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 2o9s_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 4.126 3.960 0.276 0.000 0.244 818 G C 0.000 174.909 174.900 0.015 0.000 0.946 818 G CA 0.000 45.105 45.100 0.008 0.000 0.502 819 I N 0.217 120.798 120.570 0.018 0.000 2.286 819 I HA -0.036 4.300 4.170 0.276 0.000 0.248 819 I C 1.204 177.344 176.117 0.039 0.000 1.115 819 I CA 0.997 62.310 61.300 0.022 0.000 1.392 819 I CB -0.578 37.432 38.000 0.017 0.000 1.065 819 I HN 0.486 nan 8.210 nan 0.000 0.418 820 D N 3.167 123.597 120.400 0.050 0.000 2.472 820 D HA -0.036 4.769 4.640 0.276 0.000 0.248 820 D C -1.491 174.881 176.300 0.120 0.000 1.174 820 D CA -1.566 52.484 54.000 0.083 0.000 0.883 820 D CB 1.277 42.122 40.800 0.075 0.000 1.149 820 D HN 0.095 nan 8.370 nan 0.000 0.488 821 P HA -0.087 nan 4.420 nan 0.000 0.230 821 P C 1.204 178.563 177.300 0.098 0.000 1.158 821 P CA 0.452 63.616 63.100 0.107 0.000 0.769 821 P CB 0.004 31.758 31.700 0.088 0.000 0.807 822 F N 0.936 120.889 119.950 0.004 0.000 2.558 822 F HA -0.020 4.509 4.527 0.004 0.000 0.298 822 F C 1.802 177.607 175.800 0.009 0.000 1.119 822 F CA 0.710 58.715 58.000 0.008 0.000 1.451 822 F CB -1.410 37.597 39.000 0.011 0.000 1.091 822 F HN -0.085 nan 8.300 nan 0.000 0.563 823 T N -1.556 113.093 114.554 0.158 0.000 2.860 823 T HA 0.548 5.063 4.350 0.276 0.000 0.299 823 T C 0.671 175.387 174.700 0.027 0.000 1.045 823 T CA -0.286 61.864 62.100 0.084 0.000 1.071 823 T CB 1.376 70.280 68.868 0.060 0.000 0.985 823 T HN 0.142 nan 8.240 nan 0.000 0.537 824 G N 0.259 109.058 108.800 -0.003 0.000 2.613 824 G HA2 0.618 4.744 3.960 0.276 0.000 0.303 824 G HA3 0.618 4.744 3.960 0.276 0.000 0.303 824 G C -0.972 173.887 174.900 -0.069 0.000 1.312 824 G CA -0.760 44.313 45.100 -0.044 0.000 1.036 824 G HN 0.738 nan 8.290 nan 0.000 0.513 825 E N -1.062 119.085 120.200 -0.089 0.000 2.331 825 E HA 0.611 5.127 4.350 0.276 0.000 0.275 825 E C -0.728 175.801 176.600 -0.118 0.000 0.895 825 E CA -0.640 55.704 56.400 -0.093 0.000 0.753 825 E CB 2.308 31.968 29.700 -0.066 0.000 1.216 825 E HN 0.728 nan 8.360 nan 0.000 0.434 826 A N 2.557 125.293 122.820 -0.140 0.000 2.594 826 A HA 0.736 5.221 4.320 0.276 0.000 0.291 826 A C -1.382 176.101 177.584 -0.168 0.000 1.105 826 A CA -0.653 51.294 52.037 -0.149 0.000 0.694 826 A CB 1.200 20.094 19.000 -0.177 0.000 1.291 826 A HN 0.380 nan 8.150 nan 0.000 0.410 827 I N 1.352 121.829 120.570 -0.155 0.000 2.406 827 I HA 0.506 4.842 4.170 0.276 0.000 0.290 827 I C 0.866 176.867 176.117 -0.193 0.000 0.999 827 I CA -0.493 60.707 61.300 -0.165 0.000 1.124 827 I CB 0.903 38.833 38.000 -0.116 