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 2gfa_1_B DATA FIRST_RESID 896 DATA SEQUENCE LQSITAGQKV ISKHKNGRFY QCEVVRLTTE TFYEVNFDDG SFSDNLYPED DATA SEQUENCE IVSXXXXXXG PPAEGEVVQV RWTDGQVYGA KFVASHPIQM YQVEFEDGSQ DATA SEQUENCE LVVKRDDVYT LDEELP 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 896 L HA 0.000 nan 4.340 nan 0.000 0.249 896 L C 0.000 176.855 176.870 -0.026 0.000 1.165 896 L CA 0.000 54.822 54.840 -0.029 0.000 0.813 896 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 897 Q N 1.764 121.546 119.800 -0.030 0.000 2.382 897 Q HA 0.397 4.740 4.340 0.005 0.000 0.229 897 Q C -0.017 175.969 176.000 -0.023 0.000 1.006 897 Q CA -0.360 55.430 55.803 -0.022 0.000 0.916 897 Q CB 1.382 30.107 28.738 -0.021 0.000 1.235 897 Q HN 0.515 nan 8.270 nan 0.000 0.512 898 S N 0.967 116.665 115.700 -0.004 0.000 2.531 898 S HA 0.275 4.748 4.470 0.005 0.000 0.279 898 S C -0.263 174.343 174.600 0.011 0.000 1.305 898 S CA -0.706 57.505 58.200 0.017 0.000 1.058 898 S CB 0.110 63.326 63.200 0.026 0.000 0.899 898 S HN 0.487 nan 8.310 nan 0.000 0.493 899 I N 5.350 125.941 120.570 0.035 0.000 2.362 899 I HA 0.319 4.492 4.170 0.005 0.000 0.289 899 I C 0.723 176.924 176.117 0.140 0.000 0.994 899 I CA -0.316 60.996 61.300 0.021 0.000 1.158 899 I CB 0.943 38.840 38.000 -0.172 0.000 1.315 899 I HN 0.752 nan 8.210 nan 0.000 0.451 900 T N 2.243 116.849 114.554 0.087 0.000 2.942 900 T HA 0.791 5.144 4.350 0.005 0.000 0.289 900 T C 0.114 174.861 174.700 0.078 0.000 1.044 900 T CA -0.902 61.251 62.100 0.088 0.000 1.023 900 T CB 2.009 70.907 68.868 0.050 0.000 1.123 900 T HN 0.632 nan 8.240 nan 0.000 0.512 901 A N 0.117 122.975 122.820 0.063 0.000 2.540 901 A HA 0.522 4.845 4.320 0.005 0.000 0.239 901 A C 1.651 179.253 177.584 0.030 0.000 1.061 901 A CA 0.433 52.497 52.037 0.045 0.000 0.758 901 A CB -1.375 17.641 19.000 0.027 0.000 0.991 901 A HN 2.365 nan 8.150 nan 0.000 0.502 902 G N 0.663 109.477 108.800 0.023 0.000 2.217 902 G HA2 -0.264 3.699 3.960 0.005 0.000 0.246 902 G HA3 -0.264 3.699 3.960 0.005 0.000 0.246 902 G C 0.469 175.375 174.900 0.010 0.000 0.990 902 G CA 0.544 45.652 45.100 0.013 0.000 0.627 902 G HN 1.146 nan 8.290 nan 0.000 0.522 903 Q N 1.049 120.857 119.800 0.014 0.000 2.364 903 Q HA 0.440 4.783 4.340 0.005 0.000 0.267 903 Q C 0.015 176.013 176.000 -0.004 0.000 0.999 903 Q CA 0.012 55.818 55.803 0.006 0.000 0.886 903 Q CB 0.289 29.031 28.738 0.006 0.000 1.243 903 Q HN 0.416 nan 8.270 nan 0.000 0.415 904 K N 3.118 123.517 120.400 -0.003 0.000 2.248 904 K HA 0.305 4.628 4.320 0.005 0.000 0.281 904 K C -0.469 176.131 176.600 -0.001 0.000 1.054 904 K CA -0.445 55.840 56.287 -0.003 0.000 0.903 904 K CB 0.982 33.486 32.500 0.007 0.000 1.077 904 K HN 0.478 nan 8.250 nan 0.000 0.474 905 V N 0.159 120.070 119.914 -0.005 0.000 3.156 905 V HA 0.612 4.735 4.120 0.005 0.000 0.311 905 V C -0.504 175.627 176.094 0.061 0.000 1.208 905 V CA -1.213 61.095 62.300 0.013 0.000 1.063 905 V CB 1.522 33.332 31.823 -0.021 0.000 1.098 905 V HN 0.580 nan 8.190 nan 0.000 0.452 906 I N 1.298 121.942 120.570 0.124 0.000 2.441 906 I HA 0.748 4.921 4.170 0.005 0.000 0.295 906 I C -0.042 176.292 176.117 0.362 0.000 0.994 906 I CA 0.007 61.438 61.300 0.217 0.000 1.144 906 I CB 1.780 39.870 38.000 0.150 0.000 1.314 906 I HN 0.884 nan 8.210 nan 0.000 0.445 907 S N 4.647 120.635 115.700 0.481 0.000 2.588 907 S HA 0.350 4.823 4.470 0.005 0.000 0.269 907 S C -1.162 173.824 174.600 0.643 0.000 1.157 907 S CA -0.816 57.726 58.200 0.569 0.000 0.824 907 S CB 1.792 65.196 63.200 0.339 0.000 1.126 907 S HN 0.563 nan 8.310 nan 0.000 0.464 908 K N 2.277 122.898 120.400 0.370 0.000 2.316 908 K HA 0.195 4.518 4.320 0.005 0.000 0.289 908 K C -0.024 176.665 176.600 0.147 0.000 1.070 908 K CA -0.418 55.879 56.287 