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 1p3b_1_C DATA FIRST_RESID 813 DATA SEQUENCE KAKTRSSRAG LQFPVGRVHR LLRKGNYAER VGAGAPVYLA AVLEYLTAEI DATA SEQUENCE LELAGNAARD NKKTRIIPRH LQLAVRNDEE LNKLLGRVTI AQGGVLPNIQ DATA SEQUENCE SVLLPKKT 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 813 K HA 0.000 nan 4.320 nan 0.000 0.191 813 K C 0.000 176.601 176.600 0.002 0.000 0.988 813 K CA 0.000 56.288 56.287 0.002 0.000 0.838 813 K CB 0.000 32.501 32.500 0.001 0.000 1.064 814 A N 3.341 126.162 122.820 0.002 0.000 2.355 814 A HA 0.649 4.971 4.320 0.003 0.000 0.317 814 A C -1.224 176.361 177.584 0.002 0.000 1.094 814 A CA -0.862 51.176 52.037 0.002 0.000 0.764 814 A CB 1.458 20.459 19.000 0.002 0.000 1.230 814 A HN 0.737 nan 8.150 nan 0.000 0.448 815 K N 1.991 122.391 120.400 0.001 0.000 2.227 815 K HA 0.418 4.740 4.320 0.003 0.000 0.280 815 K C 0.372 176.973 176.600 0.002 0.000 1.041 815 K CA -0.116 56.172 56.287 0.002 0.000 0.905 815 K CB 0.546 33.047 32.500 0.001 0.000 1.068 815 K HN 0.818 nan 8.250 nan 0.000 0.470 816 T N 1.490 116.046 114.554 0.004 0.000 2.856 816 T HA 0.118 4.469 4.350 0.003 0.000 0.306 816 T C 1.181 175.884 174.700 0.005 0.000 1.062 816 T CA -0.415 61.688 62.100 0.006 0.000 1.083 816 T CB 1.024 69.899 68.868 0.010 0.000 0.984 816 T HN 0.692 nan 8.240 nan 0.000 0.542 817 R N 0.828 121.330 120.500 0.003 0.000 2.092 817 R HA -0.064 4.278 4.340 0.003 0.000 0.231 817 R C 2.880 179.187 176.300 0.012 0.000 1.119 817 R CA 1.416 57.515 56.100 -0.001 0.000 0.970 817 R CB -0.562 29.729 30.300 -0.014 0.000 0.864 817 R HN 0.717 nan 8.270 nan 0.000 0.440 818 S N 0.489 116.204 115.700 0.024 0.000 2.383 818 S HA -0.178 4.294 4.470 0.003 0.000 0.229 818 S C 1.969 176.587 174.600 0.029 0.000 1.030 818 S CA 1.556 59.779 58.200 0.039 0.000 1.002 818 S CB -0.249 62.982 63.200 0.052 0.000 0.829 818 S HN 0.304 nan 8.310 nan 0.000 0.467 819 S N 1.410 117.122 115.700 0.020 0.000 2.356 819 S HA -0.090 4.382 4.470 0.003 0.000 0.223 819 S C 1.967 176.571 174.600 0.008 0.000 1.032 819 S CA 0.969 59.178 58.200 0.014 0.000 1.005 819 S CB -0.206 63.000 63.200 0.010 0.000 0.867 819 S HN 0.446 nan 8.310 nan 0.000 0.449 820 R N 0.527 121.030 120.500 0.004 0.000 2.159 820 R HA -0.001 4.341 4.340 0.003 0.000 0.237 820 R C 2.147 178.446 176.300 -0.002 0.000 1.131 820 R CA 1.220 57.320 56.100 -0.000 0.000 0.982 820 R CB -0.325 29.973 30.300 -0.004 0.000 0.868 820 R HN 0.459 nan 8.270 nan 0.000 0.453 821 A N -0.009 122.812 122.820 0.003 0.000 2.238 821 A HA 0.261 4.583 4.320 0.003 0.000 0.210 821 A C 1.254 178.835 177.584 -0.005 0.000 1.179 821 A CA 0.516 52.553 52.037 -0.001 0.000 0.827 821 A CB 0.181 19.185 19.000 0.006 0.000 0.856 821 A HN 0.375 nan 8.150 nan 0.000 0.488 822 G N -0.552 108.249 108.800 0.003 0.000 2.246 822 G HA2 -0.197 3.765 3.960 0.003 0.000 0.273 822 G HA3 -0.197 3.765 3.960 0.003 0.000 0.273 822 G C -0.190 174.716 174.900 0.010 0.000 1.055 822 G CA 0.561 45.662 45.100 0.002 0.000 0.851 822 G HN 0.497 nan 8.290 nan 0.000 0.500 823 L N -1.049 120.192 121.223 0.030 0.000 2.354 823 L HA 0.482 4.824 4.340 0.003 0.000 0.269 823 L C 1.194 178.123 176.870 0.098 0.000 1.005 823 L CA -1.320 53.555 54.840 0.059 0.000 0.819 823 L CB 1.668 43.768 42.059 0.068 0.000 1.311 823 L HN -0.041 nan 8.230 nan 0.000 0.423 824 Q N 0.956 120.845 119.800 0.148 0.000 2.212 824 Q HA 0.148 4.489 4.340 0.003 0.000 0.199 824 Q C 0.067 176.220 176.000 0.254 0.000 0.950 824 Q CA 0.891 56.804 55.803 0.184 0.000 0.863 824 Q CB 0.087 28.955 28.738 0.215 0.000 0.944 824 Q HN 0.343 nan 8.270 nan 0.000 0.465 825 F N 1.860 121.821 119.950 0.018 0.000 2.459 825 F HA 0.176 4.704 4.527 0.003 0.000 0.346 825 F C -1.625 174.189 175.800 0.024 0.000 1.128 825 F CA -2.666 55.347 58.000 0.022 0.000 1.268 