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 1m1a_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 814 A HA 0.000 nan 4.320 nan 0.000 0.244 814 A C 0.000 177.584 177.584 -0.001 0.000 1.274 814 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 814 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 815 K N 2.065 122.464 120.400 -0.001 0.000 2.601 815 K HA 0.491 4.812 4.320 0.001 0.000 0.249 815 K C -0.042 176.558 176.600 0.000 0.000 0.966 815 K CA -0.296 55.991 56.287 -0.000 0.000 0.827 815 K CB 1.913 34.412 32.500 -0.000 0.000 1.178 815 K HN 0.986 nan 8.250 nan 0.000 0.437 816 T N 0.006 114.562 114.554 0.003 0.000 2.934 816 T HA 0.029 4.380 4.350 0.001 0.000 0.306 816 T C 1.118 175.821 174.700 0.005 0.000 1.042 816 T CA -0.131 61.972 62.100 0.004 0.000 1.145 816 T CB 1.075 69.948 68.868 0.008 0.000 0.982 816 T HN 0.694 nan 8.240 nan 0.000 0.544 817 R N 1.785 122.286 120.500 0.003 0.000 2.241 817 R HA -0.064 4.276 4.340 0.001 0.000 0.224 817 R C 2.086 178.395 176.300 0.015 0.000 1.101 817 R CA 1.212 57.313 56.100 0.001 0.000 0.995 817 R CB -0.340 29.951 30.300 -0.013 0.000 0.870 817 R HN 0.740 nan 8.270 nan 0.000 0.463 818 S N -0.639 115.075 115.700 0.024 0.000 2.406 818 S HA -0.083 4.388 4.470 0.001 0.000 0.224 818 S C 1.787 176.406 174.600 0.031 0.000 1.030 818 S CA 0.972 59.196 58.200 0.039 0.000 0.958 818 S CB 0.242 63.473 63.200 0.051 0.000 0.811 818 S HN 0.568 nan 8.310 nan 0.000 0.489 819 S N 3.098 118.811 115.700 0.021 0.000 2.402 819 S HA -0.114 4.356 4.470 0.001 0.000 0.229 819 S C 1.844 176.451 174.600 0.012 0.000 1.021 819 S CA 0.513 58.723 58.200 0.017 0.000 0.974 819 S CB -0.458 62.750 63.200 0.012 0.000 0.800 819 S HN 0.607 nan 8.310 nan 0.000 0.484 820 R N 1.425 121.930 120.500 0.009 0.000 2.276 820 R HA 0.328 4.669 4.340 0.001 0.000 0.203 820 R C 1.769 178.072 176.300 0.004 0.000 1.017 820 R CA 0.910 57.013 56.100 0.004 0.000 1.010 820 R CB -0.658 29.642 30.300 0.001 0.000 0.900 820 R HN 0.488 nan 8.270 nan 0.000 0.469 821 A N 1.320 124.145 122.820 0.009 0.000 2.238 821 A HA 0.314 4.635 4.320 0.001 0.000 0.210 821 A C 1.231 178.818 177.584 0.005 0.000 1.179 821 A CA 0.339 52.380 52.037 0.006 0.000 0.827 821 A CB -0.153 18.857 19.000 0.017 0.000 0.856 821 A HN 0.476 nan 8.150 nan 0.000 0.488 822 G N -0.175 108.632 108.800 0.011 0.000 2.359 822 G HA2 -0.189 3.772 3.960 0.001 0.000 0.298 822 G HA3 -0.189 3.772 3.960 0.001 0.000 0.298 822 G C -0.259 174.655 174.900 0.024 0.000 1.030 822 G CA 0.757 45.864 45.100 0.013 0.000 1.149 822 G HN 0.518 nan 8.290 nan 0.000 0.512 823 L N -1.056 120.193 121.223 0.043 0.000 2.350 823 L HA 0.498 4.839 4.340 0.001 0.000 0.260 823 L C 0.969 177.900 176.870 0.101 0.000 1.015 823 L CA -1.296 53.589 54.840 0.074 0.000 0.821 823 L CB 1.710 43.820 42.059 0.085 0.000 1.370 823 L HN 0.084 nan 8.230 nan 0.000 0.416 824 Q N 0.465 120.362 119.800 0.161 0.000 2.304 824 Q HA 0.209 4.549 4.340 0.001 0.000 0.204 824 Q C -0.008 176.106 176.000 0.190 0.000 0.936 824 Q CA 0.598 56.497 55.803 0.161 0.000 0.878 824 Q CB 0.244 29.098 28.738 0.192 0.000 0.983 824 Q HN 0.329 nan 8.270 nan 0.000 0.516 825 F N 3.840 123.803 119.950 0.023 0.000 2.563 825 F HA 0.065 4.592 4.527 0.000 0.000 0.363 825 F C -1.593 174.225 175.800 0.029 0.000 1.123 825 F CA -2.042 55.974 58.000 0.027 0.000 1.307 825 F CB 0.008 39.028 39.000 0.033 0.000 1.115 825 F HN -0.044 nan 8.300 nan 0.000 0.592 826 P HA 0.052 nan 4.420 nan 0.000 0.273 826 P C 0.545 177.902 177.300 0.095 0.000 1.319 826 P CA 0.151 63.280 63.100 0.047 0.000 0.885 826 P CB 0.772 32.465 31.700 -0.011 0.000 1.015 827 V N 4.144 124.116 119.914 0.096 0.000 2.407 