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 1uvb_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 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 0.678 115.233 114.554 0.001 0.000 2.944 2 T HA 0.397 4.752 4.350 0.008 0.000 0.284 2 T C 1.174 175.874 174.700 0.001 0.000 1.010 2 T CA -0.512 61.588 62.100 0.000 0.000 1.025 2 T CB 1.797 70.666 68.868 0.001 0.000 1.079 2 T HN 0.627 nan 8.240 nan 0.000 0.516 3 c N 1.080 119.680 118.600 -0.000 0.000 2.446 3 c HA 0.202 4.777 4.570 0.008 0.000 0.279 3 c C 2.970 177.060 174.090 0.001 0.000 1.366 3 c CA 0.795 57.124 56.329 -0.000 0.000 1.763 3 c CB -1.644 40.865 42.510 -0.002 0.000 1.929 3 c HN 1.083 nan 8.230 nan 0.000 0.509 4 G N -0.476 108.325 108.800 0.001 0.000 2.402 4 G HA2 -0.241 3.723 3.960 0.008 0.000 0.216 4 G HA3 -0.241 3.723 3.960 0.008 0.000 0.216 4 G C 1.555 176.457 174.900 0.003 0.000 1.162 4 G CA 0.519 45.620 45.100 0.002 0.000 0.777 4 G HN 0.613 nan 8.290 nan 0.000 0.539 5 Q N -0.491 119.311 119.800 0.003 0.000 2.170 5 Q HA -0.042 4.302 4.340 0.008 0.000 0.203 5 Q C 2.784 178.787 176.000 0.006 0.000 0.976 5 Q CA 1.120 56.926 55.803 0.005 0.000 0.858 5 Q CB -0.035 28.705 28.738 0.004 0.000 0.907 5 Q HN 0.410 nan 8.270 nan 0.000 0.433 6 V N 0.769 120.686 119.914 0.005 0.000 2.346 6 V HA -0.224 3.901 4.120 0.008 0.000 0.244 6 V C 1.597 177.696 176.094 0.008 0.000 1.037 6 V CA 1.773 64.077 62.300 0.007 0.000 1.029 6 V CB -0.561 31.265 31.823 0.004 0.000 0.663 6 V HN 0.432 nan 8.190 nan 0.000 0.454 7 N N 0.017 118.720 118.700 0.006 0.000 2.166 7 N HA -0.190 4.555 4.740 0.008 0.000 0.186 7 N C 2.062 177.577 175.510 0.009 0.000 1.019 7 N CA 1.431 54.486 53.050 0.007 0.000 0.856 7 N CB -0.141 38.349 38.487 0.005 0.000 0.993 7 N HN 0.392 nan 8.380 nan 0.000 0.426 8 S N 0.808 116.513 115.700 0.008 0.000 2.368 8 S HA -0.062 4.413 4.470 0.008 0.000 0.225 8 S C 2.064 176.670 174.600 0.010 0.000 1.030 8 S CA 1.146 59.351 58.200 0.008 0.000 0.999 8 S CB -0.152 63.051 63.200 0.006 0.000 0.844 8 S HN 0.392 nan 8.310 nan 0.000 0.459 9 A N 0.817 123.643 122.820 0.010 0.000 1.898 9 A HA -0.010 4.314 4.320 0.008 0.000 0.216 9 A C 2.206 179.800 177.584 0.016 0.000 1.181 9 A CA 1.852 53.896 52.037 0.012 0.000 0.620 9 A CB -0.793 18.215 19.000 0.012 0.000 0.819 9 A HN 1.000 nan 8.150 nan 0.000 0.442 10 V N -2.866 117.059 119.914 0.018 0.000 3.647 10 V HA 0.328 4.452 4.120 0.008 0.000 0.279 10 V C 1.970 178.079 176.094 0.025 0.000 1.314 10 V CA 0.770 63.084 62.300 0.024 0.000 1.125 10 V CB -0.846 30.992 31.823 0.025 0.000 0.907 10 V HN 0.355 nan 8.190 nan 0.000 0.434 11 G N 2.329 111.140 108.800 0.019 0.000 2.491 11 G HA2 -0.169 3.796 3.960 0.008 0.000 0.218 11 G HA3 -0.169 3.796 3.960 0.008 0.000 0.218 11 G C 0.297 175.210 174.900 0.023 0.000 1.180 11 G CA 1.458 46.569 45.100 0.018 0.000 0.774 11 G HN 0.640 nan 8.290 nan 0.000 0.562 12 P HA -0.006 nan 4.420 nan 0.000 0.228 12 P C 1.270 178.596 177.300 0.044 0.000 1.151 12 P CA 0.645 63.761 63.100 0.028 0.000 0.770 12 P CB -0.262 31.450 31.700 0.020 0.000 0.786 13 c N -1.069 117.562 