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_C DATA FIRST_RESID 806 DATA SEQUENCE DLHTLNWDLC LTQANHKSNL ALEXLKXLLD SLPETVEKIQ TALGQNDQAT DATA SEQUENCE XLSTIHKLHG ASCYCGVPTT QRLCQEIESA LKRQTPVEDL EPEILELLDE DATA SEQUENCE LTKVESAVKQ VLSQ 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 0.000 176.263 176.300 -0.062 0.000 2.045 806 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 806 D CB 0.000 40.816 40.800 0.027 0.000 0.688 807 L N 3.525 124.648 121.223 -0.167 0.000 2.549 807 L HA -0.063 4.277 4.340 -0.000 0.000 0.230 807 L C 1.769 178.530 176.870 -0.182 0.000 1.162 807 L CA 1.544 56.276 54.840 -0.181 0.000 0.834 807 L CB -1.213 40.713 42.059 -0.221 0.000 0.947 807 L HN 0.566 nan 8.230 nan 0.000 0.452 808 H N -1.549 117.531 119.070 0.017 0.000 2.544 808 H HA 0.035 4.591 4.556 -0.000 0.000 0.269 808 H C 2.143 177.479 175.328 0.014 0.000 0.970 808 H CA 1.365 57.419 56.048 0.011 0.000 1.219 808 H CB 0.038 29.804 29.762 0.007 0.000 1.421 808 H HN 0.581 nan 8.280 nan 0.000 0.555 809 T N 0.614 115.231 114.554 0.105 0.000 2.925 809 T HA 0.103 4.453 4.350 -0.000 0.000 0.245 809 T C 0.345 175.080 174.700 0.059 0.000 1.025 809 T CA 0.301 62.444 62.100 0.072 0.000 1.149 809 T CB 0.133 69.034 68.868 0.056 0.000 0.866 809 T HN -0.010 nan 8.240 nan 0.000 0.437 810 L N 1.959 123.213 121.223 0.051 0.000 2.470 810 L HA 0.612 4.951 4.340 -0.000 0.000 0.268 810 L C -1.789 175.123 176.870 0.069 0.000 0.964 810 L CA -0.664 54.217 54.840 0.067 0.000 0.839 810 L CB 2.011 44.114 42.059 0.074 0.000 1.276 810 L HN -0.089 nan 8.230 nan 0.000 0.403 811 N N 4.188 122.937 118.700 0.081 0.000 2.573 811 N HA 0.112 4.852 4.740 -0.000 0.000 0.262 811 N C 0.305 175.892 175.510 0.128 0.000 1.029 811 N CA -0.529 52.566 53.050 0.075 0.000 0.882 811 N CB 0.724 39.220 38.487 0.016 0.000 1.204 811 N HN 0.908 nan 8.380 nan 0.000 0.519 812 W N 4.213 125.506 121.300 -0.011 0.000 2.363 812 W HA -0.144 4.515 4.660 -0.001 0.000 0.296 812 W C 0.045 176.562 176.519 -0.002 0.000 1.212 812 W CA 0.984 58.327 57.345 -0.004 0.000 1.260 812 W CB 0.368 29.826 29.460 -0.004 0.000 1.131 812 W HN 0.492 nan 8.180 nan 0.000 0.530 813 D N 1.027 121.347 120.400 -0.134 0.000 2.219 813 D HA -0.174 4.465 4.640 -0.000 0.000 0.205 813 D C 2.070 178.232 176.300 -0.230 0.000 0.970 813 D CA 1.258 55.106 54.000 -0.254 0.000 0.851 813 D CB -0.426 40.318 40.800 -0.094 0.000 0.943 813 D HN 0.254 nan 8.370 nan 0.000 0.488 814 L N 0.694 121.832 121.223 -0.141 0.000 2.072 814 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 814 L C 2.258 179.039 176.870 -0.148 0.000 1.079 814 L CA 1.334 56.106 54.840 -0.113 0.000 0.752 814 L CB -0.543 41.483 42.059 -0.056 0.000 0.906 814 L HN -0.008 nan 8.230 nan 0.000 0.436 815 C N -0.323 118.882 119.300 -0.158 0.000 2.385 815 C HA -0.230 4.230 4.460 -0.000 0.000 0.275 815 C C 2.769 177.571 174.990 -0.315 0.000 1.207 815 C CA 1.292 60.203 59.018 -0.178 0.000 1.760 815 C CB -1.284 26.383 27.740 -0.122 0.000 2.051 815 C HN 0.588 nan 8.230 nan 0.000 0.467 816 L N 0.031 120.917 121.223 -0.561 0.000 2.017 816 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 816 L C 2.754 179.467 176.870 -0.261 0.000 1.073 816 L CA 1.881 56.402 54.840 -0.531 0.000 0.745 816 L CB -0.882 40.773 42.059 -0.674 0.000 0.894 816 L HN 0.390 nan 8.230 nan 0.000 0.432 817 T N -1.100 113.329 114.554 -0.208 0.000 2.708 817 T HA -0.247 4.103 4.350 -0.000 0.000 0.266 817 T C 1.850 176.500 174.700 -0.082 0.000 1.037 817 T CA 1.334 63.360 62.100 -0.123 0.000 1.146 817 T CB -0.190 68.615 68.868 -0.105 0.000 0.865 817 T HN 0.372 nan 8.240 nan 0.000 0.435 818 Q N 0.674 120.424 119.800 -0.084 0.000 2.170 818 Q HA 0.041 4.381 4.340 -0.000 0.000 0.203 818 Q C 1.946 177.992 176.000 0.077 0.000 0.976 818 Q CA 1.226 57.011 55.803 -0.030 