827 V HA -0.160 3.960 4.120 0.001 0.000 0.248 827 V C 2.724 178.885 176.094 0.112 0.000 1.055 827 V CA 2.580 64.943 62.300 0.106 0.000 1.049 827 V CB -1.481 30.389 31.823 0.077 0.000 0.662 827 V HN 0.567 nan 8.190 nan 0.000 0.455 828 G N -0.042 108.805 108.800 0.078 0.000 2.433 828 G HA2 -0.311 3.650 3.960 0.001 0.000 0.216 828 G HA3 -0.311 3.650 3.960 0.001 0.000 0.216 828 G C 1.666 176.643 174.900 0.129 0.000 1.186 828 G CA 1.008 46.161 45.100 0.089 0.000 0.779 828 G HN 0.429 nan 8.290 nan 0.000 0.543 829 R N -0.181 120.371 120.500 0.087 0.000 2.094 829 R HA -0.099 4.242 4.340 0.001 0.000 0.239 829 R C 2.649 179.007 176.300 0.097 0.000 1.137 829 R CA 1.853 57.998 56.100 0.075 0.000 0.943 829 R CB -0.675 29.650 30.300 0.042 0.000 0.850 829 R HN 0.218 nan 8.270 nan 0.000 0.433 830 V N 0.022 120.006 119.914 0.117 0.000 2.490 830 V HA -0.242 3.878 4.120 0.001 0.000 0.250 830 V C 2.088 178.254 176.094 0.120 0.000 1.061 830 V CA 2.245 64.617 62.300 0.121 0.000 1.064 830 V CB -0.697 31.212 31.823 0.143 0.000 0.670 830 V HN 0.507 nan 8.190 nan 0.000 0.461 831 H N 0.477 119.584 119.070 0.062 0.000 2.357 831 H HA -0.118 4.440 4.556 0.003 0.000 0.301 831 H C 2.482 177.846 175.328 0.060 0.000 1.082 831 H CA 2.081 58.163 56.048 0.058 0.000 1.342 831 H CB -0.026 29.765 29.762 0.048 0.000 1.389 831 H HN 0.282 nan 8.280 nan 0.000 0.511 832 R N 0.210 120.761 120.500 0.086 0.000 2.075 832 R HA -0.068 4.273 4.340 0.001 0.000 0.232 832 R C 2.051 178.359 176.300 0.014 0.000 1.126 832 R CA 1.387 57.509 56.100 0.036 0.000 0.963 832 R CB -0.252 30.091 30.300 0.072 0.000 0.858 832 R HN 0.392 nan 8.270 nan 0.000 0.435 833 L N 0.901 122.152 121.223 0.047 0.000 2.131 833 L HA -0.180 4.161 4.340 0.001 0.000 0.210 833 L C 2.427 179.375 176.870 0.130 0.000 1.092 833 L CA 0.996 55.883 54.840 0.079 0.000 0.759 833 L CB -0.340 41.775 42.059 0.092 0.000 0.903 833 L HN 0.277 nan 8.230 nan 0.000 0.435 834 L N -0.855 120.416 121.223 0.079 0.000 2.093 834 L HA -0.187 4.154 4.340 0.001 0.000 0.208 834 L C 2.786 179.735 176.870 0.131 0.000 1.085 834 L CA 0.957 55.892 54.840 0.158 0.000 0.755 834 L CB -0.283 41.772 42.059 -0.006 0.000 0.904 834 L HN 0.164 nan 8.230 nan 0.000 0.435 835 R N 0.375 120.859 120.500 -0.027 0.000 2.061 835 R HA -0.153 4.187 4.340 0.001 0.000 0.230 835 R C 2.247 178.523 176.300 -0.041 0.000 1.140 835 R CA 1.277 57.348 56.100 -0.048 0.000 0.940 835 R CB -0.324 29.935 30.300 -0.069 0.000 0.839 835 R HN 0.116 nan 8.270 nan 0.000 0.429 836 K N -0.219 120.165 120.400 -0.026 0.000 2.442 836 K HA -0.087 4.234 4.320 0.001 0.000 0.199 836 K C 1.225 177.767 176.600 -0.098 0.000 1.044 836 K CA 1.563 57.826 56.287 -0.040 0.000 0.941 836 K CB -0.088 32.406 32.500 -0.009 0.000 0.759 836 K HN 0.339 nan 8.250 nan 0.000 0.472 837 G N 0.304 109.007 108.800 -0.161 0.000 3.088 837 G HA2 -0.053 3.907 3.960 0.001 0.000 0.217 837 G HA3 -0.053 3.907 3.960 0.001 0.000 0.217 837 G C -0.421 174.043 174.900 -0.726 0.000 1.159 837 G CA -0.166 44.641 45.100 -0.489 0.000 0.760 837 G HN 0.500 nan 8.290 nan 0.000 0.550 838 N N -0.958 117.510 118.700 -0.387 0.000 2.696 838 N HA -0.218 4.522 4.740 0.001 0.000 0.256 838 N C 0.131 175.446 175.510 -0.326 0.000 1.031 838 N CA 0.442 53.329 53.050 -0.273 0.000 0.730 838 N CB -1.235 37.125 38.487 -0.212 0.000 0.894 838 N HN 0.462 nan 8.380 nan 0.000 0.544 839 Y N -0.842 119.443 120.300 -0.026 0.000 2.476 839 Y HA 0.485 5.035 4.550 -0.000 0.000 0.283 839 Y C 1.397 177.283 175.900 -0.023 0.000 1.109 839 Y CA 0.818 58.904 58.100 -0.024 0.000 1.246 839 Y CB 0.559 39.002 38.460 -0.028 0.000 1.068 839 Y HN 0.445 nan 8.280 nan 0.000 0.552 840 A N -0.999 