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 3n1q_1_F DATA FIRST_RESID 829 DATA SEQUENCE GPHIAYTEAV SDTQIMLKWT YXXXXXXXXX IQGFYIYYRP TDSDNDSDYK DATA SEQUENCE RDVVEGSKQW HMIGHLQPET SYDIKMQCFN EGGESEFSNV MICETK 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 829 G HA2 0.000 nan 3.960 nan 0.000 0.244 829 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 829 G C 0.000 175.072 174.900 0.287 0.000 0.946 829 G CA 0.000 45.225 45.100 0.209 0.000 0.502 830 P HA 0.435 nan 4.420 nan 0.000 0.306 830 P C -0.764 176.715 177.300 0.299 0.000 1.301 830 P CA -0.146 63.181 63.100 0.379 0.000 0.744 830 P CB 0.356 32.136 31.700 0.133 0.000 1.400 831 H N -1.594 117.591 119.070 0.190 0.000 3.083 831 H HA 0.408 4.964 4.556 -0.000 0.000 0.339 831 H C -0.979 174.470 175.328 0.202 0.000 1.020 831 H CA -0.462 55.684 56.048 0.163 0.000 1.360 831 H CB 0.211 30.057 29.762 0.140 0.000 1.811 831 H HN 0.099 nan 8.280 nan 0.000 0.493 832 I N 5.334 125.713 120.570 -0.319 0.000 2.505 832 I HA 0.127 4.297 4.170 -0.000 0.000 0.287 832 I C 1.256 177.212 176.117 -0.268 0.000 1.104 832 I CA 0.437 61.639 61.300 -0.163 0.000 1.387 832 I CB 1.209 39.154 38.000 -0.092 0.000 1.404 832 I HN 0.834 nan 8.210 nan 0.000 0.528 833 A N 7.484 130.300 122.820 -0.007 0.000 1.930 833 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 833 A C 0.509 178.217 177.584 0.208 0.000 1.176 833 A CA 1.195 53.318 52.037 0.143 0.000 0.632 833 A CB -0.027 19.099 19.000 0.209 0.000 0.819 833 A HN 0.811 nan 8.150 nan 0.000 0.445 834 Y N -3.155 117.182 120.300 0.061 0.000 2.620 834 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 834 Y C -0.921 175.020 175.900 0.069 0.000 1.173 834 Y CA -0.757 57.377 58.100 0.056 0.000 1.076 834 Y CB 0.440 38.927 38.460 0.044 0.000 1.336 834 Y HN 0.037 nan 8.280 nan 0.000 0.459 835 T N 0.204 114.907 114.554 0.248 0.000 2.841 835 T HA 0.629 4.979 4.350 -0.000 0.000 0.285 835 T C -1.200 173.656 174.700 0.260 0.000 0.991 835 T CA -0.613 61.598 62.100 0.184 0.000 0.966 835 T CB 2.024 70.966 68.868 0.122 0.000 0.962 835 T HN 0.902 nan 8.240 nan 0.000 0.438 836 E N 1.921 122.275 120.200 0.256 0.000 2.275 836 E HA 0.592 4.942 4.350 -0.000 0.000 0.270 836 E C -0.797 175.861 176.600 0.097 0.000 0.882 836 E CA -1.092 55.414 56.400 0.177 0.000 0.758 836 E CB 1.837 31.647 29.700 0.184 0.000 1.195 836 E HN 0.952 nan 8.360 nan 0.000 0.419 837 A N 3.488 126.344 122.820 0.060 0.000 2.451 837 A HA 0.230 4.550 4.320 -0.000 0.000 0.266 837 A C 0.993 178.581 177.584 0.008 0.000 1.119 837 A CA -0.010 52.044 52.037 0.028 0.000 0.786 837 A CB 0.353 19.372 19.000 0.033 0.000 1.061 837 A HN 0.664 nan 8.150 nan 0.000 0.503 838 V N 1.280 121.187 119.914 -0.013 0.000 2.992 838 V HA 0.215 4.335 4.120 -0.000 0.000 0.250 838 V C 0.820 176.894 176.094 -0.034 0.000 1.090 838 V CA 1.758 64.041 62.300 -0.028 0.000 1.101 838 V CB -0.950 30.846 31.823 -0.046 0.000 0.743 838 V HN 1.269 nan 8.190 nan 0.000 0.468 839 S N 0.668 116.347 115.700 -0.034 0.000 3.121 839 S HA 0.324 4.794 4.470 -0.000 0.000 0.324 839 S C 0.265 174.854 174.600 -0.018 0.000 1.192 839 S CA 0.233 58.415 58.200 -0.031 0.000 0.937 839 S CB 0.971 64.144 63.200 -0.045 0.000 1.336 839 S HN 0.458 nan 8.310 nan 0.000 0.664 840 D N 0.332 120.723 120.400 -0.015 0.000 2.339 840 D HA 0.110 4.750 4.640 -0.000 0.000 0.217 840 D C 1.204 177.507 176.300 0.004 0.000 1.050 840 D CA 1.042 55.045 54.000 0.004 0.000 0.856 840 D CB -0.125 40.679 40.800 0.008 0.000 0.922 840 D HN 0.703 nan 8.370 nan 0.000 0.518 841 T N -4.330 110.205 114.554 -0.032 0.000 3.186 841 T HA 0.215 4.565 4.350 -0.000 0.000 0.292 841 T C 0.293 174.919 174.700 -0.123 0.000 0.915 841 T CA -0.421 61.645 62.100 -0.056 0.000 0.902 841 T CB 0.321 69.152 68.868 -0.062 0.000 1.192 841 T HN 0.015 nan 8.240 nan 0.000 0.563 842 Q N 0.676 120.407 119.800 -0.115 0.000 2.331 842 Q HA 0.734 5.073 4.340 -0.000 0.000 0.272 842 Q C -1.507 174.425 176.000 -0.114 0.000 1.062 842 Q CA -0.735 54.981 55.803 -0.146 0.000 0.806 842 Q CB 2.991 31.648 28.738 -0.134 0.000 1.312 842 Q HN 0.380 nan 8.270 nan 0.000 0.431 843 I N 1.936 122.424 120.570 -0.136 0.000 2.608 843 I HA 0.497 4.666 4.170 -0.000 0.000 0.295 843 I C -0.962 175.129 176.117 -0.043 0.000 1.049 843 I CA -1.072 60.185 61.300 -0.072 0.000 1.063 843 I CB 2.000 39.953 38.000 -0.078 0.000 1.248 843 I HN 0.529 nan 8.210 nan 0.000 0.424 844 M N 7.596 127.207 119.600 0.018 0.000 2.436 844 M HA 0.691 5.170 4.480 -0.000 0.000 0.331 844 M C -1.655 174.675 176.300 0.050 0.000 1.135 844 M CA -0.387 54.940 55.300 0.046 0.000 0.987 844 M CB 1.670 34.298 32.600 0.047 0.000 1.687 844 M HN 0.463 nan 8.290 nan 0.000 0.445 845 L N 1.654 122.902 121.223 0.041 0.000 2.431 845 L HA 0.771 5.111 4.340 -0.000 0.000 0.266 845 L C -1.127 175.651 176.870 -0.152 0.000 0.978 845 L CA -0.902 53.894 54.840 -0.072 0.000 0.822 845 L CB 1.833 43.965 42.059 0.123 0.000 1.310 845 L HN 0.645 nan 8.230 nan 0.000 0.409 846 K N 2.785 122.857 120.400 -0.547 0.000 2.345 846 K HA 0.516 4.836 4.320 -0.000 0.000 0.255 846 K C -1.778 174.704 176.600 -0.196 0.000 0.934 846 K CA -0.287 55.716 56.287 -0.474 0.000 0.801 846 K CB 2.078 34.231 32.500 -0.579 0.000 1.137 846 K HN 0.863 nan 8.250 nan 0.000 0.424 847 W N 0.993 122.212 121.300 -0.134 0.000 2.967 847 W HA 0.629 5.289 4.660 0.000 0.000 0.342 847 W C -0.953 175.565 176.519 -0.002 0.000 1.162 847 W CA -0.965 56.330 57.345 -0.083 0.000 1.085 847 W CB 0.328 29.704 29.460 -0.140 0.000 1.460 847 W HN 0.503 nan 8.180 nan 0.000 0.584 848 T N -0.760 114.027 114.554 0.387 0.000 2.879 848 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 848 T C -1.680 173.275 174.700 0.426 0.000 0.993 848 T CA -0.408 61.873 62.100 0.303 0.000 0.975 848 T CB 1.476 70.471 68.868 0.212 0.000 0.981 848 T HN 0.649 nan 8.240 nan 0.000 0.439 860 Q N 2.505 121.915 119.800 -0.650 0.000 2.230 860 Q HA 0.372 4.712 4.340 -0.000 0.000 0.202 860 Q C 0.920 176.360 176.000 -0.933 0.000 0.963 860 Q CA 0.967 56.369 55.803 -0.668 0.000 0.866 860 Q CB 0.459 28.843 28.738 -0.590 0.000 0.931 