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 1p3p_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 0.010 0.000 1.274 814 A CA 0.000 52.042 52.037 0.009 0.000 0.836 814 A CB 0.000 19.006 19.000 0.009 0.000 0.831 815 K N 1.620 122.026 120.400 0.010 0.000 2.143 815 K HA 0.598 4.918 4.320 -0.000 0.000 0.272 815 K C 0.725 177.334 176.600 0.014 0.000 1.001 815 K CA -0.195 56.099 56.287 0.011 0.000 0.915 815 K CB 1.414 33.920 32.500 0.010 0.000 1.047 815 K HN 0.824 nan 8.250 nan 0.000 0.458 816 T N -0.606 113.958 114.554 0.016 0.000 2.898 816 T HA 0.112 4.462 4.350 -0.000 0.000 0.301 816 T C 1.088 175.801 174.700 0.022 0.000 1.049 816 T CA -0.471 61.641 62.100 0.020 0.000 1.095 816 T CB 0.856 69.737 68.868 0.021 0.000 0.976 816 T HN 0.517 nan 8.240 nan 0.000 0.539 817 R N 0.983 121.499 120.500 0.027 0.000 2.237 817 R HA -0.027 4.313 4.340 -0.000 0.000 0.219 817 R C 2.603 178.920 176.300 0.027 0.000 1.080 817 R CA 0.904 57.018 56.100 0.025 0.000 0.995 817 R CB -0.356 29.961 30.300 0.029 0.000 0.875 817 R HN 0.648 nan 8.270 nan 0.000 0.462 818 S N 0.684 116.405 115.700 0.035 0.000 2.368 818 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 818 S C 2.112 176.731 174.600 0.032 0.000 1.029 818 S CA 1.607 59.833 58.200 0.043 0.000 0.988 818 S CB -0.035 63.197 63.200 0.052 0.000 0.838 818 S HN 0.458 nan 8.310 nan 0.000 0.462 819 S N 2.270 117.985 115.700 0.025 0.000 2.383 819 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 819 S C 1.742 176.349 174.600 0.012 0.000 1.026 819 S CA 0.553 58.764 58.200 0.018 0.000 0.981 819 S CB -0.376 62.833 63.200 0.016 0.000 0.818 819 S HN 0.393 nan 8.310 nan 0.000 0.472 820 R N 1.582 122.089 120.500 0.011 0.000 2.120 820 R HA 0.126 4.466 4.340 -0.000 0.000 0.234 820 R C 2.298 178.598 176.300 0.001 0.000 1.123 820 R CA 1.221 57.324 56.100 0.005 0.000 0.975 820 R CB -0.492 29.811 30.300 0.005 0.000 0.866 820 R HN 0.574 nan 8.270 nan 0.000 0.446 821 A N 0.040 122.862 122.820 0.003 0.000 2.238 821 A HA 0.259 4.579 4.320 -0.000 0.000 0.210 821 A C 1.188 178.768 177.584 -0.007 0.000 1.179 821 A CA 0.519 52.553 52.037 -0.005 0.000 0.827 821 A CB 0.141 19.140 19.000 -0.002 0.000 0.856 821 A HN 0.377 nan 8.150 nan 0.000 0.488 822 G N -0.512 108.290 108.800 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 -0.237 174.671 174.900 0.013 0.000 1.089 822 G CA 0.541 45.644 45.100 0.004 0.000 0.939 822 G HN 0.497 nan 8.290 nan 0.000 0.499 823 L N -1.339 119.904 121.223 0.033 0.000 2.333 823 L HA 0.550 4.890 4.340 -0.000 0.000 0.263 823 L C 1.077 178.005 176.870 0.096 0.000 1.014 823 L CA -1.321 53.557 54.840 0.062 0.000 0.820 823 L CB 1.619 43.722 42.059 0.073 0.000 1.352 823 L HN -0.011 nan 8.230 nan 0.000 0.421 824 Q N 0.416 120.309 119.800 0.155 0.000 2.259 824 Q HA 0.213 4.552 4.340 -0.000 0.000 0.201 824 Q C -0.021 176.117 176.000 0.230 0.000 0.938 824 Q CA 0.667 56.578 55.803 0.179 0.000 0.872 824 Q CB 0.193 29.062 28.738 0.218 0.000 0.971 824 Q HN 0.332 nan 8.270 nan 0.000 0.494 825 F N 3.524 123.484 119.950 0.017 0.000 2.518 825 F HA 0.100 4.627 4.527 -0.000 0.000 0.359 825 F C -1.592 174.221 175.800 0.022 0.000 1.118 825 F CA -2.283 55.730 58.000 0.021 0.000 1.287 825 F CB 0.126 39.141 39.000 0.025 0.000 1.132 825 F HN -0.059 nan 8.300 nan 0.000 0.587 826 P HA 0.027 nan 4.420 nan 0.000 0.268 826 P C 0.593 177.944 177.300 0.085 0.000 1.282 826 P CA 0.246 63.370 63.100 0.040 0.000 0.880 826 P CB 0.797 32.484 31.700 -0.022 0.000 0.971 827 V N 4.283 124.250 119.914 0.088 0.000 2.427 827 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 827 V C 2.717 178.875 176.094 0.108 0.000 1.051 827 V CA 2.649 65.004 62.300 0.092 0.000 1.048 827 V CB -1.352 30.509 31.823 0.064 0.000 0.666 827 V HN 0.589 nan 8.190 nan 0.000 0.456 828 G