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 1ymh_1_E DATA FIRST_RESID 818 DATA SEQUENCE KEEVTIKVNL IFADGKIQTA EFKGTFEEAT AEAYRYADLL AKVNGEYTWD DATA SEQUENCE LEDGGNHMNI KFAGK 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 818 K HA 0.000 nan 4.320 nan 0.000 0.191 818 K C 0.000 176.600 176.600 0.000 0.000 0.988 818 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 818 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 819 E N 1.859 122.060 120.200 0.002 0.000 1.856 819 E HA 0.085 4.434 4.350 -0.001 0.000 0.263 819 E C 0.509 177.122 176.600 0.021 0.000 1.137 819 E CA -0.064 56.342 56.400 0.010 0.000 1.007 819 E CB 0.811 30.515 29.700 0.007 0.000 1.117 819 E HN 0.181 nan 8.360 nan 0.000 0.438 820 E N 0.568 120.784 120.200 0.026 0.000 2.085 820 E HA -0.098 4.251 4.350 -0.001 0.000 0.194 820 E C 0.420 177.055 176.600 0.058 0.000 0.994 820 E CA 0.948 57.371 56.400 0.038 0.000 0.801 820 E CB 0.530 30.252 29.700 0.036 0.000 0.743 820 E HN 0.130 nan 8.360 nan 0.000 0.453 821 V N -0.759 119.192 119.914 0.061 0.000 3.181 821 V HA 0.246 4.365 4.120 -0.001 0.000 0.308 821 V C -1.178 174.943 176.094 0.045 0.000 1.214 821 V CA -0.609 61.739 62.300 0.079 0.000 1.053 821 V CB 2.546 34.465 31.823 0.162 0.000 1.069 821 V HN -0.000 nan 8.190 nan 0.000 0.441 822 T N 3.866 118.449 114.554 0.049 0.000 2.815 822 T HA 0.580 4.930 4.350 -0.001 0.000 0.289 822 T C -0.528 174.191 174.700 0.030 0.000 1.000 822 T CA -0.046 62.075 62.100 0.036 0.000 0.958 822 T CB 1.003 69.891 68.868 0.034 0.000 0.944 822 T HN 0.408 nan 8.240 nan 0.000 0.442 823 I N 3.707 124.286 120.570 0.013 0.000 2.291 823 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 823 I C 0.361 176.517 176.117 0.065 0.000 1.050 823 I CA -0.679 60.608 61.300 -0.021 0.000 1.245 823 I CB 0.662 38.548 38.000 -0.191 0.000 1.405 823 I HN 0.382 nan 8.210 nan 0.000 0.478 824 K N 5.407 125.841 120.400 0.057 0.000 2.322 824 K HA 0.431 4.750 4.320 -0.001 0.000 0.283 824 K C -0.819 175.738 176.600 -0.072 0.000 1.042 824 K CA -0.285 56.032 56.287 0.050 0.000 0.958 824 K CB 1.266 33.855 32.500 0.148 0.000 0.984 824 K HN 0.284 nan 8.250 nan 0.000 0.473 825 V N 2.966 122.859 119.914 -0.034 0.000 2.588 825 V HA 0.173 4.292 4.120 -0.001 0.000 0.304 825 V C -0.430 175.636 176.094 -0.046 0.000 1.042 825 V CA -1.110 61.127 62.300 -0.106 0.000 0.877 825 V CB 1.795 33.664 31.823 0.077 0.000 0.996 825 V HN 0.772 nan 8.190 nan 0.000 0.425 826 N N 4.760 123.417 118.700 -0.070 0.000 2.415 826 N HA 0.439 5.178 4.740 -0.001 0.000 0.246 826 N C -0.801 174.758 175.510 0.082 0.000 1.078 826 N CA -0.556 52.522 53.050 0.047 0.000 0.942 826 N CB 0.868 39.417 38.487 0.103 0.000 