118.600 0.051 0.000 2.500 13 c HA 0.046 4.621 4.570 0.008 0.000 0.273 13 c C 2.629 176.772 174.090 0.089 0.000 1.428 13 c CA -0.244 56.135 56.329 0.085 0.000 1.766 13 c CB -2.044 40.516 42.510 0.083 0.000 1.817 13 c HN 0.179 nan 8.230 nan 0.000 0.543 14 L N 1.983 123.239 121.223 0.054 0.000 1.997 14 L HA -0.228 4.117 4.340 0.008 0.000 0.216 14 L C 2.504 179.397 176.870 0.039 0.000 1.074 14 L CA 2.501 57.362 54.840 0.035 0.000 0.763 14 L CB -1.309 40.764 42.059 0.023 0.000 0.890 14 L HN 0.304 nan 8.230 nan 0.000 0.434 15 T N -1.359 113.229 114.554 0.056 0.000 2.597 15 T HA -0.317 4.038 4.350 0.008 0.000 0.267 15 T C 1.669 176.419 174.700 0.083 0.000 1.053 15 T CA 2.208 64.346 62.100 0.062 0.000 1.165 15 T CB -0.800 68.112 68.868 0.073 0.000 0.863 15 T HN 0.507 nan 8.240 nan 0.000 0.427 16 Y N 2.163 122.464 120.300 0.003 0.000 2.145 16 Y HA -0.016 4.537 4.550 0.005 0.000 0.286 16 Y C 2.608 178.510 175.900 0.003 0.000 1.145 16 Y CA 0.747 58.849 58.100 0.003 0.000 1.148 16 Y CB -1.084 37.378 38.460 0.003 0.000 0.981 16 Y HN 0.200 nan 8.280 nan 0.000 0.507 17 A N 0.614 123.380 122.820 -0.089 0.000 1.927 17 A HA -0.243 4.081 4.320 0.008 0.000 0.220 17 A C 2.199 179.677 177.584 -0.178 0.000 1.185 17 A CA 2.068 54.016 52.037 -0.149 0.000 0.639 17 A CB -0.612 18.366 19.000 -0.035 0.000 0.820 17 A HN 0.537 nan 8.150 nan 0.000 0.451 18 R N -2.155 118.278 120.500 -0.112 0.000 1.241 18 R HA 0.262 4.606 4.340 0.008 0.000 0.092 18 R C 2.191 178.420 176.300 -0.118 0.000 1.017 18 R CA 0.598 56.645 56.100 -0.089 0.000 1.983 18 R CB -0.659 29.616 30.300 -0.041 0.000 0.739 18 R HN 0.367 nan 8.270 nan 0.000 0.695 19 G N -0.102 108.660 108.800 -0.064 0.000 2.833 19 G HA2 0.108 4.072 3.960 0.008 0.000 0.210 19 G HA3 0.108 4.072 3.960 0.008 0.000 0.210 19 G C 0.529 175.427 174.900 -0.004 0.000 1.139 19 G CA 0.177 45.248 45.100 -0.049 0.000 0.771 19 G HN 0.512 nan 8.290 nan 0.000 0.535 20 G N 0.437 109.258 108.800 0.035 0.000 2.460 20 G HA2 0.405 4.370 3.960 0.008 0.000 0.230 20 G HA3 0.405 4.370 3.960 0.008 0.000 0.230 20 G C 0.256 175.295 174.900 0.231 0.000 1.248 20 G CA 0.432 45.602 45.100 0.116 0.000 0.863 20 G HN 0.670 nan 8.290 nan 0.000 0.549 21 A N 1.584 124.514 122.820 0.183 0.000 2.279 21 A HA 0.758 5.082 4.320 0.008 0.000 0.306 21 A C 0.985 178.639 177.584 0.116 0.000 1.300 21 A CA 0.575 52.726 52.037 0.190 0.000 0.925 21 A CB -0.211 18.845 19.000 0.093 0.000 1.152 21 A HN 2.654 nan 8.150 nan 0.000 0.544 22 G N 3.952 112.779 108.800 0.045 0.000 3.000 22 G HA2 -0.098 3.866 3.960 0.008 0.000 0.686 22 G HA3 -0.098 3.866 3.960 0.008 0.000 0.686 22 G C -2.311 172.267 174.900 -0.536 0.000 1.114 22 G CA -0.410 44.452 45.100 -0.397 0.000 0.902 22 G HN 0.753 nan 8.290 nan 0.000 0.564 23 P HA 0.302 nan 4.420 nan 0.000 0.267 23 P C 0.868 178.061 177.300 -0.178 0.000 1.205 23 P CA 0.464 63.313 63.100 -0.417 0.000 0.765 23 P CB 0.989 32.460 31.700 -0.382 0.000 0.828 24 S N 2.415 118.071 115.700 -0.073 0.000 2.587 24 S HA 0.202 4.677 4.470 0.008 0.000 0.260 24 S C 1.654 176.229 174.600 -0.040 0.000 1.353 24 S CA 0.034 