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 1hez_1_E DATA FIRST_RESID 820 DATA SEQUENCE EVTIKVNLIF ADGKIQTAEF KGTFEEATAE AYRYADLLAK VNGEYTADLE DATA SEQUENCE DGGNHMNIKF A 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 0.000 176.631 176.600 0.052 0.000 1.382 820 E CA 0.000 56.426 56.400 0.044 0.000 0.976 820 E CB 0.000 29.717 29.700 0.028 0.000 0.812 821 V N 2.099 122.050 119.914 0.061 0.000 3.130 821 V HA 0.765 4.886 4.120 0.001 0.000 0.310 821 V C -1.295 174.820 176.094 0.035 0.000 1.158 821 V CA -0.177 62.163 62.300 0.067 0.000 1.029 821 V CB 2.594 34.495 31.823 0.130 0.000 1.057 821 V HN 0.817 nan 8.190 nan 0.000 0.436 822 T N 5.906 120.477 114.554 0.028 0.000 2.786 822 T HA 0.562 4.912 4.350 0.001 0.000 0.283 822 T C -0.640 174.055 174.700 -0.008 0.000 0.992 822 T CA -0.200 61.905 62.100 0.008 0.000 0.954 822 T CB 0.806 69.680 68.868 0.009 0.000 0.934 822 T HN 0.423 nan 8.240 nan 0.000 0.440 823 I N 4.085 124.633 120.570 -0.037 0.000 2.304 823 I HA 0.289 4.459 4.170 0.001 0.000 0.291 823 I C 0.530 176.614 176.117 -0.055 0.000 1.018 823 I CA -0.845 60.395 61.300 -0.101 0.000 1.260 823 I CB 0.898 38.757 38.000 -0.235 0.000 1.390 823 I HN 0.344 nan 8.210 nan 0.000 0.475 824 K N 5.905 126.255 120.400 -0.084 0.000 2.276 824 K HA 0.454 4.775 4.320 0.001 0.000 0.285 824 K C -0.682 175.696 176.600 -0.370 0.000 1.062 824 K CA -0.401 55.817 56.287 -0.115 0.000 0.918 824 K CB 1.814 34.337 32.500 0.037 0.000 1.055 824 K HN 0.272 nan 8.250 nan 0.000 0.477 825 V N 3.852 123.624 119.914 -0.236 0.000 2.483 825 V HA 0.185 4.306 4.120 0.001 0.000 0.297 825 V C -0.403 175.595 176.094 -0.161 0.000 1.027 825 V CA -1.126 61.002 62.300 -0.287 0.000 0.855 825 V CB 1.776 33.495 31.823 -0.173 0.000 0.995 825 V HN 0.597 nan 8.190 nan 0.000 0.424 826 N N 4.872 123.459 118.700 -0.188 0.000 2.420 826 N HA 0.399 5.140 4.740 0.001 0.000 0.249 826 N C -0.542 174.938 175.510 -0.049 0.000 1.033 826 N CA -0.194 52.838 53.050 -0.029 0.000 0.944 826 N CB 1.689 40.215 38.487 0.065 0.000 1.113 826 N HN 0.577 nan 8.380 nan 0.000 0.502 827 L N 3.890 125.111 121.223 -0.003 0.000 2.356 827 L HA 0.333 4.674 4.340 0.001 0.000 0.282 827 L C 0.357 177.140 176.870 -0.145 0.000 1.132 827 L CA -0.201 54.584 54.840 -0.091 0.000 0.923 827 L CB 0.032 42.062 42.059 -0.049 0.000 1.278 827 L HN 0.345 nan 8.230 nan 0.000 0.436 828 I N 3.656 124.173 120.570 -0.088 0.000 2.256 828 I HA 0.145 4.316 4.170 0.001 0.000 0.294 828 I C 0.004 176.202 