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 1uvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITcGQVNSAV GPcLTYARGG AGPSAAccSG VRSLKAAAST TADRRTAcNc DATA SEQUENCE LKNAARGIKG LNAGNAASIP SKcGVSVPYT ISASIDcSRV S 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.123 176.117 0.009 0.000 1.063 1 I CA 0.000 61.307 61.300 0.011 0.000 1.566 1 I CB 0.000 38.010 38.000 0.016 0.000 1.214 2 T N -0.775 113.785 114.554 0.009 0.000 2.908 2 T HA 0.427 4.777 4.350 0.000 0.000 0.290 2 T C 0.950 175.655 174.700 0.009 0.000 1.034 2 T CA -0.572 61.532 62.100 0.007 0.000 1.010 2 T CB 1.836 70.708 68.868 0.006 0.000 1.068 2 T HN 0.657 nan 8.240 nan 0.000 0.481 3 c N 1.608 120.212 118.600 0.007 0.000 2.419 3 c HA 0.127 4.697 4.570 0.000 0.000 0.281 3 c C 2.944 177.039 174.090 0.009 0.000 1.336 3 c CA 1.087 57.420 56.329 0.008 0.000 1.770 3 c CB -1.675 40.837 42.510 0.004 0.000 1.929 3 c HN 1.086 nan 8.230 nan 0.000 0.509 4 G N 0.006 108.810 108.800 0.008 0.000 2.421 4 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 4 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 4 G C 1.536 176.442 174.900 0.010 0.000 1.171 4 G CA 0.578 45.682 45.100 0.008 0.000 0.775 4 G HN 0.667 nan 8.290 nan 0.000 0.543 5 Q N -0.201 119.605 119.800 0.010 0.000 2.170 5 Q HA -0.022 4.318 4.340 0.000 0.000 0.203 5 Q C 2.786 178.795 176.000 0.015 0.000 0.976 5 Q CA 1.075 56.885 55.803 0.011 0.000 0.858 5 Q CB -0.159 28.585 28.738 0.011 0.000 0.907 5 Q HN 0.396 nan 8.270 nan 0.000 0.433 6 V N 1.563 121.487 119.914 0.017 0.000 2.307 6 V HA -0.231 3.889 4.120 0.000 0.000 0.245 6 V C 1.642 177.749 176.094 0.022 0.000 1.045 6 V CA 1.732 64.046 62.300 0.022 0.000 1.024 6 V CB -0.521 31.317 31.823 0.025 0.000 0.651 6 V HN 0.378 nan 8.190 nan 0.000 0.449 7 N N 0.245 118.956 118.700 0.018 0.000 2.289 7 N HA -0.121 4.619 4.740 0.000 0.000 0.184 7 N C 2.048 177.568 175.510 0.017 0.000 1.016 7 N CA 1.609 54.669 53.050 0.017 0.000 0.872 7 N CB -0.354 38.141 38.487 0.013 0.000 0.973 7 N HN 0.384 nan 8.380 nan 0.000 0.433 8 S N 0.396 116.105 115.700 0.015 0.000 2.371 8 S HA 0.037 4.507 4.470 0.000 0.000 0.224 8 S C 2.048 176.657 174.600 0.015 0.000 1.029 8 S CA 0.904 59.112 58.200 0.013 0.000 0.978 8 S CB -0.190 63.016 63.200 0.011 0.000 0.833 8 S HN 0.492 nan 8.310 nan 0.000 0.466 9 A N 1.436 124.265 122.820 0.016 0.000 1.855 9 A HA -0.059 4.261 4.320 0.000 0.000 0.215 9 A C 2.325 179.921 177.584 0.021 0.000 1.191 9 A CA 1.840 53.887 52.037 0.017 0.000 0.613 9 A CB -0.940 18.071 19.000 0.018 0.000 0.829 9 A HN 0.564 nan 8.150 nan 0.000 0.442 10 V N -2.091 117.839 119.914 0.026 0.000 3.461 10 V HA 0.210 4.330 4.120 0.000 0.000 0.267 10 V C 2.128 178.242 176.094 0.033 0.000 1.186 10 V CA 1.028 63.347 62.300 0.032 0.000 1.154 10 V CB -1.382 30.465 31.823 0.041 0.000 0.802 10 V HN 0.431 nan 8.190 nan 0.000 0.474 11 G N 2.188 111.003 108.800 0.026 0.000 2.556 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 11 G C 0.275 175.192 174.900 0.028 0.000 1.156 11 G CA 1.485 46.599 45.100 0.025 0.000 0.766 11 G HN 0.661 nan 8.290 nan 0.000 0.583 12 P HA 0.013 