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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.501 32.600 -0.165 0.000 1.302 2 D N 2.408 122.859 120.400 0.085 0.000 2.383 2 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 2 D C 0.490 176.846 176.300 0.093 0.000 1.170 2 D CA -0.467 53.585 54.000 0.087 0.000 0.977 2 D CB 0.797 41.655 40.800 0.097 0.000 1.120 2 D HN 0.722 nan 8.370 nan 0.000 0.481 3 M N 0.523 120.165 119.600 0.070 0.000 2.288 3 M HA 0.060 4.540 4.480 -0.000 0.000 0.266 3 M C 1.489 177.839 176.300 0.083 0.000 1.072 3 M CA 0.865 56.201 55.300 0.060 0.000 1.132 3 M CB -0.619 32.006 32.600 0.042 0.000 1.386 3 M HN 0.486 nan 8.290 nan 0.000 0.432 4 L N -0.440 120.840 121.223 0.095 0.000 2.093 4 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 4 L C 2.135 179.104 176.870 0.166 0.000 1.085 4 L CA 1.860 56.756 54.840 0.094 0.000 0.755 4 L CB -1.073 41.020 42.059 0.057 0.000 0.904 4 L HN 0.468 nan 8.230 nan 0.000 0.435 5 F N -0.418 119.531 119.950 -0.000 0.000 2.134 5 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 5 F C 2.303 178.100 175.800 -0.005 0.000 1.097 5 F CA 0.846 58.844 58.000 -0.004 0.000 1.264 5 F CB 0.036 39.033 39.000 -0.005 0.000 1.001 5 F HN 0.239 nan 8.300 nan 0.000 0.479 6 A N 0.566 123.475 122.820 0.148 0.000 1.858 6 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 6 A C 2.106 179.725 177.584 0.058 0.000 1.190 6 A CA 1.927 53.975 52.037 0.020 0.000 0.617 6 A CB -0.708 18.290 19.000 -0.004 0.000 0.827 6 A HN 0.382 nan 8.150 nan 0.000 0.443 7 K N -0.974 119.474 120.400 0.080 0.000 2.057 7 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 7 K C 2.167 178.816 176.600 0.081 0.000 1.049 7 K CA 1.737 58.067 56.287 0.073 0.000 0.931 7 K CB -0.506 32.033 32.500 0.065 0.000 0.714 7 K HN 0.489 nan 8.250 nan 0.000 0.440 8 T N 1.151 115.771 114.554 0.111 0.000 2.635 8 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 8 T C 1.960 176.723 174.700 0.105 0.000 1.040 8 T CA 1.788 63.950 62.100 0.104 0.000 1.156 8 T CB -0.336 68.600 68.868 0.114 0.000 0.863 8 T HN 0.233 nan 8.240 nan 0.000 0.430 9 V N 0.564 120.562 119.914 0.139 0.000 2.548 9 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 9 V C 2.283 178.390 176.094 0.021 0.000 1.055 9 V CA 1.217 63.569 62.300 0.086 0.000 1.065 9 V CB -0.642 31.230 31.823 0.083 0.000 0.681 9 V HN 0.339 nan 8.190 nan 0.000 0.462 10 V N 0.342 120.263 119.914 0.011 0.000 2.358 10 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 10 V C 2.557 178.677 176.094 0.043 0.000 1.047 10 V CA 2.446 64.738 62.300 -0.015 0.000 1.035 10 V CB -0.398 31.428 31.823 0.005 0.000 0.658 10 V HN 0.544 nan 8.190 nan 0.000 0.452 11 L N -0.171 121.088 121.223 0.060 0.000 2.109 11 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 11 L C 2.724 179.617 176.870 0.038 0.000 1.086 11 L CA 1.357 56.232 54.840 0.058 0.000 0.760 11 L CB -0.832 41.253 42.059 0.044 0.000 0.910 11 L HN 0.338 nan 8.230 nan 0.000 0.437 12 A N 0.361 123.200 122.820 0.032 0.000 1.908 12 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 12 A C 