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 1yce_1_g DATA FIRST_RESID 1 DATA SEQUENCE MDMLFAKTVV LAASAVGAGT AMIAGIGPGV GQGYAAGKAV ESVARQPEAK DATA SEQUENCE GDIISTMVLG QAVAESTGIY SLVIALILLY ANPFVGLLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.495 32.600 -0.174 0.000 1.302 2 D N 2.038 122.450 120.400 0.020 0.000 2.345 2 D HA 0.234 4.874 4.640 -0.000 0.000 0.247 2 D C 0.783 177.135 176.300 0.087 0.000 1.108 2 D CA -0.222 53.822 54.000 0.073 0.000 0.894 2 D CB 1.235 42.116 40.800 0.134 0.000 1.203 2 D HN 0.627 nan 8.370 nan 0.000 0.430 3 M N 3.963 123.601 119.600 0.064 0.000 2.213 3 M HA -0.024 4.456 4.480 -0.000 0.000 0.263 3 M C 1.292 177.642 176.300 0.082 0.000 1.062 3 M CA 1.270 56.606 55.300 0.061 0.000 1.105 3 M CB -0.504 32.121 32.600 0.042 0.000 1.385 3 M HN 0.646 nan 8.290 nan 0.000 0.417 4 L N -0.504 120.771 121.223 0.086 0.000 2.056 4 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 4 L C 2.134 179.073 176.870 0.114 0.000 1.078 4 L CA 1.846 56.730 54.840 0.074 0.000 0.749 4 L CB -1.144 40.939 42.059 0.041 0.000 0.901 4 L HN 0.450 nan 8.230 nan 0.000 0.433 5 F N -0.161 119.788 119.950 -0.001 0.000 2.095 5 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 5 F C 2.372 178.168 175.800 -0.007 0.000 1.104 5 F CA 1.424 59.421 58.000 -0.005 0.000 1.232 5 F CB -0.178 38.819 39.000 -0.006 0.000 0.987 5 F HN 0.230 nan 8.300 nan 0.000 0.475 6 A N 0.660 123.639 122.820 0.265 0.000 1.869 6 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 6 A C 2.143 179.790 177.584 0.105 0.000 1.203 6 A CA 2.348 54.463 52.037 0.130 0.000 0.638 6 A CB -0.924 18.117 19.000 0.068 0.000 0.831 6 A HN 0.437 nan 8.150 nan 0.000 0.450 7 K N -1.192 119.261 120.400 0.089 0.000 2.044 7 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 7 K C 2.166 178.802 176.600 0.060 0.000 1.049 7 K CA 1.904 58.232 56.287 0.068 0.000 0.927 7 K CB -0.756 31.775 32.500 0.053 0.000 0.713 7 K HN 0.521 nan 8.250 nan 0.000 0.443 8 T N 1.368 115.957 114.554 0.058 0.000 2.684 8 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 8 T C 2.063 176.784 174.700 0.036 0.000 1.036 8 T CA 1.782 63.894 62.100 0.020 0.000 1.148 8 T CB -0.329 68.513 68.868 -0.044 0.000 0.863 8 T HN 0.288 nan 8.240 nan 0.000 0.436 9 V N -0.004 119.964 119.914 0.090 0.000 2.453 9 V HA -0.036 4.084 4.120 -0.000 0.000 0.247 9 V C 2.355 178.460 176.094 0.019 0.000 1.048 9 V CA 1.128 63.472 62.300 0.073 0.000 1.049 9 V CB -1.014 30.890 31.823 0.135 0.000 0.672 9 V HN 0.298 nan 8.190 nan 0.000 0.457 10 V N 0.544 120.465 119.914 0.012 0.000 2.255 10 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 10 V C 2.681 178.791 176.094 0.026 0.000 1.051 10 V CA 2.853 65.139 62.300 -0.023 0.000 1.018 10 V CB -0.511 31.316 31.823 0.007 0.000 0.641 10 V HN 0.568 nan 8.190 nan 0.000 0.445 11 L N -0.381 120.871 121.223 0.049 0.000 2.027 11 L HA -0.131 4.208 4.340 -0.000 0.000 0.206 11 L C 2.763 179.647 176.870 0.023 0.000 1.074 11 L CA 1.525 56.394 54.840 0.047 0.000 0.745 11 L CB -0.982 41.094 42.059 0.030 0.000 0.898 11 L HN 0.364 nan 8.230 nan 0.000 0.433 12 A N 0.413 123.239 122.820 0.010 