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 1mhh_1_E DATA FIRST_RESID 820 DATA SEQUENCE EVTIKVNLIF ADGKIQTAEF KGTFEEATAE AYRYAALLAK VNGEWTADLE DATA SEQUENCE DGGNHMNIKF AGK 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 820 E HA 0.000 nan 4.350 nan 0.000 0.291 820 E C 0.000 176.632 176.600 0.054 0.000 1.382 820 E CA 0.000 56.426 56.400 0.043 0.000 0.976 820 E CB 0.000 29.717 29.700 0.028 0.000 0.812 821 V N -0.658 119.297 119.914 0.068 0.000 3.145 821 V HA 0.885 5.005 4.120 -0.000 0.000 0.311 821 V C -0.240 175.888 176.094 0.056 0.000 1.238 821 V CA -0.619 61.731 62.300 0.084 0.000 1.066 821 V CB 2.351 34.271 31.823 0.163 0.000 1.144 821 V HN 0.420 nan 8.190 nan 0.000 0.465 822 T N 1.943 116.534 114.554 0.061 0.000 3.066 822 T HA 0.562 4.911 4.350 -0.000 0.000 0.318 822 T C -0.537 174.192 174.700 0.048 0.000 0.979 822 T CA 0.019 62.141 62.100 0.037 0.000 1.025 822 T CB 0.568 69.448 68.868 0.021 0.000 1.002 822 T HN 0.639 nan 8.240 nan 0.000 0.453 823 I N 3.557 124.146 120.570 0.031 0.000 2.337 823 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 823 I C 0.521 176.681 176.117 0.072 0.000 1.046 823 I CA -0.456 60.855 61.300 0.018 0.000 1.324 823 I CB 0.724 38.658 38.000 -0.111 0.000 1.409 823 I HN 0.280 nan 8.210 nan 0.000 0.494 824 K N 5.979 126.428 120.400 0.082 0.000 2.248 824 K HA 0.547 4.867 4.320 -0.000 0.000 0.281 824 K C -0.920 175.715 176.600 0.058 0.000 1.054 824 K CA -0.525 55.825 56.287 0.105 0.000 0.903 824 K CB 1.865 34.471 32.500 0.176 0.000 1.077 824 K HN 0.322 nan 8.250 nan 0.000 0.474 825 V N 2.897 122.844 119.914 0.055 0.000 2.555 825 V HA 0.230 4.350 4.120 -0.000 0.000 0.302 825 V C -0.360 175.752 176.094 0.031 0.000 1.038 825 V CA -1.037 61.260 62.300 -0.006 0.000 0.887 825 V CB 1.757 33.658 31.823 0.131 0.000 0.991 825 V HN 0.760 nan 8.190 nan 0.000 0.434 826 N N 3.665 122.352 118.700 -0.022 0.000 2.444 826 N HA 0.532 5.272 4.740 -0.000 0.000 0.262 826 N C -1.095 174.417 175.510 0.004 0.000 0.974 826 N CA -0.562 52.514 53.050 0.044 0.000 0.933 826 N CB 1.283 39.823 38.487 0.088 0.000 1.137 826 N HN 0.547 nan 8.380 nan 0.000 0.498 827 L N 4.765 125.999 121.223 0.019 0.000 2.270 827 L HA 0.421 4.761 4.340 -0.000 0.000 0.286 827 L C -0.405 176.317 176.870 -0.247 0.000 1.059 827 L CA -0.366 54.423 54.840 -0.084 0.000 0.839 827 L CB 0.264 42.312 42.059 -0.017 0.000 1.221 827 L HN 0.434 nan 8.230 nan 0.000 0.431 828 I N 3.210 123.666 120.570 -0.191 0.000 2.307 828 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 828 I C -0.112 175.951 176.117 -0.089 0.000 1.021 828 I CA -0.280 60.967 61.300 -0.090 0.000 1.224 828 I CB 0.402 38.403 38.000 0.001 0.000 1.376 828 I HN 0.306 nan 8.210 nan 0.000 0.470 829 F N 3.232 123.308 119.950 0.209 0.000 2.370 829 F HA 0.414 4.941 4.527 -0.000 0.000 0.319 829 F C 1.678 177.565 175.800 0.146 0.000 1.129 829 F CA -0.250 57.862 58.000 0.188 0.000 1.109 829 F CB 0.828 39.858 39.000 0.052 0.000 1.262 829 F HN 0.510 nan 8.300 nan 0.000 0.534 830 A N 0.792 123.821 122.820 0.348 0.000 1.903 830 