825 F CB -0.006 39.011 39.000 0.028 0.000 1.161 825 F HN -0.174 nan 8.300 nan 0.000 0.583 826 P HA 0.042 nan 4.420 nan 0.000 0.266 826 P C 0.755 178.110 177.300 0.091 0.000 1.419 826 P CA 0.307 63.438 63.100 0.050 0.000 1.112 826 P CB 0.252 31.946 31.700 -0.009 0.000 1.438 827 V N 3.331 123.299 119.914 0.089 0.000 2.407 827 V HA -0.197 3.925 4.120 0.003 0.000 0.248 827 V C 2.492 178.643 176.094 0.095 0.000 1.055 827 V CA 2.650 65.004 62.300 0.091 0.000 1.049 827 V CB -1.421 30.436 31.823 0.057 0.000 0.662 827 V HN 0.586 nan 8.190 nan 0.000 0.455 828 G N 0.088 108.931 108.800 0.071 0.000 2.404 828 G HA2 -0.313 3.649 3.960 0.003 0.000 0.215 828 G HA3 -0.313 3.649 3.960 0.003 0.000 0.215 828 G C 1.648 176.609 174.900 0.103 0.000 1.174 828 G CA 1.005 46.155 45.100 0.084 0.000 0.780 828 G HN 0.454 nan 8.290 nan 0.000 0.537 829 R N 0.260 120.801 120.500 0.069 0.000 2.083 829 R HA -0.050 4.292 4.340 0.003 0.000 0.237 829 R C 2.578 178.923 176.300 0.075 0.000 1.137 829 R CA 1.854 57.986 56.100 0.054 0.000 0.951 829 R CB -0.907 29.405 30.300 0.019 0.000 0.851 829 R HN 0.206 nan 8.270 nan 0.000 0.434 830 V N 0.331 120.302 119.914 0.096 0.000 2.261 830 V HA -0.261 3.860 4.120 0.003 0.000 0.246 830 V C 2.242 178.409 176.094 0.121 0.000 1.047 830 V CA 2.334 64.698 62.300 0.108 0.000 1.015 830 V CB -0.898 31.003 31.823 0.130 0.000 0.642 830 V HN 0.520 nan 8.190 nan 0.000 0.446 831 H N 0.400 119.501 119.070 0.051 0.000 2.353 831 H HA -0.206 4.351 4.556 0.002 0.000 0.298 831 H C 2.465 177.823 175.328 0.050 0.000 1.103 831 H CA 2.445 58.521 56.048 0.047 0.000 1.293 831 H CB -0.137 29.649 29.762 0.041 0.000 1.372 831 H HN 0.248 nan 8.280 nan 0.000 0.501 832 R N -0.160 120.379 120.500 0.065 0.000 2.073 832 R HA -0.085 4.257 4.340 0.003 0.000 0.234 832 R C 2.383 178.684 176.300 0.002 0.000 1.134 832 R CA 1.564 57.671 56.100 0.012 0.000 0.952 832 R CB -0.252 30.077 30.300 0.048 0.000 0.850 832 R HN 0.374 nan 8.270 nan 0.000 0.433 833 L N 0.805 122.050 121.223 0.037 0.000 2.131 833 L HA -0.189 4.153 4.340 0.003 0.000 0.210 833 L C 2.367 179.302 176.870 0.107 0.000 1.092 833 L CA 0.953 55.833 54.840 0.065 0.000 0.759 833 L CB -0.362 41.743 42.059 0.076 0.000 0.903 833 L HN 0.326 nan 8.230 nan 0.000 0.435 834 L N -0.653 120.606 121.223 0.059 0.000 2.141 834 L HA -0.185 4.157 4.340 0.003 0.000 0.209 834 L C 2.795 179.734 176.870 0.115 0.000 1.094 834 L CA 1.200 56.097 54.840 0.096 0.000 0.763 834 L CB -0.400 41.642 42.059 -0.028 0.000 0.908 834 L HN 0.267 nan 8.230 nan 0.000 0.437 835 R N 0.539 121.028 120.500 -0.020 0.000 2.062 835 R HA -0.137 4.204 4.340 0.003 0.000 0.226 835 R C 2.312 178.605 176.300 -0.012 0.000 1.125 835 R CA 1.340 57.419 56.100 -0.035 0.000 0.966 835 R CB -0.211 30.035 30.300 -0.091 0.000 0.861 835 R HN 0.357 nan 8.270 nan 0.000 0.433 836 K N 0.375 120.772 120.400 -0.005 0.000 2.217 836 K HA -0.013 4.309 4.320 0.003 0.000 0.202 836 K C 1.852 178.414 176.600 -0.062 0.000 1.051 836 K CA 1.558 57.831 56.287 -0.023 0.000 0.952 836 K CB -0.099 32.396 32.500 -0.008 0.000 0.736 836 K HN 0.141 nan 8.250 nan 0.000 0.453 837 G N 1.482 110.261 108.800 -0.035 0.000 2.598 837 G HA2 -0.261 3.701 3.960 0.003 0.000 0.215 837 G HA3 -0.261 3.701 3.960 0.003 0.000 0.215 837 G C 0.120 174.652 174.900 -0.613 0.000 1.131 837 G CA 0.273 45.200 45.100 -0.289 0.000 0.785 837 G HN 0.612 nan 8.290 nan 0.000 0.539 838 N N -1.136 117.412 118.700 -0.253 0.000 2.650 838 N HA -0.241 4.501 4.740 0.003 0.000 0.272 838 N C 0.024 175.378 175.510 -0.261 0.000 1.058 838 N CA 0.367 53.304 53.050 -0.188 0.000 0.765 838 N CB -1.440 36.950 38.487 -0.162 0.000 0.902 838 N HN 0.474 nan 8.380 nan 0.000 0.551 839 Y N -0.662 119.625 120.300 -0.022 0.000 2.449 839 Y HA 0.580 5.131 4.550 0.002 0.000 0.254 839 Y C 