2.536 180.131 177.584 0.018 0.000 1.181 12 A CA 1.903 53.953 52.037 0.023 0.000 0.627 12 A CB -0.715 18.301 19.000 0.027 0.000 0.818 12 A HN 0.399 nan 8.150 nan 0.000 0.445 13 A N -0.862 121.965 122.820 0.012 0.000 1.930 13 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 13 A C 2.424 180.026 177.584 0.029 0.000 1.175 13 A CA 1.938 53.976 52.037 0.001 0.000 0.627 13 A CB -0.786 18.188 19.000 -0.044 0.000 0.815 13 A HN 0.441 nan 8.150 nan 0.000 0.443 14 S N -0.167 115.570 115.700 0.062 0.000 2.368 14 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 14 S C 2.318 176.948 174.600 0.050 0.000 1.030 14 S CA 1.190 59.451 58.200 0.101 0.000 0.999 14 S CB -0.445 62.836 63.200 0.135 0.000 0.844 14 S HN 0.797 nan 8.310 nan 0.000 0.459 15 A N 1.050 123.885 122.820 0.025 0.000 1.883 15 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 15 A C 2.341 179.932 177.584 0.012 0.000 1.186 15 A CA 1.655 53.696 52.037 0.006 0.000 0.624 15 A CB -0.957 18.042 19.000 -0.002 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.444 16 V N -0.119 119.804 119.914 0.015 0.000 2.343 16 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 16 V C 2.814 178.922 176.094 0.022 0.000 1.051 16 V CA 1.979 64.287 62.300 0.015 0.000 1.036 16 V CB -1.422 30.408 31.823 0.011 0.000 0.654 16 V HN 0.627 nan 8.190 nan 0.000 0.451 17 G N -0.494 108.326 108.800 0.033 0.000 2.418 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 17 G C 1.775 176.700 174.900 0.042 0.000 1.158 17 G CA 1.080 46.207 45.100 0.044 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.927 123.769 122.820 0.037 0.000 1.877 18 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 18 A C 2.740 180.339 177.584 0.024 0.000 1.186 18 A CA 2.153 54.208 52.037 0.029 0.000 0.620 18 A CB -1.172 17.836 19.000 0.014 0.000 0.822 18 A HN 0.546 nan 8.150 nan 0.000 0.443 19 G N -1.238 107.573 108.800 0.018 0.000 2.422 19 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 19 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 19 G C 1.554 176.465 174.900 0.019 0.000 1.146 19 G CA 1.670 46.780 45.100 0.016 0.000 0.769 19 G HN 0.441 nan 8.290 nan 0.000 0.547 20 T N 1.692 116.259 114.554 0.021 0.000 2.746 20 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 20 T C 2.827 177.543 174.700 0.026 0.000 1.039 20 T CA 1.419 63.532 62.100 0.021 0.000 1.142 20 T CB -0.389 68.492 68.868 0.022 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.973 124.812 122.820 0.032 0.000 1.940 21 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 21 A C 2.200 179.805 177.584 0.036 0.000 1.176 21 A CA 1.378 53.438 52.037 0.039 0.000 0.631 21 A CB -0.595 18.433 19.000 0.046 0.000 0.814 21 A HN 0.333 nan 8.150 nan 0.000 0.446 22 M N -0.508 119.109 119.600 0.030 0.000 2.549 22 M HA 0.035 4.515 4.480 -0.000 0.000 0.260 22 M C 1.799 178.110 176.300 0.019 0.000 1.076 22 M CA 0.703 56.018 55.300 0.025 0.000 1.090 22 M CB -1.147 31.467 32.600 0.022 0.000 1.418 22 M HN 0.443 nan 8.290 nan 0.000 0.486 23 I N 0.353 120.935 120.570 0.019 0.000 2.423 23 