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_A DATA FIRST_RESID 838 DATA SEQUENCE AMGKVTHSIH IEKSDTAADT YGFSLSSVEE DGIRRLYVNS VKETGLASKK DATA SEQUENCE GLKAGDEILE INNRAADALN SSMLKDFLSQ PSLGLLVRTY PEL 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 838 A HA 0.000 nan 4.320 nan 0.000 0.244 838 A C 0.000 177.598 177.584 0.024 0.000 1.274 838 A CA 0.000 52.047 52.037 0.017 0.000 0.836 838 A CB 0.000 19.010 19.000 0.016 0.000 0.831 839 M N 2.418 122.034 119.600 0.026 0.000 2.228 839 M HA 0.328 4.789 4.480 -0.032 0.000 0.351 839 M C 1.325 177.661 176.300 0.061 0.000 1.233 839 M CA 1.130 56.449 55.300 0.032 0.000 1.129 839 M CB 1.056 33.670 32.600 0.023 0.000 1.604 839 M HN 0.976 nan 8.290 nan 0.000 0.457 840 G N 3.710 112.550 108.800 0.066 0.000 3.380 840 G HA2 0.261 4.202 3.960 -0.032 0.000 0.188 840 G HA3 0.261 4.202 3.960 -0.032 0.000 0.188 840 G C -0.356 174.597 174.900 0.088 0.000 1.892 840 G CA -0.425 44.749 45.100 0.123 0.000 0.912 840 G HN 0.587 nan 8.290 nan 0.000 0.609 841 K N -0.326 120.049 120.400 -0.042 0.000 2.168 841 K HA 0.481 4.782 4.320 -0.032 0.000 0.258 841 K C -0.401 176.135 176.600 -0.107 0.000 1.010 841 K CA -0.274 55.880 56.287 -0.222 0.000 0.929 841 K CB 1.766 34.074 32.500 -0.321 0.000 0.998 841 K HN 0.366 nan 8.250 nan 0.000 0.479 842 V N -2.004 117.844 119.914 -0.109 0.000 3.007 842 V HA 0.531 4.632 4.120 -0.032 0.000 0.311 842 V C -0.691 175.394 176.094 -0.015 0.000 1.120 842 V CA -0.784 61.484 62.300 -0.054 0.000 0.980 842 V CB 2.039 33.828 31.823 -0.056 0.000 1.033 842 V HN 0.702 nan 8.190 nan 0.000 0.429 843 T N 3.648 118.213 114.554 0.018 0.000 2.823 843 T HA 0.836 5.167 4.350 -0.032 0.000 0.279 843 T C -0.686 174.101 174.700 0.144 0.000 0.998 843 T CA -0.123 62.011 62.100 0.055 0.000 0.994 843 T CB 0.793 69.661 68.868 -0.000 0.000 0.960 843 T HN 1.339 nan 8.240 nan 0.000 0.448 844 H N -1.306 117.730 119.070 -0.057 0.000 3.037 844 H HA 0.717 5.252 4.556 -0.035 0.000 0.355 844 H C -1.251 174.046 175.328 -0.052 0.000 1.263 844 H CA -1.058 54.962 56.048 -0.047 0.000 1.129 844 H CB 0.848 30.585 29.762 -0.040 0.000 1.861 844 H HN 0.410 nan 8.280 nan 0.000 0.546 845 S N 1.195 116.811 115.700 -0.141 0.000 2.554 845 S HA 0.471 4.922 4.470 -0.032 0.000 0.278 845 S C -0.308 174.161 174.600 -0.218 0.000 1.242 845 S CA -0.677 57.412 58.200 -0.186 0.000 1.051 845 S CB 0.317 63.475 63.200 -0.071 0.000 0.986 845 S HN 0.407 nan 8.310 nan 0.000 0.502 846 I N 2.315 122.743 120.570 -0.236 0.000 2.498 846 I HA 0.323 4.473 4.170 -0.032 0.000 0.290 846 I C -0.708 175.348 176.117 -0.102 0.000 1.032 846 I CA -0.550 60.647 61.300 -0.172 0.000 1.073 846 I CB 1.926 39.769 38.000 -0.261 0.000 1.251 846 I HN 0.644 nan 8.210 nan 0.000 0.426 847 H N 6.276 125.278 119.070 -0.113 0.000 2.547 847 H HA 0.698 5.251 4.556 -0.005 0.000 0.342 847 H C -1.233 174.057 175.328 -0.063 0.000 1.048 847 H CA -0.356 55.635 56.048 -0.095 0.000 1.204 847 H CB 1.376 31.100 29.762 -0.064 0.000 1.493 847 H HN 0.404 nan 8.280 nan 0.000 0.511 848 I N 3.480 123.923 120.570 -0.213 0.000 2.689 848 I HA 0.395 4.546 4.170 -0.032 0.000 0.299 848 I C -0.851 175.338 176.117 0.120 0.000 1.059 848 I CA -0.935 60.364 61.300 -0.001 0.000 1.055 848 I CB 2.323 40.282 38.000 -0.068 0.000 1.243 848 I HN 0.556 nan 8.210 nan 0.000 