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 3c1c_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPK 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 814 A HA 0.000 nan 4.320 nan 0.000 0.244 814 A C 0.000 177.588 177.584 0.007 0.000 1.274 814 A CA 0.000 52.041 52.037 0.007 0.000 0.836 814 A CB 0.000 19.005 19.000 0.008 0.000 0.831 815 K N 2.851 123.255 120.400 0.007 0.000 2.263 815 K HA 0.379 4.699 4.320 0.000 0.000 0.282 815 K C 0.540 177.146 176.600 0.009 0.000 1.089 815 K CA 0.003 56.294 56.287 0.007 0.000 0.907 815 K CB 0.592 33.095 32.500 0.005 0.000 1.148 815 K HN 0.975 nan 8.250 nan 0.000 0.470 816 T N 0.346 114.907 114.554 0.012 0.000 2.933 816 T HA 0.024 4.374 4.350 0.000 0.000 0.306 816 T C 1.318 176.026 174.700 0.014 0.000 1.045 816 T CA -0.146 61.964 62.100 0.016 0.000 1.143 816 T CB 0.648 69.528 68.868 0.020 0.000 1.003 816 T HN 0.491 nan 8.240 nan 0.000 0.540 817 R N 2.167 122.675 120.500 0.013 0.000 2.170 817 R HA -0.118 4.222 4.340 0.000 0.000 0.242 817 R C 2.728 179.036 176.300 0.014 0.000 1.145 817 R CA 1.535 57.639 56.100 0.007 0.000 0.984 817 R CB -0.639 29.660 30.300 -0.002 0.000 0.869 817 R HN 0.734 nan 8.270 nan 0.000 0.455 818 S N 0.823 116.539 115.700 0.027 0.000 2.356 818 S HA -0.170 4.301 4.470 0.000 0.000 0.223 818 S C 2.200 176.815 174.600 0.025 0.000 1.032 818 S CA 1.761 59.983 58.200 0.037 0.000 1.005 818 S CB -0.255 62.977 63.200 0.053 0.000 0.867 818 S HN 0.535 nan 8.310 nan 0.000 0.449 819 S N 2.234 117.946 115.700 0.020 0.000 2.383 819 S HA -0.034 4.437 4.470 0.000 0.000 0.227 819 S C 1.810 176.414 174.600 0.006 0.000 1.026 819 S CA 0.558 58.766 58.200 0.013 0.000 0.981 819 S CB -0.406 62.802 63.200 0.013 0.000 0.818 819 S HN 0.384 nan 8.310 nan 0.000 0.472 820 R N 1.399 121.901 120.500 0.004 0.000 2.105 820 R HA 0.050 4.390 4.340 0.000 0.000 0.239 820 R C 2.469 178.766 176.300 -0.005 0.000 1.135 820 R CA 1.370 57.469 56.100 -0.001 0.000 0.967 820 R CB -0.605 29.694 30.300 -0.002 0.000 0.861 820 R HN 0.614 nan 8.270 nan 0.000 0.442 821 A N -0.126 122.692 122.820 -0.003 0.000 2.178 821 A HA 0.217 4.537 4.320 0.000 0.000 0.211 821 A C 1.269 178.843 177.584 -0.016 0.000 1.157 821 A CA 0.692 52.723 52.037 -0.010 0.000 0.780 821 A CB 0.146 19.143 19.000 -0.004 0.000 0.828 821 A HN 0.418 nan 8.150 nan 0.000 0.476 822 G N -0.815 107.980 108.800 -0.007 0.000 2.248 822 G HA2 -0.171 3.789 3.960 0.000 0.000 0.263 822 G HA3 -0.171 3.789 3.960 0.000 0.000 0.263 822 G C -0.224 174.670 174.900 -0.010 0.000 1.082 822 G CA 0.492 45.586 45.100 -0.011 0.000 0.863 822 G HN 0.506 nan 8.290 nan 0.000 0.495 823 L N -1.485 119.744 121.223 0.010 0.000 2.309 823 L HA 0.595 4.936 4.340 0.000 0.000 0.261 823 L C 1.141 178.051 176.870 0.066 0.000 1.021 823 L CA -1.328 53.526 54.840 0.023 0.000 0.823 823 L CB 1.474 43.552 42.059 0.032 0.000 1.366 823 L HN -0.037 nan 8.230 nan 0.000 0.423 824 Q N 0.241 120.104 119.800 0.106 0.000 2.226 824 Q HA 0.221 4.561 4.340 0.000 0.000 0.199 824 Q C -0.015 176.158 176.000 0.289 0.000 0.945 824 Q CA 0.659 56.565 55.803 0.172 0.000 0.861 824 Q CB 0.166 29.019 28.738 0.191 0.000 0.953 824 Q HN 0.320 nan 8.270 nan 0.000 0.490 825 F N 3.721 123.680 119.950 0.014 0.000 2.572 825 F HA 0.083 4.610 4.527 0.000 0.000 0.370 825 F C -1.589 174.223 175.800 0.019 0.000 1.103 825 F CA -2.518 55.492 58.000 0.018 0.000 1.286 825 F CB -0.148 38.865 39.000 0.021 0.000 1.105 825 F HN -0.032 nan 8.300 nan 0.000 0.583 826 P HA 0.039 nan 4.420 nan 0.000 0.270 826 P C 0.529 177.886 177.300 0.095 0.000 1.242 826 P CA 0.140 63.282 63.100 0.070 0.000 0.768 826 P CB 1.075 32.782 31.700 0.012 0.000 0.820 827 V N 4.098 