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_d 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.504 32.600 -0.160 0.000 1.302 2 D N 1.179 121.599 120.400 0.033 0.000 2.344 2 D HA 0.144 4.784 4.640 -0.000 0.000 0.244 2 D C 0.590 176.943 176.300 0.087 0.000 1.134 2 D CA -0.409 53.631 54.000 0.067 0.000 0.930 2 D CB 0.852 41.705 40.800 0.087 0.000 1.175 2 D HN 0.681 nan 8.370 nan 0.000 0.437 3 M N 0.901 120.541 119.600 0.067 0.000 2.117 3 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 3 M C 1.721 178.073 176.300 0.088 0.000 1.065 3 M CA 1.131 56.470 55.300 0.065 0.000 1.114 3 M CB -0.751 31.877 32.600 0.046 0.000 1.361 3 M HN 0.482 nan 8.290 nan 0.000 0.408 4 L N -0.377 120.897 121.223 0.086 0.000 2.127 4 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 4 L C 2.130 179.069 176.870 0.116 0.000 1.089 4 L CA 1.881 56.766 54.840 0.075 0.000 0.757 4 L CB -1.080 41.006 42.059 0.044 0.000 0.899 4 L HN 0.477 nan 8.230 nan 0.000 0.434 5 F N -0.620 119.331 119.950 0.002 0.000 2.186 5 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 5 F C 2.286 178.085 175.800 -0.002 0.000 1.090 5 F CA 0.949 58.948 58.000 -0.001 0.000 1.307 5 F CB -0.031 38.968 39.000 -0.003 0.000 1.019 5 F HN 0.191 nan 8.300 nan 0.000 0.489 6 A N 0.545 123.529 122.820 0.274 0.000 1.858 6 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 6 A C 2.152 179.811 177.584 0.125 0.000 1.190 6 A CA 1.877 54.007 52.037 0.155 0.000 0.617 6 A CB -0.718 18.329 19.000 0.077 0.000 0.827 6 A HN 0.368 nan 8.150 nan 0.000 0.443 7 K N -1.012 119.448 120.400 0.099 0.000 2.009 7 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 7 K C 2.184 178.821 176.600 0.060 0.000 1.049 7 K CA 1.841 58.172 56.287 0.073 0.000 0.929 7 K CB -0.596 31.937 32.500 0.054 0.000 0.714 7 K HN 0.475 nan 8.250 nan 0.000 0.440 8 T N 1.020 115.601 114.554 0.044 0.000 2.653 8 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 8 T C 1.884 176.597 174.700 0.022 0.000 1.035 8 T CA 1.835 63.933 62.100 -0.003 0.000 1.154 8 T CB -0.309 68.498 68.868 -0.101 0.000 0.862 8 T HN 0.232 nan 8.240 nan 0.000 0.441 9 V N 0.641 120.603 119.914 0.081 0.000 2.488 9 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 9 V C 2.349 178.471 176.094 0.046 0.000 1.046 9 V CA 1.229 63.577 62.300 0.079 0.000 1.053 9 V CB -0.632 31.284 31.823 0.155 0.000 0.679 9 V HN 0.355 nan 8.190 nan 0.000 0.458 10 V N 0.721 120.665 119.914 0.049 0.000 2.324 10 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 10 V C 2.615 178.759 176.094 0.084 0.000 1.060 10 V CA 2.710 65.038 62.300 0.046 0.000 1.042 10 V CB -0.688 31.184 31.823 0.081 0.000 0.650 10 V HN 0.555 nan 8.190 nan 0.000 0.450 11 L N -0.142 121.121 121.223 0.067 0.000 2.027 11 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 11 L C 2.798 179.686 176.870 0.030 0.000 1.074 11 L CA 1.532 56.401 54.840 0.049 0.000 0.745 11 L CB -0.966 41.107 42.059 0.025 0.000 0.898 11 L HN 0.345 nan 8.230 nan 0.000 0.433 12 A N 0.373 123.203 122.820 0.018 0.000 1.892 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 12 A C 2.519 180.113 