0.425 849 E N 4.041 124.398 120.200 0.263 0.000 2.314 849 E HA 0.553 4.884 4.350 -0.032 0.000 0.272 849 E C -1.348 175.372 176.600 0.201 0.000 0.884 849 E CA -1.013 55.538 56.400 0.253 0.000 0.753 849 E CB 2.489 32.304 29.700 0.192 0.000 1.213 849 E HN 0.527 nan 8.360 nan 0.000 0.432 850 K N -0.589 119.874 120.400 0.106 0.000 2.466 850 K HA 0.672 4.972 4.320 -0.032 0.000 0.260 850 K C -0.414 176.173 176.600 -0.022 0.000 1.011 850 K CA -0.906 55.361 56.287 -0.034 0.000 0.871 850 K CB 1.628 33.968 32.500 -0.267 0.000 1.404 850 K HN 0.256 nan 8.250 nan 0.000 0.450 851 S N -0.024 115.654 115.700 -0.037 0.000 2.557 851 S HA 0.047 4.498 4.470 -0.032 0.000 0.223 851 S C -0.656 173.927 174.600 -0.028 0.000 0.969 851 S CA -0.056 58.133 58.200 -0.017 0.000 0.927 851 S CB -0.359 62.836 63.200 -0.009 0.000 0.806 851 S HN 0.727 nan 8.310 nan 0.000 0.489 852 D N -0.686 119.680 120.400 -0.056 0.000 2.714 852 D HA 0.360 4.981 4.640 -0.032 0.000 0.278 852 D C -0.061 176.206 176.300 -0.056 0.000 1.102 852 D CA -0.675 53.294 54.000 -0.051 0.000 1.108 852 D CB 0.506 41.271 40.800 -0.058 0.000 1.444 852 D HN -0.182 nan 8.370 nan 0.000 0.568 853 T N -1.516 113.013 114.554 -0.041 0.000 3.296 853 T HA 0.560 4.891 4.350 -0.032 0.000 0.285 853 T C -0.262 174.418 174.700 -0.033 0.000 1.014 853 T CA -0.089 61.995 62.100 -0.026 0.000 0.920 853 T CB -0.803 68.063 68.868 -0.003 0.000 1.143 853 T HN 0.633 nan 8.240 nan 0.000 0.522 854 A N 0.294 123.077 122.820 -0.062 0.000 2.354 854 A HA 0.767 5.068 4.320 -0.032 0.000 0.269 854 A C 1.722 179.267 177.584 -0.064 0.000 1.109 854 A CA 0.143 52.145 52.037 -0.058 0.000 0.800 854 A CB 0.300 19.262 19.000 -0.064 0.000 1.045 854 A HN 0.521 nan 8.150 nan 0.000 0.489 855 A N 1.312 124.107 122.820 -0.042 0.000 2.019 855 A HA 0.212 4.513 4.320 -0.032 0.000 0.219 855 A C 1.500 179.056 177.584 -0.047 0.000 1.164 855 A CA 2.205 54.224 52.037 -0.031 0.000 0.644 855 A CB -0.655 18.328 19.000 -0.028 0.000 0.805 855 A HN 1.177 nan 8.150 nan 0.000 0.449 856 D N -1.340 119.022 120.400 -0.063 0.000 2.501 856 D HA 0.301 4.922 4.640 -0.032 0.000 0.224 856 D C 1.282 177.540 176.300 -0.069 0.000 1.202 856 D CA 0.668 54.627 54.000 -0.069 0.000 0.829 856 D CB -0.757 40.010 40.800 -0.054 0.000 1.023 856 D HN 0.528 nan 8.370 nan 0.000 0.499 857 T N -3.234 111.248 114.554 -0.120 0.000 3.113 857 T HA 0.037 4.368 4.350 -0.032 0.000 0.256 857 T C 1.406 176.016 174.700 -0.151 0.000 1.131 857 T CA 0.289 62.299 62.100 -0.150 0.000 1.074 857 T CB -0.571 68.175 68.868 -0.203 0.000 0.944 857 T HN 0.434 nan 8.240 nan 0.000 0.516 858 Y N 2.162 122.484 120.300 0.037 0.000 2.516 858 Y HA 0.337 4.867 4.550 -0.034 0.000 0.291 858 Y C 2.005 178.040 175.900 0.224 0.000 1.131 858 Y CA -0.230 57.960 58.100 0.150 0.000 1.281 858 Y CB -0.591 38.032 38.460 0.271 0.000 1.013 858 Y HN 0.427 nan 8.280 nan 0.000 0.554 859 G N 0.508 109.449 108.800 0.234 0.000 2.256 859 G HA2 -0.262 3.679 3.960 -0.032 0.000 0.272 859 G HA3 -0.262 3.679 3.960 -0.032 0.000 0.272 859 G C -0.273 174.820 174.900 0.322 0.000 1.076 859 G CA 0.326 45.548 45.100 0.204 0.000 0.882 859 G HN 0.489 nan 8.290 nan 0.000 0.497 860 F N -1.643 118.361 119.950 0.089 0.000 2.713 860 F HA 0.838 5.347 4.527 -0.031 0.000 0.311 860 F C -0.358 175.480 175.800 0.062 0.000 1.141 860 F