124.066 119.914 0.090 0.000 2.548 827 V HA -0.096 4.024 4.120 0.000 0.000 0.249 827 V C 2.680 178.831 176.094 0.096 0.000 1.055 827 V CA 2.415 64.768 62.300 0.089 0.000 1.065 827 V CB -1.316 30.542 31.823 0.058 0.000 0.681 827 V HN 0.658 nan 8.190 nan 0.000 0.462 828 G N 0.223 109.071 108.800 0.079 0.000 2.402 828 G HA2 -0.288 3.672 3.960 0.000 0.000 0.216 828 G HA3 -0.288 3.672 3.960 0.000 0.000 0.216 828 G C 1.648 176.606 174.900 0.096 0.000 1.162 828 G CA 0.962 46.117 45.100 0.092 0.000 0.777 828 G HN 0.412 nan 8.290 nan 0.000 0.539 829 R N 0.378 120.917 120.500 0.065 0.000 2.082 829 R HA -0.075 4.265 4.340 0.000 0.000 0.234 829 R C 2.696 179.037 176.300 0.069 0.000 1.136 829 R CA 1.922 58.050 56.100 0.047 0.000 0.935 829 R CB -1.047 29.262 30.300 0.015 0.000 0.842 829 R HN 0.191 nan 8.270 nan 0.000 0.430 830 V N 0.386 120.352 119.914 0.088 0.000 2.324 830 V HA -0.287 3.833 4.120 0.000 0.000 0.250 830 V C 2.309 178.487 176.094 0.140 0.000 1.060 830 V CA 2.408 64.772 62.300 0.107 0.000 1.042 830 V CB -0.936 30.963 31.823 0.126 0.000 0.650 830 V HN 0.519 nan 8.190 nan 0.000 0.450 831 H N 0.335 119.435 119.070 0.050 0.000 2.389 831 H HA -0.104 4.452 4.556 0.000 0.000 0.299 831 H C 2.447 177.806 175.328 0.052 0.000 1.081 831 H CA 2.122 58.199 56.048 0.049 0.000 1.345 831 H CB -0.154 29.633 29.762 0.043 0.000 1.393 831 H HN 0.251 nan 8.280 nan 0.000 0.520 832 R N -0.120 120.402 120.500 0.037 0.000 2.070 832 R HA -0.105 4.235 4.340 0.000 0.000 0.233 832 R C 2.364 178.653 176.300 -0.018 0.000 1.137 832 R CA 1.693 57.777 56.100 -0.028 0.000 0.945 832 R CB -0.320 29.991 30.300 0.019 0.000 0.845 832 R HN 0.364 nan 8.270 nan 0.000 0.430 833 L N 0.746 121.987 121.223 0.030 0.000 2.083 833 L HA -0.210 4.130 4.340 0.000 0.000 0.209 833 L C 2.507 179.443 176.870 0.111 0.000 1.083 833 L CA 1.040 55.917 54.840 0.063 0.000 0.752 833 L CB -0.419 41.686 42.059 0.076 0.000 0.899 833 L HN 0.294 nan 8.230 nan 0.000 0.433 834 L N -0.575 120.702 121.223 0.089 0.000 2.081 834 L HA -0.272 4.068 4.340 0.000 0.000 0.212 834 L C 2.850 179.806 176.870 0.143 0.000 1.080 834 L CA 1.406 56.333 54.840 0.145 0.000 0.754 834 L CB -0.372 41.720 42.059 0.055 0.000 0.893 834 L HN 0.307 nan 8.230 nan 0.000 0.433 835 R N 0.774 121.268 120.500 -0.010 0.000 2.072 835 R HA -0.100 4.240 4.340 0.000 0.000 0.221 835 R C 1.107 177.393 176.300 -0.022 0.000 1.166 835 R CA 0.965 57.042 56.100 -0.039 0.000 0.917 835 R CB -0.446 29.791 30.300 -0.105 0.000 0.815 835 R HN 0.250 nan 8.270 nan 0.000 0.444 836 K N 1.008 121.392 120.400 -0.026 0.000 2.597 836 K HA 0.047 4.368 4.320 0.000 0.000 0.228 836 K C 0.201 176.770 176.600 -0.053 0.000 1.138 836 K CA 0.815 57.080 56.287 -0.035 0.000 1.185 836 K CB -0.307 32.179 32.500 -0.023 0.000 1.195 836 K HN 0.508 nan 8.250 nan 0.000 0.237 837 G N 1.614 110.341 108.800 -0.121 0.000 4.806 837 G HA2 -0.091 3.869 3.960 0.000 0.000 0.222 837 G HA3 -0.091 3.869 3.960 0.000 0.000 0.222 837 G C -1.176 173.368 174.900 -0.593 0.000 0.789 837 G CA -1.078 43.844 45.100 -0.296 0.000 1.154 837 G HN 0.454 nan 8.290 nan 0.000 0.693 838 N N 0.331 118.856 118.700 -0.292 0.000 1.545 838 N HA -0.197 4.544 4.740 0.000 0.000 0.377 838 N C 0.281 175.592 175.510 -0.332 0.000 1.173 838 N CA 1.116 54.037 53.050 -0.215 0.000 0.786 838 N CB -0.102 38.303 38.487 -0.135 0.000 0.999 838 N HN 0.571 nan 8.380 nan 0.000 0.543 839 Y N 0.087 120.381 120.300 -0.010 0.000 2.483 839 Y HA 0.515 5.065 4.550 0.000 0.000 0.258 839 Y C 1.079 176.977 175.900 -0.004 0.000 1.083 839 Y CA 0.317 58.415 58.100 -0.005 0.000 1.283 839 Y CB 0.769 39.229 38.460 -0.001 0.000 1.178 839 Y HN 0.666 nan 8.280 nan 0.000 