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 830 A C 1.733 179.413 177.584 0.161 0.000 1.191 830 A CA 2.281 54.446 52.037 0.213 0.000 0.638 830 A CB -1.266 17.841 19.000 0.180 0.000 0.823 830 A HN 0.877 nan 8.150 nan 0.000 0.451 831 D N -2.400 118.093 120.400 0.155 0.000 2.351 831 D HA 0.242 4.882 4.640 -0.000 0.000 0.216 831 D C 1.268 177.635 176.300 0.111 0.000 0.968 831 D CA 1.399 55.462 54.000 0.104 0.000 0.899 831 D CB -0.466 40.375 40.800 0.068 0.000 0.907 831 D HN 0.956 nan 8.370 nan 0.000 0.514 832 G N -0.472 108.419 108.800 0.152 0.000 2.232 832 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 832 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 832 G C 0.309 175.302 174.900 0.154 0.000 0.996 832 G CA -0.016 45.163 45.100 0.131 0.000 0.626 832 G HN 0.450 nan 8.290 nan 0.000 0.509 833 K N 0.282 120.790 120.400 0.180 0.000 2.440 833 K HA 0.495 4.815 4.320 -0.000 0.000 0.270 833 K C 0.087 176.865 176.600 0.298 0.000 0.980 833 K CA 0.515 56.916 56.287 0.189 0.000 0.953 833 K CB 0.606 33.184 32.500 0.131 0.000 0.925 833 K HN 0.351 nan 8.250 nan 0.000 0.497 834 I N 1.663 122.375 120.570 0.236 0.000 2.582 834 I HA 0.182 4.351 4.170 -0.000 0.000 0.292 834 I C -0.576 175.678 176.117 0.229 0.000 1.066 834 I CA -0.703 60.737 61.300 0.233 0.000 1.053 834 I CB 2.196 40.279 38.000 0.138 0.000 1.241 834 I HN 0.471 nan 8.210 nan 0.000 0.421 835 Q N 3.187 123.152 119.800 0.275 0.000 2.377 835 Q HA 0.611 4.950 4.340 -0.000 0.000 0.271 835 Q C -0.836 175.255 176.000 0.152 0.000 1.077 835 Q CA -0.857 55.082 55.803 0.227 0.000 0.820 835 Q CB 3.037 31.981 28.738 0.342 0.000 1.347 835 Q HN 0.731 nan 8.270 nan 0.000 0.444 836 T N -1.747 112.866 114.554 0.098 0.000 2.863 836 T HA 0.903 5.253 4.350 -0.000 0.000 0.285 836 T C -0.775 173.926 174.700 0.002 0.000 1.009 836 T CA -0.732 61.406 62.100 0.063 0.000 0.989 836 T CB 1.799 70.699 68.868 0.053 0.000 1.004 836 T HN 0.623 nan 8.240 nan 0.000 0.455 837 A N 1.981 124.779 122.820 -0.037 0.000 2.527 837 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 837 A C -1.022 176.389 177.584 -0.287 0.000 1.117 837 A CA -1.005 50.894 52.037 -0.231 0.000 0.723 837 A CB 1.535 20.318 19.000 -0.361 0.000 1.313 837 A HN 0.879 nan 8.150 nan 0.000 0.411 838 E N -0.061 119.823 120.200 -0.528 0.000 2.272 838 E HA 0.582 4.932 4.350 -0.000 0.000 0.269 838 E C -1.936 174.245 176.600 -0.699 0.000 0.877 838 E CA -0.242 55.923 56.400 -0.391 0.000 0.755 838 E CB 2.186 31.761 29.700 -0.208 0.000 1.192 838 E HN 0.439 nan 8.360 nan 0.000 0.422 839 F N 1.400 121.262 119.950 -0.147 0.000 2.520 839 F HA 0.450 4.977 4.527 -0.000 0.000 0.322 839 F C 0.222 175.950 175.800 -0.120 0.000 1.103 839 F CA -0.846 57.060 58.000 -0.155 0.000 0.926 839 F CB 1.658 40.539 39.000 -0.198 0.000 1.154 839 F HN 0.053 nan 8.300 nan 0.000 0.453 840 K N 1.466 121.891 120.400 0.041 0.000 2.267 840 K HA 0.910 5.230 4.320 -0.000 0.000 0.246 840 K C -0.061 176.551 176.600 0.021 0.000 0.954 840 K CA -1.008 55.289 56.287 0.016 0.000 0.824 840 K CB 2.420 34.913 32.500 -0.011 0.000 1.167 840 