860 Q HN 0.943 nan 8.270 nan 0.000 0.452 861 G N -0.870 107.061 108.800 -1.448 0.000 2.323 861 G HA2 0.326 4.285 3.960 -0.000 0.000 0.291 861 G HA3 0.326 4.285 3.960 -0.000 0.000 0.291 861 G C -1.903 172.084 174.900 -1.523 0.000 1.278 861 G CA -1.037 43.277 45.100 -1.310 0.000 0.860 861 G HN 0.056 nan 8.290 nan 0.000 0.504 862 F N -0.533 119.191 119.950 -0.376 0.000 2.577 862 F HA 0.682 5.209 4.527 -0.000 0.000 0.318 862 F C -0.633 175.060 175.800 -0.179 0.000 1.065 862 F CA -0.744 57.083 58.000 -0.289 0.000 0.929 862 F CB 2.260 40.981 39.000 -0.464 0.000 1.237 862 F HN 0.396 nan 8.300 nan 0.000 0.468 863 Y N 2.415 122.782 120.300 0.112 0.000 2.331 863 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 863 Y C -0.628 175.090 175.900 -0.304 0.000 0.992 863 Y CA -0.957 57.013 58.100 -0.216 0.000 1.121 863 Y CB 1.398 39.689 38.460 -0.281 0.000 1.184 863 Y HN 0.286 nan 8.280 nan 0.000 0.469 864 I N 4.581 125.013 120.570 -0.229 0.000 2.354 864 I HA 0.226 4.396 4.170 -0.000 0.000 0.286 864 I C -1.046 175.030 176.117 -0.068 0.000 1.007 864 I CA -0.739 60.489 61.300 -0.120 0.000 1.167 864 I CB 0.266 38.182 38.000 -0.139 0.000 1.320 864 I HN 0.400 nan 8.210 nan 0.000 0.458 865 Y N 6.798 127.235 120.300 0.229 0.000 2.342 865 Y HA 0.589 5.139 4.550 0.000 0.000 0.334 865 Y C -0.406 175.779 175.900 0.474 0.000 1.067 865 Y CA -0.663 57.582 58.100 0.242 0.000 1.128 865 Y CB 1.007 39.518 38.460 0.086 0.000 1.200 865 Y HN 0.491 nan 8.280 nan 0.000 0.464 866 Y N 0.375 120.963 120.300 0.481 0.000 2.492 866 Y HA 0.842 5.392 4.550 -0.000 0.000 0.346 866 Y C -0.844 175.146 175.900 0.149 0.000 0.997 866 Y CA -1.615 56.682 58.100 0.329 0.000 1.025 866 Y CB 1.731 40.309 38.460 0.197 0.000 1.263 866 Y HN 0.607 nan 8.280 nan 0.000 0.454 867 R N 2.511 123.062 120.500 0.085 0.000 2.643 867 R HA 0.524 4.864 4.340 -0.000 0.000 0.269 867 R C -3.446 172.813 176.300 -0.068 0.000 1.037 867 R CA -2.161 53.811 56.100 -0.213 0.000 0.894 867 R CB 2.598 32.314 30.300 -0.972 0.000 1.238 867 R HN 0.470 nan 8.270 nan 0.000 0.459 868 P HA 0.020 nan 4.420 nan 0.000 0.261 868 P C 0.023 177.202 177.300 -0.201 0.000 1.183 868 P CA 0.308 63.256 63.100 -0.253 0.000 0.761 868 P CB 0.699 32.282 31.700 -0.194 0.000 0.785 869 T N 0.610 115.048 114.554 -0.192 0.000 2.977 869 T HA -0.124 4.226 4.350 -0.000 0.000 0.271 869 T C 0.895 175.536 174.700 -0.099 0.000 1.105 869 T CA 1.372 63.407 62.100 -0.107 0.000 1.116 869 T CB -0.504 68.321 68.868 -0.072 0.000 0.878 869 T HN 0.439 nan 8.240 nan 0.000 0.509 870 D N 0.963 121.290 120.400 -0.122 0.000 2.269 870 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 870 D C 0.963 177.214 176.300 -0.082 0.000 0.963 870 D CA 0.506 54.451 54.000 -0.092 0.000 0.864 870 D CB -0.024 40.719 40.800 -0.094 0.000 0.936 870 D HN 0.253 nan 8.370 nan 0.000 0.505 871 S N 0.328 115.966 115.700 -0.104 0.000 2.475 871 S HA 0.126 4.596 4.470 -0.000 0.000 0.281 871 S C -0.139 174.409 174.600 -0.086 0.000 1.198 871 S CA -0.694 57.448 58.200 -0.097 0.000 1.063 871 S CB 