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 2zqe_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKEVDLRGLT VAEALLEVDQ ALEEARALGL STLRLLHGKG TGALRQAIRE DATA SEQUENCE ALRRDKRVES FADAPPGEGG HGVTVVALRP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.824 31.823 0.002 0.000 1.184 4 K N 3.292 123.692 120.400 0.000 0.000 2.491 4 K HA 0.161 4.482 4.320 0.000 0.000 0.279 4 K C -0.211 176.387 176.600 -0.003 0.000 1.026 4 K CA 0.521 56.808 56.287 -0.001 0.000 1.070 4 K CB 0.593 33.093 32.500 0.001 0.000 0.887 4 K HN 0.817 nan 8.250 nan 0.000 0.481 5 E N 3.476 123.672 120.200 -0.006 0.000 2.272 5 E HA 0.292 4.642 4.350 0.000 0.000 0.269 5 E C -1.669 174.924 176.600 -0.011 0.000 0.877 5 E CA -0.967 55.426 56.400 -0.012 0.000 0.755 5 E CB 1.789 31.479 29.700 -0.016 0.000 1.192 5 E HN 0.328 nan 8.360 nan 0.000 0.422 6 V N 3.524 123.430 119.914 -0.012 0.000 2.448 6 V HA 0.218 4.338 4.120 0.000 0.000 0.295 6 V C -0.504 175.584 176.094 -0.011 0.000 1.025 6 V CA -0.838 61.458 62.300 -0.008 0.000 0.859 6 V CB 1.677 33.498 31.823 -0.003 0.000 0.988 6 V HN 0.692 nan 8.190 nan 0.000 0.431 7 D N 4.156 124.552 120.400 -0.007 0.000 2.380 7 D HA 0.329 4.969 4.640 0.000 0.000 0.230 7 D C 0.513 176.816 176.300 0.005 0.000 1.154 7 D CA -0.070 53.926 54.000 -0.006 0.000 0.859 7 D CB 1.328 42.125 40.800 -0.006 0.000 1.045 7 D HN 0.463 nan 8.370 nan 0.000 0.495 8 L N 2.960 124.193 121.223 0.017 0.000 2.607 8 L HA 0.249 4.589 4.340 0.000 0.000 0.228 8 L C 1.191 178.083 176.870 0.038 0.000 1.123 8 L CA -0.205 54.654 54.840 0.032 0.000 0.890 8 L CB 0.016 42.109 42.059 0.058 0.000 1.103 8 L HN 0.046 nan 8.230 nan 0.000 0.468 9 R N 0.629 121.149 120.500 0.033 0.000 2.570 9 R HA 0.290 4.630 4.340 0.000 0.000 0.277 9 R C 1.212 177.525 176.300 0.022 0.000 1.039 9 R CA 0.814 56.934 56.100 0.034 0.000 1.065 9 R CB 0.240 30.555 30.300 0.025 0.000 0.964 9 R HN 0.258 nan 8.270 nan 0.000 0.428 10 G N 1.787 110.600 108.800 0.022 0.000 2.195 10 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 10 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 10 G C 0.102 175.009 174.900 0.011 0.000 0.984 10 G CA -0.412 44.696 45.100 0.014 0.000 0.633 10 G HN 0.406 nan 8.290 nan 0.000 0.525 11 L N 2.061 123.292 121.223 0.013 0.000 2.375 11 L HA 0.545 4.885 4.340 0.000 0.000 0.271 11 L C 1.649 178.521 176.870 0.004 0.000 1.107 11 L CA -0.291 54.554 54.840 0.008 0.000 0.806 11 L CB 1.069 43.133 42.059 0.008 0.000 1.146 11 L HN 0.381 nan 8.230 nan 0.000 0.447 12 T N -1.366 113.187 114.554 -0.000 0.000 2.748 12 T HA 0.079 4.429 4.350 0.000 0.000 0.304 12 T C 1.356 176.050 174.700 -0.010 0.000 1.041 12 T CA -0.803 61.294 62.100 -0.005 0.000 1.033 12 T CB 0.965 69.829 68.868 -0.006 0.000 0.995 12 T HN 0.276 