K HN 0.881 nan 8.250 nan 0.000 0.431 841 G N 0.049 108.860 108.800 0.019 0.000 2.302 841 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.276 841 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.276 841 G C -0.924 173.996 174.900 0.034 0.000 1.316 841 G CA -0.816 44.297 45.100 0.021 0.000 0.988 841 G HN 0.522 nan 8.290 nan 0.000 0.479 842 T N -0.448 114.129 114.554 0.039 0.000 2.900 842 T HA 0.353 4.703 4.350 -0.000 0.000 0.307 842 T C 1.500 176.252 174.700 0.087 0.000 1.065 842 T CA 0.861 63.006 62.100 0.075 0.000 1.105 842 T CB 0.224 69.133 68.868 0.070 0.000 0.979 842 T HN 0.914 nan 8.240 nan 0.000 0.544 843 F N 2.649 122.602 119.950 0.004 0.000 2.192 843 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 843 F C 1.937 177.732 175.800 -0.008 0.000 1.079 843 F CA 1.997 59.996 58.000 -0.002 0.000 1.303 843 F CB -0.015 38.987 39.000 0.004 0.000 1.024 843 F HN 0.730 nan 8.300 nan 0.000 0.494 844 E N -0.076 120.204 120.200 0.133 0.000 2.028 844 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 844 E C 2.180 178.756 176.600 -0.039 0.000 0.988 844 E CA 1.370 57.808 56.400 0.063 0.000 0.799 844 E CB -0.453 29.308 29.700 0.101 0.000 0.755 844 E HN 0.273 nan 8.360 nan 0.000 0.447 845 E N 0.378 120.563 120.200 -0.026 0.000 2.072 845 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 845 E C 2.055 178.590 176.600 -0.107 0.000 0.985 845 E CA 1.093 57.468 56.400 -0.042 0.000 0.801 845 E CB -0.287 29.409 29.700 -0.007 0.000 0.750 845 E HN 0.237 nan 8.360 nan 0.000 0.452 846 A N 0.404 123.143 122.820 -0.135 0.000 1.902 846 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 846 A C 2.434 179.789 177.584 -0.382 0.000 1.181 846 A CA 2.138 54.073 52.037 -0.170 0.000 0.623 846 A CB -0.825 18.095 19.000 -0.132 0.000 0.818 846 A HN 0.252 nan 8.150 nan 0.000 0.443 847 T N 0.156 114.416 114.554 -0.490 0.000 2.777 847 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 847 T C 2.240 176.570 174.700 -0.617 0.000 1.040 847 T CA 1.410 63.109 62.100 -0.668 0.000 1.141 847 T CB -0.420 68.079 68.868 -0.615 0.000 0.868 847 T HN 0.591 nan 8.240 nan 0.000 0.444 848 A N 1.789 124.447 122.820 -0.271 0.000 1.877 848 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 848 A C 2.209 179.688 177.584 -0.175 0.000 1.186 848 A CA 1.618 53.611 52.037 -0.075 0.000 0.620 848 A CB -0.584 18.414 19.000 -0.003 0.000 0.822 848 A HN 0.550 nan 8.150 nan 0.000 0.443 849 E N -0.309 119.734 120.200 -0.261 0.000 2.085 849 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 849 E C 2.331 178.545 176.600 -0.643 0.000 0.994 849 E CA 1.010 57.243 56.400 -0.278 0.000 0.801 849 E CB -0.312 29.311 29.700 -0.128 0.000 0.743 849 E HN 0.633 nan 8.360 nan 0.000 0.453 850 A N 0.771 122.888 122.820 -1.172 0.000 1.902 850 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 850 A C 1.866 179.059 177.584 -0.651 0.000 1.181 850 A CA 1.370 52.554 52.037 -1.421 0.000 0.623 850 A CB -0.772 17.447 19.000 -1.302 0.000 0.818 850 A HN 0.242 nan 8.150 nan 0.000 0.443 851 Y N 0.067 120.141 120.300 -0.377 0.000 2.242 