0.017 0.000 0.928 908 K CB 0.266 32.583 32.500 -0.305 0.000 1.039 908 K HN 0.711 nan 8.250 nan 0.000 0.480 909 H N 3.935 122.919 119.070 -0.144 0.000 2.671 909 H HA -0.010 4.549 4.556 0.005 0.000 0.372 909 H C 0.646 175.778 175.328 -0.326 0.000 1.227 909 H CA 0.881 56.515 56.048 -0.690 0.000 1.426 909 H CB 1.204 30.479 29.762 -0.813 0.000 1.480 909 H HN 0.739 nan 8.280 nan 0.000 0.611 910 K N 1.442 121.537 120.400 -0.508 0.000 2.360 910 K HA -0.155 4.169 4.320 0.005 0.000 0.201 910 K C 0.780 177.391 176.600 0.017 0.000 1.046 910 K CA 1.590 57.759 56.287 -0.196 0.000 0.945 910 K CB -0.147 32.190 32.500 -0.271 0.000 0.750 910 K HN 0.491 nan 8.250 nan 0.000 0.464 911 N N 0.567 119.423 118.700 0.261 0.000 2.515 911 N HA 0.028 4.771 4.740 0.005 0.000 0.191 911 N C 1.064 176.593 175.510 0.032 0.000 1.182 911 N CA 0.743 53.858 53.050 0.109 0.000 0.879 911 N CB 0.351 38.864 38.487 0.043 0.000 0.984 911 N HN 0.449 nan 8.380 nan 0.000 0.453 912 G N -0.604 108.197 108.800 0.002 0.000 2.179 912 G HA2 -0.323 3.640 3.960 0.005 0.000 0.260 912 G HA3 -0.323 3.640 3.960 0.005 0.000 0.260 912 G C -0.050 174.769 174.900 -0.135 0.000 0.977 912 G CA 0.131 45.187 45.100 -0.074 0.000 0.641 912 G HN 0.515 nan 8.290 nan 0.000 0.533 913 R N -0.773 119.694 120.500 -0.055 0.000 2.668 913 R HA 0.659 5.002 4.340 0.005 0.000 0.279 913 R C -0.342 175.906 176.300 -0.087 0.000 0.976 913 R CA -0.811 55.227 56.100 -0.104 0.000 0.978 913 R CB 0.882 31.127 30.300 -0.092 0.000 1.133 913 R HN 0.076 nan 8.270 nan 0.000 0.484 914 F N 1.436 121.342 119.950 -0.072 0.000 2.399 914 F HA 0.296 4.826 4.527 0.004 0.000 0.342 914 F C -0.026 175.696 175.800 -0.130 0.000 1.106 914 F CA 0.401 58.416 58.000 0.024 0.000 1.196 914 F CB 0.566 39.541 39.000 -0.043 0.000 1.163 914 F HN 0.325 nan 8.300 nan 0.000 0.547 915 Y N -0.539 120.004 120.300 0.404 0.000 2.705 915 Y HA 0.292 4.845 4.550 0.005 0.000 0.332 915 Y C -0.574 175.511 175.900 0.309 0.000 1.221 915 Y CA -1.374 56.919 58.100 0.322 0.000 1.059 915 Y CB 1.244 39.925 38.460 0.369 0.000 1.298 915 Y HN 0.374 nan 8.280 nan 0.000 0.459 916 Q N 1.107 121.142 119.800 0.392 0.000 2.299 916 Q HA 0.601 4.945 4.340 0.005 0.000 0.246 916 Q C -0.782 175.319 176.000 0.168 0.000 0.935 916 Q CA -0.354 55.580 55.803 0.217 0.000 0.887 916 Q CB 1.300 30.125 28.738 0.144 0.000 1.223 916 Q HN 0.787 nan 8.270 nan 0.000 0.439 917 C N -1.054 118.246 119.300 0.000 0.000 3.332 917 C HA 0.679 5.143 4.460 0.005 0.000 0.329 917 C C -0.954 173.952 174.990 -0.140 0.000 1.434 917 C CA -1.015 57.879 59.018 -0.207 0.000 1.314 917 C CB 1.692 28.988 27.740 -0.740 0.000 1.664 917 C HN 0.966 nan 8.230 nan 0.000 0.457 918 E N 0.380 120.484 120.200 -0.160 0.000 2.222 918 E HA 0.585 4.938 4.350 0.005 0.000 0.267 918 E C -1.272 175.281 176.600 -0.078 0.000 0.884 918 E CA -0.473 55.877 56.400 -0.082 0.000 0.764 918 E CB 2.169 31.842 29.700 -0.045 0.000 1.169 918 E HN 0.627 nan 8.360 nan 0.000 0.413 919 V N 5.551 125.447 119.914 -0.031 0.000 2.415 919 V HA 0.006 4.129 4.120 0.005 0.000 0.267 919 V C 1.189 177.293 176.094 0.018 0.000 1.042 919 V CA 0.130 62.439 62.300 0.015 0.000 1.000 919 V CB 0.674 32.539 31.823 0.071 0.000 1.015 919 V HN 0.662 nan 8.190 nan 0.000 0.478 920 V N 2.469 122.389 119.914 0.010 0.000 3.565 920 V HA 0.442 4.566 4.120 0.005 0.000 0.260 920 V C 0.716 176.817 176.094 0.012 0.000 1.231 920 V CA 0.285 62.589 62.300 0.007 0.000 1.100 920 V CB -0.142 31.680 31.823 -0.003 0.000 0.807 920 V HN 0.747 nan 8.190 nan 0.000 0.454 921 R N 0.081 120.592 120.500 0.019 0.000 2.594 921 R HA 0.627 4.970 4.340 0.005 0.000 0.265 921 R C -2.162 174.127 176.300 -0.018 0.000 1.070 921 R CA -0.753 55.348 56.100 0.002 0.000 0.909 921 R CB 2.114 32.413 30.300 -0.003 0.000 1.243 921 R HN 0.358 nan 8.270 nan 0.000 0.455 