177.584 0.016 0.000 1.188 12 A CA 2.173 54.214 52.037 0.008 0.000 0.631 12 A CB -0.836 18.164 19.000 0.000 0.000 0.822 12 A HN 0.431 nan 8.150 nan 0.000 0.447 13 A N -1.040 121.794 122.820 0.024 0.000 1.930 13 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 13 A C 2.414 180.030 177.584 0.053 0.000 1.175 13 A CA 1.925 53.977 52.037 0.025 0.000 0.627 13 A CB -0.790 18.210 19.000 -0.000 0.000 0.815 13 A HN 0.450 nan 8.150 nan 0.000 0.443 14 S N -0.271 115.479 115.700 0.084 0.000 2.382 14 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 14 S C 2.259 176.885 174.600 0.043 0.000 1.027 14 S CA 1.196 59.458 58.200 0.104 0.000 0.991 14 S CB -0.361 62.909 63.200 0.117 0.000 0.823 14 S HN 0.786 nan 8.310 nan 0.000 0.469 15 A N 0.859 123.691 122.820 0.020 0.000 1.872 15 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 15 A C 2.330 179.917 177.584 0.006 0.000 1.187 15 A CA 1.298 53.334 52.037 -0.002 0.000 0.614 15 A CB -0.846 18.148 19.000 -0.010 0.000 0.826 15 A HN 0.331 nan 8.150 nan 0.000 0.442 16 V N 0.044 119.965 119.914 0.013 0.000 2.261 16 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 16 V C 2.858 178.964 176.094 0.020 0.000 1.047 16 V CA 2.052 64.360 62.300 0.013 0.000 1.015 16 V CB -1.479 30.351 31.823 0.012 0.000 0.642 16 V HN 0.605 nan 8.190 nan 0.000 0.446 17 G N -0.543 108.276 108.800 0.033 0.000 2.442 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 17 G C 1.745 176.666 174.900 0.036 0.000 1.141 17 G CA 1.171 46.297 45.100 0.043 0.000 0.763 17 G HN 0.623 nan 8.290 nan 0.000 0.554 18 A N 0.905 123.741 122.820 0.027 0.000 1.873 18 A HA 0.180 4.500 4.320 -0.000 0.000 0.215 18 A C 2.746 180.339 177.584 0.014 0.000 1.186 18 A CA 2.056 54.102 52.037 0.015 0.000 0.616 18 A CB -1.148 17.849 19.000 -0.005 0.000 0.823 18 A HN 0.540 nan 8.150 nan 0.000 0.442 19 G N -0.817 107.990 108.800 0.011 0.000 2.476 19 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 19 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 19 G C 1.575 176.484 174.900 0.015 0.000 1.164 19 G CA 1.771 46.877 45.100 0.010 0.000 0.768 19 G HN 0.448 nan 8.290 nan 0.000 0.560 20 T N 1.627 116.192 114.554 0.018 0.000 2.821 20 T HA 0.070 4.420 4.350 -0.000 0.000 0.267 20 T C 2.780 177.494 174.700 0.024 0.000 1.046 20 T CA 1.369 63.481 62.100 0.020 0.000 1.139 20 T CB -0.330 68.551 68.868 0.021 0.000 0.871 20 T HN 0.387 nan 8.240 nan 0.000 0.454 21 A N 1.912 124.750 122.820 0.029 0.000 1.972 21 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 21 A C 2.155 179.758 177.584 0.031 0.000 1.169 21 A CA 1.150 53.208 52.037 0.035 0.000 0.635 21 A CB -0.565 18.459 19.000 0.041 0.000 0.810 21 A HN 0.307 nan 8.150 nan 0.000 0.446 22 M N -0.301 119.314 119.600 0.025 0.000 2.632 22 M HA 0.041 4.521 4.480 -0.000 0.000 0.256 22 M C 1.674 177.984 176.300 0.016 0.000 1.080 22 M CA 0.680 55.992 55.300 0.020 0.000 1.084 22 M CB -1.135 31.476 32.600 0.017 0.000 1.439 22 M HN 0.448 nan 8.290 nan 0.000 0.509 23 I N -0.060 120.520 120.570 0.016 0.000 2.439 23 I HA -0.183 3.987 4.170 -0.000 0.000 0.251 23 I C 2.361 178.485 176.117 