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 2cxk_1_D DATA FIRST_RESID 871 DATA SEQUENCE GXVTDYSPEW SYPEGGVKVL ITGPWQEASN NYSCLFDQIS VPASLIQPGV DATA SEQUENCE LRCYCPAHDT GLVTLQVAFN NQIISNSVVF EYKS 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 871 G HA2 0.000 nan 3.960 nan 0.000 0.244 871 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 871 G C 0.000 174.933 174.900 0.055 0.000 0.946 871 G CA 0.000 45.119 45.100 0.032 0.000 0.502 874 T N -1.240 113.327 114.554 0.022 0.000 3.044 874 T HA 0.255 4.605 4.350 0.001 0.000 0.255 874 T C 0.316 175.068 174.700 0.087 0.000 1.073 874 T CA 1.008 63.117 62.100 0.015 0.000 1.125 874 T CB 0.583 69.414 68.868 -0.061 0.000 0.908 874 T HN 0.634 nan 8.240 nan 0.000 0.480 875 D N -0.327 120.173 120.400 0.167 0.000 2.694 875 D HA 0.400 5.041 4.640 0.001 0.000 0.260 875 D C -2.095 174.413 176.300 0.346 0.000 1.250 875 D CA -0.623 53.488 54.000 0.185 0.000 0.763 875 D CB 2.145 42.976 40.800 0.052 0.000 1.311 875 D HN 0.308 nan 8.370 nan 0.000 0.420 876 Y N -1.389 118.947 120.300 0.059 0.000 2.592 876 Y HA 0.691 5.242 4.550 0.001 0.000 0.334 876 Y C -1.276 174.664 175.900 0.066 0.000 1.136 876 Y CA -0.948 57.198 58.100 0.075 0.000 1.042 876 Y CB 1.308 39.828 38.460 0.099 0.000 1.325 876 Y HN 0.172 nan 8.280 nan 0.000 0.457 877 S N 3.402 119.181 115.700 0.132 0.000 2.562 877 S HA 0.671 5.142 4.470 0.001 0.000 0.274 877 S C -3.195 171.437 174.600 0.053 0.000 1.160 877 S CA -1.067 57.148 58.200 0.026 0.000 0.933 877 S CB 1.800 64.991 63.200 -0.015 0.000 1.100 877 S HN 0.666 nan 8.310 nan 0.000 0.468 878 P HA 0.312 nan 4.420 nan 0.000 0.277 878 P C -0.150 177.131 177.300 -0.031 0.000 1.271 878 P CA -0.151 62.882 63.100 -0.112 0.000 0.795 878 P CB 0.531 32.002 31.700 -0.382 0.000 1.101 879 E N 0.298 120.423 120.200 -0.125 0.000 2.465 879 E HA 0.076 4.426 4.350 0.001 0.000 0.195 879 E C -0.187 176.019 176.600 -0.657 0.000 1.028 879 E CA -0.074 56.233 56.400 -0.155 0.000 0.899 879 E CB -0.085 29.531 29.700 -0.139 0.000 1.032 879 E HN 0.598 nan 8.360 nan 0.000 0.468 880 W N -0.217 120.558 121.300 -0.874 0.000 2.988 880 W HA 0.704 5.364 4.660 0.000 0.000 0.355 880 W C -1.442 174.700 176.519 -0.629 0.000 1.233 880 W CA -1.000 55.739 57.345 -1.011 0.000 1.176 880 W CB 0.934 30.068 29.460 -0.543 0.000 1.477 880 W HN -0.102 nan 8.180 nan 0.000 0.582 881 S N -0.158 115.344 115.700 -0.330 0.000 2.587 881 S HA 0.612 5.083 4.470 0.001 0.000 0.269 881 S C -1.947 172.726 174.600 0.123 0.000 1.154 881 S CA -0.383 57.634 58.200 -0.304 0.000 0.824 881 S CB 1.012 64.153 63.200 -0.099 0.000 1.118 881 S HN 0.342 nan 8.310 nan 0.000 0.462 882 Y N 1.557 122.035 120.300 0.296 0.000 2.326 882 Y HA 0.380 4.931 4.550 0.001 0.000 0.324 882 Y C -1.444 174.698 175.900 0.404 0.000 1.291 882 Y CA -1.619 56.695 58.100 0.357 0.000 1.348 882 Y CB -0.023 