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 3myf_1_D DATA FIRST_RESID 806 DATA SEQUENCE DLHTLNWDLC LTQANHKSNL ALEXLKXLLD SLPETVEKIQ TALGQNDQAT DATA SEQUENCE XLSTIHKLHG ASCYCGVPTT QRLCQEIESA LKRQTPVEDL EPEILELLDE DATA SEQUENCE LTKVESAVKQ VLSQLS 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 806 D HA 0.000 nan 4.640 nan 0.000 0.175 806 D C 0.000 176.296 176.300 -0.007 0.000 2.045 806 D CA 0.000 54.016 54.000 0.027 0.000 0.868 806 D CB 0.000 40.840 40.800 0.066 0.000 0.688 807 L N 2.768 123.936 121.223 -0.093 0.000 2.465 807 L HA -0.039 4.281 4.340 -0.034 0.000 0.224 807 L C 1.848 178.575 176.870 -0.239 0.000 1.145 807 L CA 0.542 55.283 54.840 -0.166 0.000 0.834 807 L CB -0.214 41.714 42.059 -0.219 0.000 0.944 807 L HN 0.441 nan 8.230 nan 0.000 0.451 808 H N -1.376 117.706 119.070 0.019 0.000 2.535 808 H HA 0.038 4.592 4.556 -0.003 0.000 0.273 808 H C 2.044 177.381 175.328 0.013 0.000 0.983 808 H CA 1.108 57.164 56.048 0.012 0.000 1.238 808 H CB 0.150 29.916 29.762 0.007 0.000 1.412 808 H HN 0.252 nan 8.280 nan 0.000 0.562 809 T N 0.883 115.497 114.554 0.099 0.000 2.814 809 T HA 0.059 4.388 4.350 -0.034 0.000 0.254 809 T C 0.557 175.287 174.700 0.049 0.000 1.037 809 T CA 0.525 62.664 62.100 0.066 0.000 1.143 809 T CB 0.050 68.950 68.868 0.053 0.000 0.866 809 T HN 0.026 nan 8.240 nan 0.000 0.431 810 L N 1.374 122.621 121.223 0.040 0.000 2.493 810 L HA 0.600 4.920 4.340 -0.034 0.000 0.265 810 L C -1.945 174.956 176.870 0.052 0.000 0.954 810 L CA -0.665 54.206 54.840 0.053 0.000 0.844 810 L CB 2.197 44.295 42.059 0.065 0.000 1.302 810 L HN -0.127 nan 8.230 nan 0.000 0.405 811 N N 3.947 122.685 118.700 0.063 0.000 2.573 811 N HA 0.130 4.850 4.740 -0.034 0.000 0.262 811 N C 0.175 175.758 175.510 0.122 0.000 1.029 811 N CA -0.546 52.541 53.050 0.062 0.000 0.882 811 N CB 0.815 39.296 38.487 -0.009 0.000 1.204 811 N HN 0.920 nan 8.380 nan 0.000 0.519 812 W N 3.941 125.230 121.300 -0.018 0.000 2.374 812 W HA -0.147 4.491 4.660 -0.036 0.000 0.288 812 W C 0.040 176.555 176.519 -0.006 0.000 1.218 812 W CA 0.929 58.269 57.345 -0.009 0.000 1.245 812 W CB 0.392 29.849 29.460 -0.003 0.000 1.126 812 W HN 0.488 nan 8.180 nan 0.000 0.545 813 D N 1.012 121.355 120.400 -0.094 0.000 2.144 813 D HA -0.188 4.432 4.640 -0.034 0.000 0.199 813 D C 2.076 178.249 176.300 -0.211 0.000 0.984 813 D CA 1.251 55.140 54.000 -0.185 0.000 0.834 813 D CB -0.631 40.142 40.800 -0.044 0.000 0.955 813 D HN 0.159 nan 8.370 nan 0.000 0.465 814 L N 0.503 121.644 121.223 -0.137 0.000 2.056 814 L HA -0.132 4.188 4.340 -0.034 0.000 0.207 814 L C 2.335 179.094 176.870 -0.185 0.000 1.078 814 L CA 1.265 56.028 54.840 -0.129 0.000 0.749 814 L CB -0.522 41.495 42.059 -0.070 0.000 0.901 814 L HN 0.094 nan 8.230 nan 0.000 0.433 815 C N -0.921 118.258 119.300 -0.203 0.000 2.413 815 C HA -0.210 4.230 4.460 -0.034 0.000 0.277 815 C C 2.763 177.513 174.990 -0.399 0.000 1.228 815 C CA 0.866 59.743 59.018 -0.235 0.000 1.731 815 C CB -1.114 26.511 27.740 -0.193 0.000 2.042 815 C HN 0.505 nan 8.230 nan 0.000 0.468 816 L N 0.248 121.073 121.223 -0.663 0.000 2.042 816 L HA -0.187 4.132 4.340 -0.034 0.000 0.210 816 L C 2.720 179.215 176.870 -0.625 0.000 1.076 816 L CA 1.857 56.300 54.840 -0.661 0.000 0.749 816 L CB -1.031 40.614 42.059 -0.689 0.000 0.893 816 L HN 0.437 nan 8.230 nan 0.000 0.432 817 T N -0.945 113.274 114.554 -0.559 0.000 2.674 817 T HA -0.259 4.071 4.350 -0.034 0.000 0.265 817 T C 1.815 176.305 174.700 -0.349 0.000 1.039 817 T CA 1.394 63.156 62.100 -0.564 0.000 1.150 817 T CB -0.236 68.471 68.868 -0.268 0.000 0.864 817 T HN 0.393 nan 8.240 nan 0.000 0.427 818 Q N 0.605 120.272 119.800 -0.221 0.000 2.297 818 Q HA 0.055 4.374 4.340 -0.034 0.000 0.208 818 Q C 1.953 177.929 176.000 -0.041 0.000 0.981 