0.011 0.000 1.139 23 I CA 0.659 61.967 61.300 0.013 0.000 1.438 23 I CB -0.509 37.499 38.000 0.013 0.000 1.085 23 I HN 0.203 nan 8.210 nan 0.000 0.427 24 A N 1.102 123.931 122.820 0.015 0.000 2.139 24 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 24 A C 2.271 179.855 177.584 0.000 0.000 1.159 24 A CA 1.729 53.773 52.037 0.011 0.000 0.662 24 A CB -1.235 17.777 19.000 0.021 0.000 0.796 24 A HN 0.500 nan 8.150 nan 0.000 0.463 25 G N -0.609 108.191 108.800 0.001 0.000 2.776 25 G HA2 0.015 3.975 3.960 -0.000 0.000 0.209 25 G HA3 0.015 3.975 3.960 -0.000 0.000 0.209 25 G C 1.265 176.162 174.900 -0.004 0.000 1.145 25 G CA 0.653 45.750 45.100 -0.005 0.000 0.791 25 G HN 0.532 nan 8.290 nan 0.000 0.530 26 I N 1.026 121.596 120.570 -0.001 0.000 2.252 26 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 26 I C 2.968 179.084 176.117 -0.002 0.000 1.102 26 I CA 0.986 62.287 61.300 0.001 0.000 1.385 26 I CB -0.212 37.790 38.000 0.003 0.000 1.064 26 I HN 0.240 nan 8.210 nan 0.000 0.414 27 G N 1.465 110.261 108.800 -0.006 0.000 2.505 27 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 27 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 27 G C -0.545 174.349 174.900 -0.010 0.000 1.237 27 G CA 0.665 45.759 45.100 -0.010 0.000 0.802 27 G HN 0.241 nan 8.290 nan 0.000 0.549 28 P HA -0.173 nan 4.420 nan 0.000 0.219 28 P C 1.999 179.298 177.300 -0.002 0.000 1.153 28 P CA 1.946 65.035 63.100 -0.017 0.000 0.865 28 P CB -0.367 31.316 31.700 -0.029 0.000 0.788 29 G N -0.689 108.112 108.800 0.001 0.000 2.464 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 29 G C 1.568 176.481 174.900 0.021 0.000 1.218 29 G CA 1.051 46.157 45.100 0.009 0.000 0.794 29 G HN 0.107 nan 8.290 nan 0.000 0.542 30 V N 1.840 121.766 119.914 0.021 0.000 2.233 30 V HA -0.273 3.847 4.120 -0.000 0.000 0.256 30 V C 3.108 179.236 176.094 0.056 0.000 1.069 30 V CA 2.558 64.878 62.300 0.033 0.000 1.054 30 V CB -1.374 30.458 31.823 0.016 0.000 0.664 30 V HN 0.478 nan 8.190 nan 0.000 0.453 31 G N -1.655 107.166 108.800 0.036 0.000 2.404 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 31 G C 1.485 176.441 174.900 0.093 0.000 1.174 31 G CA 0.848 45.977 45.100 0.048 0.000 0.780 31 G HN 0.603 nan 8.290 nan 0.000 0.537 32 Q N 0.001 119.836 119.800 0.057 0.000 2.230 32 Q HA 0.050 4.390 4.340 -0.000 0.000 0.202 32 Q C 2.759 178.791 176.000 0.053 0.000 0.963 32 Q CA 0.769 56.603 55.803 0.051 0.000 0.866 32 Q CB -0.154 28.597 28.738 0.021 0.000 0.931 32 Q HN 0.456 nan 8.270 nan 0.000 0.452 33 G N 0.018 108.852 108.800 0.057 0.000 2.403 33 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 33 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 33 G C 1.124 176.054 174.900 0.049 0.000 1.154 33 G CA 0.464 45.589 45.100 0.042 0.000 0.784 33 G HN 0.356 nan 8.290 nan 0.000 0.538 34 Y N 1.920 122.217 120.300 -0.006 0.000 2.070 34 Y HA -0.034 4.516 4.550 -0.000 0.000 0.279 34 Y C 3.005 178.902 175.900 -0.005 0.000 1.134 34 Y CA 1.912 60.009 58.100 -0.005 0.000 1.113 34 Y CB -0.509 37.948 38.460 -0.005 0.000 0.981 34 Y HN 0.250 nan 8.280 nan 