121.879 122.820 0.097 0.000 2.601 840 A HA 0.469 4.790 4.320 0.001 0.000 0.291 840 A C 0.387 177.983 177.584 0.021 0.000 1.075 840 A CA -0.476 51.591 52.037 0.049 0.000 0.671 840 A CB 0.655 19.686 19.000 0.053 0.000 1.277 840 A HN -0.048 nan 8.150 nan 0.000 0.417 841 E N 0.116 120.323 120.200 0.012 0.000 2.085 841 E HA -0.091 4.260 4.350 0.001 0.000 0.194 841 E C 0.609 177.214 176.600 0.010 0.000 0.994 841 E CA 1.821 58.224 56.400 0.006 0.000 0.801 841 E CB 0.005 29.709 29.700 0.007 0.000 0.743 841 E HN 0.533 nan 8.360 nan 0.000 0.453 842 R N -1.659 118.851 120.500 0.017 0.000 2.837 842 R HA 0.600 4.941 4.340 0.001 0.000 0.271 842 R C -1.563 174.752 176.300 0.025 0.000 0.993 842 R CA -0.840 55.274 56.100 0.022 0.000 0.931 842 R CB 2.659 32.975 30.300 0.027 0.000 1.206 842 R HN -0.178 nan 8.270 nan 0.000 0.474 843 V N 1.713 121.646 119.914 0.032 0.000 2.409 843 V HA 0.416 4.537 4.120 0.001 0.000 0.290 843 V C 0.414 176.575 176.094 0.112 0.000 1.017 843 V CA -0.895 61.426 62.300 0.036 0.000 0.841 843 V CB 1.586 33.371 31.823 -0.063 0.000 1.003 843 V HN 0.950 nan 8.190 nan 0.000 0.426 844 G N 3.066 111.918 108.800 0.086 0.000 2.559 844 G HA2 0.333 4.293 3.960 0.001 0.000 0.235 844 G HA3 0.333 4.293 3.960 0.001 0.000 0.235 844 G C 1.150 176.132 174.900 0.138 0.000 1.266 844 G CA 0.268 45.423 45.100 0.092 0.000 0.847 844 G HN 1.069 nan 8.290 nan 0.000 0.583 845 A N 1.371 124.250 122.820 0.097 0.000 2.024 845 A HA 0.037 4.358 4.320 0.001 0.000 0.220 845 A C 2.537 180.164 177.584 0.071 0.000 1.164 845 A CA 2.215 54.288 52.037 0.060 0.000 0.643 845 A CB -0.554 18.450 19.000 0.006 0.000 0.806 845 A HN 1.025 nan 8.150 nan 0.000 0.451 846 G N -0.835 108.012 108.800 0.079 0.000 2.430 846 G HA2 0.134 4.095 3.960 0.001 0.000 0.216 846 G HA3 0.134 4.095 3.960 0.001 0.000 0.216 846 G C 1.694 176.671 174.900 0.128 0.000 1.146 846 G CA 1.095 46.252 45.100 0.095 0.000 0.793 846 G HN 0.721 nan 8.290 nan 0.000 0.537 847 A N 2.076 124.959 122.820 0.105 0.000 1.884 847 A HA -0.080 4.240 4.320 0.001 0.000 0.219 847 A C 1.018 178.676 177.584 0.123 0.000 1.197 847 A CA 2.251 54.336 52.037 0.080 0.000 0.637 847 A CB -1.306 17.718 19.000 0.041 0.000 0.827 847 A HN 0.428 nan 8.150 nan 0.000 0.450 848 P HA -0.045 nan 4.420 nan 0.000 0.221 848 P C 1.601 178.995 177.300 0.158 0.000 1.150 848 P CA 1.188 64.394 63.100 0.177 0.000 0.800 848 P CB -0.155 31.717 31.700 0.287 0.000 0.787 849 V N -0.620 119.381 119.914 0.146 0.000 2.307 849 V HA -0.248 3.873 4.120 0.001 0.000 0.245 849 V C 2.600 178.778 176.094 0.139 0.000 1.045 849 V CA 1.751 64.120 62.300 0.116 0.000 1.024 849 V CB -1.421 30.451 31.823 0.083 0.000 0.651 849 V HN -0.032 nan 8.190 nan 0.000 0.449 850 Y N 0.166 120.479 120.300 0.023 0.000 2.114 850 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 850 Y C 2.248 178.148 175.900 -0.000 0.000 1.143 850 Y CA 1.893 59.996 58.100 0.004 0.000 1.135 850 Y CB -0.519 37.940 38.460 -0.001 0.000 0.980 850 Y HN 0.202 nan 8.280 nan 0.000 0.499 851 L N 0.466 121.857 121.223 0.280 0.000 2.042 851 L HA -0.124 4.216 4.340 0.001 0.000 0.210 851 L C 2.359 179.298 176.870 0.114 0.000 1.076 851 L CA 2.231 57.167 54.840 0.160 0.000 0.749 851 L CB -1.279 40.821 42.059 0.068 0.000 0.893 851 L HN 0.233 nan 8.230 nan 0.000 0.432 852 A N -0.788 122.107 122.820 0.125 0.000 2.019 852 A HA -0.028 4.293 4.320 0.001 0.000 0.219 852 A C 2.407 180.002 177.584 0.018 0.000 1.164 852 A CA 1.536 53.651 52.037 0.129 0.000 0.644 852 A CB -0.956 18.158 19.000 0.191 0.000 0.805 852 A HN 0.573 nan 8.150 nan 0.000 0.449 853 A N -0.622 122.206 122.820 0.013 0.000 1.929 853 A HA 0.094 4.415 4.320 0.001 0.000 