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_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.209 0.000 1.302 2 D N 2.886 123.307 120.400 0.035 0.000 2.340 2 D HA 0.371 5.011 4.640 0.000 0.000 0.251 2 D C 0.703 177.057 176.300 0.090 0.000 1.080 2 D CA -0.715 53.324 54.000 0.065 0.000 0.971 2 D CB 0.943 41.792 40.800 0.083 0.000 1.137 2 D HN 0.689 nan 8.370 nan 0.000 0.475 3 M N 0.906 120.547 119.600 0.068 0.000 2.229 3 M HA 0.029 4.509 4.480 0.000 0.000 0.264 3 M C 1.327 177.678 176.300 0.085 0.000 1.063 3 M CA 1.134 56.474 55.300 0.066 0.000 1.114 3 M CB -0.693 31.934 32.600 0.045 0.000 1.387 3 M HN 0.605 nan 8.290 nan 0.000 0.420 4 L N -0.633 120.643 121.223 0.088 0.000 2.056 4 L HA -0.076 4.264 4.340 0.000 0.000 0.207 4 L C 2.129 179.060 176.870 0.102 0.000 1.078 4 L CA 1.838 56.720 54.840 0.070 0.000 0.749 4 L CB -1.115 40.968 42.059 0.039 0.000 0.901 4 L HN 0.425 nan 8.230 nan 0.000 0.433 5 F N -0.286 119.663 119.950 -0.000 0.000 2.134 5 F HA -0.229 4.298 4.527 0.000 0.000 0.299 5 F C 2.340 178.137 175.800 -0.005 0.000 1.097 5 F CA 1.264 59.262 58.000 -0.003 0.000 1.264 5 F CB -0.082 38.915 39.000 -0.005 0.000 1.001 5 F HN 0.198 nan 8.300 nan 0.000 0.479 6 A N 0.206 123.193 122.820 0.278 0.000 1.877 6 A HA -0.228 4.092 4.320 0.000 0.000 0.216 6 A C 2.124 179.778 177.584 0.117 0.000 1.186 6 A CA 1.878 54.005 52.037 0.151 0.000 0.620 6 A CB -0.660 18.384 19.000 0.074 0.000 0.822 6 A HN 0.391 nan 8.150 nan 0.000 0.443 7 K N -0.985 119.473 120.400 0.098 0.000 2.097 7 K HA -0.094 4.226 4.320 0.000 0.000 0.206 7 K C 2.114 178.749 176.600 0.057 0.000 1.049 7 K CA 1.660 57.989 56.287 0.071 0.000 0.933 7 K CB -0.371 32.162 32.500 0.054 0.000 0.717 7 K HN 0.475 nan 8.250 nan 0.000 0.442 8 T N 0.932 115.517 114.554 0.052 0.000 2.708 8 T HA -0.127 4.223 4.350 0.000 0.000 0.266 8 T C 1.969 176.683 174.700 0.023 0.000 1.037 8 T CA 1.669 63.771 62.100 0.003 0.000 1.146 8 T CB -0.166 68.648 68.868 -0.090 0.000 0.865 8 T HN 0.234 nan 8.240 nan 0.000 0.435 9 V N -0.085 119.878 119.914 0.082 0.000 2.788 9 V HA 0.051 4.171 4.120 0.000 0.000 0.251 9 V C 2.274 178.382 176.094 0.023 0.000 1.068 9 V CA 0.924 63.266 62.300 0.070 0.000 1.090 9 V CB -0.728 31.177 31.823 0.137 0.000 0.710 9 V HN 0.291 nan 8.190 nan 0.000 0.467 10 V N 0.319 120.247 119.914 0.023 0.000 2.427 10 V HA -0.138 3.982 4.120 0.000 0.000 0.248 10 V C 2.567 178.682 176.094 0.034 0.000 1.051 10 V CA 2.465 64.758 62.300 -0.012 0.000 1.048 10 V CB -0.297 31.536 31.823 0.016 0.000 0.666 10 V HN 0.537 nan 8.190 nan 0.000 0.456 11 L N -0.409 120.843 121.223 0.048 0.000 2.109 11 L HA -0.050 4.290 4.340 0.000 0.000 0.207 11 L C 2.697 179.580 176.870 0.022 0.000 1.086 11 L CA 1.294 56.162 54.840 0.046 0.000 0.760 11 L CB -0.759 41.317 42.059 0.029 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.299 123.124 122.820 0.008 0.000 1.908 12 A HA -0.193 4.127 4.320 0.000 0.000 0.218 12 A C 2.505 180.089 177.584 0.001 0.000 1.181 12 A CA 1.800 53.836 52.037 -0.001 0.000 0.627 