CA -0.794 57.246 58.000 0.067 0.000 0.939 860 F CB 1.001 40.036 39.000 0.057 0.000 1.325 860 F HN 0.764 nan 8.300 nan 0.000 0.453 861 S N 1.747 117.501 115.700 0.089 0.000 2.599 861 S HA 0.877 5.328 4.470 -0.032 0.000 0.287 861 S C -1.662 173.021 174.600 0.139 0.000 1.105 861 S CA -0.866 57.321 58.200 -0.023 0.000 0.899 861 S CB 1.994 65.192 63.200 -0.003 0.000 1.100 861 S HN 0.901 nan 8.310 nan 0.000 0.482 862 L N 2.119 123.392 121.223 0.082 0.000 2.342 862 L HA 0.736 5.057 4.340 -0.032 0.000 0.271 862 L C -0.020 176.912 176.870 0.104 0.000 1.008 862 L CA -0.716 54.208 54.840 0.139 0.000 0.818 862 L CB 2.402 44.541 42.059 0.132 0.000 1.296 862 L HN 0.998 nan 8.230 nan 0.000 0.427 863 S N 0.373 116.156 115.700 0.138 0.000 2.607 863 S HA 0.753 5.204 4.470 -0.032 0.000 0.303 863 S C -0.673 174.021 174.600 0.156 0.000 1.086 863 S CA -0.715 57.560 58.200 0.124 0.000 0.995 863 S CB 2.122 65.394 63.200 0.118 0.000 1.084 863 S HN 0.511 nan 8.310 nan 0.000 0.507 864 S N 0.023 115.797 115.700 0.123 0.000 2.548 864 S HA 0.790 5.241 4.470 -0.032 0.000 0.286 864 S C -1.538 173.134 174.600 0.120 0.000 1.098 864 S CA -0.593 57.677 58.200 0.118 0.000 0.930 864 S CB 1.487 64.726 63.200 0.065 0.000 1.070 864 S HN 1.376 nan 8.310 nan 0.000 0.480 865 V N 3.621 123.615 119.914 0.134 0.000 2.851 865 V HA 0.581 4.682 4.120 -0.032 0.000 0.307 865 V C -1.468 174.677 176.094 0.085 0.000 1.129 865 V CA -0.461 61.904 62.300 0.109 0.000 0.932 865 V CB 2.041 33.945 31.823 0.136 0.000 1.024 865 V HN 0.979 nan 8.190 nan 0.000 0.426 866 E N 4.147 124.381 120.200 0.057 0.000 2.133 866 E HA 0.658 4.989 4.350 -0.032 0.000 0.274 866 E C -0.393 176.231 176.600 0.040 0.000 0.930 866 E CA -0.066 56.359 56.400 0.042 0.000 0.770 866 E CB 1.818 31.535 29.700 0.028 0.000 1.104 866 E HN 0.934 nan 8.360 nan 0.000 0.403 867 E N 2.865 123.089 120.200 0.040 0.000 2.246 867 E HA 0.252 4.583 4.350 -0.032 0.000 0.266 867 E C -0.388 176.228 176.600 0.026 0.000 0.880 867 E CA -0.774 55.648 56.400 0.035 0.000 0.762 867 E CB 0.735 30.462 29.700 0.046 0.000 1.180 867 E HN 0.563 nan 8.360 nan 0.000 0.416 868 D N 1.393 121.806 120.400 0.021 0.000 2.772 868 D HA -0.203 4.418 4.640 -0.032 0.000 0.233 868 D C 1.116 177.424 176.300 0.013 0.000 1.143 868 D CA 2.228 56.237 54.000 0.016 0.000 0.700 868 D CB -1.517 39.293 40.800 0.016 0.000 1.076 868 D HN 2.027 nan 8.370 nan 0.000 0.430 869 G N -0.840 107.968 108.800 0.013 0.000 2.155 869 G HA2 -0.307 3.634 3.960 -0.032 0.000 0.257 869 G HA3 -0.307 3.634 3.960 -0.032 0.000 0.257 869 G C 0.210 175.115 174.900 0.009 0.000 0.983 869 G CA 0.460 45.566 45.100 0.010 0.000 0.676 869 G HN 0.505 nan 8.290 nan 0.000 0.528 870 I N 0.457 121.034 120.570 0.012 0.000 2.389 870 I HA 0.432 4.583 4.170 -0.032 0.000 0.288 870 I C 0.554 176.679 176.117 0.013 0.000 0.999 870 I CA -1.263 60.042 61.300 0.009 0.000 1.129 870 I CB 1.556 39.561 38.000 0.007 0.000 1.288 870 I HN 0.071 nan 8.210 nan 0.000 0.444 871 R N 6.853 127.357 120.500 0.007 0.000 2.357 871 R HA 0.448 4.769 4.340 -0.032 0.000 0.296 871 R C -0.664 175.632 176.300 -0.008 0.000 1.052 871 R CA -0.367 55.739 56.100 0.010 0.000 0.988 871 R CB 0.932 31.236 30.300 0.008 0.000 1.025 871 R HN 0.645 nan 8.270 nan 0.000 0.469 872 R N 3.951 124.450 120.500 -0.002 0.000 2.637 872 R HA 