0.000 0.487 35 A N 0.869 123.814 122.820 0.209 0.000 1.929 35 A HA -0.357 3.963 4.320 -0.000 0.000 0.221 35 A C 2.369 179.921 177.584 -0.053 0.000 1.211 35 A CA 2.818 54.899 52.037 0.073 0.000 0.657 35 A CB -1.765 17.289 19.000 0.090 0.000 0.827 35 A HN 0.737 nan 8.150 nan 0.000 0.462 36 A N -1.150 121.645 122.820 -0.042 0.000 2.015 36 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 36 A C 2.331 179.858 177.584 -0.094 0.000 1.163 36 A CA 1.745 53.750 52.037 -0.053 0.000 0.646 36 A CB -1.121 17.861 19.000 -0.029 0.000 0.806 36 A HN 0.771 nan 8.150 nan 0.000 0.448 37 G N 0.051 108.756 108.800 -0.158 0.000 2.394 37 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.214 37 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.214 37 G C 1.535 176.309 174.900 -0.211 0.000 1.176 37 G CA 0.832 45.822 45.100 -0.184 0.000 0.786 37 G HN 0.375 nan 8.290 nan 0.000 0.533 38 K N 1.274 121.484 120.400 -0.317 0.000 2.103 38 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 38 K C 2.717 179.245 176.600 -0.120 0.000 1.048 38 K CA 1.285 57.430 56.287 -0.235 0.000 0.930 38 K CB -0.880 31.460 32.500 -0.267 0.000 0.716 38 K HN 0.292 nan 8.250 nan 0.000 0.444 39 A N 0.938 123.700 122.820 -0.097 0.000 1.929 39 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 39 A C 2.531 180.086 177.584 -0.049 0.000 1.176 39 A CA 1.180 53.184 52.037 -0.055 0.000 0.628 39 A CB -0.529 18.447 19.000 -0.039 0.000 0.816 39 A HN 0.048 nan 8.150 nan 0.000 0.444 40 V N 0.155 120.035 119.914 -0.057 0.000 2.295 40 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 40 V C 2.544 178.612 176.094 -0.043 0.000 1.049 40 V CA 2.388 64.660 62.300 -0.046 0.000 1.024 40 V CB -0.666 31.128 31.823 -0.049 0.000 0.648 40 V HN 0.778 nan 8.190 nan 0.000 0.447 41 E N 0.011 120.178 120.200 -0.055 0.000 2.051 41 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 41 E C 2.323 178.901 176.600 -0.037 0.000 0.991 41 E CA 1.663 58.034 56.400 -0.048 0.000 0.799 41 E CB -0.095 29.566 29.700 -0.065 0.000 0.748 41 E HN 0.573 nan 8.360 nan 0.000 0.449 42 S N 0.158 115.834 115.700 -0.038 0.000 2.402 42 S HA -0.121 4.348 4.470 -0.000 0.000 0.229 42 S C 2.082 176.670 174.600 -0.021 0.000 1.021 42 S CA 1.079 59.263 58.200 -0.027 0.000 0.974 42 S CB -0.027 63.157 63.200 -0.026 0.000 0.800 42 S HN 0.403 nan 8.310 nan 0.000 0.484 43 V N 0.209 120.110 119.914 -0.022 0.000 2.667 43 V HA 0.055 4.175 4.120 -0.000 0.000 0.252 43 V C 2.270 178.355 176.094 -0.016 0.000 1.065 43 V CA 1.259 63.548 62.300 -0.017 0.000 1.083 43 V CB -1.403 30.410 31.823 -0.017 0.000 0.692 43 V HN 0.402 nan 8.190 nan 0.000 0.468 44 A N 0.960 123.769 122.820 -0.018 0.000 1.897 44 A HA -0.035 4.285 4.320 -0.000 0.000 0.215 44 A C 2.446 180.022 177.584 -0.013 0.000 1.181 44 A CA 1.491 53.518 52.037 -0.016 0.000 0.620 44 A CB -0.416 18.573 19.000 -0.018 0.000 0.821 44 A HN 0.530 nan 8.150 nan 0.000 0.443 45 R N -1.037 119.455 120.500 -0.014 0.000 2.090 45 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 45 R C 0.277 176.571 176.300 -0.009 0.000 1.110 45 R CA 1.097 57.191 56.100 -0.011 