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_C 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 D N 1.956 122.404 120.400 0.079 0.000 2.383 2 D HA 0.331 4.971 4.640 0.000 0.000 0.248 2 D C 0.615 176.970 176.300 0.091 0.000 1.170 2 D CA -0.595 53.455 54.000 0.084 0.000 0.977 2 D CB 0.825 41.683 40.800 0.097 0.000 1.120 2 D HN 0.654 nan 8.370 nan 0.000 0.481 3 M N 0.680 120.322 119.600 0.070 0.000 2.288 3 M HA 0.099 4.580 4.480 0.000 0.000 0.266 3 M C 1.368 177.718 176.300 0.083 0.000 1.072 3 M CA 0.937 56.272 55.300 0.060 0.000 1.132 3 M CB -0.639 31.986 32.600 0.042 0.000 1.386 3 M HN 0.579 nan 8.290 nan 0.000 0.432 4 L N -0.468 120.811 121.223 0.093 0.000 2.093 4 L HA -0.101 4.239 4.340 0.000 0.000 0.208 4 L C 2.154 179.119 176.870 0.158 0.000 1.085 4 L CA 1.867 56.762 54.840 0.092 0.000 0.755 4 L CB -1.067 41.026 42.059 0.055 0.000 0.904 4 L HN 0.460 nan 8.230 nan 0.000 0.435 5 F N -0.453 119.497 119.950 -0.000 0.000 2.134 5 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 5 F C 2.304 178.101 175.800 -0.005 0.000 1.097 5 F CA 0.892 58.890 58.000 -0.003 0.000 1.264 5 F CB 0.020 39.017 39.000 -0.005 0.000 1.001 5 F HN 0.225 nan 8.300 nan 0.000 0.479 6 A N 0.570 123.492 122.820 0.169 0.000 1.865 6 A HA -0.241 4.079 4.320 0.000 0.000 0.217 6 A C 2.112 179.737 177.584 0.069 0.000 1.191 6 A CA 1.947 54.005 52.037 0.035 0.000 0.623 6 A CB -0.708 18.293 19.000 0.001 0.000 0.826 6 A HN 0.392 nan 8.150 nan 0.000 0.444 7 K N -1.002 119.449 120.400 0.085 0.000 2.057 7 K HA -0.104 4.216 4.320 0.000 0.000 0.207 7 K C 2.166 178.815 176.600 0.081 0.000 1.049 7 K CA 1.719 58.051 56.287 0.075 0.000 0.931 7 K CB -0.501 32.038 32.500 0.065 0.000 0.714 7 K HN 0.480 nan 8.250 nan 0.000 0.440 8 T N 1.166 115.784 114.554 0.107 0.000 2.665 8 T HA -0.159 4.191 4.350 0.000 0.000 0.268 8 T C 1.957 176.718 174.700 0.101 0.000 1.035 8 T CA 1.762 63.919 62.100 0.095 0.000 1.151 8 T CB -0.313 68.609 68.868 0.092 0.000 0.862 8 T HN 0.229 nan 8.240 nan 0.000 0.438 9 V N 0.553 120.552 119.914 0.143 0.000 2.548 9 V HA -0.030 4.090 4.120 0.000 0.000 0.249 9 V C 2.284 178.394 176.094 0.025 0.000 1.055 9 V CA 1.234 63.590 62.300 0.094 0.000 1.065 9 V CB -0.644 31.242 31.823 0.106 0.000 0.681 9 V HN 0.337 nan 8.190 nan 0.000 0.462 10 V N 0.319 120.242 119.914 0.015 0.000 2.358 10 V HA -0.164 3.956 4.120 0.000 0.000 0.246 10 V C 2.566 178.682 176.094 0.038 0.000 1.047 10 V CA 2.461 64.753 62.300 -0.014 0.000 1.035 10 V CB -0.395 31.434 31.823 0.009 0.000 0.658 10 V HN 0.543 nan 8.190 nan 0.000 0.452 11 L N -0.204 121.053 121.223 0.057 0.000 2.109 11 L HA -0.087 4.254 4.340 0.000 0.000 0.207 11 L C 2.723 179.614 176.870 0.035 0.000 1.086 11 L CA 1.378 56.252 54.840 0.055 0.000 0.760 11 L CB -0.821 41.263 42.059 0.042 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.317 123.154 122.820 0.029 0.000 