0.000 0.858 818 Q CB -0.161 28.530 28.738 -0.078 0.000 0.907 818 Q HN 0.481 nan 8.270 nan 0.000 0.433 819 A N 0.534 123.359 122.820 0.009 0.000 2.579 819 A HA 0.290 4.610 4.320 -0.000 0.000 0.273 819 A C 0.626 178.199 177.584 -0.019 0.000 1.363 819 A CA 0.516 52.561 52.037 0.014 0.000 0.953 819 A CB -1.533 17.453 19.000 -0.024 0.000 1.034 819 A HN 0.516 nan 8.150 nan 0.000 0.536 820 N N -1.710 116.981 118.700 -0.015 0.000 2.716 820 N HA -0.101 4.639 4.740 -0.000 0.000 0.250 820 N C 1.185 176.673 175.510 -0.037 0.000 1.033 820 N CA 2.121 55.158 53.050 -0.021 0.000 0.727 820 N CB -2.641 35.843 38.487 -0.005 0.000 0.950 820 N HN 2.614 nan 8.380 nan 0.000 0.541 821 H N -5.126 113.904 119.070 -0.068 0.000 2.921 821 H HA 0.220 4.776 4.556 -0.000 0.000 0.281 821 H C 1.359 176.658 175.328 -0.048 0.000 1.165 821 H CA 2.647 58.649 56.048 -0.076 0.000 1.151 821 H CB -2.417 27.313 29.762 -0.054 0.000 1.311 821 H HN 2.632 nan 8.280 nan 0.000 0.361 822 K N 1.244 121.621 120.400 -0.039 0.000 2.250 822 K HA 0.694 5.014 4.320 -0.000 0.000 0.280 822 K C 1.497 178.103 176.600 0.011 0.000 1.098 822 K CA 0.767 57.049 56.287 -0.007 0.000 0.916 822 K CB 0.522 33.020 32.500 -0.002 0.000 1.209 822 K HN 1.023 nan 8.250 nan 0.000 0.461 823 S N 2.387 118.116 115.700 0.049 0.000 2.351 823 S HA -0.254 4.216 4.470 -0.000 0.000 0.220 823 S C 1.965 176.684 174.600 0.198 0.000 1.035 823 S CA 2.346 60.633 58.200 0.146 0.000 1.031 823 S CB -0.393 62.910 63.200 0.172 0.000 0.928 823 S HN 0.951 nan 8.310 nan 0.000 0.433 824 N N 0.565 119.340 118.700 0.125 0.000 2.223 824 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 824 N C 1.981 177.548 175.510 0.095 0.000 1.016 824 N CA 1.215 54.327 53.050 0.104 0.000 0.863 824 N CB -0.396 38.129 38.487 0.063 0.000 0.983 824 N HN 0.360 nan 8.380 nan 0.000 0.429 825 L N 1.438 122.706 121.223 0.075 0.000 1.988 825 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 825 L C 2.677 179.595 176.870 0.080 0.000 1.071 825 L CA 1.746 56.618 54.840 0.053 0.000 0.744 825 L CB -0.812 41.261 42.059 0.023 0.000 0.893 825 L HN 0.280 nan 8.230 nan 0.000 0.433 826 A N -0.795 122.083 122.820 0.096 0.000 1.948 826 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 826 A C 2.234 179.986 177.584 0.280 0.000 1.177 826 A CA 2.140 54.256 52.037 0.132 0.000 0.636 826 A CB -1.009 17.970 19.000 -0.036 0.000 0.815 826 A HN 0.460 nan 8.150 nan 0.000 0.449 827 L N -0.097 121.322 121.223 0.327 0.000 2.027 827 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 827 L C 1.365 178.309 176.870 0.123 0.000 1.074 827 L CA 1.819 56.797 54.840 0.230 0.000 0.745 827 L CB -0.731 41.418 42.059 0.150 0.000 0.898 827 L HN 0.562 nan 8.230 nan 0.000 0.433 834 L N 1.346 122.588 121.223 0.032 0.000 2.043 834 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 834 L C 1.702 178.583 176.870 0.019 0.000 1.075 834 L CA 2.669 57.523 54.840 0.024 0.000 0.752 834 L CB -0.775 41.295 42.059 0.019 0.000 0.891 834 L HN 0.453 nan 8.230 nan 0.000 0.432 835 D N -1.030 119.381 120.400 0.018 0.000 2.178 835 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 835 D C 2.391 178.700 176.300 0.016 0.000 0.974 835 D CA 1.438 55.447 54.000 0.014 0.000 0.841 835 D CB -0.115 40.693 40.800 0.013 0.000 0.953 835 D HN 0.600 nan 8.370 nan 0.000 0.478 836 S N -0.413 115.299 115.700 0.019 0.000 2.496 836 S HA 0.040 4.510 4.470 -0.000 0.000 0.224 836 S C 2.100 176.713 174.600 0.021 0.000 0.996 836 S CA -0.026 58.186 58.200 0.020 0.000 0.927 836 S CB -0.303 62.911 63.200 0.023 0.000 0.774 836 S HN 0.168 nan 8.310 nan 0.000 0.524 837 L N 1.497 122.732 121.223 0.021 0.000 2.017 837 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 837 L C -0.616 176.265 176.870 0.018 0.000 1.073 837 L CA 1.357 56.209 54.840 0.021 0.000 0.745 837 L CB -1.426 40.646 42.059 0.022 0.000 0.894 837 L HN 0.273 nan 8.230 nan 0.000 0.432 838 P HA -0.157 nan 4.420 nan 0.000 0.215 838 P C 1.462 178.770 177.300 0.013 0.000 1.153 838 P CA 2.072 65.180 63.100 0.013 0.000 0.853 838 P CB -0.010 31.696 31.700 0.010 0.000 0.788 839 E N -0.529 119.679 120.200 0.014 0.000 2.106 839 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 839 E C 2.021 178.631 176.600 0.017 0.000 0.984 839 E CA 1.959 58.368 56.400 0.015 0.000 0.806 839 E CB -2.106 27.603 29.700 0.015 0.000 0.750 839 E HN 0.219 nan 8.360 nan 0.000 0.458 840 T N 0.250 114.816 114.554 0.020 0.000 2.746 840 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 840 T C 2.175 176.887 174.700 0.020 0.000 1.039 840 T CA 1.386 63.499 62.100 0.023 0.000 1.142 840 T CB -0.308 68.575 68.868 0.026 0.000 0.866 840 T HN 0.264 nan 8.240 nan 0.000 0.444 841 V N 1.735 121.660 119.914 0.017 0.000 2.332 841 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 841 V C 2.693 178.795 176.094 0.013 0.000 1.055 841 V CA 1.740 64.049 62.300 0.015 0.000 1.038 841 V CB -0.491 31.340 31.823 0.013 0.000 0.651 841 V HN 0.499 nan 8.190 nan 0.000 0.450 842 E N 0.434 120.641 120.200 0.013 0.000 2.072 842 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 842 E C 2.265 178.872 176.600 0.012 0.000 0.985 842 E CA 1.418 57.825 56.400 0.011 0.000 0.801 842 E CB -0.053 29.654 29.700 0.010 0.000 0.750 842 E HN 0.578 nan 8.360 nan 0.000 0.452 843 K N 0.172 120.581 120.400 0.015 0.000 2.057 843 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 843 K C 2.360 178.970 176.600 0.016 0.000 1.049 843 K CA 1.351 57.648 56.287 0.017 0.000 0.931 843 K CB -0.109 32.404 32.500 0.021 0.000 0.714 843 K HN 0.175 nan 8.250 nan 0.000 0.440 844 I N 1.125 121.705 120.570 0.017 0.000 2.179 844 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 844 I C 2.381 178.505 176.117 0.012 0.000 1.088 844 I CA 1.411 62.720 61.300 0.015 0.000 1.357 844 I CB -0.240 37.769 38.000 0.015 0.000 1.051 844 I HN 0.231 nan 8.210 nan 0.000 0.409 845 Q N -0.071 119.735 119.800 0.010 0.000 2.124 845 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 845 Q C 2.225 178.229 176.000 0.008 0.000 0.977 845 Q CA 2.038 57.846 55.803 0.008 0.000 0.850 845 Q CB -0.213 28.530 28.738 0.008 0.000 0.901 845 Q HN 0.489 nan 8.270 nan 0.000 0.429 846 T N 0.710 115.269 114.554 0.009 0.000 2.737 846 T HA -0.121 4.229 4.350 -0.000 0.000 0.265 846 T C 1.920 176.625 174.700 0.008 0.000 1.038 846 T CA 1.193 63.298 62.100 0.008 0.000 1.144 846 T CB -0.311 68.562 68.868 0.009 0.000 0.866 846 T HN 0.394 nan 8.240 nan 0.000 0.434 847 A N 1.244 124.070 122.820 0.010 0.000 1.940 847 A HA -0.041 4.278 4.320 -0.000 0.000 0.219 847 A C 2.245 179.834 177.584 0.008 0.000 1.176 847 A CA 1.410 53.453 52.037 0.010 0.000 0.631 847 A CB -0.767 18.241 19.000 0.013 0.000 0.814 847 A HN 0.430 nan 8.150 nan 0.000 0.446 848 L N -0.077 121.151 121.223 0.008 0.000 2.027 848 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 848 L C 2.366 179.239 176.870 0.005 0.000 1.074 848 L CA 2.415 57.259 54.840 0.006 0.000 0.745 848 L CB -1.070 40.992 42.059 0.005 0.000 0.898 848 L HN 0.258 nan 8.230 nan 0.000 0.433 849 G N -1.328 107.475 108.800 0.005 0.000 2.432 849 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 849 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 849 G C 1.337 176.240 174.900 0.004 0.000 1.135 849 G CA 0.530 45.633 45.100 0.004 0.000 0.767 849 G HN 0.474 nan 8.290 nan 0.000 0.550 850 Q N -0.095 119.708 119.800 0.005 0.000 2.360 850 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 850 Q C 0.567 176.570 176.000 0.004 0.000 0.915 850 Q CA -0.118 55.687 55.803 0.005 0.000 0.943 850 Q CB 0.057 28.799 28.738 0.005 0.000 1.064 850 Q HN 0.418 nan 8.270 nan 0.000 0.511 851 N N 