12 A CB -0.670 18.326 19.000 -0.007 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.445 13 A N -0.877 121.942 122.820 -0.003 0.000 1.969 13 A HA -0.013 4.307 4.320 0.000 0.000 0.218 13 A C 2.381 179.973 177.584 0.014 0.000 1.169 13 A CA 1.891 53.921 52.037 -0.012 0.000 0.635 13 A CB -0.638 18.329 19.000 -0.055 0.000 0.810 13 A HN 0.436 nan 8.150 nan 0.000 0.445 14 S N -0.335 115.392 115.700 0.044 0.000 2.406 14 S HA 0.067 4.537 4.470 0.000 0.000 0.228 14 S C 2.278 176.904 174.600 0.043 0.000 1.020 14 S CA 0.908 59.161 58.200 0.089 0.000 0.965 14 S CB -0.309 62.972 63.200 0.135 0.000 0.798 14 S HN 0.768 nan 8.310 nan 0.000 0.488 15 A N 1.173 124.003 122.820 0.016 0.000 1.877 15 A HA -0.043 4.277 4.320 0.000 0.000 0.216 15 A C 2.304 179.891 177.584 0.005 0.000 1.186 15 A CA 1.466 53.502 52.037 -0.002 0.000 0.620 15 A CB -0.916 18.077 19.000 -0.011 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 V N -0.089 119.830 119.914 0.008 0.000 2.343 16 V HA -0.171 3.949 4.120 0.000 0.000 0.247 16 V C 2.787 178.890 176.094 0.016 0.000 1.051 16 V CA 1.968 64.272 62.300 0.008 0.000 1.036 16 V CB -1.346 30.480 31.823 0.004 0.000 0.654 16 V HN 0.624 nan 8.190 nan 0.000 0.451 17 G N -0.601 108.215 108.800 0.027 0.000 2.408 17 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 17 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 17 G C 1.759 176.683 174.900 0.040 0.000 1.150 17 G CA 0.982 46.106 45.100 0.040 0.000 0.776 17 G HN 0.594 nan 8.290 nan 0.000 0.542 18 A N 0.937 123.778 122.820 0.035 0.000 1.873 18 A HA 0.182 4.502 4.320 0.000 0.000 0.215 18 A C 2.715 180.312 177.584 0.022 0.000 1.186 18 A CA 2.049 54.103 52.037 0.028 0.000 0.616 18 A CB -1.092 17.916 19.000 0.012 0.000 0.823 18 A HN 0.500 nan 8.150 nan 0.000 0.442 19 G N -1.163 107.647 108.800 0.015 0.000 2.422 19 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 19 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 19 G C 1.554 176.464 174.900 0.017 0.000 1.146 19 G CA 1.654 46.762 45.100 0.014 0.000 0.769 19 G HN 0.431 nan 8.290 nan 0.000 0.547 20 T N 1.590 116.155 114.554 0.019 0.000 2.746 20 T HA 0.039 4.389 4.350 0.000 0.000 0.267 20 T C 2.806 177.521 174.700 0.025 0.000 1.039 20 T CA 1.382 63.494 62.100 0.020 0.000 1.142 20 T CB -0.324 68.556 68.868 0.020 0.000 0.866 20 T HN 0.368 nan 8.240 nan 0.000 0.444 21 A N 1.765 124.604 122.820 0.032 0.000 1.972 21 A HA -0.050 4.270 4.320 0.000 0.000 0.219 21 A C 2.152 179.757 177.584 0.036 0.000 1.169 21 A CA 1.208 53.269 52.037 0.039 0.000 0.635 21 A CB -0.520 18.508 19.000 0.047 0.000 0.810 21 A HN 0.317 nan 8.150 nan 0.000 0.446 22 M N -0.304 119.314 119.600 0.029 0.000 2.549 22 M HA 0.067 4.547 4.480 0.000 0.000 0.260 22 M C 1.721 178.032 176.300 0.020 0.000 1.076 22 M CA 0.579 55.894 55.300 0.025 0.000 1.090 22 M CB -1.186 31.427 32.600 0.022 0.000 1.418 22 M HN 0.432 nan 8.290 nan 0.000 0.486 23 I N 0.252 120.834 120.570 0.019 0.000 2.530 23 I HA -0.240 3.930 4.170 0.000 0.000 0.257 23 I C 2.389 178.515 176.117 