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 1p3m_1_C DATA FIRST_RESID 814 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKKT 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 0.000 177.590 177.584 0.011 0.000 1.274 814 A CA 0.000 52.043 52.037 0.009 0.000 0.836 814 A CB 0.000 19.005 19.000 0.009 0.000 0.831 815 K N 0.610 121.017 120.400 0.012 0.000 2.156 815 K HA 0.494 4.814 4.320 -0.000 0.000 0.242 815 K C 0.931 177.541 176.600 0.017 0.000 1.033 815 K CA 0.497 56.792 56.287 0.014 0.000 0.878 815 K CB 0.321 32.829 32.500 0.013 0.000 1.057 815 K HN 0.723 nan 8.250 nan 0.000 0.505 816 T N -2.149 112.417 114.554 0.020 0.000 2.944 816 T HA 0.270 4.619 4.350 -0.000 0.000 0.284 816 T C 0.963 175.681 174.700 0.030 0.000 1.010 816 T CA -0.942 61.173 62.100 0.025 0.000 1.025 816 T CB 1.354 70.238 68.868 0.026 0.000 1.079 816 T HN 0.441 nan 8.240 nan 0.000 0.516 817 R N 0.597 121.120 120.500 0.038 0.000 2.115 817 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 817 R C 2.600 178.924 176.300 0.041 0.000 1.100 817 R CA 1.019 57.144 56.100 0.042 0.000 0.980 817 R CB -0.686 29.648 30.300 0.057 0.000 0.875 817 R HN 0.632 nan 8.270 nan 0.000 0.445 818 S N 1.413 117.141 115.700 0.047 0.000 2.351 818 S HA -0.187 4.282 4.470 -0.000 0.000 0.220 818 S C 2.254 176.878 174.600 0.039 0.000 1.035 818 S CA 1.988 60.219 58.200 0.053 0.000 1.031 818 S CB -0.329 62.907 63.200 0.061 0.000 0.928 818 S HN 0.517 nan 8.310 nan 0.000 0.433 819 S N 2.241 117.961 115.700 0.032 0.000 2.370 819 S HA -0.157 4.313 4.470 -0.000 0.000 0.226 819 S C 1.836 176.447 174.600 0.017 0.000 1.033 819 S CA 1.221 59.435 58.200 0.024 0.000 1.011 819 S CB -0.558 62.654 63.200 0.020 0.000 0.852 819 S HN 0.471 nan 8.310 nan 0.000 0.457 820 R N 1.663 122.174 120.500 0.018 0.000 2.159 820 R HA 0.013 4.353 4.340 -0.000 0.000 0.237 820 R C 1.996 178.301 176.300 0.009 0.000 1.131 820 R CA 1.220 57.328 56.100 0.013 0.000 0.982 820 R CB -0.525 29.785 30.300 0.017 0.000 0.868 820 R HN 0.559 nan 8.270 nan 0.000 0.453 821 A N -0.455 122.372 122.820 0.011 0.000 2.308 821 A HA 0.257 4.577 4.320 -0.000 0.000 0.217 821 A C 1.019 178.599 177.584 -0.006 0.000 1.216 821 A CA 0.515 52.553 52.037 0.001 0.000 0.864 821 A CB 0.189 19.192 19.000 0.006 0.000 0.902 821 A HN 0.468 nan 8.150 nan 0.000 0.499 822 G N -0.426 108.376 108.800 0.003 0.000 2.289 822 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.280 822 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.280 822 G C -0.226 174.680 174.900 0.010 0.000 1.089 822 G CA 0.522 45.623 45.100 0.002 0.000 0.939 822 G HN 0.469 nan 8.290 nan 0.000 0.499 823 L N -1.224 120.016 121.223 0.029 0.000 2.333 823 L HA 0.518 4.858 4.340 -0.000 0.000 0.263 823 L C 1.044 177.968 176.870 0.091 0.000 1.014 823 L CA -1.233 53.639 54.840 0.054 0.000 0.820 823 L CB 1.689 43.785 42.059 0.061 0.000 1.352 823 L HN 0.030 nan 8.230 nan 0.000 0.421 824 Q N 0.498 120.384 119.800 0.145 0.000 2.324 824 Q HA 0.215 4.555 4.340 -0.000 0.000 0.207 824 Q C -0.045 176.112 176.000 0.261 0.000 0.928 824 Q CA 0.612 56.524 55.803 0.182 0.000 0.890 824 Q CB 0.307 29.169 28.738 0.206 0.000 1.001 824 Q HN 0.324 nan 8.270 nan 0.000 0.517 825 F N 2.976 122.936 119.950 0.017 0.000 2.444 825 F HA 0.137 4.663 4.527 -0.000 0.000 0.331 825 F C -1.565 174.249 175.800 0.022 0.000 1.167 825 F CA -2.301 55.711 58.000 0.020 0.000 1.262 825 F CB 0.086 39.100 39.000 0.025 0.000 1.196 825 F HN -0.077 nan 8.300 nan 0.000 0.583 826 P HA 0.058 nan 4.420 nan 0.000 0.260 826 P C 0.704 178.066 177.300 0.105 0.000 1.651 826 P CA 0.228 63.370 63.100 0.070 0.000 1.139 826 P CB 0.471 32.172 31.700 0.002 0.000 1.756 827 V N 3.901 123.880 119.914 0.109 0.000 2.324 827 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 827 V C 2.726 178.894 176.094 0.123 