1.310 177.199 175.900 -0.017 0.000 1.140 839 Y CA 0.573 58.663 58.100 -0.017 0.000 1.272 839 Y CB 0.524 38.974 38.460 -0.017 0.000 1.114 839 Y HN 0.532 nan 8.280 nan 0.000 0.525 840 A N -0.923 121.964 122.820 0.111 0.000 2.544 840 A HA 0.404 4.726 4.320 0.003 0.000 0.291 840 A C 0.189 177.793 177.584 0.033 0.000 1.055 840 A CA -0.635 51.439 52.037 0.061 0.000 0.651 840 A CB 0.561 19.599 19.000 0.063 0.000 1.296 840 A HN -0.117 nan 8.150 nan 0.000 0.431 841 E N 0.319 120.531 120.200 0.020 0.000 2.051 841 E HA -0.118 4.234 4.350 0.003 0.000 0.192 841 E C 0.701 177.309 176.600 0.013 0.000 0.991 841 E CA 1.801 58.208 56.400 0.012 0.000 0.799 841 E CB -0.093 29.613 29.700 0.010 0.000 0.748 841 E HN 0.633 nan 8.360 nan 0.000 0.449 842 R N -1.031 119.480 120.500 0.019 0.000 2.807 842 R HA 0.636 4.978 4.340 0.003 0.000 0.276 842 R C -0.953 175.363 176.300 0.026 0.000 0.979 842 R CA -0.759 55.353 56.100 0.022 0.000 0.928 842 R CB 1.654 31.971 30.300 0.028 0.000 1.191 842 R HN -0.258 nan 8.270 nan 0.000 0.471 843 V N 1.688 121.618 119.914 0.028 0.000 2.350 843 V HA 0.430 4.552 4.120 0.003 0.000 0.285 843 V C 0.697 176.881 176.094 0.149 0.000 1.014 843 V CA -0.610 61.718 62.300 0.047 0.000 0.831 843 V CB 1.340 33.127 31.823 -0.060 0.000 1.000 843 V HN 0.961 nan 8.190 nan 0.000 0.433 844 G N 2.997 111.863 108.800 0.109 0.000 2.614 844 G HA2 0.372 4.334 3.960 0.003 0.000 0.239 844 G HA3 0.372 4.334 3.960 0.003 0.000 0.239 844 G C 1.116 176.103 174.900 0.144 0.000 1.240 844 G CA 0.217 45.380 45.100 0.105 0.000 0.842 844 G HN 1.020 nan 8.290 nan 0.000 0.584 845 A N 0.794 123.657 122.820 0.071 0.000 1.972 845 A HA 0.052 4.374 4.320 0.003 0.000 0.219 845 A C 2.560 180.154 177.584 0.017 0.000 1.169 845 A CA 2.220 54.251 52.037 -0.011 0.000 0.635 845 A CB -0.721 18.254 19.000 -0.043 0.000 0.810 845 A HN 1.019 nan 8.150 nan 0.000 0.446 846 G N -0.626 108.204 108.800 0.050 0.000 2.403 846 G HA2 0.087 4.049 3.960 0.003 0.000 0.216 846 G HA3 0.087 4.049 3.960 0.003 0.000 0.216 846 G C 1.713 176.682 174.900 0.115 0.000 1.154 846 G CA 1.255 46.402 45.100 0.078 0.000 0.784 846 G HN 0.749 nan 8.290 nan 0.000 0.538 847 A N 2.251 125.129 122.820 0.096 0.000 1.870 847 A HA -0.134 4.188 4.320 0.003 0.000 0.219 847 A C 1.079 178.743 177.584 0.134 0.000 1.224 847 A CA 2.512 54.600 52.037 0.085 0.000 0.650 847 A CB -1.528 17.513 19.000 0.069 0.000 0.836 847 A HN 0.425 nan 8.150 nan 0.000 0.454 848 P HA -0.119 nan 4.420 nan 0.000 0.215 848 P C 1.666 179.054 177.300 0.147 0.000 1.153 848 P CA 1.886 65.096 63.100 0.184 0.000 0.853 848 P CB -0.341 31.527 31.700 0.279 0.000 0.788 849 V N -0.360 119.628 119.914 0.123 0.000 2.220 849 V HA -0.273 3.849 4.120 0.003 0.000 0.246 849 V C 2.693 178.865 176.094 0.130 0.000 1.049 849 V CA 2.075 64.436 62.300 0.100 0.000 1.003 849 V CB -1.665 30.199 31.823 0.068 0.000 0.634 849 V HN -0.016 nan 8.190 nan 0.000 0.444 850 Y N -0.166 120.147 120.300 0.020 0.000 2.081 850 Y HA -0.326 4.225 4.550 0.002 0.000 0.280 850 Y C 2.410 178.317 175.900 0.013 0.000 1.163 850 Y CA 2.064 60.169 58.100 0.009 0.000 1.135 850 Y CB -0.144 38.319 38.460 0.004 0.000 0.970 850 Y HN 0.206 nan 8.280 nan 0.000 0.498 851 L N 0.433 121.836 121.223 0.300 0.000 1.989 851 L HA -0.202 4.140 4.340 0.003 0.000 0.211 851 L C 2.520 179.474 176.870 0.141 0.000 1.071 851 L CA 2.196 57.152 54.840 0.193 0.000 0.749 851 L CB -1.317 40.807 42.059 0.108 0.000 0.890 851 L HN 0.277 nan 8.230 nan 0.000 0.431 852 A N -0.532 122.374 122.820 0.144 0.000 1.917 852 A HA -0.210 4.111 4.320 0.003 0.000 0.219 852 A C 2.452 180.058 177.584 0.037 0.000 1.182 852 A CA 2.294 54.430 52.037 0.165 0.000 0.633 852 A CB -1.326 17.792 19.000 0.196 0.000 0.819 852 A HN 0.632 nan 8.150 nan 0.000 0.448 853 A N -0.552 122.274 122.820 