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_h 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.361 55.300 0.101 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 D N 0.520 121.009 120.400 0.148 0.000 2.354 2 D HA 0.440 5.080 4.640 0.000 0.000 0.247 2 D C 0.602 176.965 176.300 0.104 0.000 1.138 2 D CA -0.660 53.404 54.000 0.107 0.000 0.958 2 D CB 0.861 41.717 40.800 0.093 0.000 1.144 2 D HN 0.800 nan 8.370 nan 0.000 0.458 3 M N 0.754 120.395 119.600 0.068 0.000 2.175 3 M HA 0.004 4.484 4.480 0.000 0.000 0.264 3 M C 1.501 177.843 176.300 0.070 0.000 1.063 3 M CA 1.058 56.387 55.300 0.049 0.000 1.119 3 M CB -0.576 32.045 32.600 0.035 0.000 1.377 3 M HN 0.565 nan 8.290 nan 0.000 0.415 4 L N -0.336 120.941 121.223 0.090 0.000 2.042 4 L HA -0.179 4.161 4.340 0.000 0.000 0.210 4 L C 2.140 179.112 176.870 0.171 0.000 1.076 4 L CA 1.974 56.874 54.840 0.100 0.000 0.749 4 L CB -1.167 40.939 42.059 0.078 0.000 0.893 4 L HN 0.490 nan 8.230 nan 0.000 0.432 5 F N -0.487 119.462 119.950 -0.001 0.000 2.146 5 F HA -0.165 4.362 4.527 0.000 0.000 0.298 5 F C 2.296 178.092 175.800 -0.006 0.000 1.096 5 F CA 0.894 58.891 58.000 -0.004 0.000 1.275 5 F CB -0.027 38.970 39.000 -0.005 0.000 1.008 5 F HN 0.213 nan 8.300 nan 0.000 0.480 6 A N 0.813 123.595 122.820 -0.064 0.000 1.865 6 A HA -0.271 4.049 4.320 0.000 0.000 0.217 6 A C 2.067 179.609 177.584 -0.069 0.000 1.191 6 A CA 2.198 54.147 52.037 -0.146 0.000 0.623 6 A CB -0.766 18.186 19.000 -0.080 0.000 0.826 6 A HN 0.425 nan 8.150 nan 0.000 0.444 7 K N -0.869 119.531 120.400 0.001 0.000 2.026 7 K HA -0.099 4.221 4.320 0.000 0.000 0.208 7 K C 2.138 178.754 176.600 0.027 0.000 1.048 7 K CA 1.823 58.122 56.287 0.020 0.000 0.929 7 K CB -0.538 31.983 32.500 0.036 0.000 0.713 7 K HN 0.513 nan 8.250 nan 0.000 0.439 8 T N 0.942 115.531 114.554 0.058 0.000 2.665 8 T HA -0.177 4.173 4.350 0.000 0.000 0.268 8 T C 2.014 176.738 174.700 0.039 0.000 1.035 8 T CA 1.893 64.039 62.100 0.076 0.000 1.151 8 T CB -0.434 68.529 68.868 0.160 0.000 0.862 8 T HN 0.263 nan 8.240 nan 0.000 0.438 9 V N -0.263 119.643 119.914 -0.014 0.000 2.591 9 V HA 0.026 4.146 4.120 0.000 0.000 0.249 9 V C 2.323 178.381 176.094 -0.061 0.000 1.053 9 V CA 0.882 63.152 62.300 -0.050 0.000 1.068 9 V CB -0.879 30.860 31.823 -0.140 0.000 0.689 9 V HN 0.313 nan 8.190 nan 0.000 0.462 10 V N 0.474 120.348 119.914 -0.066 0.000 2.358 10 V HA -0.162 3.958 4.120 0.000 0.000 0.246 10 V C 2.630 178.736 176.094 0.019 0.000 1.047 10 V CA 2.483 64.750 62.300 -0.056 0.000 1.035 10 V CB -0.421 31.381 31.823 -0.035 0.000 0.658 10 V HN 0.514 nan 8.190 nan 0.000 0.452 11 L N -0.144 121.098 121.223 0.032 0.000 2.027 11 L HA -0.133 4.207 4.340 0.000 0.000 0.206 11 L C 2.776 179.661 176.870 0.024 0.000 1.074 11 L CA 1.557 56.420 54.840 0.038 0.000 0.745 11 L CB -0.951 41.123 42.059 0.025 0.000 0.898 11 L HN 0.351 nan 8.230 nan 0.000 0.433 12 A N 0.451 123.280 122.820 0.016 0.000 1.873 12 A HA -0.283 4.037 4.320 0.000 0.000 0.218 12 A C 2.516 180.105 177.584 