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 3myf_1_A DATA FIRST_RESID 806 DATA SEQUENCE DLHTLNWDLC LTQANHKSNL ALEXLKXLLD SLPETVEKIQ TALGQNDQAT DATA SEQUENCE XLSTIHKLHG ASCYCGVPTT QRLCQEIESA LKRQTPVEDL EPEILELLDE DATA SEQUENCE LTKVESAVKQ VLSQLSA 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 806 D HA 0.000 nan 4.640 nan 0.000 0.175 806 D C 0.000 176.317 176.300 0.029 0.000 2.045 806 D CA 0.000 54.013 54.000 0.022 0.000 0.868 806 D CB 0.000 40.810 40.800 0.017 0.000 0.688 807 L N 2.223 123.464 121.223 0.031 0.000 2.478 807 L HA 0.183 4.522 4.340 -0.001 0.000 0.223 807 L C 2.385 179.271 176.870 0.028 0.000 1.140 807 L CA 2.341 57.203 54.840 0.036 0.000 0.842 807 L CB -2.237 39.843 42.059 0.035 0.000 0.953 807 L HN 0.802 nan 8.230 nan 0.000 0.452 808 H N -1.732 117.351 119.070 0.020 0.000 2.462 808 H HA -0.047 4.509 4.556 -0.001 0.000 0.292 808 H C 2.457 177.795 175.328 0.017 0.000 1.049 808 H CA 2.055 58.112 56.048 0.015 0.000 1.334 808 H CB -0.519 29.249 29.762 0.010 0.000 1.404 808 H HN 0.564 nan 8.280 nan 0.000 0.544 809 T N -0.968 113.599 114.554 0.021 0.000 2.866 809 T HA 0.281 4.631 4.350 -0.001 0.000 0.250 809 T C 0.075 174.795 174.700 0.033 0.000 1.033 809 T CA 1.276 63.390 62.100 0.023 0.000 1.145 809 T CB -0.053 68.827 68.868 0.021 0.000 0.866 809 T HN 0.364 nan 8.240 nan 0.000 0.434 810 L N 1.700 122.950 121.223 0.045 0.000 2.505 810 L HA 0.600 4.939 4.340 -0.001 0.000 0.266 810 L C -1.837 175.084 176.870 0.086 0.000 0.954 810 L CA -0.711 54.169 54.840 0.066 0.000 0.852 810 L CB 2.069 44.172 42.059 0.074 0.000 1.282 810 L HN -0.112 nan 8.230 nan 0.000 0.403 811 N N 4.309 123.065 118.700 0.094 0.000 2.626 811 N HA 0.095 4.834 4.740 -0.001 0.000 0.249 811 N C 0.482 176.078 175.510 0.143 0.000 1.021 811 N CA -0.540 52.572 53.050 0.102 0.000 0.886 811 N CB 0.509 39.026 38.487 0.048 0.000 1.149 811 N HN 0.919 nan 8.380 nan 0.000 0.517 812 W N 4.181 125.489 121.300 0.013 0.000 2.321 812 W HA -0.216 4.444 4.660 0.000 0.000 0.306 812 W C 0.130 176.664 176.519 0.025 0.000 1.217 812 W CA 1.224 58.580 57.345 0.018 0.000 1.257 812 W CB 0.261 29.731 29.460 0.017 0.000 1.145 812 W HN 0.462 nan 8.180 nan 0.000 0.509 813 D N 0.917 121.253 120.400 -0.106 0.000 2.144 813 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 813 D C 2.115 178.305 176.300 -0.183 0.000 0.978 813 D CA 1.507 55.381 54.000 -0.211 0.000 0.833 813 D CB -0.573 40.203 40.800 -0.039 0.000 0.961 813 D HN 0.215 nan 8.370 nan 0.000 0.470 814 L N 0.600 121.761 121.223 -0.104 0.000 2.056 814 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 814 L C 2.465 179.250 176.870 -0.142 0.000 1.078 814 L CA 1.468 56.251 54.840 -0.096 0.000 0.749 814 L CB -0.753 41.275 42.059 -0.050 0.000 0.901 814 L HN 0.109 nan 8.230 nan 0.000 0.433 815 C N -0.780 118.428 119.300 -0.153 0.000 2.429 815 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 815 C C 2.754 177.564 174.990 -0.300 0.000 1.262 815 C CA 0.981 59.902 59.018 -0.161 0.000 1.733 815 C CB -1.094 26.613 27.740 -0.055 0.000 2.010 815 C HN 0.617 nan 8.230 nan 0.000 0.483 816 L N 0.248 121.153 121.223 -0.530 0.000 1.989 816 L HA -0.165 4.175 4.340 -0.001 0.000 0.211 816 L C 2.830 179.500 176.870 -0.333 0.000 1.071 816 L CA 2.326 56.865 54.840 -0.501 0.000 0.749 816 L CB -0.989 40.723 42.059 -0.578 0.000 0.890 816 L HN 0.393 nan 8.230 nan 0.000 0.431 817 T N -0.929 113.467 114.554 -0.263 0.000 2.607 817 T HA -0.311 4.038 4.350 -0.001 0.000 0.267 817 T C 1.798 176.333 174.700 -0.276 0.000 1.049 817 T CA 1.669 63.595 62.100 -0.290 0.000 1.162 817 T CB -0.308 68.487 68.868 -0.121 0.000 0.863 817 T HN 0.370 nan 8.240 nan 0.000 0.424 818 Q N 0.515 120.207 119.800 -0.180 0.000 2.217 818 Q HA -0.065 4.275 4.340 -0.001 0.000 0.209 818 Q C 1.897 177.877 176.000 -0.033 0.000 0.988 818 Q CA 1.413 57.152 55.803 -0.107 0.000 0.878 818 Q CB -0.190 28.486 28.738 -0.102 