0.750 63.875 63.200 -0.125 0.000 0.972 871 S HN -0.124 nan 8.310 nan 0.000 0.486 872 D N 3.090 123.456 120.400 -0.056 0.000 2.427 872 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 872 D C -0.134 176.152 176.300 -0.024 0.000 1.157 872 D CA 0.149 54.128 54.000 -0.034 0.000 0.828 872 D CB -0.094 40.692 40.800 -0.024 0.000 0.974 872 D HN 0.514 nan 8.370 nan 0.000 0.498 873 N N 1.087 119.765 118.700 -0.036 0.000 2.408 873 N HA 0.036 4.776 4.740 -0.000 0.000 0.280 873 N C -0.123 175.398 175.510 0.018 0.000 1.002 873 N CA -0.375 52.665 53.050 -0.016 0.000 0.907 873 N CB 1.426 39.897 38.487 -0.025 0.000 1.161 873 N HN -0.253 nan 8.380 nan 0.000 0.488 874 D N 1.430 121.866 120.400 0.060 0.000 2.363 874 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 874 D C 0.952 177.348 176.300 0.160 0.000 0.994 874 D CA 0.812 54.909 54.000 0.162 0.000 0.890 874 D CB 0.325 41.119 40.800 -0.010 0.000 0.906 874 D HN 0.396 nan 8.370 nan 0.000 0.530 875 S N 0.348 116.086 115.700 0.063 0.000 2.562 875 S HA -0.032 4.438 4.470 -0.000 0.000 0.221 875 S C 0.726 175.350 174.600 0.040 0.000 0.975 875 S CA 0.175 58.398 58.200 0.039 0.000 0.918 875 S CB 0.291 63.494 63.200 0.005 0.000 0.772 875 S HN 0.155 nan 8.310 nan 0.000 0.531 876 D N 0.875 121.282 120.400 0.012 0.000 2.460 876 D HA 0.164 4.804 4.640 -0.000 0.000 0.229 876 D C -0.792 175.433 176.300 -0.125 0.000 1.170 876 D CA 0.016 53.978 54.000 -0.064 0.000 0.827 876 D CB -0.124 40.608 40.800 -0.112 0.000 0.973 876 D HN 0.364 nan 8.370 nan 0.000 0.496 877 Y N 1.178 121.449 120.300 -0.048 0.000 2.326 877 Y HA 0.201 4.751 4.550 -0.000 0.000 0.337 877 Y C 1.236 177.095 175.900 -0.067 0.000 1.023 877 Y CA -0.395 57.685 58.100 -0.033 0.000 1.143 877 Y CB 1.126 39.587 38.460 0.001 0.000 1.183 877 Y HN -0.406 nan 8.280 nan 0.000 0.485 878 K N 2.872 123.176 120.400 -0.160 0.000 2.120 878 K HA 0.441 4.761 4.320 -0.000 0.000 0.245 878 K C -0.367 176.022 176.600 -0.353 0.000 1.024 878 K CA -0.746 55.318 56.287 -0.372 0.000 0.906 878 K CB 0.964 32.991 32.500 -0.789 0.000 1.051 878 K HN 0.601 nan 8.250 nan 0.000 0.491 879 R N 1.146 121.468 120.500 -0.297 0.000 2.574 879 R HA 0.202 4.542 4.340 -0.000 0.000 0.288 879 R C -1.680 174.551 176.300 -0.115 0.000 1.004 879 R CA -0.555 55.339 56.100 -0.344 0.000 0.895 879 R CB 1.301 31.331 30.300 -0.450 0.000 1.191 879 R HN 0.515 nan 8.270 nan 0.000 0.444 880 D N 2.689 123.067 120.400 -0.036 0.000 2.362 880 D HA 0.305 4.945 4.640 -0.000 0.000 0.247 880 D C -0.980 175.300 176.300 -0.032 0.000 1.050 880 D CA -0.321 53.712 54.000 0.054 0.000 0.839 880 D CB 2.448 43.364 40.800 0.192 0.000 1.283 880 D HN 0.163 nan 8.370 nan 0.000 0.477 881 V N 2.512 122.450 119.914 0.040 0.000 2.313 881 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 881 V C 0.958 177.090 176.094 0.063 0.000 1.017 881 V CA -0.641 61.701 62.300 0.071 0.000 0.823 881 V CB 1.039 32.935 31.823 0.122 0.000 1.010 881 V HN 0.338 nan 8.190 nan 0.000 0.443 882 V N 3.736 123.673 119.914 0.038 0.000 5.856 882 V HA 0.247 