0.000 1.060 827 V CA 2.805 65.171 62.300 0.110 0.000 1.042 827 V CB -1.484 30.392 31.823 0.088 0.000 0.650 827 V HN 0.530 nan 8.190 nan 0.000 0.450 828 G N -0.490 108.370 108.800 0.100 0.000 2.421 828 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 828 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 828 G C 1.643 176.595 174.900 0.088 0.000 1.171 828 G CA 0.957 46.116 45.100 0.098 0.000 0.775 828 G HN 0.454 nan 8.290 nan 0.000 0.543 829 R N -0.065 120.475 120.500 0.066 0.000 2.096 829 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 829 R C 2.624 178.973 176.300 0.082 0.000 1.139 829 R CA 1.825 57.957 56.100 0.054 0.000 0.952 829 R CB -0.644 29.676 30.300 0.033 0.000 0.854 829 R HN 0.225 nan 8.270 nan 0.000 0.436 830 V N 0.150 120.130 119.914 0.110 0.000 2.295 830 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 830 V C 2.318 178.511 176.094 0.165 0.000 1.049 830 V CA 2.221 64.596 62.300 0.125 0.000 1.024 830 V CB -0.852 31.049 31.823 0.130 0.000 0.648 830 V HN 0.522 nan 8.190 nan 0.000 0.447 831 H N 0.356 119.455 119.070 0.048 0.000 2.489 831 H HA -0.105 4.451 4.556 -0.000 0.000 0.293 831 H C 2.356 177.712 175.328 0.047 0.000 1.066 831 H CA 1.882 57.955 56.048 0.043 0.000 1.305 831 H CB -0.136 29.650 29.762 0.039 0.000 1.386 831 H HN 0.299 nan 8.280 nan 0.000 0.551 832 R N -0.424 120.133 120.500 0.095 0.000 2.055 832 R HA -0.004 4.336 4.340 -0.000 0.000 0.226 832 R C 2.529 178.870 176.300 0.068 0.000 1.135 832 R CA 0.965 57.070 56.100 0.008 0.000 0.959 832 R CB -0.079 30.220 30.300 -0.001 0.000 0.854 832 R HN 0.303 nan 8.270 nan 0.000 0.431 833 L N 0.979 122.260 121.223 0.097 0.000 2.079 833 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 833 L C 2.445 179.433 176.870 0.196 0.000 1.081 833 L CA 1.140 56.055 54.840 0.124 0.000 0.752 833 L CB -0.472 41.657 42.059 0.117 0.000 0.896 833 L HN 0.294 nan 8.230 nan 0.000 0.433 834 L N -0.495 120.844 121.223 0.194 0.000 2.081 834 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 834 L C 2.879 179.929 176.870 0.300 0.000 1.080 834 L CA 1.457 56.439 54.840 0.237 0.000 0.754 834 L CB -0.478 41.682 42.059 0.168 0.000 0.893 834 L HN 0.318 nan 8.230 nan 0.000 0.433 835 R N 0.568 121.185 120.500 0.195 0.000 2.057 835 R HA -0.142 4.198 4.340 -0.000 0.000 0.229 835 R C 2.234 178.590 176.300 0.094 0.000 1.136 835 R CA 1.440 57.617 56.100 0.128 0.000 0.952 835 R CB -0.355 29.976 30.300 0.051 0.000 0.848 835 R HN 0.393 nan 8.270 nan 0.000 0.430 836 K N 0.574 121.020 120.400 0.078 0.000 2.442 836 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 836 K C 1.621 178.226 176.600 0.009 0.000 1.044 836 K CA 1.550 57.860 56.287 0.038 0.000 0.948 836 K CB 0.011 32.531 32.500 0.034 0.000 0.762 836 K HN 0.197 nan 8.250 nan 0.000 0.472 837 G N 1.056 109.888 108.800 0.054 0.000 2.880 837 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.209 837 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.209 837 G C -0.249 174.291 174.900 -0.599 0.000 1.157 837 G CA -0.301 44.680 45.100 -0.198 0.000 0.779 837 G HN 0.471 nan 8.290 nan 0.000 0.539 838 N N -0.868 117.696 118.700 -0.227 0.000 2.607 838 N HA -0.217 4.523 4.740 -0.000 0.000 0.285 838 N C 0.029 175.375 175.510 -0.273 0.000 1.151 838 N CA 0.354 53.303 53.050 -0.168 0.000 0.749 838 N CB -1.021 37.380 38.487 -0.143 0.000 0.923 838 N HN 0.474 nan 8.380 nan 0.000 0.552 839 Y N -0.872 119.439 120.300 0.019 0.000 2.462 839 Y HA 0.588 5.138 4.550 -0.000 0.000 0.253 839 Y C 1.191 177.097 175.900 0.011 0.000 1.095 839 Y CA 0.526 58.635 58.100 0.014 0.000 1.283 839 Y CB 0.599 39.068 38.460 0.015 0.000 1.138 839 Y HN 0.473 nan 8.280 nan 0.000 0.522 840 A N -0.687 122.224 122.820 0.151 0.000 2.566 840 A HA 0.410 4.730 4.320 -0.000 0.000 0.290 840 A C 0.262 177.887 177.584 0.068 0.000 1.071 840 A CA -0.623 51.468 52.037 0.089 0.000 0.658 840 A CB 0.606 19.657 19.000 0.084 0.000 1.285 840 A HN -0.079 nan 8.150 nan 0.000 0.427 841 E N 0.285 120.513 120.200 0.047 0.000 2.085 841 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 841 E C 0.427 177.057 176.600 0.051 0.000 0.994 841 E CA 1.519 57.942 56.400 0.039 0.000 0.801 841 E CB -0.075 29.642 29.700 0.028 0.000 0.743 841 E HN 0.602 nan 8.360 nan 0.000 0.453 842 R N -0.816 119.717 120.500 0.055 0.000 2.867 842 R HA 0.669 5.009 4.340 -0.000 0.000 0.268 842 R C -0.901 175.444 176.300 0.076 0.000 1.014 842 R CA -0.807 55.333 56.100 0.067 0.000 0.946 842 R CB 1.846 32.176 30.300 0.051 0.000 1.208 842 R HN -0.245 nan 8.270 nan 0.000 0.477 843 V N 0.952 120.927 119.914 0.102 0.000 2.447 843 V HA 0.418 4.538 4.120 -0.000 0.000 0.292 843 V C 0.329 176.424 176.094 0.002 0.000 1.021 843 V CA -0.838 61.503 62.300 0.067 0.000 0.850 843 V CB 1.623 33.532 31.823 0.142 0.000 1.005 843 V HN 0.965 nan 8.190 nan 0.000 0.426 844 G N 2.737 111.509 108.800 -0.048 0.000 2.544 844 G HA2 0.425 4.385 3.960 -0.000 0.000 0.242 844 G HA3 0.425 4.385 3.960 -0.000 0.000 0.242 844 G C 1.104 175.901 174.900 -0.170 0.000 1.247 844 G CA 0.187 45.248 45.100 -0.065 0.000 0.840 844 G HN 1.084 nan 8.290 nan 0.000 0.578 845 A N 1.073 123.820 122.820 -0.121 0.000 2.131 845 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 845 A C 2.471 179.988 177.584 -0.112 0.000 1.158 845 A CA 2.176 54.126 52.037 -0.145 0.000 0.665 845 A CB -0.578 18.406 19.000 -0.027 0.000 0.795 845 A HN 0.953 nan 8.150 nan 0.000 0.460 846 G N -0.441 108.316 108.800 -0.070 0.000 2.404 846 G HA2 0.058 4.018 3.960 -0.000 0.000 0.214 846 G HA3 0.058 4.018 3.960 -0.000 0.000 0.214 846 G C 1.799 176.694 174.900 -0.007 0.000 1.189 846 G CA 1.273 46.364 45.100 -0.015 0.000 0.789 846 G HN 0.771 nan 8.290 nan 0.000 0.533 847 A N 2.156 124.936 122.820 -0.066 0.000 1.882 847 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 847 A C 1.094 178.659 177.584 -0.031 0.000 1.253 847 A CA 2.790 54.784 52.037 -0.071 0.000 0.664 847 A CB -1.619 17.311 19.000 -0.117 0.000 0.838 847 A HN 0.445 nan 8.150 nan 0.000 0.460 848 P HA -0.114 nan 4.420 nan 0.000 0.215 848 P C 1.663 178.985 177.300 0.037 0.000 1.153 848 P CA 1.796 64.881 63.100 -0.025 0.000 0.853 848 P CB -0.296 31.360 31.700 -0.072 0.000 0.788 849 V N -0.666 119.264 119.914 0.027 0.000 2.261 849 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 849 V C 2.693 178.823 176.094 0.060 0.000 1.047 849 V CA 1.862 64.186 62.300 0.040 0.000 1.015 849 V CB -1.501 30.335 31.823 0.022 0.000 0.642 849 V HN -0.005 nan 8.190 nan 0.000 0.446 850 Y N -0.277 119.998 120.300 -0.041 0.000 2.181 850 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 850 Y C 2.327 178.202 175.900 -0.042 0.000 1.146 850 Y CA 1.813 59.886 58.100 -0.045 0.000 1.164 850 Y CB 0.051 38.481 38.460 -0.051 0.000 0.982 850 Y HN 0.246 nan 8.280 nan 0.000 0.515 851 L N 0.173 121.531 121.223 0.225 0.000 2.156 851 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 851 L C 2.299 179.217 176.870 0.080 0.000 1.095 851 L CA 1.904 56.822 54.840 0.131 0.000 0.770 851 L CB -0.982 41.106 42.059 0.048 0.000 0.914 851 L HN 0.207 nan 8.230 nan 0.000 0.439 852 A N -0.536 122.331 122.820 0.078 0.000 1.929 852 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 852 A C 2.441 179.990 177.584 -0.057 0.000 1.176 852 A CA 1.404 53.489 52.037 0.081 0.000 0.628 852 A CB -0.972 18.114 19.000 0.143 0.000 0.816 852 A HN 0.534 nan 8.150 nan 0.000 0.444 853 A N -0.330 122.460 122.820 -0.050 0.000 1.858 853 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 853 A C 2.221 179.740 177.584 -0.109 0.000 1.190 853 A CA 1.884 53.852 52.037 -0.115 0.000 0.617 853 A CB -1.120 17.777 19.000 -0.172 0.000 0.827 853 A HN 0.396 nan 8.150 nan 