922 L N 3.312 124.503 121.223 -0.053 0.000 2.333 922 L HA 0.576 4.919 4.340 0.005 0.000 0.280 922 L C -0.053 176.745 176.870 -0.121 0.000 1.004 922 L CA -0.669 54.087 54.840 -0.139 0.000 0.820 922 L CB 2.041 44.022 42.059 -0.131 0.000 1.247 922 L HN 0.830 nan 8.230 nan 0.000 0.416 923 T N -1.550 112.914 114.554 -0.150 0.000 2.864 923 T HA 0.633 4.986 4.350 0.005 0.000 0.289 923 T C -0.338 174.310 174.700 -0.087 0.000 1.082 923 T CA -0.759 61.288 62.100 -0.087 0.000 1.009 923 T CB 2.157 70.998 68.868 -0.047 0.000 1.234 923 T HN 0.325 nan 8.240 nan 0.000 0.526 924 T N 1.416 115.948 114.554 -0.036 0.000 2.840 924 T HA 0.549 4.903 4.350 0.005 0.000 0.287 924 T C -0.943 173.771 174.700 0.023 0.000 0.991 924 T CA -0.574 61.526 62.100 -0.000 0.000 0.964 924 T CB 1.336 70.207 68.868 0.005 0.000 0.954 924 T HN 0.661 nan 8.240 nan 0.000 0.438 925 E N 1.459 121.707 120.200 0.080 0.000 2.238 925 E HA 0.489 4.842 4.350 0.005 0.000 0.267 925 E C -0.635 175.977 176.600 0.020 0.000 0.887 925 E CA -0.773 55.635 56.400 0.014 0.000 0.769 925 E CB 1.750 31.456 29.700 0.011 0.000 1.187 925 E HN 0.407 nan 8.360 nan 0.000 0.416 926 T N 2.347 116.808 114.554 -0.155 0.000 2.882 926 T HA 0.471 4.824 4.350 0.005 0.000 0.287 926 T C -0.854 173.607 174.700 -0.398 0.000 0.992 926 T CA -0.217 61.836 62.100 -0.078 0.000 1.076 926 T CB 0.235 69.086 68.868 -0.028 0.000 0.961 926 T HN 0.185 nan 8.240 nan 0.000 0.490 927 F N 0.896 120.897 119.950 0.085 0.000 2.577 927 F HA 0.518 5.049 4.527 0.006 0.000 0.318 927 F C -0.331 175.648 175.800 0.298 0.000 1.065 927 F CA -1.160 56.880 58.000 0.067 0.000 0.929 927 F CB 1.588 40.623 39.000 0.059 0.000 1.237 927 F HN 0.518 nan 8.300 nan 0.000 0.468 928 Y N 0.521 121.012 120.300 0.318 0.000 2.409 928 Y HA 0.399 4.950 4.550 0.003 0.000 0.339 928 Y C -0.212 175.806 175.900 0.197 0.000 1.033 928 Y CA -1.018 57.246 58.100 0.275 0.000 1.094 928 Y CB 2.054 40.733 38.460 0.365 0.000 1.210 928 Y HN 0.502 nan 8.280 nan 0.000 0.456 929 E N 2.993 123.291 120.200 0.164 0.000 2.171 929 E HA 0.566 4.919 4.350 0.005 0.000 0.271 929 E C -1.625 174.862 176.600 -0.190 0.000 0.916 929 E CA -0.768 55.670 56.400 0.063 0.000 0.774 929 E CB 1.787 31.564 29.700 0.127 0.000 1.128 929 E HN 0.498 nan 8.360 nan 0.000 0.403 930 V N 1.253 121.083 119.914 -0.140 0.000 3.114 930 V HA 0.587 4.711 4.120 0.005 0.000 0.308 930 V C -1.208 174.716 176.094 -0.284 0.000 1.168 930 V CA -1.171 60.971 62.300 -0.263 0.000 1.015 930 V CB 2.149 33.792 31.823 -0.301 0.000 1.050 930 V HN 0.601 nan 8.190 nan 0.000 0.433 931 N N 2.100 120.665 118.700 -0.226 0.000 2.469 931 N HA 0.544 5.287 4.740 0.005 0.000 0.253 931 N C -0.901 174.538 175.510 -0.118 0.000 0.970 931 N CA -0.078 52.906 53.050 -0.111 0.000 0.940 931 N CB 1.163 39.620 38.487 -0.050 0.000 1.128 931 N HN 0.722 nan 8.380 nan 0.000 0.503 932 F N 0.662 120.634 119.950 0.037 0.000 2.410 932 F HA 0.073 4.604 4.527 0.006 0.000 0.334 932 F C 1.811 177.620 175.800 0.015 0.000 1.134 932 F CA -0.473 57.528 58.000 0.002 0.000 1.227 932 F CB 0.923 39.857 39.000 -0.110 0.000 1.194 932 F HN 0.351 nan 8.300 nan 0.000 0.571 933 D N 0.511 121.065 120.400 0.256 0.000 2.218 933 D HA -0.175 4.469 4.640 0.005 0.000 0.204 933 D C 1.595 177.962 176.300 0.112 0.000 0.976 933 D CA 1.259 55.348 54.000 0.148 0.000 0.853 933 D CB -0.446 40.433 40.800 0.132 0.000 0.939 933 D HN 0.568 nan 8.370 nan 0.000 0.481 934 D N -0.183 120.282 120.400 0.108 0.000 2.358 934 D HA -0.002 4.641 4.640 0.005 0.000 0.241 934 D C 1.461 177.786 176.300 0.041 0.000 1.094 934 D CA 0.905 54.932 54.000 0.045 0.000 0.907 934 D CB -0.276 40.511 40.800 -0.022 0.000 0.893 934 D HN 0.272 nan 8.370 nan 0.000 0.528 935 G N -0.019 108.828 108.800 0.079 0.000 2.176 935 G HA2 -0.292 3.672 3.960 0.005 0.000 0.253 935 