0.008 0.000 1.193 12 A CA 2.200 54.244 52.037 0.012 0.000 0.629 12 A CB -0.957 18.053 19.000 0.016 0.000 0.826 12 A HN 0.423 nan 8.150 nan 0.000 0.447 13 A N -0.801 122.018 122.820 -0.002 0.000 2.076 13 A HA -0.045 4.275 4.320 0.000 0.000 0.220 13 A C 2.349 179.950 177.584 0.029 0.000 1.160 13 A CA 2.079 54.113 52.037 -0.005 0.000 0.653 13 A CB -0.657 18.315 19.000 -0.047 0.000 0.801 13 A HN 0.502 nan 8.150 nan 0.000 0.455 14 S N -0.217 115.516 115.700 0.055 0.000 2.395 14 S HA 0.125 4.595 4.470 0.000 0.000 0.225 14 S C 2.296 176.919 174.600 0.038 0.000 1.027 14 S CA 0.783 59.034 58.200 0.085 0.000 0.965 14 S CB -0.371 62.900 63.200 0.119 0.000 0.812 14 S HN 0.786 nan 8.310 nan 0.000 0.482 15 A N 1.567 124.397 122.820 0.016 0.000 1.908 15 A HA -0.069 4.251 4.320 0.000 0.000 0.218 15 A C 2.316 179.904 177.584 0.007 0.000 1.181 15 A CA 1.658 53.695 52.037 0.000 0.000 0.627 15 A CB -0.955 18.042 19.000 -0.005 0.000 0.818 15 A HN 0.335 nan 8.150 nan 0.000 0.445 16 V N -0.147 119.774 119.914 0.012 0.000 2.244 16 V HA -0.142 3.978 4.120 0.000 0.000 0.244 16 V C 2.896 179.002 176.094 0.019 0.000 1.042 16 V CA 1.908 64.215 62.300 0.013 0.000 1.006 16 V CB -1.731 30.098 31.823 0.010 0.000 0.641 16 V HN 0.597 nan 8.190 nan 0.000 0.446 17 G N 0.035 108.853 108.800 0.029 0.000 2.599 17 G HA2 -0.362 3.598 3.960 0.000 0.000 0.219 17 G HA3 -0.362 3.598 3.960 0.000 0.000 0.219 17 G C 1.773 176.694 174.900 0.035 0.000 1.193 17 G CA 1.737 46.862 45.100 0.041 0.000 0.778 17 G HN 0.664 nan 8.290 nan 0.000 0.589 18 A N 0.646 123.484 122.820 0.030 0.000 1.908 18 A HA 0.123 4.443 4.320 0.000 0.000 0.218 18 A C 2.764 180.359 177.584 0.019 0.000 1.181 18 A CA 2.333 54.382 52.037 0.021 0.000 0.627 18 A CB -1.149 17.854 19.000 0.005 0.000 0.818 18 A HN 0.712 nan 8.150 nan 0.000 0.445 19 G N -1.385 107.424 108.800 0.015 0.000 2.402 19 G HA2 -0.112 3.848 3.960 0.000 0.000 0.216 19 G HA3 -0.112 3.848 3.960 0.000 0.000 0.216 19 G C 1.557 176.468 174.900 0.017 0.000 1.162 19 G CA 1.600 46.709 45.100 0.014 0.000 0.777 19 G HN 0.438 nan 8.290 nan 0.000 0.539 20 T N 1.708 116.273 114.554 0.019 0.000 2.746 20 T HA 0.031 4.381 4.350 0.000 0.000 0.267 20 T C 2.819 177.534 174.700 0.024 0.000 1.039 20 T CA 1.397 63.509 62.100 0.020 0.000 1.142 20 T CB -0.351 68.529 68.868 0.020 0.000 0.866 20 T HN 0.360 nan 8.240 nan 0.000 0.444 21 A N 2.028 124.865 122.820 0.029 0.000 1.940 21 A HA -0.087 4.233 4.320 0.000 0.000 0.219 21 A C 2.228 179.832 177.584 0.033 0.000 1.176 21 A CA 1.351 53.409 52.037 0.035 0.000 0.631 21 A CB -0.592 18.432 19.000 0.041 0.000 0.814 21 A HN 0.320 nan 8.150 nan 0.000 0.446 22 M N -0.387 119.230 119.600 0.028 0.000 2.446 22 M HA -0.031 4.449 4.480 0.000 0.000 0.263 22 M C 1.882 178.194 176.300 0.019 0.000 1.066 22 M CA 0.799 56.113 55.300 0.025 0.000 1.087 22 M CB -1.272 31.341 32.600 0.022 0.000 1.406 22 M HN 0.442 nan 8.290 nan 0.000 0.459 23 I N 0.473 121.054 120.570 0.019 0.000 2.399 23 I HA -0.287 3.883 4.170 0.000 0.000 0.254 23 I C 2.474 178.600 