N -0.160 108.695 108.800 0.091 0.000 2.408 828 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 828 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 828 G C 1.687 176.648 174.900 0.102 0.000 1.150 828 G CA 0.955 46.120 45.100 0.108 0.000 0.776 828 G HN 0.462 nan 8.290 nan 0.000 0.542 829 R N -0.140 120.402 120.500 0.070 0.000 2.066 829 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 829 R C 2.561 178.907 176.300 0.076 0.000 1.131 829 R CA 1.313 57.444 56.100 0.051 0.000 0.955 829 R CB -0.568 29.745 30.300 0.021 0.000 0.851 829 R HN 0.173 nan 8.270 nan 0.000 0.432 830 V N 0.444 120.419 119.914 0.103 0.000 2.343 830 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 830 V C 2.205 178.394 176.094 0.159 0.000 1.051 830 V CA 2.187 64.559 62.300 0.121 0.000 1.036 830 V CB -0.737 31.166 31.823 0.134 0.000 0.654 830 V HN 0.503 nan 8.190 nan 0.000 0.451 831 H N 0.486 119.585 119.070 0.049 0.000 2.423 831 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 831 H C 2.367 177.724 175.328 0.049 0.000 1.075 831 H CA 2.043 58.119 56.048 0.045 0.000 1.342 831 H CB -0.108 29.678 29.762 0.040 0.000 1.395 831 H HN 0.318 nan 8.280 nan 0.000 0.530 832 R N -0.271 120.239 120.500 0.018 0.000 2.073 832 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 832 R C 2.251 178.550 176.300 -0.002 0.000 1.120 832 R CA 1.097 57.162 56.100 -0.059 0.000 0.967 832 R CB -0.139 30.150 30.300 -0.017 0.000 0.862 832 R HN 0.343 nan 8.270 nan 0.000 0.436 833 L N 0.839 122.093 121.223 0.052 0.000 2.131 833 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 833 L C 2.395 179.358 176.870 0.154 0.000 1.092 833 L CA 0.925 55.818 54.840 0.089 0.000 0.759 833 L CB -0.316 41.799 42.059 0.093 0.000 0.903 833 L HN 0.278 nan 8.230 nan 0.000 0.435 834 L N -0.645 120.663 121.223 0.142 0.000 2.017 834 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 834 L C 2.896 179.914 176.870 0.247 0.000 1.073 834 L CA 1.365 56.327 54.840 0.204 0.000 0.745 834 L CB -0.446 41.696 42.059 0.139 0.000 0.894 834 L HN 0.229 nan 8.230 nan 0.000 0.432 835 R N 0.534 121.088 120.500 0.089 0.000 2.080 835 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 835 R C 2.318 178.637 176.300 0.033 0.000 1.137 835 R CA 1.881 58.002 56.100 0.035 0.000 0.943 835 R CB -0.434 29.824 30.300 -0.069 0.000 0.846 835 R HN 0.426 nan 8.270 nan 0.000 0.431 836 K N 0.315 120.729 120.400 0.024 0.000 2.209 836 K HA -0.069 4.251 4.320 -0.000 0.000 0.204 836 K C 1.847 178.425 176.600 -0.036 0.000 1.048 836 K CA 1.762 58.048 56.287 -0.002 0.000 0.940 836 K CB -0.236 32.266 32.500 0.004 0.000 0.729 836 K HN 0.206 nan 8.250 nan 0.000 0.451 837 G N 1.070 109.867 108.800 -0.005 0.000 2.776 837 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.209 837 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.209 837 G C -0.378 174.129 174.900 -0.654 0.000 1.145 837 G CA -0.041 44.895 45.100 -0.274 0.000 0.791 837 G HN 0.517 nan 8.290 nan 0.000 0.530 838 N N -1.339 117.184 118.700 -0.295 0.000 2.614 838 N HA -0.197 4.543 4.740 -0.000 0.000 0.276 838 N C 0.073 175.391 175.510 -0.321 0.000 1.119 838 N CA 0.475 53.387 53.050 -0.230 0.000 0.742 838 N CB -1.134 37.238 38.487 -0.191 0.000 0.900 838 N HN 0.542 nan 8.380 nan 0.000 0.549 839 Y N -1.130 119.174 120.300 0.007 0.000 2.498 839 Y HA 0.558 5.108 4.550 -0.000 0.000 0.259 839 Y C 1.259 177.163 175.900 0.007 0.000 1.086 839 Y CA 0.577 58.682 58.100 0.008 0.000 1.287 839 Y CB 0.696 39.164 38.460 0.013 0.000 1.146 839 Y HN 0.440 nan 8.280 nan 0.000 0.523 840 A N -0.750 122.154 122.820 0.142 0.000 2.566 840 A HA 0.408 4.728 4.320 -0.000 0.000 0.290 840 A C 0.173 177.792 177.584 0.058 0.000 1.071 840 A CA -0.618 51.469 52.037 0.083 0.000 0.658 840 A CB 0.691 19.741 19.000 0.083 0.000 1.285 840 