1.908 12 A HA -0.205 4.115 4.320 0.000 0.000 0.218 12 A C 2.534 180.126 177.584 0.014 0.000 1.181 12 A CA 1.874 53.922 52.037 0.019 0.000 0.627 12 A CB -0.702 18.312 19.000 0.023 0.000 0.818 12 A HN 0.401 nan 8.150 nan 0.000 0.445 13 A N -0.680 122.144 122.820 0.007 0.000 1.930 13 A HA -0.039 4.281 4.320 0.000 0.000 0.217 13 A C 2.419 180.016 177.584 0.020 0.000 1.175 13 A CA 1.967 54.000 52.037 -0.006 0.000 0.627 13 A CB -0.794 18.175 19.000 -0.051 0.000 0.815 13 A HN 0.455 nan 8.150 nan 0.000 0.443 14 S N 0.021 115.753 115.700 0.052 0.000 2.368 14 S HA -0.064 4.406 4.470 0.000 0.000 0.225 14 S C 2.309 176.938 174.600 0.048 0.000 1.030 14 S CA 1.181 59.438 58.200 0.095 0.000 0.999 14 S CB -0.476 62.807 63.200 0.139 0.000 0.844 14 S HN 0.801 nan 8.310 nan 0.000 0.459 15 A N 1.208 124.042 122.820 0.023 0.000 1.883 15 A HA -0.071 4.249 4.320 0.000 0.000 0.217 15 A C 2.354 179.944 177.584 0.011 0.000 1.186 15 A CA 1.666 53.706 52.037 0.005 0.000 0.624 15 A CB -0.965 18.034 19.000 -0.003 0.000 0.822 15 A HN 0.347 nan 8.150 nan 0.000 0.444 16 V N -0.096 119.826 119.914 0.014 0.000 2.343 16 V HA -0.172 3.948 4.120 0.000 0.000 0.247 16 V C 2.819 178.925 176.094 0.020 0.000 1.051 16 V CA 1.951 64.259 62.300 0.013 0.000 1.036 16 V CB -1.476 30.352 31.823 0.009 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.424 108.394 108.800 0.030 0.000 2.418 17 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 17 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 17 G C 1.774 176.699 174.900 0.042 0.000 1.158 17 G CA 1.099 46.224 45.100 0.042 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.926 123.768 122.820 0.037 0.000 1.858 18 A HA 0.154 4.474 4.320 0.000 0.000 0.216 18 A C 2.743 180.342 177.584 0.025 0.000 1.190 18 A CA 2.156 54.211 52.037 0.030 0.000 0.617 18 A CB -1.181 17.828 19.000 0.015 0.000 0.827 18 A HN 0.548 nan 8.150 nan 0.000 0.443 19 G N -1.247 107.564 108.800 0.019 0.000 2.422 19 G HA2 -0.149 3.811 3.960 0.000 0.000 0.218 19 G HA3 -0.149 3.811 3.960 0.000 0.000 0.218 19 G C 1.558 176.469 174.900 0.019 0.000 1.146 19 G CA 1.675 46.785 45.100 0.016 0.000 0.769 19 G HN 0.439 nan 8.290 nan 0.000 0.547 20 T N 1.685 116.252 114.554 0.021 0.000 2.746 20 T HA 0.017 4.368 4.350 0.000 0.000 0.267 20 T C 2.830 177.546 174.700 0.026 0.000 1.039 20 T CA 1.454 63.567 62.100 0.021 0.000 1.142 20 T CB -0.401 68.479 68.868 0.021 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.920 124.760 122.820 0.032 0.000 1.940 21 A HA -0.096 4.224 4.320 0.000 0.000 0.219 21 A C 2.199 179.805 177.584 0.036 0.000 1.176 21 A CA 1.370 53.431 52.037 0.039 0.000 0.631 21 A CB -0.592 18.436 19.000 0.047 0.000 0.814 21 A HN 0.338 nan 8.150 nan 0.000 0.446 22 M N -0.510 119.108 119.600 0.030 0.000 2.549 22 M HA 0.039 4.519 4.480 0.000 0.000 0.260 22 M C 1.773 178.085 176.300 0.020 0.000 1.076 22 M CA 