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_f 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 2 D N 3.347 123.808 120.400 0.101 0.000 2.294 2 D HA 0.214 4.854 4.640 -0.000 0.000 0.250 2 D C 0.261 176.630 176.300 0.115 0.000 1.058 2 D CA -0.454 53.609 54.000 0.106 0.000 0.950 2 D CB 1.504 42.376 40.800 0.119 0.000 1.158 2 D HN 0.794 nan 8.370 nan 0.000 0.453 3 M N 2.086 121.735 119.600 0.082 0.000 2.236 3 M HA -0.000 4.480 4.480 -0.000 0.000 0.266 3 M C 1.748 178.101 176.300 0.089 0.000 1.070 3 M CA 0.854 56.194 55.300 0.068 0.000 1.137 3 M CB -0.960 31.668 32.600 0.046 0.000 1.378 3 M HN 0.534 nan 8.290 nan 0.000 0.426 4 L N -0.282 120.996 121.223 0.092 0.000 2.079 4 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 4 L C 2.200 179.164 176.870 0.157 0.000 1.081 4 L CA 1.928 56.822 54.840 0.090 0.000 0.752 4 L CB -0.951 41.139 42.059 0.052 0.000 0.896 4 L HN 0.462 nan 8.230 nan 0.000 0.433 5 F N -0.567 119.383 119.950 0.000 0.000 2.113 5 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 5 F C 2.349 178.146 175.800 -0.005 0.000 1.103 5 F CA 0.868 58.866 58.000 -0.003 0.000 1.248 5 F CB -0.061 38.936 39.000 -0.004 0.000 0.999 5 F HN 0.240 nan 8.300 nan 0.000 0.475 6 A N 1.201 124.118 122.820 0.162 0.000 1.865 6 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 6 A C 2.072 179.690 177.584 0.057 0.000 1.191 6 A CA 2.231 54.280 52.037 0.020 0.000 0.623 6 A CB -0.767 18.233 19.000 0.001 0.000 0.826 6 A HN 0.498 nan 8.150 nan 0.000 0.444 7 K N -0.961 119.487 120.400 0.081 0.000 2.097 7 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 7 K C 1.965 178.612 176.600 0.078 0.000 1.050 7 K CA 1.552 57.882 56.287 0.072 0.000 0.938 7 K CB -0.754 31.784 32.500 0.064 0.000 0.718 7 K HN 0.370 nan 8.250 nan 0.000 0.442 8 T N 1.842 116.461 114.554 0.108 0.000 2.665 8 T HA -0.149 4.200 4.350 -0.000 0.000 0.268 8 T C 2.081 176.841 174.700 0.099 0.000 1.035 8 T CA 1.789 63.951 62.100 0.103 0.000 1.151 8 T CB -0.309 68.631 68.868 0.120 0.000 0.862 8 T HN 0.293 nan 8.240 nan 0.000 0.438 9 V N 0.334 120.318 119.914 0.116 0.000 2.407 9 V HA -0.036 4.084 4.120 -0.000 0.000 0.245 9 V C 2.348 178.443 176.094 0.001 0.000 1.041 9 V CA 1.269 63.604 62.300 0.058 0.000 1.040 9 V CB -0.800 31.044 31.823 0.034 0.000 0.671 9 V HN 0.312 nan 8.190 nan 0.000 0.455 10 V N 0.388 120.296 119.914 -0.009 0.000 2.287 10 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 10 V C 2.614 178.726 176.094 0.031 0.000 1.053 10 V CA 2.860 65.144 62.300 -0.028 0.000 1.027 10 V CB -0.436 31.390 31.823 0.006 0.000 0.646 10 V HN 0.598 nan 8.190 nan 0.000 0.447 11 L N -0.603 120.652 121.223 0.052 0.000 2.072 11 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 11 L C 2.705 179.595 176.870 0.033 0.000 1.079 11 L CA 1.337 56.209 54.840 0.053 0.000 0.752 11 L CB -0.858 41.227 42.059 0.043 0.000 0.906 11 L HN 0.361 nan 8.230 nan 0.000 0.436 12 A N 0.484 123.320 122.820 0.026 0.000 1.873 12 A HA -0.261 4.058 4.320 -0.000 0.000 0.218 12 A C 2.573 180.162 177.584 0.009 0.000 1.193 12 A CA 2.090 54.137 52.037 0.017 0.000 0.629 12 A CB -0.899 