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 3kze_1_C DATA FIRST_RESID 839 DATA SEQUENCE MGKVTHSIHI EKSDXXADTY GFSLSSVEXX GIRRLYVNSV KETGLASKKG DATA SEQUENCE LKAGDEILEI NNRAADALNS SMLKDFLSQP SLGLLVRTYP E 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 839 M HA 0.000 nan 4.480 nan 0.000 0.227 839 M C 0.000 176.362 176.300 0.103 0.000 1.140 839 M CA 0.000 55.337 55.300 0.062 0.000 0.988 839 M CB 0.000 32.656 32.600 0.093 0.000 1.302 840 G N 0.846 109.682 108.800 0.061 0.000 2.149 840 G HA2 -0.116 3.845 3.960 0.001 0.000 0.235 840 G HA3 -0.116 3.845 3.960 0.001 0.000 0.235 840 G C -0.032 174.886 174.900 0.029 0.000 1.018 840 G CA 0.517 45.672 45.100 0.091 0.000 0.728 840 G HN 1.156 nan 8.290 nan 0.000 0.508 841 K N -0.754 119.580 120.400 -0.110 0.000 2.238 841 K HA 0.800 5.121 4.320 0.001 0.000 0.239 841 K C 0.174 176.701 176.600 -0.120 0.000 0.987 841 K CA -0.549 55.586 56.287 -0.254 0.000 0.857 841 K CB 2.714 34.970 32.500 -0.407 0.000 1.154 841 K HN 0.655 nan 8.250 nan 0.000 0.439 842 V N -1.875 117.975 119.914 -0.107 0.000 2.656 842 V HA 0.529 4.650 4.120 0.001 0.000 0.307 842 V C -0.624 175.474 176.094 0.007 0.000 1.051 842 V CA -0.609 61.666 62.300 -0.042 0.000 0.893 842 V CB 1.746 33.546 31.823 -0.038 0.000 0.999 842 V HN 0.673 nan 8.190 nan 0.000 0.426 843 T N 4.843 119.411 114.554 0.023 0.000 2.829 843 T HA 0.776 5.127 4.350 0.001 0.000 0.282 843 T C -0.559 174.216 174.700 0.125 0.000 0.990 843 T CA -0.019 62.108 62.100 0.046 0.000 1.028 843 T CB 0.545 69.407 68.868 -0.011 0.000 0.951 843 T HN 1.292 nan 8.240 nan 0.000 0.460 844 H N -1.100 117.937 119.070 -0.056 0.000 3.014 844 H HA 0.715 5.272 4.556 0.001 0.000 0.337 844 H C -1.282 174.015 175.328 -0.051 0.000 1.320 844 H CA -1.041 54.979 56.048 -0.047 0.000 1.128 844 H CB 0.843 30.580 29.762 -0.042 0.000 1.862 844 H HN 0.407 nan 8.280 nan 0.000 0.536 845 S N 1.203 116.835 115.700 -0.113 0.000 2.525 845 S HA 0.517 4.987 4.470 0.001 0.000 0.290 845 S C -0.351 174.158 174.600 -0.151 0.000 1.152 845 S CA -0.734 57.368 58.200 -0.162 0.000 1.072 845 S CB 0.463 63.626 63.200 -0.061 0.000 1.027 845 S HN 0.435 nan 8.310 nan 0.000 0.500 846 I N 2.160 122.621 120.570 -0.182 0.000 2.545 846 I HA 0.362 4.533 4.170 0.001 0.000 0.292 846 I C -0.753 175.330 176.117 -0.057 0.000 1.040 846 I CA -0.590 60.643 61.300 -0.111 0.000 1.068 846 I CB 1.952 39.839 38.000 -0.189 0.000 1.251 846 I HN 0.634 nan 8.210 nan 0.000 0.424 847 H N 5.957 124.974 119.070 -0.090 0.000 2.609 847 H HA 0.694 5.250 4.556 0.001 0.000 0.344 847 H C -1.308 173.992 175.328 -0.046 0.000 1.040 847 H CA -0.330 55.670 56.048 -0.080 0.000 1.216 847 H CB 1.416 31.145 29.762 -0.056 0.000 1.529 847 H HN 0.399 nan 8.280 nan 0.000 0.519 848 I N 3.606 123.973 120.570 -0.337 0.000 2.689 848 I HA 0.369 4.539 4.170 0.001 0.000 0.299 848 I C -0.658 175.470 176.117 0.018 0.000 1.059 848 I CA -0.798 60.456 61.300 -0.077 0.000 1.055 848 