2.030 120.732 118.700 0.004 0.000 2.727 851 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 851 N C -1.155 174.358 175.510 0.005 0.000 1.048 851 N CA 0.720 53.772 53.050 0.004 0.000 0.714 851 N CB -0.762 37.727 38.487 0.003 0.000 0.959 851 N HN 0.196 nan 8.380 nan 0.000 0.544 852 D N 0.677 121.081 120.400 0.006 0.000 2.441 852 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 852 D C 1.195 177.499 176.300 0.008 0.000 1.156 852 D CA -0.222 53.782 54.000 0.007 0.000 0.896 852 D CB 0.605 41.410 40.800 0.008 0.000 1.028 852 D HN 0.128 nan 8.370 nan 0.000 0.509 853 Q N 2.573 122.377 119.800 0.006 0.000 2.030 853 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 853 Q C 1.774 177.779 176.000 0.008 0.000 0.986 853 Q CA 1.599 57.406 55.803 0.007 0.000 0.843 853 Q CB -0.419 28.321 28.738 0.004 0.000 0.904 853 Q HN 0.615 nan 8.270 nan 0.000 0.420 854 A N 0.879 123.703 122.820 0.006 0.000 1.873 854 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 854 A C 1.594 179.184 177.584 0.010 0.000 1.186 854 A CA 1.297 53.337 52.037 0.004 0.000 0.616 854 A CB -0.730 18.270 19.000 0.001 0.000 0.823 854 A HN 0.352 nan 8.150 nan 0.000 0.442 858 S N -0.628 115.105 115.700 0.054 0.000 2.368 858 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 858 S C 1.631 176.301 174.600 0.117 0.000 1.030 858 S CA 2.430 60.675 58.200 0.074 0.000 0.999 858 S CB -0.296 62.929 63.200 0.042 0.000 0.844 858 S HN 0.647 nan 8.310 nan 0.000 0.459 859 T N 2.671 117.274 114.554 0.082 0.000 2.777 859 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 859 T C 1.755 176.506 174.700 0.085 0.000 1.040 859 T CA 1.134 63.278 62.100 0.073 0.000 1.141 859 T CB -0.222 68.674 68.868 0.048 0.000 0.868 859 T HN 0.288 nan 8.240 nan 0.000 0.444 860 I N 1.189 121.812 120.570 0.088 0.000 2.226 860 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 860 I C 2.368 178.571 176.117 0.143 0.000 1.100 860 I CA 1.424 62.776 61.300 0.086 0.000 1.374 860 I CB -1.302 36.734 38.000 0.061 0.000 1.057 860 I HN 0.446 nan 8.210 nan 0.000 0.413 861 H N 2.184 121.305 119.070 0.084 0.000 2.290 861 H HA -0.196 4.360 4.556 -0.000 0.000 0.298 861 H C 2.137 177.527 175.328 0.102 0.000 1.087 861 H CA 2.089 58.203 56.048 0.110 0.000 1.291 861 H CB 0.270 30.074 29.762 0.070 0.000 1.369 861 H HN 0.283 nan 8.280 nan 0.000 0.492 862 K N 0.018 120.457 120.400 0.065 0.000 2.057 862 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 862 K C 2.363 178.962 176.600 -0.002 0.000 1.049 862 K CA 1.270 57.557 56.287 0.001 0.000 0.931 862 K CB -0.150 32.387 32.500 0.063 0.000 0.714 862 K HN 0.138 nan 8.250 nan 0.000 0.440 863 L N 0.726 121.975 121.223 0.042 0.000 2.093 863 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 863 L C 2.239 179.163 176.870 0.090 0.000 1.085 863 L CA 1.756 56.629 54.840 0.056 0.000 0.755 863 L CB -0.571 41.520 42.059 0.053 0.000 0.904 863 L HN 0.273 nan 8.230 nan 0.000 0.435 864 H N -1.147 117.897 119.070 -0.044 0.000 2.290 864 H HA -0.154 4.402 4.556 0.000 0.000 0.298 864 H C 2.017 177.310 175.328 -0.059 0.000 1.087 864 H CA 1.049 57.065 56.048 -0.053 0.000 1.291 864 H CB -0.097 29.628 29.762 -0.061 0.000 1.369 864 H HN 0.486 nan 8.280 nan 0.000 0.492 865 G N 0.241 108.972 108.800 -0.115 0.000 2.491 865 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 865 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 865 G C 1.867 176.814 174.900 0.078 0.000 1.180 865 G CA 1.109 46.142 45.100 -0.111 0.000 0.774 865 G HN 0.578 nan 8.290 nan 0.000 0.562 866 A N 1.192 124.053 122.820 0.069 0.000 1.877 866 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 866 A C 2.774 180.443 177.584 0.142 0.000 1.186 866 A CA 2.850 54.956 52.037 0.116 0.000 0.620 866 A CB -0.966 18.075 19.000 0.070 0.000 0.822 866 A HN 0.924 nan 8.150 nan 