0.507 4.828 4.340 -0.032 0.000 0.291 872 R C -0.646 175.587 176.300 -0.112 0.000 0.963 872 R CA -0.846 55.200 56.100 -0.089 0.000 0.901 872 R CB 1.779 32.027 30.300 -0.087 0.000 1.160 872 R HN 0.410 nan 8.270 nan 0.000 0.457 873 L N 2.868 123.945 121.223 -0.244 0.000 2.346 873 L HA 0.535 4.856 4.340 -0.032 0.000 0.276 873 L C -1.167 175.504 176.870 -0.331 0.000 1.006 873 L CA -0.824 53.927 54.840 -0.149 0.000 0.817 873 L CB 1.122 43.146 42.059 -0.058 0.000 1.272 873 L HN 0.519 nan 8.230 nan 0.000 0.421 874 Y N 1.037 121.366 120.300 0.049 0.000 2.499 874 Y HA 0.395 4.927 4.550 -0.031 0.000 0.347 874 Y C -0.027 175.920 175.900 0.078 0.000 0.987 874 Y CA -0.907 57.224 58.100 0.052 0.000 1.044 874 Y CB 2.127 40.616 38.460 0.048 0.000 1.245 874 Y HN 0.097 nan 8.280 nan 0.000 0.461 875 V N 2.994 123.052 119.914 0.239 0.000 2.446 875 V HA -0.035 4.066 4.120 -0.032 0.000 0.276 875 V C 0.709 176.918 176.094 0.191 0.000 1.030 875 V CA 0.045 62.469 62.300 0.208 0.000 1.033 875 V CB 0.558 32.461 31.823 0.134 0.000 0.993 875 V HN 0.830 nan 8.190 nan 0.000 0.477 876 N N 3.505 122.312 118.700 0.180 0.000 2.220 876 N HA -0.043 4.677 4.740 -0.032 0.000 0.182 876 N C 0.583 176.158 175.510 0.109 0.000 1.023 876 N CA 1.192 54.318 53.050 0.126 0.000 0.856 876 N CB 0.362 38.912 38.487 0.104 0.000 0.997 876 N HN 0.809 nan 8.380 nan 0.000 0.429 877 S N -1.229 114.550 115.700 0.132 0.000 2.537 877 S HA 0.640 5.090 4.470 -0.032 0.000 0.270 877 S C -1.249 173.446 174.600 0.159 0.000 1.142 877 S CA -0.931 57.339 58.200 0.115 0.000 0.870 877 S CB 1.880 65.130 63.200 0.084 0.000 1.112 877 S HN -0.127 nan 8.310 nan 0.000 0.466 878 V N 1.281 121.273 119.914 0.130 0.000 2.487 878 V HA 0.625 4.726 4.120 -0.032 0.000 0.298 878 V C 0.123 176.283 176.094 0.110 0.000 1.028 878 V CA -0.973 61.414 62.300 0.146 0.000 0.860 878 V CB 1.742 33.630 31.823 0.109 0.000 0.991 878 V HN 0.986 nan 8.190 nan 0.000 0.427 879 K N 3.179 123.651 120.400 0.120 0.000 2.416 879 K HA 0.092 4.393 4.320 -0.032 0.000 0.283 879 K C 1.236 177.880 176.600 0.074 0.000 1.037 879 K CA 0.534 56.873 56.287 0.087 0.000 0.995 879 K CB 0.853 33.405 32.500 0.088 0.000 0.938 879 K HN 0.977 nan 8.250 nan 0.000 0.475 880 E N 1.839 122.072 120.200 0.056 0.000 2.097 880 E HA -0.194 4.137 4.350 -0.032 0.000 0.196 880 E C 1.133 177.761 176.600 0.046 0.000 1.000 880 E CA 2.108 58.537 56.400 0.047 0.000 0.804 880 E CB 0.042 29.764 29.700 0.036 0.000 0.740 880 E HN 0.890 nan 8.360 nan 0.000 0.454 881 T N -2.542 112.039 114.554 0.045 0.000 3.145 881 T HA 0.329 4.659 4.350 -0.032 0.000 0.255 881 T C 0.587 175.318 174.700 0.052 0.000 1.039 881 T CA -0.089 62.036 62.100 0.042 0.000 0.928 881 T CB 0.757 69.644 68.868 0.032 0.000 1.029 881 T HN 0.147 nan 8.240 nan 0.000 0.554 882 G N 0.790 109.630 108.800 0.068 0.000 2.616 882 G HA2 0.494 4.435 3.960 -0.032 0.000 0.268 882 G HA3 0.494 4.435 3.960 -0.032 0.000 0.268 882 G C 0.811 175.773 174.900 0.103 0.000 1.213 882 G CA -0.827 44.326 45.100 0.088 0.000 0.926 882 G HN 0.312 nan 8.290 nan 0.000 0.523 883 L N 0.402 121.705 121.223 0.134 0.000 2.012 883 L HA -0.157 4.164 4.340 -0.032 0.000 0.210 883 L C 3.344 180.302 176.870 0.146 0.000 1.073 883 L CA 1.680 56.612 54.840 0.154 0.000 0.748 883 L CB -0.593 41.600 42.059 0.224 0.000 0.891 883 L