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 1ynt_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 0.000 176.646 176.600 0.077 0.000 1.382 820 E CA 0.000 56.439 56.400 0.064 0.000 0.976 820 E CB 0.000 29.728 29.700 0.046 0.000 0.812 821 V N -0.629 119.349 119.914 0.108 0.000 3.074 821 V HA 0.798 4.918 4.120 0.001 0.000 0.314 821 V C 0.009 176.182 176.094 0.133 0.000 1.117 821 V CA -0.767 61.612 62.300 0.132 0.000 1.014 821 V CB 2.206 34.153 31.823 0.207 0.000 1.057 821 V HN 0.435 nan 8.190 nan 0.000 0.438 822 T N 3.457 118.091 114.554 0.134 0.000 2.874 822 T HA 0.598 4.949 4.350 0.001 0.000 0.321 822 T C -0.442 174.350 174.700 0.154 0.000 1.075 822 T CA 0.096 62.273 62.100 0.128 0.000 0.966 822 T CB 0.250 69.177 68.868 0.098 0.000 1.001 822 T HN 0.496 nan 8.240 nan 0.000 0.476 823 I N 3.907 124.568 120.570 0.151 0.000 2.396 823 I HA 0.241 4.411 4.170 0.001 0.000 0.289 823 I C 0.707 176.905 176.117 0.135 0.000 1.056 823 I CA -0.101 61.271 61.300 0.120 0.000 1.365 823 I CB 0.455 38.449 38.000 -0.009 0.000 1.407 823 I HN 0.328 nan 8.210 nan 0.000 0.509 824 K N 4.693 125.182 120.400 0.148 0.000 2.095 824 K HA 0.832 5.153 4.320 0.001 0.000 0.252 824 K C -1.170 175.430 176.600 -0.001 0.000 0.977 824 K CA -0.894 55.491 56.287 0.163 0.000 0.900 824 K CB 2.158 34.846 32.500 0.313 0.000 1.060 824 K HN 0.239 nan 8.250 nan 0.000 0.449 825 V N 2.375 122.290 119.914 0.003 0.000 2.663 825 V HA 0.097 4.217 4.120 0.001 0.000 0.286 825 V C -1.255 174.828 176.094 -0.017 0.000 1.085 825 V CA -1.146 61.094 62.300 -0.101 0.000 0.916 825 V CB 1.522 33.286 31.823 -0.098 0.000 1.039 825 V HN 0.763 nan 8.190 nan 0.000 0.453 826 N N 3.676 122.355 118.700 -0.034 0.000 2.483 826 N HA 0.698 5.438 4.740 0.001 0.000 0.269 826 N C -0.908 174.648 175.510 0.076 0.000 1.209 826 N CA -0.363 52.724 53.050 0.061 0.000 0.969 826 N CB 0.995 39.534 38.487 0.087 0.000 1.173 826 N HN 0.448 nan 8.380 nan 0.000 0.475 827 L N 1.853 123.168 121.223 0.153 0.000 2.442 827 L HA 0.418 4.758 4.340 0.001 0.000 0.261 827 L C -0.925 176.091 176.870 0.243 0.000 1.000 827 L CA -0.168 54.800 54.840 0.215 0.000 0.882 827 L CB 0.918 43.182 42.059 0.342 0.000 1.207 827 L HN 0.549 nan 8.230 nan 0.000 0.443 828 I N 3.907 124.587 120.570 0.184 0.000 2.227 828 I HA 0.138 4.308 4.170 0.001 0.000 0.297 828 I C 0.222 176.443 176.117 0.173 0.000 1.173 828 I CA -0.117 61.290 61.300 0.177 0.000 1.356 828 I CB -0.523 37.554 38.000 0.128 