0.000 0.909 818 Q HN 0.521 nan 8.270 nan 0.000 0.424 819 A N -0.108 122.646 122.820 -0.111 0.000 2.577 819 A HA 0.348 4.668 4.320 -0.001 0.000 0.280 819 A C 0.562 178.049 177.584 -0.161 0.000 1.331 819 A CA 0.468 52.452 52.037 -0.088 0.000 0.935 819 A CB -1.113 17.842 19.000 -0.075 0.000 1.082 819 A HN 0.495 nan 8.150 nan 0.000 0.525 820 N N 0.827 119.359 118.700 -0.279 0.000 2.727 820 N HA -0.256 4.483 4.740 -0.001 0.000 0.249 820 N C 0.579 175.887 175.510 -0.337 0.000 1.048 820 N CA 1.351 54.178 53.050 -0.372 0.000 0.714 820 N CB -2.802 35.596 38.487 -0.148 0.000 0.959 820 N HN 1.159 nan 8.380 nan 0.000 0.544 821 H N -4.849 114.171 119.070 -0.083 0.000 3.179 821 H HA -0.171 4.385 4.556 -0.001 0.000 0.250 821 H C 0.816 176.109 175.328 -0.059 0.000 1.142 821 H CA 2.225 58.219 56.048 -0.090 0.000 1.165 821 H CB -2.197 27.528 29.762 -0.062 0.000 1.253 821 H HN 1.877 nan 8.280 nan 0.000 0.325 822 K N 1.629 122.028 120.400 -0.002 0.000 2.231 822 K HA 0.491 4.810 4.320 -0.001 0.000 0.275 822 K C 1.174 177.784 176.600 0.017 0.000 1.105 822 K CA 0.316 56.614 56.287 0.017 0.000 0.931 822 K CB 0.052 32.555 32.500 0.006 0.000 1.296 822 K HN 0.465 nan 8.250 nan 0.000 0.446 823 S N 0.888 116.628 115.700 0.067 0.000 2.440 823 S HA -0.220 4.249 4.470 -0.001 0.000 0.238 823 S C 1.680 176.390 174.600 0.183 0.000 1.010 823 S CA 1.422 59.721 58.200 0.165 0.000 0.972 823 S CB -0.180 63.204 63.200 0.307 0.000 0.774 823 S HN 0.712 nan 8.310 nan 0.000 0.501 824 N N 2.045 120.809 118.700 0.107 0.000 2.028 824 N HA 0.070 4.810 4.740 -0.001 0.000 0.194 824 N C 1.661 177.212 175.510 0.068 0.000 1.050 824 N CA 1.629 54.728 53.050 0.082 0.000 0.848 824 N CB -0.826 37.693 38.487 0.052 0.000 1.038 824 N HN 0.377 nan 8.380 nan 0.000 0.423 825 L N 0.538 121.786 121.223 0.040 0.000 2.012 825 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 825 L C 2.316 179.212 176.870 0.044 0.000 1.073 825 L CA 1.519 56.373 54.840 0.024 0.000 0.748 825 L CB -0.523 41.533 42.059 -0.005 0.000 0.891 825 L HN 0.166 nan 8.230 nan 0.000 0.431 826 A N -0.119 122.729 122.820 0.046 0.000 1.873 826 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 826 A C 2.207 179.902 177.584 0.185 0.000 1.193 826 A CA 1.935 54.011 52.037 0.065 0.000 0.629 826 A CB -0.938 18.022 19.000 -0.065 0.000 0.826 826 A HN 0.394 nan 8.150 nan 0.000 0.447 827 L N -0.650 120.727 121.223 0.256 0.000 2.141 827 L HA -0.089 4.251 4.340 -0.001 0.000 0.209 827 L C 1.627 178.570 176.870 0.122 0.000 1.094 827 L CA 0.750 55.727 54.840 0.229 0.000 0.763 827 L CB -0.434 41.738 42.059 0.188 0.000 0.908 827 L HN 0.499 nan 8.230 nan 0.000 0.437 834 L N 1.261 122.500 121.223 0.028 0.000 2.012 834 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 834 L C 1.957 178.837 176.870 0.017 0.000 1.073 834 L CA 2.809 57.662 54.840 0.022 0.000 0.748 834 L CB -0.726 41.345 42.059 0.020 0.000 0.891 834 L HN 0.595 nan 8.230 nan 0.000 0.431 835 D N -1.227 119.182 120.400 0.015 0.000 2.149 835 D HA -0.198 4.441 4.640 -0.001 0.000 0.198 835 D C 2.234 178.541 176.300 0.012 0.000 0.990 835 D CA 1.399 55.406 54.000 0.012 0.000 0.839 835 D CB -0.026 40.781 40.800 0.011 0.000 0.948 835 D HN 0.567 nan 8.370 nan 0.000 0.460 836 S N -1.099 114.610 115.700 0.014 0.000 2.496 836 S HA 0.040 4.509 4.470 -0.001 0.000 0.224 836 S C 2.153 176.762 174.600 0.015 0.000 0.996 836 S CA -0.071 58.137 58.200 0.014 0.000 0.927 836 S CB -0.363 62.846 63.200 0.015 0.000 0.774 836 S HN 0.300 nan 8.310 nan 0.000 0.524 837 L N 1.291 122.523 121.223 0.016 0.000 2.093 837 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 837 L C -0.719 176.159 176.870 0.013 0.000 1.085 837 L CA 1.057 55.907 54.840 0.016 0.000 0.755 837 L CB -1.329 40.740 42.059 0.017 0.000 0.904 837 L HN 0.268 nan 8.230 nan 0.000 0.435 838 P HA -0.193 nan 4.420 nan 0.000 0.216 838 P C 1.314 178.620 177.300 0.010 0.000 1.153 838 P