851 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 851 Y C 2.598 178.383 175.900 -0.192 0.000 1.137 851 Y CA 1.258 59.207 58.100 -0.252 0.000 1.181 851 Y CB -0.504 37.942 38.460 -0.023 0.000 0.989 851 Y HN 0.271 nan 8.280 nan 0.000 0.527 852 R N -1.410 119.108 120.500 0.029 0.000 2.092 852 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 852 R C 2.084 178.408 176.300 0.041 0.000 1.119 852 R CA 1.543 57.678 56.100 0.057 0.000 0.970 852 R CB -0.851 29.486 30.300 0.062 0.000 0.864 852 R HN 0.414 nan 8.270 nan 0.000 0.440 853 Y N 1.459 121.686 120.300 -0.122 0.000 2.224 853 Y HA -0.233 4.317 4.550 -0.000 0.000 0.289 853 Y C 2.405 178.250 175.900 -0.092 0.000 1.146 853 Y CA 1.352 59.426 58.100 -0.043 0.000 1.182 853 Y CB -0.075 38.425 38.460 0.066 0.000 0.983 853 Y HN 0.074 nan 8.280 nan 0.000 0.524 854 A N 0.414 123.073 122.820 -0.269 0.000 1.902 854 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 854 A C 2.364 179.681 177.584 -0.444 0.000 1.181 854 A CA 1.796 53.479 52.037 -0.589 0.000 0.623 854 A CB -1.450 16.617 19.000 -1.556 0.000 0.818 854 A HN 0.587 nan 8.150 nan 0.000 0.443 855 A N -0.636 122.069 122.820 -0.191 0.000 1.933 855 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 855 A C 2.112 179.734 177.584 0.064 0.000 1.175 855 A CA 1.732 53.862 52.037 0.156 0.000 0.628 855 A CB -0.572 18.559 19.000 0.218 0.000 0.814 855 A HN 0.646 nan 8.150 nan 0.000 0.444 856 L N -0.156 121.037 121.223 -0.050 0.000 2.017 856 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 856 L C 2.198 178.987 176.870 -0.135 0.000 1.073 856 L CA 1.736 56.525 54.840 -0.086 0.000 0.745 856 L CB -0.512 41.466 42.059 -0.135 0.000 0.894 856 L HN 0.406 nan 8.230 nan 0.000 0.432 857 L N -0.827 120.248 121.223 -0.246 0.000 2.291 857 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 857 L C 2.552 179.342 176.870 -0.133 0.000 1.120 857 L CA 0.733 55.407 54.840 -0.277 0.000 0.799 857 L CB -0.873 40.902 42.059 -0.472 0.000 0.925 857 L HN 0.356 nan 8.230 nan 0.000 0.446 858 A N 0.504 123.391 122.820 0.112 0.000 1.969 858 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 858 A C 2.187 179.875 177.584 0.173 0.000 1.169 858 A CA 1.214 53.442 52.037 0.318 0.000 0.635 858 A CB -0.288 19.035 19.000 0.539 0.000 0.810 858 A HN 0.328 nan 8.150 nan 0.000 0.445 859 K N -0.927 119.529 120.400 0.092 0.000 2.442 859 K HA -0.040 4.280 4.320 -0.000 0.000 0.199 859 K C 1.262 177.881 176.600 0.030 0.000 1.044 859 K CA 1.256 57.577 56.287 0.057 0.000 0.941 859 K CB -0.100 32.418 32.500 0.029 0.000 0.759 859 K HN 0.391 nan 8.250 nan 0.000 0.472 860 V N -0.541 119.379 119.914 0.010 0.000 3.294 860 V HA 0.069 4.189 4.120 -0.000 0.000 0.255 860 V C 0.316 176.406 176.094 -0.007 0.000 1.528 860 V CA 0.033 62.324 62.300 -0.015 0.000 1.086 860 V CB 0.403 32.188 31.823 -0.062 0.000 0.906 860 V HN 0.185 nan 8.190 nan 0.000 0.433 861 N N 1.226 119.923 118.700 -0.005 0.000 2.236 861 N HA 0.345 5.084 4.740 -0.000 0.000 0.196 861 N C 0.887 176.545 175.510 0.246 0.000 1.114 861 N CA 1.016 54.091 53.050 0.041 