225 0.000 0.263 852 G C -0.354 174.667 174.900 0.202 0.000 1.082 852 G CA 0.166 45.347 45.100 0.134 0.000 0.863 852 G HN 0.452 nan 8.290 nan 0.000 0.495 853 F N -1.466 118.513 119.950 0.050 0.000 2.619 853 F HA 0.894 5.384 4.527 -0.062 0.000 0.308 853 F C -0.365 175.462 175.800 0.044 0.000 1.097 853 F CA -2.026 55.980 58.000 0.010 0.000 0.953 853 F CB 1.090 40.089 39.000 -0.001 0.000 1.287 853 F HN 0.077 nan 8.300 nan 0.000 0.446 854 R N 2.435 123.008 120.500 0.122 0.000 2.782 854 R HA 0.662 4.267 4.340 -1.225 0.000 0.258 854 R C -1.055 175.356 176.300 0.185 0.000 1.055 854 R CA -0.999 55.139 56.100 0.062 0.000 1.065 854 R CB 1.921 32.290 30.300 0.114 0.000 1.172 854 R HN 0.676 nan 8.270 nan 0.000 0.510 855 I N 1.925 122.565 120.570 0.117 0.000 2.689 855 I HA 0.447 3.882 4.170 -1.225 0.000 0.299 855 I C -0.214 175.962 176.117 0.099 0.000 1.059 855 I CA -0.788 60.600 61.300 0.146 0.000 1.055 855 I CB 1.925 40.003 38.000 0.130 0.000 1.243 855 I HN 0.311 nan 8.210 nan 0.000 0.425 856 L N 2.817 124.113 121.223 0.123 0.000 2.341 856 L HA 0.853 4.458 4.340 -1.225 0.000 0.267 856 L C 0.597 177.527 176.870 0.099 0.000 1.009 856 L CA -0.390 54.512 54.840 0.103 0.000 0.819 856 L CB 1.843 43.990 42.059 0.147 0.000 1.323 856 L HN 0.861 nan 8.230 nan 0.000 0.425 857 G N 0.600 109.433 108.800 0.055 0.000 2.642 857 G HA2 0.103 3.328 3.960 -1.225 0.000 0.231 857 G HA3 0.103 3.328 3.960 -1.225 0.000 0.231 857 G C 0.611 175.516 174.900 0.009 0.000 1.338 857 G CA -0.159 44.967 45.100 0.043 0.000 0.883 857 G HN 1.627 nan 8.290 nan 0.000 0.570 858 G N -0.986 107.825 108.800 0.019 0.000 2.258 858 G HA2 -0.330 2.895 3.960 -1.225 0.000 0.274 858 G HA3 -0.330 2.895 3.960 -1.225 0.000 0.274 858 G C 1.038 176.016 174.900 0.130 0.000 1.021 858 G CA 1.353 46.490 45.100 0.062 0.000 0.798 858 G HN 1.255 nan 8.290 nan 0.000 0.507 859 N N 0.556 119.289 118.700 0.055 0.000 2.309 859 N HA -0.013 3.992 4.740 -1.225 0.000 0.182 859 N C 1.078 176.657 175.510 0.115 0.000 1.018 859 N CA 1.699 54.787 53.050 0.064 0.000 0.876 859 N CB 0.116 38.590 38.487 -0.021 0.000 0.972 859 N HN 0.953 nan 8.380 nan 0.000 0.434 860 E N 0.377 120.620 120.200 0.072 0.000 2.343 860 E HA 0.464 4.079 4.350 -1.225 0.000 0.270 860 E C -3.087 173.536 176.600 0.039 0.000 0.895 860 E CA -2.358 54.075 56.400 0.054 0.000 0.767 860 E CB 1.874 31.595 29.700 0.035 0.000 1.248 860 E HN -0.223 nan 8.360 nan 0.000 0.440 861 P HA 0.078 nan 4.420 nan 0.000 0.264 861 P C 0.619 177.923 177.300 0.007 0.000 1.193 861 P CA 1.516 64.623 63.100 0.012 0.000 0.763 861 P CB 0.681 32.384 31.700 0.005 0.000 