CA 1.156 64.261 63.100 0.010 0.000 0.848 838 P CB 0.157 31.862 31.700 0.008 0.000 0.787 839 E N -0.869 119.337 120.200 0.011 0.000 2.077 839 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 839 E C 1.790 178.398 176.600 0.014 0.000 0.989 839 E CA 1.847 58.254 56.400 0.012 0.000 0.800 839 E CB -0.930 28.778 29.700 0.012 0.000 0.746 839 E HN 0.064 nan 8.360 nan 0.000 0.452 840 T N -0.195 114.368 114.554 0.015 0.000 2.708 840 T HA -0.140 4.210 4.350 -0.001 0.000 0.266 840 T C 1.857 176.566 174.700 0.015 0.000 1.037 840 T CA 1.389 63.499 62.100 0.018 0.000 1.146 840 T CB -0.334 68.546 68.868 0.020 0.000 0.865 840 T HN 0.014 nan 8.240 nan 0.000 0.435 841 V N 1.675 121.597 119.914 0.013 0.000 2.287 841 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 841 V C 3.102 179.202 176.094 0.010 0.000 1.053 841 V CA 2.515 64.822 62.300 0.011 0.000 1.027 841 V CB -1.301 30.527 31.823 0.009 0.000 0.646 841 V HN 0.724 nan 8.190 nan 0.000 0.447 842 E N 0.169 120.375 120.200 0.010 0.000 2.085 842 E HA -0.309 4.041 4.350 -0.001 0.000 0.194 842 E C 2.129 178.735 176.600 0.010 0.000 0.994 842 E CA 1.816 58.221 56.400 0.009 0.000 0.801 842 E CB -0.563 29.142 29.700 0.008 0.000 0.743 842 E HN 0.692 nan 8.360 nan 0.000 0.453 843 K N -0.571 119.836 120.400 0.012 0.000 2.057 843 K HA 0.012 4.332 4.320 -0.001 0.000 0.207 843 K C 2.375 178.983 176.600 0.013 0.000 1.049 843 K CA 1.371 57.666 56.287 0.013 0.000 0.931 843 K CB -0.284 32.226 32.500 0.017 0.000 0.714 843 K HN 0.425 nan 8.250 nan 0.000 0.440 844 I N 1.311 121.889 120.570 0.013 0.000 2.202 844 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 844 I C 2.475 178.597 176.117 0.009 0.000 1.091 844 I CA 1.347 62.654 61.300 0.012 0.000 1.368 844 I CB -0.264 37.742 38.000 0.011 0.000 1.058 844 I HN 0.197 nan 8.210 nan 0.000 0.410 845 Q N 0.064 119.869 119.800 0.008 0.000 2.096 845 Q HA -0.190 4.150 4.340 -0.001 0.000 0.204 845 Q C 2.229 178.232 176.000 0.006 0.000 0.982 845 Q CA 2.237 58.043 55.803 0.006 0.000 0.850 845 Q CB -0.244 28.497 28.738 0.006 0.000 0.901 845 Q HN 0.502 nan 8.270 nan 0.000 0.422 846 T N 0.573 115.131 114.554 0.007 0.000 2.770 846 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 846 T C 1.915 176.618 174.700 0.006 0.000 1.039 846 T CA 1.100 63.204 62.100 0.006 0.000 1.142 846 T CB -0.297 68.575 68.868 0.007 0.000 0.868 846 T HN 0.384 nan 8.240 nan 0.000 0.435 847 A N 1.334 124.159 122.820 0.008 0.000 1.933 847 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 847 A C 2.237 179.824 177.584 0.006 0.000 1.175 847 A CA 1.240 53.281 52.037 0.008 0.000 0.628 847 A CB -0.807 18.199 19.000 0.010 0.000 0.814 847 A HN 0.399 nan 8.150 nan 0.000 0.444 848 L N 0.028 121.254 121.223 0.006 0.000 2.017 848 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 848 L C 2.393 179.265 176.870 0.003 0.000 1.073 848 L CA 2.399 57.242 54.840 0.004 0.000 0.745 848 L CB -0.990 41.071 42.059 0.003 0.000 0.894 848 L HN 0.290 nan 8.230 nan 0.000 0.432 849 G N -1.765 107.037 108.800 0.004 0.000 2.422 849 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 849 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 849 G C 1.424 176.326 174.900 0.003 0.000 1.140 849 G CA 0.497 45.599 45.100 0.003 0.000 0.775 849 G HN 0.537 nan 8.290 nan 0.000 0.545 850 Q N -0.178 119.624 119.800 0.004 0.000 2.425 850 Q HA 0.049 4.389 4.340 -0.001 0.000 0.204 850 Q C 0.170 176.172 176.000 0.003 0.000 0.933 850 Q CA -0.216 55.589 55.803 0.004 0.000 0.939 850 Q CB 0.243 28.983 28.738 0.004 0.000 1.044 850 Q HN 0.359 nan 8.270 nan 0.000 0.513 851 N N 2.686 121.388 118.700 0.003 0.000 2.714 851 N HA -0.161 4.579 4.740 -0.001 0.000 0.253 851 N C -1.019 174.493 175.510 0.004 0.000 1.024 851 N CA 0.823 53.875 53.050 0.003 0.000 0.726 851 N CB -0.774 37.714 38.487 0.002 0.000 0.908 851 N HN 0.317 nan 8.380 nan 0.000 0.542 852 D N 0.697 121.100 120.400 0.005 