38.595 38.460 0.264 0.000 1.294 882 Y HN 0.474 nan 8.280 nan 0.000 0.525 883 P HA -0.234 nan 4.420 nan 0.000 0.217 883 P C 1.166 178.612 177.300 0.243 0.000 1.151 883 P CA 2.201 65.509 63.100 0.347 0.000 0.849 883 P CB 0.217 32.049 31.700 0.219 0.000 0.787 884 E N -0.343 119.996 120.200 0.230 0.000 2.204 884 E HA -0.062 4.289 4.350 0.001 0.000 0.195 884 E C 1.381 178.072 176.600 0.152 0.000 0.990 884 E CA 1.297 57.786 56.400 0.148 0.000 0.821 884 E CB -1.130 28.643 29.700 0.122 0.000 0.750 884 E HN 0.219 nan 8.360 nan 0.000 0.477 885 G N 0.866 109.811 108.800 0.241 0.000 2.525 885 G HA2 -0.163 3.797 3.960 0.001 0.000 0.248 885 G HA3 -0.163 3.797 3.960 0.001 0.000 0.248 885 G C 0.768 175.724 174.900 0.093 0.000 1.238 885 G CA 0.976 46.197 45.100 0.202 0.000 0.926 885 G HN 1.190 nan 8.290 nan 0.000 0.574 886 G N -2.511 106.310 108.800 0.034 0.000 2.246 886 G HA2 0.170 4.130 3.960 0.001 0.000 0.273 886 G HA3 0.170 4.130 3.960 0.001 0.000 0.273 886 G C 0.165 175.076 174.900 0.018 0.000 1.055 886 G CA 0.968 46.074 45.100 0.011 0.000 0.851 886 G HN 1.883 nan 8.290 nan 0.000 0.500 887 V N 0.188 120.119 119.914 0.028 0.000 2.495 887 V HA 0.472 4.593 4.120 0.001 0.000 0.298 887 V C 0.720 176.875 176.094 0.102 0.000 1.031 887 V CA -1.006 61.305 62.300 0.018 0.000 0.871 887 V CB 1.878 33.652 31.823 -0.081 0.000 0.988 887 V HN 0.483 nan 8.190 nan 0.000 0.432 888 K N 3.452 123.955 120.400 0.171 0.000 2.401 888 K HA 0.469 4.789 4.320 0.001 0.000 0.278 888 K C -1.131 175.500 176.600 0.052 0.000 1.018 888 K CA -0.098 56.302 56.287 0.189 0.000 0.981 888 K CB 0.893 33.532 32.500 0.232 0.000 0.933 888 K HN 0.494 nan 8.250 nan 0.000 0.477 889 V N 6.071 125.989 119.914 0.007 0.000 2.638 889 V HA 0.346 4.466 4.120 0.001 0.000 0.306 889 V C -0.467 175.646 176.094 0.032 0.000 1.052 889 V CA -0.919 61.425 62.300 0.074 0.000 0.885 889 V CB 1.621 33.553 31.823 0.181 0.000 0.999 889 V HN 0.701 nan 8.190 nan 0.000 0.424 890 L N 5.590 126.854 121.223 0.068 0.000 2.307 890 L HA 0.653 4.993 4.340 0.001 0.000 0.284 890 L C -0.775 176.172 176.870 0.129 0.000 1.023 890 L CA -0.431 54.444 54.840 0.058 0.000 0.810 890 L CB 1.706 43.795 42.059 0.049 0.000 1.231 890 L HN 0.484 nan 8.230 nan 0.000 0.423 891 I N 2.166 122.812 120.570 0.126 0.000 2.447 891 I HA 0.297 4.467 4.170 0.001 0.000 0.287 891 I C 0.132 176.463 176.117 0.358 0.000 1.023 891 I CA -0.428 61.005 61.300 0.221 0.000 1.083 891 I CB 2.251 40.317 38.000 0.111 0.000 1.245 891 I HN 0.581 nan 8.210 nan 0.000 0.434 892 T N 1.938 116.672 114.554 0.300 0.000 2.902 892 T HA 0.919 5.269 4.350 0.001 0.000 0.283 892 T C 0.055 174.737 174.700 -0.029 0.000 1.009 892 T CA -0.532 61.670 62.100 0.170 0.000 1.051 892 T CB 2.224 71.118 68.868 0.043 0.000 0.999 892 T HN 0.925 nan 8.240 nan 0.000 0.474 893 G N 1.294 109.711 108.800 -0.638 0.000 2.348 893 G HA2 