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 23 I C 2.480 178.605 176.117 0.013 0.000 1.151 23 I CA 0.911 62.219 61.300 0.015 0.000 1.421 23 I CB -0.562 37.447 38.000 0.015 0.000 1.079 23 I HN 0.226 nan 8.210 nan 0.000 0.431 24 A N 1.086 123.916 122.820 0.017 0.000 2.032 24 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 24 A C 2.395 179.980 177.584 0.003 0.000 1.165 24 A CA 1.813 53.858 52.037 0.014 0.000 0.645 24 A CB -1.368 17.647 19.000 0.024 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.185 108.617 108.800 0.003 0.000 2.527 25 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 25 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 25 G C 1.350 176.248 174.900 -0.003 0.000 1.117 25 G CA 0.931 46.029 45.100 -0.003 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.105 121.675 120.570 0.001 0.000 2.208 26 I HA -0.123 4.047 4.170 -0.000 0.000 0.245 26 I C 3.042 179.158 176.117 -0.002 0.000 1.097 26 I CA 1.048 62.348 61.300 0.001 0.000 1.363 26 I CB -0.387 37.614 38.000 0.003 0.000 1.051 26 I HN 0.240 nan 8.210 nan 0.000 0.413 27 G N 1.527 110.324 108.800 -0.006 0.000 2.453 27 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 27 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 27 G C -0.526 174.368 174.900 -0.011 0.000 1.201 27 G CA 0.742 45.836 45.100 -0.010 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.068 nan 4.420 nan 0.000 0.216 28 P C 2.107 179.406 177.300 -0.001 0.000 1.150 28 P CA 1.771 64.862 63.100 -0.016 0.000 0.843 28 P CB -0.448 31.233 31.700 -0.031 0.000 0.787 29 G N -0.466 108.335 108.800 0.001 0.000 2.418 29 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 29 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 29 G C 1.606 176.518 174.900 0.020 0.000 1.158 29 G CA 0.791 45.896 45.100 0.009 0.000 0.771 29 G HN 0.161 nan 8.290 nan 0.000 0.545 30 V N 1.412 121.337 119.914 0.018 0.000 2.244 30 V HA -0.036 4.084 4.120 -0.000 0.000 0.244 30 V C 3.143 179.266 176.094 0.049 0.000 1.042 30 V CA 2.130 64.446 62.300 0.027 0.000 1.006 30 V CB -1.143 30.686 31.823 0.010 0.000 0.641 30 V HN 0.426 nan 8.190 nan 0.000 0.446 31 G N -1.185 107.634 108.800 0.032 0.000 2.402 31 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 31 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 31 G C 1.505 176.464 174.900 0.098 0.000 1.162 31 G CA 0.709 45.839 45.100 0.050 0.000 0.777 31 G HN 0.556 nan 8.290 nan 0.000 0.539 32 Q N 0.008 119.843 119.800 0.059 0.000 2.167 32 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 32 Q C 2.790 178.824 176.000 0.056 0.000 0.970 32 Q CA 0.884 56.717 55.803 0.051 0.000 0.855 32 Q CB -0.228 28.523 28.738 0.022 0.000 0.911 32 Q HN 0.460 nan 8.270 nan 0.000 0.438 33 G N 0.052 108.890 108.800 0.064 0.000 2.408 33 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 33 G C 1.151 176.094 174.900 0.071 0.000 1.150 33 G CA 0.547 45.679 45.100 0.053 0.000 0.776 33 G HN 0.355 nan 8.290 nan 0.000 0.542 34 Y N 2.067 122.363 120.300 -0.006 0.000 2.097 34 Y HA -0.101 4.450 4.550 0.000 0.000 0.282 34 Y C 2.948 178.845 175.900 -0.005 0.000 