nan 8.240 nan 0.000 0.536 13 V N 1.916 121.821 119.914 -0.016 0.000 2.282 13 V HA -0.221 3.900 4.120 0.000 0.000 0.249 13 V C 3.090 179.170 176.094 -0.023 0.000 1.057 13 V CA 2.532 64.817 62.300 -0.025 0.000 1.032 13 V CB -1.724 30.081 31.823 -0.030 0.000 0.645 13 V HN 1.096 nan 8.190 nan 0.000 0.447 14 A N -0.692 122.117 122.820 -0.018 0.000 1.902 14 A HA -0.255 4.065 4.320 0.000 0.000 0.217 14 A C 2.177 179.753 177.584 -0.013 0.000 1.181 14 A CA 1.971 53.999 52.037 -0.016 0.000 0.623 14 A CB -0.496 18.496 19.000 -0.012 0.000 0.818 14 A HN 0.639 nan 8.150 nan 0.000 0.443 15 E N -0.342 119.852 120.200 -0.010 0.000 2.077 15 E HA -0.092 4.258 4.350 0.000 0.000 0.193 15 E C 2.343 178.939 176.600 -0.007 0.000 0.989 15 E CA 0.908 57.304 56.400 -0.007 0.000 0.800 15 E CB -0.287 29.411 29.700 -0.003 0.000 0.746 15 E HN 0.615 nan 8.360 nan 0.000 0.452 16 A N 1.210 124.026 122.820 -0.007 0.000 1.877 16 A HA -0.170 4.150 4.320 0.000 0.000 0.216 16 A C 2.187 179.762 177.584 -0.014 0.000 1.186 16 A CA 1.093 53.126 52.037 -0.005 0.000 0.620 16 A CB -0.642 18.356 19.000 -0.005 0.000 0.822 16 A HN 0.141 nan 8.150 nan 0.000 0.443 17 L N -1.161 120.048 121.223 -0.023 0.000 2.093 17 L HA -0.154 4.186 4.340 0.000 0.000 0.208 17 L C 2.566 179.423 176.870 -0.022 0.000 1.085 17 L CA 1.080 55.902 54.840 -0.030 0.000 0.755 17 L CB -0.513 41.525 42.059 -0.035 0.000 0.904 17 L HN 0.467 nan 8.230 nan 0.000 0.435 18 L N 0.407 121.621 121.223 -0.016 0.000 2.012 18 L HA -0.239 4.101 4.340 0.000 0.000 0.210 18 L C 2.477 179.341 176.870 -0.010 0.000 1.073 18 L CA 1.906 56.739 54.840 -0.012 0.000 0.748 18 L CB -0.472 41.581 42.059 -0.009 0.000 0.891 18 L HN 0.183 nan 8.230 nan 0.000 0.431 19 E N -0.873 119.322 120.200 -0.008 0.000 2.106 19 E HA -0.138 4.213 4.350 0.000 0.000 0.192 19 E C 2.076 178.672 176.600 -0.007 0.000 0.984 19 E CA 1.528 57.925 56.400 -0.005 0.000 0.806 19 E CB -0.388 29.311 29.700 -0.001 0.000 0.750 19 E HN 0.341 nan 8.360 nan 0.000 0.458 20 V N 1.125 121.032 119.914 -0.011 0.000 2.343 20 V HA -0.261 3.859 4.120 0.000 0.000 0.247 20 V C 2.140 178.224 176.094 -0.017 0.000 1.051 20 V CA 2.178 64.469 62.300 -0.015 0.000 1.036 20 V CB -0.741 31.065 31.823 -0.028 0.000 0.654 20 V HN 0.387 nan 8.190 nan 0.000 0.451 21 D N -0.474 119.915 120.400 -0.018 0.000 2.104 21 D HA -0.257 4.383 4.640 0.000 0.000 0.194 21 D C 2.143 178.438 176.300 -0.009 0.000 0.994 21 D CA 1.766 55.757 54.000 -0.015 0.000 0.830 21 D CB -0.099 40.692 40.800 -0.014 0.000 0.959 21 D HN 0.393 nan 8.370 nan 0.000 0.452 22 Q N -0.022 119.774 119.800 -0.007 0.000 2.079 22 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 22 Q C 1.951 177.949 176.000 -0.004 0.000 0.974 22 Q CA 2.045 57.845 55.803 -0.005 0.000 