0.506 4.467 3.960 0.001 0.000 0.296 893 G HA3 0.506 4.467 3.960 0.001 0.000 0.296 893 G C -2.757 171.344 174.900 -1.333 0.000 1.258 893 G CA -0.689 43.664 45.100 -1.244 0.000 0.868 893 G HN 0.525 nan 8.290 nan 0.000 0.488 894 P HA 0.153 nan 4.420 nan 0.000 0.253 894 P C -0.425 176.680 177.300 -0.325 0.000 1.459 894 P CA -0.340 62.396 63.100 -0.605 0.000 0.908 894 P CB -0.478 30.995 31.700 -0.379 0.000 1.470 895 W N 1.206 122.480 121.300 -0.043 0.000 2.692 895 W HA 0.155 4.815 4.660 0.000 0.000 0.339 895 W C 1.142 177.660 176.519 -0.003 0.000 1.415 895 W CA -0.918 56.399 57.345 -0.047 0.000 1.389 895 W CB -0.003 29.265 29.460 -0.319 0.000 1.492 895 W HN 0.060 nan 8.180 nan 0.000 0.545 896 Q N 1.298 121.254 119.800 0.260 0.000 2.369 896 Q HA 0.005 4.345 4.340 0.001 0.000 0.254 896 Q C 0.731 176.844 176.000 0.190 0.000 0.858 896 Q CA 0.305 56.200 55.803 0.154 0.000 0.961 896 Q CB -0.064 28.711 28.738 0.062 0.000 1.119 896 Q HN 0.517 nan 8.270 nan 0.000 0.538 897 E N 1.257 121.587 120.200 0.217 0.000 2.641 897 E HA -0.091 4.260 4.350 0.001 0.000 0.272 897 E C 0.629 177.391 176.600 0.269 0.000 0.990 897 E CA 0.674 57.153 56.400 0.131 0.000 0.971 897 E CB 0.524 30.121 29.700 -0.172 0.000 0.967 897 E HN 0.232 nan 8.360 nan 0.000 0.464 898 A N 2.910 125.842 122.820 0.185 0.000 1.956 898 A HA -0.026 4.295 4.320 0.001 0.000 0.212 898 A C 1.278 178.978 177.584 0.193 0.000 1.188 898 A CA 0.491 52.632 52.037 0.174 0.000 0.675 898 A CB 0.176 19.240 19.000 0.107 0.000 0.845 898 A HN 0.467 nan 8.150 nan 0.000 0.455 899 S N 2.014 117.838 115.700 0.207 0.000 2.552 899 S HA 0.030 4.501 4.470 0.001 0.000 0.289 899 S C 0.475 175.137 174.600 0.103 0.000 1.304 899 S CA -0.112 58.175 58.200 0.144 0.000 1.063 899 S CB -0.087 63.211 63.200 0.162 0.000 0.848 899 S HN 0.585 nan 8.310 nan 0.000 0.499 900 N N 3.896 122.609 118.700 0.021 0.000 3.245 900 N HA 0.096 4.836 4.740 0.001 0.000 0.296 900 N C -0.776 174.648 175.510 -0.144 0.000 1.254 900 N CA -0.308 52.749 53.050 0.012 0.000 1.190 900 N CB -0.567 37.938 38.487 0.030 0.000 1.460 900 N HN 0.536 nan 8.380 nan 0.000 0.538 901 N N 0.223 118.680 118.700 -0.405 0.000 2.351 901 N HA 0.136 4.876 4.740 0.001 0.000 0.254 901 N C -1.171 173.934 175.510 -0.675 0.000 1.241 901 N CA -0.386 52.280 53.050 -0.639 0.000 0.883 901 N CB 0.265 38.156 38.487 -0.993 0.000 1.202 901 N HN 0.297 nan 8.380 nan 0.000 0.512 902 Y N 0.941 121.075 120.300 -0.277 0.000 2.301 902 Y HA 0.462 5.012 4.550 0.001 0.000 0.328 902 Y C 0.958 176.754 175.900 -0.173 0.000 1.242 902 Y CA -0.495 57.506 58.100 -0.165 0.000 1.323 902 Y CB 1.072 39.474 38.460 -0.096 0.000 1.266 902 Y HN -0.023 nan 8.280 nan 0.000 0.527 903 S N 0.110 115.821 115.700 0.017 0.000 2.588 903 S HA 0.754 5.225 4.470 0.001 0.000 0.269 903 S C -1.686 172.869 174.600 -0.075 0.000 1.157 903 S CA -1.011 57.166 