0.000 1.485 828 I HN 0.267 nan 8.210 nan 0.000 0.604 829 F N 2.983 122.927 119.950 -0.011 0.000 2.586 829 F HA 0.055 4.583 4.527 0.001 0.000 0.335 829 F C 1.857 177.626 175.800 -0.051 0.000 1.210 829 F CA 0.959 58.849 58.000 -0.184 0.000 1.359 829 F CB 0.473 39.304 39.000 -0.282 0.000 1.142 829 F HN 0.512 nan 8.300 nan 0.000 0.606 830 A N 1.919 124.808 122.820 0.114 0.000 1.901 830 A HA -0.399 3.921 4.320 0.001 0.000 0.227 830 A C 1.903 179.544 177.584 0.094 0.000 1.551 830 A CA 2.806 54.909 52.037 0.111 0.000 0.769 830 A CB -1.583 17.475 19.000 0.096 0.000 0.845 830 A HN 0.885 nan 8.150 nan 0.000 0.481 831 D N -2.372 118.076 120.400 0.079 0.000 2.092 831 D HA 0.248 4.889 4.640 0.001 0.000 0.193 831 D C 1.393 177.727 176.300 0.056 0.000 0.994 831 D CA 2.030 56.061 54.000 0.053 0.000 0.828 831 D CB -0.401 40.416 40.800 0.029 0.000 0.963 831 D HN 0.930 nan 8.370 nan 0.000 0.450 832 G N -1.856 106.985 108.800 0.069 0.000 4.258 832 G HA2 -0.104 3.857 3.960 0.001 0.000 0.208 832 G HA3 -0.104 3.857 3.960 0.001 0.000 0.208 832 G C -0.340 174.604 174.900 0.073 0.000 0.777 832 G CA -0.607 44.534 45.100 0.067 0.000 0.836 832 G HN -0.035 nan 8.290 nan 0.000 0.499 833 K N 1.752 122.185 120.400 0.054 0.000 2.405 833 K HA 0.132 4.452 4.320 0.001 0.000 0.273 833 K C 0.143 176.801 176.600 0.096 0.000 1.116 833 K CA 0.594 56.886 56.287 0.009 0.000 1.155 833 K CB -0.003 32.417 32.500 -0.133 0.000 0.858 833 K HN 0.419 nan 8.250 nan 0.000 0.477 834 I N 3.324 123.942 120.570 0.080 0.000 2.359 834 I HA 0.151 4.321 4.170 0.001 0.000 0.294 834 I C 0.694 176.870 176.117 0.099 0.000 0.987 834 I CA -0.480 60.898 61.300 0.129 0.000 1.225 834 I CB 1.291 39.350 38.000 0.099 0.000 1.366 834 I HN 0.407 nan 8.210 nan 0.000 0.466 835 Q N 3.177 123.072 119.800 0.158 0.000 2.814 835 Q HA 0.716 5.056 4.340 0.001 0.000 0.283 835 Q C -0.975 175.102 176.000 0.128 0.000 1.071 835 Q CA -0.835 55.039 55.803 0.118 0.000 0.849 835 Q CB 2.791 31.615 28.738 0.143 0.000 1.437 835 Q HN 0.746 nan 8.270 nan 0.000 0.492 836 T N -2.522 112.090 114.554 0.097 0.000 3.012 836 T HA 0.829 5.179 4.350 0.001 0.000 0.330 836 T C -1.306 173.424 174.700 0.049 0.000 1.321 836 T CA -0.740 61.410 62.100 0.084 0.000 1.067 836 T CB 1.452 70.370 68.868 0.083 0.000 1.235 836 T HN 0.711 nan 8.240 nan 0.000 0.479 837 A N 1.625 124.473 122.820 0.047 0.000 2.524 837 A HA 0.966 5.286 4.320 0.001 0.000 0.286 837 A C -1.307 176.327 177.584 0.084 0.000 1.203 