1.152 34 Y CA 1.833 59.930 58.100 -0.005 0.000 1.136 34 Y CB -0.495 37.963 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.572 123.445 122.820 0.088 0.000 1.948 35 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 35 A C 2.413 179.943 177.584 -0.090 0.000 1.177 35 A CA 2.193 54.222 52.037 -0.013 0.000 0.636 35 A CB -1.583 17.456 19.000 0.066 0.000 0.815 35 A HN 0.675 nan 8.150 nan 0.000 0.449 36 A N -0.631 122.155 122.820 -0.056 0.000 1.933 36 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 36 A C 2.401 179.928 177.584 -0.095 0.000 1.175 36 A CA 1.866 53.868 52.037 -0.058 0.000 0.628 36 A CB -1.312 17.671 19.000 -0.029 0.000 0.814 36 A HN 0.726 nan 8.150 nan 0.000 0.444 37 G N -0.115 108.602 108.800 -0.138 0.000 2.418 37 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 37 G C 1.579 176.359 174.900 -0.201 0.000 1.158 37 G CA 1.014 46.018 45.100 -0.159 0.000 0.771 37 G HN 0.401 nan 8.290 nan 0.000 0.545 38 K N 1.104 121.316 120.400 -0.313 0.000 2.097 38 K HA 0.066 4.386 4.320 -0.000 0.000 0.206 38 K C 2.815 179.332 176.600 -0.139 0.000 1.049 38 K CA 1.141 57.272 56.287 -0.260 0.000 0.933 38 K CB -0.834 31.467 32.500 -0.331 0.000 0.717 38 K HN 0.273 nan 8.250 nan 0.000 0.442 39 A N 1.152 123.904 122.820 -0.113 0.000 1.933 39 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 39 A C 2.543 180.092 177.584 -0.057 0.000 1.175 39 A CA 1.529 53.525 52.037 -0.068 0.000 0.628 39 A CB -0.643 18.326 19.000 -0.051 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N -0.002 119.874 119.914 -0.064 0.000 2.261 40 V HA -0.282 3.837 4.120 -0.000 0.000 0.246 40 V C 2.550 178.616 176.094 -0.046 0.000 1.047 40 V CA 2.352 64.622 62.300 -0.049 0.000 1.015 40 V CB -0.716 31.078 31.823 -0.048 0.000 0.642 40 V HN 0.807 nan 8.190 nan 0.000 0.446 41 E N 0.100 120.265 120.200 -0.059 0.000 2.118 41 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 41 E C 2.196 178.772 176.600 -0.040 0.000 0.992 41 E CA 1.809 58.179 56.400 -0.050 0.000 0.804 41 E CB -0.069 29.593 29.700 -0.064 0.000 0.741 41 E HN 0.636 nan 8.360 nan 0.000 0.458 42 S N -0.173 115.501 115.700 -0.043 0.000 2.395 42 S HA -0.081 4.389 4.470 -0.000 0.000 0.225 42 S C 2.068 176.653 174.600 -0.025 0.000 1.027 42 S CA 0.919 59.100 58.200 -0.032 0.000 0.965 42 S CB 0.005 63.185 63.200 -0.033 0.000 0.812 42 S HN 0.188 nan 8.310 nan 0.000 0.482 43 V N 2.705 122.603 119.914 -0.026 0.000 2.332 43 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 43 V C 2.744 178.827 176.094 -0.017 0.000 1.055 43 V CA 1.686 63.974 62.300 -0.020 0.000 1.038 43 V CB -1.597 30.214 31.823 -0.020 0.000 0.651 43 V HN 0.521 nan 8.190 nan 0.000 0.450 44 A N 0.280 123.089 122.820 -0.019 0.000 1.883 44 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 44 A C 2.457 180.032 177.584 -0.014 0.000 1.186 44 A CA 2.122 54.149 52.037 -0.017 0.000 0.624 44 A CB -0.502 18.487 19.000 -0.019 0.000 0.822 44 A HN 0.526 nan 8.150 nan 0.000 0.444 45 R N -0.946 119.545 120.500 -0.015 0.000 2.093 45 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 45 R C 0.210 