0.000 1.903 12 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 12 A C 2.499 180.085 177.584 0.003 0.000 1.191 12 A CA 2.383 54.420 52.037 0.001 0.000 0.638 12 A CB -0.864 18.134 19.000 -0.003 0.000 0.823 12 A HN 0.451 nan 8.150 nan 0.000 0.451 13 A N -1.047 121.772 122.820 -0.003 0.000 1.968 13 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 13 A C 2.404 179.996 177.584 0.014 0.000 1.169 13 A CA 1.833 53.862 52.037 -0.013 0.000 0.638 13 A CB -0.716 18.250 19.000 -0.057 0.000 0.812 13 A HN 0.483 nan 8.150 nan 0.000 0.446 14 S N 0.304 116.033 115.700 0.049 0.000 2.368 14 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 14 S C 2.313 176.943 174.600 0.051 0.000 1.030 14 S CA 1.161 59.421 58.200 0.100 0.000 0.999 14 S CB -0.524 62.766 63.200 0.149 0.000 0.844 14 S HN 0.807 nan 8.310 nan 0.000 0.459 15 A N 1.067 123.901 122.820 0.022 0.000 1.948 15 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 15 A C 2.303 179.892 177.584 0.008 0.000 1.177 15 A CA 1.717 53.755 52.037 0.002 0.000 0.636 15 A CB -0.805 18.190 19.000 -0.008 0.000 0.815 15 A HN 0.374 nan 8.150 nan 0.000 0.449 16 V N -0.720 119.202 119.914 0.012 0.000 2.535 16 V HA -0.049 4.071 4.120 -0.000 0.000 0.246 16 V C 2.713 178.818 176.094 0.019 0.000 1.045 16 V CA 1.610 63.917 62.300 0.011 0.000 1.058 16 V CB -1.001 30.826 31.823 0.006 0.000 0.689 16 V HN 0.603 nan 8.190 nan 0.000 0.461 17 G N -0.292 108.527 108.800 0.031 0.000 2.403 17 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 17 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 17 G C 1.776 176.702 174.900 0.044 0.000 1.154 17 G CA 0.939 46.066 45.100 0.044 0.000 0.784 17 G HN 0.546 nan 8.290 nan 0.000 0.538 18 A N 1.112 123.955 122.820 0.040 0.000 1.859 18 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 18 A C 2.714 180.312 177.584 0.025 0.000 1.198 18 A CA 2.422 54.477 52.037 0.029 0.000 0.629 18 A CB -1.270 17.738 19.000 0.013 0.000 0.830 18 A HN 0.575 nan 8.150 nan 0.000 0.446 19 G N -1.995 106.816 108.800 0.018 0.000 2.421 19 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 19 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 19 G C 1.512 176.423 174.900 0.019 0.000 1.143 19 G CA 1.564 46.674 45.100 0.016 0.000 0.784 19 G HN 0.459 nan 8.290 nan 0.000 0.541 20 T N 1.782 116.349 114.554 0.021 0.000 2.708 20 T HA -0.001 4.348 4.350 -0.000 0.000 0.266 20 T C 2.843 177.559 174.700 0.026 0.000 1.037 20 T CA 1.428 63.541 62.100 0.021 0.000 1.146 20 T CB -0.396 68.485 68.868 0.021 0.000 0.865 20 T HN 0.354 nan 8.240 nan 0.000 0.435 21 A N 2.044 124.884 122.820 0.033 0.000 1.948 21 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 21 A C 2.166 179.771 177.584 0.035 0.000 1.177 21 A CA 1.462 53.523 52.037 0.039 0.000 0.636 21 A CB -0.616 18.412 19.000 0.047 0.000 0.815 21 A HN 0.339 nan 8.150 nan 0.000 0.449 22 M N -0.543 119.075 119.600 0.030 0.000 2.632 22 M HA 0.078 4.558 4.480 -0.000 0.000 0.256 22 M C 1.653 177.965 176.300 0.021 0.000 1.080 22 M CA 0.629 55.944 55.300 0.026 0.000 1.084 22 M CB -1.115 31.499 32.600 0.023 0.000 1.439 22 M HN 0.435 nan 8.290 nan 0.000 0.509 