18.114 19.000 0.023 0.000 0.826 12 A HN 0.399 nan 8.150 nan 0.000 0.447 13 A N -0.587 122.231 122.820 -0.003 0.000 1.892 13 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 13 A C 2.443 180.034 177.584 0.012 0.000 1.188 13 A CA 2.337 54.364 52.037 -0.016 0.000 0.631 13 A CB -1.099 17.860 19.000 -0.068 0.000 0.822 13 A HN 0.495 nan 8.150 nan 0.000 0.447 14 S N -0.249 115.477 115.700 0.043 0.000 2.387 14 S HA -0.131 4.339 4.470 -0.000 0.000 0.230 14 S C 2.257 176.883 174.600 0.043 0.000 1.035 14 S CA 1.375 59.628 58.200 0.088 0.000 1.014 14 S CB -0.516 62.760 63.200 0.127 0.000 0.836 14 S HN 0.840 nan 8.310 nan 0.000 0.466 15 A N 1.105 123.936 122.820 0.019 0.000 1.855 15 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 15 A C 2.368 179.955 177.584 0.006 0.000 1.191 15 A CA 1.579 53.617 52.037 0.002 0.000 0.613 15 A CB -1.008 17.990 19.000 -0.005 0.000 0.829 15 A HN 0.331 nan 8.150 nan 0.000 0.442 16 V N 0.120 120.039 119.914 0.008 0.000 2.255 16 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 16 V C 2.839 178.942 176.094 0.016 0.000 1.051 16 V CA 2.152 64.457 62.300 0.009 0.000 1.018 16 V CB -1.556 30.270 31.823 0.005 0.000 0.641 16 V HN 0.627 nan 8.190 nan 0.000 0.445 17 G N -0.734 108.081 108.800 0.024 0.000 2.450 17 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 17 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 17 G C 1.731 176.652 174.900 0.036 0.000 1.130 17 G CA 1.096 46.217 45.100 0.035 0.000 0.760 17 G HN 0.632 nan 8.290 nan 0.000 0.557 18 A N 0.799 123.637 122.820 0.030 0.000 1.873 18 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 18 A C 2.693 180.288 177.584 0.019 0.000 1.186 18 A CA 2.016 54.066 52.037 0.023 0.000 0.616 18 A CB -0.952 18.051 19.000 0.006 0.000 0.823 18 A HN 0.493 nan 8.150 nan 0.000 0.442 19 G N -1.418 107.390 108.800 0.014 0.000 2.421 19 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 19 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 19 G C 1.504 176.413 174.900 0.016 0.000 1.143 19 G CA 1.513 46.620 45.100 0.012 0.000 0.784 19 G HN 0.428 nan 8.290 nan 0.000 0.541 20 T N 1.927 116.492 114.554 0.017 0.000 2.674 20 T HA -0.035 4.315 4.350 -0.000 0.000 0.265 20 T C 2.840 177.554 174.700 0.023 0.000 1.039 20 T CA 1.506 63.617 62.100 0.019 0.000 1.150 20 T CB -0.470 68.409 68.868 0.019 0.000 0.864 20 T HN 0.349 nan 8.240 nan 0.000 0.427 21 A N 1.688 124.526 122.820 0.029 0.000 1.997 21 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 21 A C 2.056 179.660 177.584 0.034 0.000 1.172 21 A CA 1.450 53.509 52.037 0.037 0.000 0.645 21 A CB -0.579 18.447 19.000 0.044 0.000 0.813 21 A HN 0.327 nan 8.150 nan 0.000 0.454 22 M N -0.608 119.008 119.600 0.027 0.000 2.618 22 M HA 0.233 4.713 4.480 -0.000 0.000 0.240 22 M C 1.453 177.764 176.300 0.019 0.000 1.123 22 M CA 0.190 55.504 55.300 0.024 0.000 1.060 22 M CB -0.945 31.668 32.600 0.021 0.000 1.535 22 M HN 0.421 nan 8.290 nan 0.000 0.507 23 I N -0.110 120.471 120.570 0.019 0.000 2.830 23 I HA -0.160 4.010 4.170 -0.000 0.000 0.263 23 I C 2.287 178.413 176.117 0.014 0.000 1.230 23 I CA 0.441 61.750 