0.515 840 A N -0.675 122.224 122.820 0.131 0.000 2.586 840 A HA 0.409 4.729 4.320 0.000 0.000 0.290 840 A C 0.176 177.786 177.584 0.044 0.000 1.086 840 A CA -0.616 51.465 52.037 0.074 0.000 0.665 840 A CB 0.759 19.804 19.000 0.076 0.000 1.279 840 A HN -0.066 nan 8.150 nan 0.000 0.423 841 E N 0.369 120.586 120.200 0.029 0.000 2.023 841 E HA -0.129 4.222 4.350 0.000 0.000 0.196 841 E C 0.386 176.999 176.600 0.022 0.000 1.003 841 E CA 1.370 57.781 56.400 0.018 0.000 0.809 841 E CB -0.075 29.634 29.700 0.015 0.000 0.755 841 E HN 0.586 nan 8.360 nan 0.000 0.449 842 R N -0.568 119.951 120.500 0.032 0.000 2.856 842 R HA 0.599 4.939 4.340 0.000 0.000 0.258 842 R C -0.762 175.573 176.300 0.058 0.000 1.066 842 R CA -0.684 55.440 56.100 0.040 0.000 1.045 842 R CB 1.942 32.266 30.300 0.039 0.000 1.178 842 R HN -0.192 nan 8.270 nan 0.000 0.499 843 V N 1.099 121.065 119.914 0.088 0.000 2.509 843 V HA 0.337 4.457 4.120 0.000 0.000 0.289 843 V C 0.221 176.435 176.094 0.200 0.000 1.026 843 V CA -1.007 61.378 62.300 0.141 0.000 0.872 843 V CB 1.616 33.532 31.823 0.154 0.000 1.017 843 V HN 0.969 nan 8.190 nan 0.000 0.436 844 G N 2.886 111.752 108.800 0.110 0.000 2.414 844 G HA2 0.347 4.307 3.960 0.000 0.000 0.236 844 G HA3 0.347 4.307 3.960 0.000 0.000 0.236 844 G C 1.137 176.057 174.900 0.032 0.000 1.293 844 G CA 0.274 45.413 45.100 0.065 0.000 0.869 844 G HN 1.141 nan 8.290 nan 0.000 0.556 845 A N 1.714 124.511 122.820 -0.040 0.000 2.131 845 A HA 0.051 4.371 4.320 0.000 0.000 0.220 845 A C 2.466 179.987 177.584 -0.105 0.000 1.158 845 A CA 2.091 54.031 52.037 -0.162 0.000 0.665 845 A CB -0.360 18.565 19.000 -0.125 0.000 0.795 845 A HN 0.974 nan 8.150 nan 0.000 0.460 846 G N -0.794 107.991 108.800 -0.026 0.000 2.426 846 G HA2 0.150 4.110 3.960 0.000 0.000 0.214 846 G HA3 0.150 4.110 3.960 0.000 0.000 0.214 846 G C 1.712 176.645 174.900 0.055 0.000 1.156 846 G CA 1.007 46.118 45.100 0.019 0.000 0.802 846 G HN 0.712 nan 8.290 nan 0.000 0.534 847 A N 2.217 125.064 122.820 0.044 0.000 1.894 847 A HA -0.149 4.171 4.320 0.000 0.000 0.220 847 A C 1.093 178.740 177.584 0.105 0.000 1.237 847 A CA 2.567 54.642 52.037 0.063 0.000 0.660 847 A CB -1.514 17.531 19.000 0.076 0.000 0.835 847 A HN 0.437 nan 8.150 nan 0.000 0.461 848 P HA -0.086 nan 4.420 nan 0.000 0.216 848 P C 1.689 179.054 177.300 0.108 0.000 1.153 848 P CA 1.693 64.872 63.100 0.131 0.000 0.848 848 P CB -0.336 31.463 31.700 0.166 0.000 0.787 849 V N -0.055 119.902 119.914 0.073 0.000 2.220 849 V HA -0.287 3.833 4.120 0.000 0.000 0.250 849 V C 2.683 178.835 176.094 0.097 0.000 1.056 849 V CA 2.260 64.598 62.300 0.064 0.000 1.016 849 V CB -1.700 30.146 31.823 0.039 0.000 0.639 849 V HN -0.007 nan 8.190 nan 0.000 0.446 850 Y N -0.564 119.739 120.300 0.004 0.000 2.207 850 Y HA -0.278 4.272 4.550 0.000 0.000 0.287 850 Y C 2.273 178.181 175.900 0.012 0.000 1.156 850 Y CA 1.859 59.960 58.100 0.002 0.000 1.182 850 Y CB 0.019 38.478 38.460 -0.002 0.000 0.979 850 Y HN 0.231 nan 8.280 nan 0.000 0.521 851 L N -0.041 121.337 121.223 0.258 0.000 2.044 851 L HA -0.031 4.310 4.340 0.000 0.000 0.205 851 L C 2.486 179.438 176.870 0.137 0.000 1.075 851 L CA 1.985 56.936 54.840 0.185 0.000 0.747 851 L CB -1.196 40.934 42.059 0.119 0.000 0.903 851 L HN 0.171 nan 8.230 nan 0.000 0.435 852 A N -0.474 122.427 122.820 0.135 0.000 1.978 852 A HA -0.141 4.179 4.320 0.000 0.000 0.220 852 A C 2.414 180.025 177.584 0.045 0.000 1.170 852 A CA 1.793 53.931 52.037 0.167 0.000 0.636 852 A CB -1.094 18.016 19.000 0.184 0.000 0.810 852 A HN 0.580 nan 8.150 nan 0.000 0.448 853 A N -0.446 122.373 122.820 -0.002 0.000 1.845 853 A HA -0.042 4.279 4.320 0.000 