0.712 56.028 55.300 0.025 0.000 1.090 22 M CB -1.101 31.513 32.600 0.023 0.000 1.418 22 M HN 0.445 nan 8.290 nan 0.000 0.486 23 I N 0.297 120.878 120.570 0.019 0.000 2.454 23 I HA -0.241 3.929 4.170 0.000 0.000 0.254 23 I C 2.475 178.601 176.117 0.014 0.000 1.156 23 I CA 0.873 62.182 61.300 0.016 0.000 1.433 23 I CB -0.556 37.453 38.000 0.015 0.000 1.082 23 I HN 0.222 nan 8.210 nan 0.000 0.432 24 A N 1.103 123.934 122.820 0.019 0.000 2.032 24 A HA -0.189 4.131 4.320 0.000 0.000 0.221 24 A C 2.395 179.983 177.584 0.005 0.000 1.165 24 A CA 1.792 53.839 52.037 0.016 0.000 0.645 24 A CB -1.356 17.660 19.000 0.027 0.000 0.807 24 A HN 0.489 nan 8.150 nan 0.000 0.453 25 G N -0.126 108.677 108.800 0.005 0.000 2.527 25 G HA2 -0.162 3.799 3.960 0.000 0.000 0.219 25 G HA3 -0.162 3.799 3.960 0.000 0.000 0.219 25 G C 1.355 176.255 174.900 -0.001 0.000 1.117 25 G CA 0.945 46.044 45.100 -0.001 0.000 0.759 25 G HN 0.553 nan 8.290 nan 0.000 0.556 26 I N 1.125 121.696 120.570 0.003 0.000 2.208 26 I HA -0.129 4.041 4.170 0.000 0.000 0.245 26 I C 3.044 179.162 176.117 0.001 0.000 1.097 26 I CA 1.060 62.361 61.300 0.003 0.000 1.363 26 I CB -0.411 37.592 38.000 0.004 0.000 1.051 26 I HN 0.239 nan 8.210 nan 0.000 0.413 27 G N 1.508 110.307 108.800 -0.002 0.000 2.453 27 G HA2 -0.169 3.791 3.960 0.000 0.000 0.215 27 G HA3 -0.169 3.791 3.960 0.000 0.000 0.215 27 G C -0.519 174.377 174.900 -0.006 0.000 1.201 27 G CA 0.739 45.835 45.100 -0.006 0.000 0.784 27 G HN 0.290 nan 8.290 nan 0.000 0.545 28 P HA -0.071 nan 4.420 nan 0.000 0.216 28 P C 2.116 179.417 177.300 0.001 0.000 1.153 28 P CA 1.784 64.877 63.100 -0.013 0.000 0.858 28 P CB -0.451 31.233 31.700 -0.027 0.000 0.789 29 G N -0.476 108.325 108.800 0.003 0.000 2.418 29 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 29 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 29 G C 1.609 176.522 174.900 0.021 0.000 1.158 29 G CA 0.815 45.922 45.100 0.010 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.415 121.341 119.914 0.020 0.000 2.244 30 V HA -0.039 4.081 4.120 0.000 0.000 0.244 30 V C 3.142 179.269 176.094 0.054 0.000 1.042 30 V CA 2.143 64.461 62.300 0.031 0.000 1.006 30 V CB -1.149 30.681 31.823 0.013 0.000 0.641 30 V HN 0.428 nan 8.190 nan 0.000 0.446 31 G N -1.212 107.610 108.800 0.038 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 1.506 176.467 174.900 0.101 0.000 1.162 31 G CA 0.707 45.842 45.100 0.057 0.000 0.777 31 G HN 0.555 nan 8.290 nan 0.000 0.539 32 Q N 0.006 119.842 119.800 0.059 0.000 2.167 32 Q HA 0.017 4.357 4.340 0.000 0.000 0.202 32 Q C 2.783 178.814 176.000 0.052 0.000 0.970 32 Q CA 0.893 56.725 55.803 0.049 0.000 0.855 32 Q CB -0.229 28.522 28.738 0.020 0.000 0.911 32 Q HN 0.459 nan 8.270 nan 0.000 0.438 33 G N 0.010 108.845 108.800 0.060 0.000 2.408 33 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 33 