176.117 0.015 0.000 1.146 23 I CA 1.039 62.348 61.300 0.016 0.000 1.412 23 I CB -0.623 37.386 38.000 0.015 0.000 1.076 23 I HN 0.239 nan 8.210 nan 0.000 0.432 24 A N 1.001 123.833 122.820 0.020 0.000 2.032 24 A HA -0.187 4.133 4.320 0.000 0.000 0.221 24 A C 2.368 179.956 177.584 0.008 0.000 1.165 24 A CA 1.839 53.887 52.037 0.018 0.000 0.645 24 A CB -1.310 17.708 19.000 0.030 0.000 0.807 24 A HN 0.498 nan 8.150 nan 0.000 0.453 25 G N -0.324 108.480 108.800 0.007 0.000 2.625 25 G HA2 -0.064 3.896 3.960 0.000 0.000 0.214 25 G HA3 -0.064 3.896 3.960 0.000 0.000 0.214 25 G C 1.308 176.208 174.900 0.001 0.000 1.132 25 G CA 0.767 45.867 45.100 0.000 0.000 0.782 25 G HN 0.544 nan 8.290 nan 0.000 0.538 26 I N 1.174 121.746 120.570 0.004 0.000 2.264 26 I HA -0.152 4.018 4.170 0.000 0.000 0.248 26 I C 2.977 179.095 176.117 0.002 0.000 1.111 26 I CA 1.095 62.397 61.300 0.004 0.000 1.382 26 I CB -0.331 37.672 38.000 0.005 0.000 1.060 26 I HN 0.242 nan 8.210 nan 0.000 0.418 27 G N 1.483 110.282 108.800 -0.002 0.000 2.505 27 G HA2 -0.140 3.820 3.960 0.000 0.000 0.214 27 G HA3 -0.140 3.820 3.960 0.000 0.000 0.214 27 G C -0.533 174.364 174.900 -0.006 0.000 1.237 27 G CA 0.632 45.729 45.100 -0.005 0.000 0.802 27 G HN 0.265 nan 8.290 nan 0.000 0.549 28 P HA -0.118 nan 4.420 nan 0.000 0.217 28 P C 2.018 179.319 177.300 0.001 0.000 1.151 28 P CA 1.889 64.981 63.100 -0.014 0.000 0.849 28 P CB -0.435 31.249 31.700 -0.027 0.000 0.787 29 G N -0.849 107.953 108.800 0.003 0.000 2.403 29 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 29 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 29 G C 1.607 176.521 174.900 0.022 0.000 1.154 29 G CA 0.500 45.606 45.100 0.011 0.000 0.784 29 G HN 0.159 nan 8.290 nan 0.000 0.538 30 V N 1.575 121.502 119.914 0.022 0.000 2.223 30 V HA -0.050 4.070 4.120 0.000 0.000 0.244 30 V C 3.185 179.315 176.094 0.059 0.000 1.045 30 V CA 2.179 64.499 62.300 0.034 0.000 1.000 30 V CB -1.226 30.607 31.823 0.016 0.000 0.635 30 V HN 0.403 nan 8.190 nan 0.000 0.445 31 G N -0.982 107.842 108.800 0.039 0.000 2.476 31 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 31 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 31 G C 1.476 176.440 174.900 0.107 0.000 1.164 31 G CA 1.038 46.173 45.100 0.057 0.000 0.768 31 G HN 0.604 nan 8.290 nan 0.000 0.560 32 Q N -0.059 119.779 119.800 0.064 0.000 2.311 32 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 32 Q C 2.741 178.772 176.000 0.051 0.000 0.954 32 Q CA 0.648 56.483 55.803 0.053 0.000 0.885 32 Q CB -0.054 28.698 28.738 0.023 0.000 0.963 32 Q HN 0.464 nan 8.270 nan 0.000 0.471 33 G N 0.014 108.851 108.800 0.061 0.000 2.408 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 33 G C 1.101 176.028 174.900 0.046 0.000 1.156 33 G CA 0.258 45.383 45.100 0.042 0.000 0.793 33 G HN 0.307 nan 8.290 nan 0.000 0.535 34 Y N 2.115 122.412 120.300 -0.005 0.000 2.053 34 Y HA -0.185 4.365 4.550 0.000 0.000 0.277 34 Y C 2.989 178.886 175.900 -0.005 0.000 1.159 34 Y CA 2.068 60.165 58.100 -0.004 0.000 1.125 34 Y CB -0.527 37.930 38.460 -0.004 0.000 0.969 34 Y HN 0.245 nan 8.280 nan 0.000 0.492 35 A N 0.380 123.251 122.820 0.085 0.000 1.917 35 A HA -0.228 4.092 4.320 0.000 0.000 0.219 35 A C 2.387 179.916 177.584 -0.091 0.000 1.182 35 A CA 2.342 54.376 52.037 -0.005 0.000 0.633 35 A CB -1.604 17.434 19.000 0.064 0.000 0.819 35 A HN 0.681 nan 8.150 nan 0.000 0.448 36 A N -0.791 121.990 122.820 -0.065 0.000 2.015 36 A HA 0.207 4.527 4.320 0.000 0.000 0.219 36 A C 2.335 179.857 177.584 -0.104 0.000 1.163 36 A CA 1.695 53.692 52.037 -0.067 0.000 0.646 36 A CB -1.162 17.816 19.000 -0.037 0.000 0.806 36 A HN 0.704 nan 8.150 nan 0.000 0.448 37 G N 0.038 108.742 108.800 -0.160 0.000 2.404 37 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 37 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 37 G C 1.565 176.345 174.900 -0.199 0.000 1.174 37 G CA 0.919 45.914 45.100 -0.175 0.000 0.780 37 G HN 0.395 nan 8.290 nan 0.000 0.537 38 K N 1.099 121.320 120.400 -0.299 0.000 2.148 38 K HA 0.086 4.406 4.320 0.000 0.000 0.204 38 K C 2.760 179.284 176.600 -0.126 0.000 1.050 38 K CA 1.097 57.241 56.287 -0.238 0.000 0.942 38 K CB -0.717 31.606 32.500 -0.295 0.000 0.724 38 K HN 0.281 nan 8.250 nan 0.000 0.446 39 A N 1.061 123.819 122.820 -0.104 0.000 1.930 39 A HA -0.085 4.235 4.320 0.000 0.000 0.217 39 A C 2.520 180.071 177.584 -0.055 0.000 1.175 39 A CA 1.224 53.223 52.037 -0.063 0.000 0.627 39 A CB -0.547 18.424 19.000 -0.047 0.000 0.815 39 A HN 0.045 nan 8.150 nan 0.000 0.443 40 V N 0.057 119.933 119.914 -0.064 0.000 2.261 40 V HA -0.271 3.849 4.120 0.000 0.000 0.246 40 V C 2.582 178.649 176.094 -0.046 0.000 1.047 40 V CA 2.388 64.658 62.300 -0.050 0.000 1.015 40 V CB -0.573 31.219 31.823 -0.053 0.000 0.642 40 V HN 0.814 nan 8.190 nan 0.000 0.446 41 E N -0.163 120.002 120.200 -0.058 0.000 2.077 41 E HA -0.193 4.157 4.350 0.000 0.000 0.193 41 E C 2.265 178.842 176.600 -0.039 0.000 0.989 41 E CA 1.611 57.981 56.400 -0.049 0.000 0.800 41 E CB -0.082 29.581 29.700 -0.062 0.000 0.746 41 E HN 0.588 nan 8.360 nan 0.000 0.452 42 S N 0.057 115.731 115.700 -0.042 0.000 2.383 42 S HA -0.111 4.359 4.470 0.000 0.000 0.227 42 S C 2.018 176.604 174.600 -0.024 0.000 1.026 42 S CA 1.169 59.350 58.200 -0.031 0.000 0.981 42 S CB -0.006 63.175 63.200 -0.031 0.000 0.818 42 S HN 0.201 nan 8.310 nan 0.000 0.472 43 V N 2.149 122.048 119.914 -0.025 0.000 2.453 43 V HA -0.093 4.027 4.120 0.000 0.000 0.247 43 V C 2.645 178.729 176.094 -0.017 0.000 1.048 43 V CA 1.258 63.547 62.300 -0.019 0.000 1.049 43 V CB -1.491 30.321 31.823 -0.018 0.000 0.672 43 V HN 0.491 nan 8.190 nan 0.000 0.457 44 A N 1.353 124.162 122.820 -0.019 0.000 1.884 44 A HA -0.298 4.022 4.320 0.000 0.000 0.219 44 A C 2.421 179.997 177.584 -0.014 0.000 1.197 44 A CA 2.571 54.598 52.037 -0.017 0.000 0.637 44 A CB -0.482 18.507 19.000 -0.019 0.000 0.827 44 A HN 0.594 nan 8.150 nan 0.000 0.450 45 R N -0.862 119.629 120.500 -0.014 0.000 2.127 45 R HA 0.036 4.376 4.340 0.000 0.000 0.217 45 R C 