0.000 2.485 852 D HA 0.185 4.825 4.640 -0.001 0.000 0.221 852 D C 1.162 177.466 176.300 0.006 0.000 1.112 852 D CA -0.322 53.681 54.000 0.005 0.000 0.911 852 D CB 0.738 41.542 40.800 0.006 0.000 1.019 852 D HN 0.216 nan 8.370 nan 0.000 0.516 853 Q N 3.183 122.986 119.800 0.005 0.000 2.030 853 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 853 Q C 1.754 177.758 176.000 0.007 0.000 0.986 853 Q CA 2.271 58.077 55.803 0.005 0.000 0.843 853 Q CB -0.078 28.662 28.738 0.003 0.000 0.904 853 Q HN 0.535 nan 8.270 nan 0.000 0.420 854 A N -0.359 122.464 122.820 0.005 0.000 1.877 854 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 854 A C 1.540 179.131 177.584 0.011 0.000 1.186 854 A CA 1.496 53.536 52.037 0.005 0.000 0.620 854 A CB -1.054 17.948 19.000 0.003 0.000 0.822 854 A HN 0.455 nan 8.150 nan 0.000 0.443 858 S N -0.940 114.794 115.700 0.057 0.000 2.370 858 S HA -0.240 4.229 4.470 -0.001 0.000 0.226 858 S C 1.897 176.567 174.600 0.116 0.000 1.033 858 S CA 2.302 60.552 58.200 0.083 0.000 1.011 858 S CB -1.342 61.889 63.200 0.051 0.000 0.852 858 S HN 0.733 nan 8.310 nan 0.000 0.457 859 T N 0.997 115.598 114.554 0.078 0.000 2.857 859 T HA 0.076 4.425 4.350 -0.001 0.000 0.266 859 T C 1.817 176.561 174.700 0.074 0.000 1.048 859 T CA 0.897 63.037 62.100 0.067 0.000 1.139 859 T CB -0.514 68.379 68.868 0.042 0.000 0.874 859 T HN 0.298 nan 8.240 nan 0.000 0.455 860 I N 1.487 122.105 120.570 0.080 0.000 2.252 860 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 860 I C 2.514 178.710 176.117 0.131 0.000 1.102 860 I CA 1.521 62.868 61.300 0.077 0.000 1.385 860 I CB -1.494 36.537 38.000 0.052 0.000 1.064 860 I HN 0.551 nan 8.210 nan 0.000 0.414 861 H N 2.174 121.289 119.070 0.075 0.000 2.352 861 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 861 H C 2.054 177.442 175.328 0.101 0.000 1.097 861 H CA 1.929 58.040 56.048 0.106 0.000 1.311 861 H CB 0.326 30.130 29.762 0.070 0.000 1.377 861 H HN 0.292 nan 8.280 nan 0.000 0.504 862 K N -0.018 120.371 120.400 -0.018 0.000 2.103 862 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 862 K C 2.308 178.883 176.600 -0.040 0.000 1.052 862 K CA 0.832 57.072 56.287 -0.078 0.000 0.945 862 K CB -0.029 32.482 32.500 0.018 0.000 0.722 862 K HN 0.100 nan 8.250 nan 0.000 0.443 863 L N 1.053 122.287 121.223 0.018 0.000 2.046 863 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 863 L C 2.196 179.113 176.870 0.078 0.000 1.077 863 L CA 1.854 56.718 54.840 0.040 0.000 0.747 863 L CB -0.661 41.423 42.059 0.042 0.000 0.896 863 L HN 0.294 nan 8.230 nan 0.000 0.432 864 H N -1.313 117.727 119.070 -0.049 0.000 2.319 864 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 864 H C 1.999 177.294 175.328 -0.054 0.000 1.092 864 H CA 1.022 57.041 56.048 -0.047 0.000 1.302 864 H CB -0.050 29.687 29.762 -0.041 0.000 1.373 864 H HN 0.492 nan 8.280 nan 0.000 0.497 865 G N 0.240 108.984 108.800 -0.092 0.000 2.459 865 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.217 865 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.217 865 G C 1.888 176.816 174.900 0.047 0.000 1.183 865 G CA 1.084 46.116 45.100 -0.113 0.000 0.776 865 G HN 0.568 nan 8.290 nan 0.000 0.552 866 A N 1.243 124.089 122.820 0.042 0.000 1.883 866 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 866 A C 2.769 180.423 177.584 0.116 0.000 1.186 866 A CA 3.034 55.122 52.037 0.085 0.000 0.624 866 A CB -0.980 18.049 19.000 0.049 0.000 0.822 866 A HN 0.943 nan 8.150 nan 0.000 0.444 867 S N -0.971 114.782 115.700 0.088 0.000 2.419 867 S HA -0.199 4.270 4.470 -0.001 0.000 0.235 867 S C 1.745 176.358 174.600 0.022 0.000 1.019 867 S CA 1.448 59.690 58.200 0.070 0.000 0.982 867 S CB -1.382 61.869 63.200 0.085 0.000 0.789 867 S HN 0.569 nan 8.310 nan 0.000 0.490 868 C N 0.100 119.391 119.300 -0.015 0.000 2.449 868 C HA 0.183 4.643 4.460 -0.001 0.000 0.283 868 C C 1.273 175.943 174.990 -0.533 0.000 1.453 868 C CA 0.143 59.005 59.018 -0.260 0.000 1.779 868 C CB -1.757 25.771 27.740 -0.353 0.000 1.779 868 C HN 0.732 nan 8.230 nan 0.000 0.546 869 Y N -2.921 117.362 120.300 -0.030 0.000 2.563 869 Y HA 0.210 4.759 4.550 -0.001 0.000 0.250 869 Y C 1.642 177.527 175.900 -0.024 0.000 1.126 869 Y CA -0.180 57.898 58.100 -0.038 0.000 1.231 869 Y CB -0.106 38.328 38.460 -0.043 0.000 1.288 869 Y HN 0.216 nan 8.280 nan 0.000 0.537 870 C N 0.013 119.363 119.300 0.084 0.000 3.000 870 C HA 0.530 4.990 4.460 -0.001 0.000 0.286 870 C C 1.616 176.638 174.990 0.053 0.000 1.343 870 C CA -0.055 59.009 59.018 0.077 0.000 1.742 870 C CB -0.582 27.208 27.740 0.083 0.000 2.200 870 C HN 0.773 nan 8.230 nan 0.000 0.621 871 G N 1.982 110.789 108.800 0.011 0.000 2.350 871 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.298 871 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.298 871 G C -0.061 174.854 174.900 0.026 0.000 1.037 871 G CA 0.693 45.795 45.100 0.005 0.000 1.074 871 G HN 1.255 nan 8.290 nan 0.000 0.511 872 V N -2.715 117.210 119.914 0.018 0.000 2.260 872 V HA 0.515 4.634 4.120 -0.001 0.000 0.263 872 V C -0.939 175.162 176.094 0.012 0.000 1.036 872 V CA -1.607 60.707 62.300 0.024 0.000 0.874 872 V CB 1.519 33.362 31.823 0.032 0.000 1.116 872 V HN 0.071 nan 8.190 nan 0.000 0.454 873 P HA -0.063 nan 4.420 nan 0.000 0.216 873 P C 1.727 179.027 177.300 -0.001 0.000 1.153 873 P CA 1.704 64.804 63.100 -0.001 0.000 0.848 873 P CB 0.205 31.904 31.700 -0.001 0.000 0.787 874 T N -1.202 113.353 114.554 0.002 0.000 2.777 874 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 874 T C 1.757 176.453 174.700 -0.007 0.000 1.040 874 T CA 1.887 63.986 62.100 -0.003 0.000 1.141 874 T CB -1.268 67.600 68.868 0.000 0.000 0.868 874 T HN 0.164 nan 8.240 nan 0.000 0.444 875 T N 2.035 116.590 114.554 0.000 0.000 2.684 875 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 875 T C 2.029 176.723 174.700 -0.010 0.000 1.036 875 T CA 1.507 63.606 62.100 -0.001 0.000 1.148 875 T CB -0.351 68.526 68.868 0.014 0.000 0.863 875 T HN 0.439 nan 8.240 nan 0.000 0.436 876 Q N 0.621 120.425 119.800 0.006 0.000 2.061 876 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 876 Q C 2.532 178.510 176.000 -0.035 0.000 0.984 876 Q CA 1.467 57.285 55.803 0.025 0.000 0.846 876 Q CB -0.084 28.677 28.738 0.037 0.000 0.902 876 Q HN 0.411 nan 8.270 nan 0.000 0.421 877 R N -0.079 120.402 120.500 -0.032 0.000 2.066 877 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 877 R C 2.443 178.696 176.300 -0.080 0.000 1.131 877 R CA 1.248 57.321 56.100 -0.045 0.000 0.955 877 R CB -0.224 30.061 30.300 -0.025 0.000 0.851 877 R HN 0.321 nan 8.270 nan 0.000 0.432 878 L N -0.129 121.054 121.223 -0.067 0.000 2.046 878 L HA -0.264 4.076 4.340 -0.001 0.000 0.208 878 L C 2.703 179.504 176.870 -0.115 0.000 1.077 878 L CA 1.189 55.988 54.840 -0.069 0.000 0.747 878 L CB -0.425 41.609 42.059 -0.042 0.000 0.896 878 L HN 0.400 nan 8.230 nan 0.000 0.432 879 C N -1.007 118.195 119.300 -0.164 0.000 2.425 879 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 879 C C 2.875 177.568 174.990 -0.494 0.000 1.280 879 C CA 0.502 59.357 59.018 -0.270 0.000 1.744 879 C CB -0.721 26.872 27.740 -0.246 0.000 1.989 879 C HN 0.543 nan 8.230 nan 0.000 0.491 880 Q N 1.247 120.699 119.800 -0.581 0.000 2.020 880 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 880 Q C 1.989 177.887 176.000 -0.170 0.000 0.982 880 Q CA 1.850 57.388 55.803 -0.442 0.000 0.838 880 Q CB -0.321 28.314 28.738 -0.172 0.000 0.899 880 Q HN 0.697 nan 8.270 nan 0.000 0.423 881 E N -0.003 120.127 120.200 -0.117 0.000 2.051 881 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 881 E C 2.223 178.792 176.600 -0.052 0.000 0.991 881 E CA 1.337 57.701 56.400 -0.060 0.000 0.799 881 E CB -0.133 29.539 29.700 -0.047 0.000 0.748 881 E HN 0.373 nan 8.360 nan 0.000 0.449 882 