0.000 1.289 827 I HN 0.855 nan 8.210 nan 0.000 0.441 828 A N 6.077 128.746 122.820 -0.252 0.000 2.546 828 A HA 0.046 4.532 4.320 0.276 0.000 0.243 828 A C 1.300 178.838 177.584 -0.078 0.000 1.063 828 A CA 0.250 52.176 52.037 -0.184 0.000 0.757 828 A CB 0.162 19.086 19.000 -0.127 0.000 0.991 828 A HN 0.897 nan 8.150 nan 0.000 0.503 829 K N 1.690 122.039 120.400 -0.085 0.000 2.168 829 K HA 0.196 4.682 4.320 0.276 0.000 0.201 829 K C -0.593 175.695 176.600 -0.521 0.000 1.049 829 K CA 0.691 56.749 56.287 -0.382 0.000 0.974 829 K CB 0.116 32.296 32.500 -0.533 0.000 0.792 829 K HN 0.675 nan 8.250 nan 0.000 0.463 830 F N 0.928 120.998 119.950 0.201 0.000 2.603 830 F HA 0.332 5.025 4.527 0.277 0.000 0.317 830 F C -0.121 175.891 175.800 0.352 0.000 1.066 830 F CA -1.587 56.540 58.000 0.212 0.000 0.941 830 F CB 1.057 40.130 39.000 0.121 0.000 1.291 830 F HN -0.163 nan 8.300 nan 0.000 0.472 831 N N 1.049 120.015 118.700 0.444 0.000 2.416 831 N HA 0.173 5.079 4.740 0.276 0.000 0.246 831 N C -1.265 174.399 175.510 0.257 0.000 1.260 831 N CA 0.238 53.455 53.050 0.278 0.000 0.897 831 N CB 0.355 38.933 38.487 0.152 0.000 1.110 831 N HN 0.488 nan 8.380 nan 0.000 0.439 832 F N 1.042 120.771 119.950 -0.367 0.000 2.573 832 F HA 0.397 5.090 4.527 0.277 0.000 0.316 832 F C -1.251 174.246 175.800 -0.506 0.000 1.148 832 F CA -0.956 56.653 58.000 -0.652 0.000 0.940 832 F CB 1.082 39.303 39.000 -1.299 0.000 1.214 832 F HN 0.221 nan 8.300 nan 0.000 0.448 833 N N 3.662 121.730 118.700 -1.052 0.000 2.444 833 N HA 0.407 5.313 4.740 0.276 0.000 0.262 833 N C 0.084 174.879 175.510 -1.192 0.000 0.974 833 N CA -0.320 52.228 53.050 -0.837 0.000 0.933 833 N CB 1.909 40.141 38.487 -0.425 0.000 1.137 833 N HN 0.870 nan 8.380 nan 0.000 0.498 834 G N 0.565 108.843 108.800 -0.871 0.000 2.554 834 G HA2 -0.075 4.051 3.960 0.276 0.000 0.238 834 G HA3 -0.075 4.051 3.960 0.276 0.000 0.238 834 G C 0.712 175.468 174.900 -0.240 0.000 1.259 834 G CA -0.108 44.710 45.100 -0.470 0.000 0.843 834 G HN 0.512 nan 8.290 nan 0.000 0.582 835 D N -1.012 119.348 120.400 -0.067 0.000 2.162 835 D HA 0.029 4.834 4.640 0.276 0.000 0.203 835 D C 1.717 178.004 176.300 -0.022 0.000 0.967 835 D CA 1.629 55.611 54.000 -0.029 0.000 0.840 835 D CB 0.282 41.110 40.800 0.047 0.000 0.972 835 D HN 0.577 nan 8.370 nan 0.000 0.482 836 T N -2.913 111.641 114.554 -0.001 0.000 2.838 836 T HA 0.305 4.820 4.350 0.276 0.000 0.292 836 T C 0.507 175.212 174.700 0.009 0.000 1.113 836 T CA -0.546 61.551 62.100 -0.004 0.000 1.008 836 T CB 1.282 70.146 68.868 -0.007 0.000 1.259 836 T HN -0.065 nan 8.240 nan 0.000 0.520 837 Q N 0.923 120.727 119.800 0.008 