0.000 0.443 854 V N 0.208 120.103 119.914 -0.030 0.000 2.287 854 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 854 V C 2.612 178.694 176.094 -0.021 0.000 1.053 854 V CA 2.110 64.441 62.300 0.052 0.000 1.027 854 V CB -0.847 31.055 31.823 0.132 0.000 0.646 854 V HN 0.563 nan 8.190 nan 0.000 0.447 855 L N -0.354 120.800 121.223 -0.114 0.000 1.989 855 L HA -0.250 4.090 4.340 -0.000 0.000 0.211 855 L C 2.638 179.155 176.870 -0.589 0.000 1.071 855 L CA 2.247 56.953 54.840 -0.224 0.000 0.749 855 L CB -0.640 41.360 42.059 -0.099 0.000 0.890 855 L HN 0.413 nan 8.230 nan 0.000 0.431 856 E N -0.518 119.088 120.200 -0.989 0.000 2.058 856 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 856 E C 2.216 178.583 176.600 -0.388 0.000 0.997 856 E CA 1.652 57.379 56.400 -1.123 0.000 0.801 856 E CB -0.232 29.006 29.700 -0.771 0.000 0.746 856 E HN 0.443 nan 8.360 nan 0.000 0.450 857 Y N 1.333 121.450 120.300 -0.304 0.000 2.114 857 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 857 Y C 1.884 177.706 175.900 -0.130 0.000 1.165 857 Y CA 1.766 59.764 58.100 -0.170 0.000 1.148 857 Y CB -0.518 37.862 38.460 -0.133 0.000 0.972 857 Y HN 0.038 nan 8.280 nan 0.000 0.504 858 L N -0.114 120.870 121.223 -0.398 0.000 2.046 858 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 858 L C 2.745 179.452 176.870 -0.272 0.000 1.077 858 L CA 2.037 56.620 54.840 -0.427 0.000 0.747 858 L CB -1.163 40.776 42.059 -0.199 0.000 0.896 858 L HN 0.450 nan 8.230 nan 0.000 0.432 859 T N -2.291 112.158 114.554 -0.176 0.000 2.833 859 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 859 T C 1.904 176.564 174.700 -0.066 0.000 1.054 859 T CA 1.014 63.084 62.100 -0.051 0.000 1.135 859 T CB -0.219 68.709 68.868 0.100 0.000 0.869 859 T HN 0.305 nan 8.240 nan 0.000 0.466 860 A N 1.574 124.326 122.820 -0.114 0.000 1.877 860 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 860 A C 2.312 179.830 177.584 -0.111 0.000 1.186 860 A CA 1.972 53.961 52.037 -0.080 0.000 0.620 860 A CB -0.978 17.987 19.000 -0.058 0.000 0.822 860 A HN 0.572 nan 8.150 nan 0.000 0.443 861 E N 0.088 120.154 120.200 -0.224 0.000 2.058 861 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 861 E C 1.745 178.272 176.600 -0.123 0.000 0.997 861 E CA 1.517 57.791 56.400 -0.210 0.000 0.801 861 E CB -0.349 29.120 29.700 -0.384 0.000 0.746 861 E HN 0.602 nan 8.360 nan 0.000 0.450 862 I N -0.395 120.105 120.570 -0.115 0.000 2.353 862 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 862 I C 1.964 178.062 176.117 -0.032 0.000 1.119 862 I CA 0.721 61.984 61.300 -0.061 0.000 1.417 862 I CB 0.043 38.014 38.000 -0.047 0.000 1.078 862 I HN 0.174 nan 8.210 nan 0.000 0.421 863 L N 0.595 121.802 121.223 -0.027 0.000 2.083 863 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 863 L C 2.467 179.327 176.870 -0.017 0.000 1.083 863 L CA 1.370 56.205 54.840 -0.009 0.000 0.752 863 L CB -0.554 41.508 42.059 0.005 0.000 0.899 863 L HN 0.306 nan 8.230 nan 0.000 0.433 864 E N 0.952 121.136 120.200 -0.026 0.000 2.012 864 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 864 E C 2.175 178.760 176.600 -0.025 0.000 1.007 864 E CA 1.637 58.022 56.400 -0.024 0.000 0.816 864 E CB -0.413 29.272 29.700 -0.026 0.000 0.762 864 E HN 0.327 nan 8.360 nan 0.000 0.451 865 L N 0.009 121.216 121.223 -0.027 0.000 2.081 865 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 865 L C 2.556 179.416 176.870 -0.017 0.000 1.080 865 L CA 1.271 56.098 54.840 -0.021 0.000 0.754 865 L CB -0.664 41.384 42.059 -0.019 0.000 0.893 865 L HN 0.289 nan 8.230 nan 0.000 0.433 866 A N 0.266 123.079 122.820 -0.011 0.000 1.854 866 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 866 A C 2.442 179.993 177.584 -0.055 0.000 1.192 866 A CA 1.459 53.497 52.037 0.001 0.000 0.611 866 A CB -1.305 17.712 19.000 