4.367 4.120 -0.000 0.000 0.254 882 V C 0.973 177.097 176.094 0.050 0.000 1.440 882 V CA 0.337 62.681 62.300 0.073 0.000 0.700 882 V CB 0.695 32.590 31.823 0.120 0.000 1.340 882 V HN 0.925 nan 8.190 nan 0.000 0.353 883 E N -1.065 119.165 120.200 0.049 0.000 3.666 883 E HA 0.481 4.831 4.350 -0.000 0.000 0.299 883 E C 0.899 177.429 176.600 -0.116 0.000 0.666 883 E CA 0.370 56.752 56.400 -0.030 0.000 1.878 883 E CB 1.115 30.796 29.700 -0.032 0.000 2.004 883 E HN 0.575 nan 8.360 nan 0.000 0.422 884 G N -0.737 107.997 108.800 -0.110 0.000 2.799 884 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.201 884 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.201 884 G C 0.829 175.733 174.900 0.007 0.000 1.142 884 G CA 0.650 45.605 45.100 -0.241 0.000 0.910 884 G HN 0.335 nan 8.290 nan 0.000 0.710 885 S N -0.488 115.252 115.700 0.067 0.000 2.540 885 S HA 0.296 4.766 4.470 -0.000 0.000 0.222 885 S C 0.727 175.369 174.600 0.070 0.000 1.008 885 S CA -0.109 58.143 58.200 0.087 0.000 0.939 885 S CB 0.214 63.428 63.200 0.023 0.000 0.865 885 S HN 0.110 nan 8.310 nan 0.000 0.499 886 K N 1.602 122.031 120.400 0.049 0.000 2.368 886 K HA 0.179 4.499 4.320 -0.000 0.000 0.282 886 K C 0.267 176.688 176.600 -0.298 0.000 1.035 886 K CA 0.009 56.166 56.287 -0.216 0.000 0.973 886 K CB 0.439 32.739 32.500 -0.334 0.000 0.957 886 K HN 0.370 nan 8.250 nan 0.000 0.474 887 Q N 4.165 123.566 119.800 -0.665 0.000 2.179 887 Q HA 0.094 4.434 4.340 -0.000 0.000 0.213 887 Q C -0.765 174.173 176.000 -1.770 0.000 0.833 887 Q CA -0.090 54.976 55.803 -1.229 0.000 0.990 887 Q CB 0.575 28.959 28.738 -0.590 0.000 1.132 887 Q HN 0.580 nan 8.270 nan 0.000 0.493 888 W N -1.241 119.306 121.300 -1.255 0.000 3.075 888 W HA 0.612 5.272 4.660 -0.000 0.000 0.334 888 W C -1.660 174.756 176.519 -0.171 0.000 1.243 888 W CA -0.803 56.064 57.345 -0.796 0.000 1.170 888 W CB 0.799 30.013 29.460 -0.410 0.000 1.452 888 W HN -0.059 nan 8.180 nan 0.000 0.572 889 H N 1.723 121.013 119.070 0.366 0.000 3.086 889 H HA 0.465 5.021 4.556 -0.000 0.000 0.353 889 H C -1.493 174.035 175.328 0.333 0.000 1.134 889 H CA -0.647 55.606 56.048 0.342 0.000 1.248 889 H CB 2.176 32.139 29.762 0.336 0.000 1.878 889 H HN 0.496 nan 8.280 nan 0.000 0.527 890 M N 6.771 126.190 119.600 -0.301 0.000 2.103 890 M HA 0.430 4.910 4.480 -0.000 0.000 0.350 890 M C -1.588 174.424 176.300 -0.481 0.000 1.100 890 M CA -0.132 55.021 55.300 -0.245 0.000 1.042 890 M CB -0.204 32.358 32.600 -0.063 0.000 1.368 890 M HN 0.508 nan 8.290 nan 0.000 0.404 891 I N 4.498 124.876 120.570 -0.321 0.000 2.496 891 I HA 0.505 4.675 4.170 -0.000 0.000 0.285 891 I C 0.875 176.822 176.117 -0.284 0.000 1.080 891 I CA -0.176 60.942 61.300 -0.303 0.000 1.404 891 I CB 0.492 38.247 38.000 -0.408 0.000 1.403 891 I HN 0.837 nan 8.210 nan 0.000 0.539 892 G N 2.297 110.963 108.800 -0.224 0.000 3.042 892 G HA2 0.503 4.463 3.960 -0.000 0.000 0.278 892 G HA3 0.503 4.463 3.960 -0.000 0.000 0.278 892 G C -0.541 174.282 174.900 -0.127 0.000 1.371 892 G CA -0.657 44.296 