818 Q CA 1.144 56.892 55.803 -0.092 0.000 0.876 818 Q CB -0.135 28.572 28.738 -0.052 0.000 0.921 818 Q HN 0.497 nan 8.270 nan 0.000 0.446 819 A N 0.139 122.873 122.820 -0.144 0.000 2.460 819 A HA 0.300 4.600 4.320 -0.034 0.000 0.258 819 A C 0.744 178.243 177.584 -0.141 0.000 1.300 819 A CA 0.436 52.405 52.037 -0.114 0.000 0.913 819 A CB -1.035 17.893 19.000 -0.120 0.000 1.031 819 A HN 0.482 nan 8.150 nan 0.000 0.512 820 N N 0.778 119.357 118.700 -0.203 0.000 2.721 820 N HA -0.269 4.451 4.740 -0.034 0.000 0.249 820 N C 0.519 175.987 175.510 -0.069 0.000 1.072 820 N CA 1.380 54.345 53.050 -0.142 0.000 0.710 820 N CB -2.842 35.635 38.487 -0.016 0.000 0.993 820 N HN 1.110 nan 8.380 nan 0.000 0.547 821 H N -4.737 114.280 119.070 -0.088 0.000 2.992 821 H HA -0.149 4.387 4.556 -0.034 0.000 0.266 821 H C 0.769 176.061 175.328 -0.060 0.000 1.200 821 H CA 1.873 57.863 56.048 -0.096 0.000 1.135 821 H CB -2.183 27.537 29.762 -0.071 0.000 1.282 821 H HN 1.752 nan 8.280 nan 0.000 0.351 822 K N 1.231 121.630 120.400 -0.002 0.000 2.231 822 K HA 0.455 4.755 4.320 -0.034 0.000 0.275 822 K C 1.131 177.742 176.600 0.019 0.000 1.105 822 K CA 0.541 56.839 56.287 0.018 0.000 0.931 822 K CB 1.077 33.582 32.500 0.008 0.000 1.296 822 K HN 0.252 nan 8.250 nan 0.000 0.446 823 S N 2.517 118.259 115.700 0.069 0.000 2.359 823 S HA -0.209 4.240 4.470 -0.034 0.000 0.224 823 S C 1.802 176.520 174.600 0.197 0.000 1.035 823 S CA 2.280 60.577 58.200 0.161 0.000 1.018 823 S CB -0.267 63.069 63.200 0.227 0.000 0.876 823 S HN 0.884 nan 8.310 nan 0.000 0.448 824 N N 0.830 119.605 118.700 0.125 0.000 2.104 824 N HA -0.066 4.654 4.740 -0.034 0.000 0.190 824 N C 1.891 177.454 175.510 0.088 0.000 1.024 824 N CA 1.267 54.379 53.050 0.102 0.000 0.853 824 N CB -0.248 38.278 38.487 0.064 0.000 1.008 824 N HN 0.322 nan 8.380 nan 0.000 0.424 825 L N 1.011 122.270 121.223 0.060 0.000 2.017 825 L HA -0.164 4.156 4.340 -0.034 0.000 0.208 825 L C 2.391 179.292 176.870 0.052 0.000 1.073 825 L CA 1.201 56.062 54.840 0.034 0.000 0.745 825 L CB -0.433 41.629 42.059 0.004 0.000 0.894 825 L HN 0.181 nan 8.230 nan 0.000 0.432 826 A N 0.044 122.899 122.820 0.058 0.000 1.883 826 A HA -0.234 4.066 4.320 -0.034 0.000 0.217 826 A C 2.151 179.876 177.584 0.234 0.000 1.186 826 A CA 1.767 53.850 52.037 0.075 0.000 0.624 826 A CB -0.833 18.103 19.000 -0.106 0.000 0.822 826 A HN 0.501 nan 8.150 nan 0.000 0.444 827 L N -0.584 120.829 121.223 0.317 0.000 2.046 827 L HA -0.124 4.196 4.340 -0.034 0.000 0.208 827 L C 1.694 178.640 176.870 0.126 0.000 1.077 827 L CA 0.935 55.923 54.840 0.247 0.000 0.747 827 L CB -0.530 41.632 42.059 0.172 0.000 0.896 827 L HN 0.469 nan 8.230 nan 0.000 0.432 834 L N 1.281 122.521 121.223 0.028 0.000 2.013 834 L HA -0.172 4.148 4.340 -0.034 0.000 0.212 834 L C 1.926 178.805 176.870 0.016 0.000 1.073 834 L CA 2.840 57.692 54.840 0.021 0.000 0.753 834 L CB -0.741 41.328 42.059 0.016 0.000 0.890 834 L HN 0.587 nan 8.230 nan 0.000 0.432 835 D N -1.390 119.019 120.400 0.015 0.000 2.178 835 D HA -0.172 4.448 4.640 -0.034 0.000 0.201 835 D C 2.276 178.584 176.300 0.013 0.000 0.980 835 D CA 1.239 55.246 54.000 0.012 0.000 0.842 835 D CB 0.015 40.822 40.800 0.010 0.000 0.948 835 D HN 0.583 nan 8.370 nan 0.000 0.472 836 S N -1.038 114.672 115.700 0.016 0.000 2.470 836 S HA 0.019 4.469 4.470 -0.034 0.000 0.225 836 S C 2.155 176.766 174.600 0.018 0.000 1.006 836 S CA -0.026 58.184 58.200 0.017 0.000 0.934 836 S CB -0.406 62.805 63.200 0.020 0.000 0.778 836 S HN 0.285 nan 8.310 nan 0.000 0.517 837 L N 1.387 122.621 121.223 0.018 0.000 2.046 837 L HA 0.012 4.332 4.340 -0.034 0.000 0.208 837 L C -0.658 176.221 176.870 0.015 0.000 1.077 837 L CA 1.262 56.112 54.840 0.018 0.000 0.747 837 L CB -1.536 40.534 42.059 0.019 