0.015 0.000 1.179 23 I CA 0.835 62.144 61.300 0.016 0.000 1.440 23 I CB -0.574 37.435 38.000 0.015 0.000 1.087 23 I HN 0.213 nan 8.210 nan 0.000 0.440 24 A N 1.085 123.917 122.820 0.019 0.000 2.076 24 A HA -0.132 4.188 4.320 0.000 0.000 0.220 24 A C 2.415 180.003 177.584 0.007 0.000 1.160 24 A CA 1.620 53.668 52.037 0.017 0.000 0.653 24 A CB -1.222 17.795 19.000 0.028 0.000 0.801 24 A HN 0.472 nan 8.150 nan 0.000 0.455 25 G N 0.108 108.912 108.800 0.006 0.000 2.501 25 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 25 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 25 G C 1.388 176.288 174.900 0.000 0.000 1.114 25 G CA 0.999 46.099 45.100 -0.000 0.000 0.757 25 G HN 0.539 nan 8.290 nan 0.000 0.559 26 I N 1.178 121.750 120.570 0.003 0.000 2.208 26 I HA -0.164 4.006 4.170 0.000 0.000 0.245 26 I C 3.064 179.182 176.117 0.002 0.000 1.097 26 I CA 1.095 62.398 61.300 0.004 0.000 1.363 26 I CB -0.519 37.484 38.000 0.005 0.000 1.051 26 I HN 0.254 nan 8.210 nan 0.000 0.413 27 G N 1.652 110.451 108.800 -0.001 0.000 2.511 27 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 27 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 27 G C -0.566 174.330 174.900 -0.006 0.000 1.218 27 G CA 0.842 45.939 45.100 -0.005 0.000 0.788 27 G HN 0.295 nan 8.290 nan 0.000 0.560 28 P HA -0.048 nan 4.420 nan 0.000 0.217 28 P C 2.058 179.358 177.300 0.001 0.000 1.148 28 P CA 1.678 64.770 63.100 -0.013 0.000 0.828 28 P CB -0.423 31.260 31.700 -0.028 0.000 0.783 29 G N -0.342 108.459 108.800 0.003 0.000 2.421 29 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 29 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 29 G C 1.612 176.524 174.900 0.021 0.000 1.171 29 G CA 0.783 45.889 45.100 0.010 0.000 0.775 29 G HN 0.148 nan 8.290 nan 0.000 0.543 30 V N 1.497 121.423 119.914 0.020 0.000 2.261 30 V HA -0.053 4.067 4.120 0.000 0.000 0.246 30 V C 3.152 179.279 176.094 0.054 0.000 1.047 30 V CA 2.150 64.469 62.300 0.032 0.000 1.015 30 V CB -1.164 30.668 31.823 0.015 0.000 0.642 30 V HN 0.435 nan 8.190 nan 0.000 0.446 31 G N -1.255 107.567 108.800 0.037 0.000 2.418 31 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 31 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 31 G C 1.511 176.471 174.900 0.101 0.000 1.158 31 G CA 0.714 45.847 45.100 0.054 0.000 0.771 31 G HN 0.557 nan 8.290 nan 0.000 0.545 32 Q N -0.033 119.804 119.800 0.061 0.000 2.230 32 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 32 Q C 2.783 178.815 176.000 0.055 0.000 0.963 32 Q CA 0.804 56.638 55.803 0.051 0.000 0.866 32 Q CB -0.190 28.562 28.738 0.022 0.000 0.931 32 Q HN 0.457 nan 8.270 nan 0.000 0.452 33 G N 0.038 108.876 108.800 0.062 0.000 2.408 33 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 33 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 33 G C 1.160 176.097 174.900 0.061 0.000 1.150 33 G CA 0.562 45.691 45.100 0.049 0.000 0.776 33 G HN 0.378 nan 8.290 nan 0.000 0.542 34 Y N 1.977 122.274 120.300 -0.005 0.000 2.145 34 Y HA 0.005 4.556 4.550 