HN 0.608 nan 8.230 nan 0.000 0.431 884 A N -0.806 122.121 122.820 0.179 0.000 1.908 884 A HA -0.250 4.051 4.320 -0.032 0.000 0.218 884 A C 2.557 180.153 177.584 0.020 0.000 1.181 884 A CA 2.143 54.214 52.037 0.056 0.000 0.627 884 A CB -0.744 18.270 19.000 0.023 0.000 0.818 884 A HN 0.384 nan 8.150 nan 0.000 0.445 885 S N -0.456 115.280 115.700 0.061 0.000 2.368 885 S HA -0.167 4.284 4.470 -0.032 0.000 0.225 885 S C 2.281 176.906 174.600 0.041 0.000 1.030 885 S CA 2.326 60.554 58.200 0.047 0.000 0.999 885 S CB -0.457 62.778 63.200 0.059 0.000 0.844 885 S HN 0.768 nan 8.310 nan 0.000 0.459 886 K N 0.869 121.299 120.400 0.050 0.000 2.280 886 K HA 0.083 4.384 4.320 -0.032 0.000 0.202 886 K C 1.795 178.420 176.600 0.041 0.000 1.047 886 K CA 1.299 57.613 56.287 0.045 0.000 0.942 886 K CB -0.503 32.028 32.500 0.051 0.000 0.739 886 K HN 0.291 nan 8.250 nan 0.000 0.457 887 K N -1.112 119.309 120.400 0.036 0.000 2.404 887 K HA 0.139 4.440 4.320 -0.032 0.000 0.194 887 K C 0.989 177.610 176.600 0.036 0.000 1.023 887 K CA 0.549 56.853 56.287 0.029 0.000 1.094 887 K CB 0.304 32.809 32.500 0.007 0.000 0.841 887 K HN 0.631 nan 8.250 nan 0.000 0.523 888 G N 1.719 110.540 108.800 0.035 0.000 2.132 888 G HA2 -0.244 3.697 3.960 -0.032 0.000 0.228 888 G HA3 -0.244 3.697 3.960 -0.032 0.000 0.228 888 G C -0.206 174.725 174.900 0.051 0.000 1.000 888 G CA -0.028 45.104 45.100 0.054 0.000 0.693 888 G HN 0.252 nan 8.290 nan 0.000 0.515 889 L N 0.836 122.050 121.223 -0.015 0.000 2.380 889 L HA 0.662 4.983 4.340 -0.032 0.000 0.273 889 L C 0.138 177.002 176.870 -0.010 0.000 1.138 889 L CA -0.206 54.595 54.840 -0.065 0.000 0.832 889 L CB 0.574 42.494 42.059 -0.231 0.000 1.124 889 L HN 0.087 nan 8.230 nan 0.000 0.454 890 K N 4.521 124.930 120.400 0.015 0.000 2.316 890 K HA 0.605 4.906 4.320 -0.032 0.000 0.251 890 K C -0.698 175.941 176.600 0.066 0.000 0.934 890 K CA -0.683 55.633 56.287 0.049 0.000 0.802 890 K CB 1.697 34.239 32.500 0.069 0.000 1.171 890 K HN 0.702 nan 8.250 nan 0.000 0.426 891 A N 0.533 123.399 122.820 0.076 0.000 2.546 891 A HA 0.390 4.691 4.320 -0.032 0.000 0.243 891 A C 1.256 178.904 177.584 0.106 0.000 1.063 891 A CA 1.370 53.461 52.037 0.091 0.000 0.757 891 A CB -0.745 18.301 19.000 0.076 0.000 0.991 891 A HN 1.007 nan 8.150 nan 0.000 0.503 892 G N 2.090 110.968 108.800 0.130 0.000 2.195 892 G HA2 -0.204 3.737 3.960 -0.032 0.000 0.246 892 G HA3 -0.204 3.737 3.960 -0.032 0.000 0.246 892 G C 0.005 175.043 174.900 0.231 0.000 0.984 892 G CA 0.322 45.516 45.100 0.156 0.000 0.633 892 G HN 0.855 nan 8.290 nan 0.000 0.525 893 D N 0.958 121.463 120.400 0.175 0.000 2.423 893 D HA 0.407 5.028 4.640 -0.032 0.000 0.238 893 D C 0.574 176.964 176.300 0.150 0.000 1.142 893 D CA 0.340 54.418 54.000 0.130 0.000 0.884 893 D CB 0.787 41.617 40.800 0.050 0.000 1.199 893 D HN 0.532 nan 8.370 nan 0.000 0.438 894 E N 1.434 121.657 120.200 0.039 0.000 2.216 894 E HA 0.221 4.552 4.350 -0.032 0.000 0.279 894 E C -0.582 175.911 176.600 -0.179 0.000 0.997 894 E CA -0.735 55.551 56.400 -0.189 0.000 0.817 894 E CB 0.715 30.246 29.700 -0.283 0.000 1.096 894 E HN 0.224 nan 8.360 nan 0.000 0.393 895 I N 6.992 127.437 120.570 -0.208 0.000 2.301 895 I HA 0.037 4.188 4.170 -0.032 0.000 0.292 895 I C 1.069 177.096 176.117 -0.150 0.000 1.046 895 I