0.010 0.000 1.849 853 A HA -0.113 4.209 4.320 0.003 0.000 0.217 853 A C 2.237 179.772 177.584 -0.082 0.000 1.202 853 A CA 2.167 54.158 52.037 -0.076 0.000 0.629 853 A CB -1.335 17.578 19.000 -0.145 0.000 0.834 853 A HN 0.535 nan 8.150 nan 0.000 0.447 854 V N 0.122 120.030 119.914 -0.011 0.000 2.278 854 V HA -0.329 3.793 4.120 0.003 0.000 0.251 854 V C 2.632 178.723 176.094 -0.005 0.000 1.062 854 V CA 2.284 64.625 62.300 0.068 0.000 1.038 854 V CB -0.805 31.106 31.823 0.146 0.000 0.646 854 V HN 0.570 nan 8.190 nan 0.000 0.447 855 L N -0.412 120.771 121.223 -0.066 0.000 2.017 855 L HA -0.237 4.105 4.340 0.003 0.000 0.208 855 L C 2.627 179.147 176.870 -0.583 0.000 1.073 855 L CA 2.244 56.993 54.840 -0.150 0.000 0.745 855 L CB -0.596 41.499 42.059 0.061 0.000 0.894 855 L HN 0.467 nan 8.230 nan 0.000 0.432 856 E N -0.527 119.084 120.200 -0.982 0.000 2.110 856 E HA -0.285 4.067 4.350 0.003 0.000 0.193 856 E C 2.208 178.495 176.600 -0.521 0.000 0.988 856 E CA 1.224 56.774 56.400 -1.417 0.000 0.804 856 E CB -0.171 28.965 29.700 -0.940 0.000 0.745 856 E HN 0.441 nan 8.360 nan 0.000 0.458 857 Y N 1.511 121.592 120.300 -0.366 0.000 2.089 857 Y HA -0.215 4.336 4.550 0.002 0.000 0.282 857 Y C 1.917 177.720 175.900 -0.162 0.000 1.139 857 Y CA 1.780 59.755 58.100 -0.209 0.000 1.123 857 Y CB -0.700 37.668 38.460 -0.153 0.000 0.980 857 Y HN 0.026 nan 8.280 nan 0.000 0.493 858 L N 0.099 120.997 121.223 -0.542 0.000 2.043 858 L HA -0.275 4.066 4.340 0.003 0.000 0.212 858 L C 2.669 179.336 176.870 -0.339 0.000 1.075 858 L CA 2.338 56.852 54.840 -0.543 0.000 0.752 858 L CB -1.263 40.635 42.059 -0.268 0.000 0.891 858 L HN 0.477 nan 8.230 nan 0.000 0.432 859 T N -2.791 111.623 114.554 -0.234 0.000 2.915 859 T HA -0.048 4.303 4.350 0.003 0.000 0.269 859 T C 1.811 176.458 174.700 -0.089 0.000 1.071 859 T CA 0.874 62.917 62.100 -0.095 0.000 1.132 859 T CB -0.110 68.793 68.868 0.060 0.000 0.878 859 T HN 0.320 nan 8.240 nan 0.000 0.479 860 A N 1.319 124.054 122.820 -0.142 0.000 1.930 860 A HA 0.090 4.411 4.320 0.003 0.000 0.215 860 A C 2.280 179.807 177.584 -0.096 0.000 1.176 860 A CA 1.599 53.590 52.037 -0.076 0.000 0.632 860 A CB -0.748 18.229 19.000 -0.039 0.000 0.819 860 A HN 0.537 nan 8.150 nan 0.000 0.445 861 E N 0.313 120.384 120.200 -0.214 0.000 2.077 861 E HA -0.160 4.192 4.350 0.003 0.000 0.193 861 E C 1.722 178.250 176.600 -0.119 0.000 0.989 861 E CA 1.502 57.782 56.400 -0.201 0.000 0.800 861 E CB -0.346 29.101 29.700 -0.422 0.000 0.746 861 E HN 0.604 nan 8.360 nan 0.000 0.452 862 I N -0.422 120.077 120.570 -0.118 0.000 2.286 862 I HA -0.174 3.997 4.170 0.003 0.000 0.245 862 I C 1.913 178.012 176.117 -0.030 0.000 1.104 862 I CA 0.752 62.014 61.300 -0.063 0.000 1.397 862 I CB 0.037 38.005 38.000 -0.054 0.000 1.072 862 I HN 0.155 nan 8.210 nan 0.000 0.417 863 L N 0.668 121.877 121.223 -0.024 0.000 2.131 863 L HA -0.219 4.123 4.340 0.003 0.000 0.210 863 L C 2.479 179.345 176.870 -0.007 0.000 1.092 863 L CA 1.291 56.130 54.840 -0.002 0.000 0.759 863 L CB -0.647 41.418 42.059 0.011 0.000 0.903 863 L HN 0.327 nan 8.230 nan 0.000 0.435 864 E N 1.077 121.267 120.200 -0.016 0.000 2.023 864 E HA -0.225 4.127 4.350 0.003 0.000 0.196 864 E C 2.173 178.763 176.600 -0.016 0.000 1.003 864 E CA 1.627 58.020 56.400 -0.012 0.000 0.809 864 E CB -0.380 29.314 29.700 -0.010 0.000 0.755 864 E HN 0.344 nan 8.360 nan 0.000 0.449 865 L N 0.037 121.250 121.223 -0.018 0.000 2.042 865 L HA -0.197 4.145 4.340 0.003 0.000 0.210 865 L C 2.583 179.445 176.870 -0.013 0.000 1.076 865 L CA 1.201 56.032 54.840 -0.015 0.000 0.749 865 L CB -0.749 41.302 42.059 -0.014 0.000 0.893 865 L HN 0.260 nan 8.230 nan 0.000 0.432 866 A N 0.606 123.424 122.820 -0.003 0.000 1.845 866 A HA -0.133 4.189 4.320 0.003 0.000 0.215 866 