I N 0.911 121.441 120.570 -0.067 0.000 2.163 882 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 882 I C 2.684 178.785 176.117 -0.026 0.000 1.081 882 I CA 1.192 62.467 61.300 -0.042 0.000 1.353 882 I CB -0.221 37.755 38.000 -0.040 0.000 1.054 882 I HN 0.118 nan 8.210 nan 0.000 0.407 883 E N 1.090 121.266 120.200 -0.039 0.000 2.038 883 E HA -0.279 4.071 4.350 -0.001 0.000 0.195 883 E C 2.278 178.896 176.600 0.030 0.000 1.000 883 E CA 2.260 58.672 56.400 0.020 0.000 0.803 883 E CB -0.013 29.735 29.700 0.080 0.000 0.750 883 E HN 0.533 nan 8.360 nan 0.000 0.448 884 S N 0.544 116.255 115.700 0.018 0.000 2.359 884 S HA -0.167 4.303 4.470 -0.001 0.000 0.224 884 S C 2.248 176.855 174.600 0.012 0.000 1.035 884 S CA 1.208 59.423 58.200 0.025 0.000 1.018 884 S CB -0.571 62.643 63.200 0.022 0.000 0.876 884 S HN 0.416 nan 8.310 nan 0.000 0.448 885 A N 2.185 125.006 122.820 0.002 0.000 1.883 885 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 885 A C 2.385 179.971 177.584 0.004 0.000 1.186 885 A CA 1.608 53.645 52.037 0.001 0.000 0.624 885 A CB -0.997 18.001 19.000 -0.005 0.000 0.822 885 A HN 0.550 nan 8.150 nan 0.000 0.444 886 L N -0.758 120.468 121.223 0.006 0.000 2.083 886 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 886 L C 2.487 179.361 176.870 0.007 0.000 1.083 886 L CA 1.581 56.425 54.840 0.007 0.000 0.752 886 L CB -0.380 41.686 42.059 0.012 0.000 0.899 886 L HN 0.359 nan 8.230 nan 0.000 0.433 887 K N -0.033 120.374 120.400 0.011 0.000 2.283 887 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 887 K C 1.845 178.447 176.600 0.005 0.000 1.048 887 K CA 0.806 57.098 56.287 0.008 0.000 0.948 887 K CB -0.001 32.508 32.500 0.015 0.000 0.742 887 K HN 0.343 nan 8.250 nan 0.000 0.458 888 R N 0.550 121.054 120.500 0.006 0.000 2.310 888 R HA 0.053 4.393 4.340 -0.001 0.000 0.202 888 R C -0.050 176.251 176.300 0.002 0.000 0.933 888 R CA 0.083 56.185 56.100 0.004 0.000 1.054 888 R CB 0.287 30.590 30.300 0.004 0.000 0.985 888 R HN 0.095 nan 8.270 nan 0.000 0.489 889 Q N 0.143 119.944 119.800 0.002 0.000 2.503 889 Q HA -0.141 4.199 4.340 -0.001 0.000 0.267 889 Q C -0.183 175.818 176.000 0.001 0.000 1.030 889 Q CA 1.562 57.365 55.803 0.001 0.000 1.041 889 Q CB -2.387 26.351 28.738 -0.000 0.000 1.406 889 Q HN 0.478 nan 8.270 nan 0.000 0.524 890 T N 0.784 115.338 114.554 0.001 0.000 2.870 890 T HA 0.409 4.758 4.350 -0.001 0.000 0.300 890 T C -1.985 172.716 174.700 0.001 0.000 0.989 890 T CA -1.127 60.973 62.100 0.000 0.000 1.139 890 T CB 1.168 70.036 68.868 -0.000 0.000 0.920 890 T HN 0.024 nan 8.240 nan 0.000 0.537 891 P HA 0.087 nan 4.420 nan 0.000 0.272 891 P C 1.337 178.638 177.300 0.001 0.000 1.223 891 P CA -0.434 62.667 63.100 0.001 0.000 0.784 891 P CB 0.748 32.449 31.700 0.001 0.000 0.923 892 V N 1.998 121.913 119.914 0.001 0.000 2.324 892 V HA -0.268 3.852 4.120 -0.001 0.000 0.250 892 V C 2.609 178.704 176.094 0.001 0.000 1.060 892 V CA 2.421 64.722 62.300 0.002 0.000 1.042 892 V CB -1.279 30.546 31.823 0.003 0.000 0.650 892 V HN 0.725 nan 8.190 nan 0.000 0.450 893 E N 0.012 120.212 120.200 0.001 0.000 2.097 893 E HA -0.304 4.046 4.350 -0.001 0.000 0.196 893 E C 1.634 178.234 176.600 -0.001 0.000 1.000 893 E CA 1.824 58.224 56.400 0.000 0.000 0.804 893 E CB -0.114 29.586 29.700 0.000 0.000 0.740 893 E HN 0.622 nan 8.360 nan 0.000 0.454 894 D N -0.306 120.093 120.400 -0.001 0.000 2.347 894 D HA -0.030 4.610 4.640 -0.001 0.000 0.215 894 D C 1.207 177.505 176.300 -0.003 0.000 0.976 894 D CA 0.539 54.538 54.000 -0.001 0.000 0.884 894 D CB 0.181 40.981 40.800 -0.001 0.000 0.915 894 D HN 0.271 nan 8.370 nan 0.000 0.526 895 L N 0.236 121.457 121.223 -0.003 0.000 2.667 895 L HA 0.162 4.502 4.340 -0.001 0.000 0.232 895 L C 1.971 178.839 176.870 -0.004 0.000 1.138 895 L CA -0.040 54.797 54.840 -0.004 0.000 0.921 895 L CB 0.213 42.269 42.059 -0.005 0.000 1.180 895 L HN -0.082 nan 8.230 nan 0.000 0.487 896 E N 1.597 121.795 120.200 -0.003 0.000 2.070 896 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 896 E C -0.651 175.947 176.600 -0.003 0.000 1.004 896 E CA 1.630 58.029 56.400 -0.002 0.000 0.805 896 E CB -0.428 29.271 29.700 -0.001 0.000 0.744 896 E HN 0.319 nan 8.360 nan 0.000 0.451 897 P HA -0.150 nan 4.420 nan 0.000 0.215 897 P C 0.677 177.973 177.300 -0.006 0.000 1.157 897 P CA 1.647 64.744 63.100 -0.004 0.000 0.868 897 P CB 0.003 31.701 31.700 -0.004 0.000 0.788 898 E N -0.959 119.236 120.200 -0.008 0.000 2.107 898 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 898 E C 1.981 178.574 176.600 -0.011 0.000 0.982 898 E CA 0.787 57.180 56.400 -0.012 0.000 0.809 898 E CB -0.743 28.947 29.700 -0.016 0.000 0.756 898 E HN 0.238 nan 8.360 nan 0.000 0.459 899 I N 0.337 120.902 120.570 -0.008 0.000 2.252 899 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 899 I C 2.022 178.137 176.117 -0.004 0.000 1.102 899 I CA 0.839 62.136 61.300 -0.006 0.000 1.385 899 I CB -0.127 37.871 38.000 -0.003 0.000 1.064 899 I HN 0.101 nan 8.210 nan 0.000 0.414 900 L N 0.295 121.516 121.223 -0.003 0.000 2.046 900 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 900 L C 2.596 179.465 176.870 -0.002 0.000 1.077 900 L CA 1.459 56.298 54.840 -0.002 0.000 0.747 900 L CB -0.535 41.523 42.059 -0.001 0.000 0.896 900 L HN 0.307 nan 8.230 nan 0.000 0.432 901 E N 0.349 120.546 120.200 -0.004 0.000 2.077 901 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 901 E C 2.212 178.809 176.600 -0.005 0.000 0.989 901 E CA 1.074 57.471 56.400 -0.005 0.000 0.800 901 E CB 0.019 29.715 29.700 -0.007 0.000 0.746 901 E HN 0.291 nan 8.360 nan 0.000 0.452 902 L N 0.825 122.044 121.223 -0.007 0.000 2.046 902 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 902 L C 2.120 178.990 176.870 -0.001 0.000 1.077 902 L CA 1.483 56.319 54.840 -0.007 0.000 0.747 902 L CB -0.358 41.695 42.059 -0.011 0.000 0.896 902 L HN 0.199 nan 8.230 nan 0.000 0.432 903 L N -0.470 120.753 121.223 -0.000 0.000 2.042 903 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 903 L C 2.314 179.186 176.870 0.003 0.000 1.076 903 L CA 1.807 56.648 54.840 0.002 0.000 0.749 903 L CB -0.750 41.311 42.059 0.002 0.000 0.893 903 L HN 0.396 nan 8.230 nan 0.000 0.432 904 D N -0.182 120.219 120.400 0.002 0.000 2.123 904 D HA -0.268 4.372 4.640 -0.001 0.000 0.196 904 D C 2.052 178.354 176.300 0.003 0.000 0.992 904 D CA 1.174 55.175 54.000 0.002 0.000 0.833 904 D CB 0.148 40.949 40.800 0.001 0.000 0.954 904 D HN 0.168 nan 8.370 nan 0.000 0.455 905 E N -0.113 120.089 120.200 0.003 0.000 2.110 905 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 905 E C 2.101 178.706 176.600 0.008 0.000 0.988 905 E CA 0.932 57.335 56.400 0.005 0.000 0.804 905 E CB -0.328 29.373 29.700 0.002 0.000 0.745 905 E HN 0.422 nan 8.360 nan 0.000 0.458 906 L N -0.203 121.024 121.223 0.008 0.000 2.141 906 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 906 L C 2.374 179.250 176.870 0.010 0.000 1.094 906 L CA 1.508 56.354 54.840 0.011 0.000 0.763 906 L CB -0.655 41.410 42.059 0.010 0.000 0.908 906 L HN 0.182 nan 8.230 nan 0.000 0.437 907 T N -0.146 114.413 114.554 0.008 0.000 2.684 907 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 907 T C 1.907 176.612 174.700 0.008 0.000 1.036 907 T CA 1.421 63.525 62.100 0.007 0.000 1.148 907 T CB -0.085 68.786 68.868 0.005 0.000 0.863 907 T HN 0.311 nan 8.240 nan 0.000 0.436 908 K N 0.457 120.862 120.400 0.008 0.000 2.097 908 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 908 K C 2.284 178.892 176.600 0.013 0.000 1.050 908 K CA 0.710 57.003 56.287 0.009 0.000 0.938 908 K CB -0.285 32.221 32.500 0.009 0.000 0.718 908 K HN 0.137 nan 8.250 nan 0.000 0.442 909 V N 1.794 121.717 119.914 0.015 0.000 2.358 909 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 909 V C 1.951 178.057 