0.028 0.000 0.832 866 A HN 0.414 nan 8.150 nan 0.000 0.442 867 G N 0.306 109.077 108.800 -0.050 0.000 2.503 867 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.221 867 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.221 867 G C 1.378 176.219 174.900 -0.100 0.000 1.131 867 G CA 1.330 46.386 45.100 -0.074 0.000 0.756 867 G HN 0.543 nan 8.290 nan 0.000 0.572 868 N N 1.134 119.790 118.700 -0.073 0.000 2.171 868 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 868 N C 2.520 177.974 175.510 -0.093 0.000 1.021 868 N CA 1.200 54.209 53.050 -0.067 0.000 0.854 868 N CB -0.581 37.882 38.487 -0.039 0.000 0.994 868 N HN 0.326 nan 8.380 nan 0.000 0.426 869 A N 1.202 123.962 122.820 -0.100 0.000 1.902 869 A HA 0.010 4.330 4.320 -0.000 0.000 0.217 869 A C 2.388 179.800 177.584 -0.286 0.000 1.181 869 A CA 1.900 53.877 52.037 -0.099 0.000 0.623 869 A CB -0.816 18.179 19.000 -0.007 0.000 0.818 869 A HN 0.310 nan 8.150 nan 0.000 0.443 870 A N 0.031 122.514 122.820 -0.562 0.000 1.865 870 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 870 A C 2.252 179.652 177.584 -0.307 0.000 1.191 870 A CA 2.022 53.559 52.037 -0.833 0.000 0.623 870 A CB -0.624 18.012 19.000 -0.606 0.000 0.826 870 A HN 0.598 nan 8.150 nan 0.000 0.444 871 R N -0.351 120.037 120.500 -0.187 0.000 2.096 871 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 871 R C 1.551 177.811 176.300 -0.066 0.000 1.139 871 R CA 2.166 58.209 56.100 -0.096 0.000 0.952 871 R CB -0.553 29.706 30.300 -0.070 0.000 0.854 871 R HN 0.482 nan 8.270 nan 0.000 0.436 872 D N 0.318 120.679 120.400 -0.064 0.000 2.149 872 D HA -0.144 4.495 4.640 -0.000 0.000 0.198 872 D C 0.715 177.010 176.300 -0.009 0.000 0.990 872 D CA 1.126 55.109 54.000 -0.028 0.000 0.839 872 D CB -0.311 40.478 40.800 -0.017 0.000 0.948 872 D HN 0.434 nan 8.370 nan 0.000 0.460 873 N N 0.841 119.538 118.700 -0.004 0.000 2.322 873 N HA 0.017 4.757 4.740 -0.000 0.000 0.216 873 N C -0.140 175.390 175.510 0.034 0.000 1.144 873 N CA 0.007 53.084 53.050 0.044 0.000 0.830 873 N CB 0.568 39.137 38.487 0.136 0.000 1.034 873 N HN 0.176 nan 8.380 nan 0.000 0.484 874 K N 0.149 120.550 120.400 0.003 0.000 3.088 874 K HA -0.171 4.148 4.320 -0.000 0.000 0.273 874 K C -0.466 176.138 176.600 0.007 0.000 1.111 874 K CA 1.001 57.288 56.287 0.002 0.000 0.803 874 K CB -0.723 31.783 32.500 0.009 0.000 1.226 874 K HN 0.243 nan 8.250 nan 0.000 0.485 875 K N -0.576 119.826 120.400 0.002 0.000 2.166 875 K HA 0.309 4.629 4.320 -0.000 0.000 0.245 875 K C 0.990 177.580 176.600 -0.015 0.000 0.967 875 K CA -0.610 55.691 56.287 0.023 0.000 0.863 875 K CB 1.503 34.071 32.500 0.114 0.000 1.107 875 K HN -0.165 nan 8.250 nan 0.000 0.436 876 T N 0.217 114.776 114.554 0.008 0.000 3.034 876 T HA 0.059 4.409 4.350 -0.000 0.000 0.248 876 T C 0.488 175.192 174.700 0.006 0.000 1.040 876 T CA 0.486 62.584 62.100 -0.003 0.000 1.107 876 T CB 0.241 69.112 68.868 0.005 0.000 0.932 876 T HN 0.284 nan 8.240 nan 0.000 0.474 877 R N 1.531 122.055 120.500 0.041 0.000 2.265 877 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 877 R C -0.784 175.592 176.300 0.128 0.000 1.006 877 R CA -0.382 55.754 56.100 0.060 0.000 0.880 877 R CB 0.438 30.771 30.300 0.055 0.000 1.077 877 R HN 0.270 nan 8.270 nan 0.000 0.454 878 I N 6.819 127.460 120.570 0.118 0.000 2.556 878 I HA 0.094 4.264 4.170 -0.000 0.000 0.284 878 I C 0.673 176.932 176.117 0.237 0.000 1.114 878 I CA 0.185 61.634 61.300 0.248 0.000 1.418 878 I CB 0.552 38.621 38.000 0.116 0.000 1.394 878 I HN 0.562 nan 8.210 nan 0.000 0.552 879 I N 4.100 124.834 120.570 0.273 0.000 3.170 879 I HA 0.495 4.665 4.170 -0.000 0.000 0.312 879 I C -2.305 173.770 176.117 -0.070 0.000 1.085 879 I CA -2.390 58.900 61.300 -0.017 0.000 0.999 879 I CB 1.378 39.292 38.000 -0.144 0.000 1.233 879 I HN 0.219 nan 