837 A CA -0.981 51.055 52.037 -0.000 0.000 0.736 837 A CB 1.606 20.548 19.000 -0.096 0.000 1.322 837 A HN 0.905 nan 8.150 nan 0.000 0.424 838 E N -0.353 119.868 120.200 0.035 0.000 2.304 838 E HA 0.505 4.855 4.350 0.001 0.000 0.277 838 E C -1.972 174.668 176.600 0.066 0.000 0.898 838 E CA -0.271 56.212 56.400 0.138 0.000 0.764 838 E CB 1.947 31.683 29.700 0.060 0.000 1.216 838 E HN 0.395 nan 8.360 nan 0.000 0.419 839 F N 1.421 121.341 119.950 -0.051 0.000 2.507 839 F HA 0.544 5.072 4.527 0.001 0.000 0.327 839 F C 0.409 176.200 175.800 -0.016 0.000 1.068 839 F CA -0.698 57.276 58.000 -0.044 0.000 0.965 839 F CB 1.445 40.411 39.000 -0.057 0.000 1.192 839 F HN 0.122 nan 8.300 nan 0.000 0.476 840 K N 0.328 120.808 120.400 0.132 0.000 2.444 840 K HA 0.820 5.140 4.320 0.001 0.000 0.252 840 K C -0.084 176.565 176.600 0.081 0.000 0.993 840 K CA -0.790 55.552 56.287 0.091 0.000 0.847 840 K CB 2.592 35.121 32.500 0.048 0.000 1.340 840 K HN 0.819 nan 8.250 nan 0.000 0.446 841 G N 0.107 108.953 108.800 0.076 0.000 2.408 841 G HA2 -0.208 3.753 3.960 0.001 0.000 0.204 841 G HA3 -0.208 3.753 3.960 0.001 0.000 0.204 841 G C -0.723 174.225 174.900 0.081 0.000 1.186 841 G CA -0.611 44.529 45.100 0.066 0.000 1.139 841 G HN 0.527 nan 8.290 nan 0.000 0.563 842 T N 0.833 115.428 114.554 0.069 0.000 2.888 842 T HA 0.352 4.703 4.350 0.001 0.000 0.301 842 T C 1.315 176.070 174.700 0.092 0.000 1.001 842 T CA 0.906 63.057 62.100 0.085 0.000 1.147 842 T CB 0.155 69.058 68.868 0.058 0.000 0.931 842 T HN 0.870 nan 8.240 nan 0.000 0.541 843 F N 3.807 123.770 119.950 0.022 0.000 2.307 843 F HA -0.081 4.446 4.527 0.001 0.000 0.301 843 F C 1.612 177.415 175.800 0.004 0.000 1.076 843 F CA 1.407 59.418 58.000 0.018 0.000 1.383 843 F CB 0.126 39.134 39.000 0.013 0.000 1.055 843 F HN 0.628 nan 8.300 nan 0.000 0.526 844 E N 0.312 120.496 120.200 -0.026 0.000 2.012 844 E HA -0.122 4.228 4.350 0.001 0.000 0.192 844 E C 2.196 178.704 176.600 -0.152 0.000 0.977 844 E CA 1.310 57.652 56.400 -0.096 0.000 0.832 844 E CB -0.735 28.964 29.700 -0.001 0.000 0.790 844 E HN 0.169 nan 8.360 nan 0.000 0.466 845 E N 0.666 120.826 120.200 -0.067 0.000 2.097 845 E HA -0.195 4.155 4.350 0.001 0.000 0.196 845 E C 1.888 178.458 176.600 -0.050 0.000 1.000 845 E CA 1.258 57.632 56.400 -0.044 0.000 0.804 845 E CB -0.491 29.210 29.700 0.003 0.000 0.740 845 E HN 0.257 nan 8.360 nan 0.000 0.454 846 A N 0.181 122.965 122.820 -0.060 0.000 2.234 846 