1.140 826 N HN 0.536 nan 8.380 nan 0.000 0.501 827 L N 3.533 124.821 121.223 0.108 0.000 2.361 827 L HA 0.306 4.645 4.340 -0.001 0.000 0.278 827 L C -0.162 176.801 176.870 0.156 0.000 1.113 827 L CA -0.219 54.679 54.840 0.096 0.000 0.849 827 L CB 0.102 42.192 42.059 0.052 0.000 1.155 827 L HN 0.395 nan 8.230 nan 0.000 0.452 828 I N 3.792 124.435 120.570 0.122 0.000 2.420 828 I HA 0.370 4.539 4.170 -0.001 0.000 0.282 828 I C -0.071 176.162 176.117 0.194 0.000 1.019 828 I CA -0.266 61.160 61.300 0.210 0.000 1.130 828 I CB 0.623 38.734 38.000 0.186 0.000 1.262 828 I HN 0.363 nan 8.210 nan 0.000 0.454 829 F N 2.830 122.773 119.950 -0.012 0.000 2.294 829 F HA 0.649 5.175 4.527 -0.001 0.000 0.319 829 F C 1.872 177.704 175.800 0.054 0.000 1.107 829 F CA -0.438 57.543 58.000 -0.032 0.000 1.094 829 F CB 0.040 38.954 39.000 -0.143 0.000 1.508 829 F HN 0.488 nan 8.300 nan 0.000 0.506 830 A N 0.522 123.505 122.820 0.271 0.000 1.848 830 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 830 A C 1.192 178.854 177.584 0.129 0.000 1.220 830 A CA 2.130 54.272 52.037 0.174 0.000 0.645 830 A CB -1.522 17.563 19.000 0.142 0.000 0.842 830 A HN 0.753 nan 8.150 nan 0.000 0.451 831 D N -1.328 119.132 120.400 0.100 0.000 2.652 831 D HA 0.355 4.994 4.640 -0.001 0.000 0.247 831 D C 1.010 177.342 176.300 0.053 0.000 1.232 831 D CA 0.747 54.781 54.000 0.056 0.000 0.863 831 D CB -1.048 39.769 40.800 0.028 0.000 1.023 831 D HN 0.882 nan 8.370 nan 0.000 0.474 832 G N 0.391 109.244 108.800 0.088 0.000 2.216 832 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.269 832 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.269 832 G C 0.360 175.299 174.900 0.065 0.000 0.981 832 G CA 0.572 45.723 45.100 0.085 0.000 0.658 832 G HN 0.551 nan 8.290 nan 0.000 0.539 833 K N -0.176 120.232 120.400 0.015 0.000 2.559 833 K HA 0.342 4.661 4.320 -0.001 0.000 0.279 833 K C 0.383 177.000 176.600 0.029 0.000 0.967 833 K CA 0.468 56.723 56.287 -0.053 0.000 1.000 833 K CB 0.636 32.992 32.500 -0.240 0.000 0.890 833 K HN 0.343 nan 8.250 nan 0.000 0.501 834 I N 1.982 122.566 120.570 0.023 0.000 2.498 834 I HA 0.158 4.327 4.170 -0.001 0.000 0.290 834 I C -0.076 176.077 176.117 0.061 0.000 1.032 834 I CA -0.720 60.636 61.300 0.094 0.000 1.073 834 I CB 1.856 39.907 38.000 0.086 0.000 1.251 834 I HN 0.529 nan 8.210 nan 0.000 0.426 835 Q N 3.283 123.161 119.800 0.129 0.000 2.418 835 Q HA 0.718 5.057 4.340 -0.001 0.000 0.276 835 Q C -0.846 175.211 176.000 0.096 0.000 1.081 835 Q CA -0.860 54.997 55.803 0.089 0.000 0.864 835 Q CB 2.974 31.786 28.738 0.123 0.000 1.384 835 Q HN 0.737 nan 8.270 nan 0.000 0.467 836 T N -2.584 112.005 114.554 0.059 0.000 