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_M 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.065 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.198 0.000 1.302 2 D N 2.356 122.803 120.400 0.078 0.000 2.383 2 D HA 0.256 4.896 4.640 -0.000 0.000 0.248 2 D C 0.504 176.857 176.300 0.088 0.000 1.170 2 D CA -0.469 53.580 54.000 0.083 0.000 0.977 2 D CB 0.784 41.641 40.800 0.094 0.000 1.120 2 D HN 0.705 nan 8.370 nan 0.000 0.481 3 M N 0.496 120.136 119.600 0.068 0.000 2.288 3 M HA 0.073 4.553 4.480 -0.000 0.000 0.266 3 M C 1.485 177.834 176.300 0.081 0.000 1.072 3 M CA 0.875 56.209 55.300 0.057 0.000 1.132 3 M CB -0.635 31.989 32.600 0.040 0.000 1.386 3 M HN 0.507 nan 8.290 nan 0.000 0.432 4 L N -0.456 120.823 121.223 0.093 0.000 2.093 4 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 4 L C 2.138 179.105 176.870 0.161 0.000 1.085 4 L CA 1.864 56.760 54.840 0.094 0.000 0.755 4 L CB -1.066 41.028 42.059 0.060 0.000 0.904 4 L HN 0.465 nan 8.230 nan 0.000 0.435 5 F N -0.412 119.537 119.950 -0.000 0.000 2.134 5 F HA -0.248 4.278 4.527 -0.000 0.000 0.299 5 F C 2.300 178.097 175.800 -0.005 0.000 1.097 5 F CA 0.876 58.874 58.000 -0.003 0.000 1.264 5 F CB 0.024 39.021 39.000 -0.005 0.000 1.001 5 F HN 0.234 nan 8.300 nan 0.000 0.479 6 A N 0.611 123.523 122.820 0.152 0.000 1.858 6 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 6 A C 2.120 179.741 177.584 0.062 0.000 1.190 6 A CA 1.920 53.972 52.037 0.024 0.000 0.617 6 A CB -0.721 18.276 19.000 -0.005 0.000 0.827 6 A HN 0.384 nan 8.150 nan 0.000 0.443 7 K N -0.981 119.467 120.400 0.080 0.000 2.057 7 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 7 K C 2.171 178.819 176.600 0.080 0.000 1.049 7 K CA 1.752 58.082 56.287 0.073 0.000 0.931 7 K CB -0.527 32.011 32.500 0.064 0.000 0.714 7 K HN 0.491 nan 8.250 nan 0.000 0.440 8 T N 1.194 115.811 114.554 0.107 0.000 2.665 8 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 8 T C 1.961 176.721 174.700 0.100 0.000 1.035 8 T CA 1.776 63.934 62.100 0.097 0.000 1.151 8 T CB -0.327 68.599 68.868 0.096 0.000 0.862 8 T HN 0.233 nan 8.240 nan 0.000 0.438 9 V N 0.534 120.532 119.914 0.139 0.000 2.548 9 V HA -0.024 4.096 4.120 -0.000 0.000 0.249 9 V C 2.280 178.390 176.094 0.026 0.000 1.055 9 V CA 1.213 63.568 62.300 0.092 0.000 1.065 9 V CB -0.638 31.250 31.823 0.108 0.000 0.681 9 V HN 0.336 nan 8.190 nan 0.000 0.462 10 V N 0.315 120.239 119.914 0.017 0.000 2.358 10 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 10 V C 2.561 178.682 176.094 0.046 0.000 1.047 10 V CA 2.434 64.729 62.300 -0.008 0.000 1.035 10 V CB -0.373 31.457 31.823 0.012 0.000 0.658 10 V HN 0.542 nan 8.190 nan 0.000 0.452 11 L N -0.212 121.047 121.223 0.061 0.000 2.109 11 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 11 L C 2.726 179.619 176.870 0.038 0.000 1.086 11 L CA 1.364 56.238 54.840 0.058 0.000 0.760 11 L CB -0.830 41.255 42.059 0.043 0.000 0.910 11 L HN 0.349 nan 8.230 nan 0.000 0.437 12 A N 0.354 123.192 122.820 0.031 0.000 1.908 12 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 