61.300 0.015 0.000 1.480 23 I CB -0.339 37.670 38.000 0.015 0.000 1.095 23 I HN 0.206 nan 8.210 nan 0.000 0.455 24 A N 0.985 123.816 122.820 0.018 0.000 1.978 24 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 24 A C 2.371 179.959 177.584 0.006 0.000 1.170 24 A CA 1.733 53.780 52.037 0.017 0.000 0.636 24 A CB -1.194 17.823 19.000 0.028 0.000 0.810 24 A HN 0.457 nan 8.150 nan 0.000 0.448 25 G N -0.312 108.490 108.800 0.005 0.000 2.559 25 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 25 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 25 G C 1.345 176.244 174.900 -0.001 0.000 1.126 25 G CA 0.743 45.842 45.100 -0.002 0.000 0.778 25 G HN 0.508 nan 8.290 nan 0.000 0.543 26 I N 1.182 121.753 120.570 0.003 0.000 2.194 26 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 26 I C 2.968 179.087 176.117 0.002 0.000 1.093 26 I CA 1.349 62.651 61.300 0.004 0.000 1.355 26 I CB -0.254 37.749 38.000 0.006 0.000 1.046 26 I HN 0.278 nan 8.210 nan 0.000 0.413 27 G N 0.944 109.743 108.800 -0.001 0.000 2.394 27 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.214 27 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.214 27 G C -0.609 174.287 174.900 -0.006 0.000 1.176 27 G CA 0.406 45.504 45.100 -0.004 0.000 0.786 27 G HN 0.312 nan 8.290 nan 0.000 0.533 28 P HA -0.015 nan 4.420 nan 0.000 0.219 28 P C 2.023 179.323 177.300 0.001 0.000 1.146 28 P CA 1.570 64.662 63.100 -0.013 0.000 0.808 28 P CB -0.310 31.373 31.700 -0.027 0.000 0.779 29 G N -0.641 108.161 108.800 0.003 0.000 2.443 29 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.219 29 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.219 29 G C 1.518 176.432 174.900 0.022 0.000 1.131 29 G CA 0.410 45.516 45.100 0.011 0.000 0.775 29 G HN 0.164 nan 8.290 nan 0.000 0.547 30 V N 1.305 121.233 119.914 0.023 0.000 2.273 30 V HA 0.024 4.144 4.120 -0.000 0.000 0.242 30 V C 3.132 179.262 176.094 0.059 0.000 1.035 30 V CA 1.964 64.286 62.300 0.036 0.000 1.013 30 V CB -1.025 30.810 31.823 0.021 0.000 0.652 30 V HN 0.384 nan 8.190 nan 0.000 0.452 31 G N -0.914 107.910 108.800 0.040 0.000 2.440 31 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.218 31 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.218 31 G C 1.489 176.448 174.900 0.098 0.000 1.154 31 G CA 0.798 45.933 45.100 0.059 0.000 0.767 31 G HN 0.565 nan 8.290 nan 0.000 0.552 32 Q N -0.060 119.775 119.800 0.058 0.000 2.311 32 Q HA 0.077 4.416 4.340 -0.000 0.000 0.203 32 Q C 2.741 178.770 176.000 0.050 0.000 0.954 32 Q CA 0.658 56.490 55.803 0.048 0.000 0.885 32 Q CB -0.046 28.704 28.738 0.021 0.000 0.963 32 Q HN 0.461 nan 8.270 nan 0.000 0.471 33 G N -0.008 108.827 108.800 0.058 0.000 2.408 33 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.215 33 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.215 33 G C 1.111 176.037 174.900 0.043 0.000 1.156 33 G CA 0.300 45.424 45.100 0.041 0.000 0.793 33 G HN 0.322 nan 8.290 nan 0.000 0.535 34 Y N 2.005 122.302 120.300 -0.005 0.000 2.049 34 Y HA -0.108 4.442 4.550 -0.000 0.000 0.277 34 Y C 2.999 178.896 175.900 -0.004 0.000 1.143 34 