0.000 0.973 45 R CB -0.035 30.259 30.300 -0.011 0.000 0.869 45 R HN 0.455 nan 8.270 nan 0.000 0.440 46 Q N -0.446 119.349 119.800 -0.010 0.000 2.943 46 Q HA 0.176 4.516 4.340 -0.000 0.000 0.327 46 Q C -2.083 173.912 176.000 -0.008 0.000 0.937 46 Q CA -1.517 54.281 55.803 -0.008 0.000 0.914 46 Q CB 1.686 30.420 28.738 -0.007 0.000 1.339 46 Q HN -0.027 nan 8.270 nan 0.000 0.417 47 P HA -0.242 nan 4.420 nan 0.000 0.217 47 P C 0.256 177.552 177.300 -0.006 0.000 1.148 47 P CA 1.401 64.497 63.100 -0.007 0.000 0.834 47 P CB 0.420 32.117 31.700 -0.006 0.000 0.783 48 E N 0.090 120.287 120.200 -0.005 0.000 2.265 48 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 48 E C 1.754 178.352 176.600 -0.004 0.000 0.996 48 E CA 1.279 57.677 56.400 -0.004 0.000 0.832 48 E CB -1.085 28.613 29.700 -0.003 0.000 0.756 48 E HN 0.266 nan 8.360 nan 0.000 0.491 49 A N 0.557 123.375 122.820 -0.005 0.000 2.423 49 A HA 0.151 4.471 4.320 -0.000 0.000 0.246 49 A C 1.644 179.225 177.584 -0.005 0.000 1.278 49 A CA -0.164 51.870 52.037 -0.004 0.000 0.903 49 A CB -0.228 18.770 19.000 -0.004 0.000 0.997 49 A HN 0.075 nan 8.150 nan 0.000 0.510 50 K N 0.188 120.585 120.400 -0.006 0.000 2.113 50 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 50 K C 1.984 178.581 176.600 -0.005 0.000 1.047 50 K CA 1.636 57.920 56.287 -0.006 0.000 0.928 50 K CB -0.351 32.146 32.500 -0.006 0.000 0.716 50 K HN 0.463 nan 8.250 nan 0.000 0.446 51 G N 0.890 109.687 108.800 -0.004 0.000 2.459 51 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 51 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 51 G C 1.082 175.980 174.900 -0.002 0.000 1.183 51 G CA 1.156 46.254 45.100 -0.003 0.000 0.776 51 G HN 0.304 nan 8.290 nan 0.000 0.552 52 D N 0.298 120.697 120.400 -0.002 0.000 2.178 52 D HA -0.033 4.607 4.640 -0.000 0.000 0.201 52 D C 2.531 178.831 176.300 -0.001 0.000 0.980 52 D CA 0.362 54.361 54.000 -0.000 0.000 0.842 52 D CB -0.055 40.745 40.800 0.000 0.000 0.948 52 D HN 0.381 nan 8.370 nan 0.000 0.472 53 I N 0.486 121.054 120.570 -0.003 0.000 2.162 53 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 53 I C 2.124 178.238 176.117 -0.005 0.000 1.076 53 I CA 0.463 61.760 61.300 -0.005 0.000 1.353 53 I CB -0.047 37.947 38.000 -0.010 0.000 1.063 53 I HN -0.047 nan 8.210 nan 0.000 0.408 54 I N 0.935 121.502 120.570 -0.006 0.000 2.208 54 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 54 I C 2.862 178.978 176.117 -0.002 0.000 1.097 54 I CA 2.097 63.394 61.300 -0.005 0.000 1.363 54 I CB -1.632 36.365 38.000 -0.005 0.000 1.051 54 I HN 0.363 nan 8.210 nan 0.000 0.413 55 S N -0.123 115.576 115.700 -0.001 0.000 2.371 55 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 55 S C 2.017 176.619 174.600 0.003 0.000 1.029 55 S CA 1.604 59.804 58.200 0.001 0.000 0.978 55 S CB -0.968 62.233 63.200 0.001 0.000 0.833 55 S HN 0.424 nan 8.310 nan 0.000 0.466 56 T N 2.489 117.045 114.554 0.004 0.000 2.746 56 T HA -0.027 4.323 4.350 -0.000 0.000 0.267 56 T C 1.754 176.460 174.700 0.009 0.000 1.039 56 T CA 1.564 63.668 62.100 0.007 0.000 1.142 56 T CB -0.463 