0.000 2.515 837 Q HA 0.046 4.552 4.340 0.276 0.000 0.212 837 Q C 1.675 177.699 176.000 0.040 0.000 0.970 837 Q CA 1.501 57.318 55.803 0.022 0.000 0.941 837 Q CB -1.065 27.682 28.738 0.014 0.000 0.998 837 Q HN 0.736 nan 8.270 nan 0.000 0.518 838 V N -2.406 117.525 119.914 0.029 0.000 3.041 838 V HA 0.034 4.320 4.120 0.276 0.000 0.260 838 V C 0.436 176.582 176.094 0.088 0.000 1.105 838 V CA 0.458 62.779 62.300 0.034 0.000 1.125 838 V CB -0.594 31.220 31.823 -0.016 0.000 0.730 838 V HN 0.286 nan 8.190 nan 0.000 0.479 839 E N 1.171 121.449 120.200 0.131 0.000 2.283 839 E HA 0.452 4.968 4.350 0.276 0.000 0.278 839 E C -0.513 176.275 176.600 0.314 0.000 1.027 839 E CA -0.415 56.162 56.400 0.295 0.000 0.843 839 E CB 1.706 31.632 29.700 0.377 0.000 1.062 839 E HN 0.437 nan 8.360 nan 0.000 0.401 840 M N 2.638 122.522 119.600 0.473 0.000 2.080 840 M HA 0.209 4.855 4.480 0.276 0.000 0.350 840 M C -0.875 175.676 176.300 0.419 0.000 1.173 840 M CA -0.197 55.345 55.300 0.404 0.000 1.052 840 M CB 0.734 33.610 32.600 0.460 0.000 1.577 840 M HN 0.346 nan 8.290 nan 0.000 0.455 841 S N 5.160 120.953 115.700 0.156 0.000 2.601 841 S HA 0.737 5.372 4.470 0.276 0.000 0.271 841 S C -0.742 173.914 174.600 0.094 0.000 1.305 841 S CA -0.423 57.742 58.200 -0.060 0.000 1.022 841 S CB 0.592 63.709 63.200 -0.138 0.000 0.940 841 S HN 0.620 nan 8.310 nan 0.000 0.525 842 F N -1.154 118.844 119.950 0.080 0.000 2.817 842 F HA 0.673 5.368 4.527 0.280 0.000 0.317 842 F C -0.944 174.892 175.800 0.060 0.000 1.168 842 F CA -1.463 56.561 58.000 0.040 0.000 0.911 842 F CB 0.995 39.983 39.000 -0.019 0.000 1.337 842 F HN 0.309 nan 8.300 nan 0.000 0.464 843 R N 0.772 121.485 120.500 0.354 0.000 2.778 843 R HA 0.411 4.916 4.340 0.276 0.000 0.277 843 R C -0.939 175.523 176.300 0.269 0.000 0.977 843 R CA -1.357 54.893 56.100 0.250 0.000 0.950 843 R CB 2.184 32.564 30.300 0.133 0.000 1.165 843 R HN 0.819 nan 8.270 nan 0.000 0.474 844 K N 0.649 121.181 120.400 0.219 0.000 2.513 844 K HA -0.181 4.305 4.320 0.276 0.000 0.275 844 K C 0.634 177.267 176.600 0.056 0.000 1.025 844 K CA 1.735 58.097 56.287 0.125 0.000 1.125 844 K CB -0.088 32.465 32.500 0.088 0.000 0.843 844 K HN 0.840 nan 8.250 nan 0.000 0.486 845 G N 2.827 111.627 108.800 0.001 0.000 2.213 845 G HA2 -0.238 3.888 3.960 0.276 0.000 0.236 845 G HA3 -0.238 3.888 3.960 0.276 0.000 0.236 845 G C -0.386 174.488 174.900 -0.043 0.000 0.991 845 G CA 0.109 45.194 45.100 -0.025 0.000 0.629 845 G HN 0.689 nan 8.290 nan 0.000 0.517 846 E N 0.879 121.049 120.200 -0.051 0.000 2.316 846 E HA 0.358 4.873 4.350 0.276 0.000 0.275 846 E C 0.626 177.127 176.600 -0.164 0.000 