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 2wgm_1_u 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 D N 2.909 123.327 120.400 0.031 0.000 2.340 2 D HA 0.359 4.999 4.640 0.000 0.000 0.251 2 D C 0.719 177.073 176.300 0.090 0.000 1.080 2 D CA -0.692 53.346 54.000 0.064 0.000 0.971 2 D CB 0.917 41.766 40.800 0.082 0.000 1.137 2 D HN 0.695 nan 8.370 nan 0.000 0.475 3 M N 0.913 120.554 119.600 0.068 0.000 2.229 3 M HA 0.019 4.499 4.480 0.000 0.000 0.264 3 M C 1.369 177.721 176.300 0.085 0.000 1.063 3 M CA 1.167 56.506 55.300 0.065 0.000 1.114 3 M CB -0.723 31.904 32.600 0.045 0.000 1.387 3 M HN 0.603 nan 8.290 nan 0.000 0.420 4 L N -0.607 120.668 121.223 0.087 0.000 2.093 4 L HA -0.088 4.252 4.340 0.000 0.000 0.208 4 L C 2.129 179.060 176.870 0.102 0.000 1.085 4 L CA 1.837 56.718 54.840 0.069 0.000 0.755 4 L CB -1.108 40.975 42.059 0.040 0.000 0.904 4 L HN 0.432 nan 8.230 nan 0.000 0.435 5 F N -0.363 119.587 119.950 -0.001 0.000 2.146 5 F HA -0.202 4.325 4.527 0.000 0.000 0.298 5 F C 2.328 178.124 175.800 -0.006 0.000 1.096 5 F CA 1.193 59.191 58.000 -0.004 0.000 1.275 5 F CB -0.063 38.934 39.000 -0.005 0.000 1.008 5 F HN 0.190 nan 8.300 nan 0.000 0.480 6 A N 0.261 123.248 122.820 0.278 0.000 1.877 6 A HA -0.220 4.100 4.320 0.000 0.000 0.216 6 A C 2.124 179.778 177.584 0.116 0.000 1.186 6 A CA 1.839 53.968 52.037 0.152 0.000 0.620 6 A CB -0.652 18.394 19.000 0.076 0.000 0.822 6 A HN 0.386 nan 8.150 nan 0.000 0.443 7 K N -0.947 119.510 120.400 0.096 0.000 2.097 7 K HA -0.100 4.220 4.320 0.000 0.000 0.206 7 K C 2.113 178.746 176.600 0.055 0.000 1.049 7 K CA 1.704 58.032 56.287 0.069 0.000 0.933 7 K CB -0.395 32.137 32.500 0.053 0.000 0.717 7 K HN 0.472 nan 8.250 nan 0.000 0.442 8 T N 0.932 115.515 114.554 0.048 0.000 2.708 8 T HA -0.125 4.225 4.350 0.000 0.000 0.266 8 T C 1.968 176.679 174.700 0.018 0.000 1.037 8 T CA 1.643 63.742 62.100 -0.001 0.000 1.146 8 T CB -0.163 68.648 68.868 -0.094 0.000 0.865 8 T HN 0.237 nan 8.240 nan 0.000 0.435 9 V N -0.119 119.841 119.914 0.077 0.000 2.788 9 V HA 0.052 4.172 4.120 0.000 0.000 0.251 9 V C 2.269 178.376 176.094 0.020 0.000 1.068 9 V CA 0.909 63.248 62.300 0.066 0.000 1.090 9 V CB -0.721 31.181 31.823 0.132 0.000 0.710 9 V HN 0.289 nan 8.190 nan 0.000 0.467 10 V N 0.349 120.275 119.914 0.019 0.000 2.358 10 V HA -0.141 3.979 4.120 0.000 0.000 0.246 10 V C 2.572 178.684 176.094 0.029 0.000 1.047 10 V CA 2.492 64.782 62.300 -0.016 0.000 1.035 10 V CB -0.308 31.522 31.823 0.012 0.000 0.658 10 V HN 0.538 nan 8.190 nan 0.000 0.452 11 L N -0.365 120.885 121.223 0.045 0.000 2.109 11 L HA -0.052 4.288 4.340 0.000 0.000 0.207 11 L C 2.692 179.574 176.870 0.020 0.000 1.086 11 L CA 1.314 56.181 54.840 0.044 0.000 0.760 11 L CB -0.765 41.310 42.059 0.027 0.000 0.910 11 L HN 0.342 nan 8.230 nan 0.000 0.437 12 A N 0.261 123.085 122.820 0.006 0.000 1.933 12 A HA -0.177 4.143 4.320 0.000 0.000 0.218 12 A C 2.504 180.088 177.584 -0.000 0.000 1.175 12 A CA 1.761 53.797 52.037 -0.003 0.000 0.628 12 A CB -0.637 18.358 19.000 -0.009 0.000 0.814 12 A HN 0.393 nan 8.150 nan 0.000 0.444 13 A N -0.853 121.965 122.820 -0.004 0.000 1.969 13 A HA -0.003 4.317 4.320 0.000 0.000 0.218 13 A C 2.384 179.976 177.584 0.013 0.000 1.169 13 A CA 1.850 53.879 52.037 -0.013 0.000 0.635 13 A CB -0.646 18.321 19.000 -0.055 0.000 0.810 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 S N -0.237 115.489 115.700 0.043 0.000 2.383 14 S HA 0.036 4.506 4.470 0.000 0.000 0.227 14 S C 2.279 176.905 174.600 0.043 0.000 1.026 14 S CA 0.975 59.228 58.200 0.088 0.000 0.981 14 S CB -0.325 62.954 63.200 0.132 0.000 0.818 14 S HN 0.769 nan 8.310 nan 0.000 0.472 15 A N 1.145 123.975 122.820 0.016 0.000 1.873 15 A HA -0.032 4.288 4.320 0.000 0.000 0.215 15 A C 2.312 179.899 177.584 0.005 0.000 1.186 15 A CA 1.410 53.446 52.037 -0.002 0.000 0.616 15 A CB -0.905 18.087 19.000 -0.012 0.000 0.823 15 A HN 0.332 nan 8.150 nan 0.000 0.442 16 V N -0.023 119.895 119.914 0.008 0.000 2.343 16 V HA -0.189 3.931 4.120 0.000 0.000 0.247 16 V C 2.806 178.910 176.094 0.017 0.000 1.051 16 V CA 2.015 64.320 62.300 0.008 0.000 1.036 16 V CB -1.407 30.419 31.823 0.004 0.000 0.654 16 V HN 0.620 nan 8.190 nan 0.000 0.451 17 G N -0.604 108.212 108.800 0.027 0.000 2.418 17 G HA2 -0.183 3.778 3.960 0.000 0.000 0.217 17 G HA3 -0.183 3.778 3.960 0.000 0.000 0.217 17 G C 1.758 176.682 174.900 0.040 0.000 1.158 17 G CA 1.028 46.152 45.100 0.040 0.000 0.771 17 G HN 0.605 nan 8.290 nan 0.000 0.545 18 A N 0.891 123.732 122.820 0.035 0.000 1.873 18 A HA 0.194 4.514 4.320 0.000 0.000 0.215 18 A C 2.718 180.316 177.584 0.023 0.000 1.186 18 A CA 2.027 54.081 52.037 0.029 0.000 0.616 18 A CB -1.081 17.927 19.000 0.014 0.000 0.823 18 A HN 0.506 nan 8.150 nan 0.000 0.442 19 G N -1.086 107.724 108.800 0.016 0.000 2.418 19 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 19 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 19 G C 1.556 176.466 174.900 0.018 0.000 1.158 19 G CA 1.662 46.771 45.100 0.014 0.000 0.771 19 G HN 0.429 nan 8.290 nan 0.000 0.545 20 T N 1.601 116.166 114.554 0.020 0.000 2.746 20 T HA 0.028 4.378 4.350 0.000 0.000 0.267 20 T C 2.805 177.520 174.700 0.026 0.000 1.039 20 T CA 1.419 63.532 62.100 0.021 0.000 1.142 20 T CB -0.329 68.552 68.868 0.021 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.807 124.646 122.820 0.032 0.000 1.933 21 A HA -0.044 4.276 4.320 0.000 0.000 0.218 21 A C 2.158 179.764 177.584 0.036 0.000 1.175 21 A CA 1.207 53.267 52.037 0.039 0.000 0.628 21 A CB -0.524 18.505 19.000 0.047 0.000 0.814 21 A HN 0.317 nan 8.150 nan 0.000 0.444 22 M N -0.253 119.366 119.600 0.030 0.000 2.549 22 M HA 0.048 4.528 4.480 0.000 0.000 0.260 22 M C 1.722 178.034 176.300 0.020 0.000 1.076 22 M CA 0.594 55.910 55.300 0.026 0.000 1.090 22 M CB -1.230 31.384 32.600 0.023 0.000 1.418 22 M HN 0.431 nan 8.290 nan 0.000 0.486 23 I N 0.248 120.830 120.570 0.020 0.000 2.530 23 I HA -0.240 3.930 4.170 0.000 0.000 0.257 23 I C 2.396 178.523 176.117 0.016 0.000 1.179 23 I CA 0.839 62.148 61.300 