12 A C 2.532 180.127 177.584 0.017 0.000 1.181 12 A CA 1.886 53.936 52.037 0.022 0.000 0.627 12 A CB -0.686 18.329 19.000 0.025 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.810 122.017 122.820 0.012 0.000 1.930 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 13 A C 2.422 180.022 177.584 0.028 0.000 1.175 13 A CA 1.933 53.970 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 0.444 nan 8.150 nan 0.000 0.443 14 S N -0.093 115.644 115.700 0.061 0.000 2.368 14 S HA -0.071 4.399 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 1.204 59.465 58.200 0.101 0.000 0.999 14 S CB -0.459 62.825 63.200 0.139 0.000 0.844 14 S HN 0.798 nan 8.310 nan 0.000 0.459 15 A N 1.129 123.964 122.820 0.025 0.000 1.883 15 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 15 A C 2.347 179.938 177.584 0.012 0.000 1.186 15 A CA 1.692 53.733 52.037 0.007 0.000 0.624 15 A CB -0.971 18.028 19.000 -0.001 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.444 16 V N -0.078 119.846 119.914 0.016 0.000 2.343 16 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 16 V C 2.815 178.922 176.094 0.022 0.000 1.051 16 V CA 1.959 64.268 62.300 0.015 0.000 1.036 16 V CB -1.484 30.346 31.823 0.011 0.000 0.654 16 V HN 0.623 nan 8.190 nan 0.000 0.451 17 G N -0.453 108.367 108.800 0.032 0.000 2.418 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 17 G C 1.768 176.694 174.900 0.042 0.000 1.158 17 G CA 1.079 46.205 45.100 0.044 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.932 123.774 122.820 0.038 0.000 1.877 18 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 18 A C 2.740 180.339 177.584 0.026 0.000 1.186 18 A CA 2.120 54.175 52.037 0.030 0.000 0.620 18 A CB -1.166 17.843 19.000 0.015 0.000 0.822 18 A HN 0.536 nan 8.150 nan 0.000 0.443 19 G N -1.157 107.654 108.800 0.019 0.000 2.422 19 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 19 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 19 G C 1.557 176.469 174.900 0.020 0.000 1.146 19 G CA 1.688 46.798 45.100 0.017 0.000 0.769 19 G HN 0.441 nan 8.290 nan 0.000 0.547 20 T N 1.687 116.254 114.554 0.022 0.000 2.746 20 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 20 T C 2.823 177.539 174.700 0.027 0.000 1.039 20 T CA 1.422 63.535 62.100 0.022 0.000 1.142 20 T CB -0.386 68.495 68.868 0.022 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.946 124.786 122.820 0.033 0.000 1.940 21 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 21 A C 2.197 179.803 177.584 0.037 0.000 1.176 21 A CA 1.338 53.399 52.037 0.040 0.000 0.631 21 A CB -0.587 18.441 19.000 0.047 0.000 0.814 21 A HN 0.334 nan 8.150 nan 0.000 0.446 22 M N -0.492 119.126 119.600 0.031 0.000 2.549 22 M HA 0.046 4.526 4.480 -0.000 0.000 0.260 22 M C 1.782 178.094 176.300 0.020 0.000 1.076 22 M CA 0.687 56.002 55.300 0.026 0.000 1.090 22 M CB -1.110 31.504 32.600 0.024 0.000 1.418 22 M HN 0.440 nan 8.290 nan 0.000 0.486 23 I N 0.351 120.933 120.570 0.020 0.000 2.423 23 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 23 