1.029 846 E CA -0.568 55.780 56.400 -0.087 0.000 0.871 846 E CB 1.001 30.657 29.700 -0.073 0.000 1.022 846 E HN 0.393 nan 8.360 nan 0.000 0.418 847 R N 3.359 123.781 120.500 -0.130 0.000 2.438 847 R HA 0.273 4.778 4.340 0.276 0.000 0.287 847 R C -0.692 175.498 176.300 -0.183 0.000 1.077 847 R CA 0.020 56.032 56.100 -0.146 0.000 1.034 847 R CB 0.390 30.633 30.300 -0.094 0.000 0.993 847 R HN 0.476 nan 8.270 nan 0.000 0.459 848 I N 2.746 123.185 120.570 -0.219 0.000 2.533 848 I HA 0.178 4.513 4.170 0.276 0.000 0.290 848 I C -0.249 175.786 176.117 -0.137 0.000 1.056 848 I CA -0.780 60.382 61.300 -0.230 0.000 1.057 848 I CB 2.445 40.181 38.000 -0.440 0.000 1.240 848 I HN 0.586 nan 8.210 nan 0.000 0.423 849 T N 6.909 121.419 114.554 -0.073 0.000 2.814 849 T HA 0.398 4.914 4.350 0.276 0.000 0.297 849 T C -0.011 174.679 174.700 -0.015 0.000 0.956 849 T CA -0.176 61.901 62.100 -0.038 0.000 1.123 849 T CB 0.185 69.050 68.868 -0.006 0.000 0.902 849 T HN 0.249 nan 8.240 nan 0.000 0.528 850 L N 5.071 126.255 121.223 -0.064 0.000 2.264 850 L HA 0.355 4.860 4.340 0.276 0.000 0.289 850 L C 1.169 178.040 176.870 0.001 0.000 1.044 850 L CA -0.475 54.302 54.840 -0.104 0.000 0.807 850 L CB 0.872 42.722 42.059 -0.349 0.000 1.192 850 L HN 0.618 nan 8.230 nan 0.000 0.425 851 L N 2.165 123.426 121.223 0.063 0.000 2.168 851 L HA 0.172 4.678 4.340 0.276 0.000 0.203 851 L C 0.646 177.585 176.870 0.114 0.000 1.078 851 L CA 0.565 55.457 54.840 0.086 0.000 0.780 851 L CB 0.021 42.130 42.059 0.084 0.000 0.939 851 L HN 0.570 nan 8.230 nan 0.000 0.451 852 R N -0.278 120.320 120.500 0.163 0.000 2.579 852 R HA 0.167 4.672 4.340 0.276 0.000 0.260 852 R C -1.278 175.173 176.300 0.250 0.000 1.103 852 R CA -0.388 55.815 56.100 0.171 0.000 0.942 852 R CB 0.946 31.306 30.300 0.099 0.000 1.251 852 R HN -0.049 nan 8.270 nan 0.000 0.450 853 Q N 3.659 123.568 119.800 0.183 0.000 2.389 853 Q HA 0.209 4.714 4.340 0.276 0.000 0.244 853 Q C 0.668 176.638 176.000 -0.050 0.000 1.056 853 Q CA -0.179 55.577 55.803 -0.078 0.000 0.908 853 Q CB 1.007 29.614 28.738 -0.218 0.000 1.273 853 Q HN 0.647 nan 8.270 nan 0.000 0.471 854 V N 0.633 120.524 119.914 -0.039 0.000 2.951 854 V HA 0.066 4.351 4.120 0.276 0.000 0.255 854 V C 0.305 176.395 176.094 -0.007 0.000 1.088 854 V CA 1.276 63.572 62.300 -0.008 0.000 1.109 854 V CB -0.387 31.432 31.823 -0.006 0.000 0.724 854 V HN 0.816 nan 8.190 nan 0.000 0.471 855 D N -0.747 119.651 120.400 -0.003 0.000 3.103 855 D HA 0.088 4.894 4.640 0.276 0.000 0.337 855 D C 1.075 177.363 176.300 -0.018 0.000 1.356 855 D CA 0.226 54.236 54.000 0.015 0.000 0.951 855 D CB 0.191 41.028 40.800 