0.216 853 A C 2.181 179.728 177.584 -0.062 0.000 1.176 853 A CA 1.512 53.517 52.037 -0.053 0.000 0.628 853 A CB -0.722 18.215 19.000 -0.105 0.000 0.816 853 A HN 0.327 nan 8.150 nan 0.000 0.444 854 V N 0.355 120.269 119.914 0.000 0.000 2.307 854 V HA -0.251 3.870 4.120 0.001 0.000 0.245 854 V C 2.575 178.643 176.094 -0.042 0.000 1.045 854 V CA 1.915 64.245 62.300 0.051 0.000 1.024 854 V CB -0.830 31.067 31.823 0.124 0.000 0.651 854 V HN 0.562 nan 8.190 nan 0.000 0.449 855 L N -0.103 121.032 121.223 -0.147 0.000 2.012 855 L HA -0.246 4.095 4.340 0.001 0.000 0.210 855 L C 2.629 179.070 176.870 -0.716 0.000 1.073 855 L CA 2.273 56.927 54.840 -0.310 0.000 0.748 855 L CB -0.696 41.245 42.059 -0.197 0.000 0.891 855 L HN 0.437 nan 8.230 nan 0.000 0.431 856 E N -0.375 119.173 120.200 -1.087 0.000 2.085 856 E HA -0.307 4.043 4.350 0.001 0.000 0.194 856 E C 2.194 178.567 176.600 -0.380 0.000 0.994 856 E CA 1.646 57.395 56.400 -1.085 0.000 0.801 856 E CB -0.243 29.129 29.700 -0.547 0.000 0.743 856 E HN 0.417 nan 8.360 nan 0.000 0.453 857 Y N 1.246 121.368 120.300 -0.296 0.000 2.049 857 Y HA -0.248 4.302 4.550 0.000 0.000 0.277 857 Y C 2.009 177.829 175.900 -0.134 0.000 1.143 857 Y CA 2.077 60.077 58.100 -0.165 0.000 1.115 857 Y CB -0.700 37.684 38.460 -0.126 0.000 0.975 857 Y HN 0.038 nan 8.280 nan 0.000 0.487 858 L N -0.058 120.901 121.223 -0.441 0.000 2.081 858 L HA -0.259 4.081 4.340 0.001 0.000 0.212 858 L C 2.728 179.412 176.870 -0.309 0.000 1.080 858 L CA 2.134 56.714 54.840 -0.432 0.000 0.754 858 L CB -1.119 40.836 42.059 -0.174 0.000 0.893 858 L HN 0.491 nan 8.230 nan 0.000 0.433 859 T N -1.778 112.630 114.554 -0.243 0.000 2.904 859 T HA -0.073 4.277 4.350 0.001 0.000 0.267 859 T C 1.890 176.526 174.700 -0.108 0.000 1.059 859 T CA 0.989 63.020 62.100 -0.114 0.000 1.137 859 T CB -0.066 68.820 68.868 0.031 0.000 0.879 859 T HN 0.318 nan 8.240 nan 0.000 0.467 860 A N 1.156 123.879 122.820 -0.163 0.000 1.930 860 A HA 0.023 4.344 4.320 0.001 0.000 0.217 860 A C 2.251 179.740 177.584 -0.157 0.000 1.175 860 A CA 1.920 53.889 52.037 -0.114 0.000 0.627 860 A CB -0.868 18.082 19.000 -0.084 0.000 0.815 860 A HN 0.597 nan 8.150 nan 0.000 0.443 861 E N 0.154 120.172 120.200 -0.304 0.000 2.051 861 E HA -0.159 4.191 4.350 0.001 0.000 0.192 861 E C 1.717 178.223 176.600 -0.156 0.000 0.991 861 E CA 1.547 57.775 56.400 -0.286 0.000 0.799 861 E CB -0.336 29.066 29.700 -0.496 0.000 0.748 861 E HN 0.606 nan 8.360 nan 0.000 0.449 862 I N -0.461 120.026 120.570 -0.137 0.000 2.500 862 I HA -0.118 4.053 4.170 0.001 0.000 0.252 862 I C 1.787 177.879 176.117 -0.041 0.000 1.142 862 I CA 0.538 61.795 61.300 -0.072 0.000 1.451 862 I CB 0.106 38.073 38.000 -0.055 0.000 1.093 862 I HN 0.150 nan 8.210 nan 0.000 0.430 863 L N 0.616 121.815 121.223 -0.040 0.000 2.141 863 L HA -0.197 4.144 4.340 0.001 0.000 0.209 863 L C 2.453 179.310 176.870 -0.022 0.000 1.094 863 L CA 1.228 56.059 54.840 -0.015 0.000 0.763 863 L CB -0.560 41.498 42.059 -0.002 0.000 0.908 863 L HN 0.299 nan 8.230 nan 0.000 0.437 864 E N 1.000 121.179 120.200 -0.035 0.000 2.017 864 E HA -0.212 4.138 4.350 0.001 0.000 0.193 864 E C 2.177 178.760 176.600 -0.028 0.000 0.997 864 E CA 1.534 57.915 56.400 -0.031 0.000 0.804 864 E CB -0.350 29.328 29.700 -0.036 0.000 0.757 864 E HN 0.328 nan 8.360 nan 0.000 0.448 865 L N 0.085 121.290 121.223 -0.030 0.000 2.042 865 L HA -0.189 4.152 4.340 0.001 0.000 0.210 865 L C 2.576 179.436 176.870 -0.015 0.000 1.076 865 L CA 1.270 56.097 54.840 -0.021 0.000 0.749 865 L CB -0.645 41.402 42.059 -0.020 0.000 0.893 865 L HN 0.269 nan 8.230 nan 0.000 0.432 866 A N 0.295 123.111 122.820 -0.008 0.000 1.855 866 A HA -0.108 4.212 4.320 0.001 0.000 0.215 866 A C 2.437 179.999 177.584 -0.037 0.000 1.191 866 A CA 1.646 53.689 52.037 0.011 0.000 0.613 866 A CB -1.372 17.650 19.000 0.037 0.000 0.829 866 A HN 0.424 nan 8.150 nan 0.000 0.442 867 G N 0.229 109.004 108.800 -0.041 0.000 2.469 867 G HA2 -0.329 3.631 3.960 0.001 0.000 0.219 867 G HA3 -0.329 3.631 3.960 0.001 0.000 0.219 867 G C 1.387 176.231 174.900 -0.093 0.000 1.150 867 G CA 1.280 46.339 45.100 -0.069 0.000 0.763 867 G HN 0.542 nan 8.290 nan 0.000 0.561 868 N N 1.399 120.060 118.700 -0.064 0.000 2.084 868 N HA -0.083 4.658 4.740 0.001 0.000 0.190 868 N C 2.502 177.961 175.510 -0.084 0.000 1.030 868 N CA 1.432 54.445 53.050 -0.060 0.000 0.849 868 N CB -0.756 37.710 38.487 -0.035 0.000 1.012 868 N HN 0.320 nan 8.380 nan 0.000 0.423 869 A N 0.943 123.715 122.820 -0.081 0.000 1.940 869 A HA 0.008 4.329 4.320 0.001 0.000 0.219 869 A C 2.359 179.799 177.584 -0.241 0.000 1.176 869 A CA 1.950 53.940 52.037 -0.078 0.000 0.631 869 A CB -0.778 18.231 19.000 0.015 0.000 0.814 869 A HN 0.339 nan 8.150 nan 0.000 0.446 870 A N 0.022 122.559 122.820 -0.473 0.000 1.873 870 A HA -0.145 4.176 4.320 0.001 0.000 0.215 870 A C 2.186 179.575 177.584 -0.326 0.000 1.186 870 A CA 1.936 53.494 52.037 -0.799 0.000 0.616 870 A CB -0.487 18.128 19.000 -0.642 0.000 0.823 870 A HN 0.534 nan 8.150 nan 0.000 0.442 871 R N 0.163 120.548 120.500 -0.191 0.000 2.127 871 R HA -0.164 4.176 4.340 0.001 0.000 0.238 871 R C 1.127 177.382 176.300 -0.074 0.000 1.134 871 R CA 2.004 58.042 56.100 -0.103 0.000 0.975 871 R CB -0.412 29.845 30.300 -0.073 0.000 0.865 871 R HN 0.488 nan 8.270 nan 0.000 0.447 872 D N -0.160 120.195 120.400 -0.074 0.000 2.178 872 D HA -0.104 4.536 4.640 0.001 0.000 0.202 872 D C 0.764 177.052 176.300 -0.020 0.000 0.974 872 D CA 0.916 54.894 54.000 -0.037 0.000 0.841 872 D CB -0.279 40.507 40.800 -0.023 0.000 0.953 872 D HN 0.290 nan 8.370 nan 0.000 0.478 873 N N 0.769 119.454 118.700 -0.025 0.000 2.370 873 N HA -0.002 4.738 4.740 0.001 0.000 0.198 873 N C -0.297 175.220 175.510 0.012 0.000 1.156 873 N CA 0.102 53.166 53.050 0.023 0.000 0.839 873 N CB 0.363 38.914 38.487 0.107 0.000 0.989 873 N HN 0.186 nan 8.380 nan 0.000 0.468 874 K N 0.180 120.570 120.400 -0.017 0.000 3.096 874 K HA -0.164 4.157 4.320 0.001 0.000 0.266 874 K C -0.584 176.013 176.600 -0.005 0.000 1.043 874 K CA 0.815 57.094 56.287 -0.012 0.000 0.758 874 K CB -0.789 31.710 32.500 -0.001 0.000 1.260 874 K HN 0.085 nan 8.250 nan 0.000 0.481 875 K N -0.468 119.918 120.400 -0.023 0.000 2.267 875 K HA 0.293 4.614 4.320 0.001 0.000 0.246 875 K C 0.926 177.509 176.600 -0.029 0.000 0.954 875 K CA -0.652 55.638 56.287 0.004 0.000 0.824 875 K CB 1.805 34.352 32.500 0.079 0.000 1.167 875 K HN -0.083 nan 8.250 nan 0.000 0.431 876 T N 0.806 115.360 114.554 -0.000 0.000 3.039 876 T HA 0.007 4.358 4.350 0.001 0.000 0.250 876 T C 0.482 175.184 174.700 0.003 0.000 1.052 876 T CA 0.613 62.708 62.100 -0.007 0.000 1.125 876 T CB 0.238 69.108 68.868 0.003 0.000 0.908 876 T HN 0.523 nan 8.240 nan 0.000 0.473 877 R N 0.945 121.467 120.500 0.036 0.000 2.445 877 R HA 0.543 4.883 4.340 0.001 0.000 0.308 877 R C -0.900 175.476 176.300 0.127 0.000 0.961 877 R CA -0.632 55.501 56.100 0.056 0.000 0.862 877 R CB 0.590 30.919 30.300 0.048 0.000 1.144 877 R HN 0.118 nan 8.270 nan 0.000 0.447 878 I N 5.771 126.416 120.570 0.125 0.000 2.598 878 I HA 0.060 4.230 4.170 0.001 0.000 0.284 878 I C 0.793 177.054 176.117 0.240 0.000 1.140 878 I CA 0.010 61.475 61.300 0.276 0.000 1.420 878 I CB 0.243 38.324 38.000 0.135 0.000 1.387 878 I HN 0.628 nan 8.210 nan 0.000 