nan 4.420 nan 0.000 0.231 12 P C 1.147 178.472 177.300 0.043 0.000 1.158 12 P CA 0.617 63.734 63.100 0.028 0.000 0.763 12 P CB -0.258 31.453 31.700 0.018 0.000 0.805 13 c N -0.901 117.731 118.600 0.054 0.000 2.618 13 c HA 0.127 4.697 4.570 0.000 0.000 0.264 13 c C 2.723 176.872 174.090 0.098 0.000 1.334 13 c CA -0.342 56.041 56.329 0.089 0.000 1.731 13 c CB -1.932 40.633 42.510 0.091 0.000 1.852 13 c HN 0.225 nan 8.230 nan 0.000 0.566 14 L N 1.055 122.316 121.223 0.063 0.000 1.978 14 L HA -0.262 4.078 4.340 0.000 0.000 0.218 14 L C 2.650 179.551 176.870 0.052 0.000 1.075 14 L CA 2.054 56.922 54.840 0.047 0.000 0.767 14 L CB -0.769 41.309 42.059 0.032 0.000 0.890 14 L HN 0.315 nan 8.230 nan 0.000 0.434 15 T N -1.458 113.136 114.554 0.065 0.000 2.720 15 T HA -0.275 4.075 4.350 0.000 0.000 0.268 15 T C 1.541 176.306 174.700 0.108 0.000 1.037 15 T CA 1.805 63.947 62.100 0.070 0.000 1.144 15 T CB -0.384 68.525 68.868 0.069 0.000 0.864 15 T HN 0.431 nan 8.240 nan 0.000 0.444 16 Y N 1.748 122.051 120.300 0.004 0.000 2.220 16 Y HA 0.201 4.751 4.550 0.001 0.000 0.291 16 Y C 2.428 178.331 175.900 0.005 0.000 1.129 16 Y CA 0.464 58.567 58.100 0.004 0.000 1.161 16 Y CB -0.773 37.689 38.460 0.003 0.000 0.997 16 Y HN 0.163 nan 8.280 nan 0.000 0.522 17 A N 0.430 123.228 122.820 -0.037 0.000 2.125 17 A HA -0.142 4.179 4.320 0.000 0.000 0.219 17 A C 2.025 179.535 177.584 -0.123 0.000 1.156 17 A CA 1.505 53.472 52.037 -0.116 0.000 0.671 17 A CB -0.477 18.516 19.000 -0.011 0.000 0.794 17 A HN 0.533 nan 8.150 nan 0.000 0.459 18 R N -1.628 118.822 120.500 -0.082 0.000 2.468 18 R HA 0.359 4.699 4.340 0.000 0.000 0.280 18 R C 1.068 177.324 176.300 -0.073 0.000 0.963 18 R CA 0.439 56.501 56.100 -0.062 0.000 1.083 18 R CB 0.327 30.613 30.300 -0.024 0.000 1.200 18 R HN 0.576 nan 8.270 nan 0.000 0.541 19 G N 0.379 109.103 108.800 -0.127 0.000 2.713 19 G HA2 -0.113 3.847 3.960 0.000 0.000 0.215 19 G HA3 -0.113 3.847 3.960 0.000 0.000 0.215 19 G C 0.268 175.156 174.900 -0.021 0.000 1.265 19 G CA -0.456 44.584 45.100 -0.100 0.000 1.204 19 G HN 0.533 nan 8.290 nan 0.000 0.545 20 G N 0.369 109.185 108.800 0.027 0.000 2.894 20 G HA2 0.305 4.265 3.960 0.000 0.000 0.562 20 G HA3 0.305 4.265 3.960 0.000 0.000 0.562 20 G C 0.840 175.834 174.900 0.156 0.000 1.424 20 G CA 1.679 46.824 45.100 0.075 0.000 0.958 20 G HN 2.436 nan 8.290 nan 0.000 0.555 21 A N -0.577 122.319 122.820 0.126 0.000 2.346 21 A HA 0.943 5.263 4.320 0.000 0.000 0.252 21 A C 1.311 178.978 177.584 0.139 0.000 1.089 21 A CA 1.454 53.563 52.037 0.121 0.000 0.797 21 A CB 0.534 19.565 19.000 0.052 0.000 1.047 21 A HN 2.978 nan 8.150 nan 0.000 0.494 22 G N -0.576 108.210 108.800 -0.023 0.000 2.334 22 G HA2 0.272 4.232 3.960 0.000 0.000 0.315 22 G HA3 0.272 4.232 3.960 0.000 0.000 0.315 22 G C -3.299 171.097 174.900 -0.840 0.000 1.284 22 G CA -0.297 44.643 45.100 -0.268 0.000 0.985 22 G HN 0.862 nan 8.290 nan 0.000 0.504 23 P HA 0.384 nan 4.420 nan 0.000 0.276 23 P C 0.594 177.759 177.300 -0.225 0.000 1.235 23 P CA 0.443 63.245 63.100 -0.497 0.000 0.772 23 P CB 1.218 32.692 31.700 -0.376 