2.956 836 T HA 0.810 5.159 4.350 -0.001 0.000 0.312 836 T C -1.360 173.335 174.700 -0.009 0.000 1.151 836 T CA -0.850 61.276 62.100 0.044 0.000 1.024 836 T CB 1.668 70.559 68.868 0.038 0.000 1.140 836 T HN 0.672 nan 8.240 nan 0.000 0.473 837 A N 2.195 124.996 122.820 -0.031 0.000 2.449 837 A HA 0.810 5.130 4.320 -0.001 0.000 0.302 837 A C -0.687 176.777 177.584 -0.201 0.000 1.048 837 A CA -0.965 50.964 52.037 -0.180 0.000 0.708 837 A CB 1.427 20.294 19.000 -0.221 0.000 1.274 837 A HN 0.874 nan 8.150 nan 0.000 0.410 838 E N 0.496 120.486 120.200 -0.350 0.000 2.212 838 E HA 0.639 4.989 4.350 -0.001 0.000 0.270 838 E C -1.684 174.614 176.600 -0.503 0.000 0.956 838 E CA -0.371 55.868 56.400 -0.269 0.000 0.825 838 E CB 1.844 31.459 29.700 -0.140 0.000 1.167 838 E HN 0.467 nan 8.360 nan 0.000 0.400 839 F N 1.233 121.109 119.950 -0.124 0.000 2.493 839 F HA 0.249 4.775 4.527 -0.001 0.000 0.329 839 F C 0.216 175.951 175.800 -0.110 0.000 1.126 839 F CA -1.276 56.642 58.000 -0.137 0.000 0.937 839 F CB 1.357 40.257 39.000 -0.166 0.000 1.146 839 F HN 0.096 nan 8.300 nan 0.000 0.442 840 K N 2.484 122.953 120.400 0.115 0.000 2.402 840 K HA 0.621 4.940 4.320 -0.001 0.000 0.285 840 K C 0.432 177.056 176.600 0.040 0.000 1.054 840 K CA 0.106 56.421 56.287 0.047 0.000 1.001 840 K CB 0.293 32.817 32.500 0.040 0.000 0.946 840 K HN 0.931 nan 8.250 nan 0.000 0.473 841 G N 2.261 111.075 108.800 0.023 0.000 2.255 841 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 841 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 841 G C -0.951 173.964 174.900 0.026 0.000 1.307 841 G CA -0.890 44.221 45.100 0.018 0.000 1.162 841 G HN 0.505 nan 8.290 nan 0.000 0.494 842 T N 0.941 115.513 114.554 0.030 0.000 2.913 842 T HA 0.363 4.712 4.350 -0.001 0.000 0.297 842 T C 1.205 175.947 174.700 0.070 0.000 1.029 842 T CA 0.603 62.744 62.100 0.068 0.000 1.104 842 T CB 1.168 70.079 68.868 0.071 0.000 0.964 842 T HN 0.733 nan 8.240 nan 0.000 0.532 843 F N 2.226 122.178 119.950 0.003 0.000 2.135 843 F HA -0.275 4.252 4.527 -0.001 0.000 0.300 843 F C 2.230 178.022 175.800 -0.013 0.000 1.074 843 F CA 1.860 59.859 58.000 -0.002 0.000 1.262 843 F CB 0.104 39.107 39.000 0.005 0.000 1.013 843 F HN 0.631 nan 8.300 nan 0.000 0.489 844 E N -0.621 119.650 120.200 0.119 0.000 2.166 844 E HA -0.111 4.238 4.350 -0.001 0.000 0.192 844 E C 1.878 178.456 176.600 -0.036 0.000 0.967 844 E CA 0.907 57.343 56.400 0.059 0.000 0.840 844 E CB -0.800 28.965 29.700 0.109 0.000 0.795 844 E HN 0.413 nan 8.360 nan 0.000 0.470 845 E N 1.768 121.950 120.200 -0.029 0.000 2.208 845 E HA 0.025 4.374 4.350 -0.001 0.000 0.193 845 E C 1.871 178.407 176.600 -0.105 0.000 