45.100 -0.245 0.000 1.009 892 G HN 0.817 nan 8.290 nan 0.000 0.523 893 H N -2.243 116.789 119.070 -0.063 0.000 2.903 893 H HA -0.153 4.403 4.556 -0.000 0.000 0.285 893 H C 0.187 175.511 175.328 -0.008 0.000 1.231 893 H CA 0.594 56.633 56.048 -0.014 0.000 1.135 893 H CB -2.041 27.734 29.762 0.021 0.000 1.328 893 H HN 0.298 nan 8.280 nan 0.000 0.388 894 L N -0.203 121.017 121.223 -0.005 0.000 2.365 894 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 894 L C 0.783 177.720 176.870 0.111 0.000 1.033 894 L CA -1.228 53.616 54.840 0.006 0.000 0.802 894 L CB 0.774 42.635 42.059 -0.330 0.000 1.267 894 L HN 0.075 nan 8.230 nan 0.000 0.457 895 Q N 0.635 120.586 119.800 0.251 0.000 2.230 895 Q HA 0.371 4.711 4.340 -0.000 0.000 0.248 895 Q C -2.338 173.759 176.000 0.163 0.000 0.915 895 Q CA -1.943 53.968 55.803 0.180 0.000 0.900 895 Q CB 1.172 30.008 28.738 0.163 0.000 1.229 895 Q HN 0.221 nan 8.270 nan 0.000 0.439 896 P HA -0.033 nan 4.420 nan 0.000 0.269 896 P C -0.589 176.755 177.300 0.073 0.000 1.209 896 P CA 0.285 63.428 63.100 0.072 0.000 0.776 896 P CB 0.376 32.103 31.700 0.044 0.000 0.876 897 E N -1.454 118.787 120.200 0.067 0.000 2.539 897 E HA -0.187 4.163 4.350 -0.000 0.000 0.253 897 E C -0.635 175.994 176.600 0.047 0.000 1.145 897 E CA 0.759 57.190 56.400 0.052 0.000 0.738 897 E CB -1.806 27.911 29.700 0.030 0.000 1.308 897 E HN 0.446 nan 8.360 nan 0.000 0.409 898 T N 0.194 114.804 114.554 0.093 0.000 2.797 898 T HA 0.341 4.691 4.350 -0.000 0.000 0.279 898 T C -0.254 174.436 174.700 -0.016 0.000 0.991 898 T CA -0.496 61.603 62.100 -0.000 0.000 0.979 898 T CB 1.921 70.780 68.868 -0.016 0.000 0.943 898 T HN 0.058 nan 8.240 nan 0.000 0.444 899 S N 2.316 117.920 115.700 -0.160 0.000 2.513 899 S HA 0.591 5.061 4.470 -0.000 0.000 0.276 899 S C -1.316 173.121 174.600 -0.270 0.000 1.254 899 S CA -0.456 57.695 58.200 -0.083 0.000 1.053 899 S CB 0.032 63.201 63.200 -0.052 0.000 0.958 899 S HN 0.516 nan 8.310 nan 0.000 0.491 900 Y N 1.620 121.947 120.300 0.045 0.000 2.536 900 Y HA 0.426 4.976 4.550 -0.000 0.000 0.347 900 Y C -0.191 175.754 175.900 0.075 0.000 1.000 900 Y CA -1.122 57.015 58.100 0.062 0.000 1.051 900 Y CB 1.367 39.885 38.460 0.096 0.000 1.259 900 Y HN 0.515 nan 8.280 nan 0.000 0.468 901 D N 2.568 123.104 120.400 0.227 0.000 2.177 901 D HA 0.532 5.172 4.640 -0.000 0.000 0.247 901 D C -0.726 175.781 176.300 0.346 0.000 1.063 901 D CA 0.009 54.138 54.000 0.216 0.000 0.867 901 D CB 1.454 42.332 40.800 0.129 0.000 1.168 901 D HN 0.353 nan 8.370 nan 0.000 0.445 902 I N 1.901 122.652 120.570 0.303 0.000 2.500 902 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 902 I C -0.306 175.950 176.117 0.232 0.000 1.063 902 I CA -0.824 60.661 61.300 0.308 0.000 1.062 902 I CB 1.458 39.597 38.000 0.231 0.000 1.223 902 I HN 0.207 nan 8.210 nan 0.000 0.435 903 K N 6.691 127.240 120.400 0.249 0.000 2.502 903 K HA 0.878 5.198 4.320 -0.000 0.000 0.257 903 K C -1.264 175.516 176.600 0.300 0.000 0.938 903 K CA -0.965 55.432 56.287 0.183 0.000 