176.504 176.300 -0.010 0.000 1.101 45 R CA 1.140 57.232 56.100 -0.012 0.000 0.979 45 R CB -0.034 30.259 30.300 -0.013 0.000 0.877 45 R HN 0.625 nan 8.270 nan 0.000 0.441 46 Q N -0.100 119.693 119.800 -0.012 0.000 3.230 46 Q HA 0.191 4.531 4.340 -0.000 0.000 0.303 46 Q C -2.182 173.812 176.000 -0.010 0.000 0.884 46 Q CA -1.453 54.344 55.803 -0.010 0.000 0.859 46 Q CB 1.775 30.507 28.738 -0.009 0.000 1.432 46 Q HN 0.054 nan 8.270 nan 0.000 0.403 47 P HA -0.191 nan 4.420 nan 0.000 0.220 47 P C 0.436 177.731 177.300 -0.007 0.000 1.148 47 P CA 1.235 64.329 63.100 -0.009 0.000 0.803 47 P CB 0.387 32.082 31.700 -0.008 0.000 0.782 48 E N 0.752 120.948 120.200 -0.006 0.000 2.273 48 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 48 E C 1.730 178.327 176.600 -0.005 0.000 1.002 48 E CA 1.499 57.896 56.400 -0.005 0.000 0.828 48 E CB -1.282 28.416 29.700 -0.004 0.000 0.747 48 E HN 0.300 nan 8.360 nan 0.000 0.491 49 A N 0.401 123.217 122.820 -0.007 0.000 2.465 49 A HA 0.199 4.519 4.320 -0.000 0.000 0.255 49 A C 1.663 179.242 177.584 -0.008 0.000 1.274 49 A CA -0.028 52.005 52.037 -0.007 0.000 0.920 49 A CB -0.187 18.809 19.000 -0.007 0.000 1.033 49 A HN 0.109 nan 8.150 nan 0.000 0.516 50 K N 0.393 120.788 120.400 -0.008 0.000 2.127 50 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 50 K C 1.920 178.515 176.600 -0.008 0.000 1.047 50 K CA 1.837 58.118 56.287 -0.009 0.000 0.927 50 K CB -0.446 32.049 32.500 -0.009 0.000 0.716 50 K HN 0.411 nan 8.250 nan 0.000 0.450 51 G N 1.077 109.873 108.800 -0.006 0.000 2.587 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 51 G C 1.078 175.975 174.900 -0.005 0.000 1.240 51 G CA 1.279 46.376 45.100 -0.005 0.000 0.794 51 G HN 0.341 nan 8.290 nan 0.000 0.580 52 D N 0.443 120.840 120.400 -0.004 0.000 2.149 52 D HA -0.071 4.569 4.640 -0.000 0.000 0.198 52 D C 2.563 178.860 176.300 -0.005 0.000 0.990 52 D CA 0.471 54.469 54.000 -0.004 0.000 0.839 52 D CB -0.188 40.611 40.800 -0.003 0.000 0.948 52 D HN 0.381 nan 8.370 nan 0.000 0.460 53 I N 0.549 121.115 120.570 -0.008 0.000 2.127 53 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 53 I C 2.426 178.536 176.117 -0.011 0.000 1.075 53 I CA 0.960 62.253 61.300 -0.012 0.000 1.334 53 I CB -0.126 37.864 38.000 -0.016 0.000 1.040 53 I HN -0.044 nan 8.210 nan 0.000 0.405 54 I N 0.204 120.768 120.570 -0.010 0.000 2.353 54 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 54 I C 2.751 178.864 176.117 -0.006 0.000 1.119 54 I CA 1.533 62.827 61.300 -0.010 0.000 1.417 54 I CB -0.282 37.713 38.000 -0.009 0.000 1.078 54 I HN 0.326 nan 8.210 nan 0.000 0.421 55 S N -0.203 115.494 115.700 -0.005 0.000 2.368 55 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 55 S C 1.986 176.585 174.600 -0.001 0.000 1.029 55 S CA 1.726 59.925 58.200 -0.002 0.000 0.988 55 S CB -0.900 62.299 63.200 -0.002 0.000 0.838 55 S HN 0.359 nan 8.310 nan 0.000 0.462 56 T N 2.380 116.933 114.554 -0.001 0.000 2.777 56 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 56 T C 1.750 176.452 174.700 0.003 0.000 1.040 56 T CA 1.478 63.579 