23 I N 0.073 120.655 120.570 0.020 0.000 2.614 23 I HA -0.183 3.987 4.170 -0.000 0.000 0.258 23 I C 2.363 178.490 176.117 0.016 0.000 1.189 23 I CA 0.517 61.827 61.300 0.016 0.000 1.462 23 I CB -0.375 37.635 38.000 0.016 0.000 1.092 23 I HN 0.203 nan 8.210 nan 0.000 0.442 24 A N 0.905 123.737 122.820 0.020 0.000 2.019 24 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 24 A C 2.351 179.941 177.584 0.009 0.000 1.164 24 A CA 1.545 53.594 52.037 0.019 0.000 0.644 24 A CB -1.194 17.824 19.000 0.031 0.000 0.805 24 A HN 0.460 nan 8.150 nan 0.000 0.449 25 G N -0.183 108.622 108.800 0.008 0.000 2.615 25 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.213 25 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.213 25 G C 1.259 176.161 174.900 0.002 0.000 1.135 25 G CA 0.830 45.931 45.100 0.001 0.000 0.772 25 G HN 0.547 nan 8.290 nan 0.000 0.542 26 I N 0.851 121.424 120.570 0.005 0.000 2.394 26 I HA -0.069 4.101 4.170 -0.000 0.000 0.251 26 I C 2.901 179.020 176.117 0.003 0.000 1.136 26 I CA 0.909 62.212 61.300 0.005 0.000 1.425 26 I CB -0.153 37.850 38.000 0.006 0.000 1.079 26 I HN 0.242 nan 8.210 nan 0.000 0.425 27 G N 1.508 110.308 108.800 0.001 0.000 2.456 27 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.213 27 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.213 27 G C -0.581 174.317 174.900 -0.003 0.000 1.215 27 G CA 0.468 45.567 45.100 -0.002 0.000 0.805 27 G HN 0.243 nan 8.290 nan 0.000 0.537 28 P HA -0.110 nan 4.420 nan 0.000 0.217 28 P C 2.071 179.374 177.300 0.003 0.000 1.151 28 P CA 1.854 64.949 63.100 -0.009 0.000 0.849 28 P CB -0.423 31.264 31.700 -0.022 0.000 0.787 29 G N -0.497 108.305 108.800 0.005 0.000 2.421 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 29 G C 1.609 176.522 174.900 0.021 0.000 1.171 29 G CA 0.853 45.959 45.100 0.011 0.000 0.775 29 G HN 0.158 nan 8.290 nan 0.000 0.543 30 V N 1.566 121.492 119.914 0.021 0.000 2.237 30 V HA -0.077 4.043 4.120 -0.000 0.000 0.245 30 V C 3.138 179.264 176.094 0.052 0.000 1.046 30 V CA 2.207 64.525 62.300 0.031 0.000 1.007 30 V CB -1.254 30.578 31.823 0.015 0.000 0.638 30 V HN 0.427 nan 8.190 nan 0.000 0.445 31 G N -1.157 107.665 108.800 0.036 0.000 2.414 31 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 31 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 31 G C 1.494 176.453 174.900 0.098 0.000 1.188 31 G CA 0.774 45.906 45.100 0.053 0.000 0.783 31 G HN 0.556 nan 8.290 nan 0.000 0.537 32 Q N 0.060 119.895 119.800 0.057 0.000 2.181 32 Q HA -0.051 4.289 4.340 -0.000 0.000 0.205 32 Q C 2.721 178.752 176.000 0.051 0.000 0.980 32 Q CA 1.037 56.869 55.803 0.048 0.000 0.862 32 Q CB -0.296 28.454 28.738 0.021 0.000 0.905 32 Q HN 0.473 nan 8.270 nan 0.000 0.429 33 G N -0.361 108.474 108.800 0.059 0.000 2.448 33 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 33 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 33 G C 1.085 176.023 174.900 0.062 0.000 1.135 33 G CA 0.311 45.440 45.100 0.047 0.000 0.784 33 G HN 0.342 nan 8.290 nan 0.000 0.543 34 Y N 1.990 122.287 120.300 -0.004 0.000 2.114 34 Y HA -0.042 4.508 4.550 -0.000 0.000 0.284 