58.209 58.200 -0.041 0.000 0.995 24 S CB 0.226 63.421 63.200 -0.007 0.000 0.912 24 S HN 0.540 nan 8.310 nan 0.000 0.568 25 A N 1.689 124.492 122.820 -0.029 0.000 1.902 25 A HA 0.149 4.474 4.320 0.008 0.000 0.217 25 A C 2.446 180.021 177.584 -0.015 0.000 1.181 25 A CA 1.809 53.831 52.037 -0.024 0.000 0.623 25 A CB -1.734 17.255 19.000 -0.018 0.000 0.818 25 A HN 1.370 nan 8.150 nan 0.000 0.443 26 A N -0.900 121.915 122.820 -0.009 0.000 1.883 26 A HA -0.242 4.082 4.320 0.008 0.000 0.217 26 A C 2.448 180.032 177.584 0.001 0.000 1.186 26 A CA 1.836 53.872 52.037 -0.002 0.000 0.624 26 A CB -1.488 17.514 19.000 0.003 0.000 0.822 26 A HN 0.909 nan 8.150 nan 0.000 0.444 27 c N -0.966 117.635 118.600 0.001 0.000 2.436 27 c HA -0.165 4.409 4.570 0.008 0.000 0.277 27 c C 2.882 176.972 174.090 0.001 0.000 1.241 27 c CA 1.276 57.610 56.329 0.009 0.000 1.721 27 c CB -1.740 40.781 42.510 0.018 0.000 2.043 27 c HN 0.680 nan 8.230 nan 0.000 0.472 28 c N 1.415 120.007 118.600 -0.015 0.000 2.429 28 c HA -0.082 4.493 4.570 0.008 0.000 0.277 28 c C 3.230 177.316 174.090 -0.007 0.000 1.262 28 c CA 1.873 58.192 56.329 -0.017 0.000 1.733 28 c CB -1.533 40.958 42.510 -0.033 0.000 2.010 28 c HN 0.883 nan 8.230 nan 0.000 0.483 29 S N 1.313 117.009 115.700 -0.007 0.000 2.368 29 S HA -0.061 4.414 4.470 0.008 0.000 0.225 29 S C 2.032 176.634 174.600 0.002 0.000 1.030 29 S CA 1.841 60.039 58.200 -0.003 0.000 0.999 29 S CB -0.959 62.239 63.200 -0.003 0.000 0.844 29 S HN 0.578 nan 8.310 nan 0.000 0.459 30 G N 1.254 110.057 108.800 0.005 0.000 2.418 30 G HA2 -0.111 3.854 3.960 0.008 0.000 0.217 30 G HA3 -0.111 3.854 3.960 0.008 0.000 0.217 30 G C 1.470 176.377 174.900 0.012 0.000 1.158 30 G CA 0.996 46.101 45.100 0.009 0.000 0.771 30 G HN 0.491 nan 8.290 nan 0.000 0.545 31 V N 0.724 120.646 119.914 0.012 0.000 2.343 31 V HA -0.208 3.916 4.120 0.008 0.000 0.247 31 V C 2.956 179.059 176.094 0.014 0.000 1.051 31 V CA 2.178 64.488 62.300 0.016 0.000 1.036 31 V CB -0.487 31.346 31.823 0.016 0.000 0.654 31 V HN 0.334 nan 8.190 nan 0.000 0.451 32 R N -0.099 120.407 120.500 0.009 0.000 2.066 32 R HA -0.112 4.233 4.340 0.008 0.000 0.232 32 R C 2.607 178.912 176.300 0.009 0.000 1.131 32 R CA 1.669 57.773 56.100 0.008 0.000 0.955 32 R CB -0.611 29.690 30.300 0.003 0.000 0.851 32 R HN 0.434 nan 8.270 nan 0.000 0.432 33 S N 1.346 117.051 115.700 0.008 0.000 2.370 33 S HA -0.151 4.324 4.470 0.008 0.000 0.226 33 S C 1.826 176.432 174.600 0.010 0.000 1.033 33 S CA 1.126 59.330 58.200 0.008 0.000 1.011 33 S CB -0.249 62.955 63.200 0.007 0.000 0.852 33 S HN 0.157 nan 8.310 nan 0.000 0.457 34 L N 1.944 123.174 121.223 0.013 0.000 2.093 34 L HA 0.009 4.354 4.340 0.008 0.000 0.208 34 L C 2.164 179.045 176.870 0.019 0.000 1.085 34 L CA 1.765 56.614 54.840 0.015 0.000 0.755 34 L CB -0.469 41.601 42.059 0.017 0.000 0.904 34 L HN 0.156 nan 8.230 nan 0.000 0.435 35 K N -0.674 119.739 120.400 0.020 0.000 2.057 35 K HA -0.122 4.202 4.320 0.008 0.000 0.206 35 K C 1.960 178.572 176.600 0.020 0.000 1.050 35 K CA 1.207 57.508 56.287 0.024 0.000 0.935 