0.810 862 G N 2.072 110.872 108.800 -0.001 0.000 2.279 862 G HA2 -0.233 2.992 3.960 -1.225 0.000 0.223 862 G HA3 -0.233 2.992 3.960 -1.225 0.000 0.223 862 G C 0.208 175.105 174.900 -0.005 0.000 1.015 862 G CA -0.228 44.870 45.100 -0.004 0.000 0.621 862 G HN 0.625 nan 8.290 nan 0.000 0.506 863 E N 2.625 122.827 120.200 0.003 0.000 2.299 863 E HA 0.427 4.042 4.350 -1.225 0.000 0.272 863 E C -2.106 174.474 176.600 -0.032 0.000 1.043 863 E CA -1.740 54.663 56.400 0.006 0.000 0.895 863 E CB 0.758 30.472 29.700 0.023 0.000 1.011 863 E HN 0.201 nan 8.360 nan 0.000 0.432 864 P HA 0.008 nan 4.420 nan 0.000 0.267 864 P C -0.716 176.378 177.300 -0.344 0.000 1.200 864 P CA 0.422 63.374 63.100 -0.246 0.000 0.772 864 P CB 0.465 31.966 31.700 -0.331 0.000 0.855 865 I N 2.958 123.284 120.570 -0.406 0.000 2.336 865 I HA 0.312 3.747 4.170 -1.225 0.000 0.292 865 I C -0.252 175.605 176.117 -0.432 0.000 0.991 865 I CA -0.508 60.632 61.300 -0.267 0.000 1.227 865 I CB 0.575 38.511 38.000 -0.107 0.000 1.366 865 I HN 0.293 nan 8.210 nan 0.000 0.466 866 Y N 5.287 125.606 120.300 0.032 0.000 2.562 866 Y HA 0.471 4.277 4.550 -1.241 0.000 0.343 866 Y C 0.113 176.044 175.900 0.052 0.000 1.025 866 Y CA -1.205 56.912 58.100 0.028 0.000 1.082 866 Y CB 1.308 39.780 38.460 0.021 0.000 1.264 866 Y HN 0.222 nan 8.280 nan 0.000 0.478 867 I N 2.261 122.962 120.570 0.218 0.000 2.533 867 I HA 0.125 3.560 4.170 -1.225 0.000 0.284 867 I C 0.882 177.103 176.117 0.174 0.000 1.109 867 I CA 0.331 61.734 61.300 0.171 0.000 1.412 867 I CB -0.087 37.948 38.000 0.058 0.000 1.396 867 I HN 0.868 nan 8.210 nan 0.000 0.543 868 G N 5.989 114.902 108.800 0.189 0.000 3.182 868 G HA2 0.041 3.266 3.960 -1.225 0.000 0.167 868 G HA3 0.041 3.266 3.960 -1.225 0.000 0.167 868 G C 0.117 175.122 174.900 0.175 0.000 1.537 868 G CA -0.250 44.947 45.100 0.160 0.000 1.046 868 G HN 0.707 nan 8.290 nan 0.000 0.580 869 H N 0.103 119.224 119.070 0.085 0.000 2.964 869 H HA 0.138 3.965 4.556 -1.215 0.000 0.328 869 H C -0.402 174.995 175.328 0.114 0.000 1.030 869 H CA 0.222 56.315 56.048 0.075 0.000 1.445 869 H CB 0.268 30.060 29.762 0.050 0.000 1.449 869 H HN 0.002 nan 8.280 nan 0.000 0.581 870 I N 6.581 126.906 120.570 -0.409 0.000 2.312 870 I HA 0.021 3.456 4.170 -1.225 0.000 0.290 870 I C 0.056 175.815 176.117 -0.596 0.000 1.008 870 I CA -0.812 60.302 61.300 -0.310 0.000 1.226 870 I CB 1.616 39.556 38.000 -0.099 0.000 1.371 870 I HN 0.319 nan 8.210 nan 0.000 0.468 871 V N 9.272 128.966 119.914 -0.366 0.000 2.450 871 V HA 0.052 3.437 4.120 -1.225 0.000 0.281 871 V C -1.942 174.112 176.094 -0.066 