Y CA 2.051 60.149 58.100 -0.004 0.000 1.115 34 Y CB -0.465 37.993 38.460 -0.004 0.000 0.975 34 Y HN 0.239 nan 8.280 nan 0.000 0.487 35 A N 0.344 123.258 122.820 0.158 0.000 1.997 35 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 35 A C 2.308 179.862 177.584 -0.050 0.000 1.172 35 A CA 2.236 54.309 52.037 0.059 0.000 0.645 35 A CB -1.507 17.546 19.000 0.088 0.000 0.813 35 A HN 0.675 nan 8.150 nan 0.000 0.454 36 A N -0.942 121.848 122.820 -0.050 0.000 2.021 36 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 36 A C 2.336 179.861 177.584 -0.098 0.000 1.163 36 A CA 1.414 53.417 52.037 -0.056 0.000 0.676 36 A CB -1.113 17.869 19.000 -0.031 0.000 0.818 36 A HN 0.699 nan 8.150 nan 0.000 0.453 37 G N 0.295 109.000 108.800 -0.158 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 1.609 176.374 174.900 -0.225 0.000 1.154 37 G CA 1.127 46.105 45.100 -0.203 0.000 0.767 37 G HN 0.389 nan 8.290 nan 0.000 0.552 38 K N 0.961 121.185 120.400 -0.293 0.000 2.076 38 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 38 K C 2.899 179.434 176.600 -0.108 0.000 1.051 38 K CA 1.020 57.179 56.287 -0.213 0.000 0.949 38 K CB -1.099 31.274 32.500 -0.212 0.000 0.726 38 K HN 0.227 nan 8.250 nan 0.000 0.443 39 A N 1.506 124.276 122.820 -0.084 0.000 1.884 39 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 39 A C 2.546 180.102 177.584 -0.047 0.000 1.197 39 A CA 2.338 54.346 52.037 -0.049 0.000 0.637 39 A CB -1.034 17.944 19.000 -0.037 0.000 0.827 39 A HN 0.052 nan 8.150 nan 0.000 0.450 40 V N -0.034 119.846 119.914 -0.056 0.000 2.255 40 V HA -0.327 3.792 4.120 -0.000 0.000 0.247 40 V C 2.591 178.659 176.094 -0.044 0.000 1.051 40 V CA 2.577 64.849 62.300 -0.046 0.000 1.018 40 V CB -0.813 30.980 31.823 -0.051 0.000 0.641 40 V HN 0.826 nan 8.190 nan 0.000 0.445 41 E N 0.036 120.202 120.200 -0.056 0.000 2.070 41 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 41 E C 2.289 178.868 176.600 -0.035 0.000 1.004 41 E CA 1.910 58.282 56.400 -0.047 0.000 0.805 41 E CB -0.178 29.485 29.700 -0.061 0.000 0.744 41 E HN 0.597 nan 8.360 nan 0.000 0.451 42 S N 0.118 115.797 115.700 -0.036 0.000 2.368 42 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 42 S C 2.118 176.706 174.600 -0.019 0.000 1.030 42 S CA 1.371 59.556 58.200 -0.024 0.000 0.999 42 S CB -0.258 62.929 63.200 -0.022 0.000 0.844 42 S HN 0.424 nan 8.310 nan 0.000 0.459 43 V N 0.527 120.429 119.914 -0.020 0.000 2.626 43 V HA 0.030 4.150 4.120 -0.000 0.000 0.252 43 V C 2.299 178.385 176.094 -0.015 0.000 1.067 43 V CA 1.213 63.504 62.300 -0.016 0.000 1.081 43 V CB -1.512 30.302 31.823 -0.015 0.000 0.686 43 V HN 0.423 nan 8.190 nan 0.000 0.468 44 A N 0.637 123.447 122.820 -0.017 0.000 1.897 44 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 44 A C 2.476 180.053 177.584 -0.012 0.000 1.181 44 A CA 1.389 53.417 52.037 -0.015 0.000 0.620 44 A CB -0.429 18.561 19.000 -0.017 0.000 0.821 44 A HN 0.452 nan 8.150 nan 0.000 0.443 45 R N 0.075 120.567 120.500 -0.013 0.000 2.062 45 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 45 R C 0.310 176.605 176.300 -0.008 0.000 