I C 2.467 178.592 176.117 0.015 0.000 1.151 23 I CA 0.905 62.214 61.300 0.016 0.000 1.421 23 I CB -0.530 37.480 38.000 0.016 0.000 1.079 23 I HN 0.226 nan 8.210 nan 0.000 0.431 24 A N 1.059 123.890 122.820 0.019 0.000 2.032 24 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 24 A C 2.384 179.971 177.584 0.005 0.000 1.165 24 A CA 1.794 53.840 52.037 0.016 0.000 0.645 24 A CB -1.339 17.677 19.000 0.027 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.147 108.656 108.800 0.005 0.000 2.527 25 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 25 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 25 G C 1.346 176.245 174.900 -0.001 0.000 1.117 25 G CA 0.940 46.039 45.100 -0.001 0.000 0.759 25 G HN 0.554 nan 8.290 nan 0.000 0.556 26 I N 1.115 121.686 120.570 0.002 0.000 2.208 26 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 26 I C 3.039 179.155 176.117 -0.001 0.000 1.097 26 I CA 1.047 62.348 61.300 0.002 0.000 1.363 26 I CB -0.392 37.609 38.000 0.003 0.000 1.051 26 I HN 0.233 nan 8.210 nan 0.000 0.413 27 G N 1.523 110.320 108.800 -0.005 0.000 2.453 27 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 27 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 27 G C -0.515 174.378 174.900 -0.011 0.000 1.201 27 G CA 0.736 45.830 45.100 -0.010 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.545 28 P HA -0.067 nan 4.420 nan 0.000 0.216 28 P C 2.107 179.406 177.300 -0.002 0.000 1.150 28 P CA 1.763 64.853 63.100 -0.016 0.000 0.843 28 P CB -0.439 31.244 31.700 -0.030 0.000 0.787 29 G N -0.473 108.327 108.800 0.001 0.000 2.418 29 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 29 G C 1.601 176.512 174.900 0.019 0.000 1.158 29 G CA 0.803 45.908 45.100 0.009 0.000 0.771 29 G HN 0.160 nan 8.290 nan 0.000 0.545 30 V N 1.408 121.332 119.914 0.017 0.000 2.270 30 V HA -0.031 4.089 4.120 -0.000 0.000 0.245 30 V C 3.139 179.260 176.094 0.046 0.000 1.043 30 V CA 2.109 64.425 62.300 0.026 0.000 1.014 30 V CB -1.139 30.689 31.823 0.009 0.000 0.645 30 V HN 0.426 nan 8.190 nan 0.000 0.447 31 G N -1.178 107.639 108.800 0.028 0.000 2.402 31 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 31 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 31 G C 1.508 176.463 174.900 0.091 0.000 1.162 31 G CA 0.697 45.822 45.100 0.042 0.000 0.777 31 G HN 0.550 nan 8.290 nan 0.000 0.539 32 Q N 0.010 119.844 119.800 0.056 0.000 2.167 32 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 32 Q C 2.791 178.825 176.000 0.057 0.000 0.970 32 Q CA 0.907 56.739 55.803 0.050 0.000 0.855 32 Q CB -0.241 28.510 28.738 0.021 0.000 0.911 32 Q HN 0.462 nan 8.270 nan 0.000 0.438 33 G N 0.019 108.856 108.800 0.063 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 1.152 176.095 174.900 0.071 0.000 1.150 33 G CA 0.560 45.691 45.100 0.052 0.000 0.776 33 G HN 0.368 nan 8.290 nan 0.000 0.542 34 Y N 2.019 122.316 120.300 -0.005 0.000 2.097 34 Y HA -0.086 4.464 4.550 -0.000 0.000 0.282 34 Y C 2.952 178.850 175.900 -0.005 0.000 1.152 34 Y CA 1.875 59.973 58.100 -0.004 0.000 1.136 34 Y