0.840 22 Q CB -0.723 28.013 28.738 -0.004 0.000 0.898 22 Q HN 0.312 nan 8.270 nan 0.000 0.430 23 A N -0.056 122.762 122.820 -0.004 0.000 1.933 23 A HA -0.108 4.212 4.320 0.000 0.000 0.218 23 A C 2.094 179.677 177.584 -0.001 0.000 1.175 23 A CA 1.300 53.336 52.037 -0.002 0.000 0.628 23 A CB -0.692 18.307 19.000 -0.002 0.000 0.814 23 A HN 0.443 nan 8.150 nan 0.000 0.444 24 L N -1.059 120.162 121.223 -0.003 0.000 2.056 24 L HA -0.173 4.167 4.340 0.000 0.000 0.207 24 L C 2.638 179.509 176.870 0.001 0.000 1.078 24 L CA 1.632 56.471 54.840 -0.001 0.000 0.749 24 L CB -0.420 41.637 42.059 -0.004 0.000 0.901 24 L HN 0.413 nan 8.230 nan 0.000 0.433 25 E N 0.691 120.891 120.200 -0.001 0.000 2.058 25 E HA -0.240 4.110 4.350 0.000 0.000 0.194 25 E C 2.017 178.617 176.600 0.001 0.000 0.997 25 E CA 1.581 57.981 56.400 0.000 0.000 0.801 25 E CB 0.028 29.727 29.700 -0.001 0.000 0.746 25 E HN 0.409 nan 8.360 nan 0.000 0.450 26 E N -0.439 119.762 120.200 0.001 0.000 2.106 26 E HA -0.131 4.220 4.350 0.000 0.000 0.192 26 E C 2.027 178.628 176.600 0.002 0.000 0.984 26 E CA 0.811 57.212 56.400 0.001 0.000 0.806 26 E CB -0.178 29.522 29.700 0.000 0.000 0.750 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 A N 1.567 124.389 122.820 0.003 0.000 1.902 27 A HA -0.175 4.145 4.320 0.000 0.000 0.217 27 A C 2.077 179.664 177.584 0.005 0.000 1.181 27 A CA 1.168 53.208 52.037 0.005 0.000 0.623 27 A CB -0.320 18.683 19.000 0.006 0.000 0.818 27 A HN 0.057 nan 8.150 nan 0.000 0.443 28 R N -0.722 119.781 120.500 0.006 0.000 2.092 28 R HA -0.036 4.304 4.340 0.000 0.000 0.231 28 R C 2.457 178.760 176.300 0.005 0.000 1.119 28 R CA 1.055 57.159 56.100 0.006 0.000 0.970 28 R CB -0.431 29.873 30.300 0.007 0.000 0.864 28 R HN 0.519 nan 8.270 nan 0.000 0.440 29 A N 1.041 123.863 122.820 0.003 0.000 1.933 29 A HA -0.149 4.171 4.320 0.000 0.000 0.218 29 A C 1.949 179.535 177.584 0.003 0.000 1.175 29 A CA 1.060 53.099 52.037 0.003 0.000 0.628 29 A CB -0.265 18.736 19.000 0.002 0.000 0.814 29 A HN 0.200 nan 8.150 nan 0.000 0.444 30 L N -1.085 120.139 121.223 0.003 0.000 2.492 30 L HA 0.282 4.622 4.340 0.000 0.000 0.223 30 L C 1.455 178.327 176.870 0.003 0.000 1.132 30 L CA 1.333 56.175 54.840 0.003 0.000 0.850 30 L CB -0.463 41.597 42.059 0.003 0.000 0.966 30 L HN 0.737 nan 8.230 nan 0.000 0.454 31 G N -0.167 108.635 108.800 0.004 0.000 2.160 31 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 31 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 31 G C 0.195 175.098 174.900 0.005 0.000 1.022 31 G CA 0.366 45.469 45.100 0.005 0.000 0.741 31 G HN 0.311 nan 8.290 nan 0.000 0.508 32 L N 0.553 121.779 121.223 0.006 0.000 2.395 32 L HA 0.453 4.794 4.340 0.000 0.000 0.269 32 L C 1.920 178.796 176.870 0.009 