34 Y C 2.935 178.833 175.900 -0.004 0.000 1.143 34 Y CA 1.712 59.810 58.100 -0.003 0.000 1.135 34 Y CB -0.371 38.087 38.460 -0.003 0.000 0.980 34 Y HN 0.228 nan 8.280 nan 0.000 0.499 35 A N 0.324 123.186 122.820 0.069 0.000 1.940 35 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 35 A C 2.358 179.894 177.584 -0.079 0.000 1.176 35 A CA 1.973 54.007 52.037 -0.006 0.000 0.631 35 A CB -1.459 17.575 19.000 0.057 0.000 0.814 35 A HN 0.625 nan 8.150 nan 0.000 0.446 36 A N -0.647 122.139 122.820 -0.056 0.000 1.929 36 A HA 0.219 4.539 4.320 -0.000 0.000 0.216 36 A C 2.364 179.894 177.584 -0.090 0.000 1.176 36 A CA 1.668 53.672 52.037 -0.056 0.000 0.628 36 A CB -1.214 17.769 19.000 -0.028 0.000 0.816 36 A HN 0.670 nan 8.150 nan 0.000 0.444 37 G N 0.086 108.804 108.800 -0.137 0.000 2.421 37 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 37 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 37 G C 1.579 176.360 174.900 -0.199 0.000 1.171 37 G CA 1.013 46.016 45.100 -0.162 0.000 0.775 37 G HN 0.382 nan 8.290 nan 0.000 0.543 38 K N 1.072 121.289 120.400 -0.304 0.000 2.097 38 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 38 K C 2.804 179.329 176.600 -0.125 0.000 1.049 38 K CA 1.167 57.308 56.287 -0.243 0.000 0.933 38 K CB -0.788 31.538 32.500 -0.291 0.000 0.717 38 K HN 0.285 nan 8.250 nan 0.000 0.442 39 A N 1.083 123.842 122.820 -0.102 0.000 1.898 39 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 39 A C 2.532 180.084 177.584 -0.054 0.000 1.181 39 A CA 1.410 53.411 52.037 -0.061 0.000 0.620 39 A CB -0.668 18.305 19.000 -0.045 0.000 0.819 39 A HN 0.041 nan 8.150 nan 0.000 0.442 40 V N 0.391 120.269 119.914 -0.060 0.000 2.287 40 V HA -0.324 3.796 4.120 -0.000 0.000 0.248 40 V C 2.603 178.671 176.094 -0.044 0.000 1.053 40 V CA 2.485 64.757 62.300 -0.047 0.000 1.027 40 V CB -0.735 31.060 31.823 -0.046 0.000 0.646 40 V HN 0.815 nan 8.190 nan 0.000 0.447 41 E N 0.053 120.219 120.200 -0.055 0.000 2.058 41 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 41 E C 2.295 178.873 176.600 -0.036 0.000 0.997 41 E CA 1.829 58.201 56.400 -0.047 0.000 0.801 41 E CB -0.136 29.528 29.700 -0.060 0.000 0.746 41 E HN 0.604 nan 8.360 nan 0.000 0.450 42 S N 0.431 116.108 115.700 -0.039 0.000 2.368 42 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 42 S C 2.158 176.745 174.600 -0.022 0.000 1.030 42 S CA 1.340 59.523 58.200 -0.028 0.000 0.999 42 S CB -0.270 62.913 63.200 -0.029 0.000 0.844 42 S HN 0.408 nan 8.310 nan 0.000 0.459 43 V N 0.877 120.778 119.914 -0.023 0.000 2.490 43 V HA -0.063 4.057 4.120 -0.000 0.000 0.250 43 V C 2.385 178.470 176.094 -0.016 0.000 1.061 43 V CA 1.364 63.653 62.300 -0.018 0.000 1.064 43 V CB -1.594 30.218 31.823 -0.017 0.000 0.670 43 V HN 0.437 nan 8.190 nan 0.000 0.461 44 A N 0.834 123.643 122.820 -0.018 0.000 1.872 44 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 44 A C 2.474 180.050 177.584 -0.013 0.000 1.187 44 A CA 1.690 53.718 52.037 -0.015 0.000 0.614 44 A CB -0.479 18.511 19.000 -0.017 0.000 0.826 44 A HN 0.517 nan 8.150 nan 0.000 0.442 45 R N -1.014 119.478 120.500 -0.014 0.000 