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_F 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 0.000 176.602 176.600 0.004 0.000 0.988 818 K CA 0.000 56.289 56.287 0.003 0.000 0.838 818 K CB 0.000 32.502 32.500 0.003 0.000 1.064 819 E N 0.147 120.352 120.200 0.008 0.000 2.395 819 E HA 0.119 4.467 4.350 -0.002 0.000 0.273 819 E C -0.675 175.936 176.600 0.019 0.000 1.206 819 E CA -0.757 55.650 56.400 0.011 0.000 0.899 819 E CB 1.223 30.926 29.700 0.005 0.000 1.405 819 E HN 0.374 nan 8.360 nan 0.000 0.418 820 E N -0.273 119.943 120.200 0.027 0.000 2.684 820 E HA 0.318 4.667 4.350 -0.002 0.000 0.204 820 E C -0.447 176.178 176.600 0.042 0.000 0.900 820 E CA 0.302 56.722 56.400 0.034 0.000 1.481 820 E CB 1.503 31.228 29.700 0.041 0.000 1.468 820 E HN 0.091 nan 8.360 nan 0.000 0.778 821 V N -0.115 119.829 119.914 0.050 0.000 3.112 821 V HA 0.477 4.596 4.120 -0.002 0.000 0.310 821 V C -1.388 174.737 176.094 0.052 0.000 1.364 821 V CA -0.550 61.787 62.300 0.062 0.000 1.058 821 V CB 2.423 34.303 31.823 0.096 0.000 1.079 821 V HN 0.201 nan 8.190 nan 0.000 0.463 822 T N 2.582 117.170 114.554 0.057 0.000 3.031 822 T HA 0.559 4.908 4.350 -0.002 0.000 0.305 822 T C -0.807 173.929 174.700 0.060 0.000 0.985 822 T CA -0.094 62.034 62.100 0.047 0.000 1.008 822 T CB 0.981 69.864 68.868 0.025 0.000 1.005 822 T HN 0.719 nan 8.240 nan 0.000 0.444 823 I N -0.068 120.539 120.570 0.062 0.000 2.336 823 I HA 0.591 4.760 4.170 -0.002 0.000 0.292 823 I C -0.246 175.925 176.117 0.091 0.000 0.991 823 I CA -0.715 60.621 61.300 0.060 0.000 1.227 823 I CB 0.962 38.946 38.000 -0.026 0.000 1.366 823 I HN 0.236 nan 8.210 nan 0.000 0.466 824 K N 6.095 126.518 120.400 0.038 0.000 2.285 824 K HA 0.484 4.803 4.320 -0.002 0.000 0.286 824 K C -0.909 175.696 176.600 0.009 0.000 1.072 824 K CA -0.634 55.632 56.287 -0.034 0.000 0.913 824 K CB 1.828 34.226 32.500 -0.170 0.000 1.067 824 K HN 0.520 nan 8.250 nan 0.000 0.479 825 V N 3.225 123.192 119.914 0.088 0.000 2.435 825 V HA 0.111 4.230 4.120 -0.002 0.000 0.290 825 V C -0.150 176.002 176.094 0.097 0.000 1.030 825 V CA -1.066 61.310 62.300 0.127 0.000 0.881 825 V CB 1.422 33.376 31.823 0.218 0.000 0.983 825 V HN 0.650 nan 8.190 nan 0.000 0.445 826 N N 4.890 123.669 118.700 0.133 0.000 2.448 826 N HA 0.281 5.019 4.740 -0.002 0.000 0.250 826 N C -0.607 175.004 175.510 0.168 0.000 1.136 826 N CA -0.330 52.806 53.050 0.143 0.000 0.953 826 N CB 0.279 38.874 38.487 0.181 0.000 1.251 826 N HN 0.391 nan 8.380 nan 0.000 0.502 827 L N 2.793 124.136 121.223 0.200 0.000 2.397 827 L HA 0.369 4.708 4.340 -0.002 0.000 0.271 827 L C 0.373 177.392 176.870 0.249 