0.553 879 I N 4.541 125.248 120.570 0.228 0.000 3.100 879 I HA 0.474 4.644 4.170 0.001 0.000 0.312 879 I C -2.166 173.880 176.117 -0.120 0.000 1.063 879 I CA -2.421 58.839 61.300 -0.067 0.000 1.031 879 I CB 0.861 38.751 38.000 -0.183 0.000 1.243 879 I HN 0.214 nan 8.210 nan 0.000 0.483 880 P HA -0.185 nan 4.420 nan 0.000 0.216 880 P C 1.382 178.625 177.300 -0.094 0.000 1.150 880 P CA 1.533 64.591 63.100 -0.069 0.000 0.843 880 P CB -0.058 31.610 31.700 -0.052 0.000 0.787 881 R N -0.564 119.826 120.500 -0.183 0.000 2.193 881 R HA -0.146 4.194 4.340 0.001 0.000 0.229 881 R C 1.758 178.002 176.300 -0.093 0.000 1.110 881 R CA 1.713 57.721 56.100 -0.152 0.000 0.988 881 R CB -1.605 28.593 30.300 -0.171 0.000 0.871 881 R HN 0.340 nan 8.270 nan 0.000 0.458 882 H N -0.553 118.516 119.070 -0.002 0.000 2.403 882 H HA 0.097 4.653 4.556 0.001 0.000 0.298 882 H C 1.757 177.082 175.328 -0.004 0.000 1.059 882 H CA 1.253 57.299 56.048 -0.003 0.000 1.363 882 H CB 0.136 29.896 29.762 -0.003 0.000 1.410 882 H HN 0.079 nan 8.280 nan 0.000 0.528 883 L N 0.443 121.723 121.223 0.095 0.000 2.093 883 L HA -0.194 4.146 4.340 0.001 0.000 0.208 883 L C 2.607 179.495 176.870 0.030 0.000 1.085 883 L CA 1.137 56.007 54.840 0.051 0.000 0.755 883 L CB -0.209 41.868 42.059 0.029 0.000 0.904 883 L HN 0.276 nan 8.230 nan 0.000 0.435 884 Q N 0.577 120.388 119.800 0.018 0.000 2.079 884 Q HA -0.163 4.178 4.340 0.001 0.000 0.200 884 Q C 2.160 178.171 176.000 0.018 0.000 0.974 884 Q CA 1.641 57.450 55.803 0.010 0.000 0.840 884 Q CB -0.261 28.475 28.738 -0.004 0.000 0.898 884 Q HN 0.432 nan 8.270 nan 0.000 0.430 885 L N -0.094 121.149 121.223 0.033 0.000 2.046 885 L HA -0.157 4.184 4.340 0.001 0.000 0.208 885 L C 2.439 179.326 176.870 0.029 0.000 1.077 885 L CA 1.030 55.892 54.840 0.037 0.000 0.747 885 L CB -0.864 41.233 42.059 0.064 0.000 0.896 885 L HN 0.367 nan 8.230 nan 0.000 0.432 886 A N -0.095 122.746 122.820 0.034 0.000 1.845 886 A HA -0.168 4.153 4.320 0.001 0.000 0.215 886 A C 2.331 179.919 177.584 0.007 0.000 1.195 886 A CA 1.978 54.025 52.037 0.017 0.000 0.616 886 A CB -0.933 18.077 19.000 0.017 0.000 0.832 886 A HN 0.165 nan 8.150 nan 0.000 0.443 887 V N 0.349 120.267 119.914 0.007 0.000 2.261 887 V HA -0.234 3.887 4.120 0.001 0.000 0.246 887 V C 2.658 178.754 176.094 0.003 0.000 1.047 887 V CA 2.127 64.428 62.300 0.001 0.000 1.015 887 V CB -0.844 30.980 31.823 0.002 0.000 0.642 887 V HN 0.451 nan 8.190 nan 0.000 0.446 888 R N 0.543 121.046 120.500 0.006 0.000 2.237 888 R HA -0.004 4.336 4.340 0.001 0.000 0.219 888 R C 1.673 177.976 176.300 0.006 0.000 1.080 888 R CA 0.612 56.715 56.100 0.005 0.000 0.995 888 R CB -1.023 29.280 30.300 0.006 0.000 0.875 888 R HN 0.533 nan 8.270 nan 0.000 0.462 889 N N 0.900 119.604 118.700 0.007 0.000 2.412 889 N HA -0.068 4.673 4.740 0.001 0.000 0.184 889 N C -0.501 175.011 175.510 0.004 0.000 1.101 889 N CA 0.312 53.366 53.050 0.006 0.000 0.881 889 N CB 0.254 38.746 38.487 0.007 0.000 0.969 889 N HN 0.200 nan 8.380 nan 0.000 0.459 890 D N 0.463 120.864 120.400 0.002 0.000 2.414 890 D HA 0.091 4.732 4.640 0.001 0.000 0.232 890 D C 1.009 177.311 176.300 0.003 0.000 1.070 890 D CA -0.381 53.620 54.000 0.001 0.000 0.839 890 D CB 1.342 42.140 40.800 -0.003 0.000 1.079 890 D HN -0.059 nan 8.370 nan 0.000 0.521 891 E N 2.709 122.912 120.200 0.005 0.000 2.095 891 E HA -0.333 4.017 4.350 0.001 0.000 0.212 891 E C 1.031 177.635 176.600 0.006 0.000 1.044 891 E CA 1.766 58.169 56.400 0.006 0.000 0.857 891 E CB 0.275 29.979 29.700 0.007 0.000 0.764 891 E HN 0.659 nan 8.360 nan 0.000 0.462 892 E N 0.118 120.323 120.200 0.008 0.000 2.017 892 E HA -0.209 4.142 