I CB 2.374 40.335 38.000 -0.065 0.000 1.243 848 I HN 0.542 nan 8.210 nan 0.000 0.425 849 E N 4.399 124.709 120.200 0.184 0.000 2.288 849 E HA 0.521 4.872 4.350 0.001 0.000 0.268 849 E C -1.390 175.306 176.600 0.161 0.000 0.885 849 E CA -1.132 55.384 56.400 0.194 0.000 0.767 849 E CB 2.949 32.739 29.700 0.151 0.000 1.220 849 E HN 0.403 nan 8.360 nan 0.000 0.427 850 K N 0.994 121.438 120.400 0.074 0.000 2.221 850 K HA 0.331 4.652 4.320 0.001 0.000 0.258 850 K C -0.474 176.113 176.600 -0.022 0.000 0.944 850 K CA -0.638 55.614 56.287 -0.058 0.000 0.823 850 K CB 2.083 34.428 32.500 -0.258 0.000 1.113 850 K HN 0.295 nan 8.250 nan 0.000 0.431 851 S N 2.352 118.038 115.700 -0.023 0.000 2.510 851 S HA 0.271 4.741 4.470 0.001 0.000 0.279 851 S C 0.195 174.784 174.600 -0.018 0.000 1.284 851 S CA 1.044 59.239 58.200 -0.009 0.000 1.059 851 S CB -0.631 62.566 63.200 -0.005 0.000 0.901 851 S HN 0.802 nan 8.310 nan 0.000 0.491 856 D N 0.002 120.351 120.400 -0.085 0.000 2.478 856 D HA 0.754 5.395 4.640 0.001 0.000 0.274 856 D C 0.776 176.987 176.300 -0.148 0.000 1.234 856 D CA 0.454 54.401 54.000 -0.090 0.000 1.069 856 D CB 0.462 41.222 40.800 -0.067 0.000 1.113 856 D HN 1.191 nan 8.370 nan 0.000 0.571 857 T N -4.245 110.232 114.554 -0.127 0.000 2.910 857 T HA 0.381 4.732 4.350 0.001 0.000 0.279 857 T C 0.270 174.877 174.700 -0.155 0.000 0.989 857 T CA -0.235 61.769 62.100 -0.159 0.000 0.968 857 T CB 0.679 69.499 68.868 -0.079 0.000 1.135 857 T HN 0.394 nan 8.240 nan 0.000 0.562 858 Y N 0.237 120.550 120.300 0.023 0.000 2.546 858 Y HA 0.326 4.877 4.550 0.001 0.000 0.287 858 Y C 2.120 178.147 175.900 0.212 0.000 1.158 858 Y CA 0.413 58.597 58.100 0.140 0.000 1.307 858 Y CB -0.547 38.084 38.460 0.285 0.000 1.036 858 Y HN 1.103 nan 8.280 nan 0.000 0.532 859 G N 0.734 109.662 108.800 0.214 0.000 2.256 859 G HA2 -0.274 3.686 3.960 0.001 0.000 0.272 859 G HA3 -0.274 3.686 3.960 0.001 0.000 0.272 859 G C -0.284 174.801 174.900 0.308 0.000 1.076 859 G CA 0.391 45.605 45.100 0.189 0.000 0.882 859 G HN 0.484 nan 8.290 nan 0.000 0.497 860 F N -1.750 118.251 119.950 0.086 0.000 2.741 860 F HA 0.840 5.368 4.527 0.001 0.000 0.313 860 F C -0.327 175.509 175.800 0.060 0.000 1.153 860 F CA -0.832 57.207 58.000 0.065 0.000 0.931 860 F CB 0.941 39.975 39.000 0.056 0.000 1.335 860 F HN 0.718 nan 8.300 nan 0.000 0.460 861 S N 1.415 117.177 115.700 0.103 0.000 2.599 861 S HA 0.884 5.355 4.470 0.001 0.000 0.287 861 S C -1.588 173.117 174.600 0.175 0.000 1.105 861 S CA -0.856 57.341 58.200 -0.004 0.000 0.899 861 S CB 2.030 65.237 63.200 0.012 0.000 1.100 861 S HN 0.882 nan 8.310 nan 0.000 0.482 862 L N 1.950 123.238 121.223 0.109 0.000 2.354 862 L HA 0.743 5.084 4.340 0.001 0.000 0.269 862 L C -0.112 176.827 176.870 0.115 0.000 1.005 862 L CA -0.708 54.230 54.840 0.162 0.000 0.819 862 L CB 2.489 44.648 42.059 0.168 0.000 1.311 862 L HN 0.993 nan 8.230 nan 0.000 0.423 863 S N 0.276 