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 2o9v_1_A DATA FIRST_RESID 818 DATA SEQUENCE GIDPFTGEAI AKFNFNGDTQ VEMSFRKGER ITLLRQVDEN WYEGRIPGTS DATA SEQUENCE RQGIFPITYV DVIKRPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 818 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 818 G C 0.000 174.886 174.900 -0.023 0.000 0.946 818 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 819 I N -0.265 120.291 120.570 -0.023 0.000 2.091 819 I HA -0.044 4.130 4.170 0.007 0.000 0.239 819 I C 0.163 176.251 176.117 -0.047 0.000 1.061 819 I CA 1.678 62.959 61.300 -0.032 0.000 1.317 819 I CB -0.037 37.947 38.000 -0.026 0.000 1.031 819 I HN 0.216 nan 8.210 nan 0.000 0.401 820 D N 2.437 122.812 120.400 -0.042 0.000 2.338 820 D HA 0.107 4.751 4.640 0.007 0.000 0.255 820 D C -1.547 174.711 176.300 -0.070 0.000 1.237 820 D CA -2.234 51.726 54.000 -0.067 0.000 0.883 820 D CB 1.112 41.896 40.800 -0.027 0.000 1.087 820 D HN 0.219 nan 8.370 nan 0.000 0.485 821 P HA -0.121 nan 4.420 nan 0.000 0.221 821 P C 1.007 178.332 177.300 0.042 0.000 1.145 821 P CA 0.688 63.720 63.100 -0.114 0.000 0.795 821 P CB 0.056 31.620 31.700 -0.226 0.000 0.775 822 F N 0.223 120.175 119.950 0.003 0.000 2.789 822 F HA 0.075 4.606 4.527 0.006 0.000 0.300 822 F C 1.622 177.425 175.800 0.006 0.000 1.132 822 F CA -0.234 57.770 58.000 0.007 0.000 1.404 822 F CB -1.533 37.473 39.000 0.010 0.000 1.114 822 F HN -0.111 nan 8.300 nan 0.000 0.584 823 T N -1.752 112.902 114.554 0.166 0.000 2.882 823 T HA 0.637 4.991 4.350 0.007 0.000 0.287 823 T C 0.674 175.406 174.700 0.054 0.000 1.014 823 T CA -0.289 61.866 62.100 0.093 0.000 1.049 823 T CB 1.848 70.749 68.868 0.055 0.000 1.001 823 T HN 0.135 nan 8.240 nan 0.000 0.525 824 G N -0.371 108.438 108.800 0.014 0.000 2.642 824 G HA2 0.589 4.553 3.960 0.007 0.000 0.291 824 G HA3 0.589 4.553 3.960 0.007 0.000 0.291 824 G C -1.155 173.711 174.900 -0.055 0.000 1.345 824 G CA -0.750 44.333 45.100 -0.029 0.000 1.043 824 G HN 0.857 nan 8.290 nan 0.000 0.528 825 E N -1.756 118.393 120.200 -0.084 0.000 2.321 825 E HA 0.622 4.976 4.350 0.007 0.000 0.281 825 E C -0.728 175.805 176.600 -0.111 0.000 0.910 825 E CA -0.399 55.951 56.400 -0.084 0.000 0.770 825 E CB 1.698 31.364 29.700 -0.056 0.000 1.225 825 E HN 0.889 nan 8.360 nan 0.000 0.417 826 A N 3.868 126.608 122.820 -0.133 0.000 2.594 826 A HA 0.818 5.142 4.320 0.007 0.000 0.291 826 A C -1.378 176.101 177.584 -0.175 0.000 1.105 826 A CA -0.705 51.244 52.037 -0.147 0.000 0.694 826 A CB 1.086 19.987 19.000 -0.165 0.000 1.291 826 A HN 0.518 nan 8.150 nan 0.000 0.410 827 I N 1.060 121.528 120.570 -0.169 0.000 2.465 827 I HA 0.530 4.704 4.170 0.007 