4.350 0.001 0.000 0.193 892 E C 2.433 179.037 176.600 0.006 0.000 0.997 892 E CA 1.218 57.625 56.400 0.011 0.000 0.804 892 E CB -0.261 29.451 29.700 0.019 0.000 0.757 892 E HN 0.342 nan 8.360 nan 0.000 0.448 893 L N 1.282 122.505 121.223 -0.000 0.000 2.079 893 L HA -0.233 4.108 4.340 0.001 0.000 0.210 893 L C 2.423 179.292 176.870 -0.002 0.000 1.081 893 L CA 1.103 55.939 54.840 -0.007 0.000 0.752 893 L CB -0.486 41.564 42.059 -0.016 0.000 0.896 893 L HN 0.178 nan 8.230 nan 0.000 0.433 894 N N 0.475 119.176 118.700 0.001 0.000 2.120 894 N HA -0.243 4.497 4.740 0.001 0.000 0.188 894 N C 1.775 177.287 175.510 0.003 0.000 1.024 894 N CA 1.449 54.500 53.050 0.002 0.000 0.852 894 N CB 0.029 38.518 38.487 0.003 0.000 1.003 894 N HN 0.042 nan 8.380 nan 0.000 0.424 895 K N 0.017 120.420 120.400 0.004 0.000 2.103 895 K HA 0.028 4.349 4.320 0.001 0.000 0.204 895 K C 1.793 178.396 176.600 0.006 0.000 1.052 895 K CA 0.595 56.885 56.287 0.005 0.000 0.945 895 K CB -0.658 31.846 32.500 0.007 0.000 0.722 895 K HN 0.238 nan 8.250 nan 0.000 0.443 896 L N 0.484 121.711 121.223 0.006 0.000 2.083 896 L HA 0.040 4.380 4.340 0.001 0.000 0.209 896 L C 0.970 177.842 176.870 0.004 0.000 1.083 896 L CA 1.752 56.596 54.840 0.006 0.000 0.752 896 L CB -0.110 41.951 42.059 0.005 0.000 0.899 896 L HN 0.223 nan 8.230 nan 0.000 0.433 897 L N -0.712 120.512 121.223 0.003 0.000 3.062 897 L HA 0.324 4.664 4.340 0.001 0.000 0.255 897 L C 1.829 178.701 176.870 0.004 0.000 1.274 897 L CA 0.247 55.089 54.840 0.003 0.000 1.047 897 L CB -0.427 41.633 42.059 0.002 0.000 1.402 897 L HN 0.233 nan 8.230 nan 0.000 0.550 898 G N 0.070 108.873 108.800 0.004 0.000 2.509 898 G HA2 -0.139 3.821 3.960 0.001 0.000 0.218 898 G HA3 -0.139 3.821 3.960 0.001 0.000 0.218 898 G C 1.401 176.303 174.900 0.004 0.000 1.124 898 G CA 0.203 45.306 45.100 0.004 0.000 0.776 898 G HN 0.158 nan 8.290 nan 0.000 0.547 899 R N -0.155 120.348 120.500 0.005 0.000 2.652 899 R HA 0.358 4.699 4.340 0.001 0.000 0.372 899 R C -0.677 175.626 176.300 0.005 0.000 1.104 899 R CA -0.168 55.935 56.100 0.005 0.000 1.072 899 R CB 0.505 30.808 30.300 0.005 0.000 1.367 899 R HN 0.187 nan 8.270 nan 0.000 0.577 900 V N 0.501 120.418 119.914 0.005 0.000 2.715 900 V HA 0.458 4.578 4.120 0.001 0.000 0.310 900 V C 0.104 176.200 176.094 0.004 0.000 1.054 900 V CA -0.535 61.768 62.300 0.005 0.000 0.928 900 V CB 2.427 34.253 31.823 0.006 0.000 1.007 900 V HN 0.044 nan 8.190 nan 0.000 0.437 901 T N 5.149 119.705 114.554 0.003 0.000 2.792 901 T HA 0.596 4.947 4.350 0.001 0.000 0.280 901 T C -0.314 174.387 174.700 0.001 0.000 0.990 901 T CA -0.136 61.965 62.100 0.002 0.000 0.960 901 T CB 0.866 69.735 68.868 0.001 0.000 0.939 901 T HN 0.370 nan 8.240 nan 0.000 0.439 902 I N 3.069 123.639 120.570 -0.001 0.000 2.304 902 I HA 0.429 4.600 4.170 0.001 0.000 0.291 902 I C 0.973 177.087 176.117 -0.006 0.000 1.018 902 I CA -0.869 60.430 61.300 -0.002 0.000 1.260 902 I CB 0.998 38.996 38.000 -0.002 0.000 1.390 902 I HN 0.671 nan 8.210 nan 0.000 0.475 903 A N 5.828 128.645 122.820 -0.006 0.000 2.520 903 A HA 0.074 4.394 4.320 0.001 0.000 0.235 903 A C 0.965 178.540 177.584 -0.016 0.000 1.065 903 A CA 0.039 52.071 52.037 -0.009 0.000 0.764 903 A CB 0.206 19.202 19.000 -0.007 0.000 1.002 903 A HN 0.847 nan 8.150 nan 0.000 0.502 904 Q N -0.270 119.519 119.800 -0.018 0.000 2.422 904 Q HA -0.235 4.105 4.340 0.001 0.000 0.245 904 Q C 1.179 177.157 176.000 -0.036 0.000 0.922 904 Q CA 1.432 57.219 55.803 -0.027 0.000 1.192 904 Q CB -2.048 26.672 28.738 -0.030 0.000 1.641 904 Q HN 1.226 nan 8.270 nan 0.000 0.552 905 G N -0.602 108.181 108.800 -0.028 0.000 2.494 905 