A HA -0.143 4.178 4.320 0.001 0.000 0.216 846 A C 2.065 179.534 177.584 -0.193 0.000 1.167 846 A CA 1.875 53.891 52.037 -0.035 0.000 0.698 846 A CB -0.281 18.706 19.000 -0.022 0.000 0.779 846 A HN 0.227 nan 8.150 nan 0.000 0.475 847 T N -1.750 112.635 114.554 -0.282 0.000 3.138 847 T HA 0.323 4.673 4.350 0.001 0.000 0.245 847 T C 2.244 176.804 174.700 -0.234 0.000 0.982 847 T CA 0.543 62.448 62.100 -0.324 0.000 1.134 847 T CB -0.305 68.285 68.868 -0.463 0.000 1.032 847 T HN 0.476 nan 8.240 nan 0.000 0.442 848 A N 1.745 124.424 122.820 -0.235 0.000 2.032 848 A HA -0.154 4.167 4.320 0.001 0.000 0.221 848 A C 1.836 179.378 177.584 -0.070 0.000 1.165 848 A CA 1.670 53.584 52.037 -0.205 0.000 0.645 848 A CB -0.501 18.412 19.000 -0.144 0.000 0.807 848 A HN 0.609 nan 8.150 nan 0.000 0.453 849 E N -1.001 119.186 120.200 -0.021 0.000 2.474 849 E HA 0.294 4.645 4.350 0.001 0.000 0.195 849 E C 1.767 178.422 176.600 0.091 0.000 1.039 849 E CA 0.343 56.802 56.400 0.099 0.000 0.881 849 E CB 0.100 29.897 29.700 0.161 0.000 0.970 849 E HN 0.604 nan 8.360 nan 0.000 0.486 850 A N 0.053 122.758 122.820 -0.192 0.000 2.021 850 A HA -0.018 4.303 4.320 0.001 0.000 0.216 850 A C 1.516 179.008 177.584 -0.152 0.000 1.163 850 A CA 0.593 52.211 52.037 -0.698 0.000 0.676 850 A CB -0.292 18.285 19.000 -0.705 0.000 0.818 850 A HN 0.257 nan 8.150 nan 0.000 0.453 851 Y N -0.539 119.656 120.300 -0.177 0.000 2.314 851 Y HA -0.030 4.520 4.550 0.001 0.000 0.294 851 Y C 2.669 178.567 175.900 -0.004 0.000 1.119 851 Y CA 0.421 58.483 58.100 -0.064 0.000 1.179 851 Y CB 0.001 38.462 38.460 0.002 0.000 1.025 851 Y HN 0.157 nan 8.280 nan 0.000 0.541 852 R N -0.484 120.139 120.500 0.205 0.000 2.117 852 R HA -0.269 4.072 4.340 0.001 0.000 0.243 852 R C 1.983 178.380 176.300 0.162 0.000 1.143 852 R CA 2.088 58.285 56.100 0.161 0.000 0.968 852 R CB -0.727 29.663 30.300 0.150 0.000 0.863 852 R HN 0.433 nan 8.270 nan 0.000 0.444 853 Y N 0.808 121.169 120.300 0.101 0.000 2.263 853 Y HA -0.066 4.484 4.550 0.001 0.000 0.292 853 Y C 2.237 178.133 175.900 -0.007 0.000 1.130 853 Y CA 0.962 59.136 58.100 0.123 0.000 1.179 853 Y CB -0.192 38.469 38.460 0.335 0.000 0.998 853 Y HN 0.027 nan 8.280 nan 0.000 0.532 854 A N -0.025 122.814 122.820 0.030 0.000 1.898 854 A HA -0.156 4.165 4.320 0.001 0.000 0.216 854 A C 1.782 179.057 177.584 -0.514 0.000 1.181 854 A CA 1.821 53.603 52.037 -0.425 0.000 0.620 854 A CB -0.766 17.651 19.000 -0.972 