CB -0.434 38.024 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.611 123.503 122.820 0.119 0.000 1.948 35 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 35 A C 2.402 179.944 177.584 -0.070 0.000 1.177 35 A CA 2.149 54.194 52.037 0.014 0.000 0.636 35 A CB -1.581 17.463 19.000 0.073 0.000 0.815 35 A HN 0.676 nan 8.150 nan 0.000 0.449 36 A N -0.612 122.181 122.820 -0.044 0.000 1.933 36 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 36 A C 2.407 179.939 177.584 -0.086 0.000 1.175 36 A CA 1.887 53.894 52.037 -0.050 0.000 0.628 36 A CB -1.328 17.657 19.000 -0.025 0.000 0.814 36 A HN 0.729 nan 8.150 nan 0.000 0.444 37 G N -0.113 108.610 108.800 -0.129 0.000 2.418 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 37 G C 1.579 176.364 174.900 -0.192 0.000 1.158 37 G CA 1.028 46.036 45.100 -0.154 0.000 0.771 37 G HN 0.403 nan 8.290 nan 0.000 0.545 38 K N 1.118 121.341 120.400 -0.294 0.000 2.097 38 K HA 0.058 4.377 4.320 -0.000 0.000 0.206 38 K C 2.818 179.341 176.600 -0.128 0.000 1.049 38 K CA 1.157 57.300 56.287 -0.240 0.000 0.933 38 K CB -0.861 31.463 32.500 -0.293 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.172 123.930 122.820 -0.103 0.000 1.933 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 39 A C 2.551 180.104 177.584 -0.053 0.000 1.175 39 A CA 1.536 53.537 52.037 -0.061 0.000 0.628 39 A CB -0.664 18.309 19.000 -0.045 0.000 0.814 39 A HN 0.053 nan 8.150 nan 0.000 0.444 40 V N 0.026 119.905 119.914 -0.059 0.000 2.261 40 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 40 V C 2.557 178.624 176.094 -0.044 0.000 1.047 40 V CA 2.340 64.612 62.300 -0.047 0.000 1.015 40 V CB -0.673 31.122 31.823 -0.048 0.000 0.642 40 V HN 0.781 nan 8.190 nan 0.000 0.446 41 E N -0.180 119.987 120.200 -0.055 0.000 2.160 41 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 41 E C 2.222 178.800 176.600 -0.037 0.000 0.991 41 E CA 1.579 57.951 56.400 -0.046 0.000 0.810 41 E CB -0.009 29.657 29.700 -0.057 0.000 0.742 41 E HN 0.615 nan 8.360 nan 0.000 0.466 42 S N -0.061 115.615 115.700 -0.040 0.000 2.425 42 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 42 S C 2.091 176.677 174.600 -0.023 0.000 1.024 42 S CA 0.908 59.090 58.200 -0.030 0.000 0.951 42 S CB 0.157 63.338 63.200 -0.032 0.000 0.796 42 S HN 0.361 nan 8.310 nan 0.000 0.498 43 V N 0.900 120.800 119.914 -0.023 0.000 2.515 43 V HA -0.004 4.116 4.120 -0.000 0.000 0.250 43 V C 2.377 178.461 176.094 -0.016 0.000 1.058 43 V CA 1.304 63.593 62.300 -0.018 0.000 1.064 43 V CB -1.562 30.250 31.823 -0.017 0.000 0.675 43 V HN 0.407 nan 8.190 nan 0.000 0.461 44 A N 0.860 123.669 122.820 -0.018 0.000 1.898 44 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 44 A C 2.478 180.054 177.584 -0.013 0.000 1.181 44 A CA 1.846 53.873 52.037 -0.016 0.000 0.620 44 A CB -0.447 18.542 19.000 -0.017 0.000 0.819 44 A HN 0.550 nan 8.150 nan 0.000 0.442 45 R N -0.969 119.522 120.500 -0.014 0.000 2.127 45 R HA 0.048 4.387 4.340 -0.000 0.000 0.217 45 R C 0.085 176.379 176.300 -0.010 0.000 1.074 45 R CA 0.914 57.007 