0.000 0.443 867 S N -0.679 115.080 115.700 0.099 0.000 2.400 867 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 867 S C 1.763 176.374 174.600 0.018 0.000 1.025 867 S CA 1.571 59.817 58.200 0.076 0.000 0.993 867 S CB -1.459 61.796 63.200 0.093 0.000 0.808 867 S HN 0.570 nan 8.310 nan 0.000 0.478 868 C N 0.172 119.445 119.300 -0.046 0.000 2.449 868 C HA 0.146 4.606 4.460 -0.000 0.000 0.283 868 C C 1.265 175.862 174.990 -0.654 0.000 1.453 868 C CA 0.168 58.986 59.018 -0.333 0.000 1.779 868 C CB -1.897 25.553 27.740 -0.484 0.000 1.779 868 C HN 0.741 nan 8.230 nan 0.000 0.546 869 Y N -3.123 117.169 120.300 -0.013 0.000 2.563 869 Y HA 0.217 4.767 4.550 0.001 0.000 0.250 869 Y C 1.708 177.608 175.900 -0.001 0.000 1.126 869 Y CA -0.207 57.882 58.100 -0.017 0.000 1.231 869 Y CB -0.232 38.215 38.460 -0.022 0.000 1.288 869 Y HN 0.205 nan 8.280 nan 0.000 0.537 870 C N 0.161 119.521 119.300 0.100 0.000 3.000 870 C HA 0.492 4.952 4.460 -0.000 0.000 0.286 870 C C 1.670 176.705 174.990 0.074 0.000 1.343 870 C CA 0.035 59.113 59.018 0.101 0.000 1.742 870 C CB -0.745 27.057 27.740 0.103 0.000 2.200 870 C HN 0.798 nan 8.230 nan 0.000 0.621 871 G N 2.014 110.829 108.800 0.025 0.000 2.393 871 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.299 871 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.299 871 G C -0.010 174.916 174.900 0.042 0.000 0.990 871 G CA 0.766 45.875 45.100 0.016 0.000 1.118 871 G HN 1.237 nan 8.290 nan 0.000 0.513 872 V N -2.628 117.308 119.914 0.037 0.000 2.260 872 V HA 0.503 4.623 4.120 -0.000 0.000 0.263 872 V C -0.908 175.211 176.094 0.040 0.000 1.036 872 V CA -1.674 60.654 62.300 0.046 0.000 0.874 872 V CB 1.538 33.391 31.823 0.050 0.000 1.116 872 V HN 0.071 nan 8.190 nan 0.000 0.454 873 P HA -0.084 nan 4.420 nan 0.000 0.215 873 P C 1.769 179.090 177.300 0.035 0.000 1.157 873 P CA 1.863 64.992 63.100 0.048 0.000 0.868 873 P CB 0.204 31.959 31.700 0.091 0.000 0.788 874 T N -1.154 113.426 114.554 0.043 0.000 2.737 874 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 874 T C 1.753 176.456 174.700 0.004 0.000 1.038 874 T CA 1.955 64.066 62.100 0.018 0.000 1.144 874 T CB -1.261 67.621 68.868 0.024 0.000 0.866 874 T HN 0.171 nan 8.240 nan 0.000 0.434 875 T N 1.982 116.545 114.554 0.015 0.000 2.665 875 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 875 T C 2.022 176.719 174.700 -0.004 0.000 1.035 875 T CA 1.526 63.631 62.100 0.008 0.000 1.151 875 T CB -0.342 68.541 68.868 0.024 0.000 0.862 875 T HN 0.438 nan 8.240 nan 0.000 0.438 876 Q N 0.382 120.190 119.800 0.012 0.000 2.084 876 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 876 Q C 2.604 178.581 176.000 -0.040 0.000 0.978 876 Q CA 1.081 56.899 55.803 0.024 0.000 0.844 876 Q CB -0.035 28.727 28.738 0.041 0.000 0.898 876 Q HN 0.238 nan 8.270 nan 0.000 0.426 877 R N 0.440 120.919 120.500 -0.034 0.000 2.066 877 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 877 R C 2.290 178.539 176.300 -0.086 0.000 1.131 877 R CA 1.110 57.178 56.100 -0.053 0.000 0.955 877 R CB -0.544 29.737 30.300 -0.033 0.000 0.851 877 R HN 0.366 nan 8.270 nan 0.000 0.432 878 L N -0.057 121.124 121.223 -0.071 0.000 2.042 878 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 878 L C 2.815 179.612 176.870 -0.120 0.000 1.076 878 L CA 1.422 56.218 54.840 -0.074 0.000 0.749 878 L CB -0.467 41.565 42.059 -0.045 0.000 0.893 878 L HN 0.248 nan 8.230 nan 0.000 0.432 879 C N -1.175 118.021 119.300 -0.173 0.000 2.440 879 C HA -0.145 4.315 4.460 -0.000 0.000 0.278 879 C C 2.856 177.522 174.990 -0.541 0.000 1.295 879 C CA 0.383 59.227 59.018 -0.288 0.000 1.738 879 C CB -0.710 26.876 27.740 -0.257 0.000 1.987 879 C HN 0.546 nan 8.230 nan 0.000 0.492 880 Q N 1.331 120.764 119.800 -0.611 0.000 2.096 880 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 