0.164 176.459 176.300 -0.010 0.000 1.074 45 R CA 1.003 57.096 56.100 -0.011 0.000 0.991 45 R CB -0.011 30.282 30.300 -0.011 0.000 0.895 45 R HN 0.484 nan 8.270 nan 0.000 0.450 46 Q N 0.439 120.233 119.800 -0.010 0.000 2.815 46 Q HA 0.225 4.565 4.340 0.000 0.000 0.329 46 Q C -2.266 173.729 176.000 -0.009 0.000 1.037 46 Q CA -1.776 54.022 55.803 -0.009 0.000 1.002 46 Q CB 1.211 29.944 28.738 -0.008 0.000 1.274 46 Q HN 0.065 nan 8.270 nan 0.000 0.452 47 P HA -0.196 nan 4.420 nan 0.000 0.222 47 P C 0.407 177.703 177.300 -0.007 0.000 1.142 47 P CA 1.391 64.487 63.100 -0.008 0.000 0.788 47 P CB 0.388 32.084 31.700 -0.007 0.000 0.767 48 E N -0.820 119.376 120.200 -0.006 0.000 2.385 48 E HA 0.099 4.449 4.350 0.000 0.000 0.194 48 E C 1.773 178.370 176.600 -0.005 0.000 1.013 48 E CA 0.759 57.156 56.400 -0.005 0.000 0.866 48 E CB -0.754 28.943 29.700 -0.004 0.000 0.832 48 E HN 0.160 nan 8.360 nan 0.000 0.500 49 A N 0.976 123.793 122.820 -0.006 0.000 2.308 49 A HA 0.099 4.419 4.320 0.000 0.000 0.217 49 A C 1.767 179.347 177.584 -0.007 0.000 1.216 49 A CA 0.074 52.107 52.037 -0.006 0.000 0.864 49 A CB -0.243 18.753 19.000 -0.006 0.000 0.902 49 A HN 0.087 nan 8.150 nan 0.000 0.499 50 K N 0.143 120.538 120.400 -0.008 0.000 2.090 50 K HA -0.267 4.053 4.320 0.000 0.000 0.218 50 K C 1.917 178.513 176.600 -0.008 0.000 1.055 50 K CA 2.092 58.373 56.287 -0.009 0.000 0.941 50 K CB -0.555 31.940 32.500 -0.008 0.000 0.722 50 K HN 0.447 nan 8.250 nan 0.000 0.458 51 G N 0.347 109.143 108.800 -0.006 0.000 2.422 51 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 51 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 51 G C 1.045 175.942 174.900 -0.005 0.000 1.146 51 G CA 1.098 46.194 45.100 -0.005 0.000 0.769 51 G HN 0.359 nan 8.290 nan 0.000 0.547 52 D N 0.082 120.479 120.400 -0.004 0.000 2.277 52 D HA 0.050 4.690 4.640 0.000 0.000 0.208 52 D C 2.446 178.743 176.300 -0.005 0.000 0.962 52 D CA 0.071 54.068 54.000 -0.004 0.000 0.865 52 D CB 0.140 40.938 40.800 -0.003 0.000 0.939 52 D HN 0.344 nan 8.370 nan 0.000 0.510 53 I N 0.454 121.019 120.570 -0.007 0.000 2.141 53 I HA -0.202 3.968 4.170 0.000 0.000 0.236 53 I C 2.307 178.418 176.117 -0.010 0.000 1.071 53 I CA 0.727 62.020 61.300 -0.010 0.000 1.345 53 I CB -0.029 37.963 38.000 -0.014 0.000 1.066 53 I HN -0.098 nan 8.210 nan 0.000 0.406 54 I N 0.562 121.126 120.570 -0.010 0.000 2.208 54 I HA -0.330 3.840 4.170 0.000 0.000 0.245 54 I C 2.756 178.869 176.117 -0.006 0.000 1.097 54 I CA 1.805 63.099 61.300 -0.010 0.000 1.363 54 I CB -0.425 37.569 38.000 -0.009 0.000 1.051 54 I HN 0.363 nan 8.210 nan 0.000 0.413 55 S N -0.207 115.490 115.700 -0.005 0.000 2.383 55 S HA -0.164 4.306 4.470 0.000 0.000 0.227 55 S C 1.981 176.580 174.600 -0.001 0.000 1.026 55 S CA 1.710 59.908 58.200 -0.003 0.000 0.981 55 S CB -0.863 62.336 63.200 -0.002 0.000 0.818 55 S HN 0.380 nan 8.310 nan 0.000 0.472 56 T N 2.330 116.884 114.554 -0.001 0.000 2.777 56 T HA 0.027 4.377 4.350 0.000 0.000 0.266 56 T C 1.748 176.449 174.700 0.002 