0.062 0.000 1.438 855 D HN 0.080 nan 8.370 nan 0.000 0.562 856 E N 0.106 120.307 120.200 0.001 0.000 2.338 856 E HA -0.151 4.364 4.350 0.276 0.000 0.197 856 E C 0.567 177.121 176.600 -0.076 0.000 1.007 856 E CA 1.272 57.650 56.400 -0.037 0.000 0.849 856 E CB -0.240 29.451 29.700 -0.014 0.000 0.774 856 E HN 0.425 nan 8.360 nan 0.000 0.506 857 N N -1.113 117.559 118.700 -0.046 0.000 2.397 857 N HA 0.063 4.969 4.740 0.276 0.000 0.190 857 N C -0.818 174.452 175.510 -0.401 0.000 1.099 857 N CA 0.071 53.000 53.050 -0.203 0.000 0.876 857 N CB 0.476 38.847 38.487 -0.193 0.000 1.143 857 N HN 0.021 nan 8.380 nan 0.000 0.468 858 W N -0.209 120.955 121.300 -0.227 0.000 2.844 858 W HA 0.473 5.296 4.660 0.272 0.000 0.340 858 W C -1.081 175.178 176.519 -0.433 0.000 1.093 858 W CA -0.648 56.530 57.345 -0.278 0.000 1.212 858 W CB 0.713 30.066 29.460 -0.179 0.000 1.422 858 W HN -0.199 nan 8.180 nan 0.000 0.515 859 Y N 1.010 121.150 120.300 -0.268 0.000 2.420 859 Y HA 0.271 4.988 4.550 0.277 0.000 0.334 859 Y C 0.416 176.066 175.900 -0.417 0.000 1.094 859 Y CA -1.036 56.816 58.100 -0.413 0.000 1.126 859 Y CB 1.596 39.638 38.460 -0.697 0.000 1.217 859 Y HN 0.302 nan 8.280 nan 0.000 0.462 860 E N 1.551 121.768 120.200 0.028 0.000 2.227 860 E HA 0.576 5.092 4.350 0.276 0.000 0.282 860 E C -0.578 176.101 176.600 0.132 0.000 1.015 860 E CA -0.317 56.120 56.400 0.061 0.000 0.823 860 E CB 0.970 30.714 29.700 0.073 0.000 1.081 860 E HN 0.883 nan 8.360 nan 0.000 0.396 861 G N 3.135 112.096 108.800 0.267 0.000 2.663 861 G HA2 0.586 4.712 3.960 0.276 0.000 0.299 861 G HA3 0.586 4.712 3.960 0.276 0.000 0.299 861 G C -1.439 173.613 174.900 0.253 0.000 1.372 861 G CA -0.933 44.353 45.100 0.309 0.000 0.781 861 G HN 0.639 nan 8.290 nan 0.000 0.491 862 R N -1.346 119.245 120.500 0.153 0.000 2.710 862 R HA 0.656 5.161 4.340 0.276 0.000 0.270 862 R C -1.733 174.585 176.300 0.029 0.000 1.021 862 R CA -0.974 55.183 56.100 0.096 0.000 0.889 862 R CB 1.389 31.734 30.300 0.076 0.000 1.243 862 R HN 0.399 nan 8.270 nan 0.000 0.464 863 I N 2.769 123.350 120.570 0.019 0.000 2.339 863 I HA 0.340 4.676 4.170 0.276 0.000 0.290 863 I C -1.972 174.140 176.117 -0.007 0.000 0.994 863 I CA -2.624 58.665 61.300 -0.019 0.000 1.191 863 I CB 2.070 40.059 38.000 -0.018 0.000 1.343 863 I HN 0.423 nan 8.210 nan 0.000 0.458 864 P HA 0.039 nan 4.420 nan 0.000 0.266 864 P C 0.734 178.031 177.300 -0.006 0.000 1.195 864 P CA 0.534 63.628 63.100 -0.010 0.000 0.768 864 P CB 0.897 32.586 31.700 -0.018 0.000 0.838 865 G N 1.164 109.964 108.800 0.001 0.000 2.179 865 G HA2 -0.190 3.936 3.960 0.276 0.000 0.260 865 G HA3 -0.190 3.936 3.960 