0.001 0.000 0.286 34 Y C 2.901 178.798 175.900 -0.004 0.000 1.145 34 Y CA 1.575 59.673 58.100 -0.004 0.000 1.148 34 Y CB -0.350 38.108 38.460 -0.004 0.000 0.981 34 Y HN 0.235 nan 8.280 nan 0.000 0.507 35 A N 0.587 123.454 122.820 0.079 0.000 1.940 35 A HA -0.144 4.176 4.320 0.000 0.000 0.219 35 A C 2.397 179.927 177.584 -0.089 0.000 1.176 35 A CA 1.906 53.938 52.037 -0.009 0.000 0.631 35 A CB -1.494 17.546 19.000 0.066 0.000 0.814 35 A HN 0.640 nan 8.150 nan 0.000 0.446 36 A N -0.483 122.301 122.820 -0.060 0.000 1.902 36 A HA 0.143 4.463 4.320 0.000 0.000 0.217 36 A C 2.415 179.939 177.584 -0.099 0.000 1.181 36 A CA 1.852 53.853 52.037 -0.060 0.000 0.623 36 A CB -1.369 17.612 19.000 -0.032 0.000 0.818 36 A HN 0.726 nan 8.150 nan 0.000 0.443 37 G N -0.147 108.565 108.800 -0.147 0.000 2.440 37 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 37 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 37 G C 1.586 176.363 174.900 -0.206 0.000 1.154 37 G CA 1.088 46.084 45.100 -0.172 0.000 0.767 37 G HN 0.416 nan 8.290 nan 0.000 0.552 38 K N 0.928 121.147 120.400 -0.301 0.000 2.155 38 K HA 0.144 4.464 4.320 0.000 0.000 0.203 38 K C 2.811 179.334 176.600 -0.129 0.000 1.052 38 K CA 1.015 57.157 56.287 -0.242 0.000 0.948 38 K CB -0.652 31.673 32.500 -0.292 0.000 0.728 38 K HN 0.275 nan 8.250 nan 0.000 0.448 39 A N 1.155 123.911 122.820 -0.106 0.000 1.933 39 A HA -0.102 4.218 4.320 0.000 0.000 0.218 39 A C 2.500 180.051 177.584 -0.055 0.000 1.175 39 A CA 1.399 53.398 52.037 -0.064 0.000 0.628 39 A CB -0.611 18.360 19.000 -0.049 0.000 0.814 39 A HN 0.045 nan 8.150 nan 0.000 0.444 40 V N 0.039 119.915 119.914 -0.063 0.000 2.295 40 V HA -0.262 3.858 4.120 0.000 0.000 0.246 40 V C 2.529 178.595 176.094 -0.046 0.000 1.049 40 V CA 2.295 64.565 62.300 -0.049 0.000 1.024 40 V CB -0.646 31.147 31.823 -0.050 0.000 0.648 40 V HN 0.795 nan 8.190 nan 0.000 0.447 41 E N -0.282 119.882 120.200 -0.060 0.000 2.153 41 E HA -0.188 4.162 4.350 0.000 0.000 0.194 41 E C 2.245 178.822 176.600 -0.039 0.000 0.988 41 E CA 1.472 57.842 56.400 -0.050 0.000 0.811 41 E CB -0.014 29.648 29.700 -0.064 0.000 0.746 41 E HN 0.566 nan 8.360 nan 0.000 0.466 42 S N -0.242 115.433 115.700 -0.041 0.000 2.406 42 S HA -0.082 4.388 4.470 0.000 0.000 0.224 42 S C 2.001 176.587 174.600 -0.023 0.000 1.030 42 S CA 0.846 59.028 58.200 -0.030 0.000 0.958 42 S CB 0.316 63.498 63.200 -0.031 0.000 0.811 42 S HN 0.420 nan 8.310 nan 0.000 0.489 43 V N 0.177 120.077 119.914 -0.024 0.000 2.809 43 V HA 0.156 4.276 4.120 0.000 0.000 0.256 43 V C 2.144 178.228 176.094 -0.016 0.000 1.080 43 V CA 1.202 63.491 62.300 -0.019 0.000 1.102 43 V CB -1.234 30.578 31.823 -0.018 0.000 0.705 43 V HN 0.364 nan 8.190 nan 0.000 0.475 44 A N 0.819 123.628 122.820 -0.019 0.000 1.897 44 A HA -0.045 4.275 4.320 0.000 0.000 0.215 44 A C 2.456 180.032 177.584 -0.013 0.000 1.181 44 A CA 1.629 53.657 52.037 -0.016 0.000 0.620 44 A CB -0.450 18.539 19.000 -0.018 0.000 0.821 44 A HN 0.530 nan 8.150 nan 0.000 0.443 