58.200 -0.039 0.000 0.824 903 S CB 1.134 64.303 63.200 -0.052 0.000 1.126 903 S HN 0.596 nan 8.310 nan 0.000 0.464 904 C N 1.398 120.666 119.300 -0.054 0.000 2.498 904 C HA 0.777 5.238 4.460 0.001 0.000 0.316 904 C C -1.066 173.909 174.990 -0.026 0.000 1.209 904 C CA -0.677 58.279 59.018 -0.103 0.000 1.518 904 C CB 0.561 28.243 27.740 -0.096 0.000 2.147 904 C HN 0.799 nan 8.230 nan 0.000 0.483 905 L N 3.052 124.189 121.223 -0.143 0.000 2.305 905 L HA 0.538 4.878 4.340 0.001 0.000 0.284 905 L C -0.690 176.075 176.870 -0.174 0.000 1.013 905 L CA 0.121 54.931 54.840 -0.051 0.000 0.819 905 L CB 0.269 42.298 42.059 -0.050 0.000 1.227 905 L HN 0.470 nan 8.230 nan 0.000 0.417 906 F N 2.275 122.185 119.950 -0.066 0.000 2.332 906 F HA 0.282 4.810 4.527 0.001 0.000 0.368 906 F C 0.684 176.503 175.800 0.031 0.000 1.110 906 F CA -0.813 57.158 58.000 -0.049 0.000 1.087 906 F CB 0.720 39.692 39.000 -0.048 0.000 1.235 906 F HN 0.643 nan 8.300 nan 0.000 0.470 907 D N 3.024 123.501 120.400 0.129 0.000 2.689 907 D HA -0.257 4.384 4.640 0.001 0.000 0.237 907 D C 0.829 177.206 176.300 0.128 0.000 1.148 907 D CA 1.131 55.214 54.000 0.139 0.000 0.656 907 D CB -0.420 40.511 40.800 0.219 0.000 1.050 907 D HN 0.704 nan 8.370 nan 0.000 0.426 908 Q N -2.289 117.557 119.800 0.078 0.000 2.258 908 Q HA -0.234 4.107 4.340 0.001 0.000 0.167 908 Q C 0.597 176.642 176.000 0.075 0.000 0.586 908 Q CA 1.642 57.481 55.803 0.059 0.000 1.398 908 Q CB -1.846 26.922 28.738 0.050 0.000 1.415 908 Q HN 0.757 nan 8.270 nan 0.000 0.903 909 I N 1.904 122.548 120.570 0.123 0.000 2.517 909 I HA 0.090 4.260 4.170 0.001 0.000 0.285 909 I C 0.921 177.112 176.117 0.124 0.000 1.106 909 I CA 0.172 61.539 61.300 0.112 0.000 1.402 909 I CB 0.943 39.023 38.000 0.133 0.000 1.399 909 I HN -0.008 nan 8.210 nan 0.000 0.535 910 S N 6.724 122.467 115.700 0.071 0.000 2.562 910 S HA 0.643 5.113 4.470 0.001 0.000 0.275 910 S C -0.447 174.186 174.600 0.054 0.000 1.281 910 S CA -0.613 57.623 58.200 0.061 0.000 1.045 910 S CB 0.946 64.159 63.200 0.021 0.000 0.962 910 S HN 0.457 nan 8.310 nan 0.000 0.503 911 V N 2.479 122.431 119.914 0.064 0.000 2.971 911 V HA 0.795 4.915 4.120 0.001 0.000 0.309 911 V C -2.797 173.309 176.094 0.019 0.000 1.130 911 V CA -2.377 59.946 62.300 0.039 0.000 0.964 911 V CB 1.633 33.474 31.823 0.030 0.000 1.029 911 V HN 0.776 nan 8.190 nan 0.000 0.427 912 P HA 0.598 nan 4.420 nan 0.000 0.274 912 P C -0.613 176.665 177.300 -0.036 0.000 1.246 912 P CA -0.029 63.064 63.100 -0.012 0.000 0.795 912 P CB 1.605 33.305 31.700 -0.000 0.000 1.006 913 A N 0.885 123.680 122.820 -0.043 0.000 2.515 913 A HA 0.637 4.957 4.320 0.001 0.000 0.298 913 A C -0.731 176.824 177.584 -0.048 0.000 1.059 913 A CA -0.505 51.480 52.037 -0.086 0.000 0.698 913 A CB 1.209 20.138 19.000 -0.119 0.000 1.289 913 A HN 0.404 nan 8.150 nan 0.000 0.404 