2.075 45 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 45 R C 0.266 176.560 176.300 -0.009 0.000 1.126 45 R CA 1.106 57.200 56.100 -0.011 0.000 0.963 45 R CB -0.018 30.275 30.300 -0.011 0.000 0.858 45 R HN 0.392 nan 8.270 nan 0.000 0.435 46 Q N -0.260 119.534 119.800 -0.010 0.000 2.831 46 Q HA 0.181 4.521 4.340 -0.000 0.000 0.366 46 Q C -2.112 173.882 176.000 -0.009 0.000 0.899 46 Q CA -1.453 54.345 55.803 -0.009 0.000 0.987 46 Q CB 1.607 30.340 28.738 -0.008 0.000 1.382 46 Q HN 0.155 nan 8.270 nan 0.000 0.403 47 P HA -0.179 nan 4.420 nan 0.000 0.222 47 P C 0.357 177.653 177.300 -0.007 0.000 1.142 47 P CA 1.262 64.357 63.100 -0.008 0.000 0.788 47 P CB 0.461 32.157 31.700 -0.007 0.000 0.767 48 E N 0.176 120.372 120.200 -0.006 0.000 2.285 48 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 48 E C 1.807 178.404 176.600 -0.005 0.000 0.997 48 E CA 0.976 57.374 56.400 -0.005 0.000 0.845 48 E CB -0.725 28.973 29.700 -0.004 0.000 0.782 48 E HN 0.223 nan 8.360 nan 0.000 0.491 49 A N 0.787 123.603 122.820 -0.006 0.000 2.460 49 A HA 0.147 4.467 4.320 -0.000 0.000 0.258 49 A C 1.629 179.209 177.584 -0.006 0.000 1.300 49 A CA -0.217 51.817 52.037 -0.005 0.000 0.913 49 A CB -0.217 18.779 19.000 -0.005 0.000 1.031 49 A HN 0.065 nan 8.150 nan 0.000 0.512 50 K N 0.394 120.790 120.400 -0.007 0.000 2.059 50 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 50 K C 2.008 178.604 176.600 -0.007 0.000 1.050 50 K CA 1.833 58.115 56.287 -0.008 0.000 0.927 50 K CB -0.500 31.995 32.500 -0.008 0.000 0.714 50 K HN 0.432 nan 8.250 nan 0.000 0.447 51 G N 1.158 109.954 108.800 -0.005 0.000 2.529 51 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 51 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 51 G C 1.113 176.010 174.900 -0.004 0.000 1.177 51 G CA 1.454 46.551 45.100 -0.004 0.000 0.773 51 G HN 0.377 nan 8.290 nan 0.000 0.573 52 D N 0.255 120.653 120.400 -0.004 0.000 2.149 52 D HA -0.009 4.630 4.640 -0.000 0.000 0.201 52 D C 2.584 178.881 176.300 -0.004 0.000 0.972 52 D CA 0.268 54.267 54.000 -0.003 0.000 0.835 52 D CB -0.146 40.653 40.800 -0.002 0.000 0.966 52 D HN 0.369 nan 8.370 nan 0.000 0.476 53 I N 0.636 121.202 120.570 -0.006 0.000 2.127 53 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 53 I C 2.317 178.428 176.117 -0.009 0.000 1.075 53 I CA 0.943 62.237 61.300 -0.009 0.000 1.334 53 I CB -0.111 37.881 38.000 -0.013 0.000 1.040 53 I HN -0.057 nan 8.210 nan 0.000 0.405 54 I N 0.104 120.669 120.570 -0.009 0.000 2.226 54 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 54 I C 2.786 178.899 176.117 -0.005 0.000 1.100 54 I CA 1.724 63.019 61.300 -0.008 0.000 1.374 54 I CB -0.426 37.569 38.000 -0.008 0.000 1.057 54 I HN 0.331 nan 8.210 nan 0.000 0.413 55 S N 0.052 115.749 115.700 -0.004 0.000 2.356 55 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 55 S C 2.072 176.671 174.600 -0.001 0.000 1.032 55 S CA 2.016 60.215 58.200 -0.002 0.000 1.005 55 S CB -0.920 62.279 63.200 -0.002 0.000 0.867 55 S HN 0.411 nan 8.310 nan 0.000 0.449 56 T N 2.603 117.157 114.554 -0.000 0.000 2.708 56 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 