0.000 1.019 871 V CA -1.129 61.060 62.300 -0.185 0.000 1.062 871 V CB -0.035 31.784 31.823 -0.008 0.000 0.979 871 V HN 0.579 nan 8.190 nan 0.000 0.477 872 P HA 0.117 nan 4.420 nan 0.000 0.264 872 P C 0.761 178.075 177.300 0.023 0.000 1.183 872 P CA 0.258 63.368 63.100 0.016 0.000 0.763 872 P CB 0.215 31.943 31.700 0.047 0.000 0.807 873 L N -0.719 120.517 121.223 0.021 0.000 5.051 873 L HA -0.255 3.350 4.340 -1.225 0.000 0.432 873 L C 1.140 178.027 176.870 0.029 0.000 1.055 873 L CA 0.859 55.714 54.840 0.025 0.000 1.095 873 L CB -2.323 39.750 42.059 0.024 0.000 1.957 873 L HN 0.583 nan 8.230 nan 0.000 0.727 874 G N -0.831 107.988 108.800 0.032 0.000 2.588 874 G HA2 0.477 3.702 3.960 -1.225 0.000 0.278 874 G HA3 0.477 3.702 3.960 -1.225 0.000 0.278 874 G C 1.102 176.041 174.900 0.066 0.000 1.307 874 G CA 0.246 45.373 45.100 0.045 0.000 1.016 874 G HN 0.225 nan 8.290 nan 0.000 0.503 875 A N -0.256 122.620 122.820 0.093 0.000 1.883 875 A HA 0.083 3.668 4.320 -1.225 0.000 0.217 875 A C 2.767 180.427 177.584 0.127 0.000 1.186 875 A CA 2.859 54.970 52.037 0.123 0.000 0.624 875 A CB -1.018 18.082 19.000 0.168 0.000 0.822 875 A HN 1.308 nan 8.150 nan 0.000 0.444 876 A N -0.296 122.616 122.820 0.152 0.000 1.877 876 A HA -0.179 3.406 4.320 -1.225 0.000 0.216 876 A C 1.869 179.477 177.584 0.041 0.000 1.186 876 A CA 2.184 54.273 52.037 0.086 0.000 0.620 876 A CB -0.755 18.306 19.000 0.100 0.000 0.822 876 A HN 0.543 nan 8.150 nan 0.000 0.443 877 D N -0.773 119.652 120.400 0.042 0.000 2.104 877 D HA -0.127 3.778 4.640 -1.225 0.000 0.194 877 D C 1.956 178.271 176.300 0.026 0.000 0.994 877 D CA 2.125 56.136 54.000 0.020 0.000 0.830 877 D CB -0.272 40.535 40.800 0.011 0.000 0.959 877 D HN 0.361 nan 8.370 nan 0.000 0.452 878 T N -0.053 114.524 114.554 0.040 0.000 2.746 878 T HA -0.168 3.447 4.350 -1.225 0.000 0.267 878 T C 1.560 176.287 174.700 0.046 0.000 1.039 878 T CA 1.315 63.441 62.100 0.042 0.000 1.142 878 T CB -0.440 68.458 68.868 0.050 0.000 0.866 878 T HN 0.321 nan 8.240 nan 0.000 0.444 879 D N 0.649 121.081 120.400 0.053 0.000 2.144 879 D HA -0.126 3.779 4.640 -1.225 0.000 0.199 879 D C 1.953 178.271 176.300 0.031 0.000 0.984 879 D CA 1.509 55.540 54.000 0.051 0.000 0.834 879 D CB -0.265 40.566 40.800 0.053 0.000 0.955 879 D HN 0.538 nan 8.370 nan 0.000 0.465 880 G N 0.695 109.506 108.800 0.018 0.000 2.241 880 G HA2 -0.331 2.894 3.960 -1.225 0.000 0.244 880 G HA3 -0.331 2.894 3.960 -1.225 0.000 0.244 880 G C 1.434 176.332 174.900 -0.004 0.000 0.998 880 G CA 0.497 45.603 45.100 0.009 0.000 0.621 880 G HN 0.394 nan 8.290 nan 0.000 0.519 