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 33 G C 1.147 176.082 174.900 0.057 0.000 1.150 33 G CA 0.550 45.678 45.100 0.047 0.000 0.776 33 G HN 0.358 nan 8.290 nan 0.000 0.542 34 Y N 2.039 122.336 120.300 -0.005 0.000 2.097 34 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 34 Y C 2.948 178.845 175.900 -0.004 0.000 1.152 34 Y CA 1.812 59.910 58.100 -0.004 0.000 1.136 34 Y CB -0.472 37.986 38.460 -0.004 0.000 0.975 34 Y HN 0.240 nan 8.280 nan 0.000 0.498 35 A N 0.581 123.433 122.820 0.053 0.000 1.940 35 A HA -0.194 4.127 4.320 0.000 0.000 0.219 35 A C 2.407 179.933 177.584 -0.096 0.000 1.176 35 A CA 2.131 54.151 52.037 -0.029 0.000 0.631 35 A CB -1.570 17.462 19.000 0.053 0.000 0.814 35 A HN 0.670 nan 8.150 nan 0.000 0.446 36 A N -0.598 122.183 122.820 -0.064 0.000 1.933 36 A HA 0.141 4.461 4.320 0.000 0.000 0.218 36 A C 2.405 179.930 177.584 -0.097 0.000 1.175 36 A CA 1.882 53.882 52.037 -0.062 0.000 0.628 36 A CB -1.323 17.657 19.000 -0.033 0.000 0.814 36 A HN 0.727 nan 8.150 nan 0.000 0.444 37 G N -0.114 108.599 108.800 -0.144 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 1.572 176.353 174.900 -0.198 0.000 1.158 37 G CA 1.020 46.022 45.100 -0.163 0.000 0.771 37 G HN 0.409 nan 8.290 nan 0.000 0.545 38 K N 1.127 121.346 120.400 -0.303 0.000 2.097 38 K HA 0.065 4.385 4.320 0.000 0.000 0.206 38 K C 2.808 179.330 176.600 -0.129 0.000 1.049 38 K CA 1.146 57.289 56.287 -0.239 0.000 0.933 38 K CB -0.849 31.477 32.500 -0.289 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.189 123.945 122.820 -0.107 0.000 1.933 39 A HA -0.112 4.208 4.320 0.000 0.000 0.218 39 A C 2.548 180.099 177.584 -0.055 0.000 1.175 39 A CA 1.518 53.517 52.037 -0.064 0.000 0.628 39 A CB -0.650 18.320 19.000 -0.050 0.000 0.814 39 A HN 0.053 nan 8.150 nan 0.000 0.444 40 V N 0.109 119.986 119.914 -0.061 0.000 2.261 40 V HA -0.286 3.834 4.120 0.000 0.000 0.246 40 V C 2.565 178.633 176.094 -0.044 0.000 1.047 40 V CA 2.349 64.620 62.300 -0.048 0.000 1.015 40 V CB -0.722 31.072 31.823 -0.048 0.000 0.642 40 V HN 0.821 nan 8.190 nan 0.000 0.446 41 E N -0.027 120.139 120.200 -0.056 0.000 2.118 41 E HA -0.225 4.125 4.350 0.000 0.000 0.195 41 E C 2.187 178.765 176.600 -0.037 0.000 0.992 41 E CA 1.793 58.165 56.400 -0.047 0.000 0.804 41 E CB -0.075 29.589 29.700 -0.059 0.000 0.741 41 E HN 0.602 nan 8.360 nan 0.000 0.458 42 S N -0.254 115.423 115.700 -0.039 0.000 2.406 42 S HA -0.063 4.407 4.470 0.000 0.000 0.224 42 S C 1.996 176.583 174.600 -0.022 0.000 1.030 42 S CA 0.847 59.029 58.200 -0.029 0.000 0.958 42 S CB 0.188 63.370 63.200 -0.030 0.000 0.811 42 S HN 0.229 nan 8.310 nan 0.000 0.489 43 V N 2.056 121.955 119.914 -0.024 0.000 2.407 43 V HA -0.126 3.994 4.120 0.000 0.000 0.248 43 V C 2.525 178.610 176.094 -0.016 0.000 1.055 43 V CA 1.608 63.897 62.300 -0.019 0.000 1.049 43 V CB -1.395 30.417 31.823 -0.018 0.000 0.662 43 V HN 0.501 nan 8.190 nan 0.000 0.455 44 A N 0.330 123.139 122.820 -0.018 0.000 1.930 44 A HA -0.069 4.251 4.320 0.000 0.000 0.215 44 A C 2.436 180.012 177.584 -0.013 0.000 1.176 44 A CA 1.189 53.217 52.037 -0.015 0.000 0.632 44 A CB -0.363 18.627 19.000 -0.016 0.000 0.819 44 A HN 0.490 nan 8.150 nan 0.000 0.445 45 R N -0.454 120.038 120.500 -0.014 0.000 2.092 45 R HA -0.011 4.329 4.340 0.000 0.000 0.231 45 R C 0.053 176.347 176.300 -0.010 0.000 1.119 45 R CA 1.112 57.206 56.100 -0.011 0.000 0.970 45 R CB -0.008 30.285 30.300 -0.012 0.000 0.864 45 R HN 0.445 nan 8.270 nan 0.000 0.440 46 Q N -0.345 119.449 119.800 -0.011 0.000 2.943 46 Q HA 0.208 4.548 4.340 0.000 0.000 0.327 46 Q C -2.331 173.664 176.000 -0.009 0.000 0.937 46 Q CA -1.626 54.172 55.803 -0.009 0.000 0.914 46 Q CB 1.574 30.307 28.738 -0.008 0.000 1.339 46 Q HN 0.060 nan 8.270 nan 0.000 0.417 47 P HA -0.200 nan 4.420 nan 0.000 0.219 47 P C 0.524 177.820 177.300 -0.007 0.000 1.146 47 P CA 1.376 64.472 63.100 -0.008 0.000 0.808 47 P CB 0.381 32.077 31.700 -0.007 0.000 0.779 48 E N -0.521 119.676 120.200 -0.006 0.000 2.478 48 E HA 0.036 4.386 4.350 0.000 0.000 0.198 48 E C 1.457 178.054 176.600 -0.005 0.000 1.046 48 E CA 0.815 57.212 56.400 -0.005 0.000 0.870 48 E CB -0.942 28.756 29.700 -0.004 0.000 0.818 48 E HN 0.201 nan 8.360 nan 0.000 0.527 49 A N 0.669 123.485 122.820 -0.006 0.000 2.503 49 A HA 0.180 4.500 4.320 0.000 0.000 0.263 49 A C 1.636 179.216 177.584 -0.007 0.000 1.258 49 A CA -0.252 51.781 52.037 -0.006 0.000 0.936 49 A CB -0.147 18.849 19.000 -0.006 0.000 1.070 49 A HN 0.090 nan 8.150 nan 0.000 0.522 50 K N 0.353 120.748 120.400 -0.008 0.000 2.074 50 K HA -0.171 4.150 4.320 0.000 0.000 0.209 50 K C 1.947 178.542 176.600 -0.008 0.000 1.048 50 K CA 1.763 58.045 56.287 -0.009 0.000 0.926 50 K CB -0.387 32.108 32.500 -0.008 0.000 0.713 50 K HN 0.430 nan 8.250 nan 0.000 0.444 51 G N 0.953 109.749 108.800 -0.006 0.000 2.433 51 G HA2 -0.266 3.695 3.960 0.000 0.000 0.216 51 G HA3 -0.266 3.695 3.960 0.000 0.000 0.216 51 G C 1.064 175.961 174.900 -0.005 0.000 1.186 51 G CA 1.167 46.264 45.100 -0.005 0.000 0.779 51 G HN 0.326 nan 8.290 nan 0.000 0.543 52 D N 0.371 120.769 120.400 -0.004 0.000 2.144 52 D HA -0.042 4.598 4.640 0.000 0.000 0.199 52 D C 2.532 178.830 176.300 -0.005 0.000 0.984 52 D CA 0.333 54.331 54.000 -0.003 0.000 0.834 52 D CB -0.127 40.671 40.800 -0.003 0.000 0.955 52 D HN 0.372 nan 8.370 nan 0.000 0.465 53 I N 0.356 120.922 120.570 -0.007 0.000 2.142 53 I HA -0.238 3.932 4.170 0.000 0.000 0.240 53 I C 2.357 178.468 176.117 -0.011 0.000 1.078 53 I CA 0.880 62.174 61.300 -0.011 0.000 1.343 53 I CB -0.082 37.909 38.000 -0.015 0.000 1.046 53 I HN -0.044 nan 8.210 nan 0.000 0.405 54 I N 0.240 120.804 120.570 -0.010 0.000 2.252 54 I HA -0.266 3.904 4.170 0.000 0.000 0.245 54 I C 2.746 