0.000 0.871 24 S N 2.105 117.739 115.700 -0.110 0.000 2.589 24 S HA 0.249 4.719 4.470 0.000 0.000 0.265 24 S C 1.645 176.212 174.600 -0.055 0.000 1.342 24 S CA -0.036 58.126 58.200 -0.064 0.000 1.005 24 S CB 0.444 63.629 63.200 -0.025 0.000 0.909 24 S HN 0.549 nan 8.310 nan 0.000 0.555 25 A N 2.023 124.818 122.820 -0.042 0.000 1.940 25 A HA 0.080 4.400 4.320 0.000 0.000 0.219 25 A C 2.413 179.984 177.584 -0.023 0.000 1.176 25 A CA 1.920 53.937 52.037 -0.034 0.000 0.631 25 A CB -1.701 17.284 19.000 -0.026 0.000 0.814 25 A HN 1.360 nan 8.150 nan 0.000 0.446 26 A N -0.901 121.909 122.820 -0.016 0.000 1.877 26 A HA -0.224 4.096 4.320 0.000 0.000 0.216 26 A C 2.453 180.035 177.584 -0.003 0.000 1.186 26 A CA 1.803 53.836 52.037 -0.007 0.000 0.620 26 A CB -1.501 17.498 19.000 -0.001 0.000 0.822 26 A HN 0.935 nan 8.150 nan 0.000 0.443 27 c N -0.854 117.744 118.600 -0.004 0.000 2.413 27 c HA -0.190 4.380 4.570 0.000 0.000 0.278 27 c C 2.848 176.936 174.090 -0.003 0.000 1.224 27 c CA 1.378 57.710 56.329 0.004 0.000 1.732 27 c CB -1.697 40.819 42.510 0.008 0.000 2.050 27 c HN 0.677 nan 8.230 nan 0.000 0.463 28 c N 0.504 119.092 118.600 -0.021 0.000 2.411 28 c HA -0.089 4.481 4.570 0.000 0.000 0.279 28 c C 3.227 177.308 174.090 -0.015 0.000 1.288 28 c CA 1.864 58.178 56.329 -0.024 0.000 1.764 28 c CB -1.801 40.684 42.510 -0.041 0.000 1.974 28 c HN 0.846 nan 8.230 nan 0.000 0.498 29 S N 0.524 116.216 115.700 -0.012 0.000 2.368 29 S HA -0.061 4.409 4.470 0.000 0.000 0.225 29 S C 2.010 176.609 174.600 -0.002 0.000 1.030 29 S CA 1.911 60.106 58.200 -0.008 0.000 0.999 29 S CB -0.504 62.692 63.200 -0.007 0.000 0.844 29 S HN 0.645 nan 8.310 nan 0.000 0.459 30 G N 0.869 109.670 108.800 0.002 0.000 2.418 30 G HA2 -0.134 3.826 3.960 0.000 0.000 0.217 30 G HA3 -0.134 3.826 3.960 0.000 0.000 0.217 30 G C 1.481 176.386 174.900 0.009 0.000 1.158 30 G CA 1.073 46.177 45.100 0.007 0.000 0.771 30 G HN 0.470 nan 8.290 nan 0.000 0.545 31 V N 0.708 120.626 119.914 0.007 0.000 2.392 31 V HA -0.230 3.890 4.120 0.000 0.000 0.249 31 V C 2.930 179.024 176.094 0.001 0.000 1.059 31 V CA 2.141 64.445 62.300 0.006 0.000 1.051 31 V CB -0.490 31.334 31.823 0.001 0.000 0.658 31 V HN 0.337 nan 8.190 nan 0.000 0.455 32 R N 0.641 121.139 120.500 -0.003 0.000 2.066 32 R HA -0.118 4.223 4.340 0.000 0.000 0.232 32 R C 2.665 178.964 176.300 -0.001 0.000 1.131 32 R CA 1.674 57.771 56.100 -0.005 0.000 0.955 32 R CB -0.556 29.739 30.300 -0.008 0.000 0.851 32 R HN 0.715 nan 8.270 nan 0.000 0.432 33 S N 1.295 116.996 115.700 0.002 0.000 2.368 33 S HA -0.147 4.323 4.470 0.000 0.000 0.225 33 S C 2.009 176.614 174.600 0.008 0.000 1.030 33 S CA 0.958 59.161 58.200 0.004 0.000 0.999 33 S CB -0.405 62.798 63.200 0.005 0.000 0.844 33 S HN 0.196 nan 8.310 nan 0.000 0.459 34 L N 1.931 123.161 121.223 0.012 0.000 2.046 34 L HA 0.089 4.429 4.340 0.000 0.000 0.208 34 L C 2.484 179.366 176.870 0.019 0.000 1.077 34 L CA 1.987 56.838 54.840 0.019 0.000 0.747 34 L CB -0.789 41.286 42.059 0.026 0.000 0.896 34 L HN 0.359 nan 8.230 nan 0.000 0.432 35 K N -0.729 119.677 120.400 0.011 