0.000 0.291 827 I C 0.686 176.664 176.117 -0.232 0.000 1.014 827 I CA -0.747 60.438 61.300 -0.192 0.000 1.093 827 I CB 1.974 39.892 38.000 -0.136 0.000 1.267 827 I HN 0.808 nan 8.210 nan 0.000 0.431 828 A N 6.019 128.654 122.820 -0.309 0.000 2.524 828 A HA 0.138 4.462 4.320 0.007 0.000 0.250 828 A C 1.010 178.514 177.584 -0.133 0.000 1.078 828 A CA 0.188 52.072 52.037 -0.255 0.000 0.761 828 A CB 0.108 18.965 19.000 -0.238 0.000 1.012 828 A HN 0.882 nan 8.150 nan 0.000 0.500 829 K N 0.978 121.276 120.400 -0.170 0.000 2.186 829 K HA 0.137 4.461 4.320 0.007 0.000 0.202 829 K C -0.765 175.347 176.600 -0.812 0.000 1.052 829 K CA 0.990 56.925 56.287 -0.587 0.000 0.965 829 K CB 0.063 32.028 32.500 -0.892 0.000 0.746 829 K HN 0.716 nan 8.250 nan 0.000 0.457 830 F N -0.231 119.813 119.950 0.157 0.000 2.662 830 F HA 0.269 4.799 4.527 0.006 0.000 0.312 830 F C -0.217 175.782 175.800 0.332 0.000 1.113 830 F CA -1.607 56.486 58.000 0.155 0.000 0.951 830 F CB 0.496 39.499 39.000 0.007 0.000 1.344 830 F HN -0.258 nan 8.300 nan 0.000 0.462 831 N N 1.086 120.054 118.700 0.446 0.000 2.454 831 N HA 0.149 4.893 4.740 0.007 0.000 0.254 831 N C -1.206 174.507 175.510 0.338 0.000 1.228 831 N CA 0.259 53.496 53.050 0.312 0.000 0.900 831 N CB 0.304 38.897 38.487 0.177 0.000 1.089 831 N HN 0.502 nan 8.380 nan 0.000 0.449 832 F N 1.351 121.163 119.950 -0.231 0.000 2.507 832 F HA 0.387 4.918 4.527 0.006 0.000 0.328 832 F C -0.814 174.745 175.800 -0.401 0.000 1.136 832 F CA -1.228 56.481 58.000 -0.485 0.000 0.930 832 F CB 0.811 39.101 39.000 -1.184 0.000 1.166 832 F HN 0.337 nan 8.300 nan 0.000 0.436 833 N N 4.307 122.489 118.700 -0.863 0.000 2.816 833 N HA 0.394 5.138 4.740 0.007 0.000 0.236 833 N C 0.100 175.043 175.510 -0.945 0.000 1.076 833 N CA -0.574 52.051 53.050 -0.708 0.000 0.902 833 N CB 1.309 39.606 38.487 -0.316 0.000 1.149 833 N HN 0.810 nan 8.380 nan 0.000 0.506 834 G N 0.468 108.559 108.800 -1.180 0.000 2.432 834 G HA2 -0.076 3.888 3.960 0.007 0.000 0.239 834 G HA3 -0.076 3.888 3.960 0.007 0.000 0.239 834 G C 0.393 175.111 174.900 -0.303 0.000 1.291 834 G CA -0.272 44.376 45.100 -0.753 0.000 0.863 834 G HN 0.429 nan 8.290 nan 0.000 0.560 835 D N -0.487 119.831 120.400 -0.136 0.000 2.162 835 D HA 0.023 4.667 4.640 0.007 0.000 0.203 835 D C 1.933 178.201 176.300 -0.054 0.000 0.967 835 D CA 1.666 55.621 54.000 -0.076 0.000 0.840 835 D CB 0.222 41.008 40.800 -0.023 0.000 0.972 835 D HN 0.577 nan 8.370 nan 0.000 0.482 836 T N -2.996 111.537 114.554 -0.035 0.000 2.858 836 T HA 0.243 4.597 4.350 0.007 0.000 0.285 836 T C 0.836 175.530 174.700 -0.010 0.000 1.052 836 T CA -0.714 61.372 62.100 -0.024 0.000 1.009 