CA 0.146 61.357 61.300 -0.148 0.000 1.282 895 I CB 0.654 38.602 38.000 -0.086 0.000 1.409 895 I HN 0.768 nan 8.210 nan 0.000 0.484 896 L N 4.919 126.065 121.223 -0.129 0.000 2.162 896 L HA 0.102 4.423 4.340 -0.032 0.000 0.205 896 L C 0.563 177.387 176.870 -0.076 0.000 1.086 896 L CA 0.925 55.703 54.840 -0.104 0.000 0.778 896 L CB -0.009 41.995 42.059 -0.091 0.000 0.928 896 L HN 0.582 nan 8.230 nan 0.000 0.446 897 E N -0.274 119.880 120.200 -0.076 0.000 2.390 897 E HA 0.560 4.890 4.350 -0.032 0.000 0.277 897 E C -1.209 175.356 176.600 -0.058 0.000 0.939 897 E CA -0.511 55.857 56.400 -0.053 0.000 0.769 897 E CB 3.030 32.696 29.700 -0.056 0.000 1.251 897 E HN -0.024 nan 8.360 nan 0.000 0.450 898 I N 2.192 122.747 120.570 -0.024 0.000 2.447 898 I HA 0.252 4.403 4.170 -0.032 0.000 0.287 898 I C -0.466 175.579 176.117 -0.120 0.000 1.023 898 I CA -0.856 60.418 61.300 -0.043 0.000 1.083 898 I CB 1.490 39.540 38.000 0.084 0.000 1.245 898 I HN 0.489 nan 8.210 nan 0.000 0.434 899 N N 5.625 124.182 118.700 -0.238 0.000 2.727 899 N HA -0.235 4.485 4.740 -0.032 0.000 0.249 899 N C 0.157 175.565 175.510 -0.170 0.000 1.048 899 N CA 0.986 53.849 53.050 -0.312 0.000 0.714 899 N CB -1.028 37.033 38.487 -0.709 0.000 0.959 899 N HN 0.843 nan 8.380 nan 0.000 0.544 900 N N -2.508 116.132 118.700 -0.101 0.000 2.909 900 N HA -0.213 4.508 4.740 -0.032 0.000 0.242 900 N C -0.390 175.106 175.510 -0.024 0.000 0.975 900 N CA 1.125 54.141 53.050 -0.056 0.000 0.921 900 N CB -0.721 37.736 38.487 -0.050 0.000 1.112 900 N HN 0.600 nan 8.380 nan 0.000 0.581 901 R N 0.781 121.280 120.500 -0.002 0.000 2.346 901 R HA 0.667 4.987 4.340 -0.032 0.000 0.311 901 R C 0.405 176.719 176.300 0.023 0.000 0.983 901 R CA -0.162 55.961 56.100 0.037 0.000 0.880 901 R CB 1.244 31.612 30.300 0.113 0.000 1.100 901 R HN 0.197 nan 8.270 nan 0.000 0.453 902 A N 2.132 124.958 122.820 0.010 0.000 2.520 902 A HA 0.207 4.508 4.320 -0.032 0.000 0.235 902 A C 1.398 178.983 177.584 0.002 0.000 1.065 902 A CA 0.553 52.587 52.037 -0.004 0.000 0.764 902 A CB 0.216 19.210 19.000 -0.009 0.000 1.002 902 A HN 0.974 nan 8.150 nan 0.000 0.502 903 A N 1.086 123.895 122.820 -0.018 0.000 1.948 903 A HA -0.204 4.096 4.320 -0.032 0.000 0.220 903 A C 1.615 179.192 177.584 -0.011 0.000 1.177 903 A CA 2.423 54.449 52.037 -0.019 0.000 0.636 903 A CB -0.629 18.336 19.000 -0.058 0.000 0.815 903 A HN 0.922 nan 8.150 nan 0.000 0.449 904 D N -1.077 119.315 120.400 -0.013 0.000 2.363 904 D HA 0.242 4.863 4.640 -0.032 0.000 0.226 904 D C 1.055 177.355 176.300 -0.001 0.000 1.020 904 D CA 0.858 54.854 54.000 -0.007 0.000 0.892 904 D CB -0.087 40.708 40.800 -0.008 0.000 0.900 904 D HN 0.324 nan 8.370 nan 0.000 0.531 905 A N -0.144 122.680 122.820 0.006 0.000 2.574 905 A HA 0.358 4.659 4.320 -0.032 0.000 0.283 905 A C -0.046 177.548 177.584 0.016 0.000 1.270 905 A CA -0.353 51.691 52.037 0.011 0.000 0.945 905 A CB -0.017 18.994 19.000 0.018 0.000 1.127 905 A HN 0.195 nan 8.150 nan 0.000 0.522 906 L N 1.291 122.519 121.223 0.009 0.000 2.334 906 L HA 0.436 4.757 4.340 -0.032 0.000 0.276 906 L C -0.266 176.585 176.870 -0.032 0.000 1.014 906 L CA -0.970 53.866 54.840 -0.007 0.000 0.815 906 L CB 1.848 43.919 42.059 0.019 0.000 1.268 906 L HN 0.498 nan 8.230 nan 0.000 0.428 907 N N -0.622 118.038 