A HN -0.081 nan 8.150 nan 0.000 0.427 841 E N 0.353 120.576 120.200 0.039 0.000 2.051 841 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 841 E C 0.391 177.014 176.600 0.038 0.000 0.991 841 E CA 1.285 57.702 56.400 0.029 0.000 0.799 841 E CB -0.019 29.694 29.700 0.022 0.000 0.748 841 E HN 0.539 nan 8.360 nan 0.000 0.449 842 R N -0.379 120.149 120.500 0.047 0.000 2.832 842 R HA 0.578 4.918 4.340 -0.000 0.000 0.271 842 R C -0.822 175.525 176.300 0.079 0.000 0.996 842 R CA -0.664 55.471 56.100 0.057 0.000 0.977 842 R CB 2.337 32.665 30.300 0.047 0.000 1.168 842 R HN -0.201 nan 8.270 nan 0.000 0.482 843 V N 1.288 121.269 119.914 0.112 0.000 2.447 843 V HA 0.348 4.468 4.120 -0.000 0.000 0.292 843 V C 0.413 176.600 176.094 0.154 0.000 1.021 843 V CA -0.945 61.446 62.300 0.152 0.000 0.850 843 V CB 1.635 33.605 31.823 0.244 0.000 1.005 843 V HN 0.981 nan 8.190 nan 0.000 0.426 844 G N 2.798 111.636 108.800 0.063 0.000 2.614 844 G HA2 0.401 4.361 3.960 -0.000 0.000 0.239 844 G HA3 0.401 4.361 3.960 -0.000 0.000 0.239 844 G C 1.056 175.908 174.900 -0.080 0.000 1.240 844 G CA 0.246 45.352 45.100 0.011 0.000 0.842 844 G HN 1.066 nan 8.290 nan 0.000 0.584 845 A N 0.814 123.565 122.820 -0.116 0.000 2.066 845 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 845 A C 2.425 179.911 177.584 -0.165 0.000 1.157 845 A CA 1.846 53.740 52.037 -0.237 0.000 0.670 845 A CB -0.326 18.594 19.000 -0.133 0.000 0.804 845 A HN 0.968 nan 8.150 nan 0.000 0.453 846 G N -0.913 107.842 108.800 -0.074 0.000 2.551 846 G HA2 0.191 4.151 3.960 -0.000 0.000 0.216 846 G HA3 0.191 4.151 3.960 -0.000 0.000 0.216 846 G C 1.556 176.465 174.900 0.015 0.000 1.137 846 G CA 1.004 46.096 45.100 -0.014 0.000 0.798 846 G HN 0.641 nan 8.290 nan 0.000 0.536 847 A N 2.084 124.887 122.820 -0.028 0.000 1.858 847 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 847 A C 0.974 178.571 177.584 0.022 0.000 1.190 847 A CA 1.919 53.949 52.037 -0.012 0.000 0.617 847 A CB -1.080 17.908 19.000 -0.020 0.000 0.827 847 A HN 0.384 nan 8.150 nan 0.000 0.443 848 P HA -0.054 nan 4.420 nan 0.000 0.219 848 P C 1.589 178.923 177.300 0.057 0.000 1.150 848 P CA 1.243 64.365 63.100 0.037 0.000 0.814 848 P CB -0.189 31.531 31.700 0.034 0.000 0.787 849 V N -0.564 119.368 119.914 0.030 0.000 2.295 849 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 849 V C 2.623 178.767 176.094 0.082 0.000 1.049 849 V CA 1.815 64.141 62.300 0.043 0.000 1.024 849 V CB -1.494 30.338 31.823 0.015 0.000 0.648 849 V HN 0.006 nan 8.190 nan 0.000 0.447 850 Y N -0.166 120.120 120.300 -0.023 0.000 2.145 850 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 850 Y C 2.365 178.256 175.900 -0.015 0.000 1.145 850 Y CA 1.749 59.835 58.100 -0.023 0.000 1.148 850 Y CB 0.016 38.459 38.460 -0.029 0.000 0.981 850 Y HN 0.236 nan 8.280 nan 0.000 0.507 851 L N 0.378 121.754 121.223 0.255 0.000 2.131 851 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 851 L C 2.253 179.195 176.870 0.120 0.000 1.092 851 L CA 2.013 56.949 54.840 0.159 0.000 0.759 851 L CB -0.952 41.153 42.059 0.076 0.000 0.903 851 L HN 0.228 nan 8.230 nan 0.000 0.435 852 A N -0.882 122.009 122.820 0.118 0.000 2.016 852 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 852 A C 2.404 180.003 177.584 0.024 0.000 1.162 852 A CA 1.153 53.272 52.037 0.135 0.000 0.662 852 A CB -0.810 18.299 19.000 0.181 0.000 0.812 852 A HN 0.521 nan 8.150 nan 0.000 0.450 853 A N -0.390 122.431 122.820 0.002 0.000 1.873 853 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 853 A C 2.177 179.721 177.584 -0.066 0.000 1.186 853 A CA 1.700 53.696 52.037 -0.070 0.000 0.616 853 A CB -0.858 18.059 19.000 -0.139 0.000 0.823 853 A HN 0.336 nan 8.150 nan 0.000 0.442 854 V N 0.277 120.193 119.914 0.004 0.000 2.343 854 