1.136 45 R CA 1.442 57.536 56.100 -0.010 0.000 0.948 45 R CB -0.324 29.970 30.300 -0.010 0.000 0.845 45 R HN 0.788 nan 8.270 nan 0.000 0.430 46 Q N 0.048 119.843 119.800 -0.008 0.000 2.907 46 Q HA 0.282 4.622 4.340 -0.000 0.000 0.262 46 Q C -2.587 173.409 176.000 -0.007 0.000 0.997 46 Q CA -1.977 53.822 55.803 -0.006 0.000 0.797 46 Q CB 1.700 30.435 28.738 -0.005 0.000 1.228 46 Q HN -0.072 nan 8.270 nan 0.000 0.466 47 P HA -0.246 nan 4.420 nan 0.000 0.218 47 P C 0.453 177.750 177.300 -0.005 0.000 1.152 47 P CA 1.878 64.974 63.100 -0.006 0.000 0.857 47 P CB 0.324 32.021 31.700 -0.006 0.000 0.787 48 E N -0.705 119.492 120.200 -0.004 0.000 2.358 48 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 48 E C 1.683 178.281 176.600 -0.003 0.000 1.010 48 E CA 0.887 57.285 56.400 -0.003 0.000 0.856 48 E CB -1.126 28.572 29.700 -0.003 0.000 0.795 48 E HN 0.185 nan 8.360 nan 0.000 0.504 49 A N 0.931 123.749 122.820 -0.004 0.000 2.278 49 A HA 0.091 4.411 4.320 -0.000 0.000 0.212 49 A C 1.827 179.409 177.584 -0.004 0.000 1.213 49 A CA 0.266 52.301 52.037 -0.003 0.000 0.840 49 A CB -0.360 18.638 19.000 -0.003 0.000 0.866 49 A HN 0.125 nan 8.150 nan 0.000 0.489 50 K N 0.213 120.610 120.400 -0.005 0.000 2.057 50 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 50 K C 2.034 178.632 176.600 -0.004 0.000 1.049 50 K CA 1.480 57.764 56.287 -0.006 0.000 0.931 50 K CB -0.516 31.980 32.500 -0.006 0.000 0.714 50 K HN 0.381 nan 8.250 nan 0.000 0.440 51 G N 1.453 110.251 108.800 -0.003 0.000 2.631 51 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 51 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 51 G C 1.055 175.954 174.900 -0.001 0.000 1.214 51 G CA 1.548 46.646 45.100 -0.002 0.000 0.785 51 G HN 0.383 nan 8.290 nan 0.000 0.596 52 D N 0.401 120.800 120.400 -0.001 0.000 2.182 52 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 52 D C 2.529 178.829 176.300 -0.000 0.000 0.986 52 D CA 0.503 54.504 54.000 0.000 0.000 0.847 52 D CB -0.153 40.647 40.800 0.001 0.000 0.942 52 D HN 0.420 nan 8.370 nan 0.000 0.467 53 I N 0.737 121.305 120.570 -0.002 0.000 2.142 53 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 53 I C 2.188 178.303 176.117 -0.004 0.000 1.078 53 I CA 0.645 61.942 61.300 -0.004 0.000 1.343 53 I CB -0.063 37.932 38.000 -0.008 0.000 1.046 53 I HN -0.043 nan 8.210 nan 0.000 0.405 54 I N 0.739 121.307 120.570 -0.005 0.000 2.202 54 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 54 I C 2.873 178.989 176.117 -0.001 0.000 1.091 54 I CA 1.919 63.216 61.300 -0.004 0.000 1.368 54 I CB -1.668 36.329 38.000 -0.005 0.000 1.058 54 I HN 0.327 nan 8.210 nan 0.000 0.410 55 S N 0.064 115.763 115.700 -0.000 0.000 2.382 55 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 55 S C 1.985 176.587 174.600 0.003 0.000 1.027 55 S CA 1.703 59.903 58.200 0.001 0.000 0.991 55 S CB -1.083 62.118 63.200 0.001 0.000 0.823 55 S HN 0.438 nan 8.310 nan 0.000 0.469 56 T N 2.433 116.990 114.554 0.004 0.000 2.737 56 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 56 T C 1.754 176.459 174.700 0.010 0.000 1.038 56 T CA 1.463 63.567 