0.000 1.133 32 L CA 0.137 54.981 54.840 0.007 0.000 0.812 32 L CB 1.375 43.438 42.059 0.007 0.000 1.125 32 L HN 0.350 nan 8.230 nan 0.000 0.452 33 S N -0.790 114.916 115.700 0.009 0.000 2.486 33 S HA 0.098 4.568 4.470 0.000 0.000 0.220 33 S C 0.614 175.224 174.600 0.016 0.000 1.011 33 S CA -0.100 58.107 58.200 0.012 0.000 0.921 33 S CB 0.259 63.465 63.200 0.010 0.000 0.785 33 S HN 0.711 nan 8.310 nan 0.000 0.517 34 T N 1.874 116.437 114.554 0.015 0.000 2.916 34 T HA 0.691 5.041 4.350 0.000 0.000 0.305 34 T C -1.843 172.866 174.700 0.016 0.000 1.119 34 T CA -0.578 61.533 62.100 0.018 0.000 1.008 34 T CB 1.993 70.871 68.868 0.016 0.000 1.129 34 T HN 0.240 nan 8.240 nan 0.000 0.480 35 L N 1.912 123.147 121.223 0.019 0.000 2.464 35 L HA 0.647 4.987 4.340 0.000 0.000 0.266 35 L C -1.169 175.709 176.870 0.013 0.000 0.965 35 L CA -0.522 54.326 54.840 0.013 0.000 0.833 35 L CB 1.803 43.869 42.059 0.013 0.000 1.296 35 L HN 0.558 nan 8.230 nan 0.000 0.405 36 R N 5.071 125.572 120.500 0.002 0.000 2.265 36 R HA 0.663 5.003 4.340 0.000 0.000 0.319 36 R C -1.179 175.108 176.300 -0.021 0.000 1.006 36 R CA -0.547 55.547 56.100 -0.009 0.000 0.880 36 R CB 1.133 31.422 30.300 -0.018 0.000 1.077 36 R HN 0.592 nan 8.270 nan 0.000 0.454 37 L N 5.023 126.227 121.223 -0.031 0.000 2.283 37 L HA 0.301 4.641 4.340 0.000 0.000 0.281 37 L C -0.650 176.125 176.870 -0.159 0.000 1.033 37 L CA -0.883 53.937 54.840 -0.034 0.000 0.848 37 L CB 1.079 43.164 42.059 0.044 0.000 1.226 37 L HN 0.323 nan 8.230 nan 0.000 0.429 38 L N 4.351 125.494 121.223 -0.133 0.000 2.334 38 L HA 0.230 4.571 4.340 0.000 0.000 0.286 38 L C 0.762 177.549 176.870 -0.139 0.000 1.108 38 L CA 0.350 55.074 54.840 -0.194 0.000 0.875 38 L CB -0.114 41.889 42.059 -0.094 0.000 1.246 38 L HN 0.564 nan 8.230 nan 0.000 0.439 39 H N 2.688 121.758 119.070 0.000 0.000 2.874 39 H HA 0.665 5.221 4.556 0.001 0.000 0.264 39 H C 0.832 176.164 175.328 0.006 0.000 1.007 39 H CA -0.336 55.710 56.048 -0.002 0.000 1.207 39 H CB -0.242 29.513 29.762 -0.011 0.000 1.487 39 H HN 0.716 nan 8.280 nan 0.000 0.505 40 G N 0.585 109.436 108.800 0.084 0.000 2.782 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.228 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.228 40 G C 0.107 175.134 174.900 0.211 0.000 1.372 40 G CA 0.044 45.209 45.100 0.110 0.000 0.862 40 G HN 0.416 nan 8.290 nan 0.000 0.547 41 K N -0.108 120.367 120.400 0.124 0.000 2.467 41 K HA 0.509 4.829 4.320 0.000 0.000 0.231 41 K C 2.145 178.792 176.600 0.077 0.000 1.065 41 K CA 0.798 57.154 56.287 0.116 0.000 1.004 41 K CB -0.659 31.892 32.500 0.086 0.000 1.309 41 K HN 2.076 nan 8.250 nan 0.000 0.462 42 G N 0.913 109.744 108.800 0.051 0.000 2.622 42 G HA2 -0.422 3.538 3.960 0.000 0.000 