880 Q C 1.923 177.809 176.000 -0.191 0.000 0.982 880 Q CA 1.819 57.334 55.803 -0.479 0.000 0.850 880 Q CB -0.284 28.356 28.738 -0.162 0.000 0.901 880 Q HN 0.697 nan 8.270 nan 0.000 0.422 881 E N -0.233 119.885 120.200 -0.138 0.000 2.072 881 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 881 E C 2.223 178.789 176.600 -0.058 0.000 0.982 881 E CA 1.001 57.358 56.400 -0.072 0.000 0.803 881 E CB -0.032 29.634 29.700 -0.055 0.000 0.755 881 E HN 0.366 nan 8.360 nan 0.000 0.453 882 I N 1.040 121.566 120.570 -0.073 0.000 2.202 882 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 882 I C 2.643 178.746 176.117 -0.023 0.000 1.091 882 I CA 1.091 62.365 61.300 -0.042 0.000 1.368 882 I CB -0.146 37.830 38.000 -0.041 0.000 1.058 882 I HN 0.122 nan 8.210 nan 0.000 0.410 883 E N 0.532 120.710 120.200 -0.036 0.000 2.051 883 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 883 E C 2.302 178.927 176.600 0.041 0.000 0.991 883 E CA 1.629 58.050 56.400 0.034 0.000 0.799 883 E CB -0.028 29.735 29.700 0.105 0.000 0.748 883 E HN 0.290 nan 8.360 nan 0.000 0.449 884 S N -0.315 115.399 115.700 0.024 0.000 2.370 884 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 884 S C 1.999 176.610 174.600 0.017 0.000 1.033 884 S CA 1.436 59.653 58.200 0.029 0.000 1.011 884 S CB -0.392 62.821 63.200 0.020 0.000 0.852 884 S HN 0.455 nan 8.310 nan 0.000 0.457 885 A N 1.370 124.193 122.820 0.005 0.000 1.877 885 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 885 A C 2.226 179.815 177.584 0.008 0.000 1.186 885 A CA 1.601 53.640 52.037 0.003 0.000 0.620 885 A CB -0.903 18.095 19.000 -0.004 0.000 0.822 885 A HN 0.578 nan 8.150 nan 0.000 0.443 886 L N -0.766 120.464 121.223 0.011 0.000 2.131 886 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 886 L C 2.425 179.303 176.870 0.014 0.000 1.092 886 L CA 1.485 56.333 54.840 0.013 0.000 0.759 886 L CB -0.386 41.685 42.059 0.019 0.000 0.903 886 L HN 0.349 nan 8.230 nan 0.000 0.435 887 K N 0.045 120.456 120.400 0.020 0.000 2.362 887 K HA -0.080 4.240 4.320 -0.000 0.000 0.200 887 K C 1.514 178.120 176.600 0.010 0.000 1.046 887 K CA 0.808 57.104 56.287 0.016 0.000 0.952 887 K CB 0.027 32.543 32.500 0.026 0.000 0.753 887 K HN 0.335 nan 8.250 nan 0.000 0.466 888 R N 0.503 121.009 120.500 0.010 0.000 2.427 888 R HA 0.071 4.411 4.340 -0.000 0.000 0.262 888 R C -0.303 175.999 176.300 0.004 0.000 0.943 888 R CA -0.003 56.101 56.100 0.007 0.000 1.081 888 R CB 0.445 30.749 30.300 0.007 0.000 1.166 888 R HN 0.050 nan 8.270 nan 0.000 0.534 889 Q N -0.336 119.466 119.800 0.004 0.000 2.502 889 Q HA -0.122 4.218 4.340 -0.000 0.000 0.273 889 Q C -0.726 175.275 176.000 0.003 0.000 1.127 889 Q CA 0.966 56.771 55.803 0.003 0.000 0.952 889 Q CB -2.259 26.480 28.738 0.002 0.000 1.333 889 Q HN 0.185 nan 8.270 nan 0.000 0.494 890 T N 2.135 116.690 114.554 0.003 0.000 2.902 890 T HA 0.286 4.636 4.350 -0.000 0.000 0.301 890 T C -2.078 172.623 174.700 0.002 0.000 1.012 890 T CA -0.724 61.377 62.100 0.002 0.000 1.151 890 T CB 0.535 69.403 68.868 0.001 0.000 0.946 890 T HN 0.006 nan 8.240 nan 0.000 0.542 891 P HA 0.096 nan 4.420 nan 0.000 0.268 891 P C 1.061 178.362 177.300 0.002 0.000 1.204 891 P CA -0.252 62.849 63.100 0.001 0.000 0.768 891 P CB 0.480 32.180 31.700 0.001 0.000 0.842 892 V N 2.583 122.499 119.914 0.003 0.000 2.324 892 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 892 V C 2.814 178.909 176.094 0.002 0.000 1.060 892 V CA 2.815 65.117 62.300 0.003 0.000 1.042 892 V CB -1.781 30.044 31.823 0.004 0.000 0.650 892 V HN 0.711 nan 8.190 nan 0.000 0.450 893 E N -0.249 119.952 120.200 0.001 0.000 2.097 893 E HA -0.364 3.986 4.350 -0.000 0.000 0.196 893 E C 1.723 178.323 176.600 -0.000 0.000 1.000 893 E CA 1.839 58.239 56.400 0.001 0.000 