62.100 0.008 0.000 1.144 56 T CB -0.432 68.442 68.868 0.009 0.000 0.866 56 T HN 0.392 nan 8.240 nan 0.000 0.434 57 M N 1.078 120.682 119.600 0.007 0.000 2.065 57 M HA -0.149 4.331 4.480 -0.000 0.000 0.259 57 M C 2.272 178.577 176.300 0.007 0.000 1.071 57 M CA 1.760 57.065 55.300 0.008 0.000 1.109 57 M CB -0.459 32.142 32.600 0.001 0.000 1.313 57 M HN 0.098 nan 8.290 nan 0.000 0.408 58 V N 0.954 120.870 119.914 0.003 0.000 2.282 58 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 58 V C 2.460 178.555 176.094 0.002 0.000 1.057 58 V CA 1.977 64.278 62.300 0.001 0.000 1.032 58 V CB -0.871 30.952 31.823 -0.000 0.000 0.645 58 V HN 0.583 nan 8.190 nan 0.000 0.447 59 L N 0.040 121.265 121.223 0.004 0.000 2.042 59 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 59 L C 2.344 179.217 176.870 0.005 0.000 1.076 59 L CA 2.201 57.044 54.840 0.004 0.000 0.749 59 L CB -0.846 41.217 42.059 0.006 0.000 0.893 59 L HN 0.477 nan 8.230 nan 0.000 0.432 60 G N -1.567 107.238 108.800 0.009 0.000 2.395 60 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.214 60 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.214 60 G C 1.365 176.271 174.900 0.010 0.000 1.177 60 G CA 0.217 45.325 45.100 0.013 0.000 0.794 60 G HN 0.396 nan 8.290 nan 0.000 0.532 61 Q N 0.303 120.110 119.800 0.011 0.000 2.112 61 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 61 Q C 3.001 178.996 176.000 -0.009 0.000 0.987 61 Q CA 1.375 57.181 55.803 0.005 0.000 0.858 61 Q CB -0.313 28.429 28.738 0.007 0.000 0.905 61 Q HN 0.464 nan 8.270 nan 0.000 0.420 62 A N 0.352 123.167 122.820 -0.009 0.000 1.892 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 62 A C 2.344 179.912 177.584 -0.027 0.000 1.188 62 A CA 1.784 53.811 52.037 -0.017 0.000 0.631 62 A CB -0.923 18.071 19.000 -0.010 0.000 0.822 62 A HN 0.238 nan 8.150 nan 0.000 0.447 63 V N -0.190 119.713 119.914 -0.018 0.000 2.287 63 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 63 V C 3.026 179.095 176.094 -0.042 0.000 1.053 63 V CA 2.060 64.346 62.300 -0.022 0.000 1.027 63 V CB -1.313 30.506 31.823 -0.007 0.000 0.646 63 V HN 0.635 nan 8.190 nan 0.000 0.447 64 A N -0.364 122.437 122.820 -0.032 0.000 2.070 64 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 64 A C 2.132 179.677 177.584 -0.066 0.000 1.159 64 A CA 1.888 53.901 52.037 -0.039 0.000 0.656 64 A CB -0.496 18.495 19.000 -0.015 0.000 0.800 64 A HN 0.587 nan 8.150 nan 0.000 0.453 65 E N 0.739 120.896 120.200 -0.072 0.000 2.204 65 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 65 E C 2.165 178.657 176.600 -0.180 0.000 0.989 65 E CA 1.381 57.725 56.400 -0.094 0.000 0.824 65 E CB -0.298 29.362 29.700 -0.068 0.000 0.756 65 E HN 0.719 nan 8.360 nan 0.000 0.477 66 S N -0.688 114.865 115.700 -0.246 0.000 2.365 66 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 66 S C 2.215 176.258 174.600 -0.928 0.000 1.039 66 S CA 1.945 59.842 58.200 -0.504 0.000 1.033 66 S CB -1.470 61.464 63.200 -0.442 0.000 0.887 66 S HN 0.457 nan 8.310 nan 0.000 0.447 67 T N -1.247 112.938 114.554 -0.615 0.000 2.962 67 T HA 0.169 4.519 4.350 -0.000 