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 854 V C 2.564 178.657 176.094 -0.002 0.000 1.051 854 V CA 1.818 64.163 62.300 0.075 0.000 1.036 854 V CB -0.731 31.183 31.823 0.153 0.000 0.654 854 V HN 0.548 nan 8.190 nan 0.000 0.451 855 L N -0.182 120.993 121.223 -0.081 0.000 2.017 855 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 855 L C 2.617 179.153 176.870 -0.558 0.000 1.073 855 L CA 2.146 56.880 54.840 -0.177 0.000 0.745 855 L CB -0.586 41.467 42.059 -0.010 0.000 0.894 855 L HN 0.448 nan 8.230 nan 0.000 0.432 856 E N -0.284 119.369 120.200 -0.911 0.000 2.077 856 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 856 E C 2.220 178.544 176.600 -0.460 0.000 0.989 856 E CA 1.302 56.977 56.400 -1.209 0.000 0.800 856 E CB -0.177 29.026 29.700 -0.828 0.000 0.746 856 E HN 0.454 nan 8.360 nan 0.000 0.452 857 Y N 1.194 121.300 120.300 -0.323 0.000 2.181 857 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 857 Y C 1.772 177.584 175.900 -0.147 0.000 1.146 857 Y CA 1.517 59.505 58.100 -0.186 0.000 1.164 857 Y CB -0.331 38.046 38.460 -0.137 0.000 0.982 857 Y HN 0.032 nan 8.280 nan 0.000 0.515 858 L N -0.153 120.776 121.223 -0.489 0.000 2.093 858 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 858 L C 2.695 179.366 176.870 -0.331 0.000 1.085 858 L CA 1.844 56.384 54.840 -0.500 0.000 0.755 858 L CB -1.005 40.909 42.059 -0.241 0.000 0.904 858 L HN 0.402 nan 8.230 nan 0.000 0.435 859 T N -2.273 112.131 114.554 -0.249 0.000 2.995 859 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 859 T C 1.829 176.459 174.700 -0.116 0.000 1.091 859 T CA 0.904 62.933 62.100 -0.118 0.000 1.128 859 T CB -0.052 68.826 68.868 0.017 0.000 0.891 859 T HN 0.289 nan 8.240 nan 0.000 0.492 860 A N 1.210 123.924 122.820 -0.177 0.000 1.929 860 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 860 A C 2.267 179.771 177.584 -0.133 0.000 1.176 860 A CA 1.712 53.681 52.037 -0.114 0.000 0.628 860 A CB -0.749 18.205 19.000 -0.077 0.000 0.816 860 A HN 0.570 nan 8.150 nan 0.000 0.444 861 E N 0.211 120.258 120.200 -0.255 0.000 2.047 861 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 861 E C 1.744 178.266 176.600 -0.130 0.000 0.987 861 E CA 1.402 57.669 56.400 -0.222 0.000 0.799 861 E CB -0.354 29.109 29.700 -0.395 0.000 0.752 861 E HN 0.567 nan 8.360 nan 0.000 0.449 862 I N -0.209 120.284 120.570 -0.128 0.000 2.315 862 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 862 I C 1.818 177.914 176.117 -0.036 0.000 1.117 862 I CA 0.800 62.059 61.300 -0.068 0.000 1.404 862 I CB 0.091 38.057 38.000 -0.056 0.000 1.071 862 I HN 0.181 nan 8.210 nan 0.000 0.419 863 L N 0.242 121.444 121.223 -0.035 0.000 2.179 863 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 863 L C 2.437 179.297 176.870 -0.016 0.000 1.096 863 L CA 0.797 55.631 54.840 -0.010 0.000 0.779 863 L CB -0.568 41.493 42.059 0.003 0.000 0.922 863 L HN 0.246 nan 8.230 nan 0.000 0.443 864 E N 1.177 121.360 120.200 -0.028 0.000 2.038 864 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 864 E C 2.138 178.724 176.600 -0.023 0.000 1.000 864 E CA 1.660 58.046 56.400 -0.023 0.000 0.803 864 E CB -0.284 29.402 29.700 -0.025 0.000 0.750 864 E HN 0.373 nan 8.360 nan 0.000 0.448 865 L N -0.324 120.884 121.223 -0.025 0.000 2.109 865 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 865 L C 2.512 179.373 176.870 -0.015 0.000 1.086 865 L CA 0.971 55.799 54.840 -0.020 0.000 0.760 865 L CB -0.517 41.531 42.059 -0.018 0.000 0.910 865 L HN 0.204 nan 8.230 nan 0.000 0.437 866 A N 0.376 123.194 122.820 -0.004 0.000 1.930 866 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 866 A C 2.408 179.973 177.584 -0.031 0.000 1.175 866 A CA 1.535 53.582 52.037 0.017 0.000 0.627 866 A CB -1.193 17.836 19.000 0.048 0.000 0.815 866 