0.000 1.148 827 L CA 0.116 55.096 54.840 0.234 0.000 0.825 827 L CB 0.152 42.398 42.059 0.312 0.000 1.117 827 L HN 0.496 nan 8.230 nan 0.000 0.456 828 I N 3.809 124.469 120.570 0.150 0.000 2.540 828 I HA 0.219 4.388 4.170 -0.002 0.000 0.280 828 I C -0.532 175.711 176.117 0.209 0.000 1.083 828 I CA -0.325 61.108 61.300 0.223 0.000 1.080 828 I CB 1.180 39.280 38.000 0.167 0.000 1.205 828 I HN 0.225 nan 8.210 nan 0.000 0.459 829 F N 3.027 123.101 119.950 0.205 0.000 2.378 829 F HA 0.361 4.886 4.527 -0.002 0.000 0.319 829 F C 1.608 177.512 175.800 0.174 0.000 1.155 829 F CA -0.507 57.602 58.000 0.181 0.000 1.157 829 F CB 0.884 39.895 39.000 0.018 0.000 1.252 829 F HN 0.489 nan 8.300 nan 0.000 0.550 830 A N 0.877 123.886 122.820 0.314 0.000 1.992 830 A HA -0.081 4.237 4.320 -0.002 0.000 0.203 830 A C 0.899 178.590 177.584 0.178 0.000 1.420 830 A CA 1.010 53.176 52.037 0.214 0.000 1.302 830 A CB -1.170 17.940 19.000 0.183 0.000 0.726 830 A HN 0.717 nan 8.150 nan 0.000 0.565 831 D N -1.706 118.817 120.400 0.204 0.000 2.856 831 D HA 0.312 4.951 4.640 -0.002 0.000 0.283 831 D C 1.719 178.088 176.300 0.116 0.000 1.051 831 D CA 1.556 55.638 54.000 0.137 0.000 0.965 831 D CB -0.039 40.836 40.800 0.125 0.000 1.201 831 D HN 0.538 nan 8.370 nan 0.000 0.474 832 G N 0.100 108.988 108.800 0.146 0.000 2.313 832 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 832 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 832 G C 0.238 175.216 174.900 0.131 0.000 1.023 832 G CA -0.156 45.016 45.100 0.120 0.000 0.626 832 G HN 0.182 nan 8.290 nan 0.000 0.503 833 K N 2.592 123.066 120.400 0.124 0.000 2.447 833 K HA 0.463 4.782 4.320 -0.002 0.000 0.281 833 K C 1.132 177.846 176.600 0.190 0.000 1.031 833 K CA 0.157 56.497 56.287 0.089 0.000 1.019 833 K CB 0.408 32.898 32.500 -0.016 0.000 0.918 833 K HN 0.603 nan 8.250 nan 0.000 0.476 834 I N -0.563 120.099 120.570 0.153 0.000 3.076 834 I HA 0.487 4.656 4.170 -0.002 0.000 0.313 834 I C -0.605 175.624 176.117 0.186 0.000 1.053 834 I CA -0.997 60.446 61.300 0.239 0.000 1.048 834 I CB 1.478 39.594 38.000 0.192 0.000 1.264 834 I HN 0.497 nan 8.210 nan 0.000 0.498 835 Q N 0.981 120.941 119.800 0.267 0.000 2.284 835 Q HA 0.405 4.744 4.340 -0.002 0.000 0.269 835 Q C -1.117 174.976 176.000 0.155 0.000 1.026 835 Q CA -0.693 55.219 55.803 0.182 0.000 0.831 835 Q CB 2.449 31.313 28.738 0.210 0.000 1.322 835 Q HN 0.774 nan 8.270 nan 0.000 0.419 836 T N -0.841 113.753 114.554 0.065 0.000 2.762 836 T HA 0.713 5.062 4.350 -0.002 0.000 0.303 836 T C 0.207 174.874 174.700 -0.054 0.000 0.977 836 T CA -0.483 61.626 62.100 0.015 0.000 0.961 836 T CB 0.943 