0.000 0.270 67 T C 1.914 176.491 174.700 -0.205 0.000 1.088 67 T CA 1.021 62.863 62.100 -0.430 0.000 1.127 67 T CB -1.006 67.807 68.868 -0.093 0.000 0.883 67 T HN 0.508 nan 8.240 nan 0.000 0.493 68 G N 1.672 110.364 108.800 -0.180 0.000 2.403 68 G HA2 0.003 3.963 3.960 -0.000 0.000 0.216 68 G HA3 0.003 3.963 3.960 -0.000 0.000 0.216 68 G C 1.462 176.320 174.900 -0.069 0.000 1.154 68 G CA 0.452 45.501 45.100 -0.086 0.000 0.784 68 G HN 0.453 nan 8.290 nan 0.000 0.538 69 I N 0.297 120.788 120.570 -0.131 0.000 2.315 69 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 69 I C 2.489 178.643 176.117 0.061 0.000 1.117 69 I CA 0.707 61.975 61.300 -0.053 0.000 1.404 69 I CB -1.118 36.836 38.000 -0.077 0.000 1.071 69 I HN 0.132 nan 8.210 nan 0.000 0.419 70 Y N 1.526 121.833 120.300 0.011 0.000 2.114 70 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 70 Y C 3.010 178.917 175.900 0.013 0.000 1.143 70 Y CA 0.890 58.997 58.100 0.011 0.000 1.135 70 Y CB -1.522 36.943 38.460 0.009 0.000 0.980 70 Y HN 0.112 nan 8.280 nan 0.000 0.499 71 S N 0.195 115.996 115.700 0.170 0.000 2.387 71 S HA -0.185 4.284 4.470 -0.000 0.000 0.230 71 S C 2.071 176.717 174.600 0.076 0.000 1.035 71 S CA 1.365 59.625 58.200 0.100 0.000 1.014 71 S CB -0.732 62.508 63.200 0.067 0.000 0.836 71 S HN 0.339 nan 8.310 nan 0.000 0.466 72 L N 2.023 123.287 121.223 0.068 0.000 1.976 72 L HA -0.025 4.314 4.340 -0.000 0.000 0.209 72 L C 2.254 179.166 176.870 0.070 0.000 1.071 72 L CA 1.625 56.500 54.840 0.059 0.000 0.746 72 L CB -1.122 40.965 42.059 0.046 0.000 0.890 72 L HN 0.130 nan 8.230 nan 0.000 0.432 73 V N 0.215 120.178 119.914 0.081 0.000 2.313 73 V HA -0.396 3.724 4.120 -0.000 0.000 0.253 73 V C 2.610 178.742 176.094 0.062 0.000 1.070 73 V CA 2.506 64.852 62.300 0.077 0.000 1.057 73 V CB -0.539 31.341 31.823 0.094 0.000 0.653 73 V HN 0.496 nan 8.190 nan 0.000 0.450 74 I N -0.558 120.049 120.570 0.062 0.000 2.286 74 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 74 I C 2.626 178.766 176.117 0.039 0.000 1.104 74 I CA 1.245 62.571 61.300 0.043 0.000 1.397 74 I CB -0.610 37.418 38.000 0.047 0.000 1.072 74 I HN 0.335 nan 8.210 nan 0.000 0.417 75 A N 1.219 124.065 122.820 0.044 0.000 1.883 75 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 75 A C 2.255 179.857 177.584 0.031 0.000 1.186 75 A CA 1.557 53.613 52.037 0.032 0.000 0.624 75 A CB -0.953 18.067 19.000 0.034 0.000 0.822 75 A HN 0.395 nan 8.150 nan 0.000 0.444 76 L N -0.849 120.417 121.223 0.072 0.000 2.201 76 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 76 L C 2.398 179.341 176.870 0.121 0.000 1.105 76 L CA 0.798 55.723 54.840 0.142 0.000 0.775 76 L CB -0.402 41.761 42.059 0.174 0.000 0.913 76 L HN 0.398 nan 8.230 nan 0.000 0.440 77 I N -0.499 120.106 120.570 0.060 0.000 2.193 77 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 77 I C 2.327 178.442 176.117 -0.004 0.000 1.084 77 I CA 1.214 62.529 61.300 0.025 0.000 1.365 77 I CB -0.138 37.856 38.000 -0.010 0.000 1.064 77 I HN 0.150 nan 8.210 nan 0.000 0.410 78 L N 0.114 121.331 121.223 -0.010 0.000 2.127 78 