178.859 176.117 -0.006 0.000 1.102 54 I CA 1.568 62.862 61.300 -0.009 0.000 1.385 54 I CB -0.258 37.736 38.000 -0.009 0.000 1.064 54 I HN 0.323 nan 8.210 nan 0.000 0.414 55 S N -0.378 115.319 115.700 -0.005 0.000 2.383 55 S HA -0.166 4.304 4.470 0.000 0.000 0.227 55 S C 1.979 176.578 174.600 -0.001 0.000 1.026 55 S CA 1.710 59.908 58.200 -0.003 0.000 0.981 55 S CB -0.878 62.321 63.200 -0.002 0.000 0.818 55 S HN 0.345 nan 8.310 nan 0.000 0.472 56 T N 2.308 116.861 114.554 -0.001 0.000 2.777 56 T HA 0.032 4.382 4.350 0.000 0.000 0.266 56 T C 1.731 176.432 174.700 0.002 0.000 1.040 56 T CA 1.477 63.578 62.100 0.002 0.000 1.141 56 T CB -0.416 68.453 68.868 0.002 0.000 0.868 56 T HN 0.447 nan 8.240 nan 0.000 0.444 57 M N 0.917 120.516 119.600 -0.002 0.000 2.086 57 M HA -0.121 4.359 4.480 0.000 0.000 0.261 57 M C 2.181 178.482 176.300 0.000 0.000 1.067 57 M CA 1.665 56.963 55.300 -0.003 0.000 1.116 57 M CB -0.316 32.277 32.600 -0.011 0.000 1.348 57 M HN 0.084 nan 8.290 nan 0.000 0.407 58 V N 0.811 120.724 119.914 -0.002 0.000 2.343 58 V HA -0.291 3.829 4.120 0.000 0.000 0.247 58 V C 2.426 178.520 176.094 -0.000 0.000 1.051 58 V CA 1.669 63.968 62.300 -0.002 0.000 1.036 58 V CB -0.729 31.092 31.823 -0.003 0.000 0.654 58 V HN 0.569 nan 8.190 nan 0.000 0.451 59 L N 0.279 121.503 121.223 0.001 0.000 2.012 59 L HA -0.141 4.199 4.340 0.000 0.000 0.210 59 L C 2.405 179.277 176.870 0.004 0.000 1.073 59 L CA 2.308 57.149 54.840 0.003 0.000 0.748 59 L CB -0.956 41.106 42.059 0.004 0.000 0.891 59 L HN 0.456 nan 8.230 nan 0.000 0.431 60 G N -1.414 107.391 108.800 0.008 0.000 2.408 60 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 60 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 60 G C 1.400 176.307 174.900 0.011 0.000 1.150 60 G CA 0.325 45.433 45.100 0.013 0.000 0.776 60 G HN 0.456 nan 8.290 nan 0.000 0.542 61 Q N 0.118 119.924 119.800 0.009 0.000 2.124 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 61 Q C 3.029 179.024 176.000 -0.008 0.000 0.977 61 Q CA 1.107 56.912 55.803 0.004 0.000 0.850 61 Q CB -0.242 28.498 28.738 0.004 0.000 0.901 61 Q HN 0.473 nan 8.270 nan 0.000 0.429 62 A N 0.383 123.197 122.820 -0.009 0.000 1.883 62 A HA -0.169 4.151 4.320 0.000 0.000 0.217 62 A C 2.327 179.895 177.584 -0.025 0.000 1.186 62 A CA 1.511 53.538 52.037 -0.017 0.000 0.624 62 A CB -0.815 18.179 19.000 -0.010 0.000 0.822 62 A HN 0.222 nan 8.150 nan 0.000 0.444 63 V N -0.162 119.743 119.914 -0.016 0.000 2.332 63 V HA -0.266 3.854 4.120 0.000 0.000 0.248 63 V C 2.992 179.065 176.094 -0.036 0.000 1.055 63 V CA 1.977 64.266 62.300 -0.019 0.000 1.038 63 V CB -1.193 30.628 31.823 -0.003 0.000 0.651 63 V HN 0.621 nan 8.190 nan 0.000 0.450 64 A N -0.379 122.425 122.820 -0.027 0.000 2.125 64 A HA -0.210 4.110 4.320 0.000 0.000 0.219 64 A C 2.125 179.672 177.584 -0.061 0.000 1.156 64 A CA 1.744 53.761 