0.000 0.859 861 N CB 1.297 39.646 38.487 -0.229 0.000 0.982 861 N HN 0.721 nan 8.380 nan 0.000 0.493 862 G N 1.348 110.302 108.800 0.255 0.000 2.660 862 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.247 862 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.247 862 G C -0.840 174.301 174.900 0.402 0.000 1.328 862 G CA -0.765 44.502 45.100 0.277 0.000 0.884 862 G HN 0.234 nan 8.290 nan 0.000 0.531 863 E N 0.195 120.536 120.200 0.236 0.000 2.404 863 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 863 E C 0.407 177.096 176.600 0.149 0.000 1.074 863 E CA 0.633 57.102 56.400 0.115 0.000 0.917 863 E CB 0.570 30.247 29.700 -0.038 0.000 0.965 863 E HN 0.601 nan 8.360 nan 0.000 0.433 864 W N 0.197 121.426 121.300 -0.117 0.000 3.031 864 W HA 0.524 5.184 4.660 -0.000 0.000 0.337 864 W C -1.027 175.353 176.519 -0.231 0.000 1.187 864 W CA -1.083 56.076 57.345 -0.311 0.000 1.166 864 W CB 0.538 29.573 29.460 -0.708 0.000 1.437 864 W HN 0.480 nan 8.180 nan 0.000 0.551 865 T N -0.766 113.794 114.554 0.010 0.000 2.893 865 T HA 0.779 5.129 4.350 -0.000 0.000 0.291 865 T C -0.901 173.864 174.700 0.109 0.000 1.028 865 T CA -0.592 61.496 62.100 -0.020 0.000 0.995 865 T CB 1.996 70.832 68.868 -0.053 0.000 1.051 865 T HN 0.893 nan 8.240 nan 0.000 0.470 866 A N 2.273 125.178 122.820 0.142 0.000 2.365 866 A HA 0.829 5.149 4.320 -0.000 0.000 0.318 866 A C -1.115 176.526 177.584 0.096 0.000 1.091 866 A CA -0.910 51.226 52.037 0.166 0.000 0.763 866 A CB 1.204 20.432 19.000 0.380 0.000 1.248 866 A HN 1.070 nan 8.150 nan 0.000 0.442 867 D N 0.939 121.374 120.400 0.057 0.000 2.896 867 D HA 0.535 5.175 4.640 -0.000 0.000 0.241 867 D C -0.907 175.415 176.300 0.037 0.000 1.188 867 D CA -0.382 53.647 54.000 0.049 0.000 0.879 867 D CB 0.820 41.641 40.800 0.036 0.000 1.553 867 D HN 0.376 nan 8.370 nan 0.000 0.515 868 L N 1.140 122.403 121.223 0.066 0.000 2.399 868 L HA 0.637 4.977 4.340 -0.000 0.000 0.265 868 L C 0.486 177.412 176.870 0.093 0.000 1.089 868 L CA -0.455 54.429 54.840 0.074 0.000 0.802 868 L CB 1.135 43.267 42.059 0.122 0.000 1.180 868 L HN 0.557 nan 8.230 nan 0.000 0.454 869 E N -0.351 119.923 120.200 0.124 0.000 2.425 869 E HA 0.131 4.481 4.350 -0.000 0.000 0.272 869 E C -1.404 175.297 176.600 0.168 0.000 1.061 869 E CA -0.897 55.594 56.400 0.152 0.000 0.877 869 E CB 1.161 30.994 29.700 0.221 0.000 1.590 869 E HN 0.548 nan 8.360 nan 0.000 0.462 870 D N 0.076 120.556 120.400 0.133 0.000 2.737 870 D HA -0.177 4.462 4.640 -0.000 0.000 0.238 870 D C 0.622 176.983 176.300 0.102 0.000 1.157 870 D CA 1.784 55.850 54.000 0.110 0.000 0.694 870 D CB -1.373 39.516 40.800 0.149 0.000 1.021 870 D HN 0.887 nan 8.370 nan 0.000 0.420 871 G N -0.056 108.784 108.800 0.068 0.000 2.225 871 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.272 871 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.272 871 G C 1.530 176.463 174.900 0.055 0.000 0.996 871 G CA 1.078 46.199 45.100 0.034 0.000 0.710 871 G HN 1.886 nan 8.290 nan 0.000 0.522 872 G N -1.311 107.579 108.800 0.149 0.000 2.218 872 