0.307 42 G HA3 -0.422 3.538 3.960 0.000 0.000 0.307 42 G C 1.052 175.969 174.900 0.028 0.000 1.226 42 G CA 1.493 46.614 45.100 0.034 0.000 0.997 42 G HN 0.477 nan 8.290 nan 0.000 0.551 43 T N -0.873 113.693 114.554 0.020 0.000 3.085 43 T HA 0.381 4.731 4.350 0.000 0.000 0.263 43 T C 2.669 177.375 174.700 0.011 0.000 1.127 43 T CA 1.760 63.868 62.100 0.013 0.000 1.103 43 T CB -0.100 68.771 68.868 0.005 0.000 0.921 43 T HN 2.771 nan 8.240 nan 0.000 0.510 44 G N 0.839 109.648 108.800 0.015 0.000 2.184 44 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 44 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 44 G C 1.243 176.119 174.900 -0.040 0.000 0.975 44 G CA 0.411 45.511 45.100 0.001 0.000 0.642 44 G HN 1.086 nan 8.290 nan 0.000 0.536 45 A N 0.132 122.933 122.820 -0.033 0.000 1.908 45 A HA 0.221 4.541 4.320 0.000 0.000 0.218 45 A C 2.476 180.011 177.584 -0.082 0.000 1.181 45 A CA 1.902 53.911 52.037 -0.046 0.000 0.627 45 A CB -0.345 18.638 19.000 -0.027 0.000 0.818 45 A HN 0.774 nan 8.150 nan 0.000 0.445 46 L N -1.218 119.948 121.223 -0.095 0.000 2.017 46 L HA -0.185 4.155 4.340 0.000 0.000 0.208 46 L C 2.816 179.481 176.870 -0.342 0.000 1.073 46 L CA 1.855 56.602 54.840 -0.154 0.000 0.745 46 L CB -0.625 41.387 42.059 -0.078 0.000 0.894 46 L HN 0.496 nan 8.230 nan 0.000 0.432 47 R N 0.401 120.609 120.500 -0.486 0.000 2.094 47 R HA -0.272 4.068 4.340 0.000 0.000 0.239 47 R C 2.358 178.470 176.300 -0.313 0.000 1.137 47 R CA 2.239 57.944 56.100 -0.659 0.000 0.943 47 R CB -0.268 29.822 30.300 -0.351 0.000 0.850 47 R HN 0.350 nan 8.270 nan 0.000 0.433 48 Q N -0.394 119.300 119.800 -0.176 0.000 2.050 48 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 48 Q C 1.948 177.879 176.000 -0.115 0.000 0.980 48 Q CA 1.979 57.718 55.803 -0.106 0.000 0.840 48 Q CB -0.166 28.536 28.738 -0.059 0.000 0.898 48 Q HN 0.499 nan 8.270 nan 0.000 0.424 49 A N 0.368 123.114 122.820 -0.122 0.000 1.898 49 A HA -0.145 4.176 4.320 0.000 0.000 0.216 49 A C 1.998 179.500 177.584 -0.136 0.000 1.181 49 A CA 1.289 53.263 52.037 -0.105 0.000 0.620 49 A CB -0.629 18.320 19.000 -0.085 0.000 0.819 49 A HN 0.485 nan 8.150 nan 0.000 0.442 50 I N -0.886 119.574 120.570 -0.183 0.000 2.179 50 I HA -0.275 3.896 4.170 0.000 0.000 0.242 50 I C 2.777 178.713 176.117 -0.301 0.000 1.088 50 I CA 1.441 62.617 61.300 -0.206 0.000 1.357 50 I CB -0.330 37.550 38.000 -0.198 0.000 1.051 50 I HN 0.272 nan 8.210 nan 0.000 0.409 51 R N 0.335 120.638 120.500 -0.328 0.000 2.091 51 R HA -0.237 4.103 4.340 0.000 0.000 0.238 51 R C 2.265 178.363 176.300 -0.336 0.000 1.136 51 R CA 1.705 57.514 56.100 -0.485 0.000 0.959 51 R CB -0.314 29.887 30.300 -0.165 0.000 0.856 51 R HN 0.250 nan 8.270 nan 0.000 0.437 52 E N 0.744 