0.000 0.896 837 L HN 0.282 nan 8.230 nan 0.000 0.432 838 P HA -0.195 nan 4.420 nan 0.000 0.217 838 P C 1.359 178.666 177.300 0.012 0.000 1.150 838 P CA 1.239 64.346 63.100 0.011 0.000 0.832 838 P CB 0.128 31.834 31.700 0.009 0.000 0.787 839 E N -0.803 119.405 120.200 0.013 0.000 2.047 839 E HA -0.149 4.181 4.350 -0.034 0.000 0.191 839 E C 1.751 178.360 176.600 0.016 0.000 0.987 839 E CA 1.839 58.248 56.400 0.014 0.000 0.799 839 E CB -0.895 28.814 29.700 0.014 0.000 0.752 839 E HN 0.007 nan 8.360 nan 0.000 0.449 840 T N 0.319 114.884 114.554 0.018 0.000 2.665 840 T HA -0.187 4.143 4.350 -0.034 0.000 0.268 840 T C 1.856 176.567 174.700 0.018 0.000 1.035 840 T CA 1.620 63.732 62.100 0.021 0.000 1.151 840 T CB -0.373 68.509 68.868 0.024 0.000 0.862 840 T HN 0.048 nan 8.240 nan 0.000 0.438 841 V N 1.716 121.640 119.914 0.016 0.000 2.287 841 V HA -0.163 3.936 4.120 -0.034 0.000 0.248 841 V C 2.707 178.808 176.094 0.012 0.000 1.053 841 V CA 1.889 64.197 62.300 0.013 0.000 1.027 841 V CB -0.577 31.252 31.823 0.011 0.000 0.646 841 V HN 0.526 nan 8.190 nan 0.000 0.447 842 E N 0.817 121.024 120.200 0.011 0.000 2.085 842 E HA -0.272 4.058 4.350 -0.034 0.000 0.194 842 E C 2.223 178.830 176.600 0.012 0.000 0.994 842 E CA 1.746 58.152 56.400 0.010 0.000 0.801 842 E CB -0.154 29.552 29.700 0.010 0.000 0.743 842 E HN 0.594 nan 8.360 nan 0.000 0.453 843 K N 0.119 120.527 120.400 0.014 0.000 2.057 843 K HA -0.077 4.223 4.320 -0.034 0.000 0.207 843 K C 2.434 179.043 176.600 0.016 0.000 1.049 843 K CA 1.453 57.750 56.287 0.016 0.000 0.931 843 K CB -0.146 32.366 32.500 0.020 0.000 0.714 843 K HN 0.211 nan 8.250 nan 0.000 0.440 844 I N 1.215 121.795 120.570 0.016 0.000 2.252 844 I HA -0.321 3.829 4.170 -0.034 0.000 0.245 844 I C 3.132 179.256 176.117 0.011 0.000 1.102 844 I CA 1.715 63.023 61.300 0.015 0.000 1.385 844 I CB -0.666 37.342 38.000 0.014 0.000 1.064 844 I HN 0.313 nan 8.210 nan 0.000 0.414 845 Q N 0.460 120.266 119.800 0.010 0.000 2.050 845 Q HA -0.231 4.089 4.340 -0.034 0.000 0.202 845 Q C 2.212 178.216 176.000 0.007 0.000 0.980 845 Q CA 2.564 58.372 55.803 0.008 0.000 0.840 845 Q CB -1.727 27.015 28.738 0.007 0.000 0.898 845 Q HN 0.534 nan 8.270 nan 0.000 0.424 846 T N 0.663 115.222 114.554 0.008 0.000 2.708 846 T HA 0.024 4.354 4.350 -0.034 0.000 0.266 846 T C 2.300 177.005 174.700 0.008 0.000 1.037 846 T CA 1.829 63.934 62.100 0.008 0.000 1.146 846 T CB -0.661 68.212 68.868 0.008 0.000 0.865 846 T HN 0.766 nan 8.240 nan 0.000 0.435 847 A N 1.234 124.060 122.820 0.010 0.000 1.940 847 A HA -0.059 4.241 4.320 -0.034 0.000 0.219 847 A C 2.248 179.837 177.584 0.008 0.000 1.176 847 A CA 1.378 53.421 52.037 0.010 0.000 0.631 847 A CB -0.814 18.194 19.000 0.013 0.000 0.814 847 A HN 0.400 nan 8.150 nan 0.000 0.446 848 L N -0.088 121.140 121.223 0.007 0.000 2.056 848 L HA 0.014 4.333 4.340 -0.034 0.000 0.207 848 L C 2.351 179.224 176.870 0.005 0.000 1.078 848 L CA 2.295 57.138 54.840 0.006 0.000 0.749 848 L CB -0.992 41.070 42.059 0.005 0.000 0.901 848 L HN 0.284 nan 8.230 nan 0.000 0.433 849 G N -1.768 107.035 108.800 0.005 0.000 2.484 849 G HA2 -0.182 3.758 3.960 -0.034 0.000 0.218 849 G HA3 -0.182 3.758 3.960 -0.034 0.000 0.218 849 G C 1.387 176.289 174.900 0.004 0.000 1.130 849 G CA 0.402 45.504 45.100 0.004 0.000 0.784 849 G HN 0.532 nan 8.290 nan 0.000 0.543 850 Q N -0.624 119.178 119.800 0.005 0.000 2.319 850 Q HA 0.126 4.446 4.340 -0.034 0.000 0.202 850 Q C 0.454 176.456 176.000 0.004 0.000 0.896 850 Q CA -0.304 55.501 55.803 0.004 0.000 0.942 850 Q CB 0.349 29.090 28.738 0.005 0.000 1.083 850 Q HN 0.348 nan 8.270 nan 0.000 0.510 851 N N 2.064 120.767 118.700 0.004 0.000 2.727 851 N HA -0.178 4.542 4.740 -0.034 0.000 0.251 851 N C -1.748 173.765 175.510 0.005 0.000 1.040 