0.276 0.000 0.260 865 G C 0.232 175.137 174.900 0.009 0.000 0.977 865 G CA 0.524 45.626 45.100 0.003 0.000 0.641 865 G HN 0.970 nan 8.290 nan 0.000 0.533 866 T N -3.103 111.459 114.554 0.013 0.000 2.838 866 T HA 0.707 5.223 4.350 0.276 0.000 0.292 866 T C 1.010 175.725 174.700 0.025 0.000 1.113 866 T CA 0.761 62.873 62.100 0.020 0.000 1.008 866 T CB 1.466 70.349 68.868 0.025 0.000 1.259 866 T HN 1.144 nan 8.240 nan 0.000 0.520 867 S N -0.785 114.933 115.700 0.030 0.000 2.572 867 S HA 0.288 4.923 4.470 0.276 0.000 0.228 867 S C 0.434 175.063 174.600 0.047 0.000 0.963 867 S CA -0.805 57.416 58.200 0.034 0.000 0.939 867 S CB -0.498 62.719 63.200 0.029 0.000 0.804 867 S HN 0.673 nan 8.310 nan 0.000 0.480 868 R N 1.819 122.352 120.500 0.055 0.000 2.389 868 R HA 0.527 5.032 4.340 0.276 0.000 0.295 868 R C -0.189 176.170 176.300 0.098 0.000 1.075 868 R CA 0.024 56.171 56.100 0.079 0.000 1.005 868 R CB 0.455 30.807 30.300 0.085 0.000 0.987 868 R HN 0.502 nan 8.270 nan 0.000 0.452 869 Q N 1.229 121.102 119.800 0.123 0.000 2.438 869 Q HA 0.522 5.027 4.340 0.276 0.000 0.272 869 Q C -1.230 174.874 176.000 0.174 0.000 0.994 869 Q CA -0.429 55.459 55.803 0.143 0.000 0.887 869 Q CB 2.177 30.975 28.738 0.100 0.000 1.432 869 Q HN 0.799 nan 8.270 nan 0.000 0.392 870 G N 1.678 110.616 108.800 0.229 0.000 2.344 870 G HA2 0.289 4.415 3.960 0.276 0.000 0.282 870 G HA3 0.289 4.415 3.960 0.276 0.000 0.282 870 G C -1.507 173.579 174.900 0.309 0.000 1.281 870 G CA -0.327 44.909 45.100 0.226 0.000 0.877 870 G HN 0.940 nan 8.290 nan 0.000 0.494 871 I N -1.336 119.403 120.570 0.282 0.000 2.676 871 I HA 0.974 5.309 4.170 0.276 0.000 0.309 871 I C -0.413 176.034 176.117 0.550 0.000 0.990 871 I CA -1.186 60.270 61.300 0.259 0.000 1.168 871 I CB 1.791 39.833 38.000 0.071 0.000 1.343 871 I HN 0.853 nan 8.210 nan 0.000 0.482 872 F N 1.326 121.572 119.950 0.493 0.000 2.719 872 F HA 0.795 5.484 4.527 0.270 0.000 0.309 872 F C -3.249 172.478 175.800 -0.121 0.000 1.138 872 F CA -2.641 55.402 58.000 0.072 0.000 0.943 872 F CB 0.596 39.590 39.000 -0.011 0.000 1.304 872 F HN 0.177 nan 8.300 nan 0.000 0.445 873 P HA 0.425 nan 4.420 nan 0.000 0.284 873 P C 0.781 178.086 177.300 0.008 0.000 1.253 873 P CA -0.333 62.399 63.100 -0.613 0.000 0.800 873 P CB 1.277 32.577 31.700 -0.667 0.000 0.961 874 I N 1.120 121.642 120.570 -0.080 0.000 2.315 874 I HA -0.271 4.064 4.170 0.276 0.000 0.251 874 I C 2.056 178.283 176.117 0.184 0.000 1.125 874 I CA 2.191 63.564 61.300 0.121 0.000 1.392 874 I CB -0.900 37.044 38.000 -0.093 0.000 1.065 874 I HN 0.443 nan 8.210 nan 0.000 0.424 875 T N -2.342 112.272 114.554 0.099 0.000 