116.064 115.700 0.147 0.000 2.568 863 S HA 0.780 5.250 4.470 0.001 0.000 0.302 863 S C -0.627 174.069 174.600 0.161 0.000 1.082 863 S CA -0.702 57.576 58.200 0.131 0.000 1.009 863 S CB 2.028 65.303 63.200 0.124 0.000 1.069 863 S HN 0.477 nan 8.310 nan 0.000 0.500 864 S N 0.243 116.016 115.700 0.122 0.000 2.648 864 S HA 0.922 5.392 4.470 0.001 0.000 0.305 864 S C -0.937 173.737 174.600 0.123 0.000 1.094 864 S CA -0.681 57.590 58.200 0.119 0.000 0.983 864 S CB 1.649 64.889 63.200 0.067 0.000 1.101 864 S HN 1.063 nan 8.310 nan 0.000 0.514 865 V N 0.897 120.887 119.914 0.126 0.000 3.278 865 V HA 0.507 4.628 4.120 0.001 0.000 0.288 865 V C -1.816 174.330 176.094 0.087 0.000 1.514 865 V CA -0.621 61.744 62.300 0.108 0.000 1.051 865 V CB 2.422 34.325 31.823 0.133 0.000 1.163 865 V HN 0.894 nan 8.190 nan 0.000 0.458 870 I N 1.119 121.695 120.570 0.010 0.000 2.130 870 I HA 0.166 4.336 4.170 0.001 0.000 0.234 870 I C 1.431 177.560 176.117 0.020 0.000 1.067 870 I CA 0.922 62.231 61.300 0.015 0.000 1.339 870 I CB -0.781 37.225 38.000 0.010 0.000 1.073 870 I HN 0.100 nan 8.210 nan 0.000 0.405 871 R N 1.807 122.314 120.500 0.012 0.000 2.308 871 R HA 0.362 4.703 4.340 0.001 0.000 0.305 871 R C -0.590 175.711 176.300 0.000 0.000 1.053 871 R CA -0.258 55.851 56.100 0.014 0.000 0.957 871 R CB 0.814 31.119 30.300 0.008 0.000 1.022 871 R HN 0.199 nan 8.270 nan 0.000 0.461 872 R N 4.325 124.832 120.500 0.011 0.000 2.628 872 R HA 0.428 4.768 4.340 0.001 0.000 0.288 872 R C -1.077 175.178 176.300 -0.076 0.000 0.980 872 R CA -0.820 55.245 56.100 -0.059 0.000 0.891 872 R CB 1.883 32.168 30.300 -0.026 0.000 1.188 872 R HN 0.467 nan 8.270 nan 0.000 0.450 873 L N 3.452 124.548 121.223 -0.211 0.000 2.322 873 L HA 0.529 4.870 4.340 0.001 0.000 0.281 873 L C -1.135 175.546 176.870 -0.316 0.000 1.014 873 L CA -0.782 53.981 54.840 -0.129 0.000 0.815 873 L CB 1.079 43.105 42.059 -0.054 0.000 1.247 873 L HN 0.508 nan 8.230 nan 0.000 0.421 874 Y N 1.241 121.569 120.300 0.046 0.000 2.524 874 Y HA 0.411 4.962 4.550 0.002 0.000 0.344 874 Y C 0.070 176.014 175.900 0.072 0.000 1.012 874 Y CA -0.956 57.172 58.100 0.048 0.000 1.068 874 Y CB 2.079 40.566 38.460 0.046 0.000 1.249 874 Y HN 0.112 nan 8.280 nan 0.000 0.468 875 V N 3.343 123.392 119.914 0.224 0.000 2.439 875 V HA -0.033 4.088 4.120 0.001 0.000 0.271 875 V C 0.769 176.975 176.094 0.188 0.000 1.040 875 V CA -0.104 62.311 62.300 0.192 0.000 1.002 875 V CB 0.542 32.431 31.823 0.109 0.000 1.000 875 V HN 0.857 nan 8.190 nan 0.000 0.477 876 N N 3.648 122.458 118.700 0.183 0.000 2.132 876 N HA -0.041 4.699 4.740 0.001 0.000 0.187 876 N C 0.700 176.278 175.510 0.114 0.000 1.038 876 N CA 1.349 54.477 53.050 0.131 0.000 0.846 876 N CB 0.443 38.996 38.487 0.110 0.000 1.012 876 N HN 0.779 nan 8.380 nan 0.000 0.429 877 S N -0.771 115.010 115.700 0.136 0.000 2.564 877 S HA 0.658 5.128 4.470 0.001 0.000 0.274 877 S C -1.120 173.577 174.600 