120.851 120.200 -0.155 0.000 2.072 52 E HA -0.121 4.229 4.350 0.000 0.000 0.191 52 E C 1.814 178.360 176.600 -0.090 0.000 0.985 52 E CA 1.493 57.849 56.400 -0.074 0.000 0.801 52 E CB -0.149 29.525 29.700 -0.044 0.000 0.750 52 E HN 0.330 nan 8.360 nan 0.000 0.452 53 A N 0.455 123.201 122.820 -0.124 0.000 1.908 53 A HA -0.156 4.164 4.320 0.000 0.000 0.218 53 A C 2.279 179.791 177.584 -0.119 0.000 1.181 53 A CA 1.508 53.483 52.037 -0.103 0.000 0.627 53 A CB -0.747 18.192 19.000 -0.102 0.000 0.818 53 A HN 0.349 nan 8.150 nan 0.000 0.445 54 L N -1.186 119.896 121.223 -0.236 0.000 2.093 54 L HA -0.161 4.179 4.340 0.000 0.000 0.208 54 L C 2.785 179.635 176.870 -0.034 0.000 1.085 54 L CA 1.164 55.857 54.840 -0.245 0.000 0.755 54 L CB -0.479 41.177 42.059 -0.671 0.000 0.904 54 L HN 0.355 nan 8.230 nan 0.000 0.435 55 R N 0.208 120.725 120.500 0.029 0.000 2.127 55 R HA -0.165 4.175 4.340 0.000 0.000 0.238 55 R C 2.085 178.435 176.300 0.084 0.000 1.134 55 R CA 1.329 57.533 56.100 0.173 0.000 0.975 55 R CB -0.260 30.135 30.300 0.158 0.000 0.865 55 R HN 0.390 nan 8.270 nan 0.000 0.447 56 R N -0.046 120.473 120.500 0.030 0.000 2.317 56 R HA 0.065 4.405 4.340 0.000 0.000 0.208 56 R C 0.047 176.355 176.300 0.014 0.000 0.914 56 R CA -0.010 56.102 56.100 0.018 0.000 1.060 56 R CB 0.265 30.567 30.300 0.002 0.000 1.015 56 R HN 0.050 nan 8.270 nan 0.000 0.498 57 D N 1.254 121.663 120.400 0.015 0.000 2.313 57 D HA 0.069 4.709 4.640 0.000 0.000 0.239 57 D C 0.189 176.503 176.300 0.024 0.000 1.142 57 D CA -0.053 53.953 54.000 0.010 0.000 0.847 57 D CB 1.142 41.938 40.800 -0.006 0.000 1.082 57 D HN -0.063 nan 8.370 nan 0.000 0.480 58 K N 2.226 122.637 120.400 0.018 0.000 2.515 58 K HA -0.024 4.296 4.320 0.000 0.000 0.196 58 K C 1.437 178.049 176.600 0.020 0.000 1.038 58 K CA 0.496 56.794 56.287 0.020 0.000 0.967 58 K CB 0.469 32.977 32.500 0.014 0.000 0.780 58 K HN 0.250 nan 8.250 nan 0.000 0.483 59 R N 0.288 120.800 120.500 0.019 0.000 2.299 59 R HA 0.062 4.402 4.340 0.000 0.000 0.197 59 R C 0.005 176.322 176.300 0.030 0.000 0.971 59 R CA 0.150 56.261 56.100 0.019 0.000 1.030 59 R CB 0.436 30.743 30.300 0.013 0.000 0.932 59 R HN -0.099 nan 8.270 nan 0.000 0.477 60 V N 0.931 120.871 119.914 0.044 0.000 2.394 60 V HA 0.074 4.194 4.120 0.000 0.000 0.282 60 V C 1.010 177.148 176.094 0.073 0.000 1.031 60 V CA -0.319 62.024 62.300 0.071 0.000 0.881 60 V CB 1.703 33.590 31.823 0.108 0.000 0.982 60 V HN 0.167 nan 8.190 nan 0.000 0.451 61 E N 3.329 123.568 120.200 0.063 0.000 2.042 61 E HA 0.027 4.377 4.350 0.000 0.000 0.189 61 E C 0.685 177.311 176.600 0.044 0.000 0.974 61 E CA 1.032 57.459 56.400 0.044 0.000 0.806 61 E CB 0.473 30.189 29.700 0.027 0.000 0.769 61 E HN 0.849 nan 8.360 nan 0.000 