68.410 68.868 0.008 0.000 0.866 56 T HN 0.410 nan 8.240 nan 0.000 0.444 57 M N 0.873 120.477 119.600 0.006 0.000 2.080 57 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 57 M C 2.182 178.486 176.300 0.007 0.000 1.068 57 M CA 1.698 57.002 55.300 0.007 0.000 1.109 57 M CB -0.306 32.293 32.600 -0.002 0.000 1.342 57 M HN 0.112 nan 8.290 nan 0.000 0.405 58 V N 0.612 120.528 119.914 0.003 0.000 2.307 58 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 58 V C 2.380 178.476 176.094 0.003 0.000 1.045 58 V CA 1.601 63.902 62.300 0.002 0.000 1.024 58 V CB -0.692 31.131 31.823 0.000 0.000 0.651 58 V HN 0.557 nan 8.190 nan 0.000 0.449 59 L N 0.398 121.624 121.223 0.004 0.000 2.013 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 59 L C 2.260 179.133 176.870 0.006 0.000 1.073 59 L CA 2.203 57.045 54.840 0.005 0.000 0.753 59 L CB -0.707 41.356 42.059 0.006 0.000 0.890 59 L HN 0.478 nan 8.230 nan 0.000 0.432 60 G N -2.101 106.705 108.800 0.010 0.000 2.623 60 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.214 60 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.214 60 G C 1.385 176.291 174.900 0.011 0.000 1.138 60 G CA -0.010 45.098 45.100 0.013 0.000 0.794 60 G HN 0.414 nan 8.290 nan 0.000 0.535 61 Q N -0.051 119.755 119.800 0.009 0.000 2.163 61 Q HA 0.155 4.495 4.340 -0.000 0.000 0.198 61 Q C 2.990 178.984 176.000 -0.009 0.000 0.954 61 Q CA 0.754 56.560 55.803 0.005 0.000 0.851 61 Q CB -0.078 28.664 28.738 0.007 0.000 0.928 61 Q HN 0.431 nan 8.270 nan 0.000 0.459 62 A N 0.525 123.340 122.820 -0.009 0.000 1.873 62 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 62 A C 2.287 179.855 177.584 -0.027 0.000 1.193 62 A CA 1.674 53.702 52.037 -0.016 0.000 0.629 62 A CB -0.974 18.021 19.000 -0.008 0.000 0.826 62 A HN 0.221 nan 8.150 nan 0.000 0.447 63 V N -0.247 119.656 119.914 -0.019 0.000 2.332 63 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 63 V C 2.887 178.955 176.094 -0.044 0.000 1.055 63 V CA 2.009 64.295 62.300 -0.023 0.000 1.038 63 V CB -1.124 30.696 31.823 -0.006 0.000 0.651 63 V HN 0.635 nan 8.190 nan 0.000 0.450 64 A N -0.612 122.187 122.820 -0.035 0.000 2.206 64 A HA -0.106 4.214 4.320 -0.000 0.000 0.211 64 A C 2.097 179.640 177.584 -0.069 0.000 1.158 64 A CA 1.387 53.399 52.037 -0.042 0.000 0.761 64 A CB -0.299 18.690 19.000 -0.017 0.000 0.801 64 A HN 0.587 nan 8.150 nan 0.000 0.473 65 E N 0.203 120.354 120.200 -0.081 0.000 2.340 65 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 65 E C 2.023 178.511 176.600 -0.186 0.000 0.996 65 E CA 1.020 57.361 56.400 -0.099 0.000 0.869 65 E CB -0.165 29.494 29.700 -0.068 0.000 0.835 65 E HN 0.587 nan 8.360 nan 0.000 0.493 66 S N -0.431 115.120 115.700 -0.248 0.000 2.387 66 S HA -0.270 4.200 4.470 -0.000 0.000 0.230 66 S C 2.138 176.153 174.600 -0.974 0.000 1.035 66 S CA 1.899 59.808 58.200 -0.485 0.000 1.014 66 S CB -1.399 61.557 63.200 -0.408 0.000 0.836 66 S HN 0.444 nan 8.310 nan 0.000 0.466 67 T N -1.428 112.716 114.554 -0.683 0.000 2.995 67 T HA 0.217 4.567 4.350 -0.000 0.000 0.269 67 T C 1.932 176.487 174.700 -0.241 0.000 