0.163 0.000 1.124 877 S CA -0.832 57.439 58.200 0.119 0.000 0.869 877 S CB 2.134 65.385 63.200 0.086 0.000 1.105 877 S HN -0.103 nan 8.310 nan 0.000 0.472 878 V N 1.346 121.339 119.914 0.131 0.000 2.483 878 V HA 0.552 4.673 4.120 0.001 0.000 0.297 878 V C 0.098 176.260 176.094 0.112 0.000 1.027 878 V CA -0.992 61.398 62.300 0.149 0.000 0.855 878 V CB 1.551 33.439 31.823 0.110 0.000 0.995 878 V HN 0.978 nan 8.190 nan 0.000 0.424 879 K N 3.125 123.599 120.400 0.122 0.000 2.436 879 K HA 0.014 4.335 4.320 0.001 0.000 0.282 879 K C 1.365 178.009 176.600 0.073 0.000 1.044 879 K CA 0.643 56.981 56.287 0.085 0.000 1.028 879 K CB 0.850 33.399 32.500 0.081 0.000 0.919 879 K HN 0.990 nan 8.250 nan 0.000 0.474 880 E N 3.026 123.259 120.200 0.055 0.000 2.136 880 E HA -0.218 4.133 4.350 0.001 0.000 0.202 880 E C 1.199 177.825 176.600 0.044 0.000 1.019 880 E CA 2.704 59.131 56.400 0.046 0.000 0.819 880 E CB -0.170 29.551 29.700 0.035 0.000 0.739 880 E HN 0.814 nan 8.360 nan 0.000 0.458 881 T N -2.652 111.929 114.554 0.044 0.000 3.269 881 T HA 0.565 4.916 4.350 0.001 0.000 0.269 881 T C 0.434 175.163 174.700 0.048 0.000 0.993 881 T CA -0.267 61.856 62.100 0.040 0.000 0.909 881 T CB 0.371 69.257 68.868 0.030 0.000 1.115 881 T HN 0.227 nan 8.240 nan 0.000 0.543 882 G N 0.247 109.087 108.800 0.066 0.000 2.521 882 G HA2 0.582 4.542 3.960 0.001 0.000 0.323 882 G HA3 0.582 4.542 3.960 0.001 0.000 0.323 882 G C 0.648 175.608 174.900 0.100 0.000 1.211 882 G CA -1.065 44.086 45.100 0.085 0.000 0.979 882 G HN 0.301 nan 8.290 nan 0.000 0.490 883 L N 0.402 121.701 121.223 0.128 0.000 2.012 883 L HA -0.143 4.197 4.340 0.001 0.000 0.210 883 L C 3.322 180.281 176.870 0.149 0.000 1.073 883 L CA 1.723 56.652 54.840 0.147 0.000 0.748 883 L CB -0.443 41.739 42.059 0.204 0.000 0.891 883 L HN 0.620 nan 8.230 nan 0.000 0.431 884 A N -0.880 122.055 122.820 0.192 0.000 1.883 884 A HA -0.271 4.050 4.320 0.001 0.000 0.217 884 A C 2.542 180.145 177.584 0.032 0.000 1.186 884 A CA 2.197 54.279 52.037 0.074 0.000 0.624 884 A CB -0.869 18.169 19.000 0.063 0.000 0.822 884 A HN 0.381 nan 8.150 nan 0.000 0.444 885 S N -0.493 115.248 115.700 0.069 0.000 2.359 885 S HA -0.255 4.216 4.470 0.001 0.000 0.223 885 S C 2.136 176.761 174.600 0.041 0.000 1.039 885 S CA 2.120 60.350 58.200 0.050 0.000 1.042 885 S CB -0.349 62.887 63.200 0.061 0.000 0.915 885 S HN 0.619 nan 8.310 nan 0.000 0.439 886 K N 0.141 120.571 120.400 0.049 0.000 2.152 886 K HA -0.056 4.265 4.320 0.001 0.000 0.206 886 K C 1.609 178.231 176.600 0.037 0.000 1.048 886 K CA 1.091 57.403 56.287 0.042 0.000 0.933 886 K CB -0.011 32.517 32.500 0.047 0.000 0.721 886 K HN 0.129 nan 8.250 nan 0.000 0.447 887 K N -0.705 119.716 120.400 0.035 0.000 2.487 887 K HA 0.039 4.360 4.320 0.001 0.000 0.192 887 K C 0.821 177.438 176.600 0.028 0.000 1.027 887 K CA 0.890 57.194 56.287 0.028 0.000 1.054 887 K CB 0.845 33.353 32.500 0.014 0.000 0.824 887 