881 R N -0.744 119.749 120.500 -0.011 0.000 2.080 881 R HA 0.302 3.907 4.340 -1.225 0.000 0.222 881 R C 1.251 177.526 176.300 -0.043 0.000 1.107 881 R CA 0.525 56.612 56.100 -0.022 0.000 0.980 881 R CB -0.101 30.187 30.300 -0.021 0.000 0.879 881 R HN 0.365 nan 8.270 nan 0.000 0.439 882 L N 1.955 123.136 121.223 -0.070 0.000 2.453 882 L HA 0.072 3.677 4.340 -1.225 0.000 0.272 882 L C -0.302 176.528 176.870 -0.067 0.000 1.182 882 L CA 0.788 55.564 54.840 -0.107 0.000 0.858 882 L CB 0.472 42.412 42.059 -0.198 0.000 1.120 882 L HN 0.019 nan 8.230 nan 0.000 0.474 883 R N 3.035 123.502 120.500 -0.054 0.000 2.686 883 R HA 0.431 4.036 4.340 -1.225 0.000 0.283 883 R C -0.553 175.743 176.300 -0.008 0.000 0.978 883 R CA -0.894 55.191 56.100 -0.024 0.000 0.897 883 R CB 1.704 31.995 30.300 -0.014 0.000 1.192 883 R HN 0.618 nan 8.270 nan 0.000 0.457 884 S N 0.612 116.317 115.700 0.009 0.000 2.546 884 S HA 0.215 3.950 4.470 -1.225 0.000 0.290 884 S C 1.258 175.869 174.600 0.018 0.000 1.290 884 S CA 1.130 59.349 58.200 0.032 0.000 1.069 884 S CB 0.838 64.062 63.200 0.041 0.000 0.846 884 S HN 0.974 nan 8.310 nan 0.000 0.495 885 G N 2.857 111.677 108.800 0.033 0.000 2.234 885 G HA2 -0.206 3.019 3.960 -1.225 0.000 0.235 885 G HA3 -0.206 3.019 3.960 -1.225 0.000 0.235 885 G C -0.325 174.636 174.900 0.102 0.000 0.997 885 G CA -0.181 44.910 45.100 -0.014 0.000 0.623 885 G HN 0.652 nan 8.290 nan 0.000 0.514 886 D N 1.373 121.833 120.400 0.100 0.000 2.488 886 D HA 0.342 4.247 4.640 -1.225 0.000 0.238 886 D C 0.611 177.029 176.300 0.198 0.000 1.138 886 D CA 0.363 54.425 54.000 0.103 0.000 0.873 886 D CB 0.831 41.640 40.800 0.015 0.000 1.183 886 D HN 0.554 nan 8.370 nan 0.000 0.458 887 E N 1.890 122.191 120.200 0.168 0.000 2.259 887 E HA 0.166 3.781 4.350 -1.225 0.000 0.281 887 E C -0.680 175.885 176.600 -0.059 0.000 1.037 887 E CA -0.813 55.595 56.400 0.013 0.000 0.854 887 E CB 0.684 30.352 29.700 -0.052 0.000 1.051 887 E HN 0.195 nan 8.360 nan 0.000 0.409 888 L N 6.983 128.147 121.223 -0.098 0.000 2.360 888 L HA 0.151 3.756 4.340 -1.225 0.000 0.276 888 L C 0.545 177.362 176.870 -0.088 0.000 1.121 888 L CA 0.515 55.308 54.840 -0.078 0.000 0.845 888 L CB 0.807 42.839 42.059 -0.045 0.000 1.143 888 L HN 0.717 nan 8.230 nan 0.000 0.452 889 I N 0.596 121.125 120.570 -0.067 0.000 4.124 889 I HA 0.367 3.802 4.170 -1.225 0.000 0.311 889 I C 0.168 176.258 176.117 -0.045 0.000 1.259 889 I CA 0.247 61.512 61.300 -0.058 0.000 1.315 889 I CB 0.447 38.417 38.000 -0.049 0.000 1.223 889 I HN 0.606 nan 8.210 nan 0.000 0.441 890 S N 0.606 116.280 115.700 -0.043 