851 N CA 0.664 53.717 53.050 0.004 0.000 0.712 851 N CB -0.763 37.726 38.487 0.003 0.000 0.912 851 N HN 0.246 nan 8.380 nan 0.000 0.545 852 D N 0.133 120.536 120.400 0.006 0.000 2.472 852 D HA 0.282 4.901 4.640 -0.034 0.000 0.234 852 D C 0.976 177.281 176.300 0.008 0.000 1.088 852 D CA -0.403 53.601 54.000 0.007 0.000 0.882 852 D CB 1.026 41.830 40.800 0.007 0.000 1.037 852 D HN 0.331 nan 8.370 nan 0.000 0.520 853 Q N 3.205 123.009 119.800 0.007 0.000 2.061 853 Q HA -0.119 4.201 4.340 -0.034 0.000 0.204 853 Q C 1.685 177.691 176.000 0.009 0.000 0.984 853 Q CA 2.211 58.019 55.803 0.007 0.000 0.846 853 Q CB -0.004 28.737 28.738 0.005 0.000 0.902 853 Q HN 0.564 nan 8.270 nan 0.000 0.421 854 A N -0.502 122.322 122.820 0.007 0.000 1.873 854 A HA -0.027 4.272 4.320 -0.034 0.000 0.215 854 A C 1.493 179.084 177.584 0.012 0.000 1.186 854 A CA 1.379 53.420 52.037 0.006 0.000 0.616 854 A CB -0.876 18.125 19.000 0.002 0.000 0.823 854 A HN 0.430 nan 8.150 nan 0.000 0.442 858 S N -1.217 114.519 115.700 0.060 0.000 2.368 858 S HA -0.191 4.259 4.470 -0.034 0.000 0.224 858 S C 1.891 176.559 174.600 0.113 0.000 1.029 858 S CA 1.921 60.169 58.200 0.081 0.000 0.988 858 S CB -1.040 62.187 63.200 0.045 0.000 0.838 858 S HN 0.665 nan 8.310 nan 0.000 0.462 859 T N 1.119 115.720 114.554 0.079 0.000 2.857 859 T HA 0.063 4.393 4.350 -0.034 0.000 0.266 859 T C 1.829 176.577 174.700 0.080 0.000 1.048 859 T CA 0.901 63.044 62.100 0.070 0.000 1.139 859 T CB -0.530 68.365 68.868 0.046 0.000 0.874 859 T HN 0.287 nan 8.240 nan 0.000 0.455 860 I N 1.532 122.154 120.570 0.085 0.000 2.226 860 I HA -0.131 4.018 4.170 -0.034 0.000 0.245 860 I C 2.521 178.722 176.117 0.141 0.000 1.100 860 I CA 1.582 62.934 61.300 0.086 0.000 1.374 860 I CB -1.536 36.502 38.000 0.064 0.000 1.057 860 I HN 0.542 nan 8.210 nan 0.000 0.413 861 H N 1.984 121.104 119.070 0.084 0.000 2.319 861 H HA -0.180 4.356 4.556 -0.034 0.000 0.299 861 H C 2.176 177.559 175.328 0.092 0.000 1.092 861 H CA 1.938 58.049 56.048 0.105 0.000 1.302 861 H CB 0.282 30.084 29.762 0.066 0.000 1.373 861 H HN 0.262 nan 8.280 nan 0.000 0.497 862 K N -0.012 120.424 120.400 0.061 0.000 2.032 862 K HA -0.157 4.143 4.320 -0.034 0.000 0.209 862 K C 2.333 178.927 176.600 -0.011 0.000 1.048 862 K CA 1.339 57.627 56.287 0.002 0.000 0.927 862 K CB -0.150 32.385 32.500 0.058 0.000 0.712 862 K HN 0.124 nan 8.250 nan 0.000 0.441 863 L N 0.624 121.868 121.223 0.035 0.000 2.093 863 L HA -0.173 4.146 4.340 -0.034 0.000 0.208 863 L C 2.181 179.099 176.870 0.079 0.000 1.085 863 L CA 1.812 56.681 54.840 0.048 0.000 0.755 863 L CB -0.616 41.472 42.059 0.049 0.000 0.904 863 L HN 0.291 nan 8.230 nan 0.000 0.435 864 H N -1.274 117.761 119.070 -0.059 0.000 2.353 864 H HA -0.119 4.419 4.556 -0.031 0.000 0.300 864 H C 2.005 177.284 175.328 -0.082 0.000 1.090 864 H CA 0.959 56.966 56.048 -0.068 0.000 1.327 864 H CB -0.007 29.712 29.762 -0.072 0.000 1.383 864 H HN 0.477 nan 8.280 nan 0.000 0.508 865 G N 0.249 108.955 108.800 -0.157 0.000 2.440 865 G HA2 -0.312 3.628 3.960 -0.034 0.000 0.218 865 G HA3 -0.312 3.628 3.960 -0.034 0.000 0.218 865 G C 1.868 176.795 174.900 0.045 0.000 1.154 865 G CA 0.875 45.883 45.100 -0.153 0.000 0.767 865 G HN 0.562 nan 8.290 nan 0.000 0.552 866 A N 1.308 124.157 122.820 0.049 0.000 1.877 866 A HA -0.057 4.243 4.320 -0.034 0.000 0.216 866 A C 2.758 180.416 177.584 0.124 0.000 1.186 866 A CA 2.709 54.806 52.037 0.101 0.000 0.620 866 A CB -0.900 18.136 19.000 0.061 0.000 0.822 866 A HN 0.862 nan 8.150 nan 0.000 0.443 867 S N -0.951 114.800 115.700 0.086 0.000 2.419 867 S HA -0.204 4.246 4.470 -0.034 0.000 0.235 867 S C 1.794 176.398 174.600 0.006 0.000 1.019 867 S CA 1.470 59.709 58.200 0.066 0.000 0.982 867 S CB -1.337 61.916 63.200 0.090 0.000 0.789 