45 R N -0.741 119.750 120.500 -0.014 0.000 2.127 45 R HA 0.042 4.382 4.340 0.000 0.000 0.217 45 R C 0.058 176.353 176.300 -0.010 0.000 1.074 45 R CA 0.910 57.004 56.100 -0.011 0.000 0.991 45 R CB 0.093 30.386 30.300 -0.012 0.000 0.895 45 R HN 0.564 nan 8.270 nan 0.000 0.450 46 Q N -0.202 119.592 119.800 -0.010 0.000 3.075 46 Q HA 0.205 4.545 4.340 0.000 0.000 0.318 46 Q C -2.369 173.626 176.000 -0.009 0.000 0.907 46 Q CA -1.546 54.252 55.803 -0.009 0.000 0.882 46 Q CB 1.663 30.396 28.738 -0.008 0.000 1.386 46 Q HN 0.017 nan 8.270 nan 0.000 0.408 47 P HA -0.226 nan 4.420 nan 0.000 0.218 47 P C 0.588 177.884 177.300 -0.007 0.000 1.146 47 P CA 1.496 64.591 63.100 -0.008 0.000 0.813 47 P CB 0.381 32.077 31.700 -0.007 0.000 0.778 48 E N 0.017 120.214 120.200 -0.006 0.000 2.106 48 E HA -0.054 4.296 4.350 0.000 0.000 0.192 48 E C 1.764 178.361 176.600 -0.005 0.000 0.984 48 E CA 1.267 57.664 56.400 -0.005 0.000 0.806 48 E CB -0.996 28.701 29.700 -0.004 0.000 0.750 48 E HN 0.179 nan 8.360 nan 0.000 0.458 49 A N 0.994 123.810 122.820 -0.006 0.000 2.411 49 A HA 0.099 4.419 4.320 0.000 0.000 0.251 49 A C 1.647 179.227 177.584 -0.007 0.000 1.317 49 A CA -0.040 51.994 52.037 -0.006 0.000 0.904 49 A CB -0.408 18.588 19.000 -0.006 0.000 0.993 49 A HN 0.097 nan 8.150 nan 0.000 0.504 50 K N 0.189 120.585 120.400 -0.007 0.000 2.063 50 K HA -0.140 4.180 4.320 0.000 0.000 0.208 50 K C 1.979 178.575 176.600 -0.007 0.000 1.048 50 K CA 1.609 57.891 56.287 -0.008 0.000 0.928 50 K CB -0.435 32.060 32.500 -0.008 0.000 0.713 50 K HN 0.417 nan 8.250 nan 0.000 0.442 51 G N 1.167 109.964 108.800 -0.006 0.000 2.514 51 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 51 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 51 G C 1.086 175.984 174.900 -0.004 0.000 1.198 51 G CA 1.301 46.398 45.100 -0.005 0.000 0.780 51 G HN 0.343 nan 8.290 nan 0.000 0.565 52 D N 0.347 120.745 120.400 -0.004 0.000 2.144 52 D HA -0.038 4.602 4.640 0.000 0.000 0.199 52 D C 2.562 178.859 176.300 -0.004 0.000 0.984 52 D CA 0.354 54.353 54.000 -0.003 0.000 0.834 52 D CB -0.161 40.638 40.800 -0.002 0.000 0.955 52 D HN 0.373 nan 8.370 nan 0.000 0.465 53 I N 0.463 121.029 120.570 -0.007 0.000 2.179 53 I HA -0.230 3.940 4.170 0.000 0.000 0.242 53 I C 2.321 178.433 176.117 -0.010 0.000 1.088 53 I CA 0.868 62.162 61.300 -0.010 0.000 1.357 53 I CB -0.034 37.958 38.000 -0.014 0.000 1.051 53 I HN -0.031 nan 8.210 nan 0.000 0.409 54 I N 0.032 120.596 120.570 -0.009 0.000 2.406 54 I HA -0.217 3.953 4.170 0.000 0.000 0.249 54 I C 2.711 178.824 176.117 -0.006 0.000 1.122 54 I CA 1.305 62.599 61.300 -0.009 0.000 1.431 54 I CB -0.222 37.773 38.000 -0.009 0.000 1.087 54 I HN 0.295 nan 8.210 nan 0.000 0.424 55 S N -0.296 115.402 115.700 -0.004 0.000 2.387 55 S HA -0.140 4.330 4.470 0.000 0.000 0.226 55 S C 1.944 176.544 174.600 -0.001 0.000 1.026 55 S CA 1.600 59.799 58.200 -0.002 0.000 0.972 55 S CB -0.680 62.519 63.200 -0.001 0.000 0.814 55 S HN 0.319 nan 8.310 nan 0.000 0.477 56 T N 2.199 116.753 