0.819 903 K CB 3.000 35.519 32.500 0.032 0.000 1.333 903 K HN 0.685 nan 8.250 nan 0.000 0.434 904 M N -0.126 119.619 119.600 0.243 0.000 2.691 904 M HA 0.468 4.948 4.480 -0.000 0.000 0.293 904 M C -1.802 174.590 176.300 0.154 0.000 1.259 904 M CA -0.738 54.667 55.300 0.174 0.000 0.827 904 M CB 2.638 35.130 32.600 -0.181 0.000 1.753 904 M HN 0.743 nan 8.290 nan 0.000 0.465 905 Q N 0.796 120.659 119.800 0.106 0.000 2.327 905 Q HA 0.574 4.914 4.340 -0.000 0.000 0.265 905 Q C -1.187 174.861 176.000 0.081 0.000 0.993 905 Q CA -1.091 54.734 55.803 0.035 0.000 0.885 905 Q CB 1.607 30.257 28.738 -0.147 0.000 1.379 905 Q HN 1.103 nan 8.270 nan 0.000 0.408 906 C N 1.543 120.849 119.300 0.011 0.000 2.604 906 C HA 0.909 5.369 4.460 -0.000 0.000 0.396 906 C C -0.005 174.879 174.990 -0.178 0.000 1.282 906 C CA -0.453 58.416 59.018 -0.248 0.000 2.292 906 C CB -1.047 26.348 27.740 -0.575 0.000 2.633 906 C HN 0.786 nan 8.230 nan 0.000 0.620 907 F N 2.308 121.946 119.950 -0.520 0.000 2.601 907 F HA 0.822 5.349 4.527 -0.000 0.000 0.309 907 F C -0.671 174.926 175.800 -0.338 0.000 1.089 907 F CA -0.915 56.869 58.000 -0.360 0.000 0.940 907 F CB 0.949 39.718 39.000 -0.383 0.000 1.273 907 F HN 0.795 nan 8.300 nan 0.000 0.450 908 N N -0.384 118.245 118.700 -0.119 0.000 3.439 908 N HA 0.249 4.989 4.740 -0.000 0.000 0.343 908 N C 0.431 175.958 175.510 0.027 0.000 1.597 908 N CA -0.289 52.669 53.050 -0.154 0.000 0.733 908 N CB 0.068 38.459 38.487 -0.160 0.000 1.973 908 N HN 0.652 nan 8.380 nan 0.000 0.646 909 E N -0.512 119.683 120.200 -0.007 0.000 2.072 909 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 909 E C 1.656 178.273 176.600 0.028 0.000 0.985 909 E CA 1.651 58.065 56.400 0.024 0.000 0.801 909 E CB -1.109 28.592 29.700 0.000 0.000 0.750 909 E HN 0.702 nan 8.360 nan 0.000 0.452 910 G N 1.201 110.008 108.800 0.011 0.000 2.440 910 G HA2 0.048 4.008 3.960 -0.000 0.000 0.218 910 G HA3 0.048 4.008 3.960 -0.000 0.000 0.218 910 G C 0.860 175.775 174.900 0.025 0.000 1.154 910 G CA 1.343 46.450 45.100 0.012 0.000 0.767 910 G HN 0.741 nan 8.290 nan 0.000 0.552 911 G N -1.342 107.483 108.800 0.043 0.000 2.404 911 G HA2 0.425 4.385 3.960 -0.000 0.000 0.253 911 G HA3 0.425 4.385 3.960 -0.000 0.000 0.253 911 G C -2.002 172.952 174.900 0.090 0.000 1.253 911 G CA -0.518 44.617 45.100 0.058 0.000 0.917 911 G HN 0.260 nan 8.290 nan 0.000 0.480 912 E N 0.231 120.469 120.200 0.063 0.000 2.238 912 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 912 E C 0.203 176.795 176.600 -0.014 0.000 0.887 912 E CA -0.492 55.949 56.400 0.068 0.000 0.769 912 E CB 1.930 31.685 29.700 0.092 0.000 1.187 912 E HN 0.769 nan 8.360 nan 0.000 0.416 913 S N 1.143 116.834 115.700 -0.015 0.000 2.600 913 S HA 0.139 4.609 4.470 -0.000 0.000 0.265 913 S C 0.285 174.824 174.600 -0.102 0.000 1.325 913 S CA -0.900 57.290 58.200 -0.016 0.000 1.002 913 S CB 0.303 63.538 63.200 0.058 0.000 0.921 913 S HN 0.540 nan 8.310 nan 0.000 0.554 914 E N 0.523 120.689 120.200 -0.057 0.000 2.418 914 E HA 0.138 