0.000 2.057 35 K HA -0.124 4.196 4.320 0.000 0.000 0.207 35 K C 1.998 178.601 176.600 0.006 0.000 1.049 35 K CA 1.254 57.545 56.287 0.006 0.000 0.931 35 K CB -0.232 32.264 32.500 -0.007 0.000 0.714 35 K HN 0.434 nan 8.250 nan 0.000 0.440 36 A N 0.906 123.729 122.820 0.005 0.000 1.933 36 A HA -0.076 4.244 4.320 0.000 0.000 0.218 36 A C 2.293 179.882 177.584 0.008 0.000 1.175 36 A CA 1.754 53.793 52.037 0.004 0.000 0.628 36 A CB -0.770 18.232 19.000 0.003 0.000 0.814 36 A HN 0.477 nan 8.150 nan 0.000 0.444 37 A N 0.182 123.009 122.820 0.010 0.000 1.841 37 A HA 0.329 4.649 4.320 0.000 0.000 0.214 37 A C 1.779 179.372 177.584 0.015 0.000 1.195 37 A CA 1.254 53.298 52.037 0.012 0.000 0.611 37 A CB -1.136 17.872 19.000 0.014 0.000 0.835 37 A HN 1.242 nan 8.150 nan 0.000 0.443 38 A N 0.596 123.429 122.820 0.020 0.000 2.770 38 A HA 0.413 4.733 4.320 0.000 0.000 0.292 38 A C 0.926 178.523 177.584 0.021 0.000 1.604 38 A CA 0.428 52.480 52.037 0.025 0.000 1.271 38 A CB -0.537 18.486 19.000 0.038 0.000 1.075 38 A HN 0.372 nan 8.150 nan 0.000 0.573 39 S N 0.449 116.159 115.700 0.016 0.000 2.556 39 S HA 0.101 4.572 4.470 0.000 0.000 0.216 39 S C 0.938 175.547 174.600 0.014 0.000 0.970 39 S CA 0.517 58.725 58.200 0.013 0.000 0.912 39 S CB -0.016 63.190 63.200 0.010 0.000 0.790 39 S HN 0.963 nan 8.310 nan 0.000 0.504 40 T N -2.141 112.423 114.554 0.017 0.000 2.887 40 T HA 0.387 4.737 4.350 0.000 0.000 0.292 40 T C 0.957 175.670 174.700 0.021 0.000 1.087 40 T CA -0.495 61.615 62.100 0.016 0.000 1.009 40 T CB 1.274 70.149 68.868 0.013 0.000 1.203 40 T HN -0.172 nan 8.240 nan 0.000 0.518 41 T N 1.170 115.735 114.554 0.019 0.000 2.746 41 T HA -0.022 4.328 4.350 0.000 0.000 0.267 41 T C 2.352 177.064 174.700 0.019 0.000 1.039 41 T CA 1.713 63.826 62.100 0.022 0.000 1.142 41 T CB -0.848 68.030 68.868 0.017 0.000 0.866 41 T HN 0.827 nan 8.240 nan 0.000 0.444 42 A N 1.914 124.743 122.820 0.014 0.000 1.902 42 A HA -0.165 4.155 4.320 0.000 0.000 0.217 42 A C 2.110 179.702 177.584 0.013 0.000 1.181 42 A CA 1.893 53.936 52.037 0.010 0.000 0.623 42 A CB -0.689 18.316 19.000 0.007 0.000 0.818 42 A HN 0.355 nan 8.150 nan 0.000 0.443 43 D N -0.588 119.822 120.400 0.017 0.000 2.097 43 D HA -0.106 4.534 4.640 0.000 0.000 0.195 43 D C 2.187 178.505 176.300 0.030 0.000 0.989 43 D CA 1.153 55.165 54.000 0.020 0.000 0.827 43 D CB -0.359 40.453 40.800 0.020 0.000 0.966 43 D HN 0.412 nan 8.370 nan 0.000 0.456 44 R N 0.263 120.787 120.500 0.040 0.000 2.120 44 R HA 0.022 4.362 4.340 0.000 0.000 0.234 44 R C 2.336 178.671 176.300 0.058 0.000 1.123 44 R CA 0.755 56.895 56.100 0.067 0.000 0.975 44 R CB 0.023 30.370 30.300 0.078 0.000 0.866 44 R HN 0.176 nan 8.270 nan 0.000 0.446 45 R N -0.551 119.964 120.500 0.026 0.000 2.073 45 R HA -0.033 4.307 4.340 0.000 0.000 0.229 45 R C 2.176 178.465 176.300 -0.019 0.000 1.120 45 R CA 1.624 57.720 56.100 -0.006 0.000 0.967 45 R CB -0.264 30.031 30.300 -0.008 0.000 0.862 45 R HN 0.167 nan 8.270 nan 0.000 0.436 46 T N 1.089 115.641 114.554 -0.003 0.000 2.708 46 T HA -0.125 4.225 4.350 0.000 0.000 0.266 46 T C 1.987 