0.000 0.215 853 A C 2.227 179.763 177.584 -0.079 0.000 1.195 853 A CA 1.901 53.882 52.037 -0.093 0.000 0.616 853 A CB -1.125 17.771 19.000 -0.174 0.000 0.832 853 A HN 0.439 nan 8.150 nan 0.000 0.443 854 V N 0.289 120.197 119.914 -0.009 0.000 2.332 854 V HA -0.289 3.831 4.120 0.000 0.000 0.248 854 V C 2.601 178.711 176.094 0.027 0.000 1.055 854 V CA 2.030 64.375 62.300 0.075 0.000 1.038 854 V CB -0.912 30.996 31.823 0.142 0.000 0.651 854 V HN 0.551 nan 8.190 nan 0.000 0.450 855 L N -0.232 120.995 121.223 0.006 0.000 1.970 855 L HA -0.268 4.072 4.340 0.000 0.000 0.212 855 L C 2.653 179.338 176.870 -0.308 0.000 1.071 855 L CA 2.354 57.194 54.840 -0.001 0.000 0.751 855 L CB -0.689 41.507 42.059 0.230 0.000 0.889 855 L HN 0.410 nan 8.230 nan 0.000 0.432 856 E N -0.633 119.115 120.200 -0.753 0.000 2.097 856 E HA -0.310 4.040 4.350 0.000 0.000 0.196 856 E C 2.200 178.547 176.600 -0.423 0.000 1.000 856 E CA 1.703 57.413 56.400 -1.151 0.000 0.804 856 E CB -0.218 28.928 29.700 -0.922 0.000 0.740 856 E HN 0.434 nan 8.360 nan 0.000 0.454 857 Y N 1.269 121.380 120.300 -0.315 0.000 2.097 857 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 857 Y C 1.923 177.743 175.900 -0.134 0.000 1.152 857 Y CA 1.740 59.727 58.100 -0.187 0.000 1.136 857 Y CB -0.716 37.659 38.460 -0.141 0.000 0.975 857 Y HN 0.039 nan 8.280 nan 0.000 0.498 858 L N -0.064 120.877 121.223 -0.469 0.000 2.042 858 L HA -0.255 4.085 4.340 0.000 0.000 0.210 858 L C 2.749 179.447 176.870 -0.288 0.000 1.076 858 L CA 2.257 56.801 54.840 -0.493 0.000 0.749 858 L CB -1.124 40.788 42.059 -0.244 0.000 0.893 858 L HN 0.453 nan 8.230 nan 0.000 0.432 859 T N -1.838 112.612 114.554 -0.173 0.000 2.821 859 T HA -0.100 4.250 4.350 0.000 0.000 0.267 859 T C 1.900 176.558 174.700 -0.070 0.000 1.046 859 T CA 1.033 63.097 62.100 -0.059 0.000 1.139 859 T CB -0.110 68.815 68.868 0.096 0.000 0.871 859 T HN 0.317 nan 8.240 nan 0.000 0.454 860 A N 1.524 124.279 122.820 -0.109 0.000 1.877 860 A HA -0.052 4.268 4.320 0.000 0.000 0.216 860 A C 2.269 179.815 177.584 -0.064 0.000 1.186 860 A CA 2.147 54.151 52.037 -0.056 0.000 0.620 860 A CB -1.077 17.905 19.000 -0.029 0.000 0.822 860 A HN 0.631 nan 8.150 nan 0.000 0.443 861 E N 0.205 120.319 120.200 -0.143 0.000 2.070 861 E HA -0.209 4.141 4.350 0.000 0.000 0.197 861 E C 1.726 178.270 176.600 -0.093 0.000 1.004 861 E CA 1.785 58.097 56.400 -0.147 0.000 0.805 861 E CB -0.380 29.110 29.700 -0.350 0.000 0.744 861 E HN 0.631 nan 8.360 nan 0.000 0.451 862 I N -0.577 119.936 120.570 -0.095 0.000 2.333 862 I HA -0.155 4.015 4.170 0.000 0.000 0.246 862 I C 2.059 178.163 176.117 -0.021 0.000 1.106 862 I CA 0.708 61.977 61.300 -0.050 0.000 1.411 862 I CB -0.012 37.963 38.000 -0.042 0.000 1.082 862 I HN 0.174 nan 8.210 nan 0.000 0.420 863 L N 0.792 122.007 121.223 -0.013 0.000 2.127 863 L HA -0.244 4.096 4.340 0.000 0.000 0.211 863 L C 2.459 179.327 176.870 -0.004 0.000 1.089 863 L CA 1.459 56.302 54.840 0.004 0.000 0.757 863 L CB -0.600 41.469 42.059 0.017 0.000 0.899 863 L HN 0.377 nan 8.230 nan 0.000 0.434 864 E N 0.937 121.130 120.200 -0.011 0.000 2.001 864 E HA -0.223 4.127 4.350 0.000 0.000 0.195 864 E C 2.175 178.765 176.600 -0.016 0.000 1.002 864 E CA 1.546 57.940 56.400 -0.011 0.000 0.819 864 E CB -0.445 29.251 29.700 -0.008 0.000 0.769 864 E HN 0.317 nan 8.360 nan 0.000 0.454 865 L N 0.081 121.293 121.223 -0.017 0.000 2.089 865 L HA -0.275 4.065 4.340 0.000 0.000 0.213 865 L C 2.537 179.396 176.870 -0.018 0.000 1.079 865 L CA 1.426 56.256 54.840 -0.016 0.000 0.758 865 L CB -0.689 41.362 42.059 -0.014 0.000 0.891 865 L HN 0.284 nan 8.230 nan 0.000 0.433 866 A N 0.164 122.978 