836 T CB 1.610 70.464 68.868 -0.023 0.000 1.241 836 T HN -0.210 nan 8.240 nan 0.000 0.542 837 Q N -0.133 119.664 119.800 -0.005 0.000 2.364 837 Q HA -0.003 4.341 4.340 0.007 0.000 0.207 837 Q C 2.110 178.128 176.000 0.029 0.000 0.970 837 Q CA 0.757 56.567 55.803 0.012 0.000 0.888 837 Q CB -0.399 28.343 28.738 0.007 0.000 0.951 837 Q HN 0.543 nan 8.270 nan 0.000 0.469 838 V N 0.731 120.655 119.914 0.017 0.000 2.591 838 V HA -0.135 3.989 4.120 0.007 0.000 0.249 838 V C 0.616 176.754 176.094 0.074 0.000 1.053 838 V CA 1.138 63.448 62.300 0.016 0.000 1.068 838 V CB -0.126 31.672 31.823 -0.041 0.000 0.689 838 V HN 0.245 nan 8.190 nan 0.000 0.462 839 E N 0.071 120.338 120.200 0.112 0.000 2.343 839 E HA 0.346 4.700 4.350 0.007 0.000 0.269 839 E C -0.218 176.553 176.600 0.285 0.000 1.047 839 E CA 0.010 56.577 56.400 0.279 0.000 0.874 839 E CB 0.994 30.893 29.700 0.331 0.000 1.033 839 E HN 0.247 nan 8.360 nan 0.000 0.409 840 M N 2.248 122.131 119.600 0.472 0.000 2.061 840 M HA 0.301 4.785 4.480 0.007 0.000 0.346 840 M C -0.926 175.599 176.300 0.376 0.000 1.112 840 M CA -0.242 55.295 55.300 0.395 0.000 1.021 840 M CB 0.740 33.628 32.600 0.479 0.000 1.530 840 M HN 0.372 nan 8.290 nan 0.000 0.437 841 S N 4.841 120.598 115.700 0.094 0.000 2.592 841 S HA 0.691 5.165 4.470 0.007 0.000 0.271 841 S C -0.712 173.921 174.600 0.055 0.000 1.326 841 S CA -0.336 57.783 58.200 -0.136 0.000 1.024 841 S CB 0.517 63.592 63.200 -0.208 0.000 0.921 841 S HN 0.610 nan 8.310 nan 0.000 0.527 842 F N -1.069 118.946 119.950 0.108 0.000 2.779 842 F HA 0.702 5.230 4.527 0.003 0.000 0.316 842 F C -0.818 175.037 175.800 0.091 0.000 1.164 842 F CA -1.522 56.521 58.000 0.072 0.000 0.924 842 F CB 0.965 39.976 39.000 0.018 0.000 1.348 842 F HN 0.299 nan 8.300 nan 0.000 0.467 843 R N 0.731 121.471 120.500 0.400 0.000 2.732 843 R HA 0.425 4.769 4.340 0.007 0.000 0.278 843 R C -0.831 175.645 176.300 0.295 0.000 0.976 843 R CA -1.329 54.934 56.100 0.271 0.000 0.963 843 R CB 1.979 32.366 30.300 0.145 0.000 1.150 843 R HN 0.751 nan 8.270 nan 0.000 0.478 844 K N 0.572 121.112 120.400 0.232 0.000 2.550 844 K HA -0.106 4.218 4.320 0.007 0.000 0.280 844 K C 0.674 177.305 176.600 0.052 0.000 0.987 844 K CA 1.657 58.026 56.287 0.137 0.000 1.048 844 K CB 0.110 32.669 32.500 0.097 0.000 0.879 844 K HN 0.809 nan 8.250 nan 0.000 0.491 845 G N 2.598 111.388 108.800 -0.016 0.000 2.225 845 G HA2 -0.262 3.702 3.960 0.007 0.000 0.254 845 G HA3 -0.262 3.702 3.960 0.007 0.000 0.254 845 G C -0.230 174.633 174.900 -0.062 0.000 0.988 845 G CA 0.215 45.287 45.100 -0.047 0.000 0.625 845 G HN 0.699 nan 8.290 nan 0.000 0.527 846 E N 1.081 121.244 120.200 -0.063 