0.000 2.550 890 S HA 0.738 4.473 4.470 -1.225 0.000 0.270 890 S C -1.029 173.547 174.600 -0.040 0.000 1.145 890 S CA -0.533 57.645 58.200 -0.036 0.000 0.852 890 S CB 2.550 65.732 63.200 -0.029 0.000 1.119 890 S HN 0.014 nan 8.310 nan 0.000 0.465 891 V N 2.377 122.271 119.914 -0.033 0.000 2.483 891 V HA 0.457 3.842 4.120 -1.225 0.000 0.297 891 V C -0.801 175.277 176.094 -0.027 0.000 1.027 891 V CA -0.523 61.753 62.300 -0.040 0.000 0.855 891 V CB 1.205 33.008 31.823 -0.035 0.000 0.995 891 V HN 1.101 nan 8.190 nan 0.000 0.424 892 D N 4.338 124.726 120.400 -0.021 0.000 2.701 892 D HA -0.205 3.700 4.640 -1.225 0.000 0.235 892 D C 1.358 177.663 176.300 0.009 0.000 1.155 892 D CA 1.870 55.876 54.000 0.010 0.000 0.649 892 D CB -1.000 39.809 40.800 0.016 0.000 1.050 892 D HN 1.436 nan 8.370 nan 0.000 0.425 893 G N -1.586 107.214 108.800 -0.001 0.000 2.225 893 G HA2 -0.324 2.901 3.960 -1.225 0.000 0.254 893 G HA3 -0.324 2.901 3.960 -1.225 0.000 0.254 893 G C 0.534 175.430 174.900 -0.008 0.000 0.988 893 G CA 0.513 45.611 45.100 -0.003 0.000 0.625 893 G HN 0.516 nan 8.290 nan 0.000 0.527 894 T N 4.024 118.572 114.554 -0.010 0.000 2.729 894 T HA 0.518 4.133 4.350 -1.225 0.000 0.296 894 T C -2.298 172.391 174.700 -0.018 0.000 0.928 894 T CA -0.699 61.393 62.100 -0.013 0.000 1.045 894 T CB 1.841 70.701 68.868 -0.013 0.000 0.902 894 T HN 0.118 nan 8.240 nan 0.000 0.500 895 P HA 0.093 nan 4.420 nan 0.000 0.267 895 P C 0.744 178.030 177.300 -0.024 0.000 1.205 895 P CA -0.256 62.831 63.100 -0.022 0.000 0.765 895 P CB 0.532 32.220 31.700 -0.020 0.000 0.828 896 V N 1.056 120.953 119.914 -0.028 0.000 3.528 896 V HA 0.269 3.654 4.120 -1.225 0.000 0.294 896 V C 0.704 176.777 176.094 -0.036 0.000 1.404 896 V CA -0.015 62.268 62.300 -0.028 0.000 1.065 896 V CB -0.908 30.901 31.823 -0.025 0.000 0.904 896 V HN 0.270 nan 8.190 nan 0.000 0.435 897 I N 3.224 123.771 120.570 -0.039 0.000 2.742 897 I HA 0.369 3.804 4.170 -1.225 0.000 0.287 897 I C 1.638 177.735 176.117 -0.034 0.000 1.186 897 I CA 1.617 62.890 61.300 -0.044 0.000 1.417 897 I CB 0.125 38.102 38.000 -0.039 0.000 1.377 897 I HN 0.529 nan 8.210 nan 0.000 0.556 898 G N 4.491 113.270 108.800 -0.036 0.000 2.184 898 G HA2 -0.233 2.992 3.960 -1.225 0.000 0.264 898 G HA3 -0.233 2.992 3.960 -1.225 0.000 0.264 898 G C 0.377 175.267 174.900 -0.016 0.000 0.975 898 G CA -0.110 44.976 45.100 -0.023 0.000 0.642 898 G HN 0.499 nan 8.290 nan 0.000 0.536 899 K N 0.514 120.903 120.400 -0.018 0.000 2.132 899 K HA 0.643 4.228 4.320 -1.225 0.000 0.241 899 K C 0.668 177.268 176.600 -0.001 0.000 1.000 899 K CA -0.204 