867 S HN 0.554 nan 8.310 nan 0.000 0.490 868 C N 0.149 119.406 119.300 -0.071 0.000 2.432 868 C HA 0.153 4.593 4.460 -0.034 0.000 0.282 868 C C 1.471 176.101 174.990 -0.600 0.000 1.388 868 C CA 0.246 59.051 59.018 -0.355 0.000 1.777 868 C CB -1.598 25.817 27.740 -0.542 0.000 1.882 868 C HN 0.745 nan 8.230 nan 0.000 0.520 869 Y N -2.750 117.534 120.300 -0.026 0.000 2.500 869 Y HA 0.219 4.750 4.550 -0.031 0.000 0.246 869 Y C 1.728 177.613 175.900 -0.025 0.000 1.146 869 Y CA -0.127 57.951 58.100 -0.037 0.000 1.230 869 Y CB -0.186 38.251 38.460 -0.039 0.000 1.214 869 Y HN 0.212 nan 8.280 nan 0.000 0.526 870 C N 0.124 119.476 119.300 0.086 0.000 2.881 870 C HA 0.505 4.945 4.460 -0.034 0.000 0.290 870 C C 1.644 176.669 174.990 0.058 0.000 1.362 870 C CA -0.029 59.040 59.018 0.084 0.000 1.757 870 C CB -0.774 27.021 27.740 0.093 0.000 2.265 870 C HN 0.785 nan 8.230 nan 0.000 0.600 871 G N 1.945 110.752 108.800 0.012 0.000 2.366 871 G HA2 -0.170 3.770 3.960 -0.034 0.000 0.299 871 G HA3 -0.170 3.770 3.960 -0.034 0.000 0.299 871 G C -0.005 174.911 174.900 0.027 0.000 1.020 871 G CA 0.761 45.862 45.100 0.003 0.000 1.026 871 G HN 1.252 nan 8.290 nan 0.000 0.512 872 V N -2.925 117.004 119.914 0.024 0.000 2.260 872 V HA 0.506 4.605 4.120 -0.034 0.000 0.263 872 V C -0.883 175.229 176.094 0.031 0.000 1.036 872 V CA -1.601 60.721 62.300 0.036 0.000 0.874 872 V CB 1.503 33.351 31.823 0.042 0.000 1.116 872 V HN 0.071 nan 8.190 nan 0.000 0.454 873 P HA -0.087 nan 4.420 nan 0.000 0.215 873 P C 1.756 179.078 177.300 0.038 0.000 1.157 873 P CA 1.938 65.064 63.100 0.043 0.000 0.868 873 P CB 0.186 31.936 31.700 0.083 0.000 0.788 874 T N -1.263 113.321 114.554 0.050 0.000 2.777 874 T HA -0.103 4.226 4.350 -0.034 0.000 0.266 874 T C 1.758 176.462 174.700 0.006 0.000 1.040 874 T CA 1.855 63.971 62.100 0.026 0.000 1.141 874 T CB -1.242 67.647 68.868 0.035 0.000 0.868 874 T HN 0.172 nan 8.240 nan 0.000 0.444 875 T N 1.940 116.502 114.554 0.014 0.000 2.684 875 T HA -0.188 4.142 4.350 -0.034 0.000 0.267 875 T C 2.034 176.725 174.700 -0.014 0.000 1.036 875 T CA 1.506 63.608 62.100 0.004 0.000 1.148 875 T CB -0.331 68.549 68.868 0.020 0.000 0.863 875 T HN 0.436 nan 8.240 nan 0.000 0.436 876 Q N 0.577 120.377 119.800 -0.000 0.000 2.050 876 Q HA -0.144 4.176 4.340 -0.034 0.000 0.202 876 Q C 2.534 178.490 176.000 -0.073 0.000 0.980 876 Q CA 1.343 57.144 55.803 -0.003 0.000 0.840 876 Q CB -0.071 28.683 28.738 0.026 0.000 0.898 876 Q HN 0.394 nan 8.270 nan 0.000 0.424 877 R N -0.027 120.445 120.500 -0.047 0.000 2.080 877 R HA -0.153 4.167 4.340 -0.034 0.000 0.236 877 R C 2.367 178.612 176.300 -0.091 0.000 1.137 877 R CA 1.533 57.597 56.100 -0.059 0.000 0.943 877 R CB -0.285 29.997 30.300 -0.030 0.000 0.846 877 R HN 0.322 nan 8.270 nan 0.000 0.431 878 L N -0.207 120.971 121.223 -0.076 0.000 2.046 878 L HA -0.253 4.067 4.340 -0.034 0.000 0.208 878 L C 2.779 179.576 176.870 -0.120 0.000 1.077 878 L CA 1.176 55.970 54.840 -0.076 0.000 0.747 878 L CB -0.416 41.615 42.059 -0.046 0.000 0.896 878 L HN 0.392 nan 8.230 nan 0.000 0.432 879 C N -0.880 118.320 119.300 -0.168 0.000 2.413 879 C HA -0.191 4.249 4.460 -0.034 0.000 0.276 879 C C 2.903 177.619 174.990 -0.456 0.000 1.236 879 C CA 0.741 59.605 59.018 -0.256 0.000 1.735 879 C CB -0.787 26.803 27.740 -0.250 0.000 2.031 879 C HN 0.554 nan 8.230 nan 0.000 0.474 880 Q N 1.084 120.501 119.800 -0.639 0.000 2.084 880 Q HA -0.206 4.113 4.340 -0.034 0.000 0.202 880 Q C 2.111 178.000 176.000 -0.184 0.000 0.978 880 Q CA 1.827 57.315 55.803 -0.525 0.000 0.844 880 Q CB -0.472 28.105 28.738 -0.269 0.000 0.898 880 Q HN 0.785 nan 8.270 nan 0.000 0.426 881 E N -0.209 119.909 120.200 -0.136 0.000 2.051 881 E HA -0.162 4.168 4.350 -0.034 0.000 0.192 881 E C 2.237 178.806 