122.820 -0.010 0.000 1.854 866 A HA -0.044 4.276 4.320 0.000 0.000 0.214 866 A C 2.454 180.003 177.584 -0.057 0.000 1.192 866 A CA 1.381 53.417 52.037 -0.001 0.000 0.611 866 A CB -1.314 17.708 19.000 0.037 0.000 0.832 866 A HN 0.408 nan 8.150 nan 0.000 0.442 867 G N 0.424 109.200 108.800 -0.040 0.000 2.556 867 G HA2 -0.377 3.584 3.960 0.000 0.000 0.220 867 G HA3 -0.377 3.584 3.960 0.000 0.000 0.220 867 G C 1.469 176.310 174.900 -0.100 0.000 1.156 867 G CA 1.341 46.405 45.100 -0.060 0.000 0.766 867 G HN 0.532 nan 8.290 nan 0.000 0.583 868 N N 1.197 119.852 118.700 -0.076 0.000 2.084 868 N HA -0.096 4.644 4.740 0.000 0.000 0.190 868 N C 2.640 178.080 175.510 -0.117 0.000 1.030 868 N CA 1.329 54.333 53.050 -0.077 0.000 0.849 868 N CB -0.650 37.810 38.487 -0.046 0.000 1.012 868 N HN 0.327 nan 8.380 nan 0.000 0.423 869 A N 1.480 124.223 122.820 -0.128 0.000 1.884 869 A HA -0.195 4.125 4.320 0.000 0.000 0.219 869 A C 2.437 179.814 177.584 -0.346 0.000 1.197 869 A CA 2.636 54.580 52.037 -0.155 0.000 0.637 869 A CB -1.141 17.810 19.000 -0.082 0.000 0.827 869 A HN 0.362 nan 8.150 nan 0.000 0.450 870 A N -0.723 121.692 122.820 -0.676 0.000 1.883 870 A HA -0.230 4.090 4.320 0.000 0.000 0.217 870 A C 2.260 179.661 177.584 -0.305 0.000 1.186 870 A CA 2.100 53.621 52.037 -0.860 0.000 0.624 870 A CB -0.569 18.053 19.000 -0.630 0.000 0.822 870 A HN 0.602 nan 8.150 nan 0.000 0.444 871 R N -0.206 120.179 120.500 -0.192 0.000 2.083 871 R HA -0.181 4.159 4.340 0.000 0.000 0.237 871 R C 1.544 177.801 176.300 -0.072 0.000 1.137 871 R CA 1.978 58.019 56.100 -0.097 0.000 0.951 871 R CB -0.440 29.818 30.300 -0.070 0.000 0.851 871 R HN 0.546 nan 8.270 nan 0.000 0.434 872 D N 0.227 120.582 120.400 -0.075 0.000 2.221 872 D HA -0.145 4.495 4.640 0.000 0.000 0.204 872 D C 0.493 176.780 176.300 -0.022 0.000 0.982 872 D CA 0.961 54.936 54.000 -0.040 0.000 0.857 872 D CB -0.234 40.547 40.800 -0.033 0.000 0.934 872 D HN 0.338 nan 8.370 nan 0.000 0.475 873 N N 0.859 119.543 118.700 -0.026 0.000 2.327 873 N HA 0.031 4.772 4.740 0.000 0.000 0.231 873 N C -0.019 175.506 175.510 0.024 0.000 1.130 873 N CA -0.032 53.033 53.050 0.024 0.000 0.845 873 N CB 0.665 39.210 38.487 0.097 0.000 1.073 873 N HN 0.174 nan 8.380 nan 0.000 0.496 874 K N -0.342 120.058 120.400 -0.001 0.000 2.971 874 K HA -0.233 4.087 4.320 0.000 0.000 0.265 874 K C 0.017 176.625 176.600 0.014 0.000 1.052 874 K CA 0.938 57.227 56.287 0.003 0.000 0.780 874 K CB -0.727 31.778 32.500 0.009 0.000 1.214 874 K HN 0.120 nan 8.250 nan 0.000 0.478 875 K N 0.183 120.592 120.400 0.016 0.000 2.138 875 K HA 0.217 4.537 4.320 0.000 0.000 0.263 875 K C 0.665 177.274 176.600 0.016 0.000 0.965 875 K CA -0.149 56.168 56.287 0.050 0.000 0.868 875 K CB 1.634 34.230 32.500 0.160 0.000 1.083 875 K HN -0.040 nan 8.250 nan 0.000 0.443 876 T N 2.312 116.886 114.554 0.033 0.000 3.085 876 T HA 0.242 4.592 4.350 0.000 0.000 0.264 876 T C -0.468 174.252 174.700 0.033 0.000 1.019 876 T CA -0.039 62.071 62.100 0.016 0.000 0.910 876 T CB -0.067 68.808 68.868 0.012 0.000 1.059 876 T HN 0.446 nan 8.240 nan 0.000 0.542 877 R N 1.167 121.711 120.500 0.073 0.000 2.513 877 R HA 0.511 4.851 4.340 0.000 0.000 0.301 877 R C -1.005 175.400 176.300 0.176 0.000 0.968 877 R CA -0.681 55.471 56.100 0.087 0.000 0.872 877 R CB 1.025 31.363 30.300 0.064 0.000 1.177 877 R HN 0.269 nan 8.270 nan 0.000 0.444 878 I N 6.627 127.297 120.570 0.166 0.000 2.556 878 I HA 0.105 4.275 4.170 0.000 0.000 0.284 878 I C 0.716 176.933 176.117 0.167 0.000 1.114 878 I CA 0.194 61.678 61.300 0.306 0.000 1.418 878 I CB 0.569 38.668 38.000 0.166 0.000 1.394 878 I HN 0.540 nan 8.210 nan 0.000 0.552 