52.037 -0.033 0.000 0.671 64 A CB -0.421 18.573 19.000 -0.010 0.000 0.794 64 A HN 0.581 nan 8.150 nan 0.000 0.459 65 E N 0.569 120.726 120.200 -0.072 0.000 2.285 65 E HA -0.108 4.242 4.350 0.000 0.000 0.194 65 E C 2.095 178.589 176.600 -0.177 0.000 0.997 65 E CA 1.220 57.564 56.400 -0.093 0.000 0.845 65 E CB -0.294 29.366 29.700 -0.068 0.000 0.782 65 E HN 0.668 nan 8.360 nan 0.000 0.491 66 S N -0.678 114.878 115.700 -0.239 0.000 2.374 66 S HA -0.247 4.223 4.470 0.000 0.000 0.227 66 S C 2.165 176.216 174.600 -0.914 0.000 1.037 66 S CA 1.893 59.801 58.200 -0.487 0.000 1.024 66 S CB -1.311 61.648 63.200 -0.403 0.000 0.861 66 S HN 0.446 nan 8.310 nan 0.000 0.456 67 T N -1.632 112.569 114.554 -0.588 0.000 2.995 67 T HA 0.211 4.561 4.350 0.000 0.000 0.269 67 T C 1.957 176.537 174.700 -0.200 0.000 1.091 67 T CA 0.935 62.783 62.100 -0.419 0.000 1.128 67 T CB -0.988 67.829 68.868 -0.086 0.000 0.891 67 T HN 0.484 nan 8.240 nan 0.000 0.492 68 G N 1.858 110.555 108.800 -0.171 0.000 2.408 68 G HA2 -0.029 3.932 3.960 0.000 0.000 0.217 68 G HA3 -0.029 3.932 3.960 0.000 0.000 0.217 68 G C 1.450 176.308 174.900 -0.069 0.000 1.150 68 G CA 0.563 45.613 45.100 -0.083 0.000 0.776 68 G HN 0.441 nan 8.290 nan 0.000 0.542 69 I N 0.373 120.863 120.570 -0.133 0.000 2.252 69 I HA -0.082 4.088 4.170 0.000 0.000 0.245 69 I C 2.532 178.681 176.117 0.053 0.000 1.102 69 I CA 0.587 61.850 61.300 -0.061 0.000 1.385 69 I CB -1.285 36.660 38.000 -0.090 0.000 1.064 69 I HN 0.144 nan 8.210 nan 0.000 0.414 70 Y N 1.338 121.645 120.300 0.012 0.000 2.128 70 Y HA -0.161 4.389 4.550 0.000 0.000 0.284 70 Y C 3.004 178.913 175.900 0.014 0.000 1.154 70 Y CA 0.886 58.992 58.100 0.011 0.000 1.149 70 Y CB -1.540 36.926 38.460 0.010 0.000 0.976 70 Y HN 0.106 nan 8.280 nan 0.000 0.505 71 S N 0.133 115.932 115.700 0.164 0.000 2.359 71 S HA -0.179 4.291 4.470 0.000 0.000 0.224 71 S C 2.132 176.779 174.600 0.078 0.000 1.035 71 S CA 1.339 59.599 58.200 0.100 0.000 1.018 71 S CB -0.794 62.446 63.200 0.065 0.000 0.876 71 S HN 0.376 nan 8.310 nan 0.000 0.448 72 L N 1.812 123.075 121.223 0.066 0.000 2.042 72 L HA -0.058 4.282 4.340 0.000 0.000 0.210 72 L C 2.135 179.047 176.870 0.071 0.000 1.076 72 L CA 1.559 56.434 54.840 0.058 0.000 0.749 72 L CB -0.625 41.460 42.059 0.043 0.000 0.893 72 L HN 0.127 nan 8.230 nan 0.000 0.432 73 V N -0.331 119.633 119.914 0.084 0.000 2.307 73 V HA -0.268 3.852 4.120 0.000 0.000 0.245 73 V C 2.509 178.641 176.094 0.064 0.000 1.045 73 V CA 1.583 63.930 62.300 0.078 0.000 1.024 73 V CB -0.536 31.343 31.823 0.093 0.000 0.651 73 V HN 0.369 nan 8.190 nan 0.000 0.449 74 I N 0.660 121.268 120.570 0.064 0.000 2.226 74 I HA -0.229 3.941 4.170 0.000 0.000 0.245 74 I C 2.713 178.857 176.117 0.044 0.000 1.100 74 I CA 2.009 63.336 61.300 0.045 0.000 1.374 74 I CB -1.649 36.382 38.000 0.051 