56.075 56.287 -0.013 0.000 0.911 899 K CB 1.216 33.705 32.500 -0.019 0.000 1.093 899 K HN 0.223 nan 8.250 nan 0.000 0.460 900 S N -0.107 115.591 115.700 -0.004 0.000 2.579 900 S HA -0.026 3.709 4.470 -1.225 0.000 0.275 900 S C 1.424 176.029 174.600 0.009 0.000 1.345 900 S CA 0.142 58.347 58.200 0.010 0.000 1.031 900 S CB 0.167 63.341 63.200 -0.043 0.000 0.892 900 S HN 0.707 nan 8.310 nan 0.000 0.529 901 H N 2.144 121.208 119.070 -0.009 0.000 2.489 901 H HA -0.027 3.791 4.556 -1.231 0.000 0.293 901 H C 1.671 176.995 175.328 -0.006 0.000 1.066 901 H CA 1.730 57.774 56.048 -0.006 0.000 1.305 901 H CB -0.195 29.567 29.762 0.001 0.000 1.386 901 H HN 0.713 nan 8.280 nan 0.000 0.551 902 Q N -0.025 119.421 119.800 -0.591 0.000 2.170 902 Q HA -0.097 3.509 4.340 -1.225 0.000 0.203 902 Q C 2.074 177.966 176.000 -0.180 0.000 0.976 902 Q CA 1.207 56.755 55.803 -0.425 0.000 0.858 902 Q CB -0.046 28.490 28.738 -0.336 0.000 0.907 902 Q HN 0.470 nan 8.270 nan 0.000 0.433 903 L N -0.092 121.060 121.223 -0.119 0.000 2.072 903 L HA -0.110 3.495 4.340 -1.225 0.000 0.205 903 L C 2.010 178.853 176.870 -0.045 0.000 1.079 903 L CA 1.383 56.184 54.840 -0.065 0.000 0.752 903 L CB -0.410 41.623 42.059 -0.044 0.000 0.906 903 L HN -0.032 nan 8.230 nan 0.000 0.436 904 V N -1.126 118.770 119.914 -0.031 0.000 2.407 904 V HA -0.258 3.127 4.120 -1.225 0.000 0.248 904 V C 2.561 178.650 176.094 -0.009 0.000 1.055 904 V CA 1.519 63.818 62.300 -0.002 0.000 1.049 904 V CB -0.654 31.192 31.823 0.039 0.000 0.662 904 V HN 0.334 nan 8.190 nan 0.000 0.455 905 V N -0.287 119.612 119.914 -0.025 0.000 2.282 905 V HA -0.318 3.067 4.120 -1.225 0.000 0.249 905 V C 2.659 178.736 176.094 -0.027 0.000 1.057 905 V CA 2.056 64.342 62.300 -0.025 0.000 1.032 905 V CB -0.730 31.060 31.823 -0.054 0.000 0.645 905 V HN 0.532 nan 8.190 nan 0.000 0.447 906 Q N -0.529 119.247 119.800 -0.039 0.000 2.050 906 Q HA -0.141 3.464 4.340 -1.225 0.000 0.202 906 Q C 2.302 178.289 176.000 -0.021 0.000 0.980 906 Q CA 1.660 57.446 55.803 -0.029 0.000 0.840 906 Q CB -0.461 28.256 28.738 -0.034 0.000 0.898 906 Q HN 0.573 nan 8.270 nan 0.000 0.424 907 L N -0.219 120.990 121.223 -0.022 0.000 2.056 907 L HA -0.152 3.453 4.340 -1.225 0.000 0.207 907 L C 2.350 179.206 176.870 -0.024 0.000 1.078 907 L CA 0.755 55.582 54.840 -0.022 0.000 0.749 907 L CB -0.337 41.708 42.059 -0.023 0.000 0.901 907 L HN 0.212 nan 8.230 nan 0.000 0.433 908 M N -0.950 118.638 119.600 -0.020 0.000 2.349 908 M HA -0.129 3.616 4.480 -1.225 0.000 0.266 908 M C 2.180 178.494 176.300 0.024 0.000 1.076 908 M CA 1.202 56.494 55.300 -0.014 0.000 1.126 908 M CB -0.839 31.742 32.600 -0.033 0.000 1.392 908 M HN 0.202 nan 8.290 nan 0.000 0.440 909 Q N 0.908 120.713 119.800 0.008 0.000 2.084 909 Q HA -0.231 3.374 4.340 -1.225 0.000 0.202 909 Q C 2.052 178.062 176.000 0.016 0.000 0.978 909 Q CA 2.002 57.813 55.803 0.012 0.000 0.844 909 Q CB -0.177 28.561 28.738 -0.001 0.000 0.898 909 Q HN 0.405 nan 8.270 nan 0.000 0.426 910 Q N -0.404 119.398 119.800 0.004 0.000 2.119 910 Q HA 0.016 3.621 4.340 -1.225 0.000 0.201 910 Q C 1.830 177.824 176.000 -0.010 0.000 0.972 910 Q CA 1.852 57.652 55.803 -0.005 0.000 0.847 910 Q CB -0.692 28.038 28.738 -0.013 0.000 0.903 910 Q HN 0.437 nan 8.270 nan 0.000 0.433 911 A N 0.457 123.279 122.820 0.003 0.000 1.908 911 A HA -0.075 3.510 4.320 -1.225 0.000 0.218 911 A C 2.302 180.025 177.584 0.231 0.000 1.181 911 A CA 1.983 54.041 52.037 0.035 0.000 0.627 911 A CB -1.202 17.758 19.000 -0.066 0.000 0.818 911 A HN 0.526 nan 8.150 nan 0.000 0.445 912 A N -0.321 122.636 122.820 0.228 0.000 1.877 912 A HA -0.171 3.414 4.320 -1.225 0.000 0.216 912 A C 2.259 179.862 177.584 0.031 0.000 1.186 912 A CA 2.561 54.674 52.037 0.127 0.000 0.620 912 A CB -0.754 18.288 19.000 0.070 0.000 0.822 912 A HN 0.490 nan 8.150 nan 0.000 0.443 913 K N 0.232 120.645 120.400 0.021 0.000 2.032 913 K HA -0.191 3.394 4.320 -1.225 0.000 0.209 913 K C 2.344 178.944 176.600 0.000 0.000 1.048 913 K CA 2.010 58.300 56.287 0.005 0.000 0.927 913 K CB -0.730 31.773 32.500 0.004 0.000 0.712 913 K HN 0.916 nan 8.250 nan 0.000 0.441 914 Q N -1.259 118.514 119.800 -0.045 0.000 2.389 914 Q HA 0.117 3.722 4.340 -1.225 0.000 0.204 914 Q C 1.410 177.386 176.000 -0.039 0.000 0.944 914 Q CA 1.121 56.868 55.803 -0.093 0.000 0.908 914 Q CB 0.061 28.618 28.738 -0.302 0.000 1.002 914 Q HN 0.607 nan 8.270 nan 0.000 0.493 915 G N 1.679 110.481 108.800 0.004 0.000 2.147 915 G HA2 -0.281 2.944 3.960 -1.225 0.000 0.244 915 G HA3 -0.281 2.944 3.960 -1.225 0.000 0.244 915 G C -0.153 174.931 174.900 0.308 0.000 1.005 915 G CA 0.597 45.774 45.100 0.128 0.000 0.713 915 G HN 0.922 nan 8.290 nan 0.000 0.515 916 H N -3.838 115.407 119.070 0.291 0.000 2.967 916 H HA 0.824 4.641 4.556 -1.231 0.000 0.318 916 H C -1.327 173.978 175.328 -0.039 0.000 1.375 916 H CA -0.754 55.332 56.048 0.063 0.000 1.132 916 H CB 1.707 31.224 29.762 -0.409 0.000 1.848 916 H HN 0.923 nan 8.280 nan 0.000 0.524 917 V N 0.944 120.688 119.914 -0.284 0.000 3.048 917 V HA 0.465 3.850 4.120 -1.225 0.000 0.303 917 V C -1.471 174.416 176.094 -0.346 0.000 1.214 917 V CA -0.670 61.419 62.300 -0.352 0.000 0.984 917 V CB 2.366 33.755 