0.451 62 S N -1.271 114.466 115.700 0.061 0.000 2.588 62 S HA 0.551 5.022 4.470 0.000 0.000 0.269 62 S C -0.928 173.738 174.600 0.111 0.000 1.157 62 S CA -0.941 57.264 58.200 0.009 0.000 0.824 62 S CB 1.343 64.505 63.200 -0.064 0.000 1.126 62 S HN 0.283 nan 8.310 nan 0.000 0.464 63 F N -1.413 118.534 119.950 -0.005 0.000 2.668 63 F HA 1.014 5.541 4.527 -0.000 0.000 0.309 63 F C -0.812 174.981 175.800 -0.012 0.000 1.117 63 F CA -0.664 57.333 58.000 -0.005 0.000 0.951 63 F CB 1.168 40.167 39.000 -0.000 0.000 1.323 63 F HN 1.185 nan 8.300 nan 0.000 0.451 64 A N 0.828 123.758 122.820 0.183 0.000 2.608 64 A HA 0.516 4.836 4.320 0.000 0.000 0.292 64 A C -1.749 175.899 177.584 0.107 0.000 1.066 64 A CA -0.956 51.120 52.037 0.066 0.000 0.676 64 A CB 1.014 19.996 19.000 -0.029 0.000 1.277 64 A HN 0.783 nan 8.150 nan 0.000 0.413 65 D N 1.497 121.913 120.400 0.027 0.000 2.472 65 D HA 0.374 5.014 4.640 0.000 0.000 0.237 65 D C 0.914 177.232 176.300 0.030 0.000 1.141 65 D CA 1.148 55.143 54.000 -0.009 0.000 0.875 65 D CB 1.072 41.759 40.800 -0.188 0.000 1.192 65 D HN 0.844 nan 8.370 nan 0.000 0.450 66 A N 3.854 126.698 122.820 0.040 0.000 2.483 66 A HA 0.269 4.589 4.320 0.000 0.000 0.238 66 A C -1.968 175.652 177.584 0.060 0.000 1.070 66 A CA -0.817 51.243 52.037 0.037 0.000 0.770 66 A CB -0.211 18.800 19.000 0.019 0.000 1.008 66 A HN 0.356 nan 8.150 nan 0.000 0.497 67 P HA 0.224 nan 4.420 nan 0.000 0.272 67 P C -2.723 174.607 177.300 0.050 0.000 1.240 67 P CA -1.432 61.698 63.100 0.051 0.000 0.791 67 P CB -0.541 31.178 31.700 0.031 0.000 0.978 68 P HA 0.009 nan 4.420 nan 0.000 0.264 68 P C 1.009 178.321 177.300 0.021 0.000 1.193 68 P CA 1.190 64.310 63.100 0.032 0.000 0.763 68 P CB -0.218 31.495 31.700 0.021 0.000 0.810 69 G N 2.920 111.729 108.800 0.016 0.000 2.213 69 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 69 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 69 G C 0.456 175.361 174.900 0.009 0.000 0.991 69 G CA -0.122 44.984 45.100 0.010 0.000 0.629 69 G HN 0.563 nan 8.290 nan 0.000 0.517 70 E N -0.365 119.843 120.200 0.012 0.000 2.734 70 E HA 0.451 4.801 4.350 0.000 0.000 0.211 70 E C 1.449 178.051 176.600 0.004 0.000 0.991 70 E CA 0.429 56.833 56.400 0.007 0.000 1.065 70 E CB 0.619 30.324 29.700 0.008 0.000 1.047 70 E HN 1.239 nan 8.360 nan 0.000 0.470 71 G N 0.317 109.122 108.800 0.008 0.000 2.316 71 G HA2 -0.215 3.745 3.960 0.000 0.000 0.203 71 G HA3 -0.215 3.745 3.960 0.000 0.000 0.203 71 G C 0.834 175.753 174.900 0.031 0.000 0.999 71 G CA -0.258 44.842 45.100 0.001 0.000 0.649 71 G HN 0.668 nan 8.290 nan 0.000 0.489 72 G N 0.285 109.122 108.800 0.061 0.000 2.594 72 G HA2 -0.378 3.582 3.960 0.000 0.000 0.297 72 G HA3 -0.378 3.582 3.960 0.000 0.000 0.297 