176.117 0.136 0.000 1.127 828 I CA -0.332 60.998 61.300 0.049 0.000 1.247 828 I CB -0.154 37.874 38.000 0.048 0.000 1.460 828 I HN 0.294 nan 8.210 nan 0.000 0.511 829 F N 3.197 123.284 119.950 0.229 0.000 2.450 829 F HA 0.253 4.781 4.527 0.001 0.000 0.339 829 F C 1.601 177.479 175.800 0.130 0.000 1.146 829 F CA -0.134 57.965 58.000 0.166 0.000 1.267 829 F CB 0.549 39.542 39.000 -0.012 0.000 1.178 829 F HN 0.439 nan 8.300 nan 0.000 0.585 830 A N 1.239 124.241 122.820 0.304 0.000 1.858 830 A HA -0.184 4.136 4.320 0.001 0.000 0.216 830 A C 1.451 179.122 177.584 0.145 0.000 1.190 830 A CA 1.558 53.710 52.037 0.191 0.000 0.617 830 A CB -1.071 18.024 19.000 0.158 0.000 0.827 830 A HN 0.803 nan 8.150 nan 0.000 0.443 831 D N -0.888 119.588 120.400 0.125 0.000 2.813 831 D HA 0.292 4.933 4.640 0.001 0.000 0.248 831 D C 1.079 177.413 176.300 0.057 0.000 1.254 831 D CA 0.976 55.015 54.000 0.065 0.000 0.921 831 D CB -1.029 39.782 40.800 0.019 0.000 1.118 831 D HN 0.778 nan 8.370 nan 0.000 0.450 832 G N -1.155 107.700 108.800 0.093 0.000 2.507 832 G HA2 -0.359 3.601 3.960 0.001 0.000 0.240 832 G HA3 -0.359 3.601 3.960 0.001 0.000 0.240 832 G C 0.798 175.759 174.900 0.103 0.000 1.119 832 G CA 0.612 45.762 45.100 0.082 0.000 0.664 832 G HN 0.924 nan 8.290 nan 0.000 0.516 833 K N 0.800 121.246 120.400 0.078 0.000 2.436 833 K HA 0.617 4.937 4.320 0.001 0.000 0.275 833 K C 0.415 177.208 176.600 0.323 0.000 0.999 833 K CA 0.582 56.911 56.287 0.070 0.000 0.980 833 K CB 0.008 32.391 32.500 -0.195 0.000 0.919 833 K HN 1.825 nan 8.250 nan 0.000 0.484 834 I N -0.939 119.788 120.570 0.262 0.000 2.439 834 I HA 0.400 4.571 4.170 0.001 0.000 0.283 834 I C -0.382 175.914 176.117 0.297 0.000 1.023 834 I CA -0.717 60.773 61.300 0.316 0.000 1.100 834 I CB 1.992 40.099 38.000 0.179 0.000 1.238 834 I HN 0.659 nan 8.210 nan 0.000 0.445 835 Q N 3.945 124.016 119.800 0.452 0.000 2.256 835 Q HA 0.499 4.839 4.340 0.001 0.000 0.257 835 Q C -0.746 175.380 176.000 0.210 0.000 0.936 835 Q CA -0.645 55.361 55.803 0.338 0.000 0.903 835 Q CB 2.354 31.396 28.738 0.507 0.000 1.263 835 Q HN 0.741 nan 8.270 nan 0.000 0.440 836 T N 1.443 116.082 114.554 0.141 0.000 2.829 836 T HA 0.734 5.084 4.350 0.001 0.000 0.282 836 T C -1.159 173.583 174.700 0.070 0.000 0.990 836 T CA -0.340 61.816 62.100 0.093 0.000 1.028 836 T CB 1.185 70.093 68.868 0.068 0.000 0.951 836 T HN 0.650 nan 8.240 nan 0.000 0.460 837 A N 3.216 126.071 122.820 0.059 0.000 2.539 837 A