114.554 -0.000 0.000 2.857 56 T HA 0.096 4.446 4.350 0.000 0.000 0.266 56 T C 1.716 176.418 174.700 0.004 0.000 1.048 56 T CA 1.350 63.451 62.100 0.003 0.000 1.139 56 T CB -0.371 68.499 68.868 0.003 0.000 0.874 56 T HN 0.453 nan 8.240 nan 0.000 0.455 57 M N 0.968 120.568 119.600 -0.001 0.000 2.086 57 M HA -0.105 4.375 4.480 0.000 0.000 0.261 57 M C 2.118 178.419 176.300 0.001 0.000 1.067 57 M CA 1.613 56.913 55.300 -0.001 0.000 1.116 57 M CB -0.275 32.319 32.600 -0.009 0.000 1.348 57 M HN 0.081 nan 8.290 nan 0.000 0.407 58 V N 0.827 120.740 119.914 -0.001 0.000 2.358 58 V HA -0.280 3.840 4.120 0.000 0.000 0.246 58 V C 2.422 178.516 176.094 -0.000 0.000 1.047 58 V CA 1.572 63.871 62.300 -0.002 0.000 1.035 58 V CB -0.706 31.116 31.823 -0.003 0.000 0.658 58 V HN 0.567 nan 8.190 nan 0.000 0.452 59 L N 0.330 121.554 121.223 0.002 0.000 2.017 59 L HA -0.116 4.224 4.340 0.000 0.000 0.208 59 L C 2.407 179.280 176.870 0.004 0.000 1.073 59 L CA 2.234 57.076 54.840 0.003 0.000 0.745 59 L CB -0.933 41.128 42.059 0.005 0.000 0.894 59 L HN 0.449 nan 8.230 nan 0.000 0.432 60 G N -1.328 107.477 108.800 0.009 0.000 2.408 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 60 G C 1.405 176.312 174.900 0.011 0.000 1.150 60 G CA 0.334 45.442 45.100 0.014 0.000 0.776 60 G HN 0.461 nan 8.290 nan 0.000 0.542 61 Q N 0.025 119.830 119.800 0.009 0.000 2.123 61 Q HA 0.086 4.426 4.340 0.000 0.000 0.199 61 Q C 3.011 179.006 176.000 -0.009 0.000 0.966 61 Q CA 0.954 56.759 55.803 0.004 0.000 0.845 61 Q CB -0.188 28.552 28.738 0.004 0.000 0.907 61 Q HN 0.470 nan 8.270 nan 0.000 0.439 62 A N 0.369 123.183 122.820 -0.010 0.000 1.902 62 A HA -0.155 4.165 4.320 0.000 0.000 0.217 62 A C 2.306 179.873 177.584 -0.028 0.000 1.181 62 A CA 1.372 53.398 52.037 -0.018 0.000 0.623 62 A CB -0.746 18.247 19.000 -0.011 0.000 0.818 62 A HN 0.214 nan 8.150 nan 0.000 0.443 63 V N -0.199 119.705 119.914 -0.018 0.000 2.343 63 V HA -0.250 3.870 4.120 0.000 0.000 0.247 63 V C 2.961 179.032 176.094 -0.039 0.000 1.051 63 V CA 1.940 64.227 62.300 -0.021 0.000 1.036 63 V CB -1.107 30.714 31.823 -0.004 0.000 0.654 63 V HN 0.612 nan 8.190 nan 0.000 0.451 64 A N -0.360 122.442 122.820 -0.029 0.000 2.172 64 A HA -0.173 4.147 4.320 0.000 0.000 0.216 64 A C 2.106 179.653 177.584 -0.062 0.000 1.154 64 A CA 1.575 53.591 52.037 -0.034 0.000 0.701 64 A CB -0.381 18.612 19.000 -0.010 0.000 0.789 64 A HN 0.580 nan 8.150 nan 0.000 0.465 65 E N 0.553 120.709 120.200 -0.074 0.000 2.371 65 E HA -0.096 4.254 4.350 0.000 0.000 0.194 65 E C 2.031 178.524 176.600 -0.180 0.000 1.012 65 E CA 1.162 57.505 56.400 -0.094 0.000 0.860 65 E CB -0.272 29.386 29.700 -0.069 0.000 0.811 65 E HN 0.650 nan 8.360 nan 0.000 0.502 66 S N -0.669 114.882 115.700 -0.247 0.000 2.370 66 S HA -0.235 4.235 4.470 0.000 0.000 0.226 66 S C 2.173 176.209 174.600 -0.941 0.000 1.033 66 S CA 1.816 59.711 58.200 -0.508 0.000 1.011 66 S CB -1.320 61.623 63.200 -0.428 0.000 0.852 66 S HN 0.432 nan 8.310 nan 0.000 0.457 67 T N -1.418 