0.016 0.000 1.440 23 I CB -0.563 37.447 38.000 0.016 0.000 1.087 23 I HN 0.218 nan 8.210 nan 0.000 0.440 24 A N 1.065 123.897 122.820 0.020 0.000 2.024 24 A HA -0.129 4.191 4.320 0.000 0.000 0.220 24 A C 2.416 180.005 177.584 0.008 0.000 1.164 24 A CA 1.602 53.650 52.037 0.018 0.000 0.643 24 A CB -1.230 17.788 19.000 0.030 0.000 0.806 24 A HN 0.470 nan 8.150 nan 0.000 0.451 25 G N 0.109 108.913 108.800 0.007 0.000 2.516 25 G HA2 -0.210 3.750 3.960 0.000 0.000 0.221 25 G HA3 -0.210 3.750 3.960 0.000 0.000 0.221 25 G C 1.382 176.282 174.900 0.001 0.000 1.107 25 G CA 1.013 46.114 45.100 0.001 0.000 0.747 25 G HN 0.541 nan 8.290 nan 0.000 0.567 26 I N 1.127 121.700 120.570 0.004 0.000 2.208 26 I HA -0.150 4.020 4.170 0.000 0.000 0.245 26 I C 3.062 179.180 176.117 0.002 0.000 1.097 26 I CA 1.076 62.379 61.300 0.004 0.000 1.363 26 I CB -0.505 37.498 38.000 0.005 0.000 1.051 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.631 110.431 108.800 -0.001 0.000 2.511 27 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 27 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 27 G C -0.564 174.332 174.900 -0.006 0.000 1.218 27 G CA 0.818 45.915 45.100 -0.005 0.000 0.788 27 G HN 0.290 nan 8.290 nan 0.000 0.560 28 P HA -0.059 nan 4.420 nan 0.000 0.216 28 P C 2.098 179.399 177.300 0.001 0.000 1.150 28 P CA 1.714 64.806 63.100 -0.013 0.000 0.843 28 P CB -0.455 31.229 31.700 -0.028 0.000 0.787 29 G N -0.318 108.484 108.800 0.003 0.000 2.446 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.217 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.217 29 G C 1.616 176.529 174.900 0.021 0.000 1.168 29 G CA 0.931 46.037 45.100 0.010 0.000 0.771 29 G HN 0.161 nan 8.290 nan 0.000 0.551 30 V N 1.437 121.363 119.914 0.020 0.000 2.244 30 V HA -0.030 4.090 4.120 0.000 0.000 0.244 30 V C 3.169 179.296 176.094 0.055 0.000 1.042 30 V CA 2.099 64.418 62.300 0.032 0.000 1.006 30 V CB -1.186 30.646 31.823 0.015 0.000 0.641 30 V HN 0.438 nan 8.190 nan 0.000 0.446 31 G N -1.061 107.761 108.800 0.038 0.000 2.446 31 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 31 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 31 G C 1.512 176.472 174.900 0.101 0.000 1.168 31 G CA 0.871 46.004 45.100 0.055 0.000 0.771 31 G HN 0.563 nan 8.290 nan 0.000 0.551 32 Q N -0.034 119.802 119.800 0.060 0.000 2.167 32 Q HA 0.039 4.379 4.340 0.000 0.000 0.202 32 Q C 2.811 178.843 176.000 0.053 0.000 0.970 32 Q CA 0.813 56.647 55.803 0.050 0.000 0.855 32 Q CB -0.244 28.507 28.738 0.021 0.000 0.911 32 Q HN 0.457 nan 8.270 nan 0.000 0.438 33 G N 0.150 108.986 108.800 0.060 0.000 2.422 33 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 33 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 33 G C 1.173 176.109 174.900 0.059 0.000 1.146 33 G CA 0.688 45.817 45.100 0.047 0.000 0.769 33 G HN 0.390 nan 8.290 nan 0.000 0.547 34 Y N 1.962 122.259 120.300 -0.005 0.000 2.145 34 Y HA 0.012 4.562 4.550 -0.000 0.000 0.286 34 Y C 2.901 178.799 175.900 -0.004 0.000 1.145 34 Y CA 1.565 