914 S N 0.474 116.123 115.700 -0.084 0.000 2.482 914 S HA 0.513 4.984 4.470 0.001 0.000 0.303 914 S C -0.785 173.777 174.600 -0.063 0.000 1.091 914 S CA -0.442 57.738 58.200 -0.033 0.000 1.057 914 S CB 1.372 64.558 63.200 -0.023 0.000 1.031 914 S HN 0.771 nan 8.310 nan 0.000 0.485 915 L N 5.254 126.467 121.223 -0.016 0.000 2.334 915 L HA 0.373 4.713 4.340 0.001 0.000 0.286 915 L C 0.969 177.844 176.870 0.009 0.000 1.108 915 L CA -0.058 54.758 54.840 -0.041 0.000 0.875 915 L CB -0.421 41.653 42.059 0.026 0.000 1.246 915 L HN 0.811 nan 8.230 nan 0.000 0.439 916 I N 1.441 122.010 120.570 -0.003 0.000 2.614 916 I HA -0.021 4.150 4.170 0.001 0.000 0.258 916 I C 0.407 176.539 176.117 0.025 0.000 1.189 916 I CA 0.490 61.798 61.300 0.013 0.000 1.462 916 I CB -0.336 37.668 38.000 0.007 0.000 1.092 916 I HN 0.729 nan 8.210 nan 0.000 0.442 917 Q N -0.383 119.435 119.800 0.030 0.000 2.776 917 Q HA 0.468 4.808 4.340 0.001 0.000 0.289 917 Q C -3.096 172.929 176.000 0.042 0.000 0.912 917 Q CA -1.871 53.953 55.803 0.035 0.000 0.789 917 Q CB 0.477 29.230 28.738 0.025 0.000 1.498 917 Q HN -0.227 nan 8.270 nan 0.000 0.408 918 P HA -0.000 nan 4.420 nan 0.000 0.257 918 P C 0.620 177.931 177.300 0.017 0.000 1.162 918 P CA 2.559 65.681 63.100 0.036 0.000 0.762 918 P CB 0.035 31.746 31.700 0.018 0.000 0.753 919 G N 1.627 110.442 108.800 0.024 0.000 2.155 919 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 919 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 919 G C -0.046 174.892 174.900 0.063 0.000 0.983 919 G CA -0.033 45.022 45.100 -0.076 0.000 0.676 919 G HN 0.547 nan 8.290 nan 0.000 0.528 920 V N 1.018 121.035 119.914 0.172 0.000 2.482 920 V HA 0.631 4.751 4.120 0.001 0.000 0.295 920 V C 0.264 176.417 176.094 0.100 0.000 1.026 920 V CA -0.779 61.620 62.300 0.165 0.000 0.856 920 V CB 1.792 33.656 31.823 0.068 0.000 1.001 920 V HN 0.291 nan 8.190 nan 0.000 0.424 921 L N 4.707 125.967 121.223 0.061 0.000 2.331 921 L HA 0.720 5.060 4.340 0.001 0.000 0.275 921 L C 0.029 176.834 176.870 -0.107 0.000 1.022 921 L CA -0.613 54.136 54.840 -0.150 0.000 0.812 921 L CB 1.991 43.794 42.059 -0.426 0.000 1.257 921 L HN 0.583 nan 8.230 nan 0.000 0.435 922 R N 2.063 122.474 120.500 -0.149 0.000 2.561 922 R HA 0.717 5.058 4.340 0.001 0.000 0.297 922 R C -1.262 174.849 176.300 -0.315 0.000 0.969 922 R CA -0.379 55.605 56.100 -0.193 0.000 0.879 922 R CB 1.743 31.938 30.300 -0.176 0.000 1.178 922 R HN 0.909 nan 8.270 nan 0.000 0.445 923 C N 1.485 120.552 119.300 -0.388 0.000 3.323 923 C HA 0.688 5.148 4.460 0.001 0.000 0.324 923 C C -1.763 172.855 174.990 -0.621 0.000 1.428 923 C CA -1.111 57.631 59.018 -0.461 0.000 1.368 923 C CB 1.120 28.773 27.740 -0.145 0.000 1.731 923 C HN 0.757 nan 8.230 nan 0.000 0.455 924 Y N 1.170 121.437 120.300 -0.054 0.000 2.331 924 Y HA 0.545 5.095 4.550 0.001 