A HN 0.418 nan 8.150 nan 0.000 0.443 867 G N 0.165 108.945 108.800 -0.033 0.000 2.442 867 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 867 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 867 G C 1.372 176.219 174.900 -0.089 0.000 1.141 867 G CA 1.118 46.183 45.100 -0.059 0.000 0.763 867 G HN 0.538 nan 8.290 nan 0.000 0.554 868 N N 1.310 119.971 118.700 -0.066 0.000 2.142 868 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 868 N C 2.485 177.937 175.510 -0.097 0.000 1.023 868 N CA 1.253 54.264 53.050 -0.065 0.000 0.852 868 N CB -0.586 37.878 38.487 -0.039 0.000 0.998 868 N HN 0.308 nan 8.380 nan 0.000 0.424 869 A N 0.985 123.742 122.820 -0.106 0.000 1.933 869 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 869 A C 2.356 179.743 177.584 -0.329 0.000 1.175 869 A CA 1.819 53.780 52.037 -0.125 0.000 0.628 869 A CB -0.723 18.254 19.000 -0.038 0.000 0.814 869 A HN 0.316 nan 8.150 nan 0.000 0.444 870 A N -0.047 122.448 122.820 -0.540 0.000 1.858 870 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 870 A C 2.241 179.631 177.584 -0.323 0.000 1.190 870 A CA 1.790 53.340 52.037 -0.811 0.000 0.617 870 A CB -0.559 18.108 19.000 -0.556 0.000 0.827 870 A HN 0.569 nan 8.150 nan 0.000 0.443 871 R N -0.309 120.077 120.500 -0.191 0.000 2.103 871 R HA -0.204 4.135 4.340 -0.000 0.000 0.242 871 R C 1.402 177.654 176.300 -0.081 0.000 1.142 871 R CA 2.048 58.087 56.100 -0.103 0.000 0.960 871 R CB -0.448 29.809 30.300 -0.071 0.000 0.858 871 R HN 0.451 nan 8.270 nan 0.000 0.439 872 D N 0.295 120.644 120.400 -0.085 0.000 2.178 872 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 872 D C 0.666 176.946 176.300 -0.033 0.000 0.980 872 D CA 0.992 54.963 54.000 -0.048 0.000 0.842 872 D CB -0.249 40.528 40.800 -0.037 0.000 0.948 872 D HN 0.299 nan 8.370 nan 0.000 0.472 873 N N 0.816 119.489 118.700 -0.045 0.000 2.346 873 N HA 0.023 4.763 4.740 -0.000 0.000 0.225 873 N C -0.131 175.383 175.510 0.008 0.000 1.144 873 N CA 0.025 53.081 53.050 0.010 0.000 0.837 873 N CB 0.503 39.045 38.487 0.091 0.000 1.069 873 N HN 0.199 nan 8.380 nan 0.000 0.487 874 K N -0.148 120.242 120.400 -0.018 0.000 3.020 874 K HA -0.192 4.128 4.320 -0.000 0.000 0.266 874 K C -0.356 176.243 176.600 -0.003 0.000 1.067 874 K CA 0.987 57.267 56.287 -0.010 0.000 0.780 874 K CB -0.688 31.813 32.500 0.002 0.000 1.220 874 K HN 0.192 nan 8.250 nan 0.000 0.483 875 K N -0.631 119.761 120.400 -0.015 0.000 2.166 875 K HA 0.298 4.618 4.320 -0.000 0.000 0.245 875 K C 0.932 177.523 176.600 -0.016 0.000 0.967 875 K CA -0.611 55.685 56.287 0.015 0.000 0.863 875 K CB 1.644 34.208 32.500 0.106 0.000 1.107 875 K HN -0.142 nan 8.250 nan 0.000 0.436 876 T N 0.142 114.704 114.554 0.013 0.000 2.990 876 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 876 T C 0.268 174.982 174.700 0.022 0.000 1.039 876 T CA 0.375 62.478 62.100 0.005 0.000 1.036 876 T CB 0.300 69.173 68.868 0.009 0.000 0.994 876 T HN 0.261 nan 8.240 nan 0.000 0.489 877 R N 1.585 122.119 120.500 0.057 0.000 2.343 877 R HA 0.477 4.816 4.340 -0.000 0.000 0.320 877 R C -0.866 175.528 176.300 0.157 0.000 0.956 877 R CA -0.496 55.650 56.100 0.076 0.000 0.836 877 R CB 0.605 30.941 30.300 0.060 0.000 1.151 877 R HN 0.264 nan 8.270 nan 0.000 0.450 878 I N 6.894 127.557 120.570 0.154 0.000 2.618 878 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 878 I C 0.758 176.986 176.117 0.185 0.000 1.146 878 I CA 0.343 61.820 61.300 0.294 0.000 1.425 878 I CB 0.410 38.501 38.000 0.152 0.000 1.383 878 I HN 0.546 nan 8.210 nan 0.000 0.562 879 I N 4.243 124.865 120.570 0.086 0.000 3.170 879 I HA 0.494 4.664 4.170 -0.000 0.000 0.312 879 I C -2.289 173.739 176.117 -0.148 0.000 1.085 879 I CA -2.403 58.823 61.300 -0.123 0.000 0.999 879 I CB 1.299 39.157 38.000 -0.236 