G HA2 0.301 4.261 3.960 0.001 0.000 0.216 905 G HA3 0.301 4.261 3.960 0.001 0.000 0.216 905 G C 0.881 175.765 174.900 -0.026 0.000 1.140 905 G CA 1.007 46.089 45.100 -0.030 0.000 0.801 905 G HN 0.934 nan 8.290 nan 0.000 0.536 906 G N -1.231 107.558 108.800 -0.019 0.000 2.693 906 G HA2 0.153 4.113 3.960 0.001 0.000 0.226 906 G HA3 0.153 4.113 3.960 0.001 0.000 0.226 906 G C -0.027 174.868 174.900 -0.009 0.000 1.354 906 G CA 0.367 45.458 45.100 -0.015 0.000 0.873 906 G HN 1.536 nan 8.290 nan 0.000 0.562 907 V N -2.332 117.578 119.914 -0.005 0.000 3.158 907 V HA 0.863 4.984 4.120 0.001 0.000 0.315 907 V C 0.765 176.860 176.094 0.001 0.000 1.148 907 V CA -1.310 60.989 62.300 -0.002 0.000 1.042 907 V CB 1.704 33.526 31.823 -0.001 0.000 1.101 907 V HN 1.089 nan 8.190 nan 0.000 0.448 908 L N 1.767 122.992 121.223 0.003 0.000 2.380 908 L HA 0.406 4.747 4.340 0.001 0.000 0.273 908 L C -2.117 174.756 176.870 0.004 0.000 1.138 908 L CA -1.343 53.500 54.840 0.005 0.000 0.832 908 L CB 0.789 42.852 42.059 0.006 0.000 1.124 908 L HN 0.536 nan 8.230 nan 0.000 0.454 909 P HA 0.080 nan 4.420 nan 0.000 0.265 909 P C -1.012 176.291 177.300 0.004 0.000 1.222 909 P CA 0.291 63.394 63.100 0.005 0.000 0.767 909 P CB 0.317 32.021 31.700 0.006 0.000 0.801 910 N N 3.524 122.226 118.700 0.003 0.000 2.554 910 N HA 0.321 5.061 4.740 0.001 0.000 0.271 910 N C -1.864 173.647 175.510 0.002 0.000 1.081 910 N CA -0.427 52.625 53.050 0.003 0.000 0.994 910 N CB 0.958 39.447 38.487 0.003 0.000 1.641 910 N HN 0.081 nan 8.380 nan 0.000 0.511 911 I N 2.104 122.675 120.570 0.002 0.000 2.466 911 I HA 0.317 4.487 4.170 0.001 0.000 0.289 911 I C -0.051 176.067 176.117 0.002 0.000 1.026 911 I CA -1.002 60.299 61.300 0.002 0.000 1.078 911 I CB 1.924 39.925 38.000 0.002 0.000 1.249 911 I HN 0.329 nan 8.210 nan 0.000 0.429 912 Q N 3.377 123.178 119.800 0.002 0.000 2.286 912 Q HA 0.078 4.419 4.340 0.001 0.000 0.290 912 Q C 1.150 177.151 176.000 0.001 0.000 1.049 912 Q CA 0.235 56.039 55.803 0.002 0.000 0.923 912 Q CB 0.919 29.658 28.738 0.001 0.000 1.183 912 Q HN 0.689 nan 8.270 nan 0.000 0.383 913 S N 1.797 117.498 115.700 0.002 0.000 2.380 913 S HA -0.182 4.289 4.470 0.001 0.000 0.229 913 S C 1.859 176.460 174.600 0.001 0.000 1.043 913 S CA 1.630 59.831 58.200 0.001 0.000 1.038 913 S CB -0.365 62.836 63.200 0.001 0.000 0.872 913 S HN 0.685 nan 8.310 nan 0.000 0.456 914 V N 0.424 120.339 119.914 0.001 0.000 2.688 914 V HA -0.090 4.031 4.120 0.001 0.000 0.256 914 V C 1.638 177.733 176.094 0.001 0.000 1.084 914 V CA 1.607 63.908 62.300 0.001 0.000 1.103 914 V CB -0.984 30.839 31.823 0.001 0.000 0.688 914 V HN 0.489 nan 8.190 nan 0.000 0.480 915 L N -0.453 120.771 121.223 0.001 0.000 2.418 915 L HA 0.268 4.608 4.340 0.001 0.000 0.218 915 L C 1.228 178.098 176.870 0.001 0.000 1.125 915 L CA 0.119 54.960 54.840 0.001 0.000 0.835 915 L CB -0.282 41.777 42.059 0.001 0.000 0.953 915 L HN 0.269 nan 8.230 nan 0.000 0.454 916 L N 0.268 121.492 121.223 0.001 0.000 2.452 916 L HA 0.189 4.529 4.340 0.001 0.000 0.267 916 L C -1.605 175.266 176.870 0.001 0.000 1.188 916 L CA -1.680 53.161 54.840 0.001 0.000 0.821 916 L CB -0.220 41.840 42.059 0.001 0.000 1.102 916 L HN -0.105 nan 8.230 nan 0.000 0.470 917 P HA 0.128 nan 4.420 nan 0.000 0.282 917 P C -0.728 176.573 177.300 0.001 0.000 1.286 917 P CA -0.621 62.480 63.100 0.001 0.000 0.777 917 P CB 0.370 32.071 31.700 0.001 0.000 1.184 918 K N 0.000 120.401 120.400 0.001 0.000 2.780 918 K HA 0.000 4.321 4.320 0.001 0.000 0.191 918 K CA 0.000 56.288 56.287 0.001 0.000 0.838 918 K CB 0.000 32.501 32.500 0.001 0.000 1.064 918 K HN 0.000 nan 8.250 nan 0.000 0.543