56 T C 1.795 176.497 174.700 0.003 0.000 1.037 56 T CA 1.661 63.763 62.100 0.003 0.000 1.146 56 T CB -0.526 68.344 68.868 0.003 0.000 0.865 56 T HN 0.507 nan 8.240 nan 0.000 0.435 57 M N 1.115 120.714 119.600 -0.001 0.000 2.073 57 M HA -0.145 4.335 4.480 -0.000 0.000 0.258 57 M C 2.177 178.477 176.300 0.001 0.000 1.070 57 M CA 1.786 57.086 55.300 -0.001 0.000 1.103 57 M CB -0.433 32.162 32.600 -0.008 0.000 1.321 57 M HN 0.091 nan 8.290 nan 0.000 0.405 58 V N 0.838 120.751 119.914 -0.002 0.000 2.594 58 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 58 V C 2.405 178.498 176.094 -0.001 0.000 1.069 58 V CA 1.313 63.612 62.300 -0.002 0.000 1.082 58 V CB -0.773 31.048 31.823 -0.004 0.000 0.680 58 V HN 0.592 nan 8.190 nan 0.000 0.469 59 L N 0.234 121.458 121.223 0.001 0.000 2.179 59 L HA 0.059 4.399 4.340 -0.000 0.000 0.208 59 L C 2.218 179.090 176.870 0.003 0.000 1.096 59 L CA 2.013 56.855 54.840 0.002 0.000 0.779 59 L CB -0.997 41.064 42.059 0.003 0.000 0.922 59 L HN 0.393 nan 8.230 nan 0.000 0.443 60 G N -0.872 107.933 108.800 0.008 0.000 2.404 60 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.213 60 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.213 60 G C 1.324 176.230 174.900 0.010 0.000 1.189 60 G CA 0.269 45.377 45.100 0.013 0.000 0.796 60 G HN 0.389 nan 8.290 nan 0.000 0.532 61 Q N 0.424 120.230 119.800 0.010 0.000 2.047 61 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 61 Q C 3.004 178.999 176.000 -0.010 0.000 1.005 61 Q CA 1.719 57.524 55.803 0.003 0.000 0.866 61 Q CB -0.465 28.274 28.738 0.003 0.000 0.938 61 Q HN 0.434 nan 8.270 nan 0.000 0.414 62 A N 0.408 123.222 122.820 -0.010 0.000 1.915 62 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 62 A C 2.358 179.925 177.584 -0.028 0.000 1.198 62 A CA 2.252 54.278 52.037 -0.018 0.000 0.647 62 A CB -1.070 17.922 19.000 -0.012 0.000 0.825 62 A HN 0.270 nan 8.150 nan 0.000 0.456 63 V N -0.504 119.398 119.914 -0.019 0.000 2.358 63 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 63 V C 2.971 179.042 176.094 -0.037 0.000 1.047 63 V CA 1.803 64.090 62.300 -0.023 0.000 1.035 63 V CB -1.278 30.542 31.823 -0.005 0.000 0.658 63 V HN 0.648 nan 8.190 nan 0.000 0.452 64 A N -0.186 122.618 122.820 -0.026 0.000 2.125 64 A HA -0.231 4.088 4.320 -0.000 0.000 0.219 64 A C 2.125 179.674 177.584 -0.058 0.000 1.156 64 A CA 1.847 53.865 52.037 -0.031 0.000 0.671 64 A CB -0.438 18.557 19.000 -0.009 0.000 0.794 64 A HN 0.559 nan 8.150 nan 0.000 0.459 65 E N 0.521 120.679 120.200 -0.071 0.000 2.285 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 65 E C 2.142 178.637 176.600 -0.175 0.000 0.997 65 E CA 1.141 57.484 56.400 -0.094 0.000 0.845 65 E CB -0.272 29.384 29.700 -0.073 0.000 0.782 65 E HN 0.705 nan 8.360 nan 0.000 0.491 66 S N -0.744 114.813 115.700 -0.238 0.000 2.374 66 S HA -0.263 4.207 4.470 -0.000 0.000 0.227 66 S C 2.178 176.265 174.600 -0.854 0.000 1.037 66 S CA 1.911 59.820 58.200 -0.484 0.000 1.024 66 S CB -1.319 61.624 63.200 -0.430 0.000 0.861 66 S HN 0.439 nan 8.310 nan 0.000 0.456 67 T N -1.633 112.593 114.554 -0.547 0.000 