59.663 58.100 -0.004 0.000 1.148 34 Y CB -0.363 38.095 38.460 -0.004 0.000 0.981 34 Y HN 0.237 nan 8.280 nan 0.000 0.507 35 A N 0.620 123.481 122.820 0.068 0.000 1.940 35 A HA -0.142 4.178 4.320 0.000 0.000 0.219 35 A C 2.396 179.925 177.584 -0.092 0.000 1.176 35 A CA 1.887 53.915 52.037 -0.015 0.000 0.631 35 A CB -1.493 17.545 19.000 0.063 0.000 0.814 35 A HN 0.643 nan 8.150 nan 0.000 0.446 36 A N -0.512 122.271 122.820 -0.062 0.000 1.933 36 A HA 0.140 4.460 4.320 0.000 0.000 0.218 36 A C 2.393 179.916 177.584 -0.100 0.000 1.175 36 A CA 1.848 53.848 52.037 -0.062 0.000 0.628 36 A CB -1.310 17.670 19.000 -0.033 0.000 0.814 36 A HN 0.714 nan 8.150 nan 0.000 0.444 37 G N -0.268 108.442 108.800 -0.152 0.000 2.422 37 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 37 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 37 G C 1.586 176.363 174.900 -0.204 0.000 1.146 37 G CA 0.996 45.993 45.100 -0.171 0.000 0.769 37 G HN 0.403 nan 8.290 nan 0.000 0.547 38 K N 0.962 121.184 120.400 -0.297 0.000 2.155 38 K HA 0.140 4.460 4.320 0.000 0.000 0.203 38 K C 2.801 179.324 176.600 -0.128 0.000 1.052 38 K CA 1.030 57.172 56.287 -0.241 0.000 0.948 38 K CB -0.652 31.671 32.500 -0.294 0.000 0.728 38 K HN 0.266 nan 8.250 nan 0.000 0.448 39 A N 1.118 123.875 122.820 -0.105 0.000 1.930 39 A HA -0.095 4.225 4.320 0.000 0.000 0.217 39 A C 2.492 180.043 177.584 -0.055 0.000 1.175 39 A CA 1.330 53.329 52.037 -0.063 0.000 0.627 39 A CB -0.578 18.393 19.000 -0.048 0.000 0.815 39 A HN 0.044 nan 8.150 nan 0.000 0.443 40 V N 0.022 119.898 119.914 -0.063 0.000 2.358 40 V HA -0.258 3.862 4.120 0.000 0.000 0.246 40 V C 2.519 178.585 176.094 -0.046 0.000 1.047 40 V CA 2.275 64.546 62.300 -0.049 0.000 1.035 40 V CB -0.627 31.166 31.823 -0.050 0.000 0.658 40 V HN 0.790 nan 8.190 nan 0.000 0.452 41 E N -0.303 119.861 120.200 -0.059 0.000 2.153 41 E HA -0.187 4.163 4.350 0.000 0.000 0.194 41 E C 2.238 178.815 176.600 -0.039 0.000 0.988 41 E CA 1.479 57.849 56.400 -0.050 0.000 0.811 41 E CB -0.004 29.657 29.700 -0.064 0.000 0.746 41 E HN 0.562 nan 8.360 nan 0.000 0.466 42 S N -0.318 115.357 115.700 -0.041 0.000 2.439 42 S HA -0.073 4.397 4.470 0.000 0.000 0.224 42 S C 1.987 176.574 174.600 -0.023 0.000 1.029 42 S CA 0.780 58.962 58.200 -0.030 0.000 0.946 42 S CB 0.378 63.560 63.200 -0.030 0.000 0.797 42 S HN 0.412 nan 8.310 nan 0.000 0.504 43 V N 0.261 120.160 119.914 -0.024 0.000 2.667 43 V HA 0.128 4.248 4.120 0.000 0.000 0.252 43 V C 2.169 178.253 176.094 -0.016 0.000 1.065 43 V CA 1.246 63.535 62.300 -0.019 0.000 1.083 43 V CB -1.270 30.541 31.823 -0.018 0.000 0.692 43 V HN 0.364 nan 8.190 nan 0.000 0.468 44 A N 2.373 125.182 122.820 -0.018 0.000 1.873 44 A HA -0.123 4.197 4.320 0.000 0.000 0.215 44 A C 2.439 180.015 177.584 -0.013 0.000 1.186 44 A CA 1.825 53.853 52.037 -0.016 0.000 0.616 44 A CB -0.498 18.491 19.000 -0.017 0.000 0.823 44 A HN 0.759 nan 8.150 nan 0.000 0.442 45 R N -0.896 119.596 120.500 -0.014 0.000 2.310 45 R HA 0.141 4.481 4.340 0.000 0.000 0.202 