118.700 -0.065 0.000 2.525 907 N HA 0.253 4.974 4.740 -0.032 0.000 0.288 907 N C 0.615 176.077 175.510 -0.081 0.000 1.242 907 N CA -0.354 52.659 53.050 -0.061 0.000 0.905 907 N CB 1.000 39.452 38.487 -0.058 0.000 1.258 907 N HN 0.493 nan 8.380 nan 0.000 0.551 908 S N -0.595 115.068 115.700 -0.062 0.000 2.399 908 S HA -0.157 4.293 4.470 -0.032 0.000 0.231 908 S C 1.358 175.905 174.600 -0.087 0.000 1.022 908 S CA 1.258 59.421 58.200 -0.061 0.000 0.983 908 S CB -0.952 62.223 63.200 -0.041 0.000 0.803 908 S HN 0.531 nan 8.310 nan 0.000 0.480 909 S N 2.365 118.005 115.700 -0.099 0.000 2.368 909 S HA 0.063 4.514 4.470 -0.032 0.000 0.224 909 S C 1.973 176.456 174.600 -0.196 0.000 1.029 909 S CA 1.620 59.751 58.200 -0.116 0.000 0.988 909 S CB -0.516 62.626 63.200 -0.097 0.000 0.838 909 S HN 0.544 nan 8.310 nan 0.000 0.462 910 M N 0.973 120.405 119.600 -0.280 0.000 2.175 910 M HA -0.004 4.457 4.480 -0.032 0.000 0.264 910 M C 2.032 177.974 176.300 -0.597 0.000 1.063 910 M CA 1.215 56.169 55.300 -0.577 0.000 1.119 910 M CB -0.658 31.585 32.600 -0.595 0.000 1.377 910 M HN 0.202 nan 8.290 nan 0.000 0.415 911 L N 0.330 121.387 121.223 -0.276 0.000 2.017 911 L HA -0.241 4.079 4.340 -0.032 0.000 0.208 911 L C 2.591 179.422 176.870 -0.065 0.000 1.073 911 L CA 1.535 56.308 54.840 -0.111 0.000 0.745 911 L CB -0.580 41.448 42.059 -0.051 0.000 0.894 911 L HN 0.308 nan 8.230 nan 0.000 0.432 912 K N -0.359 119.991 120.400 -0.083 0.000 2.026 912 K HA -0.239 4.062 4.320 -0.032 0.000 0.208 912 K C 1.715 178.305 176.600 -0.016 0.000 1.048 912 K CA 1.900 58.160 56.287 -0.045 0.000 0.929 912 K CB -0.328 32.142 32.500 -0.050 0.000 0.713 912 K HN 0.249 nan 8.250 nan 0.000 0.439 913 D N 0.335 120.696 120.400 -0.065 0.000 2.087 913 D HA -0.175 4.446 4.640 -0.032 0.000 0.192 913 D C 1.755 178.155 176.300 0.167 0.000 0.993 913 D CA 1.279 55.277 54.000 -0.005 0.000 0.828 913 D CB 0.001 40.740 40.800 -0.101 0.000 0.968 913 D HN 0.002 nan 8.370 nan 0.000 0.448 914 F N 0.440 120.404 119.950 0.023 0.000 2.126 914 F HA -0.040 4.472 4.527 -0.026 0.000 0.299 914 F C 2.207 178.050 175.800 0.071 0.000 1.096 914 F CA 0.623 58.641 58.000 0.030 0.000 1.255 914 F CB -1.020 37.983 39.000 0.005 0.000 0.997 914 F HN 0.089 nan 8.300 nan 0.000 0.479 915 L N -0.191 121.187 121.223 0.259 0.000 2.549 915 L HA -0.106 4.214 4.340 -0.032 0.000 0.229 915 L C 1.941 178.983 176.870 0.287 0.000 1.158 915 L CA 1.200 56.182 54.840 0.237 0.000 0.842 915 L CB -0.634 41.468 42.059 0.072 0.000 0.952 915 L HN 0.223 nan 8.230 nan 0.000 0.452 916 S N -2.868 112.954 115.700 0.203 0.000 2.559 916 S HA 0.129 4.580 4.470 -0.032 0.000 0.226 916 S C 0.710 175.383 174.600 0.121 0.000 1.000 916 S CA -0.596 57.672 58.200 0.113 0.000 0.948 916 S CB 0.255 63.487 63.200 0.054 0.000 0.870 916 S HN 0.332 nan 8.310 nan 0.000 0.497 917 Q N 1.503 121.427 119.800 0.208 0.000 2.368 917 Q HA 0.278 4.598 4.340 -0.032 0.000 0.237 917 Q C -1.932 174.178 176.000 0.184 0.000 0.987 917 Q CA -2.118 53.786 55.803 0.168 0.000 0.896 917 Q CB 0.456 29.293 28.738 0.166 0.000 1.241 917 Q HN 0.130 nan 8.270 nan 0.000 0.485 918 P HA -0.098 nan 4.420 nan 0.000 0.226 918 P C -0.342 177.067 177.300 0.181 0.000 1.153 918 P CA 0.935 64.096 63.100 0.102 0.000 0.777 918 P CB 0.347 32.087 31.700 0.067 0.000 0.794 919 S