1.091 67 T CA 0.889 62.668 62.100 -0.535 0.000 1.128 67 T CB -1.022 67.747 68.868 -0.165 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 2.473 111.156 108.800 -0.195 0.000 2.453 68 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.215 68 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.215 68 G C 1.429 176.286 174.900 -0.071 0.000 1.201 68 G CA 0.792 45.836 45.100 -0.092 0.000 0.784 68 G HN 0.405 nan 8.290 nan 0.000 0.545 69 I N 0.741 121.242 120.570 -0.114 0.000 2.145 69 I HA -0.198 3.972 4.170 -0.000 0.000 0.244 69 I C 2.651 178.816 176.117 0.079 0.000 1.075 69 I CA 0.704 61.983 61.300 -0.036 0.000 1.332 69 I CB -1.516 36.456 38.000 -0.047 0.000 1.033 69 I HN 0.186 nan 8.210 nan 0.000 0.410 70 Y N 1.019 121.324 120.300 0.009 0.000 2.181 70 Y HA -0.152 4.398 4.550 -0.000 0.000 0.288 70 Y C 2.955 178.860 175.900 0.009 0.000 1.146 70 Y CA 0.878 58.983 58.100 0.008 0.000 1.164 70 Y CB -1.606 36.858 38.460 0.007 0.000 0.982 70 Y HN 0.117 nan 8.280 nan 0.000 0.515 71 S N 0.167 115.970 115.700 0.171 0.000 2.359 71 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 71 S C 2.136 176.780 174.600 0.074 0.000 1.035 71 S CA 1.435 59.694 58.200 0.098 0.000 1.018 71 S CB -0.770 62.466 63.200 0.060 0.000 0.876 71 S HN 0.387 nan 8.310 nan 0.000 0.448 72 L N 1.775 123.037 121.223 0.065 0.000 2.083 72 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 72 L C 2.115 179.024 176.870 0.065 0.000 1.083 72 L CA 1.540 56.413 54.840 0.055 0.000 0.752 72 L CB -0.635 41.450 42.059 0.044 0.000 0.899 72 L HN 0.131 nan 8.230 nan 0.000 0.433 73 V N -0.251 119.710 119.914 0.078 0.000 2.343 73 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 73 V C 2.538 178.663 176.094 0.052 0.000 1.051 73 V CA 1.626 63.968 62.300 0.070 0.000 1.036 73 V CB -0.578 31.295 31.823 0.082 0.000 0.654 73 V HN 0.369 nan 8.190 nan 0.000 0.451 74 I N 0.674 121.275 120.570 0.052 0.000 2.142 74 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 74 I C 2.773 178.902 176.117 0.019 0.000 1.078 74 I CA 2.029 63.346 61.300 0.029 0.000 1.343 74 I CB -1.610 36.412 38.000 0.037 0.000 1.046 74 I HN 0.319 nan 8.210 nan 0.000 0.405 75 A N 0.930 123.767 122.820 0.029 0.000 1.917 75 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 75 A C 2.409 180.001 177.584 0.013 0.000 1.182 75 A CA 1.623 53.670 52.037 0.016 0.000 0.633 75 A CB -0.924 18.089 19.000 0.023 0.000 0.819 75 A HN 0.434 nan 8.150 nan 0.000 0.448 76 L N -0.920 120.335 121.223 0.055 0.000 2.093 76 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 76 L C 2.471 179.402 176.870 0.102 0.000 1.085 76 L CA 0.925 55.839 54.840 0.124 0.000 0.755 76 L CB -0.416 41.743 42.059 0.167 0.000 0.904 76 L HN 0.383 nan 8.230 nan 0.000 0.435 77 I N -0.290 120.307 120.570 0.044 0.000 2.179 77 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 77 I C 2.417 178.510 176.117 -0.040 0.000 1.088 77 I CA 1.405 62.708 61.300 0.004 0.000 1.357 77 I CB -0.156 37.825 38.000 -0.032 0.000 1.051 77 I HN 0.223 nan 8.210 nan 0.000 0.409 78 L N 0.118 121.309 121.223 -0.053 0.000 2.083 78 