G HA3 -0.292 3.672 3.960 0.005 0.000 0.253 935 G C 0.414 175.377 174.900 0.105 0.000 0.979 935 G CA 0.535 45.681 45.100 0.076 0.000 0.641 935 G HN 0.815 nan 8.290 nan 0.000 0.530 936 S N -0.261 115.508 115.700 0.115 0.000 2.758 936 S HA 0.932 5.405 4.470 0.005 0.000 0.292 936 S C -0.310 174.447 174.600 0.262 0.000 1.131 936 S CA -0.104 58.166 58.200 0.118 0.000 0.997 936 S CB 2.160 65.340 63.200 -0.034 0.000 1.111 936 S HN 1.736 nan 8.310 nan 0.000 0.552 937 F N -1.733 118.264 119.950 0.079 0.000 2.645 937 F HA 0.834 5.363 4.527 0.004 0.000 0.310 937 F C -0.827 174.993 175.800 0.034 0.000 1.102 937 F CA -0.835 57.156 58.000 -0.015 0.000 0.952 937 F CB 1.433 40.396 39.000 -0.062 0.000 1.326 937 F HN 0.724 nan 8.300 nan 0.000 0.456 938 S N 0.451 116.190 115.700 0.064 0.000 2.547 938 S HA 0.471 4.945 4.470 0.005 0.000 0.281 938 S C -0.962 173.781 174.600 0.239 0.000 1.118 938 S CA -0.251 58.008 58.200 0.098 0.000 0.947 938 S CB 1.405 64.788 63.200 0.305 0.000 1.053 938 S HN 0.877 nan 8.310 nan 0.000 0.482 939 D N 1.995 122.534 120.400 0.231 0.000 2.469 939 D HA 0.130 4.773 4.640 0.005 0.000 0.215 939 D C 0.027 176.439 176.300 0.187 0.000 1.154 939 D CA -0.186 53.956 54.000 0.238 0.000 0.832 939 D CB -0.449 40.462 40.800 0.185 0.000 1.008 939 D HN 0.496 nan 8.370 nan 0.000 0.506 940 N N 0.498 119.286 118.700 0.146 0.000 2.553 940 N HA 0.197 4.940 4.740 0.005 0.000 0.298 940 N C -0.645 174.948 175.510 0.139 0.000 1.596 940 N CA -0.431 52.659 53.050 0.067 0.000 0.910 940 N CB 0.058 38.450 38.487 -0.159 0.000 1.336 940 N HN 0.058 nan 8.380 nan 0.000 0.497 941 L N 0.750 122.126 121.223 0.256 0.000 2.395 941 L HA 0.366 4.709 4.340 0.005 0.000 0.269 941 L C -0.051 176.893 176.870 0.124 0.000 1.133 941 L CA -0.962 54.005 54.840 0.211 0.000 0.812 941 L CB 0.470 42.736 42.059 0.345 0.000 1.125 941 L HN 0.213 nan 8.230 nan 0.000 0.452 942 Y N 2.770 123.146 120.300 0.127 0.000 2.346 942 Y HA 0.078 4.633 4.550 0.007 0.000 0.330 942 Y C -1.361 174.414 175.900 -0.208 0.000 1.178 942 Y CA -1.341 56.686 58.100 -0.122 0.000 1.331 942 Y CB 0.247 38.654 38.460 -0.087 0.000 1.253 942 Y HN 0.488 nan 8.280 nan 0.000 0.529 943 P HA -0.207 nan 4.420 nan 0.000 0.216 943 P C 0.735 177.979 177.300 -0.092 0.000 1.153 943 P CA 1.681 64.429 63.100 -0.586 0.000 0.858 943 P CB 0.290 31.563 31.700 -0.712 0.000 0.789 944 E N -0.823 119.354 120.200 -0.038 0.000 2.333 944 E HA -0.150 4.203 4.350 0.005 0.000 0.198 944 E C 1.409 178.066 176.600 0.095 0.000 1.007 944 E CA 0.820 57.233 56.400 0.022 0.000 0.845 944 E CB -0.943 28.744 29.700 -0.021 0.000 0.766 944 E HN 0.322 nan 8.360 nan 0.000 0.507 945 D N 0.047 120.543 120.400 0.160 0.000 2.309 945 D HA -0.077 4.566 4.640 0.005 0.000 0.212 945 D C 0.299 176.744 176.300 0.242 0.000 0.968 945 D CA 0.594 54.726 54.000 0.221 0.000 0.882 945 D CB 0.041 41.018 40.800 0.295 0.000 0.918 945 D HN 0.257 nan 8.370 nan 0.000 0.503 946 I N 1.753 122.467 120.570 0.239 0.000 2.379 946 I HA -0.028 4.145 4.170 0.005 0.000 0.290 946 I C 0.124 176.337 176.117 0.160 0.000 1.063 946 I CA -0.482 60.958 61.300 0.233 0.000 1.351 946 I CB 1.314 39.474 38.000 0.265 0.000 1.410 946 I HN -0.335 nan 8.210 nan 0.000 0.505 947 V N 6.472 126.475 119.914 0.148 0.000 2.442 947 V HA -0.048 4.075 4.120 0.005 0.000 0.272 947 V C 0.608 176.749 176.094 0.079 0.000 0.989 947 V CA 0.635 62.997 62.300 0.104 0.000 1.123 947 V CB -0.328 31.554 31.823 0.099 0.000 1.008 947 V HN 0.835 nan 8.190 nan 0.000 0.469 956 P HA 0.594 nan 4.420 nan 0.000 0.281 956 P C -2.495 174.481 177.300 -0.539 0.000 1.264 956 P CA -0.987 61.893 63.100 -0.366 0.000 0.824 956 P CB 1.214 32.694 31.700 -0.366 0.000 1.092 957 P HA 0.259 nan 4.420 nan 0.000 0.274 957 P C -0.627 176.374 177.300 -0.497 0.000 1.256 957 P CA -0.370 62.332 63.100 -0.664 0.000 0.795 957 P CB 0.419 31.720 31.700 -0.664 0.000 1.038 958 A N 0.121 122.848 122.820 -0.155 0.000 2.304 958 A HA 0.213 4.537 4.320 0.005 0.000 0.271 958 A C 0.370 178.063 177.584 0.182 0.000 1.091 958 A CA -0.564 51.484 52.037 0.019 0.000 0.812 958 A CB -0.202 18.796 19.000 -0.003 0.000 1.056 958 A HN 0.658 nan 8.150 nan 0.000 0.489 959 E N -0.098 120.199 120.200 0.163 0.000 2.414 959 E HA 0.345 4.698 4.350 0.005 0.000 0.263 959 E C 1.230 177.868 176.600 0.064 0.000 1.000 959 E CA 0.991 57.457 56.400 0.111 0.000 0.914 959 E CB 0.088 29.794 29.700 0.010 0.000 0.948 959 E HN 1.442 nan 8.360 nan 0.000 0.444 960 G N 3.554 112.381 108.800 0.045 0.000 2.253 960 G HA2 -0.365 3.598 3.960 0.005 0.000 0.251 960 G HA3 -0.365 3.598 3.960 0.005 0.000 0.251 960 G C 0.246 175.174 174.900 0.047 0.000 0.998 960 G CA 0.400 45.516 45.100 0.027 0.000 0.621 960 G HN 0.671 nan 8.290 nan 0.000 0.524 961 E N 1.067 121.311 120.200 0.073 0.000 2.414 961 E HA 0.364 4.717 4.350 0.005 0.000 0.263 961 E C 1.144 177.783 176.600 0.065 0.000 1.000 961 E CA 0.062 56.493 56.400 0.052 0.000 0.914 961 E CB 0.716 30.428 29.700 0.020 0.000 0.948 961 E HN 0.851 nan 8.360 nan 0.000 0.444 962 V N 2.892 122.835 119.914 0.047 0.000 2.555 962 V HA 0.407 4.530 4.120 0.005 0.000 0.286 962 V C 0.175 176.307 176.094 0.065 0.000 1.044 962 V CA -0.390 61.945 62.300 0.058 0.000 1.026 962 V CB 0.524 32.377 31.823 0.049 0.000 0.981 962 V HN 0.444 nan 8.190 nan 0.000 0.480 963 V N 1.850 121.819 119.914 0.093 0.000 3.114 963 V HA 0.674 4.797 4.120 0.005 0.000 0.308 963 V C -0.941 175.244 176.094 0.151 0.000 1.168 963 V CA -0.843 61.522 62.300 0.108 0.000 1.015 963 V CB 2.271 34.167 31.823 0.122 0.000 1.050 963 V HN 0.837 nan 8.190 nan 0.000 0.433 964 Q N 1.687 121.579 119.800 0.153 0.000 2.290 964 Q HA 0.689 5.032 4.340 0.005 0.000 0.259 964 Q C -0.859 175.287 176.000 0.243 0.000 0.941 964 Q CA -0.442 55.472 55.803 0.185 0.000 0.912 964 Q CB 2.044 30.859 28.738 0.129 0.000 1.244 964 Q HN 0.758 nan 8.270 nan 0.000 0.441 965 V N 2.944 123.068 119.914 0.349 0.000 2.384 965 V HA 0.358 4.481 4.120 0.005 0.000 0.287 965 V C 0.078 176.443 176.094 0.452 0.000 1.020 965 V CA -0.932 61.632 62.300 0.439 0.000 0.850 965 V CB 1.693 33.905 31.823 0.649 0.000 0.987 965 V HN 0.568 nan 8.190 nan 0.000 0.436 966 R N 5.100 125.817 120.500 0.362 0.000 2.242 966 R HA 0.164 4.507 4.340 0.005 0.000 0.334 966 R C -0.378 176.171 176.300 0.415 0.000 1.071 966 R CA -0.049 56.243 56.100 0.319 0.000 0.922 966 R CB 0.224 30.644 30.300 0.201 0.000 1.023 966 R HN 0.815 nan 8.270 nan 0.000 0.458 967 W N 4.030 125.485 121.300 0.259 0.000 2.166 967 W HA 0.099 4.761 4.660 0.003 0.000 0.364 967 W C 0.207 176.814 176.519 0.148 0.000 1.344 967 W CA -0.419 57.044 57.345 0.196 0.000 1.471 967 W CB 1.204 30.745 29.460 0.135 0.000 1.220 967 W HN 0.565 nan 8.180 nan 0.000 0.666 968 T N 1.221 115.299 114.554 -0.794 0.000 2.849 968 T HA -0.250 4.103 4.350 0.005 0.000 0.270 968 T C 0.981 175.627 174.700 -0.089 0.000 1.066 968 T CA 1.964 63.784 62.100 -0.468 0.000 1.130 968 T CB -0.305 68.179 68.868 -0.639 0.000 0.864 968 T HN 0.476 nan 8.240 nan 0.000 0.481 969 D N 0.484 120.966 120.400 0.138 0.000 2.363 969 D HA 0.157 4.800 4.640 0.005 0.000 0.226 969 D C 1.611 178.006 176.300 0.159 0.000 1.020 969 D CA 0.806 54.925 54.000 0.199 0.000 0.892 969 D CB -0.698 40.296 40.800 0.323 0.000 0.900 969 D HN 0.460 nan 8.370 nan 0.000 0.531 970 G N -0.677 108.215 108.800 0.154 0.000 2.217 970 G HA2 -0.277 3.686 3.960 0.005 0.000 0.246 970 G HA3 -0.277 3.686 3.960 0.005 0.000 0.246 970 G C 0.291 175.262 174.900 0.119 0.000 0.990 970 G CA 0.061 45.227 45.100 0.111 0.000 0.627 970 G HN 0.391 nan 8.290 nan 0.000 0.522 971 Q N -0.007 119.892 119.800 0.165 0.000 2.317 971 Q HA 