35 K CB -0.182 32.331 32.500 0.023 0.000 0.715 35 K HN 0.388 nan 8.250 nan 0.000 0.439 36 A N 0.976 123.805 122.820 0.014 0.000 1.972 36 A HA -0.068 4.256 4.320 0.008 0.000 0.219 36 A C 2.241 179.833 177.584 0.012 0.000 1.169 36 A CA 1.789 53.833 52.037 0.012 0.000 0.635 36 A CB -0.559 18.446 19.000 0.008 0.000 0.810 36 A HN 0.490 nan 8.150 nan 0.000 0.446 37 A N -0.405 122.422 122.820 0.012 0.000 1.930 37 A HA 0.472 4.797 4.320 0.008 0.000 0.215 37 A C 1.638 179.229 177.584 0.013 0.000 1.176 37 A CA 0.983 53.026 52.037 0.011 0.000 0.632 37 A CB -0.647 18.359 19.000 0.009 0.000 0.819 37 A HN 1.067 nan 8.150 nan 0.000 0.445 38 A N 1.149 123.979 122.820 0.017 0.000 2.915 38 A HA 0.439 4.764 4.320 0.008 0.000 0.292 38 A C 1.122 178.720 177.584 0.023 0.000 1.632 38 A CA 0.394 52.443 52.037 0.019 0.000 1.337 38 A CB -0.746 18.269 19.000 0.024 0.000 1.111 38 A HN 0.782 nan 8.150 nan 0.000 0.569 39 S N 0.557 116.269 115.700 0.019 0.000 2.577 39 S HA 0.215 4.689 4.470 0.008 0.000 0.219 39 S C 0.660 175.272 174.600 0.020 0.000 0.962 39 S CA 0.420 58.632 58.200 0.019 0.000 0.921 39 S CB -0.475 62.733 63.200 0.014 0.000 0.789 39 S HN 1.011 nan 8.310 nan 0.000 0.497 40 T N -3.562 111.004 114.554 0.021 0.000 2.865 40 T HA 0.466 4.821 4.350 0.008 0.000 0.294 40 T C 0.798 175.512 174.700 0.024 0.000 1.119 40 T CA -0.279 61.833 62.100 0.021 0.000 1.007 40 T CB 1.026 69.902 68.868 0.014 0.000 1.225 40 T HN -0.116 nan 8.240 nan 0.000 0.515 41 T N 1.074 115.642 114.554 0.024 0.000 2.746 41 T HA -0.006 4.349 4.350 0.008 0.000 0.267 41 T C 2.371 177.076 174.700 0.007 0.000 1.039 41 T CA 1.649 63.763 62.100 0.023 0.000 1.142 41 T CB -0.850 68.030 68.868 0.021 0.000 0.866 41 T HN 0.831 nan 8.240 nan 0.000 0.444 42 A N 2.090 124.913 122.820 0.005 0.000 1.908 42 A HA -0.178 4.147 4.320 0.008 0.000 0.218 42 A C 2.132 179.715 177.584 -0.002 0.000 1.181 42 A CA 1.742 53.779 52.037 -0.001 0.000 0.627 42 A CB -0.654 18.346 19.000 0.001 0.000 0.818 42 A HN 0.373 nan 8.150 nan 0.000 0.445 43 D N -0.704 119.698 120.400 0.004 0.000 2.178 43 D HA -0.109 4.536 4.640 0.008 0.000 0.201 43 D C 2.180 178.482 176.300 0.003 0.000 0.980 43 D CA 1.063 55.066 54.000 0.004 0.000 0.842 43 D CB -0.243 40.563 40.800 0.010 0.000 0.948 43 D HN 0.473 nan 8.370 nan 0.000 0.472 44 R N 0.265 120.768 120.500 0.005 0.000 2.093 44 R HA 0.114 4.459 4.340 0.008 0.000 0.224 44 R C 2.407 178.684 176.300 -0.038 0.000 1.101 44 R CA 0.389 56.488 56.100 -0.002 0.000 0.979 44 R CB 0.142 30.458 30.300 0.026 0.000 0.877 44 R HN 0.092 nan 8.270 nan 0.000 0.441 45 R N -0.256 120.219 120.500 -0.041 0.000 2.075 45 R HA -0.027 4.318 4.340 0.008 0.000 0.232 45 R C 2.121 178.396 176.300 -0.041 0.000 1.126 45 R CA 1.588 57.654 56.100 -0.057 0.000 0.963 45 R CB -0.322 29.950 30.300 -0.046 0.000 0.858 45 R HN 0.138 nan 8.270 nan 0.000 0.435 46 T N 1.167 115.706 114.554 -0.025 0.000 2.708 46 T HA -0.156 4.199 4.350 0.008 0.000 0.266 46 T C 1.984 176.674 174.700 -0.018 0.000 1.037 46 T CA 1.523 63.612 62.100 -0.018 0.000 1.146 46 T CB -0.296 68.566 68.868 -0.010 0.000 