69.794 68.868 -0.028 0.000 0.944 836 T HN 0.596 nan 8.240 nan 0.000 0.481 837 A N 2.681 125.456 122.820 -0.075 0.000 2.445 837 A HA 0.772 5.091 4.320 -0.002 0.000 0.270 837 A C 0.295 177.683 177.584 -0.325 0.000 1.495 837 A CA -0.694 51.166 52.037 -0.294 0.000 0.840 837 A CB 0.445 19.146 19.000 -0.499 0.000 1.472 837 A HN 0.901 nan 8.150 nan 0.000 0.541 838 E N -1.383 118.437 120.200 -0.632 0.000 2.597 838 E HA 0.418 4.767 4.350 -0.002 0.000 0.310 838 E C -2.224 174.077 176.600 -0.497 0.000 0.970 838 E CA -0.264 55.920 56.400 -0.361 0.000 0.819 838 E CB 0.849 30.410 29.700 -0.233 0.000 1.267 838 E HN 0.402 nan 8.360 nan 0.000 0.411 839 F N 2.955 122.820 119.950 -0.141 0.000 2.467 839 F HA 0.526 5.052 4.527 -0.001 0.000 0.336 839 F C 0.414 176.155 175.800 -0.100 0.000 1.123 839 F CA -0.676 57.242 58.000 -0.137 0.000 0.964 839 F CB 1.424 40.326 39.000 -0.164 0.000 1.136 839 F HN 0.069 nan 8.300 nan 0.000 0.447 840 K N 1.468 121.916 120.400 0.081 0.000 2.295 840 K HA 0.893 5.212 4.320 -0.002 0.000 0.239 840 K C 0.122 176.743 176.600 0.036 0.000 0.991 840 K CA -0.939 55.373 56.287 0.041 0.000 0.845 840 K CB 2.326 34.832 32.500 0.009 0.000 1.197 840 K HN 0.858 nan 8.250 nan 0.000 0.441 841 G N 0.172 108.990 108.800 0.030 0.000 2.384 841 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.204 841 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.204 841 G C -0.733 174.192 174.900 0.043 0.000 1.237 841 G CA -0.575 44.543 45.100 0.029 0.000 1.060 841 G HN 0.673 nan 8.290 nan 0.000 0.514 842 T N -1.444 113.138 114.554 0.046 0.000 2.897 842 T HA 0.461 4.810 4.350 -0.002 0.000 0.294 842 T C 1.291 176.054 174.700 0.105 0.000 1.004 842 T CA 0.721 62.871 62.100 0.083 0.000 1.106 842 T CB 1.325 70.239 68.868 0.076 0.000 0.949 842 T HN 1.516 nan 8.240 nan 0.000 0.520 843 F N 1.646 121.601 119.950 0.009 0.000 2.094 843 F HA -0.319 4.207 4.527 -0.002 0.000 0.296 843 F C 2.135 177.934 175.800 -0.003 0.000 1.070 843 F CA 2.551 60.555 58.000 0.006 0.000 1.255 843 F CB -0.165 38.844 39.000 0.015 0.000 1.000 843 F HN 0.811 nan 8.300 nan 0.000 0.490 844 E N 0.172 120.434 120.200 0.103 0.000 2.008 844 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 844 E C 2.227 178.796 176.600 -0.052 0.000 0.986 844 E CA 1.377 57.804 56.400 0.044 0.000 0.807 844 E CB -0.471 29.297 29.700 0.113 0.000 0.766 844 E HN 0.317 nan 8.360 nan 0.000 0.450 845 E N 0.665 120.852 120.200 -0.021 0.000 2.021 845 E HA -0.253 4.096 4.350 -0.002 0.000 0.200 845 E C 1.876 178.416 176.600 -0.099 0.000 1.015 845 E CA 1.325 57.703 56.400 -0.037 0.000 0.824 845 E CB -0.920 28.778 29.700 -0.003 0.000 0.762 845 E HN 0.297 