A C 2.442 180.003 177.584 -0.039 0.000 1.195 866 A CA 1.731 53.777 52.037 0.015 0.000 0.616 866 A CB -1.466 17.562 19.000 0.046 0.000 0.832 866 A HN 0.420 nan 8.150 nan 0.000 0.443 867 G N -0.051 108.728 108.800 -0.035 0.000 2.517 867 G HA2 -0.323 3.638 3.960 0.003 0.000 0.222 867 G HA3 -0.323 3.638 3.960 0.003 0.000 0.222 867 G C 1.388 176.229 174.900 -0.099 0.000 1.109 867 G CA 1.250 46.311 45.100 -0.065 0.000 0.746 867 G HN 0.557 nan 8.290 nan 0.000 0.576 868 N N 1.188 119.843 118.700 -0.074 0.000 2.135 868 N HA -0.059 4.682 4.740 0.003 0.000 0.186 868 N C 2.621 178.069 175.510 -0.104 0.000 1.027 868 N CA 1.269 54.277 53.050 -0.070 0.000 0.849 868 N CB -0.608 37.855 38.487 -0.041 0.000 1.002 868 N HN 0.305 nan 8.380 nan 0.000 0.425 869 A N 1.389 124.142 122.820 -0.112 0.000 1.908 869 A HA -0.052 4.270 4.320 0.003 0.000 0.218 869 A C 2.411 179.807 177.584 -0.314 0.000 1.181 869 A CA 2.056 54.017 52.037 -0.126 0.000 0.627 869 A CB -0.853 18.125 19.000 -0.037 0.000 0.818 869 A HN 0.334 nan 8.150 nan 0.000 0.445 870 A N -0.127 122.353 122.820 -0.565 0.000 1.883 870 A HA -0.223 4.099 4.320 0.003 0.000 0.217 870 A C 2.237 179.637 177.584 -0.306 0.000 1.186 870 A CA 2.077 53.639 52.037 -0.792 0.000 0.624 870 A CB -0.547 18.126 19.000 -0.546 0.000 0.822 870 A HN 0.608 nan 8.150 nan 0.000 0.444 871 R N -0.193 120.195 120.500 -0.187 0.000 2.080 871 R HA -0.179 4.163 4.340 0.003 0.000 0.236 871 R C 1.297 177.551 176.300 -0.076 0.000 1.137 871 R CA 1.979 58.020 56.100 -0.099 0.000 0.943 871 R CB -0.480 29.779 30.300 -0.069 0.000 0.846 871 R HN 0.414 nan 8.270 nan 0.000 0.431 872 D N 0.221 120.576 120.400 -0.076 0.000 2.354 872 D HA -0.128 4.513 4.640 0.003 0.000 0.216 872 D C 0.270 176.553 176.300 -0.028 0.000 0.970 872 D CA 0.922 54.896 54.000 -0.043 0.000 0.905 872 D CB -0.139 40.641 40.800 -0.033 0.000 0.903 872 D HN 0.341 nan 8.370 nan 0.000 0.508 873 N N 0.373 119.050 118.700 -0.039 0.000 2.338 873 N HA 0.050 4.792 4.740 0.003 0.000 0.251 873 N C -0.160 175.354 175.510 0.007 0.000 1.199 873 N CA -0.123 52.930 53.050 0.005 0.000 0.879 873 N CB 0.834 39.358 38.487 0.062 0.000 1.159 873 N HN 0.085 nan 8.380 nan 0.000 0.514 874 K N 0.300 120.692 120.400 -0.013 0.000 2.960 874 K HA -0.188 4.134 4.320 0.003 0.000 0.259 874 K C -0.288 176.312 176.600 0.001 0.000 1.025 874 K CA 1.024 57.307 56.287 -0.007 0.000 0.756 874 K CB -0.544 31.957 32.500 0.003 0.000 1.221 874 K HN 0.196 nan 8.250 nan 0.000 0.483 875 K N -0.497 119.898 120.400 -0.007 0.000 2.123 875 K HA 0.250 4.572 4.320 0.003 0.000 0.248 875 K C 1.066 177.662 176.600 -0.006 0.000 0.969 875 K CA -0.369 55.931 56.287 0.021 0.000 0.882 875 K CB 1.616 34.174 32.500 0.095 0.000 1.080 875 K HN -0.131 nan 8.250 nan 0.000 0.441 876 T N 0.365 114.932 114.554 0.022 0.000 2.999 876 T HA 0.081 4.433 4.350 0.003 0.000 0.247 876 T C 0.404 175.122 174.700 0.030 0.000 1.012 876 T CA 0.296 62.403 62.100 0.012 0.000 1.048 876 T CB 0.359 69.234 68.868 0.013 0.000 1.020 876 T HN 0.293 nan 8.240 nan 0.000 0.478 877 R N 1.673 122.212 120.500 0.065 0.000 2.255 877 R HA 0.477 4.819 4.340 0.003 0.000 0.326 877 R C -0.655 175.747 176.300 0.171 0.000 0.986 877 R CA -0.392 55.757 56.100 0.082 0.000 0.847 877 R CB 0.459 30.796 30.300 0.061 0.000 1.111 877 R HN 0.270 nan 8.270 nan 0.000 0.452 878 I N 6.314 126.986 120.570 0.171 0.000 2.754 878 I HA 0.082 4.254 4.170 0.003 0.000 0.285 878 I C 0.712 176.949 176.117 0.199 0.000 1.166 878 I CA 0.257 61.771 61.300 0.356 0.000 1.417 878 I CB 0.604 38.720 38.000 0.193 0.000 1.382 878 I HN 0.584 nan 8.210 nan 0.000 0.588 879 I N 2.813 123.403 120.570 0.034 0.000 3.239 879 I HA 0.471 4.643 4.170 0.003 0.000 0.314 879 I C -2.438 173.561 176.117 -0.196 0.000 1.126 879 I CA -2.253 58.930 61.300 -0.195 0.000 