K HN 0.486 nan 8.250 nan 0.000 0.510 888 G N 1.301 110.116 108.800 0.026 0.000 2.163 888 G HA2 -0.216 3.744 3.960 0.001 0.000 0.213 888 G HA3 -0.216 3.744 3.960 0.001 0.000 0.213 888 G C -0.231 174.695 174.900 0.044 0.000 0.991 888 G CA -0.193 44.932 45.100 0.043 0.000 0.653 888 G HN 0.224 nan 8.290 nan 0.000 0.518 889 L N 1.071 122.283 121.223 -0.018 0.000 2.380 889 L HA 0.702 5.043 4.340 0.001 0.000 0.273 889 L C 0.345 177.205 176.870 -0.016 0.000 1.138 889 L CA 0.254 55.053 54.840 -0.069 0.000 0.832 889 L CB 0.590 42.508 42.059 -0.236 0.000 1.124 889 L HN 0.201 nan 8.230 nan 0.000 0.454 890 K N 3.901 124.306 120.400 0.008 0.000 2.375 890 K HA 0.715 5.035 4.320 0.001 0.000 0.249 890 K C -0.768 175.867 176.600 0.059 0.000 0.942 890 K CA -0.918 55.394 56.287 0.042 0.000 0.806 890 K CB 1.731 34.267 32.500 0.060 0.000 1.227 890 K HN 0.728 nan 8.250 nan 0.000 0.430 891 A N 0.832 123.694 122.820 0.071 0.000 2.565 891 A HA 0.375 4.695 4.320 0.001 0.000 0.237 891 A C 1.213 178.858 177.584 0.102 0.000 1.053 891 A CA 1.326 53.414 52.037 0.086 0.000 0.755 891 A CB -0.834 18.209 19.000 0.072 0.000 0.980 891 A HN 0.992 nan 8.150 nan 0.000 0.506 892 G N 1.991 110.868 108.800 0.128 0.000 2.199 892 G HA2 -0.202 3.759 3.960 0.001 0.000 0.254 892 G HA3 -0.202 3.759 3.960 0.001 0.000 0.254 892 G C -0.016 175.017 174.900 0.222 0.000 0.982 892 G CA 0.319 45.517 45.100 0.163 0.000 0.632 892 G HN 0.865 nan 8.290 nan 0.000 0.529 893 D N 0.956 121.451 120.400 0.158 0.000 2.423 893 D HA 0.400 5.041 4.640 0.001 0.000 0.238 893 D C 0.606 176.971 176.300 0.108 0.000 1.142 893 D CA 0.338 54.403 54.000 0.108 0.000 0.884 893 D CB 0.861 41.681 40.800 0.033 0.000 1.199 893 D HN 0.566 nan 8.370 nan 0.000 0.438 894 E N 1.555 121.759 120.200 0.006 0.000 2.216 894 E HA 0.217 4.567 4.350 0.001 0.000 0.279 894 E C -0.584 175.903 176.600 -0.188 0.000 0.997 894 E CA -0.738 55.539 56.400 -0.205 0.000 0.817 894 E CB 0.704 30.217 29.700 -0.311 0.000 1.096 894 E HN 0.213 nan 8.360 nan 0.000 0.393 895 I N 6.881 127.323 120.570 -0.213 0.000 2.301 895 I HA 0.040 4.211 4.170 0.001 0.000 0.292 895 I C 0.998 177.023 176.117 -0.153 0.000 1.046 895 I CA 0.148 61.355 61.300 -0.154 0.000 1.282 895 I CB 0.673 38.617 38.000 -0.094 0.000 1.409 895 I HN 0.796 nan 8.210 nan 0.000 0.484 896 L N 4.945 126.088 121.223 -0.133 0.000 2.127 896 L HA 0.117 4.457 4.340 0.001 0.000 0.203 896 L C 0.556 177.380 176.870 -0.076 0.000 1.080 896 L CA 0.876 55.651 54.840 -0.107 0.000 0.768 896 L CB 0.074 42.075 42.059 -0.097 0.000 0.924 896 L HN 0.578 nan 8.230 nan 0.000 0.444 897 E N -0.363 119.791 120.200 -0.076 0.000 2.356 897 E HA 0.548 4.899 4.350 0.001 0.000 0.275 897 E C -1.234 175.335 176.600 -0.052 0.000 0.904 897 E CA -0.506 55.864 56.400 -0.050 0.000 0.757 897 E CB 3.024 32.693 29.700 -0.051 0.000 1.232 897 E HN -0.023 nan 8.360 nan 0.000 0.442 898 I N 2.250 122.812 120.570 -0.013 0.000 2.436 898 I HA 0.257 