0.000 0.819 854 A HN 0.456 nan 8.150 nan 0.000 0.442 855 D N -0.816 119.456 120.400 -0.214 0.000 2.378 855 D HA -0.053 4.587 4.640 0.001 0.000 0.222 855 D C 1.431 177.722 176.300 -0.016 0.000 0.980 855 D CA 0.587 54.596 54.000 0.016 0.000 0.907 855 D CB 0.139 41.017 40.800 0.130 0.000 0.899 855 D HN 0.383 nan 8.370 nan 0.000 0.527 856 L N -0.435 120.733 121.223 -0.092 0.000 2.463 856 L HA 0.153 4.493 4.340 0.001 0.000 0.219 856 L C 1.698 178.498 176.870 -0.116 0.000 1.088 856 L CA 0.756 55.529 54.840 -0.111 0.000 0.849 856 L CB 0.073 42.022 42.059 -0.183 0.000 1.012 856 L HN -0.070 nan 8.230 nan 0.000 0.468 857 L N -0.788 120.373 121.223 -0.103 0.000 2.209 857 L HA 0.045 4.386 4.340 0.001 0.000 0.207 857 L C 2.636 179.623 176.870 0.195 0.000 1.094 857 L CA 0.785 55.658 54.840 0.056 0.000 0.790 857 L CB -0.957 41.211 42.059 0.181 0.000 0.932 857 L HN 0.301 nan 8.230 nan 0.000 0.447 858 A N 0.810 123.746 122.820 0.194 0.000 1.869 858 A HA -0.327 3.993 4.320 0.001 0.000 0.218 858 A C 2.265 179.930 177.584 0.135 0.000 1.203 858 A CA 2.307 54.464 52.037 0.199 0.000 0.638 858 A CB -0.699 18.384 19.000 0.138 0.000 0.831 858 A HN 0.298 nan 8.150 nan 0.000 0.450 859 K N -1.638 118.809 120.400 0.078 0.000 2.296 859 K HA -0.212 4.108 4.320 0.001 0.000 0.206 859 K C 1.480 178.112 176.600 0.053 0.000 1.042 859 K CA 1.861 58.178 56.287 0.052 0.000 0.934 859 K CB -0.229 32.285 32.500 0.024 0.000 0.727 859 K HN 0.425 nan 8.250 nan 0.000 0.480 860 V N -1.246 118.710 119.914 0.070 0.000 3.480 860 V HA 0.097 4.217 4.120 0.001 0.000 0.263 860 V C 0.903 177.047 176.094 0.083 0.000 1.442 860 V CA 0.133 62.470 62.300 0.060 0.000 1.053 860 V CB 0.336 32.183 31.823 0.039 0.000 0.846 860 V HN 0.236 nan 8.190 nan 0.000 0.440 861 N N 0.376 119.153 118.700 0.128 0.000 2.407 861 N HA 0.361 5.102 4.740 0.001 0.000 0.182 861 N C 0.798 176.432 175.510 0.206 0.000 1.079 861 N CA 1.227 54.361 53.050 0.139 0.000 0.882 861 N CB 1.695 40.197 38.487 0.026 0.000 1.106 861 N HN 0.660 nan 8.380 nan 0.000 0.461 862 G N 0.869 109.812 108.800 0.238 0.000 2.371 862 G HA2 -0.120 3.840 3.960 0.001 0.000 0.663 862 G HA3 -0.120 3.840 3.960 0.001 0.000 0.663 862 G C -1.463 173.536 174.900 0.166 0.000 1.311 862 G CA -0.897 44.314 45.100 0.184 0.000 0.985 862 G HN 0.140 nan 8.290 nan 0.000 0.566 863 E N -0.222 120.023 120.200 0.074 0.000 2.465 863 E HA 0.378 4.729 4.350 0.001 0.000 0.260 863 E C -0.175 176.380 176.600 -0.076 0.000 0.980 