0.988 845 E CA 1.250 57.623 56.400 -0.045 0.000 0.828 845 E CB -0.223 29.467 29.700 -0.016 0.000 0.763 845 E HN 0.232 nan 8.360 nan 0.000 0.478 846 A N -0.341 122.394 122.820 -0.142 0.000 1.845 846 A HA -0.178 4.141 4.320 -0.001 0.000 0.215 846 A C 2.455 179.777 177.584 -0.438 0.000 1.195 846 A CA 2.150 54.053 52.037 -0.223 0.000 0.616 846 A CB -1.246 17.636 19.000 -0.197 0.000 0.832 846 A HN 0.331 nan 8.150 nan 0.000 0.443 847 T N 0.190 114.461 114.554 -0.473 0.000 2.760 847 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 847 T C 1.976 176.483 174.700 -0.321 0.000 1.047 847 T CA 1.746 63.564 62.100 -0.470 0.000 1.139 847 T CB -0.355 68.286 68.868 -0.378 0.000 0.855 847 T HN 0.615 nan 8.240 nan 0.000 0.471 848 A N 0.974 123.663 122.820 -0.217 0.000 1.903 848 A HA 0.059 4.378 4.320 -0.001 0.000 0.213 848 A C 2.139 179.615 177.584 -0.180 0.000 1.185 848 A CA 0.995 52.965 52.037 -0.112 0.000 0.628 848 A CB -0.318 18.649 19.000 -0.054 0.000 0.830 848 A HN 0.496 nan 8.150 nan 0.000 0.446 849 E N 0.153 120.205 120.200 -0.246 0.000 2.118 849 E HA -0.146 4.203 4.350 -0.001 0.000 0.195 849 E C 2.245 178.535 176.600 -0.517 0.000 0.992 849 E CA 0.942 57.207 56.400 -0.225 0.000 0.804 849 E CB -0.296 29.341 29.700 -0.106 0.000 0.741 849 E HN 0.609 nan 8.360 nan 0.000 0.458 850 A N 0.602 122.737 122.820 -1.143 0.000 1.892 850 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 850 A C 1.788 179.009 177.584 -0.605 0.000 1.188 850 A CA 1.611 52.887 52.037 -1.267 0.000 0.631 850 A CB -0.844 17.339 19.000 -1.362 0.000 0.822 850 A HN 0.312 nan 8.150 nan 0.000 0.447 851 Y N -0.880 119.186 120.300 -0.389 0.000 2.457 851 Y HA 0.035 4.585 4.550 -0.001 0.000 0.292 851 Y C 2.572 178.379 175.900 -0.156 0.000 1.125 851 Y CA 1.022 58.956 58.100 -0.278 0.000 1.254 851 Y CB -0.109 38.170 38.460 -0.301 0.000 1.012 851 Y HN 0.205 nan 8.280 nan 0.000 0.555 852 R N -1.423 119.071 120.500 -0.011 0.000 2.127 852 R HA -0.119 4.220 4.340 -0.001 0.000 0.217 852 R C 1.831 178.187 176.300 0.093 0.000 1.074 852 R CA 0.911 57.042 56.100 0.052 0.000 0.991 852 R CB -0.451 29.878 30.300 0.048 0.000 0.895 852 R HN 0.431 nan 8.270 nan 0.000 0.450 853 Y N 1.277 121.564 120.300 -0.022 0.000 2.070 853 Y HA -0.290 4.260 4.550 -0.001 0.000 0.279 853 Y C 2.416 178.313 175.900 -0.006 0.000 1.134 853 Y CA 1.587 59.718 58.100 0.051 0.000 1.113 853 Y CB -0.236 38.376 38.460 0.253 0.000 0.981 853 Y HN 0.068 nan 8.280 nan 0.000 0.487 854 A N 0.332 123.032 122.820 -0.200 0.000 1.971 854 A HA -0.307 4.013 4.320 -0.001 0.000 0.222 854 A C 1.840 179.236 177.584 -0.314 0.000 1.182 854 A CA 2.375 54.146 52.037 -0.443 0.000 0.649 854 A CB -0.928 17.448 19.000 -1.040 0.000 0.818 854 A HN 0.664 nan 8.150 nan 0.000 0.458 855 D N -0.879 119.477 120.400 -0.072 0.000 2.149 855 D HA -0.075 4.564 4.640 -0.001 0.000 0.201 855 D C 1.844 178.174 176.300 0.051 0.000 0.972 855 D CA 1.099 55.153 54.000 0.090 0.000 0.835 855 D CB -0.274 40.603 40.800 0.129 0.000 0.966 855 D HN 0.378 nan 8.370 nan 0.000 0.476 856 L N 1.156 122.379 121.223 0.000 0.000 2.046 856 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 856 L C 2.122 178.982 176.870 -0.017 0.000 1.077 856 L CA 1.370 56.212 54.840 0.004 0.000 0.747 856 L CB -0.679 41.387 42.059 0.011 0.000 0.896 856 L HN 0.003 nan 8.230 nan 0.000 0.432 857 L N -0.811 120.358 121.223 -0.091 0.000 2.093 857 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 857 L C 2.670 179.611 176.870 0.120 0.000 1.085 857 L CA 1.075 55.874 54.840 -0.067 0.000 0.755 857 L CB -1.052 40.862 42.059 -0.241 0.000 0.904 857 L HN 0.390 nan 8.230 nan 0.000 0.435 858 A N 0.596 123.540 122.820 0.206 0.000 1.958 858 A HA -0.283 4.036 4.320 -0.001 0.000 0.221 858 A C 2.291 179.975 177.584 0.167 0.000 1.178 858 A CA 2.020 54.208 52.037 0.252 0.000 0.642 858 A CB -0.434 18.708 19.000 0.237 0.000 0.816 858 A HN 0.370 nan 8.150 nan 0.000 0.453 859 K N -1.102 119.364 120.400 0.110 0.000 2.063 859 K HA -0.080 4.240 4.320 -0.001 0.000 0.208 859 K C 1.834 178.482 176.600 0.079 0.000 1.048 859 K CA 1.541 57.877 56.287 0.083 0.000 0.928 859 K CB -0.275 32.261 32.500 0.059 0.000 0.713 859 K HN 0.329 nan 8.250 nan 0.000 0.442 860 V N 1.347 121.309 119.914 0.080 0.000 2.575 860 V HA -0.076 4.043 4.120 -0.001 0.000 0.242 860 V C 1.352 177.510 176.094 0.106 0.000 1.045 860 V CA 1.150 63.495 62.300 0.076 0.000 1.065 860 V CB -0.085 31.773 31.823 0.058 0.000 0.717 860 V HN 0.307 nan 8.190 nan 0.000 0.467 861 N N 0.034 118.817 118.700 0.138 0.000 2.398 861 N HA 0.144 4.883 4.740 -0.001 0.000 0.188 861 N C 1.027 176.696 175.510 0.265 0.000 1.122 861 N CA 0.852 54.007 53.050 0.175 0.000 0.866 861 N CB 0.673 39.177 38.487 0.028 0.000 0.970 861 N HN 0.519 nan 8.380 nan 0.000 0.462 862 G N 1.449 110.381 108.800 0.220 0.000 2.641 862 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 862 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 862 G C -0.403 174.612 174.900 0.193 0.000 1.315 862 G CA -0.410 44.796 45.100 0.177 0.000 0.907 862 G HN 0.182 nan 8.290 nan 0.000 0.572 863 E N 0.255 120.511 120.200 0.093 0.000 2.373 863 E HA 0.548 4.898 4.350 -0.001 0.000 0.263 863 E C 0.161 176.738 176.600 -0.039 0.000 1.073 863 E CA 0.242 56.640 56.400 -0.003 0.000 0.894 863 E CB 0.878 30.543 29.700 -0.059 0.000 1.008 863 E HN 0.622 nan 8.360 nan 0.000 0.420 864 Y N -1.983 