nan 8.360 nan 0.000 0.454 846 A N 0.371 123.127 122.820 -0.106 0.000 1.891 846 A HA -0.349 3.970 4.320 -0.002 0.000 0.221 846 A C 2.424 179.789 177.584 -0.364 0.000 1.394 846 A CA 3.780 55.717 52.037 -0.168 0.000 0.730 846 A CB -1.667 17.248 19.000 -0.141 0.000 0.845 846 A HN 0.443 nan 8.150 nan 0.000 0.471 847 T N 0.253 114.516 114.554 -0.484 0.000 2.736 847 T HA -0.261 4.088 4.350 -0.002 0.000 0.265 847 T C 1.960 176.373 174.700 -0.478 0.000 1.031 847 T CA 2.592 64.329 62.100 -0.604 0.000 1.155 847 T CB -0.702 67.773 68.868 -0.655 0.000 0.849 847 T HN 0.872 nan 8.240 nan 0.000 0.471 848 A N 1.173 123.831 122.820 -0.270 0.000 2.014 848 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 848 A C 2.330 179.792 177.584 -0.203 0.000 1.163 848 A CA 1.013 52.975 52.037 -0.125 0.000 0.652 848 A CB -0.162 18.800 19.000 -0.063 0.000 0.808 848 A HN 0.440 nan 8.150 nan 0.000 0.449 849 E N 0.262 120.269 120.200 -0.321 0.000 2.051 849 E HA -0.049 4.300 4.350 -0.002 0.000 0.189 849 E C 2.299 178.480 176.600 -0.697 0.000 0.979 849 E CA 1.081 57.299 56.400 -0.303 0.000 0.803 849 E CB -0.860 28.794 29.700 -0.077 0.000 0.761 849 E HN 0.521 nan 8.360 nan 0.000 0.451 850 A N 0.761 122.778 122.820 -1.338 0.000 1.997 850 A HA -0.222 4.097 4.320 -0.002 0.000 0.221 850 A C 1.774 178.854 177.584 -0.839 0.000 1.172 850 A CA 1.598 52.632 52.037 -1.671 0.000 0.645 850 A CB -0.657 17.493 19.000 -1.416 0.000 0.813 850 A HN 0.252 nan 8.150 nan 0.000 0.454 851 Y N -1.762 118.278 120.300 -0.434 0.000 2.479 851 Y HA 0.158 4.708 4.550 -0.001 0.000 0.283 851 Y C 2.360 178.156 175.900 -0.174 0.000 1.109 851 Y CA 0.767 58.676 58.100 -0.319 0.000 1.239 851 Y CB -0.214 38.042 38.460 -0.341 0.000 1.108 851 Y HN 0.275 nan 8.280 nan 0.000 0.548 852 R N -0.558 119.934 120.500 -0.014 0.000 2.115 852 R HA -0.207 4.132 4.340 -0.002 0.000 0.230 852 R C 1.997 178.340 176.300 0.071 0.000 1.111 852 R CA 1.283 57.403 56.100 0.032 0.000 0.976 852 R CB -0.553 29.762 30.300 0.024 0.000 0.870 852 R HN 0.441 nan 8.270 nan 0.000 0.445 853 Y N 0.335 120.615 120.300 -0.034 0.000 2.181 853 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 853 Y C 2.132 178.062 175.900 0.050 0.000 1.146 853 Y CA 1.786 59.931 58.100 0.074 0.000 1.164 853 Y CB -0.152 38.483 38.460 0.291 0.000 0.982 853 Y HN 0.196 nan 8.280 nan 0.000 0.515 854 A N -0.291 122.512 122.820 -0.028 0.000 2.015 854 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 854 A C 1.729 179.255 177.584 -0.097 0.000 1.163 854 A CA 1.789 53.728 52.037 -0.163 0.000 0.646 854 A CB -0.524 18.224 19.000 -0.420 0.000 0.806 854 A HN 0.558 nan 8.150 nan 0.000 0.448 855 D