0.000 1.233 879 I HN 0.210 nan 8.210 nan 0.000 0.467 880 P HA -0.202 nan 4.420 nan 0.000 0.215 880 P C 1.525 178.772 177.300 -0.088 0.000 1.157 880 P CA 1.853 64.910 63.100 -0.072 0.000 0.874 880 P CB -0.069 31.597 31.700 -0.055 0.000 0.790 881 R N -0.639 119.765 120.500 -0.161 0.000 2.117 881 R HA -0.217 4.123 4.340 -0.000 0.000 0.243 881 R C 2.038 178.306 176.300 -0.054 0.000 1.143 881 R CA 1.879 57.904 56.100 -0.127 0.000 0.968 881 R CB -1.209 28.992 30.300 -0.165 0.000 0.863 881 R HN 0.349 nan 8.270 nan 0.000 0.444 882 H N -0.387 118.683 119.070 -0.001 0.000 2.389 882 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 882 H C 1.993 177.319 175.328 -0.004 0.000 1.081 882 H CA 1.372 57.419 56.048 -0.002 0.000 1.345 882 H CB 0.036 29.797 29.762 -0.002 0.000 1.393 882 H HN 0.149 nan 8.280 nan 0.000 0.520 883 L N 0.377 121.661 121.223 0.101 0.000 2.056 883 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 883 L C 2.680 179.570 176.870 0.034 0.000 1.078 883 L CA 1.246 56.118 54.840 0.053 0.000 0.749 883 L CB -0.309 41.767 42.059 0.030 0.000 0.901 883 L HN 0.288 nan 8.230 nan 0.000 0.433 884 Q N 0.688 120.502 119.800 0.023 0.000 2.084 884 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 884 Q C 2.182 178.196 176.000 0.022 0.000 0.978 884 Q CA 1.681 57.493 55.803 0.014 0.000 0.844 884 Q CB -0.301 28.439 28.738 0.003 0.000 0.898 884 Q HN 0.432 nan 8.270 nan 0.000 0.426 885 L N -0.053 121.194 121.223 0.039 0.000 2.042 885 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 885 L C 2.496 179.384 176.870 0.029 0.000 1.076 885 L CA 1.198 56.062 54.840 0.040 0.000 0.749 885 L CB -0.790 41.308 42.059 0.066 0.000 0.893 885 L HN 0.400 nan 8.230 nan 0.000 0.432 886 A N -0.636 122.203 122.820 0.032 0.000 1.898 886 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 886 A C 2.307 179.895 177.584 0.006 0.000 1.181 886 A CA 1.629 53.676 52.037 0.016 0.000 0.620 886 A CB -0.671 18.338 19.000 0.016 0.000 0.819 886 A HN 0.195 nan 8.150 nan 0.000 0.442 887 V N 0.135 120.054 119.914 0.008 0.000 2.255 887 V HA -0.176 3.944 4.120 -0.000 0.000 0.243 887 V C 2.631 178.727 176.094 0.003 0.000 1.038 887 V CA 1.862 64.163 62.300 0.001 0.000 1.008 887 V CB -0.740 31.084 31.823 0.002 0.000 0.645 887 V HN 0.426 nan 8.190 nan 0.000 0.449 888 R N 0.815 121.319 120.500 0.006 0.000 2.152 888 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 888 R C 1.729 178.033 176.300 0.006 0.000 1.117 888 R CA 0.793 56.896 56.100 0.006 0.000 0.981 888 R CB -1.166 29.139 30.300 0.007 0.000 0.870 888 R HN 0.516 nan 8.270 nan 0.000 0.451 889 N N 0.984 119.688 118.700 0.007 0.000 2.467 889 N HA -0.075 4.665 4.740 -0.000 0.000 0.184 889 N C -0.477 175.035 175.510 0.004 0.000 1.106 889 N CA 0.366 53.419 53.050 0.006 0.000 0.892 889 N CB 0.123 38.614 38.487 0.007 0.000 0.969 889 N HN 0.225 nan 8.380 nan 0.000 0.454 890 D N 0.184 120.585 120.400 0.002 0.000 2.349 890 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 890 D C 0.816 177.117 176.300 0.002 0.000 1.071 890 D CA -0.338 53.662 54.000 0.001 0.000 0.832 890 D CB 1.345 42.142 40.800 -0.004 0.000 1.086 890 D HN -0.096 nan 8.370 nan 0.000 0.504 891 E N 2.095 122.297 120.200 0.004 0.000 2.086 891 E HA -0.257 4.092 4.350 -0.000 0.000 0.200 891 E C 1.075 177.679 176.600 0.006 0.000 1.012 891 E CA 1.440 57.844 56.400 0.005 0.000 0.812 891 E CB 0.273 29.977 29.700 0.007 0.000 0.743 891 E HN 0.657 nan 8.360 nan 0.000 0.453 892 E N 0.264 120.469 120.200 0.007 0.000 2.072 892 E HA -0.123 4.226 4.350 -0.000 0.000 0.190 892 E C 2.333 178.935 176.600 0.004 0.000 0.982 892 E CA 0.566 56.972 56.400 0.009 0.000 0.803 892 E CB -0.056 29.654 29.700 0.017 0.000 0.755 892 E HN 0.248 nan 8.360 nan 0.000 0.453 893 L N 1.340 122.560 121.223 -0.004 0.000 2.046 893 