863 E CA 0.632 57.028 56.400 -0.007 0.000 0.927 863 E CB 0.334 30.010 29.700 -0.040 0.000 0.934 863 E HN 0.695 nan 8.360 nan 0.000 0.459 864 Y N -0.823 119.276 120.300 -0.335 0.000 2.485 864 Y HA 0.572 5.123 4.550 0.001 0.000 0.345 864 Y C -0.527 175.166 175.900 -0.345 0.000 0.998 864 Y CA -1.202 56.591 58.100 -0.511 0.000 1.059 864 Y CB 1.290 39.176 38.460 -0.957 0.000 1.234 864 Y HN 0.325 nan 8.280 nan 0.000 0.461 865 T N 0.949 115.350 114.554 -0.256 0.000 2.855 865 T HA 0.884 5.235 4.350 0.001 0.000 0.281 865 T C -0.527 174.088 174.700 -0.142 0.000 1.007 865 T CA -0.557 61.402 62.100 -0.235 0.000 1.009 865 T CB 1.486 70.271 68.868 -0.139 0.000 0.983 865 T HN 1.132 nan 8.240 nan 0.000 0.455 866 A N 2.450 125.175 122.820 -0.158 0.000 2.393 866 A HA 0.743 5.063 4.320 0.001 0.000 0.306 866 A C -1.144 176.390 177.584 -0.083 0.000 1.050 866 A CA -1.057 50.909 52.037 -0.119 0.000 0.724 866 A CB 1.138 20.026 19.000 -0.186 0.000 1.248 866 A HN 1.011 nan 8.150 nan 0.000 0.424 867 D N 1.959 122.322 120.400 -0.062 0.000 2.549 867 D HA 0.501 5.141 4.640 0.001 0.000 0.251 867 D C -0.275 176.017 176.300 -0.013 0.000 1.153 867 D CA -0.496 53.488 54.000 -0.026 0.000 0.861 867 D CB 0.686 41.478 40.800 -0.014 0.000 1.207 867 D HN 0.428 nan 8.370 nan 0.000 0.543 868 L N 1.267 122.501 121.223 0.017 0.000 2.473 868 L HA 0.348 4.688 4.340 0.001 0.000 0.265 868 L C 0.842 177.745 176.870 0.055 0.000 1.243 868 L CA 0.054 54.920 54.840 0.043 0.000 0.822 868 L CB 0.191 42.297 42.059 0.079 0.000 1.101 868 L HN 0.572 nan 8.230 nan 0.000 0.507 869 E N -0.794 119.458 120.200 0.086 0.000 2.447 869 E HA 0.055 4.405 4.350 0.001 0.000 0.279 869 E C -1.000 175.675 176.600 0.125 0.000 1.053 869 E CA -0.816 55.652 56.400 0.113 0.000 0.840 869 E CB 1.124 30.931 29.700 0.179 0.000 1.409 869 E HN 0.572 nan 8.360 nan 0.000 0.461 870 D N 0.172 120.636 120.400 0.106 0.000 2.844 870 D HA -0.234 4.406 4.640 0.001 0.000 0.227 870 D C 0.687 177.024 176.300 0.061 0.000 1.169 870 D CA 2.124 56.171 54.000 0.079 0.000 0.680 870 D CB -1.170 39.687 40.800 0.094 0.000 1.062 870 D HN 0.887 nan 8.370 nan 0.000 0.421 871 G N -2.304 106.533 108.800 0.061 0.000 2.137 871 G HA2 0.015 3.975 3.960 0.001 0.000 0.237 871 G HA3 0.015 3.975 3.960 0.001 0.000 0.237 871 G C 1.221 176.167 174.900 0.078 0.000 1.002 871 G CA 0.713 45.835 45.100 0.037 0.000 0.702 871 G HN 1.579 nan 8.290 nan 0.000 0.515 872 G N -1.351 107.564 108.800 0.191 0.000 