176.687 174.700 0.000 0.000 1.037 46 T CA 1.401 63.499 62.100 -0.005 0.000 1.146 46 T CB -0.269 68.601 68.868 0.004 0.000 0.865 46 T HN 0.349 nan 8.240 nan 0.000 0.435 47 A N 0.488 123.320 122.820 0.021 0.000 1.908 47 A HA -0.179 4.141 4.320 0.000 0.000 0.218 47 A C 2.729 180.338 177.584 0.042 0.000 1.181 47 A CA 1.802 53.865 52.037 0.044 0.000 0.627 47 A CB -1.441 17.604 19.000 0.074 0.000 0.818 47 A HN 0.650 nan 8.150 nan 0.000 0.445 48 c N -0.281 118.319 118.600 0.000 0.000 2.446 48 c HA -0.069 4.501 4.570 0.000 0.000 0.277 48 c C 2.505 176.502 174.090 -0.155 0.000 1.275 48 c CA 1.392 57.627 56.329 -0.157 0.000 1.727 48 c CB -1.787 40.503 42.510 -0.367 0.000 2.010 48 c HN 0.714 nan 8.230 nan 0.000 0.486 49 N N -0.481 118.161 118.700 -0.097 0.000 2.188 49 N HA -0.104 4.636 4.740 0.000 0.000 0.184 49 N C 1.719 177.204 175.510 -0.043 0.000 1.018 49 N CA 1.897 54.903 53.050 -0.074 0.000 0.858 49 N CB -0.248 38.208 38.487 -0.052 0.000 0.989 49 N HN 0.549 nan 8.380 nan 0.000 0.426 50 c N 0.329 118.916 118.600 -0.022 0.000 2.446 50 c HA 0.007 4.577 4.570 0.000 0.000 0.277 50 c C 2.487 176.579 174.090 0.003 0.000 1.275 50 c CA 0.369 56.695 56.329 -0.005 0.000 1.727 50 c CB -1.140 41.374 42.510 0.007 0.000 2.010 50 c HN 0.445 nan 8.230 nan 0.000 0.486 51 L N 0.990 122.220 121.223 0.011 0.000 2.046 51 L HA -0.177 4.163 4.340 0.000 0.000 0.208 51 L C 2.696 179.573 176.870 0.011 0.000 1.077 51 L CA 1.651 56.511 54.840 0.033 0.000 0.747 51 L CB -0.779 41.331 42.059 0.085 0.000 0.896 51 L HN 0.392 nan 8.230 nan 0.000 0.432 52 K N 0.822 121.207 120.400 -0.025 0.000 2.044 52 K HA -0.254 4.067 4.320 0.000 0.000 0.210 52 K C 1.736 178.325 176.600 -0.018 0.000 1.049 52 K CA 2.320 58.585 56.287 -0.036 0.000 0.927 52 K CB -0.208 32.250 32.500 -0.070 0.000 0.713 52 K HN 0.433 nan 8.250 nan 0.000 0.443 53 N N -0.107 118.584 118.700 -0.016 0.000 2.106 53 N HA -0.139 4.601 4.740 0.000 0.000 0.188 53 N C 1.929 177.438 175.510 -0.002 0.000 1.029 53 N CA 0.921 53.966 53.050 -0.009 0.000 0.848 53 N CB -0.199 38.283 38.487 -0.009 0.000 1.007 53 N HN 0.295 nan 8.380 nan 0.000 0.423 54 A N 1.475 124.298 122.820 0.005 0.000 1.892 54 A HA -0.170 4.150 4.320 0.000 0.000 0.218 54 A C 2.345 179.935 177.584 0.010 0.000 1.188 54 A CA 2.017 54.060 52.037 0.010 0.000 0.631 54 A CB -1.083 17.928 19.000 0.019 0.000 0.822 54 A HN 0.374 nan 8.150 nan 0.000 0.447 55 A N -1.100 121.727 122.820 0.012 0.000 1.940 55 A HA -0.167 4.153 4.320 0.000 0.000 0.219 55 A C 2.213 179.798 177.584 0.002 0.000 1.176 55 A CA 1.482 53.525 52.037 0.010 0.000 0.631 55 A CB -0.471 18.538 19.000 0.015 0.000 0.814 55 A HN 0.417 nan 8.150 nan 0.000 0.446 56 R N -0.730 119.769 120.500 -0.001 0.000 2.189 56 R HA -0.092 4.248 4.340 0.000 0.000 0.223 56 R C 1.895 178.193 176.300 -0.003 0.000 1.092 56 R CA 1.041 57.139 56.100 -0.004 0.000 0.989 56 R CB -0.534 29.762 30.300 -0.007 0.000 0.876 56 R HN 0.524 nan 8.270 nan 0.000 0.457 57 G N -0.143 108.656 108.800 -0.001 0.000 3.042 57 G HA2 0.141 4.101 3.960 0.000 0.000 0.212 57 G HA3 0.141 4.101 3.960 0.000 0.000 0.212 57 G C 0.525 175.425 