8.210 nan 0.000 0.467 880 P HA -0.219 nan 4.420 nan 0.000 0.216 880 P C 1.537 178.795 177.300 -0.070 0.000 1.157 880 P CA 1.980 65.051 63.100 -0.048 0.000 0.880 880 P CB -0.065 31.610 31.700 -0.042 0.000 0.791 881 R N -0.675 119.733 120.500 -0.153 0.000 2.103 881 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 881 R C 2.076 178.337 176.300 -0.064 0.000 1.142 881 R CA 1.968 57.985 56.100 -0.139 0.000 0.960 881 R CB -1.272 28.905 30.300 -0.206 0.000 0.858 881 R HN 0.327 nan 8.270 nan 0.000 0.439 882 H N -0.103 118.967 119.070 -0.001 0.000 2.352 882 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 882 H C 2.129 177.455 175.328 -0.003 0.000 1.097 882 H CA 1.584 57.631 56.048 -0.002 0.000 1.311 882 H CB -0.086 29.675 29.762 -0.001 0.000 1.377 882 H HN 0.146 nan 8.280 nan 0.000 0.504 883 L N 0.329 121.622 121.223 0.117 0.000 2.042 883 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 883 L C 2.731 179.623 176.870 0.037 0.000 1.076 883 L CA 1.426 56.302 54.840 0.060 0.000 0.749 883 L CB -0.298 41.783 42.059 0.037 0.000 0.893 883 L HN 0.306 nan 8.230 nan 0.000 0.432 884 Q N 0.449 120.265 119.800 0.026 0.000 2.050 884 Q HA -0.185 4.154 4.340 -0.000 0.000 0.202 884 Q C 2.153 178.166 176.000 0.022 0.000 0.980 884 Q CA 1.737 57.549 55.803 0.015 0.000 0.840 884 Q CB -0.356 28.383 28.738 0.001 0.000 0.898 884 Q HN 0.446 nan 8.270 nan 0.000 0.424 885 L N -0.006 121.239 121.223 0.037 0.000 2.079 885 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 885 L C 2.477 179.366 176.870 0.031 0.000 1.081 885 L CA 1.108 55.971 54.840 0.039 0.000 0.752 885 L CB -0.889 41.210 42.059 0.065 0.000 0.896 885 L HN 0.354 nan 8.230 nan 0.000 0.433 886 A N -0.184 122.657 122.820 0.035 0.000 1.877 886 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 886 A C 2.336 179.924 177.584 0.008 0.000 1.186 886 A CA 1.769 53.817 52.037 0.018 0.000 0.620 886 A CB -0.766 18.244 19.000 0.017 0.000 0.822 886 A HN 0.184 nan 8.150 nan 0.000 0.443 887 V N 0.213 120.132 119.914 0.009 0.000 2.307 887 V HA -0.177 3.942 4.120 -0.000 0.000 0.245 887 V C 2.472 178.568 176.094 0.004 0.000 1.045 887 V CA 1.850 64.152 62.300 0.002 0.000 1.024 887 V CB -0.795 31.030 31.823 0.003 0.000 0.651 887 V HN 0.418 nan 8.190 nan 0.000 0.449 888 R N 0.604 121.108 120.500 0.007 0.000 2.316 888 R HA 0.048 4.387 4.340 -0.000 0.000 0.202 888 R C 1.562 177.865 176.300 0.006 0.000 1.029 888 R CA 0.390 56.493 56.100 0.006 0.000 1.018 888 R CB -0.916 29.388 30.300 0.007 0.000 0.888 888 R HN 0.512 nan 8.270 nan 0.000 0.471 889 N N 0.664 119.368 118.700 0.007 0.000 2.356 889 N HA -0.064 4.676 4.740 -0.000 0.000 0.178 889 N C -0.379 175.133 175.510 0.003 0.000 1.075 889 N CA 0.258 53.312 53.050 0.006 0.000 0.889 889 N CB 0.333 38.825 38.487 0.008 0.000 0.999 889 N HN 0.175 nan 8.380 nan 0.000 0.464 890 D N 0.436 120.837 120.400 0.001 0.000 2.280 890 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 890 D C 0.980 177.280 176.300 0.001 0.000 1.082 890 D CA -0.270 53.730 54.000 -0.000 0.000 0.834 890 D CB 1.571 42.368 40.800 -0.006 0.000 1.100 890 D HN -0.120 nan 8.370 nan 0.000 0.486 891 E N 2.299 122.501 120.200 0.003 0.000 2.048 891 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 891 E C 1.219 177.822 176.600 0.005 0.000 1.021 891 E CA 1.912 58.315 56.400 0.005 0.000 0.825 891 E CB 0.197 29.901 29.700 0.006 0.000 0.756 891 E HN 0.667 nan 8.360 nan 0.000 0.454 892 E N -0.144 120.059 120.200 0.005 0.000 2.031 892 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 892 E C 2.220 178.820 176.600 0.000 0.000 0.994 892 E CA 1.060 57.464 56.400 0.006 0.000 0.800 892 E CB -0.109 29.598 29.700 0.012 0.000 0.752 892 E HN 0.261 nan 8.360 nan 0.000 0.447 893 L N 1.017 122.236 121.223 -0.007 0.000 2.191 893 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 