HA 0.787 5.108 4.320 0.001 0.000 0.296 837 A C -1.107 176.472 177.584 -0.007 0.000 1.073 837 A CA -0.809 51.227 52.037 -0.001 0.000 0.700 837 A CB 1.522 20.572 19.000 0.082 0.000 1.296 837 A HN 0.743 nan 8.150 nan 0.000 0.405 838 E N 0.286 120.384 120.200 -0.169 0.000 2.256 838 E HA 0.565 4.916 4.350 0.001 0.000 0.268 838 E C -1.933 174.495 176.600 -0.286 0.000 0.877 838 E CA -0.262 56.081 56.400 -0.095 0.000 0.757 838 E CB 2.086 31.732 29.700 -0.091 0.000 1.183 838 E HN 0.445 nan 8.360 nan 0.000 0.418 839 F N 1.780 121.632 119.950 -0.163 0.000 2.493 839 F HA 0.420 4.947 4.527 0.001 0.000 0.329 839 F C 0.232 175.954 175.800 -0.130 0.000 1.126 839 F CA -0.786 57.115 58.000 -0.165 0.000 0.937 839 F CB 1.509 40.391 39.000 -0.197 0.000 1.146 839 F HN 0.043 nan 8.300 nan 0.000 0.442 840 K N 1.828 122.239 120.400 0.019 0.000 2.207 840 K HA 0.873 5.194 4.320 0.001 0.000 0.255 840 K C 0.062 176.672 176.600 0.016 0.000 0.941 840 K CA -0.813 55.477 56.287 0.004 0.000 0.825 840 K CB 2.279 34.764 32.500 -0.024 0.000 1.119 840 K HN 0.877 nan 8.250 nan 0.000 0.430 841 G N 0.254 109.065 108.800 0.018 0.000 2.356 841 G HA2 -0.052 3.908 3.960 0.001 0.000 0.266 841 G HA3 -0.052 3.908 3.960 0.001 0.000 0.266 841 G C -0.809 174.117 174.900 0.043 0.000 1.312 841 G CA -0.662 44.455 45.100 0.027 0.000 0.922 841 G HN 0.587 nan 8.290 nan 0.000 0.480 842 T N -1.180 113.407 114.554 0.055 0.000 2.900 842 T HA 0.392 4.743 4.350 0.001 0.000 0.307 842 T C 1.332 176.107 174.700 0.125 0.000 1.065 842 T CA 0.767 62.923 62.100 0.093 0.000 1.105 842 T CB 0.974 69.896 68.868 0.089 0.000 0.979 842 T HN 1.181 nan 8.240 nan 0.000 0.544 843 F N 2.030 121.988 119.950 0.014 0.000 2.063 843 F HA -0.209 4.318 4.527 0.001 0.000 0.298 843 F C 2.543 178.348 175.800 0.009 0.000 1.109 843 F CA 2.356 60.362 58.000 0.010 0.000 1.212 843 F CB -0.209 38.797 39.000 0.010 0.000 0.973 843 F HN 0.906 nan 8.300 nan 0.000 0.480 844 E N -0.295 120.118 120.200 0.356 0.000 2.347 844 E HA -0.184 4.167 4.350 0.001 0.000 0.196 844 E C 1.706 178.349 176.600 0.072 0.000 1.008 844 E CA 1.280 57.813 56.400 0.222 0.000 0.852 844 E CB -0.485 29.350 29.700 0.225 0.000 0.783 844 E HN 0.655 nan 8.360 nan 0.000 0.505 845 E N 0.608 120.840 120.200 0.052 0.000 2.122 845 E HA -0.028 4.323 4.350 0.001 0.000 0.190 845 E C 2.054 178.652 176.600 -0.004 0.000 0.977 845 E CA 0.765 57.184 56.400 0.032 0.000 0.820 845 E CB 0.053 29.778 29.700 0.042 0.000 0.770 845 E HN 0.404 nan 8.360 nan 