0.593 4.937 4.340 0.005 0.000 0.229 971 Q C 0.239 176.255 176.000 0.027 0.000 0.984 971 Q CA -0.263 55.550 55.803 0.017 0.000 0.911 971 Q CB 1.876 30.532 28.738 -0.136 0.000 1.217 971 Q HN 0.323 nan 8.270 nan 0.000 0.501 972 V N 2.227 122.045 119.914 -0.160 0.000 2.435 972 V HA 0.340 4.463 4.120 0.005 0.000 0.290 972 V C -1.038 174.912 176.094 -0.240 0.000 1.030 972 V CA -0.612 61.668 62.300 -0.032 0.000 0.881 972 V CB 0.692 32.523 31.823 0.013 0.000 0.983 972 V HN 0.549 nan 8.190 nan 0.000 0.445 973 Y N 1.762 122.133 120.300 0.118 0.000 2.429 973 Y HA 0.694 5.248 4.550 0.007 0.000 0.342 973 Y C 0.845 176.868 175.900 0.204 0.000 1.004 973 Y CA -0.616 57.535 58.100 0.085 0.000 1.075 973 Y CB 1.893 40.280 38.460 -0.121 0.000 1.214 973 Y HN 0.727 nan 8.280 nan 0.000 0.455 974 G N 0.784 109.762 108.800 0.297 0.000 2.467 974 G HA2 0.594 4.557 3.960 0.005 0.000 0.257 974 G HA3 0.594 4.557 3.960 0.005 0.000 0.257 974 G C -0.789 174.307 174.900 0.326 0.000 1.227 974 G CA 0.199 45.447 45.100 0.245 0.000 0.835 974 G HN 0.882 nan 8.290 nan 0.000 0.556 975 A N 1.690 124.648 122.820 0.229 0.000 2.536 975 A HA 0.826 5.149 4.320 0.005 0.000 0.293 975 A C -0.927 176.701 177.584 0.073 0.000 1.119 975 A CA -0.874 51.249 52.037 0.143 0.000 0.654 975 A CB 1.297 20.301 19.000 0.007 0.000 1.291 975 A HN 0.602 nan 8.150 nan 0.000 0.439 976 K N 0.191 120.598 120.400 0.012 0.000 2.376 976 K HA 0.490 4.813 4.320 0.005 0.000 0.257 976 K C -1.317 175.291 176.600 0.013 0.000 0.939 976 K CA -0.336 55.969 56.287 0.029 0.000 0.809 976 K CB 2.172 34.678 32.500 0.011 0.000 1.121 976 K HN 0.526 nan 8.250 nan 0.000 0.425 977 F N 3.165 123.064 119.950 -0.084 0.000 2.529 977 F HA -0.016 4.515 4.527 0.007 0.000 0.365 977 F C 0.698 176.428 175.800 -0.118 0.000 1.102 977 F CA 0.270 58.195 58.000 -0.124 0.000 1.271 977 F CB 0.636 39.539 39.000 -0.162 0.000 1.120 977 F HN 0.293 nan 8.300 nan 0.000 0.579 978 V N 4.338 123.713 119.914 -0.898 0.000 2.721 978 V HA 0.533 4.656 4.120 0.005 0.000 0.236 978 V C 0.488 176.091 176.094 -0.818 0.000 1.116 978 V CA 0.723 62.645 62.300 -0.629 0.000 1.148 978 V CB -0.059 31.522 31.823 -0.403 0.000 0.886 978 V HN 0.964 nan 8.190 nan 0.000 0.490 979 A N -0.782 121.336 122.820 -1.171 0.000 2.586 979 A HA 0.674 4.997 4.320 0.005 0.000 0.291 979 A C -0.820 176.372 177.584 -0.654 0.000 1.062 979 A CA 0.074 51.637 52.037 -0.790 0.000 0.666 979 A CB 1.347 20.049 19.000 -0.495 0.000 1.281 979 A HN 0.095 nan 8.150 nan 0.000 0.421 980 S N 0.136 115.683 115.700 -0.255 0.000 2.578 980 S HA 0.690 5.164 4.470 0.005 0.000 0.283 980 S C -1.031 173.428 174.600 -0.235 0.000 1.195 980 S CA -0.428 57.801 58.200 0.048 0.000 1.050 980 S CB 0.337 63.694 63.200 0.262 0.000 1.012 980 S HN 0.615 nan 8.310 nan 0.000 0.511 981 H N 3.870 123.097 119.070 0.263 0.000 2.906 981 H HA 0.362 4.921 4.556 0.005 0.000 0.324 981 H C -2.699 172.764 175.328 0.224 0.000 0.973 981 H CA -1.625 54.541 56.048 0.197 0.000 1.321 981 H CB 1.689 31.555 29.762 0.173 0.000 1.535 981 H HN 0.495 nan 8.280 nan 0.000 0.518 982 P HA 0.199 nan 4.420 nan 0.000 0.282 982 P C -0.284 177.140 177.300 0.206 0.000 1.274 982 P CA -0.275 62.950 63.100 0.208 0.000 0.770 982 P CB 1.230 33.009 31.700 0.131 0.000 0.867 983 I N 3.142 123.862 120.570 0.250 0.000 2.509 983 I HA 0.251 4.424 4.170 0.005 0.000 0.293 983 I C 0.454 176.645 176.117 0.124 0.000 1.020 983 I CA -1.149 60.262 61.300 0.184 0.000 1.088 983 I CB 1.770 39.879 38.000 0.181 0.000 1.267 983 I HN 0.242 nan 8.210 nan 0.000 0.430 984 Q N 4.893 124.720 119.800 0.047 0.000 2.271 984 Q HA 0.329 4.672 4.340 0.005 0.000 0.273 984 Q C -0.349 175.564 176.000 -0.145 0.000 1.051 984 Q CA 0.369 56.122 55.803 -0.084 0.000 0.901 984 Q CB 0.522 29.210 28.738 -0.083 0.000 1.174 984 Q HN 0.316 nan 8.270 