N -0.743 119.658 120.400 0.002 0.000 2.289 855 D HA -0.025 4.614 4.640 -0.002 0.000 0.207 855 D C 1.756 178.082 176.300 0.043 0.000 0.966 855 D CA 0.582 54.642 54.000 0.099 0.000 0.868 855 D CB 0.020 40.885 40.800 0.109 0.000 0.943 855 D HN 0.396 nan 8.370 nan 0.000 0.514 856 L N 0.863 122.060 121.223 -0.044 0.000 2.023 856 L HA -0.053 4.286 4.340 -0.002 0.000 0.205 856 L C 2.189 178.979 176.870 -0.132 0.000 1.073 856 L CA 1.296 56.086 54.840 -0.084 0.000 0.745 856 L CB -0.560 41.422 42.059 -0.129 0.000 0.900 856 L HN -0.080 nan 8.230 nan 0.000 0.435 857 L N -0.366 120.709 121.223 -0.247 0.000 1.989 857 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 857 L C 2.755 179.590 176.870 -0.058 0.000 1.071 857 L CA 1.330 56.013 54.840 -0.262 0.000 0.749 857 L CB -1.466 40.284 42.059 -0.514 0.000 0.890 857 L HN 0.395 nan 8.230 nan 0.000 0.431 858 A N 1.435 124.390 122.820 0.226 0.000 1.942 858 A HA -0.331 3.988 4.320 -0.002 0.000 0.227 858 A C 2.033 179.686 177.584 0.115 0.000 1.445 858 A CA 2.808 55.000 52.037 0.257 0.000 0.704 858 A CB -0.936 18.250 19.000 0.311 0.000 0.841 858 A HN 0.592 nan 8.150 nan 0.000 0.495 859 K N -1.247 119.187 120.400 0.057 0.000 2.675 859 K HA 0.162 4.481 4.320 -0.002 0.000 0.194 859 K C 0.382 176.997 176.600 0.025 0.000 1.029 859 K CA 0.941 57.252 56.287 0.039 0.000 0.980 859 K CB -0.173 32.343 32.500 0.026 0.000 0.803 859 K HN 0.320 nan 8.250 nan 0.000 0.493 860 V N 0.085 120.011 119.914 0.020 0.000 3.968 860 V HA 0.019 4.138 4.120 -0.002 0.000 0.298 860 V C -1.393 174.707 176.094 0.010 0.000 1.699 860 V CA -0.431 61.873 62.300 0.008 0.000 1.282 860 V CB 0.425 32.238 31.823 -0.017 0.000 0.994 860 V HN 0.297 nan 8.190 nan 0.000 0.402 861 N N 0.674 119.390 118.700 0.027 0.000 2.238 861 N HA 0.642 5.381 4.740 -0.002 0.000 0.302 861 N C 0.420 176.057 175.510 0.212 0.000 1.072 861 N CA 0.337 53.434 53.050 0.079 0.000 0.792 861 N CB 1.860 40.269 38.487 -0.130 0.000 1.425 861 N HN 0.181 nan 8.380 nan 0.000 0.478 862 G N 0.134 109.057 108.800 0.204 0.000 2.466 862 G HA2 0.022 3.981 3.960 -0.002 0.000 0.279 862 G HA3 0.022 3.981 3.960 -0.002 0.000 0.279 862 G C 0.216 175.295 174.900 0.298 0.000 1.410 862 G CA -0.036 45.187 45.100 0.206 0.000 1.065 862 G HN 0.392 nan 8.290 nan 0.000 0.547 863 E N -1.106 119.195 120.200 0.167 0.000 2.376 863 E HA 0.379 4.728 4.350 -0.002 0.000 0.254 863 E C -0.754 175.885 176.600 0.066 0.000 1.213 863 E CA 0.019 56.481 56.400 0.102 0.000 0.945 863 E CB 1.180 30.859 29.700 -0.036 0.000 1.057 863 E HN 0.472 nan 8.360 nan 0.000 0.479 864 Y N -3.120 117.080 120.300 -0.167 0.000 2.625 864 Y HA 0.590 5.139 4.550 -0.001 