118.182 120.300 -0.225 0.000 2.698 864 Y HA 0.779 5.329 4.550 -0.001 0.000 0.332 864 Y C 0.039 175.889 175.900 -0.083 0.000 1.119 864 Y CA -1.088 56.844 58.100 -0.281 0.000 1.109 864 Y CB 0.758 38.800 38.460 -0.697 0.000 1.308 864 Y HN 0.413 nan 8.280 nan 0.000 0.499 865 T N -2.644 111.976 114.554 0.110 0.000 2.754 865 T HA 0.767 5.116 4.350 -0.001 0.000 0.296 865 T C -1.698 173.194 174.700 0.320 0.000 1.205 865 T CA -0.627 61.453 62.100 -0.033 0.000 1.009 865 T CB 2.088 70.870 68.868 -0.144 0.000 1.368 865 T HN 1.408 nan 8.240 nan 0.000 0.509 866 W N -0.208 121.137 121.300 0.075 0.000 2.982 866 W HA 0.679 5.338 4.660 -0.001 0.000 0.344 866 W C -2.319 174.250 176.519 0.083 0.000 1.215 866 W CA -0.785 56.620 57.345 0.099 0.000 1.182 866 W CB 0.415 29.980 29.460 0.174 0.000 1.437 866 W HN 0.984 nan 8.180 nan 0.000 0.570 867 D N 0.957 121.576 120.400 0.364 0.000 2.857 867 D HA 0.585 5.224 4.640 -0.001 0.000 0.227 867 D C -1.365 175.111 176.300 0.293 0.000 1.192 867 D CA -0.567 53.596 54.000 0.272 0.000 0.857 867 D CB 2.318 43.212 40.800 0.156 0.000 1.645 867 D HN 0.530 nan 8.370 nan 0.000 0.482 868 L N 0.434 121.827 121.223 0.284 0.000 2.334 868 L HA 0.577 4.916 4.340 -0.001 0.000 0.273 868 L C 0.159 177.157 176.870 0.213 0.000 1.013 868 L CA -0.686 54.302 54.840 0.245 0.000 0.816 868 L CB 1.868 44.082 42.059 0.258 0.000 1.278 868 L HN 0.364 nan 8.230 nan 0.000 0.431 869 E N 0.461 120.795 120.200 0.224 0.000 2.413 869 E HA 0.186 4.535 4.350 -0.001 0.000 0.277 869 E C -1.390 175.310 176.600 0.167 0.000 0.958 869 E CA -0.874 55.637 56.400 0.184 0.000 0.779 869 E CB 2.100 31.912 29.700 0.186 0.000 1.278 869 E HN 0.562 nan 8.360 nan 0.000 0.456 870 D N 0.525 120.990 120.400 0.109 0.000 2.697 870 D HA -0.177 4.462 4.640 -0.001 0.000 0.238 870 D C 0.589 176.970 176.300 0.136 0.000 1.152 870 D CA 1.874 55.935 54.000 0.103 0.000 0.666 870 D CB -1.236 39.616 40.800 0.085 0.000 1.037 870 D HN 0.916 nan 8.370 nan 0.000 0.423 871 G N -0.600 108.271 108.800 0.118 0.000 2.153 871 G HA2 0.011 3.971 3.960 -0.001 0.000 0.252 871 G HA3 0.011 3.971 3.960 -0.001 0.000 0.252 871 G C 1.413 176.427 174.900 0.189 0.000 0.994 871 G CA 0.873 46.035 45.100 0.103 0.000 0.698 871 G HN 1.762 nan 8.290 nan 0.000 0.521 872 G N -1.045 107.900 108.800 0.241 0.000 2.155 872 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.257 872 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.257 872 G C 0.603 175.692 174.900 0.315 0.000 0.983 872 G CA 1.058 46.354 45.100 0.326 0.000 0.676 872 G HN 1.139 nan 8.290 nan 0.000 0.528 873 N N -0.735 118.145 118.700 0.301 0.000 2.270 873 N HA 0.293 5.032 4.740 -0.001 0.000 0.198 873 N C 0.196 175.822 