0.973 879 I CB 1.486 39.276 38.000 -0.351 0.000 1.252 879 I HN 0.201 nan 8.210 nan 0.000 0.463 880 P HA -0.147 nan 4.420 nan 0.000 0.216 880 P C 1.412 178.657 177.300 -0.092 0.000 1.150 880 P CA 1.358 64.410 63.100 -0.081 0.000 0.837 880 P CB -0.012 31.651 31.700 -0.061 0.000 0.786 881 R N -0.342 120.055 120.500 -0.172 0.000 2.117 881 R HA -0.197 4.144 4.340 0.003 0.000 0.243 881 R C 2.061 178.351 176.300 -0.017 0.000 1.143 881 R CA 1.927 57.956 56.100 -0.117 0.000 0.968 881 R CB -1.543 28.661 30.300 -0.159 0.000 0.863 881 R HN 0.387 nan 8.270 nan 0.000 0.444 882 H N -0.768 118.302 119.070 -0.001 0.000 2.389 882 H HA -0.017 4.540 4.556 0.003 0.000 0.299 882 H C 1.952 177.278 175.328 -0.003 0.000 1.081 882 H CA 1.280 57.327 56.048 -0.001 0.000 1.345 882 H CB 0.013 29.774 29.762 -0.000 0.000 1.393 882 H HN 0.122 nan 8.280 nan 0.000 0.520 883 L N 0.389 121.678 121.223 0.109 0.000 2.027 883 L HA -0.205 4.136 4.340 0.003 0.000 0.206 883 L C 2.712 179.603 176.870 0.035 0.000 1.074 883 L CA 1.202 56.075 54.840 0.055 0.000 0.745 883 L CB -0.349 41.727 42.059 0.030 0.000 0.898 883 L HN 0.259 nan 8.230 nan 0.000 0.433 884 Q N 0.726 120.540 119.800 0.024 0.000 2.050 884 Q HA -0.195 4.146 4.340 0.003 0.000 0.202 884 Q C 2.168 178.183 176.000 0.024 0.000 0.980 884 Q CA 1.807 57.619 55.803 0.015 0.000 0.840 884 Q CB -0.401 28.340 28.738 0.005 0.000 0.898 884 Q HN 0.411 nan 8.270 nan 0.000 0.424 885 L N -0.054 121.193 121.223 0.040 0.000 1.989 885 L HA -0.228 4.114 4.340 0.003 0.000 0.211 885 L C 2.494 179.382 176.870 0.030 0.000 1.071 885 L CA 1.286 56.150 54.840 0.041 0.000 0.749 885 L CB -0.944 41.156 42.059 0.068 0.000 0.890 885 L HN 0.385 nan 8.230 nan 0.000 0.431 886 A N -0.344 122.497 122.820 0.036 0.000 1.884 886 A HA -0.210 4.112 4.320 0.003 0.000 0.219 886 A C 2.320 179.908 177.584 0.008 0.000 1.197 886 A CA 2.397 54.445 52.037 0.018 0.000 0.637 886 A CB -1.011 18.000 19.000 0.020 0.000 0.827 886 A HN 0.221 nan 8.150 nan 0.000 0.450 887 V N -0.577 119.342 119.914 0.008 0.000 2.270 887 V HA -0.185 3.936 4.120 0.003 0.000 0.245 887 V C 2.561 178.656 176.094 0.002 0.000 1.043 887 V CA 2.243 64.544 62.300 0.001 0.000 1.014 887 V CB -0.768 31.056 31.823 0.001 0.000 0.645 887 V HN 0.457 nan 8.190 nan 0.000 0.447 888 R N 0.772 121.276 120.500 0.006 0.000 2.280 888 R HA 0.021 4.362 4.340 0.003 0.000 0.207 888 R C 1.763 178.066 176.300 0.005 0.000 1.043 888 R CA 0.534 56.637 56.100 0.005 0.000 1.006 888 R CB -0.562 29.742 30.300 0.006 0.000 0.885 888 R HN 0.465 nan 8.270 nan 0.000 0.467 889 N N 0.060 118.763 118.700 0.006 0.000 2.373 889 N HA -0.054 4.688 4.740 0.003 0.000 0.181 889 N C -0.562 174.950 175.510 0.003 0.000 1.082 889 N CA 0.355 53.408 53.050 0.006 0.000 0.885 889 N CB 0.307 38.799 38.487 0.007 0.000 0.977 889 N HN 0.212 nan 8.380 nan 0.000 0.462 890 D N 0.273 120.674 120.400 0.001 0.000 2.233 890 D HA 0.077 4.719 4.640 0.003 0.000 0.240 890 D C 1.052 177.353 176.300 0.001 0.000 1.074 890 D CA -0.373 53.627 54.000 -0.000 0.000 0.838 890 D CB 1.776 42.573 40.800 -0.005 0.000 1.124 890 D HN -0.043 nan 8.370 nan 0.000 0.475 891 E N 2.524 122.726 120.200 0.003 0.000 2.033 891 E HA -0.260 4.092 4.350 0.003 0.000 0.199 891 E C 1.062 177.664 176.600 0.004 0.000 1.011 891 E CA 1.503 57.905 56.400 0.004 0.000 0.815 891 E CB 0.237 29.941 29.700 0.006 0.000 0.755 891 E HN 0.646 nan 8.360 nan 0.000 0.451 892 E N 0.349 120.552 120.200 0.005 0.000 2.047 892 E HA -0.179 4.173 4.350 0.003 0.000 0.191 892 E C 2.454 179.053 176.600 -0.002 0.000 0.987 892 E CA 0.808 57.211 56.400 0.005 0.000 0.799 892 E CB -0.177 29.529 29.700 0.011 0.000 0.752 892 E HN 0.340 nan 8.360 nan 0.000 0.449 893 L N 1.329 122.546 121.223 -0.009 0.000 2.083 893 L HA -0.215 4.127 4.340 0.003 0.000 0.209 893 L