0.865 46 T HN 0.376 nan 8.240 nan 0.000 0.435 47 A N 0.597 123.408 122.820 -0.015 0.000 1.892 47 A HA -0.199 4.125 4.320 0.008 0.000 0.218 47 A C 2.745 180.318 177.584 -0.019 0.000 1.188 47 A CA 1.935 53.965 52.037 -0.010 0.000 0.631 47 A CB -1.531 17.468 19.000 -0.002 0.000 0.822 47 A HN 0.660 nan 8.150 nan 0.000 0.447 48 c N -0.011 118.567 118.600 -0.036 0.000 2.413 48 c HA -0.142 4.433 4.570 0.008 0.000 0.276 48 c C 2.620 176.687 174.090 -0.038 0.000 1.236 48 c CA 1.543 57.841 56.329 -0.051 0.000 1.735 48 c CB -1.641 40.812 42.510 -0.095 0.000 2.031 48 c HN 0.645 nan 8.230 nan 0.000 0.474 49 N N 0.122 118.801 118.700 -0.035 0.000 2.106 49 N HA -0.112 4.632 4.740 0.008 0.000 0.188 49 N C 1.775 177.274 175.510 -0.018 0.000 1.029 49 N CA 1.944 54.978 53.050 -0.026 0.000 0.848 49 N CB -0.677 37.796 38.487 -0.024 0.000 1.007 49 N HN 0.597 nan 8.380 nan 0.000 0.423 50 c N 1.123 119.714 118.600 -0.014 0.000 2.429 50 c HA -0.028 4.546 4.570 0.008 0.000 0.277 50 c C 2.914 177.000 174.090 -0.007 0.000 1.262 50 c CA 0.186 56.510 56.329 -0.008 0.000 1.733 50 c CB -1.290 41.217 42.510 -0.005 0.000 2.010 50 c HN 0.390 nan 8.230 nan 0.000 0.483 51 L N 0.686 121.905 121.223 -0.007 0.000 2.013 51 L HA -0.229 4.115 4.340 0.008 0.000 0.212 51 L C 2.669 179.535 176.870 -0.006 0.000 1.073 51 L CA 1.742 56.580 54.840 -0.004 0.000 0.753 51 L CB -0.590 41.467 42.059 -0.003 0.000 0.890 51 L HN 0.378 nan 8.230 nan 0.000 0.432 52 K N -0.249 120.144 120.400 -0.011 0.000 2.002 52 K HA -0.131 4.193 4.320 0.008 0.000 0.209 52 K C 1.895 178.490 176.600 -0.009 0.000 1.048 52 K CA 1.511 57.791 56.287 -0.011 0.000 0.930 52 K CB -0.294 32.196 32.500 -0.016 0.000 0.714 52 K HN 0.307 nan 8.250 nan 0.000 0.438 53 N N 0.921 119.616 118.700 -0.009 0.000 2.364 53 N HA -0.140 4.605 4.740 0.008 0.000 0.183 53 N C 1.554 177.061 175.510 -0.005 0.000 1.022 53 N CA 1.112 54.158 53.050 -0.007 0.000 0.883 53 N CB -0.205 38.277 38.487 -0.007 0.000 0.965 53 N HN 0.210 nan 8.380 nan 0.000 0.438 54 A N 1.183 124.001 122.820 -0.004 0.000 1.832 54 A HA 0.214 4.539 4.320 0.008 0.000 0.214 54 A C 1.370 178.953 177.584 -0.002 0.000 1.204 54 A CA 1.124 53.160 52.037 -0.002 0.000 0.606 54 A CB -0.726 18.275 19.000 0.001 0.000 0.849 54 A HN 0.252 nan 8.150 nan 0.000 0.445 55 A N -0.465 122.353 122.820 -0.003 0.000 2.906 55 A HA 0.489 4.813 4.320 0.008 0.000 0.289 55 A C 0.984 178.564 177.584 -0.006 0.000 1.675 55 A CA 0.342 52.376 52.037 -0.004 0.000 1.372 55 A CB -0.397 18.601 19.000 -0.004 0.000 1.091 55 A HN 0.528 nan 8.150 nan 0.000 0.579 56 R N 1.803 122.300 120.500 -0.006 0.000 2.171 56 R HA 0.274 4.618 4.340 0.008 0.000 0.171 56 R C 1.667 177.963 176.300 -0.006 0.000 1.662 56 R CA 1.168 57.265 56.100 -0.006 0.000 1.323 56 R CB -0.438 29.859 30.300 -0.005 0.000 1.180 56 R HN 0.448 nan 8.270 nan 0.000 0.474 57 G N 1.024 109.821 108.800 -0.005 0.000 3.181 57 G HA2 0.192 4.156 3.960 0.008 0.000 0.219 57 G HA3 0.192 4.156 3.960 0.008 0.000 0.219 57 G C -0.031 174.866 174.900 -0.006 0.000 1.182 57 G CA -0.263 44.834 45.100 -0.005 0.000 0.791 