3.043 67 T HA 0.269 4.619 4.350 -0.000 0.000 0.263 67 T C 1.960 176.574 174.700 -0.142 0.000 1.094 67 T CA 0.763 62.649 62.100 -0.357 0.000 1.127 67 T CB -0.842 67.992 68.868 -0.057 0.000 0.905 67 T HN 0.472 nan 8.240 nan 0.000 0.490 68 G N 2.027 110.749 108.800 -0.130 0.000 2.422 68 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 68 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 68 G C 1.424 176.287 174.900 -0.063 0.000 1.146 68 G CA 0.686 45.747 45.100 -0.065 0.000 0.769 68 G HN 0.440 nan 8.290 nan 0.000 0.547 69 I N 0.268 120.757 120.570 -0.135 0.000 2.163 69 I HA -0.071 4.099 4.170 -0.000 0.000 0.240 69 I C 2.565 178.698 176.117 0.027 0.000 1.081 69 I CA 0.543 61.797 61.300 -0.078 0.000 1.353 69 I CB -1.465 36.465 38.000 -0.117 0.000 1.054 69 I HN 0.141 nan 8.210 nan 0.000 0.407 70 Y N 1.507 121.813 120.300 0.011 0.000 2.114 70 Y HA -0.217 4.333 4.550 -0.000 0.000 0.282 70 Y C 3.035 178.943 175.900 0.013 0.000 1.165 70 Y CA 1.138 59.244 58.100 0.010 0.000 1.148 70 Y CB -1.599 36.867 38.460 0.009 0.000 0.972 70 Y HN 0.124 nan 8.280 nan 0.000 0.504 71 S N -0.137 115.660 115.700 0.161 0.000 2.356 71 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 71 S C 2.113 176.759 174.600 0.077 0.000 1.032 71 S CA 1.194 59.453 58.200 0.099 0.000 1.005 71 S CB -0.744 62.495 63.200 0.065 0.000 0.867 71 S HN 0.338 nan 8.310 nan 0.000 0.449 72 L N 1.696 122.958 121.223 0.064 0.000 2.079 72 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 72 L C 2.156 179.067 176.870 0.067 0.000 1.081 72 L CA 1.555 56.428 54.840 0.056 0.000 0.752 72 L CB -0.661 41.422 42.059 0.040 0.000 0.896 72 L HN 0.134 nan 8.230 nan 0.000 0.433 73 V N -0.716 119.246 119.914 0.080 0.000 2.515 73 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 73 V C 2.394 178.525 176.094 0.062 0.000 1.058 73 V CA 1.876 64.222 62.300 0.076 0.000 1.064 73 V CB -0.234 31.645 31.823 0.094 0.000 0.675 73 V HN 0.410 nan 8.190 nan 0.000 0.461 74 I N -0.170 120.438 120.570 0.063 0.000 2.406 74 I HA -0.119 4.051 4.170 -0.000 0.000 0.249 74 I C 2.578 178.720 176.117 0.042 0.000 1.122 74 I CA 1.103 62.429 61.300 0.044 0.000 1.431 74 I CB -0.384 37.644 38.000 0.047 0.000 1.087 74 I HN 0.275 nan 8.210 nan 0.000 0.424 75 A N 0.794 123.644 122.820 0.049 0.000 1.908 75 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 75 A C 2.229 179.841 177.584 0.048 0.000 1.181 75 A CA 1.482 53.545 52.037 0.042 0.000 0.627 75 A CB -0.804 18.222 19.000 0.042 0.000 0.818 75 A HN 0.397 nan 8.150 nan 0.000 0.445 76 L N -0.852 120.419 121.223 0.079 0.000 2.291 76 L HA -0.053 4.287 4.340 -0.000 0.000 0.214 76 L C 2.311 179.262 176.870 0.135 0.000 1.120 76 L CA 0.500 55.428 54.840 0.146 0.000 0.799 76 L CB -0.290 41.867 42.059 0.163 0.000 0.925 76 L HN 0.392 nan 8.230 nan 0.000 0.446 77 I N -0.502 120.108 120.570 0.066 0.000 2.193 77 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 77 I C 2.340 178.452 176.117 -0.008 0.000 1.084 77 I CA 1.129 62.445 61.300 0.028 0.000 1.365 77 I CB -0.169 37.823 38.000 -0.013 0.000 1.064 77 I HN 0.147 nan 8.210 nan 0.000 0.410 78 L N 0.348 121.564 121.223 -0.013 0.000 2.051 78 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 78 L C 2.467 179.313 176.870 -0.040 0.000 1.076 78 L CA 1.516 56.351 54.840 -0.009 0.000 0.758 78 L CB -0.594 41.485 42.059 0.034 0.000 0.890 78 L HN 0.324 nan 8.230 nan 0.000 0.433 79 L N -2.372 118.796 121.223 -0.091 0.000 2.127 79 L HA -0.146 4.194 4.340 -0.000 0.000 0.203 79 L C 2.021 178.673 176.870 -0.363 0.000 1.080 79 L CA 1.417 56.096 54.840 -0.268 0.000 0.768 79 L CB -0.434 41.369 42.059 -0.428 0.000 0.924 79 L HN 0.245 nan 8.230 nan 0.000 0.444 80 Y N -0.858 119.443 120.300 0.002 0.000 2.444 80 Y HA 0.380 4.930 4.550 -0.000 0.000 0.252 80 Y C 1.082 176.975 175.900 -0.011 0.000 1.091 80 Y CA -0.011 58.088 58.100 -0.002 0.000 1.276 80 Y CB 0.718 39.177 38.460 -0.002 0.000 1.170 80 Y HN 0.029 nan 8.280 nan 0.000 0.517 81 A N 0.756 123.637 122.820 0.101 0.000 3.410 81 A HA 0.168 4.488 4.320 -0.000 0.000 0.276 81 A C -0.848 176.723 177.584 -0.023 0.000 0.995 81 A CA -0.580 51.482 52.037 0.043 0.000 0.934 81 A CB -0.390 18.631 19.000 0.035 0.000 1.191 81 A HN 0.180 nan 8.150 nan 0.000 0.511 82 N N 2.264 120.948 118.700 -0.026 0.000 2.438 82 N HA 0.093 4.833 4.740 -0.000 0.000 0.267 82 N C -1.521 173.909 175.510 -0.133 0.000 1.222 82 N CA -0.827 52.180 53.050 -0.072 0.000 0.930 82 N CB 1.314 39.801 38.487 -0.001 0.000 1.083 82 N HN 0.243 nan 8.380 nan 0.000 0.476 83 P HA 0.017 nan 4.420 nan 0.000 0.236 83 P C 0.780 177.925 177.300 -0.259 0.000 1.177 83 P CA 0.810 63.709 63.100 -0.335 0.000 0.773 83 P CB 0.057 31.479 31.700 -0.463 0.000 0.878 84 F N 0.359 120.314 119.950 0.008 0.000 2.317 84 F HA -0.067 4.460 4.527 -0.000 0.000 0.293 84 F C 2.375 178.180 175.800 0.009 0.000 1.085 84 F CA 0.440 58.444 58.000 0.008 0.000 1.390 84 F CB -1.051 37.954 39.000 0.007 0.000 1.077 84 F HN -0.296 nan 8.300 nan 0.000 0.517 85 V N -1.490 118.534 119.914 0.184 0.000 2.867 85 V HA -0.084 4.036 4.120 -0.000 0.000 0.260 85 V C 2.090 178.229 176.094 0.075 0.000 1.099 85 V CA 1.836 64.204 62.300 0.113 0.000 1.122 85 V CB -1.767 30.104 31.823 0.080 0.000 0.708 85 V HN 0.350 nan 8.190 nan 0.000 0.490 86 G N 0.120 108.957 108.800 0.061 0.000 2.551 86 G HA2 0.055 4.015 3.960 -0.000 0.000 0.216 86 G HA3 0.055 4.015 3.960 -0.000 0.000 0.216 86 G C 1.406 176.334 174.900 0.048 0.000 1.137 86 G CA 0.425 45.551 45.100 0.042 0.000 0.798 86 G HN 0.535 nan 8.290 nan 0.000 0.536 87 L N 0.189 121.455 121.223 0.071 0.000 2.492 87 L HA 0.277 4.617 4.340 -0.000 0.000 0.223 87 L C 0.719 177.622 176.870 0.056 0.000 1.132 87 L CA -0.127 54.754 54.840 0.068 0.000 0.850 87 L CB -0.194 41.926 42.059 0.102 0.000 0.966 87 L HN 0.089 nan 8.230 nan 0.000 0.454 88 L N 0.199 121.456 121.223 0.057 0.000 2.349 88 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 88 L C 1.173 178.061 176.870 0.030 0.000 1.115 88 L CA -0.047 54.817 54.840 0.041 0.000 0.820 88 L CB 0.459 42.546 42.059 0.046 0.000 1.135 88 L HN 0.204 nan 8.230 nan 0.000 0.445 89 G N 0.000 108.812 108.800 0.020 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.109 45.100 0.015 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925