0.000 2.392 846 E HA 0.309 4.663 4.350 0.007 0.000 0.264 846 E C 0.439 176.931 176.600 -0.181 0.000 1.024 846 E CA -0.328 56.013 56.400 -0.098 0.000 0.903 846 E CB 0.491 30.147 29.700 -0.073 0.000 0.963 846 E HN 0.175 nan 8.360 nan 0.000 0.432 847 R N 2.573 122.988 120.500 -0.142 0.000 2.308 847 R HA 0.409 4.753 4.340 0.007 0.000 0.305 847 R C -0.096 176.095 176.300 -0.181 0.000 1.053 847 R CA -0.259 55.749 56.100 -0.153 0.000 0.957 847 R CB 0.385 30.627 30.300 -0.097 0.000 1.022 847 R HN 0.459 nan 8.270 nan 0.000 0.461 848 I N 1.310 121.748 120.570 -0.221 0.000 2.465 848 I HA 0.190 4.364 4.170 0.007 0.000 0.291 848 I C 0.138 176.186 176.117 -0.116 0.000 1.014 848 I CA -0.682 60.486 61.300 -0.220 0.000 1.093 848 I CB 2.371 40.108 38.000 -0.438 0.000 1.267 848 I HN 0.312 nan 8.210 nan 0.000 0.431 849 T N 6.983 121.508 114.554 -0.049 0.000 2.729 849 T HA 0.411 4.765 4.350 0.007 0.000 0.296 849 T C 0.052 174.768 174.700 0.027 0.000 0.928 849 T CA -0.331 61.761 62.100 -0.013 0.000 1.045 849 T CB 0.117 68.990 68.868 0.009 0.000 0.902 849 T HN 0.252 nan 8.240 nan 0.000 0.500 850 L N 4.831 126.043 121.223 -0.017 0.000 2.319 850 L HA 0.333 4.677 4.340 0.007 0.000 0.280 850 L C 1.159 178.043 176.870 0.023 0.000 1.099 850 L CA -0.404 54.417 54.840 -0.032 0.000 0.828 850 L CB 0.752 42.659 42.059 -0.252 0.000 1.150 850 L HN 0.622 nan 8.230 nan 0.000 0.442 851 L N 3.332 124.597 121.223 0.069 0.000 2.286 851 L HA 0.222 4.566 4.340 0.007 0.000 0.203 851 L C 0.548 177.468 176.870 0.083 0.000 1.068 851 L CA 0.398 55.286 54.840 0.080 0.000 0.811 851 L CB 0.085 42.198 42.059 0.089 0.000 0.989 851 L HN 0.686 nan 8.230 nan 0.000 0.467 852 R N -0.706 119.857 120.500 0.105 0.000 2.663 852 R HA 0.345 4.689 4.340 0.007 0.000 0.267 852 R C -1.163 175.259 176.300 0.204 0.000 1.038 852 R CA -0.727 55.444 56.100 0.118 0.000 0.886 852 R CB 1.306 31.646 30.300 0.066 0.000 1.249 852 R HN -0.171 nan 8.270 nan 0.000 0.463 853 Q N 1.729 121.640 119.800 0.185 0.000 2.390 853 Q HA 0.223 4.567 4.340 0.007 0.000 0.249 853 Q C 0.007 176.007 176.000 -0.000 0.000 0.996 853 Q CA -0.466 55.392 55.803 0.091 0.000 0.899 853 Q CB 1.724 30.483 28.738 0.035 0.000 1.216 853 Q HN 0.639 nan 8.270 nan 0.000 0.465 854 V N 3.352 123.256 119.914 -0.017 0.000 2.323 854 V HA -0.118 4.006 4.120 0.007 0.000 0.244 854 V C 0.637 176.723 176.094 -0.013 0.000 1.041 854 V CA 2.077 64.371 62.300 -0.009 0.000 1.025 854 V CB -0.429 31.390 31.823 -0.007 0.000 0.656 854 V HN 0.937 nan 8.190 nan 0.000 0.451 855 D N -1.985 118.409 120.400 -0.011 0.000 3.103 855 D HA 0.030 4.674 4.640 0.007 0.000 0.337 855 D C 0.994 177.267 176.300 -0.044 0.000 1.356 855 D CA 0.093 