0.000 1.040 56 T CA 1.467 63.568 62.100 0.002 0.000 1.141 56 T CB -0.424 68.446 68.868 0.003 0.000 0.868 56 T HN 0.448 nan 8.240 nan 0.000 0.444 57 M N 1.000 120.599 119.600 -0.002 0.000 2.065 57 M HA -0.132 4.348 4.480 0.000 0.000 0.259 57 M C 2.254 178.555 176.300 0.001 0.000 1.069 57 M CA 1.693 56.992 55.300 -0.002 0.000 1.110 57 M CB -0.427 32.167 32.600 -0.010 0.000 1.328 57 M HN 0.075 nan 8.290 nan 0.000 0.405 58 V N 0.994 120.907 119.914 -0.002 0.000 2.287 58 V HA -0.325 3.795 4.120 0.000 0.000 0.248 58 V C 2.460 178.553 176.094 -0.001 0.000 1.053 58 V CA 1.970 64.269 62.300 -0.003 0.000 1.027 58 V CB -0.777 31.043 31.823 -0.004 0.000 0.646 58 V HN 0.575 nan 8.190 nan 0.000 0.447 59 L N 0.173 121.397 121.223 0.000 0.000 1.970 59 L HA -0.172 4.168 4.340 0.000 0.000 0.212 59 L C 2.404 179.275 176.870 0.003 0.000 1.071 59 L CA 2.401 57.241 54.840 0.001 0.000 0.751 59 L CB -1.012 41.049 42.059 0.003 0.000 0.889 59 L HN 0.470 nan 8.230 nan 0.000 0.432 60 G N -1.674 107.130 108.800 0.007 0.000 2.471 60 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 60 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 60 G C 1.406 176.312 174.900 0.010 0.000 1.125 60 G CA 0.225 45.332 45.100 0.012 0.000 0.775 60 G HN 0.475 nan 8.290 nan 0.000 0.548 61 Q N 0.014 119.818 119.800 0.007 0.000 2.083 61 Q HA 0.077 4.417 4.340 0.000 0.000 0.198 61 Q C 3.063 179.057 176.000 -0.011 0.000 0.969 61 Q CA 0.932 56.736 55.803 0.002 0.000 0.838 61 Q CB -0.212 28.527 28.738 0.002 0.000 0.900 61 Q HN 0.445 nan 8.270 nan 0.000 0.436 62 A N 0.600 123.412 122.820 -0.012 0.000 1.873 62 A HA -0.211 4.109 4.320 0.000 0.000 0.218 62 A C 2.315 179.880 177.584 -0.031 0.000 1.193 62 A CA 1.907 53.932 52.037 -0.020 0.000 0.629 62 A CB -1.048 17.944 19.000 -0.013 0.000 0.826 62 A HN 0.238 nan 8.150 nan 0.000 0.447 63 V N -0.245 119.657 119.914 -0.020 0.000 2.469 63 V HA -0.254 3.866 4.120 0.000 0.000 0.251 63 V C 2.937 179.005 176.094 -0.043 0.000 1.064 63 V CA 1.959 64.244 62.300 -0.025 0.000 1.066 63 V CB -1.287 30.531 31.823 -0.007 0.000 0.667 63 V HN 0.646 nan 8.190 nan 0.000 0.461 64 A N -0.164 122.637 122.820 -0.033 0.000 2.066 64 A HA -0.175 4.145 4.320 0.000 0.000 0.218 64 A C 2.174 179.718 177.584 -0.066 0.000 1.157 64 A CA 1.599 53.614 52.037 -0.037 0.000 0.670 64 A CB -0.360 18.632 19.000 -0.013 0.000 0.804 64 A HN 0.551 nan 8.150 nan 0.000 0.453 65 E N 0.697 120.851 120.200 -0.076 0.000 2.208 65 E HA -0.124 4.226 4.350 0.000 0.000 0.193 65 E C 2.092 178.583 176.600 -0.182 0.000 0.988 65 E CA 1.334 57.676 56.400 -0.096 0.000 0.828 65 E CB -0.320 29.339 29.700 -0.070 0.000 0.763 65 E HN 0.650 nan 8.360 nan 0.000 0.478 66 S N -0.620 114.933 115.700 -0.245 0.000 2.387 66 S HA -0.260 4.210 4.470 0.000 0.000 0.230 66 S C 2.128 176.151 174.600 -0.962 0.000 1.035 66 S CA 1.976 59.876 58.200 -0.500 0.000 1.014 66 S CB -1.355 61.590 63.200 -0.426 0.000 0.836 66 S HN 0.455 nan 8.310 nan 0.000 0.466 67 T N -1.974 112.209 114.554 -0.617 0.000 3.055 67 T HA 0.272 4.622 