N -1.213 114.594 115.700 0.178 0.000 2.595 919 S HA 0.714 5.164 4.470 -0.032 0.000 0.281 919 S C -1.389 173.177 174.600 -0.056 0.000 1.117 919 S CA -0.903 57.364 58.200 0.113 0.000 0.873 919 S CB 1.703 64.979 63.200 0.126 0.000 1.108 919 S HN -0.086 nan 8.310 nan 0.000 0.477 920 L N 1.033 122.037 121.223 -0.366 0.000 2.493 920 L HA 0.823 5.143 4.340 -0.032 0.000 0.265 920 L C -0.355 176.123 176.870 -0.653 0.000 0.954 920 L CA 0.111 54.657 54.840 -0.490 0.000 0.844 920 L CB 1.785 43.428 42.059 -0.694 0.000 1.302 920 L HN 1.117 nan 8.230 nan 0.000 0.405 921 G N 5.183 113.699 108.800 -0.472 0.000 2.416 921 G HA2 0.680 4.620 3.960 -0.032 0.000 0.324 921 G HA3 0.680 4.620 3.960 -0.032 0.000 0.324 921 G C -1.585 173.164 174.900 -0.250 0.000 1.194 921 G CA -0.495 44.399 45.100 -0.343 0.000 0.922 921 G HN 0.586 nan 8.290 nan 0.000 0.467 922 L N 1.753 122.839 121.223 -0.229 0.000 2.381 922 L HA 0.513 4.834 4.340 -0.032 0.000 0.268 922 L C -0.961 175.789 176.870 -0.201 0.000 0.997 922 L CA -1.078 53.635 54.840 -0.212 0.000 0.818 922 L CB 2.469 44.366 42.059 -0.270 0.000 1.310 922 L HN 0.366 nan 8.230 nan 0.000 0.416 923 L N 3.650 124.772 121.223 -0.167 0.000 2.287 923 L HA 0.675 4.995 4.340 -0.032 0.000 0.287 923 L C -0.796 175.969 176.870 -0.176 0.000 1.022 923 L CA -0.197 54.544 54.840 -0.164 0.000 0.814 923 L CB 1.621 43.615 42.059 -0.109 0.000 1.217 923 L HN 0.288 nan 8.230 nan 0.000 0.420 924 V N 5.295 125.075 119.914 -0.224 0.000 2.604 924 V HA 0.591 4.692 4.120 -0.032 0.000 0.305 924 V C -0.303 175.744 176.094 -0.078 0.000 1.043 924 V CA -0.811 61.375 62.300 -0.190 0.000 0.888 924 V CB 1.917 33.565 31.823 -0.292 0.000 0.995 924 V HN 0.741 nan 8.190 nan 0.000 0.429 925 R N 1.742 122.205 120.500 -0.062 0.000 2.387 925 R HA 0.721 5.042 4.340 -0.032 0.000 0.314 925 R C -0.611 175.653 176.300 -0.061 0.000 0.958 925 R CA 0.000 56.069 56.100 -0.052 0.000 0.846 925 R CB 1.674 31.919 30.300 -0.091 0.000 1.147 925 R HN 0.889 nan 8.270 nan 0.000 0.447 926 T N 2.418 116.925 114.554 -0.078 0.000 2.841 926 T HA 0.429 4.760 4.350 -0.032 0.000 0.296 926 T C -1.613 172.960 174.700 -0.211 0.000 1.166 926 T CA -0.497 61.557 62.100 -0.077 0.000 1.007 926 T CB 0.616 69.518 68.868 0.058 0.000 1.253 926 T HN 0.401 nan 8.240 nan 0.000 0.511 927 Y N 1.957 122.273 120.300 0.026 0.000 2.320 927 Y HA 0.450 4.982 4.550 -0.031 0.000 0.334 927 Y C -1.784 174.108 175.900 -0.013 0.000 1.055 927 Y CA -2.037 56.068 58.100 0.008 0.000 1.143 927 Y CB 0.568 39.035 38.460 0.012 0.000 1.193 927 Y HN 0.473 nan 8.280 nan 0.000 0.477 928 P HA -0.020 nan 4.420 nan 0.000 0.265 928 P C -0.731 176.602 177.300 0.054 0.000 1.187 928 P CA 0.090 63.215 63.100 0.042 0.000 0.766 928 P CB 0.600 32.316 31.700 0.027 0.000 0.820 929 E N 1.961 122.173 120.200 0.021 0.000 2.293 929 E HA 0.346 4.676 4.350 -0.032 0.000 0.270 929 E C -0.629 175.973 176.600 0.003 0.000 0.879 929 E CA -0.885 55.526 56.400 0.018 0.000 0.756 929 E CB 0.934 30.648 29.700 0.023 0.000 1.208 929 E HN 0.093 nan 8.360 nan 0.000 0.428 930 L N 0.000 121.225 121.223 0.003 0.000 2.949 930 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 930 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 930 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 930 L HN 0.000 nan 8.230 nan 0.000 0.502