54.090 54.000 -0.005 0.000 0.951 855 D CB 0.027 40.850 40.800 0.038 0.000 1.438 855 D HN 0.033 nan 8.370 nan 0.000 0.562 856 E N -0.018 120.166 120.200 -0.027 0.000 2.265 856 E HA -0.149 4.205 4.350 0.007 0.000 0.196 856 E C 0.096 176.626 176.600 -0.116 0.000 0.996 856 E CA 1.170 57.531 56.400 -0.064 0.000 0.832 856 E CB -0.345 29.336 29.700 -0.033 0.000 0.756 856 E HN 0.366 nan 8.360 nan 0.000 0.491 857 N N -0.883 117.765 118.700 -0.086 0.000 2.227 857 N HA 0.096 4.840 4.740 0.007 0.000 0.196 857 N C -0.908 174.290 175.510 -0.521 0.000 1.142 857 N CA 0.187 53.086 53.050 -0.251 0.000 0.887 857 N CB 0.399 38.775 38.487 -0.186 0.000 1.022 857 N HN 0.092 nan 8.380 nan 0.000 0.500 858 W N 0.132 121.256 121.300 -0.293 0.000 2.998 858 W HA 0.443 5.106 4.660 0.004 0.000 0.335 858 W C -0.791 175.441 176.519 -0.479 0.000 1.110 858 W CA -0.652 56.491 57.345 -0.337 0.000 1.230 858 W CB 0.558 29.888 29.460 -0.217 0.000 1.405 858 W HN -0.190 nan 8.180 nan 0.000 0.493 859 Y N 1.007 121.141 120.300 -0.276 0.000 2.453 859 Y HA 0.353 4.908 4.550 0.007 0.000 0.326 859 Y C 0.428 176.012 175.900 -0.526 0.000 1.186 859 Y CA -1.036 56.812 58.100 -0.419 0.000 1.200 859 Y CB 1.582 39.688 38.460 -0.590 0.000 1.247 859 Y HN 0.310 nan 8.280 nan 0.000 0.482 860 E N 0.897 121.065 120.200 -0.053 0.000 2.191 860 E HA 0.618 4.972 4.350 0.007 0.000 0.278 860 E C -0.672 175.994 176.600 0.111 0.000 0.972 860 E CA -0.466 55.932 56.400 -0.004 0.000 0.804 860 E CB 1.239 30.972 29.700 0.055 0.000 1.110 860 E HN 0.867 nan 8.360 nan 0.000 0.394 861 G N 2.775 111.774 108.800 0.332 0.000 2.687 861 G HA2 0.599 4.563 3.960 0.007 0.000 0.291 861 G HA3 0.599 4.563 3.960 0.007 0.000 0.291 861 G C -1.446 173.642 174.900 0.314 0.000 1.420 861 G CA -0.957 44.378 45.100 0.392 0.000 0.796 861 G HN 0.636 nan 8.290 nan 0.000 0.485 862 R N -1.256 119.357 120.500 0.189 0.000 2.739 862 R HA 0.670 5.014 4.340 0.007 0.000 0.271 862 R C -1.403 174.930 176.300 0.057 0.000 1.010 862 R CA -0.973 55.202 56.100 0.125 0.000 0.897 862 R CB 1.590 31.949 30.300 0.098 0.000 1.236 862 R HN 0.328 nan 8.270 nan 0.000 0.466 863 I N 2.203 122.799 120.570 0.044 0.000 2.315 863 I HA 0.318 4.492 4.170 0.007 0.000 0.291 863 I C -2.136 173.986 176.117 0.008 0.000 1.006 863 I CA -2.792 58.511 61.300 0.005 0.000 1.265 863 I CB 1.033 39.041 38.000 0.013 0.000 1.387 863 I HN 0.456 nan 8.210 nan 0.000 0.475 864 P HA 0.101 nan 4.420 nan 0.000 0.264 864 P C 0.888 178.189 177.300 0.002 0.000 1.183 864 P CA 0.584 63.682 63.100 -0.002 0.000 0.763 864 P CB 0.542 32.234 31.700 -0.013 0.000 0.807 865 G N 1.156 109.959 108.800 0.006 0.000 2.148 865 G HA2 -0.197 3.767 3.960 0.007 0.000 