174.900 0.000 0.000 1.166 57 G CA -0.312 44.788 45.100 -0.000 0.000 0.767 57 G HN 0.072 nan 8.290 nan 0.000 0.546 58 I N 0.921 121.490 120.570 -0.001 0.000 2.331 58 I HA 0.236 4.406 4.170 0.000 0.000 0.292 58 I C 0.241 176.354 176.117 -0.006 0.000 0.998 58 I CA -0.696 60.603 61.300 -0.002 0.000 1.267 58 I CB 1.755 39.753 38.000 -0.003 0.000 1.386 58 I HN -0.126 nan 8.210 nan 0.000 0.476 59 K N 5.051 125.448 120.400 -0.006 0.000 2.322 59 K HA 0.307 4.627 4.320 0.000 0.000 0.283 59 K C 0.822 177.415 176.600 -0.012 0.000 1.042 59 K CA 0.272 56.555 56.287 -0.007 0.000 0.958 59 K CB 0.738 33.235 32.500 -0.005 0.000 0.984 59 K HN 0.902 nan 8.250 nan 0.000 0.473 60 G N 3.718 112.509 108.800 -0.014 0.000 2.246 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 60 G C -0.186 174.697 174.900 -0.029 0.000 1.055 60 G CA 0.141 45.229 45.100 -0.019 0.000 0.851 60 G HN 0.589 nan 8.290 nan 0.000 0.500 61 L N 0.603 121.810 121.223 -0.028 0.000 2.628 61 L HA 0.275 4.615 4.340 0.000 0.000 0.274 61 L C 0.651 177.489 176.870 -0.053 0.000 1.209 61 L CA 0.151 54.968 54.840 -0.038 0.000 0.930 61 L CB 0.140 42.183 42.059 -0.026 0.000 1.183 61 L HN 0.394 nan 8.230 nan 0.000 0.492 62 N N 3.702 122.352 118.700 -0.084 0.000 2.415 62 N HA 0.329 5.069 4.740 0.000 0.000 0.246 62 N C 1.093 176.543 175.510 -0.100 0.000 1.078 62 N CA 0.419 53.408 53.050 -0.103 0.000 0.942 62 N CB 1.193 39.584 38.487 -0.159 0.000 1.140 62 N HN 0.844 nan 8.380 nan 0.000 0.501 63 A N 3.598 126.380 122.820 -0.063 0.000 1.892 63 A HA -0.146 4.174 4.320 0.000 0.000 0.218 63 A C 2.038 179.591 177.584 -0.051 0.000 1.188 63 A CA 2.018 54.029 52.037 -0.044 0.000 0.631 63 A CB -1.472 17.513 19.000 -0.026 0.000 0.822 63 A HN 0.784 nan 8.150 nan 0.000 0.447 64 G N 0.183 108.947 108.800 -0.061 0.000 2.587 64 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 64 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 64 G C 1.363 176.216 174.900 -0.078 0.000 1.240 64 G CA 1.237 46.305 45.100 -0.053 0.000 0.794 64 G HN 0.563 nan 8.290 nan 0.000 0.580 65 N N 1.582 120.157 118.700 -0.208 0.000 2.036 65 N HA -0.161 4.579 4.740 0.000 0.000 0.195 65 N C 2.470 177.860 175.510 -0.200 0.000 1.037 65 N CA 1.719 54.503 53.050 -0.443 0.000 0.855 65 N CB -1.008 36.750 38.487 -1.215 0.000 1.033 65 N HN 0.358 nan 8.380 nan 0.000 0.423 66 A N 0.955 123.675 122.820 -0.167 0.000 1.927 66 A HA -0.098 4.222 4.320 0.000 0.000 0.220 66 A C 2.332 179.937 177.584 0.035 0.000 1.185 66 A CA 2.452 54.470 52.037 -0.032 0.000 0.639 66 A CB -0.989 17.992 19.000 -0.031 0.000 0.820 66 A HN 0.390 nan 8.150 nan 0.000 0.451 67 A N -0.292 122.541 122.820 0.022 0.000 2.066 67 A HA 0.076 4.396 4.320 0.000 0.000 0.218 67 A C 2.162 179.777 177.584 0.053 0.000 1.157 67 A CA 1.767 53.827 52.037 0.038 0.000 0.670 67 A CB -0.581 18.434 19.000 0.025 0.000 0.804 67 A HN 1.039 nan 8.150 nan 0.000 0.453 68 S N -1.026 114.726 115.700 0.087 0.000 2.577 68 S HA 0.241 4.711 4.470 0.000 0.000 0.219 68 S C 1.390 176.071 174.600 0.135 0.000 0.962 68 S CA 0.062 58.326 58.200 0.106 0.000 0.921 68 S CB -0.533 62.744 63.200 0.128 