0.000 0.462 846 A N 0.920 123.712 122.820 -0.047 0.000 1.872 846 A HA -0.131 4.190 4.320 0.001 0.000 0.214 846 A C 2.367 179.802 177.584 -0.248 0.000 1.187 846 A CA 1.663 53.654 52.037 -0.077 0.000 0.614 846 A CB -0.869 18.081 19.000 -0.082 0.000 0.826 846 A HN 0.141 nan 8.150 nan 0.000 0.442 847 T N 0.592 114.941 114.554 -0.342 0.000 2.720 847 T HA -0.095 4.255 4.350 0.001 0.000 0.268 847 T C 2.165 176.728 174.700 -0.229 0.000 1.037 847 T CA 1.738 63.590 62.100 -0.414 0.000 1.144 847 T CB -0.456 68.178 68.868 -0.389 0.000 0.864 847 T HN 0.588 nan 8.240 nan 0.000 0.444 848 A N 1.481 124.269 122.820 -0.052 0.000 1.898 848 A HA -0.088 4.233 4.320 0.001 0.000 0.216 848 A C 2.319 179.909 177.584 0.009 0.000 1.181 848 A CA 1.161 53.237 52.037 0.067 0.000 0.620 848 A CB -0.345 18.695 19.000 0.067 0.000 0.819 848 A HN 0.263 nan 8.150 nan 0.000 0.442 849 E N 0.074 120.243 120.200 -0.051 0.000 2.150 849 E HA -0.077 4.274 4.350 0.001 0.000 0.193 849 E C 2.274 178.744 176.600 -0.216 0.000 0.985 849 E CA 1.091 57.493 56.400 0.004 0.000 0.814 849 E CB -0.573 29.215 29.700 0.147 0.000 0.752 849 E HN 0.565 nan 8.360 nan 0.000 0.466 850 A N 0.291 122.661 122.820 -0.750 0.000 1.877 850 A HA -0.195 4.126 4.320 0.001 0.000 0.216 850 A C 2.013 179.253 177.584 -0.574 0.000 1.186 850 A CA 1.300 52.511 52.037 -1.377 0.000 0.620 850 A CB -0.862 17.307 19.000 -1.384 0.000 0.822 850 A HN 0.224 nan 8.150 nan 0.000 0.443 851 Y N -0.565 119.570 120.300 -0.275 0.000 2.242 851 Y HA -0.113 4.437 4.550 0.001 0.000 0.291 851 Y C 2.534 178.437 175.900 0.005 0.000 1.137 851 Y CA 1.550 59.586 58.100 -0.107 0.000 1.181 851 Y CB -0.416 38.028 38.460 -0.028 0.000 0.989 851 Y HN 0.274 nan 8.280 nan 0.000 0.527 852 R N -1.125 119.484 120.500 0.181 0.000 2.152 852 R HA -0.224 4.116 4.340 0.001 0.000 0.232 852 R C 1.968 178.398 176.300 0.217 0.000 1.117 852 R CA 1.228 57.436 56.100 0.180 0.000 0.981 852 R CB -0.470 29.922 30.300 0.153 0.000 0.870 852 R HN 0.351 nan 8.270 nan 0.000 0.451 853 Y N 0.318 120.659 120.300 0.068 0.000 2.114 853 Y HA -0.070 4.480 4.550 0.001 0.000 0.284 853 Y C 2.114 178.068 175.900 0.090 0.000 1.119 853 Y CA 1.382 59.553 58.100 0.117 0.000 1.108 853 Y CB -0.779 37.821 38.460 0.232 0.000 0.995 853 Y HN 0.106 nan 8.280 nan 0.000 0.491 854 A N -0.066 122.758 122.820 0.007 0.000 2.084 854 A HA -0.223 4.097 4.320 0.001 0.000 0.221 854 A C 1.719 179.361 177.584 0.096 0.000 1.161 854 A CA 2.111 54.056 52.037 -0.153 0.000 