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 78 L C 2.350 179.197 176.870 -0.037 0.000 1.089 78 L CA 1.204 56.040 54.840 -0.007 0.000 0.757 78 L CB -0.401 41.675 42.059 0.030 0.000 0.899 78 L HN 0.318 nan 8.230 nan 0.000 0.434 79 L N -2.359 118.805 121.223 -0.098 0.000 2.168 79 L HA -0.095 4.245 4.340 -0.000 0.000 0.203 79 L C 1.801 178.465 176.870 -0.343 0.000 1.078 79 L CA 1.315 55.987 54.840 -0.280 0.000 0.780 79 L CB -0.245 41.512 42.059 -0.504 0.000 0.939 79 L HN 0.266 nan 8.230 nan 0.000 0.451 80 Y N -1.085 119.218 120.300 0.006 0.000 2.426 80 Y HA 0.377 4.927 4.550 -0.000 0.000 0.249 80 Y C 0.971 176.867 175.900 -0.007 0.000 1.103 80 Y CA -0.095 58.006 58.100 0.002 0.000 1.256 80 Y CB 0.816 39.278 38.460 0.002 0.000 1.208 80 Y HN 0.032 nan 8.280 nan 0.000 0.519 81 A N 0.757 123.643 122.820 0.109 0.000 3.365 81 A HA 0.146 4.466 4.320 -0.000 0.000 0.258 81 A C -0.808 176.768 177.584 -0.015 0.000 0.964 81 A CA -0.570 51.495 52.037 0.047 0.000 0.988 81 A CB -0.384 18.638 19.000 0.036 0.000 1.193 81 A HN 0.206 nan 8.150 nan 0.000 0.508 82 N N 2.285 120.976 118.700 -0.015 0.000 2.411 82 N HA 0.041 4.781 4.740 -0.000 0.000 0.265 82 N C -1.310 174.125 175.510 -0.125 0.000 1.266 82 N CA -0.546 52.469 53.050 -0.058 0.000 0.889 82 N CB 1.233 39.726 38.487 0.010 0.000 1.069 82 N HN 0.281 nan 8.380 nan 0.000 0.476 83 P HA -0.039 nan 4.420 nan 0.000 0.229 83 P C 0.786 177.888 177.300 -0.330 0.000 1.160 83 P CA 0.977 63.856 63.100 -0.367 0.000 0.777 83 P CB 0.067 31.450 31.700 -0.529 0.000 0.814 84 F N 0.437 120.389 119.950 0.003 0.000 2.262 84 F HA -0.070 4.456 4.527 -0.000 0.000 0.292 84 F C 2.516 178.317 175.800 0.002 0.000 1.081 84 F CA 0.486 58.486 58.000 0.000 0.000 1.355 84 F CB -1.098 37.901 39.000 -0.002 0.000 1.069 84 F HN -0.293 nan 8.300 nan 0.000 0.506 85 V N -1.122 118.897 119.914 0.174 0.000 2.568 85 V HA -0.164 3.956 4.120 -0.000 0.000 0.253 85 V C 2.194 178.330 176.094 0.070 0.000 1.072 85 V CA 2.049 64.412 62.300 0.105 0.000 1.084 85 V CB -1.835 30.034 31.823 0.077 0.000 0.676 85 V HN 0.346 nan 8.190 nan 0.000 0.469 86 G N 0.551 109.381 108.800 0.051 0.000 2.443 86 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.219 86 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.219 86 G C 1.358 176.284 174.900 0.042 0.000 1.131 86 G CA 0.773 45.893 45.100 0.034 0.000 0.775 86 G HN 0.590 nan 8.290 nan 0.000 0.547 87 L N 0.226 121.489 121.223 0.067 0.000 2.645 87 L HA 0.363 4.703 4.340 -0.000 0.000 0.235 87 L C 0.370 177.271 176.870 0.051 0.000 1.150 87 L CA -0.204 54.675 54.840 0.064 0.000 0.911 87 L CB -0.182 41.936 42.059 0.098 0.000 1.077 87 L HN 0.068 nan 8.230 nan 0.000 0.438 88 L N -0.516 120.736 121.223 0.047 0.000 2.334 88 L HA 0.882 5.222 4.340 -0.000 0.000 0.272 88 L C 0.372 177.256 176.870 0.024 0.000 1.020 88 L CA -0.526 54.334 54.840 0.033 0.000 0.812 88 L CB 1.800 43.882 42.059 0.037 0.000 1.264 88 L HN 0.044 nan 8.230 nan 0.000 0.439 89 G N 0.000 108.809 108.800 0.015 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 45.108 45.100 0.013 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925