112.774 114.554 -0.603 0.000 2.995 67 T HA 0.193 4.543 4.350 0.000 0.000 0.269 67 T C 1.953 176.540 174.700 -0.189 0.000 1.091 67 T CA 0.955 62.815 62.100 -0.400 0.000 1.128 67 T CB -1.027 67.799 68.868 -0.070 0.000 0.891 67 T HN 0.494 nan 8.240 nan 0.000 0.492 68 G N 1.867 110.565 108.800 -0.171 0.000 2.408 68 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 68 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 68 G C 1.442 176.298 174.900 -0.074 0.000 1.150 68 G CA 0.556 45.606 45.100 -0.084 0.000 0.776 68 G HN 0.451 nan 8.290 nan 0.000 0.542 69 I N 0.258 120.741 120.570 -0.145 0.000 2.315 69 I HA -0.059 4.111 4.170 0.000 0.000 0.248 69 I C 2.475 178.622 176.117 0.051 0.000 1.117 69 I CA 0.518 61.776 61.300 -0.070 0.000 1.404 69 I CB -1.212 36.727 38.000 -0.101 0.000 1.071 69 I HN 0.137 nan 8.210 nan 0.000 0.419 70 Y N 1.203 121.510 120.300 0.012 0.000 2.145 70 Y HA -0.136 4.416 4.550 0.002 0.000 0.286 70 Y C 3.009 178.917 175.900 0.014 0.000 1.145 70 Y CA 0.808 58.915 58.100 0.011 0.000 1.148 70 Y CB -1.442 37.024 38.460 0.010 0.000 0.981 70 Y HN 0.089 nan 8.280 nan 0.000 0.507 71 S N -0.025 115.776 115.700 0.167 0.000 2.382 71 S HA -0.143 4.327 4.470 0.000 0.000 0.228 71 S C 2.101 176.747 174.600 0.077 0.000 1.027 71 S CA 1.084 59.344 58.200 0.101 0.000 0.991 71 S CB -0.655 62.586 63.200 0.067 0.000 0.823 71 S HN 0.339 nan 8.310 nan 0.000 0.469 72 L N 1.681 122.943 121.223 0.066 0.000 2.083 72 L HA -0.025 4.315 4.340 0.000 0.000 0.209 72 L C 2.105 179.017 176.870 0.070 0.000 1.083 72 L CA 1.593 56.468 54.840 0.058 0.000 0.752 72 L CB -0.670 41.414 42.059 0.043 0.000 0.899 72 L HN 0.126 nan 8.230 nan 0.000 0.433 73 V N -0.415 119.551 119.914 0.085 0.000 2.427 73 V HA -0.239 3.881 4.120 0.000 0.000 0.248 73 V C 2.489 178.621 176.094 0.064 0.000 1.051 73 V CA 1.353 63.701 62.300 0.079 0.000 1.048 73 V CB -0.480 31.399 31.823 0.094 0.000 0.666 73 V HN 0.356 nan 8.190 nan 0.000 0.456 74 I N 0.619 121.228 120.570 0.065 0.000 2.315 74 I HA -0.172 3.998 4.170 0.000 0.000 0.248 74 I C 2.649 178.791 176.117 0.042 0.000 1.117 74 I CA 1.873 63.201 61.300 0.045 0.000 1.404 74 I CB -1.532 36.499 38.000 0.052 0.000 1.071 74 I HN 0.305 nan 8.210 nan 0.000 0.419 75 A N 0.619 123.469 122.820 0.049 0.000 1.930 75 A HA -0.111 4.209 4.320 0.000 0.000 0.217 75 A C 2.347 179.954 177.584 0.040 0.000 1.175 75 A CA 1.091 53.151 52.037 0.039 0.000 0.627 75 A CB -0.686 18.338 19.000 0.040 0.000 0.815 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 L N -0.797 120.472 121.223 0.076 0.000 2.240 76 L HA -0.037 4.303 4.340 0.000 0.000 0.211 76 L C 2.285 179.230 176.870 0.125 0.000 1.106 76 L CA 0.536 55.463 54.840 0.144 0.000 0.793 76 L CB -0.333 41.830 42.059 0.173 0.000 0.927 76 L HN 0.360 nan 8.230 nan 0.000 0.446 77 I N -0.340 120.266 120.570 0.060 0.000 2.233 77 I HA -0.279 3.891 4.170 0.000 0.000 0.243 77 I C 2.323 178.434 176.117 -0.010 0.000 1.093 77 I CA 1.228 62.542 61.300 0.022 0.000 1.380 77 I CB -0.082 37.909 38.000 -0.015 0.000 1.067 