0.653 854 A CB -0.799 17.748 19.000 -0.755 0.000 0.802 854 A HN 0.574 nan 8.150 nan 0.000 0.457 855 D N -1.173 119.345 120.400 0.196 0.000 2.277 855 D HA -0.012 4.629 4.640 0.001 0.000 0.208 855 D C 1.655 178.047 176.300 0.153 0.000 0.962 855 D CA 0.553 54.714 54.000 0.267 0.000 0.865 855 D CB -0.044 40.884 40.800 0.214 0.000 0.939 855 D HN 0.403 nan 8.370 nan 0.000 0.510 856 L N -0.087 121.177 121.223 0.067 0.000 2.127 856 L HA 0.008 4.349 4.340 0.001 0.000 0.203 856 L C 1.703 178.558 176.870 -0.026 0.000 1.080 856 L CA 0.985 55.832 54.840 0.012 0.000 0.768 856 L CB -0.260 41.785 42.059 -0.024 0.000 0.924 856 L HN -0.093 nan 8.230 nan 0.000 0.444 857 L N 0.112 121.285 121.223 -0.084 0.000 2.056 857 L HA -0.053 4.287 4.340 0.001 0.000 0.207 857 L C 2.683 179.546 176.870 -0.011 0.000 1.078 857 L CA 1.874 56.640 54.840 -0.123 0.000 0.749 857 L CB -1.650 40.262 42.059 -0.245 0.000 0.901 857 L HN 0.314 nan 8.230 nan 0.000 0.433 858 A N -1.106 121.858 122.820 0.240 0.000 2.076 858 A HA -0.232 4.089 4.320 0.001 0.000 0.220 858 A C 2.280 179.951 177.584 0.144 0.000 1.160 858 A CA 1.355 53.582 52.037 0.316 0.000 0.653 858 A CB -0.552 18.721 19.000 0.456 0.000 0.801 858 A HN 0.361 nan 8.150 nan 0.000 0.455 859 K N -0.855 119.599 120.400 0.090 0.000 2.519 859 K HA -0.048 4.273 4.320 0.001 0.000 0.196 859 K C 1.163 177.781 176.600 0.029 0.000 1.041 859 K CA 1.350 57.669 56.287 0.052 0.000 0.954 859 K CB -0.078 32.444 32.500 0.037 0.000 0.774 859 K HN 0.605 nan 8.250 nan 0.000 0.480 860 V N -3.704 116.219 119.914 0.015 0.000 3.509 860 V HA 0.192 4.313 4.120 0.001 0.000 0.286 860 V C 0.403 176.486 176.094 -0.018 0.000 1.618 860 V CA -0.326 61.971 62.300 -0.005 0.000 1.088 860 V CB 0.269 32.078 31.823 -0.023 0.000 0.909 860 V HN 0.110 nan 8.190 nan 0.000 0.429 861 N N 1.351 120.034 118.700 -0.029 0.000 2.227 861 N HA 0.409 5.150 4.740 0.001 0.000 0.196 861 N C 0.902 176.477 175.510 0.107 0.000 1.142 861 N CA 1.133 54.136 53.050 -0.079 0.000 0.887 861 N CB 1.588 39.754 38.487 -0.536 0.000 1.022 861 N HN 0.947 nan 8.380 nan 0.000 0.500 862 G N 1.649 110.547 108.800 0.163 0.000 2.690 862 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 862 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 862 G C -0.615 174.452 174.900 0.277 0.000 1.277 862 G CA -0.789 44.425 45.100 0.190 0.000 0.799 862 G HN 0.060 nan 8.290 nan 0.000 0.613 863 E N -0.526 119.762 120.200 0.145 0.000 2.485 863 E HA 0.346 4.697 4.350 0.001 0.000 