4.488 4.350 -0.000 0.000 0.261 914 E C -0.950 175.610 176.600 -0.067 0.000 1.070 914 E CA -0.564 55.792 56.400 -0.074 0.000 0.931 914 E CB 0.046 29.760 29.700 0.024 0.000 0.954 914 E HN 0.577 nan 8.360 nan 0.000 0.439 915 F N 1.555 121.508 119.950 0.005 0.000 2.589 915 F HA -0.055 4.472 4.527 -0.000 0.000 0.352 915 F C 1.505 177.323 175.800 0.030 0.000 1.168 915 F CA 0.301 58.298 58.000 -0.004 0.000 1.353 915 F CB 0.595 39.548 39.000 -0.078 0.000 1.116 915 F HN 0.565 nan 8.300 nan 0.000 0.608 916 S N 1.987 117.835 115.700 0.246 0.000 2.671 916 S HA 0.290 4.760 4.470 -0.000 0.000 0.272 916 S C -0.276 174.415 174.600 0.152 0.000 1.174 916 S CA -1.241 57.063 58.200 0.174 0.000 1.004 916 S CB 0.498 63.766 63.200 0.113 0.000 1.077 916 S HN 0.639 nan 8.310 nan 0.000 0.553 917 N N 0.011 118.787 118.700 0.127 0.000 2.395 917 N HA 0.038 4.778 4.740 -0.000 0.000 0.246 917 N C -0.688 174.860 175.510 0.063 0.000 1.246 917 N CA -0.286 52.822 53.050 0.096 0.000 0.879 917 N CB -0.090 38.450 38.487 0.090 0.000 1.098 917 N HN 0.428 nan 8.380 nan 0.000 0.444 918 V N 2.160 122.113 119.914 0.064 0.000 2.383 918 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 918 V C 0.486 176.628 176.094 0.080 0.000 1.036 918 V CA -0.602 61.740 62.300 0.070 0.000 0.889 918 V CB 0.919 32.775 31.823 0.054 0.000 0.985 918 V HN 0.648 nan 8.190 nan 0.000 0.459 919 M N 5.606 125.265 119.600 0.098 0.000 2.472 919 M HA 0.590 5.070 4.480 -0.000 0.000 0.331 919 M C -0.603 175.769 176.300 0.120 0.000 1.170 919 M CA -0.440 54.919 55.300 0.099 0.000 1.009 919 M CB 2.025 34.681 32.600 0.095 0.000 1.672 919 M HN 0.385 nan 8.290 nan 0.000 0.453 920 I N 1.599 122.232 120.570 0.105 0.000 2.359 920 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 920 I C -0.640 175.544 176.117 0.113 0.000 1.018 920 I CA -0.408 60.957 61.300 0.108 0.000 1.173 920 I CB 1.445 39.491 38.000 0.077 0.000 1.326 920 I HN 0.617 nan 8.210 nan 0.000 0.462 921 C N 5.676 125.063 119.300 0.145 0.000 2.493 921 C HA 0.536 4.996 4.460 -0.000 0.000 0.326 921 C C -0.258 174.836 174.990 0.173 0.000 1.200 921 C CA -0.211 58.892 59.018 0.141 0.000 1.739 921 C CB 1.665 29.485 27.740 0.134 0.000 2.300 921 C HN 0.854 nan 8.230 nan 0.000 0.500 922 E N 1.926 122.208 120.200 0.137 0.000 2.224 922 E HA 0.457 4.807 4.350 -0.000 0.000 0.265 922 E C -0.144 176.530 176.600 0.124 0.000 0.878 922 E CA -0.227 56.259 56.400 0.144 0.000 0.759 922 E CB 1.623 31.375 29.700 0.086 0.000 1.164 922 E HN 0.846 nan 8.360 nan 0.000 0.414 923 T N 1.423 116.072 114.554 0.157 0.000 2.856 923 T HA 0.203 4.553 4.350 -0.000 0.000 0.306 923 T C 0.543 175.283 174.700 0.066 0.000 1.062 923 T CA -0.531 61.627 62.100 0.097 0.000 1.083 923 T CB 0.848 69.783 68.868 0.111 0.000 0.984 923 T HN 0.383 nan 8.240 nan 0.000 0.542 924 K N 0.000 120.423 120.400 0.039 0.000 2.780 924 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 924 K CA 0.000 56.303 56.287 0.027 0.000 0.838 924 K CB 0.000 32.507 32.500 0.012 0.000 1.064 924 K HN 0.000 nan 8.250 nan 0.000 0.543