C 2.451 179.316 176.870 -0.008 0.000 1.083 893 L CA 1.240 56.070 54.840 -0.016 0.000 0.752 893 L CB -0.367 41.677 42.059 -0.024 0.000 0.899 893 L HN 0.173 nan 8.230 nan 0.000 0.433 894 N N 0.208 118.905 118.700 -0.004 0.000 2.166 894 N HA -0.250 4.491 4.740 0.003 0.000 0.186 894 N C 1.797 177.307 175.510 0.001 0.000 1.019 894 N CA 1.286 54.335 53.050 -0.001 0.000 0.856 894 N CB 0.048 38.536 38.487 0.001 0.000 0.993 894 N HN 0.004 nan 8.380 nan 0.000 0.426 895 K N 0.470 120.871 120.400 0.002 0.000 2.025 895 K HA -0.040 4.282 4.320 0.003 0.000 0.207 895 K C 1.822 178.424 176.600 0.003 0.000 1.049 895 K CA 0.922 57.212 56.287 0.003 0.000 0.933 895 K CB -0.886 31.617 32.500 0.005 0.000 0.714 895 K HN 0.263 nan 8.250 nan 0.000 0.438 896 L N 0.376 121.599 121.223 0.001 0.000 2.187 896 L HA 0.023 4.365 4.340 0.003 0.000 0.213 896 L C 0.935 177.805 176.870 0.001 0.000 1.100 896 L CA 1.718 56.559 54.840 0.001 0.000 0.765 896 L CB -0.050 42.006 42.059 -0.004 0.000 0.904 896 L HN 0.255 nan 8.230 nan 0.000 0.437 897 L N -1.019 120.204 121.223 -0.000 0.000 3.218 897 L HA 0.319 4.661 4.340 0.003 0.000 0.279 897 L C 1.806 178.678 176.870 0.003 0.000 1.287 897 L CA 0.206 55.047 54.840 0.001 0.000 1.024 897 L CB -0.126 41.932 42.059 -0.001 0.000 1.409 897 L HN 0.181 nan 8.230 nan 0.000 0.580 898 G N 0.271 109.073 108.800 0.003 0.000 2.448 898 G HA2 -0.184 3.778 3.960 0.003 0.000 0.219 898 G HA3 -0.184 3.778 3.960 0.003 0.000 0.219 898 G C 1.363 176.265 174.900 0.004 0.000 1.127 898 G CA 0.325 45.427 45.100 0.004 0.000 0.766 898 G HN 0.343 nan 8.290 nan 0.000 0.552 899 R N -0.417 120.085 120.500 0.005 0.000 2.696 899 R HA 0.364 4.705 4.340 0.003 0.000 0.355 899 R C -0.993 175.310 176.300 0.005 0.000 1.138 899 R CA -0.210 55.893 56.100 0.005 0.000 1.059 899 R CB 1.204 31.508 30.300 0.006 0.000 1.380 899 R HN 0.137 nan 8.270 nan 0.000 0.578 900 V N 0.294 120.211 119.914 0.005 0.000 2.628 900 V HA 0.370 4.492 4.120 0.003 0.000 0.306 900 V C 0.112 176.209 176.094 0.004 0.000 1.045 900 V CA -0.628 61.675 62.300 0.005 0.000 0.905 900 V CB 2.252 34.078 31.823 0.005 0.000 0.997 900 V HN 0.070 nan 8.190 nan 0.000 0.436 901 T N 5.378 119.934 114.554 0.003 0.000 2.792 901 T HA 0.592 4.944 4.350 0.003 0.000 0.280 901 T C -0.275 174.425 174.700 0.001 0.000 0.990 901 T CA -0.110 61.991 62.100 0.002 0.000 0.960 901 T CB 0.824 69.693 68.868 0.001 0.000 0.939 901 T HN 0.395 nan 8.240 nan 0.000 0.439 902 I N 3.389 123.959 120.570 -0.001 0.000 2.291 902 I HA 0.401 4.573 4.170 0.003 0.000 0.290 902 I C 1.023 177.136 176.117 -0.006 0.000 1.050 902 I CA -0.763 60.535 61.300 -0.002 0.000 1.245 902 I CB 0.784 38.782 38.000 -0.002 0.000 1.405 902 I HN 0.687 nan 8.210 nan 0.000 0.478 903 A N 5.842 128.658 122.820 -0.007 0.000 2.547 903 A HA 0.010 4.332 4.320 0.003 0.000 0.233 903 A C 0.970 178.545 177.584 -0.016 0.000 1.067 903 A CA 0.054 52.085 52.037 -0.009 0.000 0.763 903 A CB 0.086 19.081 19.000 -0.008 0.000 1.007 903 A HN 0.797 nan 8.150 nan 0.000 0.506 904 Q N -0.773 119.016 119.800 -0.018 0.000 2.408 904 Q HA -0.219 4.123 4.340 0.003 0.000 0.290 904 Q C 0.930 176.910 176.000 -0.033 0.000 1.221 904 Q CA 1.317 57.104 55.803 -0.026 0.000 0.895 904 Q CB -1.956 26.764 28.738 -0.031 0.000 1.241 904 Q HN 1.206 nan 8.270 nan 0.000 0.494 905 G N -1.572 107.213 108.800 -0.024 0.000 2.939 905 G HA2 0.404 4.366 3.960 0.003 0.000 0.216 905 G HA3 0.404 4.366 3.960 0.003 0.000 0.216 905 G C 0.864 175.754 174.900 -0.017 0.000 1.125 905 G CA 0.908 45.993 45.100 -0.024 0.000 0.766 905 G HN 0.847 nan 8.290 nan 0.000 0.541 906 G N -0.558 108.233 108.800 -0.014 0.000 2.575 906 G HA2 0.080 4.042 3.960 0.003 0.000 0.267 906 G HA3 0.080 4.042 3.960 0.003 0.000 0.267 906 G C 0.133 175.031 174.900 -0.004 0.000 1.264 906 G CA 