62.100 0.002 0.000 1.141 56 T CB -0.431 68.438 68.868 0.002 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 2.080 57 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 57 M C 2.189 178.490 176.300 0.001 0.000 1.068 57 M CA 1.677 56.976 55.300 -0.002 0.000 1.109 57 M CB -0.341 32.253 32.600 -0.010 0.000 1.342 57 M HN 0.089 nan 8.290 nan 0.000 0.405 58 V N 0.822 120.735 119.914 -0.001 0.000 2.343 58 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 58 V C 2.429 178.523 176.094 0.000 0.000 1.051 58 V CA 1.673 63.972 62.300 -0.001 0.000 1.036 58 V CB -0.713 31.109 31.823 -0.003 0.000 0.654 58 V HN 0.570 nan 8.190 nan 0.000 0.451 59 L N 0.253 121.477 121.223 0.002 0.000 2.012 59 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 59 L C 2.401 179.274 176.870 0.005 0.000 1.073 59 L CA 2.278 57.120 54.840 0.003 0.000 0.748 59 L CB -0.939 41.123 42.059 0.005 0.000 0.891 59 L HN 0.455 nan 8.230 nan 0.000 0.431 60 G N -1.427 107.378 108.800 0.009 0.000 2.408 60 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 60 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 60 G C 1.404 176.311 174.900 0.012 0.000 1.150 60 G CA 0.314 45.422 45.100 0.014 0.000 0.776 60 G HN 0.448 nan 8.290 nan 0.000 0.542 61 Q N 0.087 119.893 119.800 0.010 0.000 2.124 61 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 61 Q C 3.035 179.030 176.000 -0.008 0.000 0.977 61 Q CA 1.100 56.906 55.803 0.005 0.000 0.850 61 Q CB -0.240 28.501 28.738 0.005 0.000 0.901 61 Q HN 0.472 nan 8.270 nan 0.000 0.429 62 A N 0.361 123.175 122.820 -0.009 0.000 1.883 62 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 62 A C 2.316 179.884 177.584 -0.026 0.000 1.186 62 A CA 1.590 53.617 52.037 -0.016 0.000 0.624 62 A CB -0.824 18.170 19.000 -0.009 0.000 0.822 62 A HN 0.227 nan 8.150 nan 0.000 0.444 63 V N -0.167 119.737 119.914 -0.017 0.000 2.343 63 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 63 V C 2.980 179.050 176.094 -0.041 0.000 1.051 63 V CA 1.946 64.234 62.300 -0.021 0.000 1.036 63 V CB -1.250 30.570 31.823 -0.004 0.000 0.654 63 V HN 0.618 nan 8.190 nan 0.000 0.451 64 A N -0.293 122.509 122.820 -0.031 0.000 2.121 64 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 64 A C 2.136 179.680 177.584 -0.067 0.000 1.154 64 A CA 1.730 53.744 52.037 -0.038 0.000 0.679 64 A CB -0.421 18.571 19.000 -0.014 0.000 0.795 64 A HN 0.580 nan 8.150 nan 0.000 0.458 65 E N 0.584 120.739 120.200 -0.076 0.000 2.285 65 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 65 E C 2.092 178.583 176.600 -0.181 0.000 0.997 65 E CA 1.214 57.556 56.400 -0.096 0.000 0.845 65 E CB -0.280 29.379 29.700 -0.069 0.000 0.782 65 E HN 0.673 nan 8.360 nan 0.000 0.491 66 S N -0.686 114.867 115.700 -0.245 0.000 2.374 66 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 66 S C 2.158 176.195 174.600 -0.938 0.000 1.037 66 S CA 1.845 59.750 58.200 -0.492 0.000 1.024 66 S CB -1.322 61.621 63.200 -0.427 0.000 0.861 66 S HN 0.443 nan 8.310 nan 0.000 0.456 67 T N -1.512 112.659 114.554 -0.637 0.000 2.995 67 T HA 0.210 4.560 4.350 -0.000 