0.254 865 G HA3 -0.197 3.767 3.960 0.007 0.000 0.254 865 G C 0.285 175.192 174.900 0.013 0.000 0.981 865 G CA 0.523 45.627 45.100 0.007 0.000 0.670 865 G HN 0.901 nan 8.290 nan 0.000 0.528 866 T N -3.617 110.948 114.554 0.019 0.000 2.831 866 T HA 0.724 5.078 4.350 0.007 0.000 0.287 866 T C 1.065 175.784 174.700 0.031 0.000 1.070 866 T CA 0.749 62.864 62.100 0.025 0.000 1.010 866 T CB 1.443 70.329 68.868 0.030 0.000 1.264 866 T HN 1.192 nan 8.240 nan 0.000 0.532 867 S N -0.998 114.723 115.700 0.035 0.000 2.582 867 S HA 0.291 4.765 4.470 0.007 0.000 0.234 867 S C 0.355 174.987 174.600 0.054 0.000 0.961 867 S CA -0.840 57.384 58.200 0.040 0.000 0.953 867 S CB -0.511 62.710 63.200 0.034 0.000 0.800 867 S HN 0.655 nan 8.310 nan 0.000 0.471 868 R N 1.891 122.429 120.500 0.063 0.000 2.347 868 R HA 0.477 4.821 4.340 0.007 0.000 0.304 868 R C -0.166 176.200 176.300 0.111 0.000 1.072 868 R CA 0.028 56.180 56.100 0.087 0.000 0.980 868 R CB 0.458 30.813 30.300 0.092 0.000 0.986 868 R HN 0.534 nan 8.270 nan 0.000 0.448 869 Q N 1.379 121.258 119.800 0.132 0.000 2.391 869 Q HA 0.576 4.920 4.340 0.007 0.000 0.279 869 Q C -1.231 174.886 176.000 0.195 0.000 1.028 869 Q CA -0.599 55.302 55.803 0.164 0.000 0.836 869 Q CB 2.380 31.190 28.738 0.120 0.000 1.414 869 Q HN 0.782 nan 8.270 nan 0.000 0.397 870 G N 1.563 110.523 108.800 0.267 0.000 2.323 870 G HA2 0.317 4.281 3.960 0.007 0.000 0.291 870 G HA3 0.317 4.281 3.960 0.007 0.000 0.291 870 G C -1.419 173.688 174.900 0.344 0.000 1.278 870 G CA -0.345 44.911 45.100 0.259 0.000 0.860 870 G HN 0.890 nan 8.290 nan 0.000 0.504 871 I N -1.530 119.217 120.570 0.295 0.000 2.793 871 I HA 0.983 5.157 4.170 0.007 0.000 0.313 871 I C -0.420 176.039 176.117 0.570 0.000 0.998 871 I CA -1.166 60.280 61.300 0.244 0.000 1.140 871 I CB 1.786 39.834 38.000 0.081 0.000 1.327 871 I HN 0.856 nan 8.210 nan 0.000 0.491 872 F N 0.382 120.665 119.950 0.554 0.000 2.744 872 F HA 0.719 5.252 4.527 0.009 0.000 0.311 872 F C -3.265 172.395 175.800 -0.233 0.000 1.144 872 F CA -2.550 55.512 58.000 0.105 0.000 0.938 872 F CB 0.373 39.458 39.000 0.143 0.000 1.292 872 F HN 0.182 nan 8.300 nan 0.000 0.444 873 P HA 0.279 nan 4.420 nan 0.000 0.275 873 P C 1.008 178.229 177.300 -0.132 0.000 1.227 873 P CA -0.329 62.258 63.100 -0.856 0.000 0.781 873 P CB 0.881 32.081 31.700 -0.833 0.000 0.906 874 I N 1.045 121.487 120.570 -0.213 0.000 2.335 874 I HA -0.218 3.956 4.170 0.007 0.000 0.251 874 I C 1.573 177.781 176.117 0.153 0.000 1.129 874 I CA 2.298 63.617 61.300 0.032 0.000 1.402 874 I CB -1.996 35.880 38.000 -0.207 0.000 1.069 874 I HN 0.310 nan 8.210 nan 0.000 0.424 875 T N -2.621 111.984 114.554 