893 L C 2.233 179.100 176.870 -0.005 0.000 1.103 893 L CA 0.745 55.577 54.840 -0.013 0.000 0.769 893 L CB -0.336 41.710 42.059 -0.021 0.000 0.908 893 L HN 0.184 nan 8.230 nan 0.000 0.438 894 N N 0.432 119.131 118.700 -0.001 0.000 2.188 894 N HA -0.212 4.527 4.740 -0.000 0.000 0.184 894 N C 1.830 177.342 175.510 0.003 0.000 1.018 894 N CA 1.233 54.284 53.050 0.002 0.000 0.858 894 N CB 0.092 38.581 38.487 0.003 0.000 0.989 894 N HN 0.144 nan 8.380 nan 0.000 0.426 895 K N -0.288 120.115 120.400 0.004 0.000 2.044 895 K HA -0.041 4.278 4.320 -0.000 0.000 0.204 895 K C 1.808 178.412 176.600 0.006 0.000 1.049 895 K CA 0.674 56.964 56.287 0.006 0.000 0.945 895 K CB -0.277 32.228 32.500 0.007 0.000 0.724 895 K HN 0.147 nan 8.250 nan 0.000 0.440 896 L N 1.213 122.440 121.223 0.005 0.000 2.189 896 L HA -0.113 4.227 4.340 -0.000 0.000 0.214 896 L C 0.950 177.823 176.870 0.006 0.000 1.097 896 L CA 1.725 56.569 54.840 0.006 0.000 0.764 896 L CB -0.017 42.043 42.059 0.002 0.000 0.900 896 L HN 0.207 nan 8.230 nan 0.000 0.436 897 L N -1.273 119.953 121.223 0.004 0.000 3.288 897 L HA 0.325 4.665 4.340 -0.000 0.000 0.293 897 L C 1.651 178.524 176.870 0.006 0.000 1.294 897 L CA 0.184 55.027 54.840 0.005 0.000 1.006 897 L CB -0.008 42.054 42.059 0.004 0.000 1.407 897 L HN 0.132 nan 8.230 nan 0.000 0.592 898 G N 0.123 108.927 108.800 0.006 0.000 2.708 898 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.210 898 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.210 898 G C 1.185 176.089 174.900 0.006 0.000 1.141 898 G CA 0.197 45.300 45.100 0.006 0.000 0.788 898 G HN 0.360 nan 8.290 nan 0.000 0.531 899 R N -0.525 119.979 120.500 0.007 0.000 2.582 899 R HA 0.247 4.587 4.340 -0.000 0.000 0.453 899 R C -1.020 175.285 176.300 0.008 0.000 0.969 899 R CA -0.154 55.950 56.100 0.007 0.000 1.113 899 R CB 1.303 31.608 30.300 0.008 0.000 1.507 899 R HN 0.137 nan 8.270 nan 0.000 0.587 900 V N 1.106 121.025 119.914 0.007 0.000 2.581 900 V HA 0.393 4.513 4.120 -0.000 0.000 0.303 900 V C 0.152 176.250 176.094 0.006 0.000 1.041 900 V CA -0.328 61.977 62.300 0.008 0.000 0.907 900 V CB 2.196 34.024 31.823 0.009 0.000 0.994 900 V HN 0.098 nan 8.190 nan 0.000 0.442 901 T N 5.578 120.135 114.554 0.006 0.000 2.809 901 T HA 0.545 4.895 4.350 -0.000 0.000 0.296 901 T C -0.200 174.502 174.700 0.003 0.000 1.015 901 T CA -0.104 61.998 62.100 0.004 0.000 0.954 901 T CB 0.548 69.418 68.868 0.003 0.000 0.950 901 T HN 0.369 nan 8.240 nan 0.000 0.450 902 I N 3.346 123.917 120.570 0.002 0.000 2.322 902 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 902 I C 1.082 177.197 176.117 -0.003 0.000 1.060 902 I CA -0.628 60.673 61.300 0.001 0.000 1.309 902 I CB 0.555 38.555 38.000 0.001 0.000 1.415 902 I HN 0.655 nan 8.210 nan 0.000 0.492 903 A N 5.884 128.702 122.820 -0.004 0.000 2.483 903 A HA 0.099 4.419 4.320 -0.000 0.000 0.238 903 A C 0.961 178.538 177.584 -0.013 0.000 1.070 903 A CA -0.056 51.977 52.037 -0.007 0.000 0.770 903 A CB 0.261 19.258 19.000 -0.005 0.000 1.008 903 A HN 0.802 nan 8.150 nan 0.000 0.497 904 Q N -0.356 119.434 119.800 -0.016 0.000 2.450 904 Q HA -0.216 4.124 4.340 -0.000 0.000 0.255 904 Q C 1.083 177.062 176.000 -0.033 0.000 1.003 904 Q CA 1.478 57.266 55.803 -0.024 0.000 1.097 904 Q CB -1.992 26.730 28.738 -0.027 0.000 1.544 904 Q HN 1.215 nan 8.270 nan 0.000 0.531 905 G N -1.011 107.774 108.800 -0.025 0.000 2.595 905 G HA2 0.362 4.322 3.960 -0.000 0.000 0.213 905 G HA3 0.362 4.322 3.960 -0.000 0.000 0.213 905 G C 0.853 175.738 174.900 -0.025 0.000 1.141 905 G CA 0.947 46.031 45.100 -0.028 0.000 0.806 905 G HN 0.934 nan 8.290 nan 0.000 0.530 906 G N -0.977 107.812 108.800 -0.018 0.000 2.750 906 G HA2 0.120 4.080 3.960 -0.000 0.000 0.228 906 G HA3 0.120 4.080 3.960 -0.000 0.000 0.228 906 G C 0.082 174.977 174.900 -0.008 0.000 1.367 906 G CA 0.367 45.458 45.100 -0.014 0.000 0.871 906 G HN 1.494 nan 8.290 nan 0.000 0.560 907 V N -2.247 117.663 119.914 -0.005 0.000 3.166 907 V HA 0.866 4.986 4.120 -0.000 0.000 0.317 907 V C 0.833 176.928 176.094 0.001 0.000 1.136 907 V CA -1.291 61.008 62.300 -0.001 0.000 1.035 907 V CB 1.669 33.492 31.823 -0.001 0.000 1.110 907 V HN 1.027 nan 8.190 nan 0.000 0.450 908 L N 1.570 122.794 121.223 0.003 0.000 2.349 908 L HA 0.445 4.784 4.340 -0.000 0.000 0.275 908 L C -2.121 174.751 176.870 0.005 0.000 1.115 908 L CA -1.442 53.402 54.840 0.006 0.000 0.820 908 L CB 0.941 43.004 42.059 0.007 0.000 1.135 908 L HN 0.532 nan 8.230 nan 0.000 0.445 909 P HA 0.082 nan 4.420 nan 0.000 0.266 909 P C -1.036 176.266 177.300 0.004 0.000 1.215 909 P CA 0.282 63.384 63.100 0.005 0.000 0.763 909 P CB 0.310 32.013 31.700 0.006 0.000 0.806 910 N N 3.465 122.167 118.700 0.003 0.000 2.752 910 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 910 N C -1.693 173.819 175.510 0.002 0.000 1.190 910 N CA -0.289 52.763 53.050 0.003 0.000 0.897 910 N CB 0.580 39.069 38.487 0.003 0.000 1.515 910 N HN 0.098 nan 8.380 nan 0.000 0.567 911 I N 2.080 122.651 120.570 0.002 0.000 2.377 911 I HA 0.331 4.501 4.170 -0.000 0.000 0.293 911 I C 0.210 176.328 176.117 0.002 0.000 0.987 911 I CA -0.978 60.323 61.300 0.002 0.000 1.185 911 I CB 1.598 39.599 38.000 0.002 0.000 1.341 911 I HN 0.283 nan 8.210 nan 0.000 0.455 912 Q N 3.763 123.564 119.800 0.002 0.000 2.311 912 Q HA 0.108 4.448 4.340 -0.000 0.000 0.272 912 Q C 1.129 177.130 176.000 0.002 0.000 1.012 912 Q CA 0.156 55.960 55.803 0.002 0.000 0.891 912 Q CB 1.024 29.763 28.738 0.002 0.000 1.201 912 Q HN 0.714 nan 8.270 nan 0.000 0.391 913 S N 1.902 117.603 115.700 0.002 0.000 2.389 913 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 913 S C 1.861 176.462 174.600 0.001 0.000 1.048 913 S CA 2.051 60.252 58.200 0.002 0.000 1.117 913 S CB -0.557 62.644 63.200 0.002 0.000 1.020 913 S HN 0.712 nan 8.310 nan 0.000 0.430 914 V N 0.552 120.466 119.914 0.001 0.000 2.909 914 V HA -0.116 4.004 4.120 -0.000 0.000 0.265 914 V C 1.460 177.554 176.094 0.001 0.000 1.128 914 V CA 1.674 63.975 62.300 0.001 0.000 1.149 914 V CB -1.015 30.809 31.823 0.001 0.000 0.725 914 V HN 0.501 nan 8.190 nan 0.000 0.511 915 L N -0.714 120.509 121.223 0.001 0.000 2.529 915 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 915 L C 1.006 177.877 176.870 0.001 0.000 1.113 915 L CA -0.007 54.834 54.840 0.001 0.000 0.861 915 L CB -0.093 41.967 42.059 0.001 0.000 1.012 915 L HN 0.298 nan 8.230 nan 0.000 0.461 916 L N 0.967 122.191 121.223 0.001 0.000 2.436 916 L HA 0.248 4.588 4.340 -0.000 0.000 0.265 916 L C -1.412 175.458 176.870 0.001 0.000 1.168 916 L CA -1.612 53.228 54.840 0.001 0.000 0.815 916 L CB -0.103 41.957 42.059 0.001 0.000 1.109 916 L HN -0.070 nan 8.230 nan 0.000 0.462 917 P HA 0.164 nan 4.420 nan 0.000 0.318 917 P C -0.309 176.992 177.300 0.001 0.000 1.309 917 P CA -0.511 62.589 63.100 0.001 0.000 0.736 917 P CB 0.606 32.306 31.700 0.001 0.000 1.440 918 K N -1.492 118.909 120.400 0.001 0.000 2.104 918 K HA -0.193 4.127 4.320 -0.000 0.000 0.393 918 K C -0.558 176.043 176.600 0.001 0.000 1.666 918 K CA 1.623 57.910 56.287 0.001 0.000 0.850 918 K CB -0.575 31.926 32.500 0.001 0.000 1.151 918 K HN 0.823 nan 8.250 nan 0.000 0.823 919 K N 0.989 121.390 120.400 0.001 0.000 2.729 919 K HA 0.475 4.795 4.320 -0.000 0.000 0.269 919 K C -1.083 175.518 176.600 0.001 0.000 1.065 919 K CA -0.527 55.761 56.287 0.001 0.000 1.000 919 K CB 1.404 33.905 32.500 0.001 0.000 1.283 919 K HN 0.762 nan 8.250 nan 0.000 0.491 920 T N 0.000 114.555 114.554 0.001 0.000 3.816 920 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 920 T CA 0.000 62.101 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