176.600 -0.052 0.000 0.991 881 E CA 1.154 57.513 56.400 -0.069 0.000 0.799 881 E CB -0.132 29.535 29.700 -0.055 0.000 0.748 881 E HN 0.424 nan 8.360 nan 0.000 0.449 882 I N 0.926 121.458 120.570 -0.063 0.000 2.142 882 I HA -0.253 3.896 4.170 -0.034 0.000 0.240 882 I C 2.718 178.825 176.117 -0.016 0.000 1.078 882 I CA 1.428 62.707 61.300 -0.035 0.000 1.343 882 I CB -0.359 37.622 38.000 -0.032 0.000 1.046 882 I HN 0.240 nan 8.210 nan 0.000 0.405 883 E N 0.498 120.686 120.200 -0.019 0.000 2.051 883 E HA -0.269 4.061 4.350 -0.034 0.000 0.192 883 E C 2.301 178.929 176.600 0.045 0.000 0.991 883 E CA 1.699 58.124 56.400 0.042 0.000 0.799 883 E CB -0.022 29.747 29.700 0.116 0.000 0.748 883 E HN 0.319 nan 8.360 nan 0.000 0.449 884 S N -0.474 115.244 115.700 0.030 0.000 2.368 884 S HA -0.130 4.320 4.470 -0.034 0.000 0.225 884 S C 1.989 176.600 174.600 0.019 0.000 1.030 884 S CA 1.228 59.448 58.200 0.033 0.000 0.999 884 S CB -0.272 62.944 63.200 0.027 0.000 0.844 884 S HN 0.431 nan 8.310 nan 0.000 0.459 885 A N 1.362 124.186 122.820 0.007 0.000 1.898 885 A HA 0.081 4.380 4.320 -0.034 0.000 0.216 885 A C 2.201 179.790 177.584 0.007 0.000 1.181 885 A CA 1.364 53.403 52.037 0.004 0.000 0.620 885 A CB -0.804 18.195 19.000 -0.003 0.000 0.819 885 A HN 0.566 nan 8.150 nan 0.000 0.442 886 L N -0.752 120.477 121.223 0.011 0.000 2.046 886 L HA -0.212 4.108 4.340 -0.034 0.000 0.208 886 L C 2.551 179.428 176.870 0.012 0.000 1.077 886 L CA 1.803 56.650 54.840 0.012 0.000 0.747 886 L CB -0.394 41.675 42.059 0.017 0.000 0.896 886 L HN 0.323 nan 8.230 nan 0.000 0.432 887 K N -0.294 120.116 120.400 0.017 0.000 2.209 887 K HA -0.122 4.178 4.320 -0.034 0.000 0.204 887 K C 1.726 178.332 176.600 0.010 0.000 1.048 887 K CA 0.947 57.242 56.287 0.014 0.000 0.940 887 K CB -0.020 32.493 32.500 0.022 0.000 0.729 887 K HN 0.167 nan 8.250 nan 0.000 0.451 888 R N 0.486 120.992 120.500 0.010 0.000 2.449 888 R HA -0.014 4.306 4.340 -0.034 0.000 0.262 888 R C 0.388 176.690 176.300 0.005 0.000 1.006 888 R CA 0.684 56.788 56.100 0.007 0.000 1.104 888 R CB 0.225 30.529 30.300 0.007 0.000 1.206 888 R HN 0.226 nan 8.270 nan 0.000 0.538 889 Q N -0.579 119.224 119.800 0.004 0.000 2.481 889 Q HA -0.200 4.120 4.340 -0.034 0.000 0.258 889 Q C 0.252 176.254 176.000 0.003 0.000 0.961 889 Q CA 1.716 57.521 55.803 0.003 0.000 1.121 889 Q CB -2.984 25.755 28.738 0.002 0.000 1.503 889 Q HN 0.492 nan 8.270 nan 0.000 0.544 890 T N 0.894 115.450 114.554 0.003 0.000 2.814 890 T HA 0.547 4.876 4.350 -0.034 0.000 0.297 890 T C -2.029 172.672 174.700 0.002 0.000 0.956 890 T CA -1.146 60.955 62.100 0.002 0.000 1.123 890 T CB 1.032 69.901 68.868 0.000 0.000 0.902 890 T HN 0.468 nan 8.240 nan 0.000 0.528 891 P HA 0.145 nan 4.420 nan 0.000 0.274 891 P C 1.325 178.626 177.300 0.002 0.000 1.231 891 P CA -0.491 62.610 63.100 0.002 0.000 0.790 891 P CB 0.578 32.279 31.700 0.001 0.000 0.951 892 V N 1.537 121.452 119.914 0.003 0.000 2.317 892 V HA -0.344 3.756 4.120 -0.034 0.000 0.251 892 V C 2.927 179.022 176.094 0.001 0.000 1.065 892 V CA 2.937 65.238 62.300 0.003 0.000 1.049 892 V CB -1.932 29.893 31.823 0.004 0.000 0.651 892 V HN 0.730 nan 8.190 nan 0.000 0.450 893 E N -0.289 119.912 120.200 0.001 0.000 2.085 893 E HA -0.380 3.950 4.350 -0.034 0.000 0.194 893 E C 1.846 178.446 176.600 -0.001 0.000 0.994 893 E CA 1.845 58.245 56.400 0.000 0.000 0.801 893 E CB -0.894 28.806 29.700 0.000 0.000 0.743 893 E HN 0.746 nan 8.360 nan 0.000 0.453 894 D N -0.545 119.854 120.400 -0.001 0.000 2.178 894 D HA -0.027 4.593 4.640 -0.034 0.000 0.201 894 D C 1.637 177.935 176.300 -0.003 0.000 0.980 894 D CA 0.717 54.716 54.000 -0.002 0.000 0.842 894 D CB -0.106 40.693 40.800 -0.002 0.000 0.948 894 D HN 0.433 nan 8.370 nan 0.000 0.472 895 L N 0.267 121.489 