176.094 0.020 0.000 1.047 909 V CA 1.725 64.037 62.300 0.021 0.000 1.035 909 V CB -0.368 31.469 31.823 0.024 0.000 0.658 909 V HN 0.316 nan 8.190 nan 0.000 0.452 910 E N -0.028 120.181 120.200 0.016 0.000 2.085 910 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 910 E C 2.416 179.021 176.600 0.009 0.000 0.994 910 E CA 1.665 58.073 56.400 0.013 0.000 0.801 910 E CB -0.271 29.435 29.700 0.010 0.000 0.743 910 E HN 0.551 nan 8.360 nan 0.000 0.453 911 S N 0.268 115.972 115.700 0.007 0.000 2.368 911 S HA -0.129 4.341 4.470 -0.001 0.000 0.224 911 S C 2.100 176.701 174.600 0.002 0.000 1.029 911 S CA 1.135 59.337 58.200 0.003 0.000 0.988 911 S CB -0.125 63.076 63.200 0.003 0.000 0.838 911 S HN 0.311 nan 8.310 nan 0.000 0.462 912 A N 0.852 123.677 122.820 0.008 0.000 1.898 912 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 912 A C 2.353 179.942 177.584 0.009 0.000 1.181 912 A CA 1.764 53.807 52.037 0.011 0.000 0.620 912 A CB -1.014 18.000 19.000 0.023 0.000 0.819 912 A HN 0.475 nan 8.150 nan 0.000 0.442 913 V N 0.195 120.119 119.914 0.017 0.000 2.358 913 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 913 V C 2.357 178.448 176.094 -0.004 0.000 1.047 913 V CA 2.213 64.524 62.300 0.018 0.000 1.035 913 V CB -0.709 31.134 31.823 0.033 0.000 0.658 913 V HN 0.518 nan 8.190 nan 0.000 0.452 914 K N 0.059 120.456 120.400 -0.004 0.000 2.211 914 K HA -0.230 4.090 4.320 -0.001 0.000 0.204 914 K C 2.512 179.096 176.600 -0.027 0.000 1.047 914 K CA 1.750 58.029 56.287 -0.013 0.000 0.935 914 K CB -0.265 32.230 32.500 -0.008 0.000 0.728 914 K HN 0.669 nan 8.250 nan 0.000 0.452 915 Q N 0.625 120.408 119.800 -0.029 0.000 2.096 915 Q HA -0.031 4.309 4.340 -0.001 0.000 0.197 915 Q C 2.156 178.112 176.000 -0.074 0.000 0.964 915 Q CA 1.480 57.258 55.803 -0.042 0.000 0.838 915 Q CB -0.739 27.980 28.738 -0.032 0.000 0.906 915 Q HN 0.156 nan 8.270 nan 0.000 0.444 916 V N 0.744 120.607 119.914 -0.084 0.000 2.913 916 V HA -0.132 3.987 4.120 -0.001 0.000 0.260 916 V C 2.286 178.268 176.094 -0.187 0.000 1.098 916 V CA 1.400 63.602 62.300 -0.164 0.000 1.121 916 V CB -0.351 31.385 31.823 -0.145 0.000 0.714 916 V HN 0.576 nan 8.190 nan 0.000 0.487 917 L N -1.223 119.936 121.223 -0.107 0.000 2.298 917 L HA 0.020 4.359 4.340 -0.001 0.000 0.209 917 L C 2.480 179.302 176.870 -0.079 0.000 1.084 917 L CA 0.702 55.489 54.840 -0.088 0.000 0.816 917 L CB -0.408 41.626 42.059 -0.043 0.000 0.967 917 L HN 0.207 nan 8.230 nan 0.000 0.460 918 S N -0.375 115.285 115.700 -0.068 0.000 2.419 918 S HA -0.226 4.243 4.470 -0.001 0.000 0.233 918 S C 1.846 176.402 174.600 -0.073 0.000 1.016 918 S CA 1.249 59.414 58.200 -0.058 0.000 0.974 918 S CB -0.086 63.087 63.200 -0.046 0.000 0.786 918 S HN 0.430 nan 8.310 nan 0.000 0.492 919 Q N 0.286 120.024 119.800 -0.104 0.000 2.089 919 Q HA 0.133 4.473 4.340 -0.001 0.000 0.195 919 Q C 1.505 177.420 176.000 -0.141 0.000 0.963 919 Q CA 0.891 56.621 55.803 -0.122 0.000 0.834 919 Q CB 0.083 28.728 28.738 -0.154 0.000 0.906 919 Q HN 0.448 nan 8.270 nan 0.000 0.452 920 L N 0.842 121.954 121.223 -0.186 0.000 2.766 920 L HA 0.251 4.590 4.340 -0.001 0.000 0.242 920 L C 0.596 177.396 176.870 -0.117 0.000 1.136 920 L CA -0.240 54.482 54.840 -0.197 0.000 0.933 920 L CB 0.977 42.805 42.059 -0.385 0.000 1.241 920 L HN 0.065 nan 8.230 nan 0.000 0.522 921 S N 0.518 116.166 115.700 -0.087 0.000 2.523 921 S HA 0.700 5.169 4.470 -0.001 0.000 0.275 921 S C -0.050 174.532 174.600 -0.029 0.000 1.281 921 S CA -0.432 57.740 58.200 -0.046 0.000 1.050 921 S CB 2.019 65.198 63.200 -0.036 0.000 0.937 921 S HN 0.157 nan 8.310 nan 0.000 0.492 922 A N 0.000 122.812 122.820 -0.014 0.000 2.254 922 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 922 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 922 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 922 A HN 0.000 nan 8.150 nan 0.000 0.486