0.266 863 E C 0.461 177.124 176.600 0.105 0.000 1.090 863 E CA 1.162 57.594 56.400 0.054 0.000 0.987 863 E CB 0.315 29.990 29.700 -0.041 0.000 0.974 863 E HN 0.870 nan 8.360 nan 0.000 0.455 864 Y N -2.277 117.990 120.300 -0.055 0.000 2.705 864 Y HA 0.760 5.310 4.550 0.001 0.000 0.332 864 Y C -0.368 175.440 175.900 -0.152 0.000 1.157 864 Y CA -1.064 56.919 58.100 -0.194 0.000 1.091 864 Y CB 1.229 39.349 38.460 -0.567 0.000 1.301 864 Y HN 0.239 nan 8.280 nan 0.000 0.488 865 T N 0.590 115.226 114.554 0.136 0.000 2.883 865 T HA 0.834 5.185 4.350 0.001 0.000 0.301 865 T C -1.508 173.275 174.700 0.139 0.000 1.158 865 T CA -0.274 61.875 62.100 0.082 0.000 1.007 865 T CB 1.573 70.447 68.868 0.010 0.000 1.186 865 T HN 1.086 nan 8.240 nan 0.000 0.499 866 A N 1.789 124.684 122.820 0.125 0.000 2.498 866 A HA 0.866 5.186 4.320 0.001 0.000 0.298 866 A C -1.622 176.005 177.584 0.072 0.000 1.075 866 A CA -0.847 51.250 52.037 0.101 0.000 0.714 866 A CB 1.424 20.553 19.000 0.215 0.000 1.299 866 A HN 0.940 nan 8.150 nan 0.000 0.407 867 D N -0.268 120.162 120.400 0.050 0.000 2.645 867 D HA 0.580 5.220 4.640 0.001 0.000 0.228 867 D C -1.345 174.994 176.300 0.065 0.000 1.148 867 D CA -0.557 53.476 54.000 0.054 0.000 0.860 867 D CB 1.050 41.877 40.800 0.043 0.000 1.548 867 D HN 0.259 nan 8.370 nan 0.000 0.460 868 L N 1.103 122.370 121.223 0.073 0.000 2.309 868 L HA 0.520 4.860 4.340 0.001 0.000 0.282 868 L C 0.078 177.003 176.870 0.093 0.000 1.036 868 L CA -0.243 54.651 54.840 0.091 0.000 0.806 868 L CB 1.141 43.257 42.059 0.096 0.000 1.220 868 L HN 0.567 nan 8.230 nan 0.000 0.429 869 E N 0.832 121.110 120.200 0.130 0.000 2.378 869 E HA 0.252 4.603 4.350 0.001 0.000 0.265 869 E C -0.872 175.785 176.600 0.095 0.000 0.932 869 E CA -0.784 55.660 56.400 0.074 0.000 0.795 869 E CB 1.411 31.097 29.700 -0.023 0.000 1.296 869 E HN 0.522 nan 8.360 nan 0.000 0.438 870 D N 0.306 120.730 120.400 0.040 0.000 2.697 870 D HA -0.200 4.441 4.640 0.001 0.000 0.235 870 D C 0.710 177.062 176.300 0.087 0.000 1.167 870 D CA 1.584 55.619 54.000 0.058 0.000 0.656 870 D CB -1.287 39.562 40.800 0.081 0.000 1.025 870 D HN 0.852 nan 8.370 nan 0.000 0.419 871 G N -0.582 108.260 108.800 0.070 0.000 2.205 871 G HA2 -0.142 3.818 3.960 0.001 0.000 0.269 871 G HA3 -0.142 3.818 3.960 0.001 0.000 0.269 871 G C 1.389 176.359 174.900 0.118 0.000 0.977 871 G CA 1.127 46.270 45.100 0.071 0.000 0.652 871 G HN 1.789 nan 8.290 nan 0.000 0.539 872 G N -1.242 107.659 