121.223 -0.003 0.000 2.591 895 L HA 0.094 4.414 4.340 -0.034 0.000 0.228 895 L C 2.092 178.959 176.870 -0.005 0.000 1.133 895 L CA -0.004 54.833 54.840 -0.005 0.000 0.880 895 L CB -0.181 41.875 42.059 -0.004 0.000 1.033 895 L HN 0.055 nan 8.230 nan 0.000 0.450 896 E N 1.731 121.929 120.200 -0.003 0.000 2.114 896 E HA -0.233 4.096 4.350 -0.034 0.000 0.199 896 E C -0.641 175.957 176.600 -0.004 0.000 1.008 896 E CA 1.853 58.252 56.400 -0.003 0.000 0.810 896 E CB -0.728 28.971 29.700 -0.002 0.000 0.739 896 E HN 0.347 nan 8.360 nan 0.000 0.456 897 P HA -0.107 nan 4.420 nan 0.000 0.216 897 P C 0.978 178.273 177.300 -0.008 0.000 1.153 897 P CA 1.364 64.460 63.100 -0.006 0.000 0.848 897 P CB -0.115 31.581 31.700 -0.007 0.000 0.787 898 E N -0.265 119.929 120.200 -0.010 0.000 2.106 898 E HA -0.089 4.241 4.350 -0.034 0.000 0.192 898 E C 2.143 178.736 176.600 -0.012 0.000 0.984 898 E CA 0.810 57.202 56.400 -0.014 0.000 0.806 898 E CB -0.859 28.830 29.700 -0.018 0.000 0.750 898 E HN 0.258 nan 8.360 nan 0.000 0.458 899 I N 0.263 120.828 120.570 -0.008 0.000 2.252 899 I HA -0.247 3.903 4.170 -0.034 0.000 0.245 899 I C 1.995 178.110 176.117 -0.003 0.000 1.102 899 I CA 0.877 62.173 61.300 -0.005 0.000 1.385 899 I CB -0.134 37.864 38.000 -0.002 0.000 1.064 899 I HN 0.098 nan 8.210 nan 0.000 0.414 900 L N 0.191 121.412 121.223 -0.003 0.000 2.093 900 L HA -0.194 4.125 4.340 -0.034 0.000 0.208 900 L C 2.512 179.380 176.870 -0.003 0.000 1.085 900 L CA 1.366 56.205 54.840 -0.002 0.000 0.755 900 L CB -0.605 41.453 42.059 -0.002 0.000 0.904 900 L HN 0.254 nan 8.230 nan 0.000 0.435 901 E N -0.008 120.189 120.200 -0.005 0.000 2.085 901 E HA -0.279 4.051 4.350 -0.034 0.000 0.194 901 E C 2.106 178.703 176.600 -0.005 0.000 0.994 901 E CA 1.283 57.679 56.400 -0.006 0.000 0.801 901 E CB -0.221 29.473 29.700 -0.010 0.000 0.743 901 E HN 0.260 nan 8.360 nan 0.000 0.453 902 L N 1.173 122.392 121.223 -0.007 0.000 2.017 902 L HA -0.177 4.143 4.340 -0.034 0.000 0.208 902 L C 2.122 178.993 176.870 0.001 0.000 1.073 902 L CA 1.583 56.419 54.840 -0.005 0.000 0.745 902 L CB -0.510 41.543 42.059 -0.009 0.000 0.894 902 L HN 0.105 nan 8.230 nan 0.000 0.432 903 L N -0.610 120.614 121.223 0.002 0.000 2.079 903 L HA -0.229 4.091 4.340 -0.034 0.000 0.210 903 L C 2.312 179.185 176.870 0.005 0.000 1.081 903 L CA 1.335 56.177 54.840 0.004 0.000 0.752 903 L CB -0.880 41.181 42.059 0.004 0.000 0.896 903 L HN 0.307 nan 8.230 nan 0.000 0.433 904 D N -0.174 120.229 120.400 0.004 0.000 2.104 904 D HA -0.227 4.392 4.640 -0.034 0.000 0.194 904 D C 2.082 178.387 176.300 0.007 0.000 0.994 904 D CA 1.273 55.276 54.000 0.005 0.000 0.830 904 D CB -0.028 40.773 40.800 0.003 0.000 0.959 904 D HN 0.231 nan 8.370 nan 0.000 0.452 905 E N 0.501 120.705 120.200 0.007 0.000 2.110 905 E HA -0.087 4.243 4.350 -0.034 0.000 0.193 905 E C 2.196 178.805 176.600 0.015 0.000 0.988 905 E CA 0.610 57.017 56.400 0.012 0.000 0.804 905 E CB -0.329 29.377 29.700 0.010 0.000 0.745 905 E HN 0.263 nan 8.360 nan 0.000 0.458 906 L N -0.157 121.074 121.223 0.013 0.000 2.141 906 L HA -0.123 4.196 4.340 -0.034 0.000 0.209 906 L C 2.286 179.165 176.870 0.014 0.000 1.094 906 L CA 1.532 56.381 54.840 0.015 0.000 0.763 906 L CB -0.549 41.518 42.059 0.014 0.000 0.908 906 L HN 0.184 nan 8.230 nan 0.000 0.437 907 T N -0.449 114.112 114.554 0.012 0.000 2.788 907 T HA -0.170 4.160 4.350 -0.034 0.000 0.268 907 T C 1.869 176.576 174.700 0.011 0.000 1.044 907 T CA 1.147 63.253 62.100 0.010 0.000 1.139 907 T CB -0.069 68.804 68.868 0.008 0.000 0.867 907 T HN 0.323 nan 8.240 nan 0.000 0.454 908 K N 0.667 121.075 120.400 0.014 0.000 2.057 908 K HA -0.015 4.285 4.320 -0.034 0.000 0.207 908 K C 2.358 178.969 176.600 0.019 0.000 1.049 908 K CA 0.884 57.181 56.287 0.016 