56.100 -0.012 0.000 0.991 45 R CB 0.109 30.401 30.300 -0.013 0.000 0.895 45 R HN 0.499 nan 8.270 nan 0.000 0.450 46 Q N 0.125 119.918 119.800 -0.011 0.000 2.719 46 Q HA 0.193 4.533 4.340 -0.000 0.000 0.376 46 Q C -2.240 173.755 176.000 -0.009 0.000 0.856 46 Q CA -1.450 54.347 55.803 -0.009 0.000 1.038 46 Q CB 1.386 30.118 28.738 -0.009 0.000 1.418 46 Q HN 0.123 nan 8.270 nan 0.000 0.395 47 P HA -0.238 nan 4.420 nan 0.000 0.217 47 P C 0.638 177.934 177.300 -0.007 0.000 1.148 47 P CA 1.601 64.696 63.100 -0.008 0.000 0.828 47 P CB 0.365 32.061 31.700 -0.007 0.000 0.783 48 E N 1.136 121.333 120.200 -0.006 0.000 2.160 48 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 48 E C 1.928 178.525 176.600 -0.005 0.000 0.991 48 E CA 1.521 57.919 56.400 -0.005 0.000 0.810 48 E CB -1.439 28.258 29.700 -0.004 0.000 0.742 48 E HN 0.255 nan 8.360 nan 0.000 0.466 49 A N 0.816 123.632 122.820 -0.006 0.000 2.370 49 A HA 0.102 4.422 4.320 -0.000 0.000 0.238 49 A C 1.746 179.326 177.584 -0.007 0.000 1.289 49 A CA 0.183 52.216 52.037 -0.006 0.000 0.885 49 A CB -0.462 18.534 19.000 -0.006 0.000 0.961 49 A HN 0.150 nan 8.150 nan 0.000 0.499 50 K N 0.194 120.589 120.400 -0.007 0.000 2.113 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 50 K C 1.924 178.519 176.600 -0.007 0.000 1.047 50 K CA 1.694 57.977 56.287 -0.008 0.000 0.928 50 K CB -0.408 32.087 32.500 -0.008 0.000 0.716 50 K HN 0.423 nan 8.250 nan 0.000 0.446 51 G N 1.027 109.824 108.800 -0.005 0.000 2.453 51 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 51 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 51 G C 1.059 175.957 174.900 -0.004 0.000 1.201 51 G CA 1.043 46.140 45.100 -0.004 0.000 0.784 51 G HN 0.316 nan 8.290 nan 0.000 0.545 52 D N 0.602 121.000 120.400 -0.003 0.000 2.133 52 D HA -0.112 4.528 4.640 -0.000 0.000 0.195 52 D C 2.506 178.804 176.300 -0.004 0.000 0.997 52 D CA 0.628 54.626 54.000 -0.003 0.000 0.840 52 D CB -0.187 40.612 40.800 -0.002 0.000 0.947 52 D HN 0.375 nan 8.370 nan 0.000 0.452 53 I N 0.409 120.975 120.570 -0.007 0.000 2.142 53 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 53 I C 2.456 178.567 176.117 -0.009 0.000 1.078 53 I CA 0.867 62.161 61.300 -0.010 0.000 1.343 53 I CB -0.106 37.886 38.000 -0.014 0.000 1.046 53 I HN -0.047 nan 8.210 nan 0.000 0.405 54 I N 0.199 120.764 120.570 -0.009 0.000 2.353 54 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 54 I C 2.764 178.878 176.117 -0.005 0.000 1.119 54 I CA 1.541 62.836 61.300 -0.008 0.000 1.417 54 I CB -0.261 37.734 38.000 -0.008 0.000 1.078 54 I HN 0.322 nan 8.210 nan 0.000 0.421 55 S N -0.259 115.439 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 55 S C 1.992 176.592 174.600 -0.000 0.000 1.026 55 S CA 1.753 59.952 58.200 -0.002 0.000 0.981 55 S CB -0.782 62.417 63.200 -0.001 0.000 0.818 55 S HN 0.351 nan 8.310 nan 0.000 0.472 56 T N 2.332 116.886 114.554 0.000 0.000 2.777 56 T HA 0.022 4.372 4.350 -0.000 0.000 0.266 56 T C 1.742 176.444 174.700 0.004 0.000 1.040 56 T CA 1.491 63.593 62.100 0.003 0.000 1.141 56 