108.800 0.168 0.000 2.296 872 G HA2 -0.190 3.771 3.960 0.001 0.000 0.188 872 G HA3 -0.190 3.771 3.960 0.001 0.000 0.188 872 G C 0.596 175.664 174.900 0.281 0.000 1.000 872 G CA 0.687 45.943 45.100 0.261 0.000 0.672 872 G HN 0.835 nan 8.290 nan 0.000 0.483 873 N N -0.287 118.558 118.700 0.242 0.000 2.515 873 N HA 0.214 4.954 4.740 0.001 0.000 0.185 873 N C 0.444 175.992 175.510 0.064 0.000 1.109 873 N CA 0.675 53.814 53.050 0.148 0.000 0.903 873 N CB 0.103 38.688 38.487 0.163 0.000 0.969 873 N HN 0.670 nan 8.380 nan 0.000 0.450 874 H N 0.581 119.651 119.070 0.001 0.000 2.589 874 H HA 0.460 5.017 4.556 0.001 0.000 0.351 874 H C -0.973 174.325 175.328 -0.049 0.000 1.074 874 H CA -1.042 54.989 56.048 -0.027 0.000 1.203 874 H CB 0.715 30.475 29.762 -0.004 0.000 1.558 874 H HN -0.082 nan 8.280 nan 0.000 0.522 875 M N 3.128 122.503 119.600 -0.374 0.000 2.446 875 M HA 0.537 5.018 4.480 0.001 0.000 0.294 875 M C -1.758 174.388 176.300 -0.256 0.000 1.158 875 M CA -0.964 54.214 55.300 -0.204 0.000 0.899 875 M CB 2.483 34.923 32.600 -0.267 0.000 1.687 875 M HN 0.365 nan 8.290 nan 0.000 0.455 876 N N 3.607 122.258 118.700 -0.082 0.000 2.408 876 N HA 0.566 5.307 4.740 0.001 0.000 0.280 876 N C -1.438 173.990 175.510 -0.137 0.000 1.002 876 N CA -0.285 52.722 53.050 -0.072 0.000 0.907 876 N CB 2.459 40.970 38.487 0.039 0.000 1.161 876 N HN 0.760 nan 8.380 nan 0.000 0.488 877 I N 1.855 122.282 120.570 -0.239 0.000 2.405 877 I HA 0.178 4.348 4.170 0.001 0.000 0.280 877 I C 0.434 176.276 176.117 -0.458 0.000 1.027 877 I CA -0.653 60.405 61.300 -0.403 0.000 1.161 877 I CB 0.901 38.484 38.000 -0.695 0.000 1.300 877 I HN 0.340 nan 8.210 nan 0.000 0.463 878 K N 6.838 127.069 120.400 -0.280 0.000 2.201 878 K HA 0.628 4.949 4.320 0.001 0.000 0.278 878 K C -1.025 175.456 176.600 -0.198 0.000 1.027 878 K CA -0.214 55.977 56.287 -0.160 0.000 0.909 878 K CB 0.674 33.158 32.500 -0.026 0.000 1.062 878 K HN 0.347 nan 8.250 nan 0.000 0.465 879 F N 0.704 120.649 119.950 -0.009 0.000 2.432 879 F HA 0.709 5.236 4.527 0.001 0.000 0.329 879 F C 0.936 176.774 175.800 0.064 0.000 1.076 879 F CA -0.428 57.602 58.000 0.050 0.000 1.018 879 F CB 2.291 41.293 39.000 0.004 0.000 1.201 879 F HN 0.695 nan 8.300 nan 0.000 0.489 880 A N 0.000 122.979 122.820 0.265 0.000 2.254 880 A HA 0.000 4.321 4.320 0.001 0.000 0.244 880 A CA 0.000 52.134 52.037 0.161 0.000 0.836 880 A CB 0.000 19.060 19.000 0.101 0.000 0.831 880 A HN 0.000 nan 8.150 nan 0.000 0.486