879 I N 4.221 124.816 120.570 0.042 0.000 3.264 879 I HA 0.516 4.686 4.170 0.000 0.000 0.309 879 I C -2.301 173.729 176.117 -0.145 0.000 1.099 879 I CA -2.311 58.900 61.300 -0.149 0.000 0.989 879 I CB 1.285 39.105 38.000 -0.299 0.000 1.250 879 I HN 0.225 nan 8.210 nan 0.000 0.478 880 P HA -0.175 nan 4.420 nan 0.000 0.214 880 P C 1.529 178.788 177.300 -0.069 0.000 1.163 880 P CA 1.758 64.819 63.100 -0.064 0.000 0.889 880 P CB -0.068 31.600 31.700 -0.054 0.000 0.790 881 R N -0.567 119.855 120.500 -0.130 0.000 2.133 881 R HA -0.261 4.079 4.340 0.000 0.000 0.245 881 R C 2.169 178.471 176.300 0.004 0.000 1.137 881 R CA 2.142 58.190 56.100 -0.086 0.000 0.947 881 R CB -1.383 28.840 30.300 -0.129 0.000 0.865 881 R HN 0.336 nan 8.270 nan 0.000 0.437 882 H N -0.232 118.838 119.070 0.000 0.000 2.289 882 H HA -0.168 4.388 4.556 0.000 0.000 0.294 882 H C 2.168 177.495 175.328 -0.002 0.000 1.095 882 H CA 1.652 57.700 56.048 -0.000 0.000 1.256 882 H CB -0.191 29.571 29.762 0.000 0.000 1.359 882 H HN 0.191 nan 8.280 nan 0.000 0.487 883 L N 0.328 121.627 121.223 0.126 0.000 2.083 883 L HA -0.233 4.107 4.340 0.000 0.000 0.209 883 L C 2.754 179.648 176.870 0.041 0.000 1.083 883 L CA 1.263 56.142 54.840 0.064 0.000 0.752 883 L CB -0.343 41.740 42.059 0.040 0.000 0.899 883 L HN 0.307 nan 8.230 nan 0.000 0.433 884 Q N 0.758 120.578 119.800 0.033 0.000 2.020 884 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 884 Q C 2.166 178.183 176.000 0.027 0.000 0.982 884 Q CA 1.786 57.602 55.803 0.021 0.000 0.838 884 Q CB -0.395 28.349 28.738 0.011 0.000 0.899 884 Q HN 0.425 nan 8.270 nan 0.000 0.423 885 L N 0.165 121.413 121.223 0.043 0.000 1.990 885 L HA -0.218 4.122 4.340 0.000 0.000 0.213 885 L C 2.544 179.431 176.870 0.028 0.000 1.072 885 L CA 1.335 56.199 54.840 0.040 0.000 0.755 885 L CB -0.999 41.097 42.059 0.063 0.000 0.889 885 L HN 0.393 nan 8.230 nan 0.000 0.432 886 A N -0.526 122.313 122.820 0.032 0.000 1.986 886 A HA -0.154 4.166 4.320 0.000 0.000 0.220 886 A C 2.281 179.868 177.584 0.007 0.000 1.171 886 A CA 2.079 54.125 52.037 0.015 0.000 0.640 886 A CB -0.745 18.264 19.000 0.015 0.000 0.811 886 A HN 0.262 nan 8.150 nan 0.000 0.451 887 V N -0.524 119.395 119.914 0.009 0.000 2.379 887 V HA -0.092 4.028 4.120 0.000 0.000 0.243 887 V C 2.523 178.619 176.094 0.003 0.000 1.035 887 V CA 1.502 63.803 62.300 0.002 0.000 1.035 887 V CB -0.656 31.168 31.823 0.003 0.000 0.673 887 V HN 0.414 nan 8.190 nan 0.000 0.457 888 R N 0.763 121.267 120.500 0.007 0.000 2.153 888 R HA 0.056 4.396 4.340 0.000 0.000 0.218 888 R C 1.690 177.994 176.300 0.006 0.000 1.072 888 R CA 0.579 56.682 56.100 0.006 0.000 0.990 888 R CB -0.812 29.493 30.300 0.008 0.000 0.889 888 R HN 0.512 nan 8.270 nan 0.000 0.452 889 N N 1.066 119.770 118.700 0.007 0.000 2.467 889 N HA -0.082 4.658 4.740 0.000 0.000 0.184 889 N C -0.424 175.088 175.510 0.003 0.000 1.106 889 N CA 0.439 53.492 53.050 0.005 0.000 0.892 889 N CB 0.135 38.626 38.487 0.006 0.000 0.969 889 N HN 0.175 nan 8.380 nan 0.000 0.454 890 D N 0.560 120.961 120.400 0.001 0.000 2.427 890 D HA 0.072 4.713 4.640 0.000 0.000 0.226 890 D C 1.019 177.319 176.300 0.000 0.000 1.076 890 D CA -0.310 53.690 54.000 -0.000 0.000 0.849 890 D CB 1.214 42.011 40.800 -0.005 0.000 1.052 890 D HN -0.023 nan 8.370 nan 0.000 0.515 891 E N 2.566 122.768 120.200 0.003 0.000 2.136 891 E HA -0.305 4.045 4.350 0.000 0.000 0.202 891 E C 0.983 177.585 176.600 0.003 0.000 1.019 891 E CA 1.476 57.878 56.400 0.004 0.000 0.819 891 E CB 0.318 30.021 29.700 0.005 0.000 0.739 891 E HN 0.633 nan 8.360 nan 0.000 0.458 892 E N -0.482 119.720 120.200 0.003 0.000 2.170 892 E HA -0.060 4.290 