0.965 46.060 45.100 -0.009 0.000 0.935 906 G HN 1.565 nan 8.290 nan 0.000 0.568 907 V N -3.067 116.847 119.914 -0.001 0.000 3.160 907 V HA 0.824 4.946 4.120 0.003 0.000 0.310 907 V C 0.490 176.587 176.094 0.005 0.000 1.181 907 V CA -1.284 61.018 62.300 0.002 0.000 1.047 907 V CB 1.779 33.603 31.823 0.002 0.000 1.068 907 V HN 1.084 nan 8.190 nan 0.000 0.441 908 L N 1.925 123.151 121.223 0.006 0.000 2.331 908 L HA 0.442 4.784 4.340 0.003 0.000 0.278 908 L C -2.095 174.779 176.870 0.007 0.000 1.106 908 L CA -1.318 53.527 54.840 0.008 0.000 0.824 908 L CB 1.000 43.064 42.059 0.008 0.000 1.142 908 L HN 0.532 nan 8.230 nan 0.000 0.443 909 P HA 0.072 nan 4.420 nan 0.000 0.263 909 P C -1.045 176.259 177.300 0.006 0.000 1.195 909 P CA 0.313 63.417 63.100 0.007 0.000 0.762 909 P CB 0.385 32.089 31.700 0.008 0.000 0.799 910 N N 3.031 121.733 118.700 0.004 0.000 2.666 910 N HA 0.343 5.085 4.740 0.003 0.000 0.260 910 N C -1.906 173.606 175.510 0.003 0.000 1.077 910 N CA -0.384 52.669 53.050 0.004 0.000 1.026 910 N CB 0.795 39.285 38.487 0.004 0.000 1.653 910 N HN 0.103 nan 8.380 nan 0.000 0.533 911 I N 1.723 122.295 120.570 0.003 0.000 2.608 911 I HA 0.356 4.528 4.170 0.003 0.000 0.295 911 I C -0.315 175.803 176.117 0.002 0.000 1.049 911 I CA -0.999 60.302 61.300 0.003 0.000 1.063 911 I CB 2.092 40.093 38.000 0.002 0.000 1.248 911 I HN 0.342 nan 8.210 nan 0.000 0.424 912 Q N 3.310 123.111 119.800 0.002 0.000 2.304 912 Q HA 0.219 4.561 4.340 0.003 0.000 0.260 912 Q C 0.980 176.981 176.000 0.002 0.000 0.965 912 Q CA 0.021 55.825 55.803 0.002 0.000 0.898 912 Q CB 1.326 30.065 28.738 0.002 0.000 1.196 912 Q HN 0.686 nan 8.270 nan 0.000 0.402 913 S N 1.822 117.523 115.700 0.002 0.000 2.380 913 S HA -0.204 4.267 4.470 0.003 0.000 0.229 913 S C 1.875 176.476 174.600 0.002 0.000 1.050 913 S CA 1.938 60.139 58.200 0.002 0.000 1.100 913 S CB -0.522 62.679 63.200 0.002 0.000 0.984 913 S HN 0.709 nan 8.310 nan 0.000 0.434 914 V N 0.786 120.701 119.914 0.001 0.000 2.764 914 V HA -0.120 4.002 4.120 0.003 0.000 0.261 914 V C 1.492 177.587 176.094 0.001 0.000 1.108 914 V CA 1.692 63.993 62.300 0.001 0.000 1.129 914 V CB -0.994 30.830 31.823 0.001 0.000 0.701 914 V HN 0.522 nan 8.190 nan 0.000 0.495 915 L N -0.660 120.564 121.223 0.001 0.000 2.509 915 L HA 0.316 4.658 4.340 0.003 0.000 0.222 915 L C 1.084 177.955 176.870 0.001 0.000 1.123 915 L CA 0.044 54.885 54.840 0.001 0.000 0.856 915 L CB -0.215 41.845 42.059 0.001 0.000 0.985 915 L HN 0.286 nan 8.230 nan 0.000 0.456 916 L N 1.327 122.551 121.223 0.001 0.000 2.418 916 L HA 0.256 4.597 4.340 0.003 0.000 0.265 916 L C -1.483 175.388 176.870 0.001 0.000 1.143 916 L CA -1.680 53.161 54.840 0.001 0.000 0.809 916 L CB 0.112 42.172 42.059 0.002 0.000 1.124 916 L HN -0.080 nan 8.230 nan 0.000 0.456 917 P HA 0.143 nan 4.420 nan 0.000 0.293 917 P C -0.220 177.081 177.300 0.001 0.000 1.298 917 P CA -0.445 62.656 63.100 0.001 0.000 0.757 917 P CB 0.772 32.472 31.700 0.001 0.000 1.262 918 K N -1.587 118.813 120.400 0.001 0.000 2.147 918 K HA -0.213 4.109 4.320 0.003 0.000 0.260 918 K C 0.433 177.033 176.600 0.001 0.000 1.616 918 K CA 1.777 58.065 56.287 0.001 0.000 0.716 918 K CB -0.813 31.688 32.500 0.001 0.000 0.803 918 K HN 0.891 nan 8.250 nan 0.000 0.884 919 K N -0.623 119.778 120.400 0.001 0.000 2.428 919 K HA 0.490 4.811 4.320 0.003 0.000 0.279 919 K C -0.823 175.778 176.600 0.001 0.000 1.041 919 K CA 0.065 56.352 56.287 0.001 0.000 0.887 919 K CB 1.318 33.818 32.500 0.001 0.000 1.535 919 K HN 0.908 nan 8.250 nan 0.000 0.417 920 T N 0.000 114.555 114.554 0.001 0.000 3.816 920 T HA 0.000 4.352 4.350 0.003 0.000 0.228 920 T CA 0.000 62.100 62.100 0.001 0.000 1.349 920 T CB 0.000 68.868 68.868 0.001 0.000 0.612 920 T HN 0.000 nan 8.240 nan 0.000 0.658