45 R C -0.209 176.086 176.300 -0.010 0.000 0.933 45 R CA 0.592 56.685 56.100 -0.011 0.000 1.054 45 R CB 0.077 30.370 30.300 -0.012 0.000 0.985 45 R HN 0.470 nan 8.270 nan 0.000 0.489 46 Q N -0.093 119.701 119.800 -0.010 0.000 3.576 46 Q HA 0.176 4.516 4.340 0.000 0.000 0.249 46 Q C -2.451 173.543 176.000 -0.009 0.000 0.771 46 Q CA -1.429 54.369 55.803 -0.009 0.000 0.897 46 Q CB 1.962 30.695 28.738 -0.009 0.000 1.551 46 Q HN 0.126 nan 8.270 nan 0.000 0.388 47 P HA -0.178 nan 4.420 nan 0.000 0.220 47 P C 0.935 178.231 177.300 -0.007 0.000 1.144 47 P CA 1.188 64.283 63.100 -0.008 0.000 0.800 47 P CB 0.350 32.046 31.700 -0.007 0.000 0.772 48 E N -0.958 119.238 120.200 -0.006 0.000 2.347 48 E HA -0.004 4.346 4.350 0.000 0.000 0.196 48 E C 1.182 177.779 176.600 -0.005 0.000 1.008 48 E CA 0.519 56.916 56.400 -0.005 0.000 0.852 48 E CB -0.130 29.567 29.700 -0.004 0.000 0.783 48 E HN 0.145 nan 8.360 nan 0.000 0.505 49 A N 0.261 123.078 122.820 -0.006 0.000 2.594 49 A HA 0.130 4.450 4.320 0.000 0.000 0.287 49 A C 1.393 178.973 177.584 -0.007 0.000 1.227 49 A CA -0.389 51.645 52.037 -0.006 0.000 0.952 49 A CB 0.122 19.118 19.000 -0.006 0.000 1.161 49 A HN -0.003 nan 8.150 nan 0.000 0.524 50 K N 0.351 120.747 120.400 -0.007 0.000 2.063 50 K HA -0.153 4.167 4.320 0.000 0.000 0.208 50 K C 1.955 178.551 176.600 -0.007 0.000 1.048 50 K CA 1.846 58.128 56.287 -0.008 0.000 0.928 50 K CB -0.401 32.094 32.500 -0.008 0.000 0.713 50 K HN 0.418 nan 8.250 nan 0.000 0.442 51 G N 1.052 109.848 108.800 -0.006 0.000 2.480 51 G HA2 -0.282 3.678 3.960 0.000 0.000 0.216 51 G HA3 -0.282 3.678 3.960 0.000 0.000 0.216 51 G C 1.086 175.983 174.900 -0.004 0.000 1.200 51 G CA 1.261 46.358 45.100 -0.005 0.000 0.782 51 G HN 0.343 nan 8.290 nan 0.000 0.554 52 D N 0.331 120.729 120.400 -0.004 0.000 2.178 52 D HA -0.036 4.604 4.640 0.000 0.000 0.201 52 D C 2.539 178.836 176.300 -0.004 0.000 0.980 52 D CA 0.346 54.344 54.000 -0.003 0.000 0.842 52 D CB -0.122 40.676 40.800 -0.002 0.000 0.948 52 D HN 0.374 nan 8.370 nan 0.000 0.472 53 I N 0.374 120.940 120.570 -0.007 0.000 2.202 53 I HA -0.210 3.960 4.170 0.000 0.000 0.242 53 I C 2.312 178.423 176.117 -0.010 0.000 1.091 53 I CA 0.799 62.093 61.300 -0.010 0.000 1.368 53 I CB -0.006 37.986 38.000 -0.014 0.000 1.058 53 I HN -0.039 nan 8.210 nan 0.000 0.410 54 I N 0.101 120.666 120.570 -0.009 0.000 2.406 54 I HA -0.222 3.948 4.170 0.000 0.000 0.249 54 I C 2.717 178.830 176.117 -0.006 0.000 1.122 54 I CA 1.341 62.635 61.300 -0.009 0.000 1.431 54 I CB -0.216 37.779 38.000 -0.009 0.000 1.087 54 I HN 0.294 nan 8.210 nan 0.000 0.424 55 S N -0.345 115.353 115.700 -0.004 0.000 2.406 55 S HA -0.135 4.335 4.470 0.000 0.000 0.228 55 S C 1.933 176.532 174.600 -0.001 0.000 1.020 55 S CA 1.576 59.775 58.200 -0.002 0.000 0.965 55 S CB -0.643 62.556 63.200 -0.002 0.000 0.798 55 S HN 0.319 nan 8.310 nan 0.000 0.488 56 T N 2.112 116.666 114.554 -0.001 0.000 2.857 56 T HA 0.118 4.468 4.350 0.000 0.000 0.266 56 T C 1.704 176.406 174.700 0.003 0.000 1.048 