0.086 0.000 3.051 875 T HA -0.114 4.240 4.350 0.007 0.000 0.269 875 T C 1.455 176.297 174.700 0.236 0.000 1.127 875 T CA 1.034 63.213 62.100 0.131 0.000 1.107 875 T CB -0.830 68.076 68.868 0.064 0.000 0.898 875 T HN 0.496 nan 8.240 nan 0.000 0.517 876 Y N 1.830 122.236 120.300 0.176 0.000 2.490 876 Y HA 0.419 4.972 4.550 0.006 0.000 0.281 876 Y C 1.054 177.113 175.900 0.265 0.000 1.174 876 Y CA -0.898 57.410 58.100 0.347 0.000 1.295 876 Y CB 0.221 38.863 38.460 0.302 0.000 1.062 876 Y HN 0.304 nan 8.280 nan 0.000 0.522 877 V N -3.517 116.566 119.914 0.282 0.000 2.962 877 V HA 0.487 4.611 4.120 0.007 0.000 0.313 877 V C -0.981 175.145 176.094 0.053 0.000 1.099 877 V CA -1.161 61.198 62.300 0.099 0.000 0.971 877 V CB 2.549 34.427 31.823 0.092 0.000 1.028 877 V HN -0.131 nan 8.190 nan 0.000 0.430 878 D N 2.226 122.605 120.400 -0.035 0.000 2.373 878 D HA 0.417 5.061 4.640 0.007 0.000 0.227 878 D C -0.625 175.656 176.300 -0.032 0.000 1.091 878 D CA -0.068 53.913 54.000 -0.033 0.000 0.840 878 D CB 1.908 42.664 40.800 -0.073 0.000 1.060 878 D HN 0.540 nan 8.370 nan 0.000 0.502 879 V N 6.204 126.120 119.914 0.004 0.000 2.408 879 V HA 0.115 4.239 4.120 0.007 0.000 0.267 879 V C 1.581 177.662 176.094 -0.022 0.000 1.047 879 V CA -0.175 62.117 62.300 -0.015 0.000 0.937 879 V CB 1.172 33.019 31.823 0.040 0.000 0.999 879 V HN 0.528 nan 8.190 nan 0.000 0.472 880 I N 3.388 123.932 120.570 -0.043 0.000 2.585 880 I HA 0.130 4.304 4.170 0.007 0.000 0.254 880 I C 1.070 177.174 176.117 -0.021 0.000 1.129 880 I CA 1.038 62.319 61.300 -0.032 0.000 1.455 880 I CB 0.195 38.171 38.000 -0.041 0.000 1.111 880 I HN 0.528 nan 8.210 nan 0.000 0.433 881 K N 1.000 121.384 120.400 -0.028 0.000 2.525 881 K HA 0.378 4.702 4.320 0.007 0.000 0.254 881 K C -0.619 175.970 176.600 -0.019 0.000 0.934 881 K CA -0.794 55.485 56.287 -0.012 0.000 0.802 881 K CB 1.431 33.924 32.500 -0.012 0.000 1.295 881 K HN -0.031 nan 8.250 nan 0.000 0.433 882 R N 3.261 123.769 120.500 0.012 0.000 2.582 882 R HA 0.384 4.728 4.340 0.007 0.000 0.271 882 R C -2.365 173.951 176.300 0.027 0.000 1.078 882 R CA -1.396 54.723 56.100 0.031 0.000 1.127 882 R CB 0.263 30.603 30.300 0.067 0.000 1.038 882 R HN 0.290 nan 8.270 nan 0.000 0.500 883 P HA 0.167 nan 4.420 nan 0.000 0.274 883 P C -0.673 176.657 177.300 0.050 0.000 1.231 883 P CA -0.274 62.856 63.100 0.050 0.000 0.790 883 P CB 0.945 32.683 31.700 0.064 0.000 0.951 884 L N 0.000 121.245 121.223 0.037 0.000 2.949 884 L HA 0.000 4.344 4.340 0.007 0.000 0.249 884 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 884 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 884 L HN 0.000 nan 8.230 nan 0.000 0.502