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 L N 0.099 121.314 121.223 -0.013 0.000 2.131 78 L HA -0.213 4.127 4.340 0.000 0.000 0.210 78 L C 2.351 179.193 176.870 -0.047 0.000 1.092 78 L CA 1.220 56.052 54.840 -0.013 0.000 0.759 78 L CB -0.346 41.730 42.059 0.029 0.000 0.903 78 L HN 0.294 nan 8.230 nan 0.000 0.435 79 L N -2.408 118.749 121.223 -0.109 0.000 2.202 79 L HA -0.107 4.233 4.340 0.000 0.000 0.205 79 L C 1.645 178.287 176.870 -0.379 0.000 1.083 79 L CA 1.191 55.847 54.840 -0.307 0.000 0.790 79 L CB -0.179 41.564 42.059 -0.526 0.000 0.942 79 L HN 0.243 nan 8.230 nan 0.000 0.452 80 Y N -1.361 118.940 120.300 0.001 0.000 2.432 80 Y HA 0.402 4.952 4.550 -0.000 0.000 0.252 80 Y C 1.031 176.925 175.900 -0.010 0.000 1.097 80 Y CA -0.056 58.043 58.100 -0.002 0.000 1.250 80 Y CB 0.849 39.309 38.460 -0.001 0.000 1.245 80 Y HN -0.003 nan 8.280 nan 0.000 0.522 81 A N 0.543 123.425 122.820 0.103 0.000 3.045 81 A HA 0.148 4.468 4.320 0.000 0.000 0.244 81 A C -0.685 176.885 177.584 -0.023 0.000 0.917 81 A CA -0.521 51.540 52.037 0.041 0.000 1.075 81 A CB -0.370 18.650 19.000 0.033 0.000 1.202 81 A HN 0.195 nan 8.150 nan 0.000 0.486 82 N N 1.756 120.440 118.700 -0.026 0.000 2.440 82 N HA 0.080 4.820 4.740 0.000 0.000 0.265 82 N C -1.755 173.677 175.510 -0.129 0.000 1.239 82 N CA -0.487 52.518 53.050 -0.074 0.000 0.909 82 N CB 1.275 39.759 38.487 -0.005 0.000 1.066 82 N HN 0.159 nan 8.380 nan 0.000 0.474 83 P HA 0.107 nan 4.420 nan 0.000 0.255 83 P C 0.564 177.699 177.300 -0.275 0.000 1.248 83 P CA 0.552 63.460 63.100 -0.320 0.000 0.807 83 P CB 0.087 31.517 31.700 -0.450 0.000 1.150 84 F N 0.069 120.024 119.950 0.008 0.000 2.317 84 F HA -0.070 4.455 4.527 -0.003 0.000 0.293 84 F C 2.387 178.193 175.800 0.010 0.000 1.085 84 F CA 0.408 58.413 58.000 0.008 0.000 1.390 84 F CB -0.868 38.137 39.000 0.008 0.000 1.077 84 F HN -0.281 nan 8.300 nan 0.000 0.517 85 V N -1.270 118.749 119.914 0.175 0.000 2.469 85 V HA -0.146 3.974 4.120 0.000 0.000 0.251 85 V C 2.156 178.295 176.094 0.076 0.000 1.064 85 V CA 2.116 64.482 62.300 0.109 0.000 1.066 85 V CB -1.769 30.098 31.823 0.075 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.018 108.852 108.800 0.058 0.000 2.511 86 G HA2 0.018 3.978 3.960 0.000 0.000 0.217 86 G HA3 0.018 3.978 3.960 0.000 0.000 0.217 86 G C 1.463 176.392 174.900 0.047 0.000 1.133 86 G CA 0.664 45.787 45.100 0.039 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.168 121.434 121.223 0.072 0.000 2.492 87 L HA 0.281 4.621 4.340 0.000 0.000 0.223 87 L C 0.725 177.633 176.870 0.063 0.000 1.132 87 L CA -0.189 54.694 54.840 0.073 0.000 0.850 87 L CB -0.157 41.970 42.059 0.113 0.000 0.966 87 L HN 0.080 nan 8.230 nan 0.000 0.454 88 L N 0.829 122.092 121.223 0.066 0.000 2.360 88 L HA 0.394 4.734 4.340 0.000 0.000 0.276 88 L C 0.924 177.815 176.870 0.036 0.000 1.121 88 L CA 0.196 55.066 54.840 0.050 0.000 0.845 88 L CB 0.225 42.318 42.059 0.056 0.000 1.143 88 L HN 0.259 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