175.510 0.193 0.000 1.117 873 N CA 0.298 53.496 53.050 0.246 0.000 0.845 873 N CB 0.164 38.812 38.487 0.269 0.000 0.980 873 N HN 0.768 nan 8.380 nan 0.000 0.486 874 H N -0.188 118.927 119.070 0.075 0.000 2.851 874 H HA 0.554 5.109 4.556 -0.001 0.000 0.372 874 H C -1.243 174.111 175.328 0.043 0.000 1.158 874 H CA -0.982 55.097 56.048 0.051 0.000 1.159 874 H CB 1.150 30.948 29.762 0.061 0.000 1.757 874 H HN -0.093 nan 8.280 nan 0.000 0.546 875 M N 4.252 123.514 119.600 -0.564 0.000 2.365 875 M HA 0.436 4.915 4.480 -0.001 0.000 0.287 875 M C -2.212 173.916 176.300 -0.287 0.000 1.154 875 M CA -0.620 54.520 55.300 -0.268 0.000 0.941 875 M CB 2.096 34.550 32.600 -0.243 0.000 1.704 875 M HN 0.594 nan 8.290 nan 0.000 0.479 876 N N 4.643 123.328 118.700 -0.026 0.000 2.321 876 N HA 0.661 5.400 4.740 -0.001 0.000 0.299 876 N C -1.717 173.873 175.510 0.134 0.000 1.048 876 N CA -0.321 52.763 53.050 0.056 0.000 0.836 876 N CB 2.366 40.946 38.487 0.156 0.000 1.269 876 N HN 0.695 nan 8.380 nan 0.000 0.486 877 I N 2.270 122.923 120.570 0.140 0.000 2.478 877 I HA 0.271 4.440 4.170 -0.001 0.000 0.287 877 I C -0.692 175.551 176.117 0.210 0.000 1.042 877 I CA -0.655 60.755 61.300 0.183 0.000 1.067 877 I CB 2.011 40.029 38.000 0.030 0.000 1.233 877 I HN 0.188 nan 8.210 nan 0.000 0.431 878 K N 6.314 126.836 120.400 0.202 0.000 2.339 878 K HA 0.574 4.893 4.320 -0.001 0.000 0.264 878 K C -1.174 175.542 176.600 0.193 0.000 0.986 878 K CA -0.501 55.919 56.287 0.221 0.000 0.866 878 K CB 1.542 34.133 32.500 0.151 0.000 1.103 878 K HN 0.162 nan 8.250 nan 0.000 0.441 879 F N 0.808 120.757 119.950 -0.001 0.000 2.377 879 F HA 0.347 4.874 4.527 -0.001 0.000 0.328 879 F C 1.255 177.083 175.800 0.046 0.000 1.094 879 F CA -1.034 56.973 58.000 0.012 0.000 1.093 879 F CB 1.274 40.195 39.000 -0.132 0.000 1.214 879 F HN 0.652 nan 8.300 nan 0.000 0.518 880 A N 1.325 124.273 122.820 0.214 0.000 2.303 880 A HA 0.536 4.855 4.320 -0.001 0.000 0.217 880 A C 0.941 178.604 177.584 0.131 0.000 1.205 880 A CA 0.346 52.457 52.037 0.124 0.000 0.875 880 A CB -0.968 18.068 19.000 0.060 0.000 0.910 880 A HN 1.407 nan 8.150 nan 0.000 0.501 881 G N -0.069 108.838 108.800 0.178 0.000 2.722 881 G HA2 0.100 4.059 3.960 -0.001 0.000 0.686 881 G HA3 0.100 4.059 3.960 -0.001 0.000 0.686 881 G C -0.129 174.840 174.900 0.114 0.000 1.282 881 G CA -0.271 44.916 45.100 0.144 0.000 0.817 881 G HN 0.893 nan 8.290 nan 0.000 0.605 882 K N 0.000 120.461 120.400 0.102 0.000 0.000 882 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 882 K CA 0.000 56.332 56.287 0.075 0.000 0.000 882 K CB 0.000 32.533 32.500 0.055 0.000 0.000 882 K HN 0.000 nan 8.250 nan 0.000 0.000