57 G HN 0.236 nan 8.290 nan 0.000 0.537 58 I N 2.137 122.703 120.570 -0.006 0.000 2.372 58 I HA 0.121 4.295 4.170 0.008 0.000 0.298 58 I C 0.343 176.454 176.117 -0.010 0.000 1.137 58 I CA -0.491 60.805 61.300 -0.007 0.000 1.314 58 I CB 0.288 38.284 38.000 -0.006 0.000 1.444 58 I HN 0.100 nan 8.210 nan 0.000 0.541 59 K N 4.685 125.080 120.400 -0.010 0.000 2.098 59 K HA 0.729 5.053 4.320 0.008 0.000 0.257 59 K C 0.774 177.365 176.600 -0.016 0.000 0.999 59 K CA -0.021 56.258 56.287 -0.012 0.000 0.924 59 K CB 1.285 33.779 32.500 -0.010 0.000 1.028 59 K HN 0.611 nan 8.250 nan 0.000 0.466 60 G N 0.023 108.811 108.800 -0.020 0.000 2.195 60 G HA2 -0.202 3.763 3.960 0.008 0.000 0.224 60 G HA3 -0.202 3.763 3.960 0.008 0.000 0.224 60 G C -0.598 174.279 174.900 -0.037 0.000 0.990 60 G CA -0.096 44.989 45.100 -0.026 0.000 0.639 60 G HN 0.445 nan 8.290 nan 0.000 0.514 61 L N 1.862 123.064 121.223 -0.035 0.000 2.462 61 L HA 0.320 4.665 4.340 0.008 0.000 0.272 61 L C 0.641 177.477 176.870 -0.056 0.000 1.166 61 L CA -0.088 54.725 54.840 -0.045 0.000 0.880 61 L CB 0.747 42.787 42.059 -0.032 0.000 1.142 61 L HN 0.315 nan 8.230 nan 0.000 0.473 62 N N 2.740 121.389 118.700 -0.085 0.000 2.462 62 N HA 0.188 4.933 4.740 0.008 0.000 0.242 62 N C 0.736 176.197 175.510 -0.082 0.000 1.010 62 N CA 0.205 53.199 53.050 -0.093 0.000 0.939 62 N CB 1.594 39.995 38.487 -0.144 0.000 1.127 62 N HN 0.739 nan 8.380 nan 0.000 0.509 63 A N 3.353 126.143 122.820 -0.050 0.000 2.024 63 A HA -0.088 4.236 4.320 0.008 0.000 0.220 63 A C 1.871 179.437 177.584 -0.030 0.000 1.164 63 A CA 1.880 53.898 52.037 -0.032 0.000 0.643 63 A CB -0.598 18.391 19.000 -0.019 0.000 0.806 63 A HN 0.704 nan 8.150 nan 0.000 0.451 64 G N -0.101 108.673 108.800 -0.043 0.000 2.404 64 G HA2 -0.209 3.756 3.960 0.008 0.000 0.214 64 G HA3 -0.209 3.756 3.960 0.008 0.000 0.214 64 G C 1.365 176.242 174.900 -0.037 0.000 1.189 64 G CA 1.040 46.121 45.100 -0.031 0.000 0.789 64 G HN 0.576 nan 8.290 nan 0.000 0.533 65 N N 1.325 119.950 118.700 -0.125 0.000 2.106 65 N HA 0.009 4.753 4.740 0.008 0.000 0.188 65 N C 2.405 177.872 175.510 -0.072 0.000 1.029 65 N CA 1.320 54.225 53.050 -0.241 0.000 0.848 65 N CB -0.516 37.532 38.487 -0.731 0.000 1.007 65 N HN 0.300 nan 8.380 nan 0.000 0.423 66 A N 0.785 123.560 122.820 -0.076 0.000 1.917 66 A HA -0.085 4.239 4.320 0.008 0.000 0.219 66 A C 2.244 179.864 177.584 0.059 0.000 1.182 66 A CA 2.079 54.123 52.037 0.011 0.000 0.633 66 A CB -1.069 17.926 19.000 -0.008 0.000 0.819 66 A HN 0.335 nan 8.150 nan 0.000 0.448 67 A N -1.242 121.603 122.820 0.041 0.000 2.067 67 A HA 0.052 4.376 4.320 0.008 0.000 0.219 67 A C 2.266 179.896 177.584 0.076 0.000 1.158 67 A CA 1.729 53.797 52.037 0.051 0.000 0.661 67 A CB -0.481 18.539 19.000 0.033 0.000 0.801 67 A HN 0.424 nan 8.150 nan 0.000 0.452 68 S N -0.455 115.314 115.700 0.116 0.000 2.501 68 S HA 0.099 4.573 4.470 0.008 0.000 0.220 68 S C 1.603 176.297 174.600 0.156 0.000 0.997 68 S CA 0.256 58.543 58.200 0.145 0.000 0.919 68 S CB -0.387 62.933 63.200 0.200 0.000 0.778 68 S HN 0.556 nan 8.310 