4.350 0.000 0.000 0.191 892 E C 2.035 178.633 176.600 -0.003 0.000 0.981 892 E CA 0.350 56.752 56.400 0.004 0.000 0.830 892 E CB 0.172 29.878 29.700 0.009 0.000 0.775 892 E HN 0.288 nan 8.360 nan 0.000 0.470 893 L N 0.646 121.863 121.223 -0.010 0.000 2.446 893 L HA -0.020 4.320 4.340 0.000 0.000 0.219 893 L C 1.963 178.828 176.870 -0.009 0.000 1.116 893 L CA 0.244 55.074 54.840 -0.017 0.000 0.844 893 L CB 0.043 42.087 42.059 -0.026 0.000 0.970 893 L HN 0.082 nan 8.230 nan 0.000 0.457 894 N N 0.391 119.089 118.700 -0.004 0.000 2.354 894 N HA -0.191 4.549 4.740 0.000 0.000 0.179 894 N C 1.768 177.278 175.510 0.001 0.000 1.021 894 N CA 1.067 54.117 53.050 -0.000 0.000 0.887 894 N CB 0.147 38.635 38.487 0.001 0.000 0.974 894 N HN 0.116 nan 8.380 nan 0.000 0.437 895 K N -0.418 119.983 120.400 0.002 0.000 2.243 895 K HA 0.022 4.343 4.320 0.000 0.000 0.201 895 K C 1.582 178.184 176.600 0.003 0.000 1.051 895 K CA 0.395 56.684 56.287 0.003 0.000 0.970 895 K CB -0.014 32.489 32.500 0.005 0.000 0.755 895 K HN 0.160 nan 8.250 nan 0.000 0.465 896 L N 0.847 122.071 121.223 0.001 0.000 2.395 896 L HA 0.070 4.410 4.340 0.000 0.000 0.218 896 L C 0.700 177.570 176.870 0.000 0.000 1.130 896 L CA 1.294 56.134 54.840 0.000 0.000 0.826 896 L CB 0.307 42.362 42.059 -0.006 0.000 0.941 896 L HN 0.122 nan 8.230 nan 0.000 0.451 897 L N -1.407 119.816 121.223 0.000 0.000 3.366 897 L HA 0.366 4.706 4.340 0.000 0.000 0.304 897 L C 1.673 178.545 176.870 0.003 0.000 1.292 897 L CA 0.208 55.049 54.840 0.002 0.000 1.012 897 L CB 0.053 42.112 42.059 -0.000 0.000 1.414 897 L HN 0.084 nan 8.230 nan 0.000 0.603 898 G N 0.340 109.142 108.800 0.003 0.000 2.586 898 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 898 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 898 G C 1.401 176.304 174.900 0.004 0.000 1.128 898 G CA 0.302 45.404 45.100 0.004 0.000 0.774 898 G HN 0.270 nan 8.290 nan 0.000 0.543 899 R N -0.578 119.925 120.500 0.005 0.000 2.531 899 R HA 0.221 4.561 4.340 0.000 0.000 0.316 899 R C -0.312 175.992 176.300 0.006 0.000 0.955 899 R CA -0.108 55.995 56.100 0.005 0.000 1.120 899 R CB 0.744 31.048 30.300 0.007 0.000 1.361 899 R HN 0.206 nan 8.270 nan 0.000 0.534 900 V N 1.818 121.736 119.914 0.005 0.000 2.644 900 V HA 0.298 4.418 4.120 0.000 0.000 0.295 900 V C 0.287 176.383 176.094 0.004 0.000 1.053 900 V CA -0.003 62.300 62.300 0.005 0.000 0.987 900 V CB 1.926 33.753 31.823 0.006 0.000 1.006 900 V HN 0.036 nan 8.190 nan 0.000 0.472 901 T N 5.352 119.908 114.554 0.004 0.000 2.791 901 T HA 0.543 4.893 4.350 0.000 0.000 0.288 901 T C -0.255 174.446 174.700 0.001 0.000 0.999 901 T CA -0.118 61.983 62.100 0.002 0.000 0.952 901 T CB 0.692 69.561 68.868 0.002 0.000 0.938 901 T HN 0.370 nan 8.240 nan 0.000 0.444 902 I N 3.342 123.912 120.570 0.001 0.000 2.322 902 I HA 0.365 4.535 4.170 0.000 0.000 0.292 902 I C 1.022 177.136 176.117 -0.004 0.000 1.060 902 I CA -0.647 60.652 61.300 -0.001 0.000 1.309 902 I CB 0.708 38.708 38.000 0.000 0.000 1.415 902 I HN 0.665 nan 8.210 nan 0.000 0.492 903 A N 6.113 128.930 122.820 -0.005 0.000 2.540 903 A HA 0.086 4.406 4.320 0.000 0.000 0.239 903 A C 0.932 178.508 177.584 -0.014 0.000 1.061 903 A CA 0.081 52.114 52.037 -0.008 0.000 0.758 903 A CB 0.228 19.224 19.000 -0.007 0.000 0.991 903 A HN 0.825 nan 8.150 nan 0.000 0.502 904 Q N -0.003 119.788 119.800 -0.016 0.000 2.460 904 Q HA -0.198 4.142 4.340 0.000 0.000 0.248 904 Q C 1.040 177.023 176.000 -0.030 0.000 0.847 904 Q CA 1.614 57.403 55.803 -0.024 0.000 1.214 904 Q CB -2.118 26.603 28.738 -0.029 0.000 1.523 904 Q HN 1.305 nan 8.270 nan 0.000 0.602 905 G N -0.656 108.132 108.800 -0.021 