72 G C 0.555 175.577 174.900 0.205 0.000 1.273 72 G CA 0.925 46.105 45.100 0.134 0.000 0.974 72 G HN 1.099 nan 8.290 nan 0.000 0.552 73 H N 1.644 120.744 119.070 0.049 0.000 2.563 73 H HA 0.144 4.701 4.556 0.000 0.000 0.272 73 H C 2.465 177.881 175.328 0.146 0.000 1.005 73 H CA 0.520 56.626 56.048 0.096 0.000 1.171 73 H CB -0.095 29.718 29.762 0.085 0.000 1.351 73 H HN 0.580 nan 8.280 nan 0.000 0.602 74 G N 0.617 109.509 108.800 0.154 0.000 2.880 74 G HA2 0.122 4.082 3.960 0.000 0.000 0.209 74 G HA3 0.122 4.082 3.960 0.000 0.000 0.209 74 G C 0.265 174.955 174.900 -0.350 0.000 1.157 74 G CA 0.074 45.190 45.100 0.026 0.000 0.779 74 G HN 0.029 nan 8.290 nan 0.000 0.539 75 V N 0.519 120.282 119.914 -0.252 0.000 2.638 75 V HA 0.422 4.542 4.120 0.000 0.000 0.306 75 V C -0.558 175.454 176.094 -0.136 0.000 1.052 75 V CA -0.661 61.437 62.300 -0.336 0.000 0.885 75 V CB 2.053 33.788 31.823 -0.147 0.000 0.999 75 V HN 0.010 nan 8.190 nan 0.000 0.424 76 T N 4.183 118.690 114.554 -0.078 0.000 2.749 76 T HA 0.493 4.843 4.350 0.000 0.000 0.287 76 T C -0.237 174.500 174.700 0.063 0.000 0.970 76 T CA -0.284 61.882 62.100 0.110 0.000 0.980 76 T CB 1.331 70.321 68.868 0.203 0.000 0.924 76 T HN 0.364 nan 8.240 nan 0.000 0.456 77 V N 4.828 124.794 119.914 0.086 0.000 2.364 77 V HA 0.345 4.465 4.120 0.000 0.000 0.272 77 V C 0.083 176.244 176.094 0.112 0.000 1.036 77 V CA -0.685 61.656 62.300 0.069 0.000 0.880 77 V CB 1.258 33.109 31.823 0.047 0.000 0.991 77 V HN 0.665 nan 8.190 nan 0.000 0.460 78 V N 4.418 124.386 119.914 0.090 0.000 2.398 78 V HA 0.672 4.793 4.120 0.000 0.000 0.286 78 V C 0.535 176.674 176.094 0.076 0.000 1.026 78 V CA -0.603 61.764 62.300 0.112 0.000 0.868 78 V CB 1.606 33.475 31.823 0.076 0.000 0.982 78 V HN 0.947 nan 8.190 nan 0.000 0.443 79 A N 6.480 129.348 122.820 0.080 0.000 2.276 79 A HA 0.746 5.066 4.320 0.000 0.000 0.300 79 A C -0.394 177.220 177.584 0.050 0.000 1.235 79 A CA -0.359 51.708 52.037 0.050 0.000 0.867 79 A CB 0.088 19.110 19.000 0.035 0.000 1.137 79 A HN 0.824 nan 8.150 nan 0.000 0.527 80 L N 2.488 123.732 121.223 0.036 0.000 2.375 80 L HA 0.411 4.752 4.340 0.000 0.000 0.271 80 L C 0.893 177.778 176.870 0.025 0.000 1.107 80 L CA -0.543 54.315 54.840 0.031 0.000 0.806 80 L CB 0.871 42.944 42.059 0.023 0.000 1.146 80 L HN 0.726 nan 8.230 nan 0.000 0.447 81 R N 2.584 123.099 120.500 0.024 0.000 2.537 81 R HA 0.177 4.517 4.340 0.000 0.000 0.280 81 R C -2.023 174.285 176.300 0.014 0.000 1.058 81 R CA -1.234 54.877 56.100 0.018 0.000 1.057 81 R CB 0.247 30.558 30.300 0.018 0.000 0.973 81 R HN 0.398 nan 8.270 nan 0.000 0.438 82 P HA 0.000 nan 4.420 nan 0.000 0.216 82 P CA 0.000 63.105 63.100 0.008 0.000 0.800 82 P CB 0.000 31.704 31.700 0.007 0.000 0.726