56 T CA 1.299 63.401 62.100 0.002 0.000 1.139 56 T CB -0.354 68.515 68.868 0.003 0.000 0.874 56 T HN 0.448 nan 8.240 nan 0.000 0.455 57 M N 0.930 120.530 119.600 -0.001 0.000 2.086 57 M HA -0.099 4.381 4.480 0.000 0.000 0.261 57 M C 2.104 178.405 176.300 0.001 0.000 1.067 57 M CA 1.592 56.891 55.300 -0.002 0.000 1.116 57 M CB -0.245 32.349 32.600 -0.010 0.000 1.348 57 M HN 0.076 nan 8.290 nan 0.000 0.407 58 V N 0.764 120.677 119.914 -0.002 0.000 2.427 58 V HA -0.271 3.849 4.120 0.000 0.000 0.248 58 V C 2.398 178.491 176.094 -0.001 0.000 1.051 58 V CA 1.502 63.801 62.300 -0.002 0.000 1.048 58 V CB -0.664 31.157 31.823 -0.003 0.000 0.666 58 V HN 0.561 nan 8.190 nan 0.000 0.456 59 L N 0.354 121.578 121.223 0.001 0.000 1.994 59 L HA -0.119 4.221 4.340 0.000 0.000 0.208 59 L C 2.426 179.299 176.870 0.004 0.000 1.071 59 L CA 2.273 57.114 54.840 0.002 0.000 0.745 59 L CB -0.968 41.093 42.059 0.004 0.000 0.892 59 L HN 0.443 nan 8.230 nan 0.000 0.431 60 G N -1.297 107.508 108.800 0.008 0.000 2.422 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 60 G C 1.407 176.313 174.900 0.010 0.000 1.146 60 G CA 0.413 45.521 45.100 0.013 0.000 0.769 60 G HN 0.472 nan 8.290 nan 0.000 0.547 61 Q N 0.020 119.825 119.800 0.008 0.000 2.119 61 Q HA 0.072 4.412 4.340 0.000 0.000 0.201 61 Q C 3.027 179.021 176.000 -0.010 0.000 0.972 61 Q CA 1.001 56.806 55.803 0.004 0.000 0.847 61 Q CB -0.208 28.532 28.738 0.003 0.000 0.903 61 Q HN 0.472 nan 8.270 nan 0.000 0.433 62 A N 0.358 123.171 122.820 -0.011 0.000 1.908 62 A HA -0.158 4.162 4.320 0.000 0.000 0.218 62 A C 2.310 179.877 177.584 -0.029 0.000 1.181 62 A CA 1.384 53.409 52.037 -0.019 0.000 0.627 62 A CB -0.760 18.233 19.000 -0.012 0.000 0.818 62 A HN 0.217 nan 8.150 nan 0.000 0.445 63 V N -0.212 119.691 119.914 -0.019 0.000 2.343 63 V HA -0.256 3.864 4.120 0.000 0.000 0.247 63 V C 2.968 179.038 176.094 -0.040 0.000 1.051 63 V CA 1.966 64.253 62.300 -0.022 0.000 1.036 63 V CB -1.101 30.719 31.823 -0.005 0.000 0.654 63 V HN 0.614 nan 8.190 nan 0.000 0.451 64 A N -0.401 122.401 122.820 -0.030 0.000 2.172 64 A HA -0.175 4.145 4.320 0.000 0.000 0.216 64 A C 2.103 179.649 177.584 -0.063 0.000 1.154 64 A CA 1.578 53.594 52.037 -0.035 0.000 0.701 64 A CB -0.391 18.602 19.000 -0.011 0.000 0.789 64 A HN 0.580 nan 8.150 nan 0.000 0.465 65 E N 0.598 120.753 120.200 -0.074 0.000 2.285 65 E HA -0.101 4.249 4.350 0.000 0.000 0.194 65 E C 2.049 178.542 176.600 -0.178 0.000 0.997 65 E CA 1.197 57.540 56.400 -0.094 0.000 0.845 65 E CB -0.274 29.385 29.700 -0.068 0.000 0.782 65 E HN 0.658 nan 8.360 nan 0.000 0.491 66 S N -0.701 114.850 115.700 -0.248 0.000 2.370 66 S HA -0.231 4.239 4.470 0.000 0.000 0.226 66 S C 2.185 176.222 174.600 -0.939 0.000 1.033 66 S CA 1.786 59.681 58.200 -0.509 0.000 1.011 66 S CB -1.318 61.620 63.200 -0.437 0.000 0.852 66 S HN 0.433 nan 8.310 nan 0.000 0.457 67 T N -1.355 112.836 114.554 -0.605 0.000 2.995 67 T HA 0.181 4.532 4.350 0.000 0.000 0.269 67 T C 1.951 176.542 174.700 -0.181 0.000 1.091 67 T CA 