0.000 0.789 68 S HN 0.423 nan 8.310 nan 0.000 0.497 69 I N 2.095 122.761 120.570 0.159 0.000 2.252 69 I HA -0.029 4.141 4.170 0.000 0.000 0.245 69 I C -0.841 175.298 176.117 0.037 0.000 1.102 69 I CA 0.722 62.100 61.300 0.129 0.000 1.385 69 I CB -0.949 37.143 38.000 0.154 0.000 1.064 69 I HN 0.246 nan 8.210 nan 0.000 0.414 70 P HA -0.160 nan 4.420 nan 0.000 0.216 70 P C 1.895 179.184 177.300 -0.019 0.000 1.153 70 P CA 1.455 64.543 63.100 -0.019 0.000 0.848 70 P CB 0.044 31.714 31.700 -0.051 0.000 0.787 71 S N -0.355 115.341 115.700 -0.008 0.000 2.356 71 S HA -0.163 4.307 4.470 0.000 0.000 0.223 71 S C 1.779 176.370 174.600 -0.015 0.000 1.032 71 S CA 1.368 59.563 58.200 -0.009 0.000 1.005 71 S CB -0.713 62.489 63.200 0.003 0.000 0.867 71 S HN 0.044 nan 8.310 nan 0.000 0.449 72 K N -0.251 120.140 120.400 -0.015 0.000 2.283 72 K HA 0.046 4.366 4.320 0.000 0.000 0.202 72 K C 1.845 178.409 176.600 -0.060 0.000 1.048 72 K CA 0.975 57.234 56.287 -0.046 0.000 0.948 72 K CB -0.259 32.189 32.500 -0.086 0.000 0.742 72 K HN 0.402 nan 8.250 nan 0.000 0.458 73 c N 0.364 118.936 118.600 -0.047 0.000 2.697 73 c HA 0.179 4.749 4.570 0.000 0.000 0.267 73 c C 1.349 175.418 174.090 -0.034 0.000 1.278 73 c CA 0.231 56.533 56.329 -0.045 0.000 1.708 73 c CB -0.870 41.619 42.510 -0.036 0.000 1.860 73 c HN 0.756 nan 8.230 nan 0.000 0.589 74 G N 1.174 109.956 108.800 -0.031 0.000 2.160 74 G HA2 -0.153 3.807 3.960 0.000 0.000 0.244 74 G HA3 -0.153 3.807 3.960 0.000 0.000 0.244 74 G C -0.048 174.836 174.900 -0.026 0.000 1.022 74 G CA 0.605 45.690 45.100 -0.026 0.000 0.741 74 G HN 1.066 nan 8.290 nan 0.000 0.508 75 V N -3.313 116.584 119.914 -0.030 0.000 2.962 75 V HA 0.936 5.057 4.120 0.000 0.000 0.313 75 V C 0.110 176.176 176.094 -0.046 0.000 1.099 75 V CA -0.434 61.845 62.300 -0.035 0.000 0.971 75 V CB 1.987 33.789 31.823 -0.035 0.000 1.028 75 V HN 1.012 nan 8.190 nan 0.000 0.430 76 S N 1.317 116.984 115.700 -0.055 0.000 2.451 76 S HA 0.730 5.200 4.470 0.000 0.000 0.301 76 S C -0.904 173.626 174.600 -0.116 0.000 1.116 76 S CA -0.432 57.725 58.200 -0.071 0.000 1.093 76 S CB 1.358 64.526 63.200 -0.053 0.000 1.017 76 S HN 1.485 nan 8.310 nan 0.000 0.482 77 V N 7.968 127.781 119.914 -0.167 0.000 2.444 77 V HA 0.548 4.668 4.120 0.000 0.000 0.294 77 V C -1.484 174.415 176.094 -0.324 0.000 1.022 77 V CA -2.032 60.073 62.300 -0.326 0.000 0.850 77 V CB 1.832 33.390 31.823 -0.441 0.000 0.992 77 V HN 0.929 nan 8.190 nan 0.000 0.426 78 P HA -0.115 nan 4.420 nan 0.000 0.218 78 P C -0.129 177.151 177.300 -0.033 0.000 1.146 78 P CA 1.389 64.423 63.100 -0.110 0.000 0.813 78 P CB -0.123 31.581 31.700 0.006 0.000 0.778 79 Y N -1.164 119.140 120.300 0.007 0.000 2.567 79 Y HA 0.627 5.177 4.550 -0.000 0.000 0.333 79 Y C 0.513 176.418 175.900 0.008 0.000 1.106 79 Y CA -1.627 56.477 58.100 0.007 0.000 1.157 79 Y CB -0.009 38.454 38.460 0.006 0.000 1.277 79 Y HN -0.283 nan 8.280 nan 0.000 0.490 80 T N 0.657 115.327 114.554 0.194 0.000 2.889 80 T HA 0.483 4.833 4.350 0.000 0.000 0.291 80 T C -0.209 174.588 174.700 0.161 0.000 0.995 80 T CA -0.748 61.421 62.100 