0.000 0.334 924 Y C 1.139 176.896 175.900 -0.238 0.000 0.960 924 Y CA -0.871 57.166 58.100 -0.106 0.000 1.130 924 Y CB 0.949 39.364 38.460 -0.075 0.000 1.164 924 Y HN 1.135 nan 8.280 nan 0.000 0.458 925 C N 4.924 124.055 119.300 -0.281 0.000 2.676 925 C HA 0.524 4.985 4.460 0.001 0.000 0.416 925 C C -1.917 172.833 174.990 -0.400 0.000 1.299 925 C CA -1.397 57.136 59.018 -0.808 0.000 2.048 925 C CB 0.334 27.472 27.740 -1.002 0.000 2.713 925 C HN 0.611 nan 8.230 nan 0.000 0.624 926 P HA 0.387 nan 4.420 nan 0.000 0.276 926 P C -0.237 177.054 177.300 -0.016 0.000 1.261 926 P CA 0.093 63.109 63.100 -0.139 0.000 0.800 926 P CB 0.824 32.459 31.700 -0.108 0.000 1.066 927 A N 1.025 123.841 122.820 -0.008 0.000 2.366 927 A HA 0.419 4.740 4.320 0.001 0.000 0.249 927 A C 0.108 177.621 177.584 -0.119 0.000 1.084 927 A CA 0.446 52.483 52.037 0.000 0.000 0.794 927 A CB -0.220 18.777 19.000 -0.006 0.000 1.034 927 A HN 0.836 nan 8.150 nan 0.000 0.491 928 H N 0.039 118.868 119.070 -0.402 0.000 3.043 928 H HA 0.144 4.700 4.556 0.000 0.000 0.317 928 H C -1.576 173.515 175.328 -0.394 0.000 1.321 928 H CA -0.686 55.023 56.048 -0.565 0.000 1.243 928 H CB 1.218 30.290 29.762 -1.149 0.000 1.924 928 H HN 0.758 nan 8.280 nan 0.000 0.527 929 D N 1.572 121.883 120.400 -0.149 0.000 2.382 929 D HA 0.064 4.704 4.640 0.001 0.000 0.240 929 D C 0.165 176.632 176.300 0.277 0.000 1.146 929 D CA 0.329 54.366 54.000 0.062 0.000 0.897 929 D CB 0.803 41.592 40.800 -0.018 0.000 1.197 929 D HN 0.369 nan 8.370 nan 0.000 0.432 930 T N 0.582 115.270 114.554 0.223 0.000 2.946 930 T HA 0.431 4.781 4.350 0.001 0.000 0.312 930 T C 0.608 175.458 174.700 0.251 0.000 1.066 930 T CA 0.473 62.730 62.100 0.263 0.000 1.138 930 T CB 0.574 69.554 68.868 0.186 0.000 1.014 930 T HN 0.651 nan 8.240 nan 0.000 0.544 931 G N 1.220 110.176 108.800 0.261 0.000 2.351 931 G HA2 0.195 4.155 3.960 0.001 0.000 0.353 931 G HA3 0.195 4.155 3.960 0.001 0.000 0.353 931 G C -1.559 173.467 174.900 0.209 0.000 1.358 931 G CA -1.226 43.995 45.100 0.203 0.000 0.995 931 G HN 0.733 nan 8.290 nan 0.000 0.611 932 L N 0.183 121.497 121.223 0.152 0.000 2.350 932 L HA 0.773 5.114 4.340 0.001 0.000 0.275 932 L C 0.894 177.847 176.870 0.139 0.000 1.099 932 L CA -0.948 53.978 54.840 0.142 0.000 0.808 932 L CB 1.266 43.385 42.059 0.100 0.000 1.149 932 L HN 1.000 nan 8.230 nan 0.000 0.442 933 V N -1.299 118.714 119.914 0.165 0.000 3.181 933 V HA 0.680 4.800 4.120 0.001 0.000 0.308 933 V C -0.156 176.006 176.094 0.113 0.000 1.214 933 V CA -0.761 61.615 62.300 0.127 0.000 1.053 933 V CB 1.869 33.753 31.823 0.100 0.000 1.069 933 V HN 0.792 nan 8.190 nan 0.000 0.441 934 T N 0.946 115.533 114.554 0.055 0.000 2.909 934 T HA 0.732 5.083 4.350 0.001 0.000 0.289 934 T C -0.671 173.952 174.700 -0.127 0.000 1.005 934 T CA -0.402 61.690 62.100 -0.014 0.000 1.084 934 T