4.428 4.170 0.001 0.000 0.289 898 I C -0.406 175.653 176.117 -0.097 0.000 1.010 898 I CA -0.820 60.463 61.300 -0.028 0.000 1.098 898 I CB 1.418 39.471 38.000 0.088 0.000 1.266 898 I HN 0.484 nan 8.210 nan 0.000 0.434 899 N N 5.686 124.262 118.700 -0.207 0.000 2.727 899 N HA -0.239 4.501 4.740 0.001 0.000 0.249 899 N C 0.068 175.489 175.510 -0.148 0.000 1.048 899 N CA 0.986 53.869 53.050 -0.277 0.000 0.714 899 N CB -1.073 37.013 38.487 -0.669 0.000 0.959 899 N HN 0.841 nan 8.380 nan 0.000 0.544 900 N N -2.635 116.013 118.700 -0.086 0.000 2.909 900 N HA -0.214 4.527 4.740 0.001 0.000 0.242 900 N C -0.421 175.078 175.510 -0.019 0.000 0.975 900 N CA 1.110 54.131 53.050 -0.048 0.000 0.921 900 N CB -0.736 37.724 38.487 -0.045 0.000 1.112 900 N HN 0.596 nan 8.380 nan 0.000 0.581 901 R N 0.687 121.189 120.500 0.003 0.000 2.393 901 R HA 0.685 5.025 4.340 0.001 0.000 0.310 901 R C 0.288 176.604 176.300 0.026 0.000 0.968 901 R CA -0.221 55.903 56.100 0.040 0.000 0.867 901 R CB 1.384 31.752 30.300 0.114 0.000 1.124 901 R HN 0.191 nan 8.270 nan 0.000 0.450 902 A N 2.062 124.890 122.820 0.012 0.000 2.483 902 A HA 0.303 4.624 4.320 0.001 0.000 0.238 902 A C 1.368 178.954 177.584 0.002 0.000 1.070 902 A CA 0.424 52.459 52.037 -0.004 0.000 0.770 902 A CB 0.333 19.328 19.000 -0.009 0.000 1.008 902 A HN 0.968 nan 8.150 nan 0.000 0.497 903 A N 1.163 123.973 122.820 -0.017 0.000 1.927 903 A HA -0.232 4.089 4.320 0.001 0.000 0.220 903 A C 1.653 179.232 177.584 -0.008 0.000 1.185 903 A CA 2.528 54.554 52.037 -0.018 0.000 0.639 903 A CB -0.737 18.230 19.000 -0.055 0.000 0.820 903 A HN 0.923 nan 8.150 nan 0.000 0.451 904 D N -0.887 119.506 120.400 -0.011 0.000 2.350 904 D HA 0.148 4.788 4.640 0.001 0.000 0.216 904 D C 1.438 177.738 176.300 0.001 0.000 0.968 904 D CA 1.021 55.018 54.000 -0.005 0.000 0.894 904 D CB -0.101 40.696 40.800 -0.005 0.000 0.909 904 D HN 0.359 nan 8.370 nan 0.000 0.520 905 A N -0.524 122.300 122.820 0.006 0.000 2.348 905 A HA 0.294 4.615 4.320 0.001 0.000 0.224 905 A C 0.423 178.014 177.584 0.011 0.000 1.227 905 A CA -0.257 51.786 52.037 0.010 0.000 0.885 905 A CB 0.030 19.041 19.000 0.017 0.000 0.933 905 A HN 0.195 nan 8.150 nan 0.000 0.506 906 L N 1.766 122.995 121.223 0.010 0.000 2.295 906 L HA 0.352 4.693 4.340 0.001 0.000 0.285 906 L C -0.093 176.762 176.870 -0.025 0.000 1.035 906 L CA -0.888 53.950 54.840 -0.003 0.000 0.806 906 L CB 1.331 43.404 42.059 0.023 0.000 1.214 906 L HN 0.478 nan 8.230 nan 0.000 0.426 907 N N -0.106 118.561 118.700 -0.055 0.000 2.563 907 N HA 0.257 4.997 4.740 0.001 0.000 0.288 907 N C 0.708 176.177 175.510 -0.068 0.000 1.246 907 N CA -0.366 52.653 53.050 -0.051 0.000 0.946 907 N CB 0.705 39.163 38.487 -0.050 0.000 1.213 907 N HN 0.487 nan 8.380 nan 0.000 0.578 908 S N -0.650 115.018 115.700 -0.053 0.000 2.370 908 S HA -0.175 4.295 4.470 0.001 0.000 0.226 908 S C 1.656 176.209 174.600 -0.080 0.000 1.033 908 S CA 