0.115 0.000 1.092 80 T CB 0.444 69.356 68.868 0.073 0.000 0.954 80 T HN 0.530 nan 8.240 nan 0.000 0.506 81 I N 4.150 124.788 120.570 0.113 0.000 2.371 81 I HA 0.416 4.586 4.170 0.000 0.000 0.290 81 I C 0.988 177.143 176.117 0.063 0.000 1.028 81 I CA 0.118 61.485 61.300 0.111 0.000 1.345 81 I CB 0.067 38.120 38.000 0.088 0.000 1.407 81 I HN 1.114 nan 8.210 nan 0.000 0.501 82 S N 4.840 120.572 115.700 0.053 0.000 3.407 82 S HA 0.612 5.083 4.470 0.000 0.000 0.315 82 S C 0.730 175.338 174.600 0.015 0.000 1.211 82 S CA 0.038 58.252 58.200 0.024 0.000 1.148 82 S CB 0.928 64.141 63.200 0.021 0.000 1.511 82 S HN 0.462 nan 8.310 nan 0.000 0.604 83 A N 1.166 123.989 122.820 0.005 0.000 1.841 83 A HA 0.501 4.821 4.320 0.000 0.000 0.214 83 A C 1.275 178.855 177.584 -0.006 0.000 1.195 83 A CA 1.743 53.779 52.037 -0.002 0.000 0.611 83 A CB -1.047 17.950 19.000 -0.005 0.000 0.835 83 A HN 1.315 nan 8.150 nan 0.000 0.443 84 S N -1.353 114.342 115.700 -0.009 0.000 2.547 84 S HA 0.594 5.064 4.470 0.000 0.000 0.281 84 S C -0.997 173.587 174.600 -0.027 0.000 1.118 84 S CA -0.609 57.577 58.200 -0.023 0.000 0.947 84 S CB 1.017 64.203 63.200 -0.024 0.000 1.053 84 S HN 0.431 nan 8.310 nan 0.000 0.482 85 I N 2.346 122.880 120.570 -0.060 0.000 2.910 85 I HA 0.490 4.660 4.170 0.000 0.000 0.310 85 I C -0.586 175.471 176.117 -0.101 0.000 1.043 85 I CA -0.703 60.552 61.300 -0.075 0.000 1.053 85 I CB 2.080 39.996 38.000 -0.140 0.000 1.242 85 I HN 0.750 nan 8.210 nan 0.000 0.452 86 D N 4.963 125.317 120.400 -0.077 0.000 2.713 86 D HA 0.074 4.714 4.640 0.000 0.000 0.229 86 D C 1.052 177.292 176.300 -0.100 0.000 1.136 86 D CA -0.137 53.823 54.000 -0.066 0.000 1.010 86 D CB -0.339 40.444 40.800 -0.028 0.000 1.084 86 D HN 0.518 nan 8.370 nan 0.000 0.495 87 c N 0.769 119.274 118.600 -0.158 0.000 2.422 87 c HA -0.083 4.487 4.570 0.000 0.000 0.308 87 c C 2.385 176.420 174.090 -0.092 0.000 1.511 87 c CA 0.226 56.444 56.329 -0.183 0.000 1.731 87 c CB -1.600 40.794 42.510 -0.193 0.000 1.581 87 c HN 0.453 nan 8.230 nan 0.000 0.596 88 S N 1.546 117.210 115.700 -0.060 0.000 2.436 88 S HA -0.092 4.378 4.470 0.000 0.000 0.228 88 S C 1.780 176.370 174.600 -0.017 0.000 1.014 88 S CA 0.830 59.010 58.200 -0.033 0.000 0.950 88 S CB -0.082 63.103 63.200 -0.025 0.000 0.784 88 S HN 0.809 nan 8.310 nan 0.000 0.504 89 R N 1.135 121.628 120.500 -0.011 0.000 2.334 89 R HA 0.315 4.655 4.340 0.000 0.000 0.216 89 R C 0.026 176.343 176.300 0.028 0.000 0.905 89 R CA -0.235 55.871 56.100 0.011 0.000 1.064 89 R CB -1.395 28.916 30.300 0.019 0.000 1.046 89 R HN 0.116 nan 8.270 nan 0.000 0.508 90 V N 1.374 121.303 119.914 0.025 0.000 2.599 90 V HA 0.105 4.225 4.120 0.000 0.000 0.300 90 V C 0.378 176.501 176.094 0.048 0.000 1.034 90 V CA 0.344 62.683 62.300 0.064 0.000 1.115 90 V CB 1.031 32.887 31.823 0.055 0.000 0.934 90 V HN 0.381 nan 8.190 nan 0.000 0.485 91 S N 0.000 115.734 115.700 0.057 0.000 2.498 91 S HA 0.000 4.470 4.470 0.000 0.000 0.327 91 S CA 0.000 58.223 58.200 0.039 0.000 1.107 91 S CB 0.000 63.219 63.200 0.031 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517