0.000 0.269 67 T C 1.954 176.519 174.700 -0.225 0.000 1.091 67 T CA 0.901 62.710 62.100 -0.485 0.000 1.128 67 T CB -0.979 67.805 68.868 -0.141 0.000 0.891 67 T HN 0.486 nan 8.240 nan 0.000 0.492 68 G N 1.848 110.538 108.800 -0.184 0.000 2.408 68 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 68 G C 1.446 176.305 174.900 -0.068 0.000 1.150 68 G CA 0.534 45.582 45.100 -0.087 0.000 0.776 68 G HN 0.437 nan 8.290 nan 0.000 0.542 69 I N 0.362 120.856 120.570 -0.127 0.000 2.252 69 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 69 I C 2.535 178.698 176.117 0.077 0.000 1.102 69 I CA 0.588 61.861 61.300 -0.045 0.000 1.385 69 I CB -1.272 36.689 38.000 -0.065 0.000 1.064 69 I HN 0.143 nan 8.210 nan 0.000 0.414 70 Y N 1.333 121.639 120.300 0.011 0.000 2.128 70 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 70 Y C 3.015 178.923 175.900 0.013 0.000 1.154 70 Y CA 0.854 58.960 58.100 0.010 0.000 1.149 70 Y CB -1.559 36.906 38.460 0.009 0.000 0.976 70 Y HN 0.106 nan 8.280 nan 0.000 0.505 71 S N 0.131 115.935 115.700 0.173 0.000 2.359 71 S HA -0.180 4.289 4.470 -0.000 0.000 0.224 71 S C 2.137 176.785 174.600 0.080 0.000 1.035 71 S CA 1.346 59.608 58.200 0.103 0.000 1.018 71 S CB -0.796 62.443 63.200 0.066 0.000 0.876 71 S HN 0.371 nan 8.310 nan 0.000 0.448 72 L N 1.811 123.075 121.223 0.069 0.000 2.042 72 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 72 L C 2.134 179.048 176.870 0.072 0.000 1.076 72 L CA 1.587 56.463 54.840 0.061 0.000 0.749 72 L CB -0.663 41.424 42.059 0.047 0.000 0.893 72 L HN 0.134 nan 8.230 nan 0.000 0.432 73 V N -0.380 119.586 119.914 0.086 0.000 2.358 73 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 73 V C 2.511 178.642 176.094 0.062 0.000 1.047 73 V CA 1.552 63.898 62.300 0.078 0.000 1.035 73 V CB -0.524 31.352 31.823 0.090 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.660 121.267 120.570 0.062 0.000 2.226 74 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 74 I C 2.709 178.850 176.117 0.040 0.000 1.100 74 I CA 2.005 63.329 61.300 0.041 0.000 1.374 74 I CB -1.623 36.405 38.000 0.047 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.764 123.613 122.820 0.049 0.000 1.902 75 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 75 A C 2.389 180.000 177.584 0.045 0.000 1.181 75 A CA 1.352 53.413 52.037 0.041 0.000 0.623 75 A CB -0.833 18.192 19.000 0.042 0.000 0.818 75 A HN 0.415 nan 8.150 nan 0.000 0.443 76 L N -0.796 120.475 121.223 0.081 0.000 2.217 76 L HA -0.092 4.247 4.340 -0.000 0.000 0.211 76 L C 2.380 179.334 176.870 0.140 0.000 1.107 76 L CA 0.649 55.583 54.840 0.156 0.000 0.783 76 L CB -0.388 41.778 42.059 0.178 0.000 0.919 76 L HN 0.383 nan 8.230 nan 0.000 0.442 77 I N -0.262 120.348 120.570 0.068 0.000 2.163 77 I HA -0.318 3.852 4.170 -0.000 0.000 0.240 77 I C 2.381 178.495 176.117 -0.006 0.000 1.081 77 I CA 1.390 62.706 61.300 0.026 0.000 1.353 77 I CB -0.194 37.797 38.000 -0.016 0.000 1.054 77 I HN 0.175 nan 8.210 nan 0.000 0.407 78 L N 0.147 121.361 121.223 -0.015 0.000 2.079 78 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 