2.316 872 G HA2 -0.241 3.720 3.960 0.001 0.000 0.203 872 G HA3 -0.241 3.720 3.960 0.001 0.000 0.203 872 G C 0.820 176.062 174.900 0.571 0.000 0.999 872 G CA 0.611 45.977 45.100 0.444 0.000 0.649 872 G HN 0.803 nan 8.290 nan 0.000 0.489 873 N N 0.239 119.183 118.700 0.407 0.000 2.093 873 N HA 0.178 4.918 4.740 0.001 0.000 0.186 873 N C 1.041 176.699 175.510 0.246 0.000 1.080 873 N CA 0.999 54.282 53.050 0.388 0.000 0.891 873 N CB -0.450 38.179 38.487 0.237 0.000 1.050 873 N HN 0.566 nan 8.380 nan 0.000 0.444 874 H N 0.224 119.362 119.070 0.113 0.000 2.935 874 H HA 0.226 4.783 4.556 0.001 0.000 0.376 874 H C -0.054 175.308 175.328 0.057 0.000 1.307 874 H CA 0.651 56.742 56.048 0.071 0.000 1.442 874 H CB 0.318 30.114 29.762 0.056 0.000 1.427 874 H HN 0.261 nan 8.280 nan 0.000 0.615 875 M N 2.574 121.787 119.600 -0.646 0.000 2.394 875 M HA 0.153 4.634 4.480 0.001 0.000 0.267 875 M C -1.955 174.124 176.300 -0.368 0.000 0.992 875 M CA -0.284 54.810 55.300 -0.344 0.000 0.858 875 M CB 0.827 33.323 32.600 -0.174 0.000 2.027 875 M HN 0.761 nan 8.290 nan 0.000 0.508 876 N N 3.957 122.535 118.700 -0.203 0.000 2.413 876 N HA 0.839 5.579 4.740 0.001 0.000 0.266 876 N C -1.091 174.356 175.510 -0.105 0.000 1.238 876 N CA -0.482 52.497 53.050 -0.118 0.000 0.972 876 N CB 1.539 40.006 38.487 -0.034 0.000 1.210 876 N HN 0.541 nan 8.380 nan 0.000 0.547 877 I N 0.256 120.789 120.570 -0.061 0.000 2.771 877 I HA 0.205 4.376 4.170 0.001 0.000 0.291 877 I C -1.283 174.820 176.117 -0.023 0.000 1.527 877 I CA -0.554 60.697 61.300 -0.082 0.000 1.024 877 I CB 2.296 40.203 38.000 -0.156 0.000 1.388 877 I HN 0.397 nan 8.210 nan 0.000 0.447 878 K N 3.869 124.226 120.400 -0.072 0.000 2.433 878 K HA 0.774 5.095 4.320 0.001 0.000 0.252 878 K C -1.460 175.062 176.600 -0.130 0.000 1.015 878 K CA -0.681 55.627 56.287 0.034 0.000 0.860 878 K CB 2.246 34.766 32.500 0.033 0.000 1.359 878 K HN 0.168 nan 8.250 nan 0.000 0.452 879 F N -0.108 119.791 119.950 -0.085 0.000 2.846 879 F HA 0.818 5.345 4.527 0.001 0.000 0.388 879 F C -0.120 175.665 175.800 -0.025 0.000 1.259 879 F CA -0.664 57.294 58.000 -0.068 0.000 1.118 879 F CB 1.274 40.172 39.000 -0.169 0.000 1.512 879 F HN 0.642 nan 8.300 nan 0.000 0.502 880 A N 0.000 122.951 122.820 0.218 0.000 2.254 880 A HA 0.000 4.320 4.320 0.001 0.000 0.244 880 A CA 0.000 52.107 52.037 0.116 0.000 0.836 880 A CB 0.000 19.034 19.000 0.056 0.000 0.831 880 A HN 0.000 nan 8.150 nan 0.000 0.486