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 893 L C 2.445 179.313 176.870 -0.004 0.000 1.077 893 L CA 1.038 55.871 54.840 -0.011 0.000 0.747 893 L CB -0.420 41.626 42.059 -0.021 0.000 0.896 893 L HN 0.159 nan 8.230 nan 0.000 0.432 894 N N 0.543 119.243 118.700 -0.001 0.000 2.069 894 N HA -0.272 4.468 4.740 -0.000 0.000 0.191 894 N C 1.811 177.322 175.510 0.003 0.000 1.031 894 N CA 1.683 54.734 53.050 0.002 0.000 0.852 894 N CB -0.024 38.465 38.487 0.003 0.000 1.018 894 N HN 0.145 nan 8.380 nan 0.000 0.423 895 K N -0.360 120.043 120.400 0.004 0.000 2.025 895 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 895 K C 1.952 178.556 176.600 0.006 0.000 1.049 895 K CA 1.083 57.373 56.287 0.006 0.000 0.933 895 K CB -0.362 32.143 32.500 0.008 0.000 0.714 895 K HN 0.218 nan 8.250 nan 0.000 0.438 896 L N 1.140 122.366 121.223 0.005 0.000 2.127 896 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 896 L C 1.126 177.999 176.870 0.005 0.000 1.089 896 L CA 1.664 56.507 54.840 0.006 0.000 0.757 896 L CB -0.009 42.052 42.059 0.003 0.000 0.899 896 L HN 0.204 nan 8.230 nan 0.000 0.434 897 L N -0.891 120.334 121.223 0.003 0.000 3.062 897 L HA 0.288 4.628 4.340 -0.000 0.000 0.255 897 L C 1.879 178.752 176.870 0.005 0.000 1.274 897 L CA 0.249 55.091 54.840 0.004 0.000 1.047 897 L CB -0.362 41.698 42.059 0.002 0.000 1.402 897 L HN 0.241 nan 8.230 nan 0.000 0.550 898 G N 0.317 109.120 108.800 0.005 0.000 2.448 898 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 898 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 898 G C 1.332 176.235 174.900 0.006 0.000 1.127 898 G CA 0.310 45.413 45.100 0.005 0.000 0.766 898 G HN 0.325 nan 8.290 nan 0.000 0.552 899 R N -0.272 120.232 120.500 0.006 0.000 2.748 899 R HA 0.367 4.707 4.340 -0.000 0.000 0.395 899 R C -1.154 175.150 176.300 0.007 0.000 1.128 899 R CA -0.109 55.995 56.100 0.007 0.000 1.042 899 R CB 1.288 31.593 30.300 0.008 0.000 1.392 899 R HN 0.134 nan 8.270 nan 0.000 0.582 900 V N 0.511 120.429 119.914 0.006 0.000 2.680 900 V HA 0.373 4.493 4.120 -0.000 0.000 0.309 900 V C 0.003 176.100 176.094 0.005 0.000 1.052 900 V CA -0.514 61.790 62.300 0.007 0.000 0.908 900 V CB 2.462 34.289 31.823 0.007 0.000 1.001 900 V HN 0.118 nan 8.190 nan 0.000 0.431 901 T N 5.510 120.066 114.554 0.005 0.000 2.786 901 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 901 T C -0.269 174.432 174.700 0.002 0.000 0.992 901 T CA -0.113 61.989 62.100 0.003 0.000 0.954 901 T CB 0.747 69.617 68.868 0.002 0.000 0.934 901 T HN 0.377 nan 8.240 nan 0.000 0.440 902 I N 3.296 123.866 120.570 0.000 0.000 2.301 902 I HA 0.394 4.563 4.170 -0.000 0.000 0.292 902 I C 1.059 177.173 176.117 -0.006 0.000 1.046 902 I CA -0.731 60.568 61.300 -0.002 0.000 1.282 902 I CB 0.760 38.759 38.000 -0.002 0.000 1.409 902 I HN 0.665 nan 8.210 nan 0.000 0.484 903 A N 6.022 128.838 122.820 -0.006 0.000 2.555 903 A HA 0.037 4.357 4.320 -0.000 0.000 0.233 903 A C 0.939 178.513 177.584 -0.015 0.000 1.060 903 A CA -0.008 52.023 52.037 -0.009 0.000 0.759 903 A CB 0.111 19.106 19.000 -0.007 0.000 0.995 903 A HN 0.816 nan 8.150 nan 0.000 0.506 904 Q N -0.441 119.349 119.800 -0.017 0.000 2.435 904 Q HA -0.220 4.120 4.340 -0.000 0.000 0.286 904 Q C 0.988 176.968 176.000 -0.034 0.000 1.229 904 Q CA 1.283 57.071 55.803 -0.026 0.000 0.884 904 Q CB -1.989 26.731 28.738 -0.030 0.000 1.245 904 Q HN 1.201 nan 8.270 nan 0.000 0.488 905 G N -1.266 107.519 108.800 -0.025 0.000 2.833 905 G HA2 0.381 4.341 3.960 -0.000 0.000 0.210 905 G HA3 0.381 4.341 3.960 -0.000 0.000 0.210 905 G C 0.855 175.744 174.900 -0.019 0.000 1.139 905 G CA 0.955 46.040 45.100 -0.025 0.000 0.771 905 G HN 0.877 nan 8.290 nan 0.000 0.535 906 G N -0.747 108.044 108.800 -0.015 0.000 2.645 906 G HA2 0.105 4.065 