T CB -0.422 68.448 68.868 0.003 0.000 0.868 56 T HN 0.467 nan 8.240 nan 0.000 0.444 57 M N 0.966 120.566 119.600 0.000 0.000 2.080 57 M HA -0.123 4.357 4.480 -0.000 0.000 0.260 57 M C 2.172 178.474 176.300 0.003 0.000 1.068 57 M CA 1.677 56.977 55.300 0.001 0.000 1.109 57 M CB -0.327 32.269 32.600 -0.007 0.000 1.342 57 M HN 0.087 nan 8.290 nan 0.000 0.405 58 V N 0.836 120.750 119.914 -0.000 0.000 2.358 58 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 58 V C 2.433 178.528 176.094 0.000 0.000 1.047 58 V CA 1.685 63.985 62.300 -0.001 0.000 1.035 58 V CB -0.738 31.083 31.823 -0.002 0.000 0.658 58 V HN 0.575 nan 8.190 nan 0.000 0.452 59 L N 0.302 121.526 121.223 0.002 0.000 2.017 59 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 59 L C 2.393 179.266 176.870 0.004 0.000 1.073 59 L CA 2.302 57.143 54.840 0.003 0.000 0.745 59 L CB -0.946 41.116 42.059 0.004 0.000 0.894 59 L HN 0.451 nan 8.230 nan 0.000 0.432 60 G N -1.403 107.401 108.800 0.008 0.000 2.408 60 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 60 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 60 G C 1.402 176.308 174.900 0.010 0.000 1.150 60 G CA 0.309 45.417 45.100 0.013 0.000 0.776 60 G HN 0.453 nan 8.290 nan 0.000 0.542 61 Q N 0.113 119.918 119.800 0.009 0.000 2.084 61 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 61 Q C 3.040 179.035 176.000 -0.009 0.000 0.978 61 Q CA 1.157 56.963 55.803 0.004 0.000 0.844 61 Q CB -0.253 28.488 28.738 0.004 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.366 123.181 122.820 -0.010 0.000 1.883 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 62 A C 2.324 179.891 177.584 -0.028 0.000 1.186 62 A CA 1.550 53.577 52.037 -0.018 0.000 0.624 62 A CB -0.813 18.180 19.000 -0.011 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.162 119.740 119.914 -0.019 0.000 2.332 63 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 63 V C 2.994 179.062 176.094 -0.043 0.000 1.055 63 V CA 1.968 64.254 62.300 -0.024 0.000 1.038 63 V CB -1.229 30.590 31.823 -0.007 0.000 0.651 63 V HN 0.620 nan 8.190 nan 0.000 0.450 64 A N -0.317 122.484 122.820 -0.033 0.000 2.125 64 A HA -0.217 4.102 4.320 -0.000 0.000 0.219 64 A C 2.136 179.679 177.584 -0.068 0.000 1.156 64 A CA 1.778 53.791 52.037 -0.040 0.000 0.671 64 A CB -0.427 18.563 19.000 -0.016 0.000 0.794 64 A HN 0.593 nan 8.150 nan 0.000 0.459 65 E N 0.544 120.699 120.200 -0.076 0.000 2.285 65 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 65 E C 2.075 178.568 176.600 -0.179 0.000 0.997 65 E CA 1.205 57.548 56.400 -0.095 0.000 0.845 65 E CB -0.276 29.384 29.700 -0.067 0.000 0.782 65 E HN 0.668 nan 8.360 nan 0.000 0.491 66 S N -0.648 114.904 115.700 -0.245 0.000 2.387 66 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 66 S C 2.166 176.213 174.600 -0.922 0.000 1.035 66 S CA 1.864 59.769 58.200 -0.492 0.000 1.014 66 S CB -1.321 61.617 63.200 -0.437 0.000 0.836 66 S HN 0.449 nan 8.310 nan 0.000 0.466 67 T N -1.567 112.613 114.554 -0.623 0.000 2.995 67 T HA 0.204 4.554 4.350 -0.000 0.000 0.269 67 T