0.000 0.931 908 K CB -0.474 32.038 32.500 0.020 0.000 0.714 908 K HN 0.149 nan 8.250 nan 0.000 0.440 909 V N 1.996 121.923 119.914 0.021 0.000 2.295 909 V HA -0.249 3.851 4.120 -0.034 0.000 0.246 909 V C 2.011 178.117 176.094 0.020 0.000 1.049 909 V CA 1.806 64.121 62.300 0.025 0.000 1.024 909 V CB -0.457 31.383 31.823 0.028 0.000 0.648 909 V HN 0.330 nan 8.190 nan 0.000 0.447 910 E N -0.081 120.128 120.200 0.016 0.000 2.085 910 E HA -0.242 4.088 4.350 -0.034 0.000 0.194 910 E C 2.415 179.018 176.600 0.006 0.000 0.994 910 E CA 1.693 58.099 56.400 0.012 0.000 0.801 910 E CB -0.295 29.411 29.700 0.010 0.000 0.743 910 E HN 0.537 nan 8.360 nan 0.000 0.453 911 S N -0.068 115.635 115.700 0.006 0.000 2.383 911 S HA -0.110 4.340 4.470 -0.034 0.000 0.227 911 S C 2.007 176.605 174.600 -0.002 0.000 1.026 911 S CA 1.061 59.261 58.200 0.001 0.000 0.981 911 S CB -0.093 63.108 63.200 0.002 0.000 0.818 911 S HN 0.324 nan 8.310 nan 0.000 0.472 912 A N 0.819 123.642 122.820 0.004 0.000 1.872 912 A HA 0.069 4.369 4.320 -0.034 0.000 0.214 912 A C 2.333 179.915 177.584 -0.004 0.000 1.187 912 A CA 1.569 53.608 52.037 0.004 0.000 0.614 912 A CB -1.034 17.976 19.000 0.018 0.000 0.826 912 A HN 0.436 nan 8.150 nan 0.000 0.442 913 V N 0.284 120.201 119.914 0.005 0.000 2.343 913 V HA -0.292 3.808 4.120 -0.034 0.000 0.247 913 V C 2.456 178.533 176.094 -0.028 0.000 1.051 913 V CA 2.396 64.696 62.300 -0.000 0.000 1.036 913 V CB -0.710 31.124 31.823 0.019 0.000 0.654 913 V HN 0.536 nan 8.190 nan 0.000 0.451 914 K N -0.329 120.059 120.400 -0.021 0.000 2.103 914 K HA -0.288 4.012 4.320 -0.034 0.000 0.207 914 K C 2.303 178.875 176.600 -0.046 0.000 1.048 914 K CA 2.008 58.278 56.287 -0.030 0.000 0.930 914 K CB -0.178 32.311 32.500 -0.019 0.000 0.716 914 K HN 0.580 nan 8.250 nan 0.000 0.444 915 Q N 0.643 120.415 119.800 -0.046 0.000 2.079 915 Q HA -0.126 4.193 4.340 -0.034 0.000 0.200 915 Q C 1.932 177.874 176.000 -0.098 0.000 0.974 915 Q CA 1.262 57.030 55.803 -0.058 0.000 0.840 915 Q CB 0.151 28.863 28.738 -0.042 0.000 0.898 915 Q HN 0.069 nan 8.270 nan 0.000 0.430 916 V N 1.206 121.046 119.914 -0.122 0.000 2.343 916 V HA -0.272 3.828 4.120 -0.034 0.000 0.247 916 V C 2.337 178.270 176.094 -0.269 0.000 1.051 916 V CA 1.553 63.716 62.300 -0.229 0.000 1.036 916 V CB -0.489 31.187 31.823 -0.245 0.000 0.654 916 V HN 0.408 nan 8.190 nan 0.000 0.451 917 L N -0.538 120.578 121.223 -0.180 0.000 2.093 917 L HA -0.138 4.182 4.340 -0.034 0.000 0.208 917 L C 2.637 179.432 176.870 -0.125 0.000 1.085 917 L CA 1.469 56.218 54.840 -0.151 0.000 0.755 917 L CB -0.625 41.382 42.059 -0.087 0.000 0.904 917 L HN 0.288 nan 8.230 nan 0.000 0.435 918 S N -0.426 115.213 115.700 -0.102 0.000 2.359 918 S HA -0.297 4.153 4.470 -0.034 0.000 0.224 918 S C 2.418 176.961 174.600 -0.095 0.000 1.035 918 S CA 1.763 59.914 58.200 -0.081 0.000 1.018 918 S CB -0.488 62.675 63.200 -0.062 0.000 0.876 918 S HN 0.594 nan 8.310 nan 0.000 0.448 919 Q N 0.505 120.231 119.800 -0.123 0.000 2.170 919 Q HA 0.077 4.397 4.340 -0.034 0.000 0.203 919 Q C 1.996 177.910 176.000 -0.143 0.000 0.976 919 Q CA 1.641 57.367 55.803 -0.128 0.000 0.858 919 Q CB -0.799 27.849 28.738 -0.151 0.000 0.907 919 Q HN 0.675 nan 8.270 nan 0.000 0.433 920 L N -0.449 120.658 121.223 -0.193 0.000 2.547 920 L HA 0.187 4.506 4.340 -0.034 0.000 0.218 920 L C 1.835 178.635 176.870 -0.117 0.000 1.048 920 L CA 0.568 55.296 54.840 -0.188 0.000 0.859 920 L CB 0.375 42.226 42.059 -0.346 0.000 1.128 920 L HN 0.413 nan 8.230 nan 0.000 0.483 921 S N 0.000 115.633 115.700 -0.111 0.000 2.498 921 S HA 0.000 4.450 4.470 -0.034 0.000 0.327 921 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 921 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 921 S HN 0.000 nan 8.310 nan 0.000 0.517