31.823 -0.723 0.000 1.054 917 V HN 1.061 nan 8.190 nan 0.000 0.430 918 N N 4.532 123.170 118.700 -0.104 0.000 2.524 918 N HA 0.556 4.561 4.740 -1.225 0.000 0.261 918 N C -1.378 174.090 175.510 -0.070 0.000 0.998 918 N CA -0.327 52.718 53.050 -0.008 0.000 0.915 918 N CB 0.988 39.564 38.487 0.148 0.000 1.187 918 N HN 0.640 nan 8.380 nan 0.000 0.507 919 L N 2.305 123.455 121.223 -0.122 0.000 2.275 919 L HA 0.468 4.073 4.340 -1.225 0.000 0.288 919 L C 0.135 176.949 176.870 -0.093 0.000 1.046 919 L CA -0.637 54.121 54.840 -0.136 0.000 0.805 919 L CB 1.495 43.411 42.059 -0.239 0.000 1.193 919 L HN 0.383 nan 8.230 nan 0.000 0.426 920 T N 3.312 117.823 114.554 -0.071 0.000 2.744 920 T HA 0.497 4.112 4.350 -1.225 0.000 0.291 920 T C -0.042 174.620 174.700 -0.065 0.000 0.957 920 T CA -0.504 61.563 62.100 -0.056 0.000 1.002 920 T CB 1.188 70.032 68.868 -0.040 0.000 0.919 920 T HN 0.402 nan 8.240 nan 0.000 0.468 921 V N 1.558 121.435 119.914 -0.062 0.000 2.914 921 V HA 0.663 4.048 4.120 -1.225 0.000 0.314 921 V C -0.382 175.693 176.094 -0.032 0.000 1.084 921 V CA -1.584 60.683 62.300 -0.055 0.000 0.963 921 V CB 1.909 33.688 31.823 -0.074 0.000 1.025 921 V HN 0.702 nan 8.190 nan 0.000 0.432 922 R N 2.275 122.765 120.500 -0.016 0.000 2.234 922 R HA 0.521 4.126 4.340 -1.225 0.000 0.324 922 R C -0.653 175.653 176.300 0.011 0.000 1.054 922 R CA -0.291 55.809 56.100 0.000 0.000 0.912 922 R CB 1.083 31.391 30.300 0.013 0.000 1.030 922 R HN 0.786 nan 8.270 nan 0.000 0.455 923 Q N 1.117 120.919 119.800 0.003 0.000 2.377 923 Q HA 0.271 3.876 4.340 -1.225 0.000 0.271 923 Q C -0.636 175.367 176.000 0.005 0.000 1.077 923 Q CA -0.756 55.049 55.803 0.002 0.000 0.820 923 Q CB 2.749 31.481 28.738 -0.010 0.000 1.347 923 Q HN 0.448 nan 8.270 nan 0.000 0.444 924 T N 2.264 116.821 114.554 0.005 0.000 2.870 924 T HA 0.136 3.752 4.350 -1.225 0.000 0.300 924 T C 0.130 174.830 174.700 0.000 0.000 0.989 924 T CA -0.126 61.976 62.100 0.004 0.000 1.139 924 T CB 0.247 69.116 68.868 0.002 0.000 0.920 924 T HN 0.231 nan 8.240 nan 0.000 0.537 925 R N 2.862 123.363 120.500 0.001 0.000 2.370 925 R HA 0.329 3.934 4.340 -1.225 0.000 0.309 925 R C -0.023 176.277 176.300 -0.000 0.000 1.059 925 R CA -0.110 55.990 56.100 -0.000 0.000 0.981 925 R CB 0.203 30.503 30.300 0.000 0.000 0.972 925 R HN 0.514 nan 8.270 nan 0.000 0.437 926 L N 0.000 121.223 121.223 -0.001 0.000 2.949 926 L HA 0.000 3.605 4.340 -1.225 0.000 0.249 926 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 926 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 926 L HN 0.000 nan 8.230 nan 0.000 0.502