3.960 -0.000 0.000 0.246 906 G HA3 0.105 4.065 3.960 -0.000 0.000 0.246 906 G C 0.087 174.985 174.900 -0.004 0.000 1.322 906 G CA 0.692 45.786 45.100 -0.010 0.000 0.898 906 G HN 1.554 nan 8.290 nan 0.000 0.573 907 V N -2.689 117.224 119.914 -0.002 0.000 3.126 907 V HA 0.843 4.963 4.120 -0.000 0.000 0.314 907 V C 0.663 176.760 176.094 0.004 0.000 1.138 907 V CA -1.293 61.008 62.300 0.001 0.000 1.034 907 V CB 1.744 33.567 31.823 0.001 0.000 1.075 907 V HN 1.077 nan 8.190 nan 0.000 0.442 908 L N 1.870 123.097 121.223 0.006 0.000 2.380 908 L HA 0.415 4.755 4.340 -0.000 0.000 0.273 908 L C -2.083 174.791 176.870 0.007 0.000 1.138 908 L CA -1.305 53.540 54.840 0.008 0.000 0.832 908 L CB 0.662 42.726 42.059 0.008 0.000 1.124 908 L HN 0.528 nan 8.230 nan 0.000 0.454 909 P HA 0.083 nan 4.420 nan 0.000 0.263 909 P C -0.961 176.342 177.300 0.005 0.000 1.195 909 P CA 0.239 63.342 63.100 0.006 0.000 0.762 909 P CB 0.370 32.075 31.700 0.007 0.000 0.799 910 N N 3.208 121.910 118.700 0.004 0.000 2.976 910 N HA 0.209 4.949 4.740 -0.000 0.000 0.249 910 N C -1.743 173.769 175.510 0.003 0.000 1.258 910 N CA -0.216 52.837 53.050 0.004 0.000 0.864 910 N CB 0.422 38.911 38.487 0.004 0.000 1.551 910 N HN 0.122 nan 8.380 nan 0.000 0.607 911 I N 2.360 122.932 120.570 0.003 0.000 2.321 911 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 911 I C 0.353 176.471 176.117 0.002 0.000 0.998 911 I CA -0.899 60.402 61.300 0.003 0.000 1.227 911 I CB 1.395 39.396 38.000 0.002 0.000 1.368 911 I HN 0.274 nan 8.210 nan 0.000 0.466 912 Q N 3.973 123.774 119.800 0.002 0.000 2.286 912 Q HA 0.039 4.379 4.340 -0.000 0.000 0.290 912 Q C 1.218 177.219 176.000 0.002 0.000 1.049 912 Q CA 0.215 56.019 55.803 0.002 0.000 0.923 912 Q CB 0.813 29.552 28.738 0.002 0.000 1.183 912 Q HN 0.713 nan 8.270 nan 0.000 0.383 913 S N 1.956 117.657 115.700 0.002 0.000 2.369 913 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 913 S C 1.889 176.490 174.600 0.002 0.000 1.043 913 S CA 1.855 60.056 58.200 0.002 0.000 1.074 913 S CB -0.549 62.652 63.200 0.002 0.000 0.962 913 S HN 0.715 nan 8.310 nan 0.000 0.433 914 V N 0.724 120.639 119.914 0.002 0.000 2.794 914 V HA -0.107 4.012 4.120 -0.000 0.000 0.260 914 V C 1.597 177.692 176.094 0.001 0.000 1.103 914 V CA 1.601 63.902 62.300 0.001 0.000 1.125 914 V CB -1.066 30.758 31.823 0.001 0.000 0.702 914 V HN 0.493 nan 8.190 nan 0.000 0.494 915 L N -0.555 120.669 121.223 0.001 0.000 2.418 915 L HA 0.258 4.598 4.340 -0.000 0.000 0.218 915 L C 1.194 178.065 176.870 0.001 0.000 1.125 915 L CA 0.210 55.051 54.840 0.001 0.000 0.835 915 L CB -0.269 41.791 42.059 0.002 0.000 0.953 915 L HN 0.299 nan 8.230 nan 0.000 0.454 916 L N 1.160 122.384 121.223 0.002 0.000 2.436 916 L HA 0.211 4.551 4.340 -0.000 0.000 0.265 916 L C -1.441 175.429 176.870 0.001 0.000 1.168 916 L CA -1.564 53.277 54.840 0.002 0.000 0.815 916 L CB -0.060 42.000 42.059 0.002 0.000 1.109 916 L HN -0.054 nan 8.230 nan 0.000 0.462 917 P HA 0.237 nan 4.420 nan 0.000 0.307 917 P C -0.435 176.866 177.300 0.001 0.000 1.306 917 P CA -0.451 62.649 63.100 0.001 0.000 0.742 917 P CB 0.794 32.495 31.700 0.001 0.000 1.349 918 K N -1.679 118.721 120.400 0.001 0.000 1.705 918 K HA -0.167 4.153 4.320 -0.000 0.000 0.508 918 K C 0.065 176.665 176.600 0.001 0.000 1.840 918 K CA 1.576 57.864 56.287 0.001 0.000 0.816 918 K CB -1.167 31.333 32.500 0.001 0.000 1.348 918 K HN 0.798 nan 8.250 nan 0.000 0.681 919 K N 0.408 120.809 120.400 0.001 0.000 3.481 919 K HA 0.327 4.647 4.320 -0.000 0.000 0.166 919 K C -1.012 175.588 176.600 0.001 0.000 1.032 919 K CA -0.324 55.963 56.287 0.001 0.000 0.776 919 K CB 1.169 33.669 32.500 0.001 0.000 0.797 919 K HN 0.582 nan 8.250 nan 0.000 0.516 920 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