0.000 2.939 905 G HA2 0.365 4.325 3.960 0.000 0.000 0.210 905 G HA3 0.365 4.325 3.960 0.000 0.000 0.210 905 G C 0.972 175.865 174.900 -0.013 0.000 1.160 905 G CA 0.988 46.077 45.100 -0.019 0.000 0.770 905 G HN 0.879 nan 8.290 nan 0.000 0.543 906 G N -0.761 108.032 108.800 -0.012 0.000 2.575 906 G HA2 0.059 4.020 3.960 0.000 0.000 0.267 906 G HA3 0.059 4.020 3.960 0.000 0.000 0.267 906 G C 0.050 174.949 174.900 -0.002 0.000 1.264 906 G CA 1.070 46.165 45.100 -0.007 0.000 0.935 906 G HN 1.605 nan 8.290 nan 0.000 0.568 907 V N -3.235 116.680 119.914 0.001 0.000 3.114 907 V HA 0.773 4.893 4.120 0.000 0.000 0.308 907 V C 0.427 176.524 176.094 0.006 0.000 1.168 907 V CA -1.196 61.106 62.300 0.003 0.000 1.015 907 V CB 1.752 33.576 31.823 0.002 0.000 1.050 907 V HN 1.119 nan 8.190 nan 0.000 0.433 908 L N 2.684 123.911 121.223 0.007 0.000 2.455 908 L HA 0.350 4.691 4.340 0.000 0.000 0.272 908 L C -2.004 174.870 176.870 0.007 0.000 1.174 908 L CA -1.098 53.747 54.840 0.009 0.000 0.869 908 L CB 0.362 42.426 42.059 0.009 0.000 1.130 908 L HN 0.529 nan 8.230 nan 0.000 0.474 909 P HA 0.005 nan 4.420 nan 0.000 0.261 909 P C -0.796 176.507 177.300 0.006 0.000 1.183 909 P CA 0.395 63.499 63.100 0.007 0.000 0.761 909 P CB 0.324 32.028 31.700 0.008 0.000 0.785 910 N N 3.283 121.986 118.700 0.005 0.000 2.777 910 N HA 0.275 5.015 4.740 0.000 0.000 0.260 910 N C -1.858 173.654 175.510 0.003 0.000 1.113 910 N CA -0.299 52.753 53.050 0.004 0.000 0.996 910 N CB 0.945 39.434 38.487 0.004 0.000 1.584 910 N HN 0.142 nan 8.380 nan 0.000 0.573 911 I N 2.272 122.844 120.570 0.003 0.000 2.498 911 I HA 0.269 4.439 4.170 0.000 0.000 0.290 911 I C 0.249 176.368 176.117 0.002 0.000 1.032 911 I CA -0.830 60.472 61.300 0.003 0.000 1.073 911 I CB 2.022 40.023 38.000 0.003 0.000 1.251 911 I HN 0.263 nan 8.210 nan 0.000 0.426 912 Q N 3.102 122.903 119.800 0.002 0.000 2.395 912 Q HA 0.142 4.482 4.340 0.000 0.000 0.271 912 Q C 1.047 177.048 176.000 0.002 0.000 1.026 912 Q CA 0.129 55.934 55.803 0.002 0.000 0.900 912 Q CB 1.075 29.814 28.738 0.002 0.000 1.266 912 Q HN 0.710 nan 8.270 nan 0.000 0.430 913 S N 1.463 117.164 115.700 0.002 0.000 2.398 913 S HA -0.199 4.271 4.470 0.000 0.000 0.220 913 S C 1.958 176.559 174.600 0.002 0.000 1.038 913 S CA 1.927 60.128 58.200 0.002 0.000 1.080 913 S CB -0.791 62.410 63.200 0.002 0.000 1.039 913 S HN 0.702 nan 8.310 nan 0.000 0.419 914 V N 1.580 121.495 119.914 0.002 0.000 2.418 914 V HA -0.234 3.886 4.120 0.000 0.000 0.258 914 V C 1.758 177.853 176.094 0.001 0.000 1.088 914 V CA 1.987 64.287 62.300 0.001 0.000 1.091 914 V CB -1.086 30.738 31.823 0.001 0.000 0.669 914 V HN 0.518 nan 8.190 nan 0.000 0.461 915 L N -0.688 120.536 121.223 0.001 0.000 2.217 915 L HA 0.139 4.479 4.340 0.000 0.000 0.211 915 L C 1.520 178.391 176.870 0.001 0.000 1.107 915 L CA 0.431 55.272 54.840 0.001 0.000 0.783 915 L CB -0.347 41.713 42.059 0.002 0.000 0.919 915 L HN 0.318 nan 8.230 nan 0.000 0.442 916 L N 1.149 122.372 121.223 0.002 0.000 2.467 916 L HA 0.137 4.477 4.340 0.000 0.000 0.270 916 L C -1.515 175.356 176.870 0.001 0.000 1.205 916 L CA -1.337 53.504 54.840 0.002 0.000 0.828 916 L CB 0.086 42.145 42.059 0.002 0.000 1.101 916 L HN -0.021 nan 8.230 nan 0.000 0.479 917 P HA 0.353 nan 4.420 nan 0.000 0.279 917 P C -1.273 176.027 177.300 0.001 0.000 1.276 917 P CA -0.473 62.628 63.100 0.001 0.000 0.801 917 P CB 1.820 33.520 31.700 0.001 0.000 1.127 918 K N 0.000 120.401 120.400 0.001 0.000 2.780 918 K HA 0.000 4.320 4.320 0.000 0.000 0.191 918 K CA 0.000 56.288 56.287 0.001 0.000 0.838 918 K CB 0.000 32.501 32.500 0.001 0.000 1.064 918 K HN 0.000 nan 8.250 nan 0.000 0.543