1.299 59.467 58.200 -0.053 0.000 1.011 908 S CB -0.985 62.194 63.200 -0.036 0.000 0.852 908 S HN 0.523 nan 8.310 nan 0.000 0.457 909 S N 2.161 117.807 115.700 -0.090 0.000 2.356 909 S HA 0.000 4.471 4.470 0.001 0.000 0.223 909 S C 2.003 176.490 174.600 -0.189 0.000 1.032 909 S CA 1.806 59.939 58.200 -0.111 0.000 1.005 909 S CB -0.524 62.619 63.200 -0.094 0.000 0.867 909 S HN 0.525 nan 8.310 nan 0.000 0.449 910 M N 0.733 120.176 119.600 -0.261 0.000 2.086 910 M HA -0.076 4.405 4.480 0.001 0.000 0.261 910 M C 2.090 178.064 176.300 -0.543 0.000 1.067 910 M CA 1.356 56.334 55.300 -0.536 0.000 1.116 910 M CB -0.637 31.648 32.600 -0.525 0.000 1.348 910 M HN 0.228 nan 8.290 nan 0.000 0.407 911 L N 0.149 121.224 121.223 -0.247 0.000 2.012 911 L HA -0.261 4.080 4.340 0.001 0.000 0.210 911 L C 2.520 179.356 176.870 -0.056 0.000 1.073 911 L CA 1.589 56.375 54.840 -0.090 0.000 0.748 911 L CB -0.564 41.475 42.059 -0.033 0.000 0.891 911 L HN 0.293 nan 8.230 nan 0.000 0.431 912 K N -0.576 119.777 120.400 -0.078 0.000 2.057 912 K HA -0.229 4.092 4.320 0.001 0.000 0.207 912 K C 1.815 178.401 176.600 -0.024 0.000 1.049 912 K CA 1.658 57.918 56.287 -0.045 0.000 0.931 912 K CB -0.248 32.221 32.500 -0.051 0.000 0.714 912 K HN 0.246 nan 8.250 nan 0.000 0.440 913 D N 0.530 120.882 120.400 -0.081 0.000 2.078 913 D HA -0.162 4.478 4.640 0.001 0.000 0.193 913 D C 1.776 178.164 176.300 0.146 0.000 0.990 913 D CA 1.245 55.231 54.000 -0.024 0.000 0.827 913 D CB -0.063 40.661 40.800 -0.127 0.000 0.975 913 D HN -0.016 nan 8.370 nan 0.000 0.451 914 F N 0.770 120.734 119.950 0.023 0.000 2.126 914 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 914 F C 2.439 178.274 175.800 0.058 0.000 1.096 914 F CA 0.565 58.582 58.000 0.029 0.000 1.255 914 F CB -1.103 37.903 39.000 0.009 0.000 0.997 914 F HN 0.059 nan 8.300 nan 0.000 0.479 915 L N -0.311 121.056 121.223 0.240 0.000 2.465 915 L HA -0.101 4.239 4.340 0.001 0.000 0.224 915 L C 2.003 179.026 176.870 0.255 0.000 1.145 915 L CA 1.236 56.194 54.840 0.196 0.000 0.834 915 L CB -0.666 41.426 42.059 0.055 0.000 0.944 915 L HN 0.211 nan 8.230 nan 0.000 0.451 916 S N -2.749 113.062 115.700 0.186 0.000 2.539 916 S HA 0.118 4.588 4.470 0.001 0.000 0.221 916 S C 0.753 175.431 174.600 0.130 0.000 0.987 916 S CA -0.547 57.725 58.200 0.119 0.000 0.929 916 S CB 0.162 63.395 63.200 0.054 0.000 0.832 916 S HN 0.336 nan 8.310 nan 0.000 0.492 917 Q N 1.891 121.815 119.800 0.207 0.000 2.368 917 Q HA 0.245 4.585 4.340 0.001 0.000 0.237 917 Q C -1.710 174.402 176.000 0.186 0.000 0.987 917 Q CA -2.047 53.859 55.803 0.172 0.000 0.896 917 Q CB 0.493 29.336 28.738 0.174 0.000 1.241 917 Q HN 0.167 nan 8.270 nan 0.000 0.485 918 P HA -0.069 nan 4.420 nan 0.000 0.233 918 P C -0.305 177.094 177.300 0.166 0.000 1.167 918 P CA 0.805 63.960 63.100 0.092 0.000 0.770 918 P CB 0.390 32.123 31.700 0.055 0.000 0.837 919 S N -0.642 115.162 115.700 0.173 0.000 2.569 