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 78 L C 2.335 179.152 176.870 -0.088 0.000 1.083 78 L CA 1.301 56.100 54.840 -0.068 0.000 0.752 78 L CB -0.301 41.742 42.059 -0.027 0.000 0.899 78 L HN 0.313 nan 8.230 nan 0.000 0.433 79 L N -2.920 118.213 121.223 -0.151 0.000 2.249 79 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 79 L C 1.712 178.362 176.870 -0.366 0.000 1.090 79 L CA 0.882 55.525 54.840 -0.328 0.000 0.802 79 L CB -0.361 41.359 42.059 -0.565 0.000 0.947 79 L HN 0.175 nan 8.230 nan 0.000 0.453 80 Y N -0.418 119.874 120.300 -0.012 0.000 2.430 80 Y HA 0.440 4.990 4.550 0.000 0.000 0.254 80 Y C 1.286 177.174 175.900 -0.020 0.000 1.088 80 Y CA -0.054 58.039 58.100 -0.012 0.000 1.267 80 Y CB 0.750 39.205 38.460 -0.008 0.000 1.204 80 Y HN 0.015 nan 8.280 nan 0.000 0.515 81 A N 0.734 123.605 122.820 0.086 0.000 3.176 81 A HA 0.160 4.480 4.320 -0.000 0.000 0.265 81 A C -0.688 176.875 177.584 -0.036 0.000 0.936 81 A CA -0.538 51.515 52.037 0.027 0.000 1.033 81 A CB -0.422 18.590 19.000 0.020 0.000 1.158 81 A HN 0.212 nan 8.150 nan 0.000 0.485 82 N N 2.017 120.691 118.700 -0.043 0.000 2.440 82 N HA 0.083 4.823 4.740 -0.000 0.000 0.265 82 N C -1.598 173.829 175.510 -0.138 0.000 1.239 82 N CA -0.587 52.403 53.050 -0.100 0.000 0.909 82 N CB 1.295 39.754 38.487 -0.047 0.000 1.066 82 N HN 0.231 nan 8.380 nan 0.000 0.474 83 P HA 0.072 nan 4.420 nan 0.000 0.251 83 P C 0.718 177.905 177.300 -0.190 0.000 1.223 83 P CA 0.568 63.503 63.100 -0.274 0.000 0.796 83 P CB 0.088 31.559 31.700 -0.381 0.000 1.068 84 F N 0.451 120.405 119.950 0.007 0.000 2.317 84 F HA -0.067 4.460 4.527 0.000 0.000 0.293 84 F C 2.401 178.207 175.800 0.010 0.000 1.085 84 F CA 0.410 58.414 58.000 0.008 0.000 1.390 84 F CB -0.664 38.341 39.000 0.007 0.000 1.077 84 F HN -0.297 nan 8.300 nan 0.000 0.517 85 V N -1.613 118.402 119.914 0.169 0.000 2.688 85 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 85 V C 1.966 178.106 176.094 0.076 0.000 1.084 85 V CA 1.990 64.353 62.300 0.106 0.000 1.103 85 V CB -1.687 30.179 31.823 0.071 0.000 0.688 85 V HN 0.333 nan 8.190 nan 0.000 0.480 86 G N -0.398 108.441 108.800 0.065 0.000 2.838 86 G HA2 0.152 4.112 3.960 -0.000 0.000 0.210 86 G HA3 0.152 4.112 3.960 -0.000 0.000 0.210 86 G C 1.367 176.299 174.900 0.054 0.000 1.153 86 G CA 0.333 45.461 45.100 0.047 0.000 0.778 86 G HN 0.516 nan 8.290 nan 0.000 0.539 87 L N 0.175 121.447 121.223 0.081 0.000 2.209 87 L HA 0.268 4.608 4.340 -0.000 0.000 0.207 87 L C 0.963 177.870 176.870 0.061 0.000 1.094 87 L CA 0.016 54.904 54.840 0.079 0.000 0.790 87 L CB -0.201 41.934 42.059 0.126 0.000 0.932 87 L HN 0.057 nan 8.230 nan 0.000 0.447 88 L N 0.909 122.172 121.223 0.067 0.000 2.462 88 L HA 0.232 4.572 4.340 -0.000 0.000 0.272 88 L C 1.107 178.000 176.870 0.038 0.000 1.166 88 L CA 0.203 55.070 54.840 0.046 0.000 0.880 88 L CB -0.462 41.629 42.059 0.053 0.000 1.142 88 L HN 0.291 nan 8.230 nan 0.000 0.473 89 G N 0.000 108.816 108.800 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 45.113 45.100 0.022 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925