3.051 875 T HA -0.160 4.356 4.350 0.276 0.000 0.269 875 T C 1.352 176.110 174.700 0.097 0.000 1.127 875 T CA 0.880 63.015 62.100 0.059 0.000 1.107 875 T CB -0.506 68.326 68.868 -0.061 0.000 0.898 875 T HN 0.336 nan 8.240 nan 0.000 0.517 876 Y N 1.866 122.306 120.300 0.233 0.000 2.490 876 Y HA 0.411 5.125 4.550 0.274 0.000 0.281 876 Y C 1.055 177.111 175.900 0.259 0.000 1.174 876 Y CA -0.755 57.561 58.100 0.360 0.000 1.295 876 Y CB 0.036 38.694 38.460 0.331 0.000 1.062 876 Y HN 0.308 nan 8.280 nan 0.000 0.522 877 V N -4.070 115.999 119.914 0.257 0.000 3.040 877 V HA 0.515 4.800 4.120 0.276 0.000 0.312 877 V C -0.861 175.248 176.094 0.025 0.000 1.115 877 V CA -1.252 61.096 62.300 0.080 0.000 0.998 877 V CB 2.483 34.348 31.823 0.070 0.000 1.042 877 V HN -0.208 nan 8.190 nan 0.000 0.433 878 D N 2.092 122.462 120.400 -0.050 0.000 2.317 878 D HA 0.438 5.243 4.640 0.276 0.000 0.234 878 D C -0.382 175.897 176.300 -0.035 0.000 1.112 878 D CA 0.060 54.032 54.000 -0.046 0.000 0.840 878 D CB 1.939 42.690 40.800 -0.081 0.000 1.078 878 D HN 0.505 nan 8.370 nan 0.000 0.486 879 V N 4.841 124.756 119.914 0.003 0.000 2.432 879 V HA 0.043 4.329 4.120 0.276 0.000 0.271 879 V C 1.492 177.574 176.094 -0.020 0.000 1.046 879 V CA -0.351 61.946 62.300 -0.006 0.000 0.945 879 V CB 1.290 33.154 31.823 0.067 0.000 0.992 879 V HN 0.450 nan 8.190 nan 0.000 0.471 880 I N 3.222 123.766 120.570 -0.044 0.000 2.731 880 I HA 0.210 4.546 4.170 0.276 0.000 0.260 880 I C 0.897 176.994 176.117 -0.032 0.000 1.138 880 I CA 0.990 62.266 61.300 -0.039 0.000 1.461 880 I CB -0.320 37.650 38.000 -0.050 0.000 1.128 880 I HN 0.580 nan 8.210 nan 0.000 0.438 881 K N 1.122 121.499 120.400 -0.037 0.000 2.565 881 K HA 0.402 4.888 4.320 0.276 0.000 0.251 881 K C -0.649 175.935 176.600 -0.027 0.000 0.956 881 K CA -0.576 55.692 56.287 -0.031 0.000 0.809 881 K CB 2.229 34.707 32.500 -0.038 0.000 1.267 881 K HN -0.119 nan 8.250 nan 0.000 0.438 882 R N 3.139 123.639 120.500 0.000 0.000 2.531 882 R HA 0.320 4.826 4.340 0.276 0.000 0.273 882 R C -2.180 174.134 176.300 0.024 0.000 1.070 882 R CA -1.748 54.375 56.100 0.037 0.000 1.112 882 R CB 0.491 30.836 30.300 0.076 0.000 1.049 882 R HN 0.456 nan 8.270 nan 0.000 0.508 883 P HA 0.069 nan 4.420 nan 0.000 0.272 883 P C -0.544 176.795 177.300 0.064 0.000 1.223 883 P CA 0.144 63.287 63.100 0.071 0.000 0.784 883 P CB 0.632 32.402 31.700 0.116 0.000 0.923 884 L N 0.000 121.258 121.223 0.059 0.000 2.949 884 L HA 0.000 4.506 4.340 0.276 0.000 0.249 884 L CA 0.000 54.870 54.840 0.051 0.000 0.813 884 L CB 0.000 41.921 42.059 -0.230 0.000 0.961 884 L HN 0.000 nan 8.230 nan 0.000 0.502