CB 1.388 70.246 68.868 -0.018 0.000 0.975 934 T HN 1.326 nan 8.240 nan 0.000 0.509 935 L N 1.968 123.049 121.223 -0.237 0.000 2.376 935 L HA 0.540 4.881 4.340 0.001 0.000 0.275 935 L C -0.878 175.764 176.870 -0.381 0.000 0.987 935 L CA -0.313 54.222 54.840 -0.507 0.000 0.828 935 L CB 1.705 43.368 42.059 -0.659 0.000 1.249 935 L HN 0.887 nan 8.230 nan 0.000 0.409 936 Q N 3.291 122.877 119.800 -0.358 0.000 2.423 936 Q HA 0.718 5.058 4.340 0.001 0.000 0.278 936 Q C -1.470 174.381 176.000 -0.247 0.000 1.097 936 Q CA -1.061 54.606 55.803 -0.226 0.000 0.809 936 Q CB 3.122 31.781 28.738 -0.133 0.000 1.391 936 Q HN 0.464 nan 8.270 nan 0.000 0.428 937 V N 0.967 120.756 119.914 -0.209 0.000 2.483 937 V HA 0.837 4.958 4.120 0.001 0.000 0.295 937 V C -0.592 175.415 176.094 -0.144 0.000 1.035 937 V CA -0.398 61.727 62.300 -0.292 0.000 0.896 937 V CB 1.341 32.777 31.823 -0.644 0.000 0.986 937 V HN 0.863 nan 8.190 nan 0.000 0.447 938 A N 4.228 126.997 122.820 -0.085 0.000 2.469 938 A HA 0.915 5.235 4.320 0.001 0.000 0.299 938 A C -1.526 176.101 177.584 0.071 0.000 1.098 938 A CA -0.498 51.540 52.037 0.003 0.000 0.737 938 A CB 1.688 20.672 19.000 -0.027 0.000 1.312 938 A HN 0.774 nan 8.150 nan 0.000 0.414 939 F N 1.197 121.081 119.950 -0.111 0.000 2.539 939 F HA 0.460 4.987 4.527 0.000 0.000 0.328 939 F C 0.394 176.096 175.800 -0.164 0.000 1.148 939 F CA -0.117 57.740 58.000 -0.238 0.000 0.940 939 F CB 1.157 39.957 39.000 -0.333 0.000 1.194 939 F HN 0.869 nan 8.300 nan 0.000 0.438 940 N N 4.876 123.256 118.700 -0.534 0.000 2.776 940 N HA -0.277 4.464 4.740 0.001 0.000 0.249 940 N C -0.190 175.236 175.510 -0.139 0.000 1.111 940 N CA 0.719 53.577 53.050 -0.320 0.000 0.711 940 N CB -0.820 37.569 38.487 -0.165 0.000 1.065 940 N HN 0.844 nan 8.380 nan 0.000 0.556 941 N N -1.507 117.117 118.700 -0.126 0.000 2.909 941 N HA -0.246 4.494 4.740 0.001 0.000 0.242 941 N C -0.323 175.169 175.510 -0.030 0.000 0.975 941 N CA 1.320 54.329 53.050 -0.068 0.000 0.921 941 N CB -0.657 37.792 38.487 -0.063 0.000 1.112 941 N HN 0.721 nan 8.380 nan 0.000 0.581 942 Q N 1.088 120.883 119.800 -0.008 0.000 2.333 942 Q HA 0.489 4.830 4.340 0.001 0.000 0.265 942 Q C -0.128 175.892 176.000 0.034 0.000 0.989 942 Q CA -0.528 55.287 55.803 0.020 0.000 0.842 942 Q CB 0.950 29.712 28.738 0.041 0.000 1.262 942 Q HN 0.212 nan 8.270 nan 0.000 0.451 943 I N 5.950 126.531 120.570 0.019 0.000 2.683 943 I HA -0.095 4.076 4.170 0.001 0.000 0.286 943 I C 1.060 177.205 176.117 0.047 0.000 1.175 943 I CA 0.667 61.978 61.300 0.019 0.000 1.429 943 I CB 0.384 38.387 38.000 0.004 0.000 1.371 943 I HN 0.730 nan 8.210 nan 0.000 0.569 944 I N 2.140 122.752 120.570 0.069 0.000 4.225 944 I HA 0.268 4.438 4.170 0.001 0.000 0.327 944 I C 0.442 176.654 176.117 0.160 0.000 1.422 944 I CA -0.255 61.113 61.300 0.115 0.000 1.150 944 I CB 0.239 