C 1.960 176.536 174.700 -0.207 0.000 1.091 67 T CA 0.941 62.766 62.100 -0.458 0.000 1.128 67 T CB -1.008 67.789 68.868 -0.119 0.000 0.891 67 T HN 0.485 nan 8.240 nan 0.000 0.492 68 G N 1.853 110.549 108.800 -0.172 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 1.456 176.320 174.900 -0.060 0.000 1.150 68 G CA 0.566 45.619 45.100 -0.079 0.000 0.776 68 G HN 0.445 nan 8.290 nan 0.000 0.542 69 I N 0.324 120.824 120.570 -0.117 0.000 2.252 69 I HA -0.076 4.094 4.170 -0.000 0.000 0.245 69 I C 2.528 178.695 176.117 0.082 0.000 1.102 69 I CA 0.607 61.884 61.300 -0.039 0.000 1.385 69 I CB -1.250 36.712 38.000 -0.064 0.000 1.064 69 I HN 0.139 nan 8.210 nan 0.000 0.414 70 Y N 1.402 121.709 120.300 0.011 0.000 2.128 70 Y HA -0.167 4.382 4.550 -0.000 0.000 0.284 70 Y C 3.018 178.926 175.900 0.013 0.000 1.154 70 Y CA 0.863 58.969 58.100 0.010 0.000 1.149 70 Y CB -1.544 36.922 38.460 0.009 0.000 0.976 70 Y HN 0.110 nan 8.280 nan 0.000 0.505 71 S N 0.131 115.937 115.700 0.177 0.000 2.359 71 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 71 S C 2.131 176.780 174.600 0.081 0.000 1.035 71 S CA 1.356 59.619 58.200 0.105 0.000 1.018 71 S CB -0.802 62.439 63.200 0.068 0.000 0.876 71 S HN 0.359 nan 8.310 nan 0.000 0.448 72 L N 1.835 123.101 121.223 0.071 0.000 2.042 72 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 72 L C 2.147 179.060 176.870 0.072 0.000 1.076 72 L CA 1.572 56.449 54.840 0.061 0.000 0.749 72 L CB -0.682 41.405 42.059 0.047 0.000 0.893 72 L HN 0.135 nan 8.230 nan 0.000 0.432 73 V N -0.415 119.550 119.914 0.086 0.000 2.358 73 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 73 V C 2.510 178.640 176.094 0.060 0.000 1.047 73 V CA 1.530 63.875 62.300 0.076 0.000 1.035 73 V CB -0.517 31.358 31.823 0.087 0.000 0.658 73 V HN 0.360 nan 8.190 nan 0.000 0.452 74 I N 0.658 121.264 120.570 0.060 0.000 2.226 74 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 74 I C 2.709 178.849 176.117 0.039 0.000 1.100 74 I CA 2.014 63.339 61.300 0.041 0.000 1.374 74 I CB -1.611 36.417 38.000 0.047 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.722 123.571 122.820 0.049 0.000 1.902 75 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 75 A C 2.387 179.997 177.584 0.044 0.000 1.181 75 A CA 1.328 53.389 52.037 0.041 0.000 0.623 75 A CB -0.812 18.213 19.000 0.042 0.000 0.818 75 A HN 0.416 nan 8.150 nan 0.000 0.443 76 L N -0.824 120.447 121.223 0.080 0.000 2.217 76 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 76 L C 2.383 179.331 176.870 0.130 0.000 1.107 76 L CA 0.646 55.576 54.840 0.149 0.000 0.783 76 L CB -0.391 41.769 42.059 0.167 0.000 0.919 76 L HN 0.384 nan 8.230 nan 0.000 0.442 77 I N -0.229 120.379 120.570 0.062 0.000 2.163 77 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 77 I C 2.398 178.506 176.117 -0.015 0.000 1.081 77 I CA 1.379 62.691 61.300 0.019 0.000 1.353 77 I CB -0.185 37.803 38.000 -0.020 0.000 1.054 77 I HN 0.177 nan 8.210 nan 0.000 0.407 78 L N 0.156 121.366 121.223 -0.022 0.000 2.079 78 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 