4.350 0.000 0.000 0.265 67 T C 1.872 176.466 174.700 -0.176 0.000 1.111 67 T CA 0.797 62.647 62.100 -0.417 0.000 1.118 67 T CB -0.772 68.048 68.868 -0.081 0.000 0.909 67 T HN 0.479 nan 8.240 nan 0.000 0.501 68 G N 2.283 110.985 108.800 -0.164 0.000 2.424 68 G HA2 -0.027 3.933 3.960 0.000 0.000 0.214 68 G HA3 -0.027 3.933 3.960 0.000 0.000 0.214 68 G C 1.414 176.279 174.900 -0.057 0.000 1.202 68 G CA 0.610 45.664 45.100 -0.076 0.000 0.793 68 G HN 0.399 nan 8.290 nan 0.000 0.534 69 I N 0.782 121.288 120.570 -0.106 0.000 2.151 69 I HA -0.190 3.980 4.170 0.000 0.000 0.243 69 I C 2.646 178.805 176.117 0.070 0.000 1.080 69 I CA 0.689 61.963 61.300 -0.044 0.000 1.339 69 I CB -1.510 36.445 38.000 -0.075 0.000 1.039 69 I HN 0.162 nan 8.210 nan 0.000 0.409 70 Y N 1.145 121.449 120.300 0.007 0.000 2.102 70 Y HA -0.231 4.319 4.550 0.000 0.000 0.280 70 Y C 3.015 178.920 175.900 0.008 0.000 1.178 70 Y CA 1.275 59.379 58.100 0.006 0.000 1.146 70 Y CB -1.606 36.858 38.460 0.005 0.000 0.968 70 Y HN 0.139 nan 8.280 nan 0.000 0.504 71 S N -0.251 115.555 115.700 0.175 0.000 2.368 71 S HA -0.133 4.337 4.470 0.000 0.000 0.224 71 S C 2.111 176.755 174.600 0.073 0.000 1.029 71 S CA 0.966 59.226 58.200 0.101 0.000 0.988 71 S CB -0.697 62.545 63.200 0.071 0.000 0.838 71 S HN 0.339 nan 8.310 nan 0.000 0.462 72 L N 1.769 123.030 121.223 0.063 0.000 2.081 72 L HA -0.077 4.263 4.340 0.000 0.000 0.212 72 L C 2.080 178.988 176.870 0.064 0.000 1.080 72 L CA 1.633 56.506 54.840 0.054 0.000 0.754 72 L CB -0.620 41.464 42.059 0.041 0.000 0.893 72 L HN 0.140 nan 8.230 nan 0.000 0.433 73 V N -0.631 119.329 119.914 0.076 0.000 2.548 73 V HA -0.208 3.912 4.120 0.000 0.000 0.249 73 V C 2.428 178.552 176.094 0.050 0.000 1.055 73 V CA 1.207 63.547 62.300 0.067 0.000 1.065 73 V CB -0.340 31.531 31.823 0.079 0.000 0.681 73 V HN 0.352 nan 8.190 nan 0.000 0.462 74 I N 0.549 121.148 120.570 0.049 0.000 2.252 74 I HA -0.174 3.996 4.170 0.000 0.000 0.245 74 I C 2.686 178.818 176.117 0.025 0.000 1.102 74 I CA 1.837 63.153 61.300 0.027 0.000 1.385 74 I CB -1.409 36.611 38.000 0.033 0.000 1.064 74 I HN 0.310 nan 8.210 nan 0.000 0.414 75 A N 1.218 124.060 122.820 0.037 0.000 1.858 75 A HA -0.155 4.165 4.320 0.000 0.000 0.216 75 A C 2.368 179.974 177.584 0.037 0.000 1.190 75 A CA 1.205 53.260 52.037 0.030 0.000 0.617 75 A CB -0.936 18.084 19.000 0.034 0.000 0.827 75 A HN 0.374 nan 8.150 nan 0.000 0.443 76 L N -0.616 120.651 121.223 0.074 0.000 2.129 76 L HA -0.222 4.118 4.340 0.000 0.000 0.212 76 L C 2.473 179.417 176.870 0.124 0.000 1.087 76 L CA 1.219 56.146 54.840 0.146 0.000 0.757 76 L CB -0.532 41.614 42.059 0.145 0.000 0.896 76 L HN 0.411 nan 8.230 nan 0.000 0.434 77 I N -0.516 120.086 120.570 0.054 0.000 2.163 77 I HA -0.302 3.868 4.170 0.000 0.000 0.240 77 I C 2.392 178.498 176.117 -0.019 0.000 1.081 77 I CA 1.261 62.570 61.300 0.015 0.000 1.353 77 I CB -0.154 37.829 38.000 -0.027 0.000 1.054 77 I HN 0.181 nan 8.210 nan 0.000 0.407 78 L N 0.182 121.386 121.223 -0.032 0.000 2.127 78 