78 L C 2.408 179.254 176.870 -0.039 0.000 1.081 78 L CA 1.371 56.201 54.840 -0.017 0.000 0.752 78 L CB -0.471 41.602 42.059 0.024 0.000 0.896 78 L HN 0.300 nan 8.230 nan 0.000 0.433 79 L N -2.528 118.642 121.223 -0.089 0.000 2.162 79 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 79 L C 1.795 178.469 176.870 -0.327 0.000 1.086 79 L CA 1.231 55.911 54.840 -0.267 0.000 0.778 79 L CB -0.290 41.484 42.059 -0.474 0.000 0.928 79 L HN 0.233 nan 8.230 nan 0.000 0.446 80 Y N -1.143 119.157 120.300 0.001 0.000 2.423 80 Y HA 0.402 4.952 4.550 0.000 0.000 0.257 80 Y C 1.121 177.015 175.900 -0.011 0.000 1.087 80 Y CA -0.071 58.028 58.100 -0.002 0.000 1.258 80 Y CB 0.820 39.280 38.460 -0.001 0.000 1.237 80 Y HN -0.007 nan 8.280 nan 0.000 0.517 81 A N 0.674 123.562 122.820 0.114 0.000 3.176 81 A HA 0.167 4.487 4.320 -0.000 0.000 0.265 81 A C -0.770 176.803 177.584 -0.017 0.000 0.936 81 A CA -0.525 51.539 52.037 0.045 0.000 1.033 81 A CB -0.393 18.626 19.000 0.031 0.000 1.158 81 A HN 0.191 nan 8.150 nan 0.000 0.485 82 N N 2.110 120.798 118.700 -0.020 0.000 2.452 82 N HA 0.086 4.826 4.740 -0.000 0.000 0.266 82 N C -1.533 173.904 175.510 -0.120 0.000 1.209 82 N CA -0.686 52.324 53.050 -0.068 0.000 0.929 82 N CB 1.313 39.797 38.487 -0.005 0.000 1.063 82 N HN 0.245 nan 8.380 nan 0.000 0.472 83 P HA 0.034 nan 4.420 nan 0.000 0.240 83 P C 0.773 177.930 177.300 -0.237 0.000 1.190 83 P CA 0.693 63.611 63.100 -0.303 0.000 0.781 83 P CB 0.081 31.517 31.700 -0.440 0.000 0.931 84 F N 0.452 120.404 119.950 0.004 0.000 2.317 84 F HA -0.072 4.455 4.527 0.000 0.000 0.293 84 F C 2.492 178.293 175.800 0.003 0.000 1.085 84 F CA 0.463 58.464 58.000 0.001 0.000 1.390 84 F CB -0.850 38.149 39.000 -0.000 0.000 1.077 84 F HN -0.289 nan 8.300 nan 0.000 0.517 85 V N -1.253 118.767 119.914 0.176 0.000 2.469 85 V HA -0.157 3.963 4.120 -0.000 0.000 0.251 85 V C 2.111 178.248 176.094 0.073 0.000 1.064 85 V CA 2.132 64.495 62.300 0.106 0.000 1.066 85 V CB -1.755 30.112 31.823 0.074 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N -0.038 108.797 108.800 0.058 0.000 2.511 86 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 86 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 86 G C 1.443 176.370 174.900 0.044 0.000 1.133 86 G CA 0.544 45.668 45.100 0.039 0.000 0.792 86 G HN 0.543 nan 8.290 nan 0.000 0.539 87 L N 0.231 121.495 121.223 0.068 0.000 2.552 87 L HA 0.247 4.587 4.340 -0.000 0.000 0.227 87 L C 0.689 177.590 176.870 0.051 0.000 1.146 87 L CA -0.105 54.775 54.840 0.066 0.000 0.858 87 L CB -0.197 41.927 42.059 0.108 0.000 0.969 87 L HN 0.100 nan 8.230 nan 0.000 0.451 88 L N 0.516 121.769 121.223 0.051 0.000 2.319 88 L HA 0.401 4.741 4.340 -0.000 0.000 0.280 88 L C 1.044 177.928 176.870 0.023 0.000 1.099 88 L CA 0.012 54.871 54.840 0.032 0.000 0.828 88 L CB 0.539 42.619 42.059 0.035 0.000 1.150 88 L HN 0.236 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.807 108.800 0.012 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 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925