919 S HA 0.698 5.169 4.470 0.001 0.000 0.280 919 S C -1.351 173.214 174.600 -0.059 0.000 1.111 919 S CA -0.853 57.406 58.200 0.097 0.000 0.887 919 S CB 1.940 65.203 63.200 0.104 0.000 1.095 919 S HN -0.045 nan 8.310 nan 0.000 0.476 920 L N 1.122 122.117 121.223 -0.380 0.000 2.493 920 L HA 0.837 5.177 4.340 0.001 0.000 0.265 920 L C -0.344 176.156 176.870 -0.617 0.000 0.954 920 L CA 0.113 54.671 54.840 -0.470 0.000 0.844 920 L CB 1.787 43.446 42.059 -0.667 0.000 1.302 920 L HN 1.121 nan 8.230 nan 0.000 0.405 921 G N 5.065 113.636 108.800 -0.382 0.000 2.416 921 G HA2 0.682 4.643 3.960 0.001 0.000 0.324 921 G HA3 0.682 4.643 3.960 0.001 0.000 0.324 921 G C -1.586 173.197 174.900 -0.195 0.000 1.194 921 G CA -0.517 44.452 45.100 -0.218 0.000 0.922 921 G HN 0.599 nan 8.290 nan 0.000 0.467 922 L N 1.633 122.743 121.223 -0.187 0.000 2.381 922 L HA 0.527 4.867 4.340 0.001 0.000 0.268 922 L C -0.985 175.770 176.870 -0.192 0.000 0.997 922 L CA -1.041 53.683 54.840 -0.193 0.000 0.818 922 L CB 2.483 44.388 42.059 -0.258 0.000 1.310 922 L HN 0.372 nan 8.230 nan 0.000 0.416 923 L N 4.458 125.580 121.223 -0.170 0.000 2.298 923 L HA 0.707 5.047 4.340 0.001 0.000 0.284 923 L C -0.554 176.197 176.870 -0.198 0.000 1.013 923 L CA -0.388 54.346 54.840 -0.176 0.000 0.824 923 L CB 1.669 43.658 42.059 -0.116 0.000 1.221 923 L HN 0.401 nan 8.230 nan 0.000 0.418 924 V N 3.070 122.818 119.914 -0.277 0.000 2.823 924 V HA 0.708 4.829 4.120 0.001 0.000 0.312 924 V C -0.733 175.279 176.094 -0.136 0.000 1.072 924 V CA -0.860 61.297 62.300 -0.238 0.000 0.937 924 V CB 1.891 33.534 31.823 -0.300 0.000 1.013 924 V HN 0.884 nan 8.190 nan 0.000 0.430 925 R N 2.332 122.777 120.500 -0.091 0.000 2.387 925 R HA 0.739 5.080 4.340 0.001 0.000 0.314 925 R C -0.632 175.631 176.300 -0.062 0.000 0.958 925 R CA 0.052 56.114 56.100 -0.064 0.000 0.846 925 R CB 1.621 31.860 30.300 -0.101 0.000 1.147 925 R HN 1.103 nan 8.270 nan 0.000 0.447 926 T N 2.612 117.133 114.554 -0.055 0.000 2.883 926 T HA 0.380 4.731 4.350 0.001 0.000 0.301 926 T C -1.505 173.107 174.700 -0.147 0.000 1.158 926 T CA -0.496 61.576 62.100 -0.048 0.000 1.007 926 T CB 0.591 69.510 68.868 0.085 0.000 1.186 926 T HN 0.399 nan 8.240 nan 0.000 0.499 927 Y N 2.862 123.183 120.300 0.034 0.000 2.316 927 Y HA 0.403 4.954 4.550 0.001 0.000 0.331 927 Y C -1.603 174.295 175.900 -0.003 0.000 1.083 927 Y CA -1.649 56.461 58.100 0.016 0.000 1.206 927 Y CB 0.368 38.840 38.460 0.019 0.000 1.195 927 Y HN 0.496 nan 8.280 nan 0.000 0.497 928 P HA 0.048 nan 4.420 nan 0.000 0.268 928 P C -0.426 176.916 177.300 0.070 0.000 1.208 928 P CA -0.104 63.030 63.100 0.058 0.000 0.777 928 P CB 0.815 32.538 31.700 0.039 0.000 0.875 929 E N 0.000 120.219 120.200 0.032 0.000 2.725 929 E HA 0.000 4.351 4.350 0.001 0.000 0.291 929 E CA 0.000 56.415 56.400 0.025 0.000 0.976 929 E CB 0.000 29.709 29.700 0.016 0.000 0.812 929 E HN 0.000 nan 8.360 nan 0.000 0.440