nan 0.000 0.385 985 M N 2.602 122.057 119.600 -0.241 0.000 2.537 985 M HA 0.433 4.916 4.480 0.005 0.000 0.324 985 M C -1.007 175.037 176.300 -0.427 0.000 1.187 985 M CA -0.691 54.524 55.300 -0.142 0.000 0.993 985 M CB 1.198 33.814 32.600 0.026 0.000 1.666 985 M HN 0.506 nan 8.290 nan 0.000 0.461 986 Y N 0.190 120.511 120.300 0.036 0.000 2.361 986 Y HA 0.431 4.980 4.550 -0.001 0.000 0.337 986 Y C 0.034 175.943 175.900 0.015 0.000 0.965 986 Y CA -0.817 57.292 58.100 0.016 0.000 1.091 986 Y CB 1.578 40.038 38.460 -0.000 0.000 1.182 986 Y HN 0.562 nan 8.280 nan 0.000 0.450 987 Q N 3.850 123.721 119.800 0.119 0.000 2.360 987 Q HA 0.612 4.956 4.340 0.005 0.000 0.254 987 Q C -1.252 174.772 176.000 0.040 0.000 0.975 987 Q CA -0.850 54.995 55.803 0.070 0.000 0.912 987 Q CB 0.984 29.743 28.738 0.035 0.000 1.212 987 Q HN 0.655 nan 8.270 nan 0.000 0.452 988 V N 1.069 120.983 119.914 -0.000 0.000 2.532 988 V HA 0.617 4.740 4.120 0.005 0.000 0.295 988 V C -0.648 175.324 176.094 -0.204 0.000 1.041 988 V CA -0.811 61.409 62.300 -0.133 0.000 0.926 988 V CB 1.670 33.349 31.823 -0.240 0.000 0.992 988 V HN 0.892 nan 8.190 nan 0.000 0.457 989 E N 2.597 122.646 120.200 -0.251 0.000 2.176 989 E HA 0.566 4.920 4.350 0.005 0.000 0.267 989 E C -1.484 174.958 176.600 -0.262 0.000 0.893 989 E CA -0.678 55.628 56.400 -0.157 0.000 0.761 989 E CB 1.522 31.193 29.700 -0.048 0.000 1.133 989 E HN 0.658 nan 8.360 nan 0.000 0.409 990 F N 1.792 121.753 119.950 0.018 0.000 2.321 990 F HA 0.252 4.782 4.527 0.006 0.000 0.318 990 F C 1.748 177.554 175.800 0.010 0.000 1.129 990 F CA -0.424 57.593 58.000 0.027 0.000 1.074 990 F CB 0.503 39.527 39.000 0.040 0.000 1.432 990 F HN 0.598 nan 8.300 nan 0.000 0.502 991 E N 0.156 120.488 120.200 0.220 0.000 2.085 991 E HA -0.221 4.133 4.350 0.005 0.000 0.194 991 E C 1.122 177.769 176.600 0.080 0.000 0.994 991 E CA 1.599 58.065 56.400 0.109 0.000 0.801 991 E CB -0.249 29.498 29.700 0.079 0.000 0.743 991 E HN 0.570 nan 8.360 nan 0.000 0.453 992 D N -0.773 119.674 120.400 0.079 0.000 2.323 992 D HA 0.017 4.661 4.640 0.005 0.000 0.239 992 D C 1.181 177.523 176.300 0.070 0.000 1.129 992 D CA 0.701 54.734 54.000 0.054 0.000 0.865 992 D CB 0.091 40.910 40.800 0.030 0.000 0.913 992 D HN 0.266 nan 8.370 nan 0.000 0.517 993 G N 0.405 109.260 108.800 0.091 0.000 2.212 993 G HA2 -0.340 3.623 3.960 0.005 0.000 0.266 993 G HA3 -0.340 3.623 3.960 0.005 0.000 0.266 993 G C 0.515 175.464 174.900 0.082 0.000 0.978 993 G CA 0.650 45.793 45.100 0.072 0.000 0.632 993 G HN 0.845 nan 8.290 nan 0.000 0.537 994 S N -0.088 115.677 115.700 0.109 0.000 2.589 994 S HA 0.633 5.106 4.470 0.005 0.000 0.265 994 S C -0.051 174.651 174.600 0.169 0.000 1.342 994 S CA 0.264 58.507 58.200 0.071 0.000 1.005 994 S CB 1.455 64.606 63.200 -0.080 0.000 0.909 994 S HN 0.670 nan 8.310 nan 0.000 0.555 995 Q N 0.331 120.194 119.800 0.106 0.000 2.416 995 Q HA 0.638 4.981 4.340 0.005 0.000 0.281 995 Q C -1.405 174.663 176.000 0.114 0.000 1.067 995 Q CA -0.730 55.148 55.803 0.125 0.000 0.809 995 Q CB 2.271 31.043 28.738 0.057 0.000 1.418 995 Q HN 0.692 nan 8.270 nan 0.000 0.411 996 L N 0.802 122.110 121.223 0.141 0.000 2.445 996 L HA 0.556 4.899 4.340 0.005 0.000 0.262 996 L C -0.974 175.959 176.870 0.105 0.000 0.974 996 L CA -1.051 53.865 54.840 0.126 0.000 0.822 996 L CB 2.562 44.741 42.059 0.199 0.000 1.339 996 L HN 0.317 nan 8.230 nan 0.000 0.409 997 V N 3.599 123.570 119.914 0.095 0.000 2.347 997 V HA 0.536 4.659 4.120 0.005 0.000 0.280 997 V C -0.027 176.149 176.094 0.138 0.000 1.021 997 V CA -0.472 61.892 62.300 0.106 0.000 0.847 997 V CB 1.635 33.509 31.823 0.085 0.000 0.990 997 V HN 0.512 nan 8.190 nan 0.000 0.444 998 V N 2.756 122.768 119.914 0.163 0.000 3.158 998 V HA 0.707 4.830 4.120 0.005 0.000 0.311 998 V C -0.438 175.784 176.094 0.212 0.000 1.181 998 V CA -1.281 61.118 62.300 0.165 0.000 1.054 998 V CB 2.135 34.041 31.823 0.138 0.000 1.085 998 V HN 0.663 nan 8.190 nan 0.000 0.446 999 K N 0.057 120.544 120.400 0.144 0.000 2.090 999 K HA 0.451 4.775 4.320 0.005 0.000 0.250 999 K C 0.881 177.537 176.600 0.093 0.000 1.004 999 K CA -0.718 55.654 56.287 0.141 0.000 0.919 999 K CB 1.111 33.610 32.500 -0.002 0.000 1.045 999 K HN 0.716 nan 8.250 nan 0.000 0.471 1000 R N 1.464 122.029 120.500 0.109 0.000 2.119 1000 R HA -0.213 4.130 4.340 0.005 0.000 0.246 1000 R C 1.049 177.209 176.300 -0.234 0.000 1.146 1000 R CA 2.003 58.018 56.100 -0.142 0.000 0.962 1000 R CB -0.463 29.820 30.300 -0.027 0.000 0.863 1000 R HN 0.651 nan 8.270 nan 0.000 0.442 1001 D N 0.072 120.377 120.400 -0.158 0.000 2.309 1001 D HA -0.122 4.521 4.640 0.005 0.000 0.212 1001 D C 0.346 176.475 176.300 -0.285 0.000 0.968 1001 D CA 1.051 54.928 54.000 -0.204 0.000 0.882 1001 D CB -0.058 40.684 40.800 -0.097 0.000 0.918 1001 D HN 0.372 nan 8.370 nan 0.000 0.503 1002 D N 0.003 120.295 120.400 -0.179 0.000 2.340 1002 D HA 0.043 4.686 4.640 0.005 0.000 0.217 1002 D C 0.054 176.299 176.300 -0.092 0.000 1.081 1002 D CA 0.095 54.066 54.000 -0.049 0.000 0.842 1002 D CB 1.342 42.188 40.800 0.077 0.000 0.934 1002 D HN -0.010 nan 8.370 nan 0.000 0.511 1003 V N 1.399 121.101 119.914 -0.353 0.000 2.459 1003 V HA 0.299 4.423 4.120 0.005 0.000 0.295 1003 V C -0.794 175.016 176.094 -0.474 0.000 1.029 1003 V CA -0.682 61.453 62.300 -0.275 0.000 0.874 1003 V CB 1.198 32.803 31.823 -0.362 0.000 0.985 1003 V HN -0.051 nan 8.190 nan 0.000 0.438 1004 Y N 1.816 122.103 120.300 -0.021 0.000 2.485 1004 Y HA 0.696 5.252 4.550 0.010 0.000 0.345 1004 Y C 0.569 176.440 175.900 -0.048 0.000 0.998 1004 Y CA -0.817 57.259 58.100 -0.040 0.000 1.059 1004 Y CB 2.382 40.813 38.460 -0.048 0.000 1.234 1004 Y HN 0.684 nan 8.280 nan 0.000 0.461 1005 T N 0.458 115.067 114.554 0.091 0.000 2.908 1005 T HA 0.802 5.155 4.350 0.005 0.000 0.290 1005 T C -0.647 174.076 174.700 0.038 0.000 1.034 1005 T CA -0.883 61.240 62.100 0.039 0.000 1.010 1005 T CB 1.107 69.974 68.868 -0.002 0.000 1.068 1005 T HN 0.520 nan 8.240 nan 0.000 0.481 1006 L N 0.892 122.124 121.223 0.015 0.000 2.440 1006 L HA 0.454 4.797 4.340 0.005 0.000 0.262 1006 L C 1.001 177.869 176.870 -0.003 0.000 1.072 1006 L CA -1.062 53.778 54.840 -0.001 0.000 0.798 1006 L CB 0.511 42.563 42.059 -0.011 0.000 1.307 1006 L HN 0.645 nan 8.230 nan 0.000 0.475 1007 D N -0.475 119.920 120.400 -0.008 0.000 2.312 1007 D HA -0.016 4.627 4.640 0.005 0.000 0.211 1007 D C 0.042 176.339 176.300 -0.005 0.000 0.964 1007 D CA 1.057 55.053 54.000 -0.007 0.000 0.877 1007 D CB 0.286 41.080 40.800 -0.010 0.000 0.924 1007 D HN 0.394 nan 8.370 nan 0.000 0.515 1008 E N 0.101 120.298 120.200 -0.005 0.000 2.336 1008 E HA 0.269 4.622 4.350 0.005 0.000 0.267 1008 E C -0.487 176.113 176.600 -0.000 0.000 0.906 1008 E CA -0.745 55.654 56.400 -0.003 0.000 0.781 1008 E CB 1.961 31.659 29.700 -0.003 0.000 1.261 1008 E HN -0.024 nan 8.360 nan 0.000 0.436 1009 E N 1.242 121.442 120.200 0.001 0.000 2.442 1009 E HA 0.014 4.367 4.350 0.005 0.000 0.262 1009 E C -0.399 176.204 176.600 0.006 0.000 1.004 1009 E CA 0.108 56.510 56.400 0.003 0.000 0.928 1009 E CB 0.573 30.275 29.700 0.004 0.000 0.937 1009 E HN 0.198 nan 8.360 nan 0.000 0.446 1010 L N 5.552 126.780 121.223 0.009 0.000 2.426 1010 L HA 0.205 4.548 4.340 0.005 0.000 0.271 1010 L C -1.406 175.472 176.870 0.015 0.000 1.169 1010 L CA -1.470 53.379 54.840 0.014 0.000 0.836 1010 L CB 0.040 42.111 42.059 0.020 0.000 1.112 1010 L HN 0.488 nan 8.230 nan 0.000 0.465 1011 P HA 0.000 nan 4.420 nan 0.000 0.216 1011 P CA 0.000 63.110 63.100 0.017 0.000 0.800 1011 P CB 0.000 31.710 31.700 0.016 0.000 0.726