0.988 62.852 62.100 -0.393 0.000 1.128 67 T CB -1.044 67.784 68.868 -0.068 0.000 0.891 67 T HN 0.491 nan 8.240 nan 0.000 0.492 68 G N 1.876 110.577 108.800 -0.165 0.000 2.402 68 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 68 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 68 G C 1.447 176.307 174.900 -0.067 0.000 1.162 68 G CA 0.587 45.639 45.100 -0.079 0.000 0.777 68 G HN 0.453 nan 8.290 nan 0.000 0.539 69 I N 0.283 120.772 120.570 -0.136 0.000 2.315 69 I HA -0.068 4.102 4.170 0.000 0.000 0.248 69 I C 2.493 178.647 176.117 0.061 0.000 1.117 69 I CA 0.520 61.783 61.300 -0.061 0.000 1.404 69 I CB -1.236 36.709 38.000 -0.091 0.000 1.071 69 I HN 0.136 nan 8.210 nan 0.000 0.419 70 Y N 1.263 121.570 120.300 0.012 0.000 2.145 70 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 70 Y C 3.011 178.919 175.900 0.014 0.000 1.145 70 Y CA 0.837 58.944 58.100 0.011 0.000 1.148 70 Y CB -1.462 37.004 38.460 0.010 0.000 0.981 70 Y HN 0.097 nan 8.280 nan 0.000 0.507 71 S N -0.010 115.792 115.700 0.171 0.000 2.382 71 S HA -0.149 4.321 4.470 0.000 0.000 0.228 71 S C 2.103 176.750 174.600 0.078 0.000 1.027 71 S CA 1.134 59.396 58.200 0.102 0.000 0.991 71 S CB -0.669 62.572 63.200 0.069 0.000 0.823 71 S HN 0.338 nan 8.310 nan 0.000 0.469 72 L N 1.668 122.932 121.223 0.068 0.000 2.083 72 L HA -0.018 4.322 4.340 0.000 0.000 0.209 72 L C 2.105 179.018 176.870 0.071 0.000 1.083 72 L CA 1.567 56.443 54.840 0.059 0.000 0.752 72 L CB -0.644 41.441 42.059 0.045 0.000 0.899 72 L HN 0.125 nan 8.230 nan 0.000 0.433 73 V N -0.429 119.536 119.914 0.085 0.000 2.427 73 V HA -0.236 3.884 4.120 0.000 0.000 0.248 73 V C 2.485 178.617 176.094 0.063 0.000 1.051 73 V CA 1.331 63.678 62.300 0.078 0.000 1.048 73 V CB -0.469 31.410 31.823 0.092 0.000 0.666 73 V HN 0.352 nan 8.190 nan 0.000 0.456 74 I N 0.635 121.243 120.570 0.064 0.000 2.252 74 I HA -0.176 3.994 4.170 0.000 0.000 0.245 74 I C 2.662 178.804 176.117 0.043 0.000 1.102 74 I CA 1.886 63.213 61.300 0.045 0.000 1.385 74 I CB -1.527 36.504 38.000 0.051 0.000 1.064 74 I HN 0.306 nan 8.210 nan 0.000 0.414 75 A N 0.641 123.492 122.820 0.051 0.000 1.930 75 A HA -0.119 4.201 4.320 0.000 0.000 0.217 75 A C 2.355 179.966 177.584 0.045 0.000 1.175 75 A CA 1.132 53.195 52.037 0.042 0.000 0.627 75 A CB -0.696 18.329 19.000 0.042 0.000 0.815 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 L N -0.795 120.476 121.223 0.080 0.000 2.240 76 L HA -0.041 4.299 4.340 0.000 0.000 0.211 76 L C 2.303 179.252 176.870 0.131 0.000 1.106 76 L CA 0.545 55.475 54.840 0.151 0.000 0.793 76 L CB -0.333 41.828 42.059 0.171 0.000 0.927 76 L HN 0.365 nan 8.230 nan 0.000 0.446 77 I N -0.302 120.306 120.570 0.064 0.000 2.202 77 I HA -0.288 3.882 4.170 0.000 0.000 0.242 77 I C 2.325 178.439 176.117 -0.006 0.000 1.091 77 I CA 1.270 62.585 61.300 0.025 0.000 1.368 77 I CB -0.104 37.888 38.000 -0.013 0.000 1.058 77 I HN 0.187 nan 8.210 nan 0.000 0.410 78 L N 0.098 121.316 121.223 -0.009 0.000 2.131 78 L HA -0.212 4.128 4.340 0.000 0.000 0.210 