nan 0.000 0.523 69 I N 2.264 122.954 120.570 0.199 0.000 2.113 69 I HA -0.226 3.948 4.170 0.008 0.000 0.242 69 I C -0.885 175.259 176.117 0.045 0.000 1.064 69 I CA 1.592 62.972 61.300 0.133 0.000 1.320 69 I CB -1.633 36.455 38.000 0.147 0.000 1.028 69 I HN 0.210 nan 8.210 nan 0.000 0.406 70 P HA -0.140 nan 4.420 nan 0.000 0.214 70 P C 1.799 179.105 177.300 0.010 0.000 1.163 70 P CA 1.810 64.925 63.100 0.025 0.000 0.889 70 P CB 0.001 31.719 31.700 0.031 0.000 0.790 71 S N -0.451 115.258 115.700 0.016 0.000 2.353 71 S HA -0.196 4.279 4.470 0.008 0.000 0.222 71 S C 1.864 176.457 174.600 -0.012 0.000 1.035 71 S CA 1.615 59.818 58.200 0.005 0.000 1.025 71 S CB -0.842 62.367 63.200 0.016 0.000 0.902 71 S HN 0.094 nan 8.310 nan 0.000 0.440 72 K N 0.630 121.015 120.400 -0.025 0.000 2.147 72 K HA 0.063 4.388 4.320 0.008 0.000 0.205 72 K C 1.730 178.283 176.600 -0.079 0.000 1.049 72 K CA 0.801 57.043 56.287 -0.075 0.000 0.936 72 K CB -0.492 31.910 32.500 -0.164 0.000 0.722 72 K HN 0.368 nan 8.250 nan 0.000 0.446 73 c N -0.094 118.472 118.600 -0.056 0.000 2.697 73 c HA 0.280 4.855 4.570 0.008 0.000 0.267 73 c C 1.144 175.218 174.090 -0.027 0.000 1.278 73 c CA 0.024 56.326 56.329 -0.045 0.000 1.708 73 c CB -1.233 41.259 42.510 -0.030 0.000 1.860 73 c HN 0.701 nan 8.230 nan 0.000 0.589 74 G N 1.521 110.307 108.800 -0.022 0.000 2.379 74 G HA2 -0.197 3.768 3.960 0.008 0.000 0.297 74 G HA3 -0.197 3.768 3.960 0.008 0.000 0.297 74 G C 0.022 174.916 174.900 -0.009 0.000 1.004 74 G CA 0.800 45.891 45.100 -0.015 0.000 0.921 74 G HN 0.708 nan 8.290 nan 0.000 0.511 75 V N 0.457 120.368 119.914 -0.005 0.000 2.459 75 V HA 0.795 4.920 4.120 0.008 0.000 0.295 75 V C 0.568 176.664 176.094 0.003 0.000 1.029 75 V CA -0.028 62.272 62.300 -0.000 0.000 0.874 75 V CB 1.887 33.712 31.823 0.004 0.000 0.985 75 V HN 1.116 nan 8.190 nan 0.000 0.438 76 S N 6.358 122.058 115.700 0.001 0.000 2.439 76 S HA 0.662 5.137 4.470 0.008 0.000 0.282 76 S C -0.600 174.000 174.600 0.001 0.000 1.170 76 S CA -0.613 57.585 58.200 -0.003 0.000 1.054 76 S CB 0.959 64.154 63.200 -0.009 0.000 0.956 76 S HN 0.774 nan 8.310 nan 0.000 0.490 77 V N 5.727 125.643 119.914 0.003 0.000 2.417 77 V HA 0.361 4.486 4.120 0.008 0.000 0.291 77 V C -0.846 175.237 176.094 -0.018 0.000 1.024 77 V CA -1.679 60.630 62.300 0.015 0.000 0.861 77 V CB 1.331 33.179 31.823 0.042 0.000 0.985 77 V HN 0.793 nan 8.190 nan 0.000 0.436 78 P HA -0.100 nan 4.420 nan 0.000 0.218 78 P C -0.239 176.822 177.300 -0.397 0.000 1.148 78 P CA 1.295 64.264 63.100 -0.217 0.000 0.822 78 P CB 0.222 31.798 31.700 -0.207 0.000 0.784 79 Y N -0.186 120.117 120.300 0.006 0.000 2.446 79 Y HA 0.306 4.858 4.550 0.002 0.000 0.345 79 Y C 1.050 176.955 175.900 0.008 0.000 0.984 79 Y CA -0.957 57.146 58.100 0.006 0.000 1.058 79 Y CB 1.295 39.758 38.460 0.006 0.000 1.220 79 Y HN -0.239 nan 8.280 nan 0.000 0.455 80 T N 0.750 115.395 114.554 0.152 0.000 2.930 80 T HA 0.218 4.573 4.350 0.008 0.000 0.306 80 T C 0.148 174.906 174.700 0.098 0.000 1.045 80 T CA -0.708 61.448 62.100 0.093 0.000 1.134 80 T CB 