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 872 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 872 G C 0.828 175.963 174.900 0.392 0.000 0.994 872 G CA 0.708 45.986 45.100 0.298 0.000 0.637 872 G HN 0.784 nan 8.290 nan 0.000 0.505 873 N N 0.000 118.885 118.700 0.309 0.000 2.396 873 N HA 0.117 4.857 4.740 -0.000 0.000 0.180 873 N C 0.751 176.367 175.510 0.177 0.000 1.028 873 N CA 1.194 54.398 53.050 0.256 0.000 0.893 873 N CB -0.057 38.551 38.487 0.202 0.000 0.967 873 N HN 0.748 nan 8.380 nan 0.000 0.440 874 H N -0.241 118.876 119.070 0.080 0.000 2.499 874 H HA 0.577 5.133 4.556 -0.000 0.000 0.340 874 H C -0.769 174.581 175.328 0.037 0.000 1.148 874 H CA -0.751 55.325 56.048 0.047 0.000 1.215 874 H CB 0.760 30.547 29.762 0.042 0.000 1.529 874 H HN -0.123 nan 8.280 nan 0.000 0.510 875 M N 3.960 123.123 119.600 -0.728 0.000 2.433 875 M HA 0.376 4.856 4.480 -0.000 0.000 0.290 875 M C -1.787 174.213 176.300 -0.500 0.000 1.173 875 M CA -0.432 54.599 55.300 -0.449 0.000 0.905 875 M CB 1.693 34.135 32.600 -0.263 0.000 1.692 875 M HN 0.784 nan 8.290 nan 0.000 0.462 876 N N 4.508 123.060 118.700 -0.246 0.000 2.372 876 N HA 0.604 5.344 4.740 -0.000 0.000 0.285 876 N C -1.556 173.899 175.510 -0.092 0.000 1.008 876 N CA -0.583 52.388 53.050 -0.131 0.000 0.880 876 N CB 2.117 40.586 38.487 -0.030 0.000 1.239 876 N HN 0.511 nan 8.380 nan 0.000 0.484 877 I N 2.551 123.049 120.570 -0.119 0.000 2.410 877 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 877 I C -0.599 175.352 176.117 -0.277 0.000 1.009 877 I CA -0.619 60.562 61.300 -0.198 0.000 1.111 877 I CB 1.426 39.244 38.000 -0.303 0.000 1.262 877 I HN 0.273 nan 8.210 nan 0.000 0.443 878 K N 6.605 126.861 120.400 -0.240 0.000 2.307 878 K HA 0.539 4.859 4.320 -0.000 0.000 0.263 878 K C -1.196 175.271 176.600 -0.220 0.000 0.973 878 K CA -0.541 55.649 56.287 -0.162 0.000 0.846 878 K CB 1.691 34.167 32.500 -0.040 0.000 1.100 878 K HN 0.237 nan 8.250 nan 0.000 0.438 879 F N 0.797 120.759 119.950 0.019 0.000 2.394 879 F HA 0.242 4.769 4.527 -0.000 0.000 0.340 879 F C 1.312 177.176 175.800 0.107 0.000 1.105 879 F CA -0.496 57.569 58.000 0.109 0.000 1.124 879 F CB 1.428 40.493 39.000 0.109 0.000 1.145 879 F HN 0.663 nan 8.300 nan 0.000 0.505 880 A N 2.524 125.496 122.820 0.253 0.000 2.123 880 A HA 0.462 4.782 4.320 -0.000 0.000 0.214 880 A C 1.368 179.053 177.584 0.169 0.000 1.152 880 A CA 0.753 52.887 52.037 0.162 0.000 0.728 880 A CB -1.110 17.950 19.000 0.099 0.000 0.814 880 A HN 1.301 nan 8.150 nan 0.000 0.464 881 G N -1.014 107.920 108.800 0.223 0.000 2.681 881 G HA2 0.101 4.061 3.960 -0.000 0.000 0.220 881 G HA3 0.101 4.061 3.960 -0.000 0.000 0.220 881 G C -0.097 174.874 174.900 0.118 0.000 1.353 881 G CA -0.175 45.025 45.100 0.167 0.000 0.872 881 G HN 1.103 nan 8.290 nan 0.000 0.557 882 K N 0.000 120.449 120.400 0.082 0.000 2.780 882 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 882 K CA 0.000 56.322 56.287 0.059 0.000 0.838 882 K CB 0.000 32.532 32.500 0.053 0.000 1.064 882 K HN 0.000 nan 8.250 nan 0.000 0.543