0.804 893 E CB -0.857 28.843 29.700 0.001 0.000 0.740 893 E HN 0.741 nan 8.360 nan 0.000 0.454 894 D N -0.571 119.828 120.400 -0.001 0.000 2.310 894 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 894 D C 1.487 177.785 176.300 -0.003 0.000 0.965 894 D CA 0.490 54.489 54.000 -0.002 0.000 0.879 894 D CB 0.085 40.884 40.800 -0.002 0.000 0.921 894 D HN 0.443 nan 8.370 nan 0.000 0.510 895 L N -0.276 120.946 121.223 -0.003 0.000 2.640 895 L HA 0.142 4.482 4.340 -0.000 0.000 0.230 895 L C 2.431 179.299 176.870 -0.004 0.000 1.123 895 L CA 0.217 55.054 54.840 -0.004 0.000 0.900 895 L CB -0.196 41.861 42.059 -0.004 0.000 1.146 895 L HN -0.026 nan 8.230 nan 0.000 0.484 896 E N 1.474 121.672 120.200 -0.003 0.000 2.086 896 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 896 E C -0.281 176.317 176.600 -0.003 0.000 1.012 896 E CA 1.950 58.349 56.400 -0.002 0.000 0.812 896 E CB -2.215 27.485 29.700 -0.001 0.000 0.743 896 E HN 0.368 nan 8.360 nan 0.000 0.453 897 P HA -0.113 nan 4.420 nan 0.000 0.215 897 P C 1.396 178.691 177.300 -0.007 0.000 1.153 897 P CA 1.663 64.760 63.100 -0.006 0.000 0.853 897 P CB -0.030 31.666 31.700 -0.006 0.000 0.788 898 E N -0.664 119.530 120.200 -0.010 0.000 2.152 898 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 898 E C 1.876 178.469 176.600 -0.012 0.000 0.983 898 E CA 0.614 57.006 56.400 -0.013 0.000 0.818 898 E CB -0.479 29.211 29.700 -0.018 0.000 0.758 898 E HN 0.123 nan 8.360 nan 0.000 0.467 899 I N 0.775 121.340 120.570 -0.009 0.000 2.286 899 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 899 I C 2.178 178.293 176.117 -0.003 0.000 1.115 899 I CA 0.772 62.069 61.300 -0.005 0.000 1.392 899 I CB -0.139 37.859 38.000 -0.002 0.000 1.065 899 I HN 0.217 nan 8.210 nan 0.000 0.418 900 L N 0.224 121.445 121.223 -0.003 0.000 2.046 900 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 900 L C 2.516 179.385 176.870 -0.002 0.000 1.077 900 L CA 1.564 56.403 54.840 -0.001 0.000 0.747 900 L CB -0.709 41.349 42.059 -0.001 0.000 0.896 900 L HN 0.293 nan 8.230 nan 0.000 0.432 901 E N 0.080 120.278 120.200 -0.005 0.000 2.070 901 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 901 E C 2.096 178.694 176.600 -0.004 0.000 1.004 901 E CA 1.326 57.723 56.400 -0.005 0.000 0.805 901 E CB -0.210 29.484 29.700 -0.010 0.000 0.744 901 E HN 0.227 nan 8.360 nan 0.000 0.451 902 L N 1.111 122.331 121.223 -0.006 0.000 1.989 902 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 902 L C 2.125 178.997 176.870 0.002 0.000 1.071 902 L CA 1.638 56.475 54.840 -0.004 0.000 0.749 902 L CB -0.488 41.566 42.059 -0.007 0.000 0.890 902 L HN 0.119 nan 8.230 nan 0.000 0.431 903 L N -0.657 120.568 121.223 0.003 0.000 2.079 903 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 903 L C 2.246 179.120 176.870 0.007 0.000 1.081 903 L CA 1.335 56.178 54.840 0.006 0.000 0.752 903 L CB -0.830 41.232 42.059 0.005 0.000 0.896 903 L HN 0.299 nan 8.230 nan 0.000 0.433 904 D N -0.427 119.976 120.400 0.005 0.000 2.117 904 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 904 D C 2.127 178.433 176.300 0.009 0.000 0.982 904 D CA 1.008 55.012 54.000 0.006 0.000 0.828 904 D CB 0.062 40.864 40.800 0.005 0.000 0.967 904 D HN 0.226 nan 8.370 nan 0.000 0.464 905 E N 0.527 120.732 120.200 0.009 0.000 2.106 905 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 905 E C 2.152 178.763 176.600 0.017 0.000 0.984 905 E CA 0.550 56.959 56.400 0.014 0.000 0.806 905 E CB -0.323 29.385 29.700 0.012 0.000 0.750 905 E HN 0.234 nan 8.360 nan 0.000 0.458 906 L N 0.077 121.309 121.223 0.015 0.000 2.191 906 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 906 L C 2.213 179.093 176.870 0.017 0.000 1.103 906 L CA 1.510 56.361 54.840 0.018 0.000 0.769 906 L CB -0.564 41.505 42.059 0.016 0.000 0.908 