78 L C 2.419 179.259 176.870 -0.050 0.000 1.081 78 L CA 1.392 56.218 54.840 -0.023 0.000 0.752 78 L CB -0.482 41.590 42.059 0.020 0.000 0.896 78 L HN 0.311 nan 8.230 nan 0.000 0.433 79 L N -2.484 118.677 121.223 -0.102 0.000 2.162 79 L HA -0.127 4.212 4.340 -0.000 0.000 0.205 79 L C 1.814 178.453 176.870 -0.384 0.000 1.086 79 L CA 1.244 55.911 54.840 -0.289 0.000 0.778 79 L CB -0.296 41.477 42.059 -0.477 0.000 0.928 79 L HN 0.235 nan 8.230 nan 0.000 0.446 80 Y N -1.115 119.185 120.300 -0.001 0.000 2.430 80 Y HA 0.399 4.949 4.550 -0.000 0.000 0.254 80 Y C 1.118 177.010 175.900 -0.013 0.000 1.088 80 Y CA -0.024 58.074 58.100 -0.004 0.000 1.267 80 Y CB 0.785 39.244 38.460 -0.002 0.000 1.204 80 Y HN -0.008 nan 8.280 nan 0.000 0.515 81 A N 0.628 123.509 122.820 0.101 0.000 3.308 81 A HA 0.170 4.490 4.320 -0.000 0.000 0.275 81 A C -0.743 176.825 177.584 -0.028 0.000 0.950 81 A CA -0.531 51.529 52.037 0.038 0.000 0.987 81 A CB -0.399 18.620 19.000 0.031 0.000 1.146 81 A HN 0.189 nan 8.150 nan 0.000 0.488 82 N N 2.161 120.842 118.700 -0.032 0.000 2.434 82 N HA 0.077 4.816 4.740 -0.000 0.000 0.268 82 N C -1.499 173.928 175.510 -0.137 0.000 1.256 82 N CA -0.621 52.380 53.050 -0.083 0.000 0.914 82 N CB 1.292 39.769 38.487 -0.015 0.000 1.088 82 N HN 0.263 nan 8.380 nan 0.000 0.478 83 P HA 0.029 nan 4.420 nan 0.000 0.240 83 P C 0.768 177.909 177.300 -0.264 0.000 1.190 83 P CA 0.680 63.583 63.100 -0.329 0.000 0.781 83 P CB 0.085 31.510 31.700 -0.458 0.000 0.931 84 F N 0.514 120.466 119.950 0.002 0.000 2.317 84 F HA -0.073 4.454 4.527 0.000 0.000 0.293 84 F C 2.507 178.308 175.800 0.001 0.000 1.085 84 F CA 0.478 58.478 58.000 -0.000 0.000 1.390 84 F CB -0.888 38.111 39.000 -0.002 0.000 1.077 84 F HN -0.291 nan 8.300 nan 0.000 0.517 85 V N -1.231 118.787 119.914 0.172 0.000 2.469 85 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 85 V C 2.116 178.252 176.094 0.071 0.000 1.064 85 V CA 2.120 64.483 62.300 0.104 0.000 1.066 85 V CB -1.770 30.095 31.823 0.070 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N 0.022 108.856 108.800 0.055 0.000 2.511 86 G HA2 0.033 3.993 3.960 -0.000 0.000 0.217 86 G HA3 0.033 3.993 3.960 -0.000 0.000 0.217 86 G C 1.437 176.363 174.900 0.043 0.000 1.133 86 G CA 0.555 45.677 45.100 0.037 0.000 0.792 86 G HN 0.549 nan 8.290 nan 0.000 0.539 87 L N 0.236 121.500 121.223 0.067 0.000 2.552 87 L HA 0.252 4.592 4.340 -0.000 0.000 0.227 87 L C 0.688 177.589 176.870 0.051 0.000 1.146 87 L CA -0.118 54.761 54.840 0.066 0.000 0.858 87 L CB -0.187 41.936 42.059 0.107 0.000 0.969 87 L HN 0.090 nan 8.230 nan 0.000 0.451 88 L N 0.554 121.807 121.223 0.050 0.000 2.319 88 L HA 0.414 4.754 4.340 -0.000 0.000 0.280 88 L C 1.045 177.928 176.870 0.022 0.000 1.099 88 L CA -0.012 54.847 54.840 0.032 0.000 0.828 88 L CB 0.500 42.580 42.059 0.035 0.000 1.150 88 L HN 0.238 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.807 108.800 0.011 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 0.008 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925