78 L C 2.348 179.193 176.870 -0.041 0.000 1.092 78 L CA 1.190 56.025 54.840 -0.008 0.000 0.759 78 L CB -0.350 41.728 42.059 0.032 0.000 0.903 78 L HN 0.298 nan 8.230 nan 0.000 0.435 79 L N -2.429 118.735 121.223 -0.099 0.000 2.202 79 L HA -0.099 4.241 4.340 0.000 0.000 0.205 79 L C 1.616 178.264 176.870 -0.371 0.000 1.083 79 L CA 1.179 55.841 54.840 -0.296 0.000 0.790 79 L CB -0.140 41.615 42.059 -0.507 0.000 0.942 79 L HN 0.249 nan 8.230 nan 0.000 0.452 80 Y N -1.487 118.814 120.300 0.002 0.000 2.448 80 Y HA 0.389 4.939 4.550 0.000 0.000 0.257 80 Y C 1.085 176.979 175.900 -0.010 0.000 1.089 80 Y CA -0.014 58.086 58.100 -0.001 0.000 1.245 80 Y CB 0.855 39.314 38.460 -0.001 0.000 1.282 80 Y HN -0.013 nan 8.280 nan 0.000 0.529 81 A N 0.420 123.304 122.820 0.106 0.000 2.843 81 A HA 0.146 4.466 4.320 0.000 0.000 0.248 81 A C -0.597 176.975 177.584 -0.020 0.000 0.904 81 A CA -0.499 51.563 52.037 0.043 0.000 1.091 81 A CB -0.364 18.657 19.000 0.035 0.000 1.208 81 A HN 0.199 nan 8.150 nan 0.000 0.476 82 N N 1.736 120.422 118.700 -0.023 0.000 2.411 82 N HA 0.053 4.793 4.740 0.000 0.000 0.265 82 N C -1.722 173.714 175.510 -0.122 0.000 1.266 82 N CA -0.379 52.629 53.050 -0.069 0.000 0.889 82 N CB 1.236 39.722 38.487 -0.000 0.000 1.069 82 N HN 0.151 nan 8.380 nan 0.000 0.476 83 P HA 0.098 nan 4.420 nan 0.000 0.251 83 P C 0.598 177.742 177.300 -0.260 0.000 1.223 83 P CA 0.589 63.502 63.100 -0.312 0.000 0.796 83 P CB 0.099 31.532 31.700 -0.445 0.000 1.068 84 F N 0.115 120.070 119.950 0.008 0.000 2.317 84 F HA -0.076 4.451 4.527 0.000 0.000 0.293 84 F C 2.399 178.205 175.800 0.010 0.000 1.085 84 F CA 0.440 58.445 58.000 0.008 0.000 1.390 84 F CB -0.909 38.096 39.000 0.008 0.000 1.077 84 F HN -0.282 nan 8.300 nan 0.000 0.517 85 V N -1.188 118.832 119.914 0.177 0.000 2.469 85 V HA -0.162 3.958 4.120 0.000 0.000 0.251 85 V C 2.159 178.299 176.094 0.076 0.000 1.064 85 V CA 2.136 64.501 62.300 0.109 0.000 1.066 85 V CB -1.785 30.083 31.823 0.074 0.000 0.667 85 V HN 0.334 nan 8.190 nan 0.000 0.461 86 G N 0.033 108.868 108.800 0.058 0.000 2.511 86 G HA2 0.008 3.968 3.960 0.000 0.000 0.217 86 G HA3 0.008 3.968 3.960 0.000 0.000 0.217 86 G C 1.474 176.402 174.900 0.047 0.000 1.133 86 G CA 0.698 45.822 45.100 0.040 0.000 0.792 86 G HN 0.549 nan 8.290 nan 0.000 0.539 87 L N 0.190 121.456 121.223 0.072 0.000 2.492 87 L HA 0.264 4.604 4.340 0.000 0.000 0.223 87 L C 0.711 177.619 176.870 0.063 0.000 1.132 87 L CA -0.169 54.715 54.840 0.073 0.000 0.850 87 L CB -0.172 41.954 42.059 0.112 0.000 0.966 87 L HN 0.081 nan 8.230 nan 0.000 0.454 88 L N 1.114 122.376 121.223 0.066 0.000 2.369 88 L HA 0.293 4.633 4.340 0.000 0.000 0.279 88 L C 1.142 178.033 176.870 0.035 0.000 1.108 88 L CA 0.081 54.951 54.840 0.050 0.000 0.852 88 L CB -0.130 41.963 42.059 0.055 0.000 1.169 88 L HN 0.260 nan 8.230 nan 0.000 0.452 89 G N 0.000 108.815 108.800 0.026 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 45.111 45.100 0.019 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925