0.000 0.338 864 Y C -0.734 175.103 175.900 -0.104 0.000 1.123 864 Y CA -0.940 56.968 58.100 -0.320 0.000 1.046 864 Y CB 1.094 39.040 38.460 -0.857 0.000 1.299 864 Y HN 0.131 nan 8.280 nan 0.000 0.464 865 T N 2.755 117.375 114.554 0.110 0.000 2.888 865 T HA 0.315 4.664 4.350 -0.002 0.000 0.284 865 T C -1.156 173.729 174.700 0.309 0.000 1.017 865 T CA -0.610 61.549 62.100 0.097 0.000 1.022 865 T CB 0.825 69.706 68.868 0.022 0.000 1.013 865 T HN 0.796 nan 8.240 nan 0.000 0.465 866 W N 1.953 123.282 121.300 0.048 0.000 1.683 866 W HA 0.409 5.068 4.660 -0.002 0.000 0.295 866 W C -0.713 175.847 176.519 0.068 0.000 0.865 866 W CA -1.333 56.075 57.345 0.104 0.000 2.079 866 W CB -0.908 28.695 29.460 0.240 0.000 2.263 866 W HN 0.545 nan 8.180 nan 0.000 0.427 867 D N 2.595 123.096 120.400 0.168 0.000 2.601 867 D HA 0.061 4.700 4.640 -0.002 0.000 0.229 867 D C -0.221 176.192 176.300 0.190 0.000 1.140 867 D CA 1.038 55.100 54.000 0.104 0.000 0.862 867 D CB 0.972 41.800 40.800 0.046 0.000 1.192 867 D HN 0.323 nan 8.370 nan 0.000 0.480 868 L N 2.814 124.132 121.223 0.158 0.000 2.356 868 L HA 0.291 4.629 4.340 -0.002 0.000 0.277 868 L C 0.165 177.072 176.870 0.062 0.000 0.996 868 L CA -1.094 53.848 54.840 0.169 0.000 0.822 868 L CB 1.606 43.822 42.059 0.261 0.000 1.256 868 L HN 0.548 nan 8.230 nan 0.000 0.413 869 E N 1.752 121.931 120.200 -0.036 0.000 2.558 869 E HA -0.066 4.283 4.350 -0.002 0.000 0.255 869 E C -0.432 176.194 176.600 0.043 0.000 0.968 869 E CA -0.363 55.996 56.400 -0.069 0.000 0.939 869 E CB 0.752 30.377 29.700 -0.125 0.000 0.921 869 E HN 0.468 nan 8.360 nan 0.000 0.477 870 D N 2.554 122.981 120.400 0.045 0.000 2.370 870 D HA 0.182 4.821 4.640 -0.002 0.000 0.235 870 D C 1.226 177.578 176.300 0.086 0.000 1.228 870 D CA 2.110 56.154 54.000 0.072 0.000 0.884 870 D CB 0.563 41.389 40.800 0.043 0.000 1.201 870 D HN 0.735 nan 8.370 nan 0.000 0.456 871 G N 0.103 108.953 108.800 0.084 0.000 2.358 871 G HA2 -0.187 3.771 3.960 -0.002 0.000 0.224 871 G HA3 -0.187 3.771 3.960 -0.002 0.000 0.224 871 G C 1.150 176.164 174.900 0.190 0.000 1.073 871 G CA 0.465 45.614 45.100 0.081 0.000 0.635 871 G HN 1.629 nan 8.290 nan 0.000 0.509 872 G N -0.285 108.694 108.800 0.299 0.000 2.162 872 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.260 872 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.260 872 G C 0.332 175.437 174.900 0.342 0.000 0.976 872 G CA 1.129 46.508 45.100 0.466 0.000 0.655 872 G HN 1.511 nan 8.290 nan 0.000 0.533 873 N N 0.121 119.004 118.700 0.304 0.000 2.376 873 N HA 0.387 5.126 4.740 -0.002 0.000 0.249 873 N C -0.160 175.493 175.510 0.239 0.000 1.140 873 