906 L HN 0.212 nan 8.230 nan 0.000 0.438 907 T N -0.508 114.054 114.554 0.014 0.000 2.777 907 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 907 T C 1.900 176.609 174.700 0.014 0.000 1.040 907 T CA 1.130 63.237 62.100 0.012 0.000 1.141 907 T CB -0.016 68.858 68.868 0.010 0.000 0.868 907 T HN 0.310 nan 8.240 nan 0.000 0.444 908 K N 0.684 121.094 120.400 0.016 0.000 2.097 908 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 908 K C 2.357 178.969 176.600 0.021 0.000 1.049 908 K CA 0.766 57.064 56.287 0.018 0.000 0.933 908 K CB -0.534 31.979 32.500 0.022 0.000 0.717 908 K HN 0.130 nan 8.250 nan 0.000 0.442 909 V N 1.831 121.760 119.914 0.025 0.000 2.343 909 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 909 V C 1.724 177.833 176.094 0.025 0.000 1.051 909 V CA 1.856 64.174 62.300 0.030 0.000 1.036 909 V CB -0.156 31.688 31.823 0.035 0.000 0.654 909 V HN 0.287 nan 8.190 nan 0.000 0.451 910 E N -0.089 120.124 120.200 0.020 0.000 2.085 910 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 910 E C 2.372 178.978 176.600 0.010 0.000 0.994 910 E CA 1.695 58.105 56.400 0.015 0.000 0.801 910 E CB -0.307 29.401 29.700 0.013 0.000 0.743 910 E HN 0.666 nan 8.360 nan 0.000 0.453 911 S N -0.037 115.668 115.700 0.008 0.000 2.371 911 S HA -0.099 4.370 4.470 -0.000 0.000 0.224 911 S C 2.055 176.654 174.600 -0.000 0.000 1.029 911 S CA 1.046 59.247 58.200 0.003 0.000 0.978 911 S CB -0.113 63.088 63.200 0.003 0.000 0.833 911 S HN 0.322 nan 8.310 nan 0.000 0.466 912 A N 0.986 123.810 122.820 0.006 0.000 1.898 912 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 912 A C 2.332 179.915 177.584 -0.002 0.000 1.181 912 A CA 1.702 53.742 52.037 0.005 0.000 0.620 912 A CB -1.129 17.883 19.000 0.019 0.000 0.819 912 A HN 0.440 nan 8.150 nan 0.000 0.442 913 V N 0.474 120.394 119.914 0.010 0.000 2.252 913 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 913 V C 3.196 179.277 176.094 -0.021 0.000 1.056 913 V CA 2.973 65.276 62.300 0.006 0.000 1.022 913 V CB -1.338 30.500 31.823 0.025 0.000 0.641 913 V HN 0.746 nan 8.190 nan 0.000 0.445 914 K N -0.663 119.728 120.400 -0.015 0.000 2.113 914 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 914 K C 1.942 178.518 176.600 -0.039 0.000 1.047 914 K CA 2.191 58.464 56.287 -0.023 0.000 0.928 914 K CB -0.741 31.750 32.500 -0.014 0.000 0.716 914 K HN 0.698 nan 8.250 nan 0.000 0.446 915 Q N -0.546 119.231 119.800 -0.039 0.000 2.137 915 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 915 Q C 2.332 178.281 176.000 -0.085 0.000 0.960 915 Q CA 0.985 56.757 55.803 -0.051 0.000 0.847 915 Q CB -0.029 28.687 28.738 -0.037 0.000 0.915 915 Q HN 0.372 nan 8.270 nan 0.000 0.448 916 V N 1.408 121.262 119.914 -0.101 0.000 2.261 916 V HA -0.275 3.844 4.120 -0.000 0.000 0.246 916 V C 2.188 178.145 176.094 -0.228 0.000 1.047 916 V CA 1.639 63.825 62.300 -0.191 0.000 1.015 916 V CB -0.480 31.225 31.823 -0.197 0.000 0.642 916 V HN 0.361 nan 8.190 nan 0.000 0.446 917 L N -0.279 120.849 121.223 -0.158 0.000 2.127 917 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 917 L C 2.510 179.312 176.870 -0.114 0.000 1.089 917 L CA 1.491 56.250 54.840 -0.135 0.000 0.757 917 L CB -0.606 41.407 42.059 -0.076 0.000 0.899 917 L HN 0.293 nan 8.230 nan 0.000 0.434 918 S N -1.121 114.521 115.700 -0.097 0.000 2.423 918 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 918 S C 0.947 175.494 174.600 -0.089 0.000 1.014 918 S CA 1.223 59.377 58.200 -0.077 0.000 0.965 918 S CB -0.207 62.958 63.200 -0.059 0.000 0.785 918 S HN 0.613 nan 8.310 nan 0.000 0.495 919 Q N 0.000 119.726 119.800 -0.123 0.000 2.315 919 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 919 Q CA 0.000 55.728 55.803 -0.126 0.000 1.022 919 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481