38.336 38.000 0.161 0.000 1.192 944 I HN 0.523 nan 8.210 nan 0.000 0.440 945 S N 0.806 116.581 115.700 0.124 0.000 2.745 945 S HA 0.547 5.017 4.470 0.001 0.000 0.306 945 S C -0.236 174.409 174.600 0.075 0.000 1.137 945 S CA -0.828 57.468 58.200 0.160 0.000 0.900 945 S CB 1.394 64.730 63.200 0.227 0.000 1.176 945 S HN 0.404 nan 8.310 nan 0.000 0.520 946 N N 0.564 119.306 118.700 0.068 0.000 2.366 946 N HA 0.331 5.071 4.740 0.001 0.000 0.277 946 N C -0.815 174.693 175.510 -0.004 0.000 1.275 946 N CA -0.507 52.561 53.050 0.030 0.000 0.964 946 N CB -0.001 38.505 38.487 0.031 0.000 1.167 946 N HN 0.563 nan 8.380 nan 0.000 0.568 947 S N -0.609 115.081 115.700 -0.017 0.000 2.451 947 S HA 0.519 4.989 4.470 0.001 0.000 0.301 947 S C -0.067 174.503 174.600 -0.051 0.000 1.116 947 S CA -0.873 57.296 58.200 -0.051 0.000 1.093 947 S CB 0.944 64.125 63.200 -0.031 0.000 1.017 947 S HN 0.559 nan 8.310 nan 0.000 0.482 948 V N 0.822 120.665 119.914 -0.119 0.000 2.769 948 V HA 0.748 4.868 4.120 0.001 0.000 0.312 948 V C 0.178 176.240 176.094 -0.053 0.000 1.061 948 V CA -1.012 61.228 62.300 -0.099 0.000 0.931 948 V CB 1.534 33.183 31.823 -0.291 0.000 1.010 948 V HN 0.587 nan 8.190 nan 0.000 0.433 949 V N 4.446 124.415 119.914 0.091 0.000 2.637 949 V HA 0.513 4.633 4.120 0.001 0.000 0.296 949 V C -0.665 175.581 176.094 0.254 0.000 1.046 949 V CA 0.249 62.634 62.300 0.142 0.000 1.066 949 V CB 0.809 32.711 31.823 0.131 0.000 0.968 949 V HN 0.890 nan 8.190 nan 0.000 0.483 950 F N 5.507 125.499 119.950 0.069 0.000 2.561 950 F HA 0.554 5.081 4.527 0.001 0.000 0.313 950 F C -0.384 175.458 175.800 0.070 0.000 1.126 950 F CA -0.599 57.459 58.000 0.098 0.000 0.918 950 F CB 1.730 40.755 39.000 0.041 0.000 1.199 950 F HN 0.634 nan 8.300 nan 0.000 0.444 951 E N 4.796 124.781 120.200 -0.359 0.000 2.187 951 E HA 0.317 4.667 4.350 0.001 0.000 0.268 951 E C -1.969 174.535 176.600 -0.160 0.000 0.896 951 E CA -0.700 55.631 56.400 -0.115 0.000 0.766 951 E CB 1.211 30.876 29.700 -0.058 0.000 1.142 951 E HN 0.657 nan 8.360 nan 0.000 0.408 952 Y N 3.217 123.611 120.300 0.156 0.000 2.385 952 Y HA 0.286 4.836 4.550 0.001 0.000 0.341 952 Y C 0.051 176.072 175.900 0.201 0.000 0.965 952 Y CA -0.548 57.690 58.100 0.231 0.000 1.180 952 Y CB 1.176 39.788 38.460 0.253 0.000 1.139 952 Y HN 0.257 nan 8.280 nan 0.000 0.502 953 K N 1.744 122.341 120.400 0.329 0.000 2.118 953 K HA 0.380 4.700 4.320 0.001 0.000 0.267 953 K C 0.381 177.201 176.600 0.366 0.000 0.991 953 K CA -0.678 55.752 56.287 0.238 0.000 0.916 953 K CB 1.651 34.169 32.500 0.031 0.000 1.041 953 K HN 0.563 nan 8.250 nan 0.000 0.455 954 S N 0.000 115.840 115.700 0.233 0.000 2.498 954 S HA 0.000 4.470 4.470 0.001 0.000 0.327 954 S CA 0.000 58.314 58.200 0.189 0.000 1.107 954 S CB 0.000 63.261 63.200 0.102 0.000 0.593 954 S HN 0.000 nan 8.310 nan 0.000 0.517