0.332 69.240 68.868 0.067 0.000 0.961 80 T HN 0.378 nan 8.240 nan 0.000 0.545 81 I N 3.457 124.070 120.570 0.072 0.000 2.352 81 I HA 0.235 4.409 4.170 0.008 0.000 0.303 81 I C 0.798 176.939 176.117 0.041 0.000 1.194 81 I CA 0.416 61.750 61.300 0.057 0.000 1.518 81 I CB -1.346 36.687 38.000 0.053 0.000 1.489 81 I HN 0.784 nan 8.210 nan 0.000 0.702 82 S N 3.188 118.910 115.700 0.037 0.000 2.549 82 S HA 0.687 5.161 4.470 0.008 0.000 0.280 82 S C 0.912 175.518 174.600 0.010 0.000 1.109 82 S CA -0.081 58.133 58.200 0.023 0.000 0.905 82 S CB 1.910 65.126 63.200 0.027 0.000 1.081 82 S HN 0.563 nan 8.310 nan 0.000 0.477 83 A N 2.687 125.508 122.820 0.003 0.000 1.969 83 A HA 0.038 4.362 4.320 0.008 0.000 0.218 83 A C 2.146 179.727 177.584 -0.006 0.000 1.169 83 A CA 1.923 53.957 52.037 -0.005 0.000 0.635 83 A CB -1.093 17.904 19.000 -0.006 0.000 0.810 83 A HN 1.069 nan 8.150 nan 0.000 0.445 84 S N -0.587 115.113 115.700 0.000 0.000 2.571 84 S HA -0.049 4.426 4.470 0.008 0.000 0.245 84 S C 0.778 175.377 174.600 -0.002 0.000 0.976 84 S CA -0.005 58.195 58.200 0.001 0.000 0.954 84 S CB -0.765 62.440 63.200 0.008 0.000 0.756 84 S HN 0.394 nan 8.310 nan 0.000 0.535 85 I N 2.420 122.984 120.570 -0.010 0.000 2.496 85 I HA 0.199 4.374 4.170 0.008 0.000 0.285 85 I C -0.239 175.848 176.117 -0.050 0.000 1.080 85 I CA -0.191 61.091 61.300 -0.031 0.000 1.404 85 I CB 0.924 38.893 38.000 -0.050 0.000 1.403 85 I HN 0.073 nan 8.210 nan 0.000 0.539 86 D N 6.434 126.799 120.400 -0.059 0.000 2.428 86 D HA 0.173 4.818 4.640 0.008 0.000 0.221 86 D C 0.998 177.243 176.300 -0.092 0.000 1.123 86 D CA -0.318 53.648 54.000 -0.057 0.000 0.869 86 D CB 0.614 41.393 40.800 -0.036 0.000 1.032 86 D HN 0.555 nan 8.370 nan 0.000 0.506 87 c N 1.865 120.413 118.600 -0.088 0.000 2.410 87 c HA -0.132 4.443 4.570 0.008 0.000 0.281 87 c C 2.530 176.568 174.090 -0.088 0.000 1.318 87 c CA 1.236 57.502 56.329 -0.104 0.000 1.776 87 c CB -1.256 41.210 42.510 -0.075 0.000 1.942 87 c HN 0.767 nan 8.230 nan 0.000 0.508 88 S N -0.226 115.438 115.700 -0.061 0.000 2.522 88 S HA 0.033 4.507 4.470 0.008 0.000 0.227 88 S C 1.628 176.202 174.600 -0.043 0.000 0.986 88 S CA 0.654 58.828 58.200 -0.044 0.000 0.929 88 S CB -0.312 62.871 63.200 -0.029 0.000 0.769 88 S HN 0.619 nan 8.310 nan 0.000 0.529 89 R N 0.799 121.263 120.500 -0.060 0.000 2.397 89 R HA 0.361 4.705 4.340 0.008 0.000 0.241 89 R C -0.423 175.832 176.300 -0.075 0.000 0.914 89 R CA -0.034 56.040 56.100 -0.043 0.000 1.071 89 R CB 0.571 30.857 30.300 -0.023 0.000 1.116 89 R HN 0.307 nan 8.270 nan 0.000 0.524 90 V N 1.345 121.163 119.914 -0.161 0.000 2.715 90 V HA 0.051 4.176 4.120 0.008 0.000 0.299 90 V C 0.778 176.835 176.094 -0.062 0.000 1.054 90 V CA 0.450 62.574 62.300 -0.292 0.000 1.077 90 V CB 1.617 33.219 31.823 -0.369 0.000 0.972 90 V HN 0.137 nan 8.190 nan 0.000 0.484 91 S N 0.000 115.763 115.700 0.105 0.000 2.498 91 S HA 0.000 4.475 4.470 0.008 0.000 0.327 91 S CA 0.000 58.286 58.200 0.143 0.000 1.107 91 S CB 0.000 63.311 63.200 0.185 0.000 0.593 91 S HN 0.000 nan 8.310 nan 0.000 0.517