L HA -0.225 4.115 4.340 0.000 0.000 0.211 78 L C 2.364 179.197 176.870 -0.061 0.000 1.089 78 L CA 1.249 56.064 54.840 -0.041 0.000 0.757 78 L CB -0.386 41.670 42.059 -0.005 0.000 0.899 78 L HN 0.307 nan 8.230 nan 0.000 0.434 79 L N -2.543 118.614 121.223 -0.110 0.000 2.202 79 L HA -0.109 4.231 4.340 0.000 0.000 0.205 79 L C 1.847 178.486 176.870 -0.385 0.000 1.083 79 L CA 1.182 55.844 54.840 -0.296 0.000 0.790 79 L CB -0.325 41.440 42.059 -0.490 0.000 0.942 79 L HN 0.213 nan 8.230 nan 0.000 0.452 80 Y N -0.950 119.347 120.300 -0.005 0.000 2.467 80 Y HA 0.371 4.921 4.550 -0.000 0.000 0.259 80 Y C 1.407 177.298 175.900 -0.015 0.000 1.084 80 Y CA 0.055 58.151 58.100 -0.006 0.000 1.275 80 Y CB 0.675 39.132 38.460 -0.005 0.000 1.208 80 Y HN -0.003 nan 8.280 nan 0.000 0.511 81 A N 0.463 123.341 122.820 0.097 0.000 2.959 81 A HA 0.148 4.468 4.320 0.000 0.000 0.280 81 A C -0.468 177.101 177.584 -0.025 0.000 0.953 81 A CA -0.504 51.555 52.037 0.035 0.000 1.047 81 A CB -0.487 18.527 19.000 0.023 0.000 1.147 81 A HN 0.226 nan 8.150 nan 0.000 0.489 82 N N 1.974 120.658 118.700 -0.028 0.000 2.411 82 N HA 0.019 4.759 4.740 0.000 0.000 0.265 82 N C -1.418 174.024 175.510 -0.113 0.000 1.266 82 N CA -0.428 52.578 53.050 -0.073 0.000 0.889 82 N CB 1.226 39.702 38.487 -0.019 0.000 1.069 82 N HN 0.232 nan 8.380 nan 0.000 0.476 83 P HA -0.005 nan 4.420 nan 0.000 0.235 83 P C 1.036 178.226 177.300 -0.182 0.000 1.177 83 P CA 0.796 63.739 63.100 -0.263 0.000 0.785 83 P CB 0.075 31.539 31.700 -0.393 0.000 0.885 84 F N 0.865 120.810 119.950 -0.009 0.000 2.128 84 F HA -0.144 4.383 4.527 -0.000 0.000 0.295 84 F C 2.558 178.349 175.800 -0.014 0.000 1.100 84 F CA 0.764 58.756 58.000 -0.014 0.000 1.260 84 F CB -1.109 37.880 39.000 -0.019 0.000 1.009 84 F HN -0.289 nan 8.300 nan 0.000 0.476 85 V N -0.598 119.416 119.914 0.166 0.000 2.317 85 V HA -0.279 3.841 4.120 0.000 0.000 0.251 85 V C 2.381 178.513 176.094 0.062 0.000 1.065 85 V CA 2.058 64.411 62.300 0.090 0.000 1.049 85 V CB -2.009 29.849 31.823 0.059 0.000 0.651 85 V HN 0.408 nan 8.190 nan 0.000 0.450 86 G N 0.473 109.303 108.800 0.050 0.000 2.443 86 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 86 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 86 G C 1.467 176.391 174.900 0.040 0.000 1.131 86 G CA 0.919 46.040 45.100 0.035 0.000 0.775 86 G HN 0.576 nan 8.290 nan 0.000 0.547 87 L N 0.120 121.380 121.223 0.061 0.000 2.552 87 L HA 0.238 4.578 4.340 0.000 0.000 0.227 87 L C 0.676 177.568 176.870 0.037 0.000 1.146 87 L CA -0.125 54.748 54.840 0.056 0.000 0.858 87 L CB -0.466 41.648 42.059 0.091 0.000 0.969 87 L HN 0.097 nan 8.230 nan 0.000 0.451 88 L N 1.010 122.254 121.223 0.034 0.000 2.319 88 L HA 0.366 4.706 4.340 0.000 0.000 0.280 88 L C 1.264 178.140 176.870 0.010 0.000 1.099 88 L CA -0.024 54.824 54.840 0.014 0.000 0.828 88 L CB 0.267 42.332 42.059 0.011 0.000 1.150 88 L HN 0.229 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.004 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925