N CA 0.292 53.478 53.050 0.227 0.000 0.870 873 N CB 0.255 38.877 38.487 0.224 0.000 1.124 873 N HN 0.756 nan 8.380 nan 0.000 0.505 874 H N -0.379 118.737 119.070 0.075 0.000 3.726 874 H HA 0.118 4.673 4.556 -0.001 0.000 0.461 874 H C -0.922 174.445 175.328 0.065 0.000 1.716 874 H CA -0.411 55.675 56.048 0.064 0.000 1.671 874 H CB 0.079 29.882 29.762 0.067 0.000 2.489 874 H HN -0.061 nan 8.280 nan 0.000 0.539 875 M N 2.149 121.906 119.600 0.263 0.000 2.082 875 M HA 0.285 4.764 4.480 -0.002 0.000 0.218 875 M C 0.037 176.476 176.300 0.231 0.000 1.175 875 M CA -0.284 55.125 55.300 0.181 0.000 0.985 875 M CB 0.522 33.147 32.600 0.042 0.000 1.250 875 M HN 0.595 nan 8.290 nan 0.000 0.547 876 N N -0.007 118.799 118.700 0.176 0.000 2.716 876 N HA 0.363 5.102 4.740 -0.002 0.000 0.245 876 N C -1.555 174.025 175.510 0.116 0.000 1.495 876 N CA -0.182 52.963 53.050 0.158 0.000 0.759 876 N CB 0.643 39.210 38.487 0.133 0.000 1.261 876 N HN 0.363 nan 8.380 nan 0.000 0.515 877 I N 1.116 121.715 120.570 0.047 0.000 2.634 877 I HA 0.102 4.271 4.170 -0.002 0.000 0.284 877 I C 0.213 176.240 176.117 -0.149 0.000 1.124 877 I CA 0.308 61.543 61.300 -0.107 0.000 1.417 877 I CB 0.531 38.273 38.000 -0.429 0.000 1.396 877 I HN 0.047 nan 8.210 nan 0.000 0.571 878 K N 6.207 126.462 120.400 -0.242 0.000 2.578 878 K HA 0.479 4.798 4.320 -0.002 0.000 0.250 878 K C -1.342 175.133 176.600 -0.210 0.000 0.955 878 K CA -0.513 55.714 56.287 -0.100 0.000 0.825 878 K CB 1.577 34.085 32.500 0.014 0.000 1.151 878 K HN 0.205 nan 8.250 nan 0.000 0.432 879 F N 1.461 121.383 119.950 -0.047 0.000 2.408 879 F HA 0.729 5.255 4.527 -0.002 0.000 0.325 879 F C 0.386 176.208 175.800 0.036 0.000 1.082 879 F CA -0.666 57.329 58.000 -0.008 0.000 1.032 879 F CB 1.715 40.635 39.000 -0.134 0.000 1.259 879 F HN 0.530 nan 8.300 nan 0.000 0.503 880 A N 0.731 123.710 122.820 0.265 0.000 2.547 880 A HA 0.547 4.866 4.320 -0.002 0.000 0.300 880 A C -0.321 177.348 177.584 0.141 0.000 1.061 880 A CA -0.291 51.848 52.037 0.170 0.000 0.808 880 A CB 0.577 19.643 19.000 0.109 0.000 1.304 880 A HN 1.817 nan 8.150 nan 0.000 0.393 881 G N 2.308 111.181 108.800 0.123 0.000 2.734 881 G HA2 0.130 4.089 3.960 -0.002 0.000 0.277 881 G HA3 0.130 4.089 3.960 -0.002 0.000 0.277 881 G C -0.116 174.848 174.900 0.106 0.000 1.099 881 G CA 0.370 45.527 45.100 0.095 0.000 1.218 881 G HN 1.922 nan 8.290 nan 0.000 0.554 882 K N 0.000 120.463 120.400 0.104 0.000 0.000 882 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 882 K CA 0.000 56.344 56.287 0.094 0.000 0.000 882 K CB 0.000 32.552 32.500 0.087 0.000 0.000 882 K HN 0.000 nan 8.250 nan 0.000 0.000