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.799 123.650 122.820 0.051 0.000 1.902 75 A HA -0.164 4.156 4.320 0.000 0.000 0.217 75 A C 2.387 179.999 177.584 0.047 0.000 1.181 75 A CA 1.374 53.437 52.037 0.043 0.000 0.623 75 A CB -0.838 18.188 19.000 0.044 0.000 0.818 75 A HN 0.421 nan 8.150 nan 0.000 0.443 76 L N -0.851 120.421 121.223 0.082 0.000 2.217 76 L HA -0.088 4.252 4.340 0.000 0.000 0.211 76 L C 2.377 179.330 176.870 0.137 0.000 1.107 76 L CA 0.640 55.573 54.840 0.155 0.000 0.783 76 L CB -0.403 41.764 42.059 0.179 0.000 0.919 76 L HN 0.374 nan 8.230 nan 0.000 0.442 77 I N -0.221 120.390 120.570 0.068 0.000 2.163 77 I HA -0.314 3.856 4.170 0.000 0.000 0.240 77 I C 2.383 178.497 176.117 -0.005 0.000 1.081 77 I CA 1.389 62.705 61.300 0.027 0.000 1.353 77 I CB -0.191 37.802 38.000 -0.012 0.000 1.054 77 I HN 0.170 nan 8.210 nan 0.000 0.407 78 L N 0.120 121.336 121.223 -0.010 0.000 2.079 78 L HA -0.240 4.100 4.340 0.000 0.000 0.210 78 L C 2.404 179.250 176.870 -0.039 0.000 1.081 78 L CA 1.357 56.191 54.840 -0.010 0.000 0.752 78 L CB -0.489 41.589 42.059 0.032 0.000 0.896 78 L HN 0.308 nan 8.230 nan 0.000 0.433 79 L N -2.485 118.683 121.223 -0.093 0.000 2.162 79 L HA -0.123 4.217 4.340 0.000 0.000 0.205 79 L C 1.807 178.461 176.870 -0.360 0.000 1.086 79 L CA 1.226 55.898 54.840 -0.279 0.000 0.778 79 L CB -0.274 41.500 42.059 -0.475 0.000 0.928 79 L HN 0.227 nan 8.230 nan 0.000 0.446 80 Y N -1.166 119.136 120.300 0.003 0.000 2.423 80 Y HA 0.399 4.949 4.550 0.000 0.000 0.257 80 Y C 1.116 177.010 175.900 -0.010 0.000 1.087 80 Y CA -0.055 58.044 58.100 -0.001 0.000 1.258 80 Y CB 0.820 39.280 38.460 -0.000 0.000 1.237 80 Y HN -0.010 nan 8.280 nan 0.000 0.517 81 A N 0.682 123.566 122.820 0.107 0.000 3.176 81 A HA 0.161 4.481 4.320 0.000 0.000 0.265 81 A C -0.767 176.804 177.584 -0.021 0.000 0.936 81 A CA -0.529 51.534 52.037 0.042 0.000 1.033 81 A CB -0.407 18.612 19.000 0.033 0.000 1.158 81 A HN 0.206 nan 8.150 nan 0.000 0.485 82 N N 2.115 120.800 118.700 -0.024 0.000 2.452 82 N HA 0.083 4.823 4.740 0.000 0.000 0.266 82 N C -1.545 173.889 175.510 -0.127 0.000 1.209 82 N CA -0.660 52.348 53.050 -0.070 0.000 0.929 82 N CB 1.298 39.782 38.487 -0.006 0.000 1.063 82 N HN 0.244 nan 8.380 nan 0.000 0.472 83 P HA 0.038 nan 4.420 nan 0.000 0.245 83 P C 0.730 177.865 177.300 -0.276 0.000 1.206 83 P CA 0.653 63.556 63.100 -0.327 0.000 0.781 83 P CB 0.080 31.505 31.700 -0.459 0.000 0.994 84 F N 0.494 120.446 119.950 0.004 0.000 2.317 84 F HA -0.072 4.455 4.527 0.000 0.000 0.293 84 F C 2.494 178.296 175.800 0.003 0.000 1.085 84 F CA 0.488 58.489 58.000 0.001 0.000 1.390 84 F CB -0.928 38.072 39.000 -0.000 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.274 118.743 119.914 0.172 0.000 2.469 85 V HA -0.155 3.965 4.120 0.000 0.000 0.251 85 V C 2.122 178.259 176.094 0.071 0.000 1.064 85 V CA 2.110 64.473 62.300 0.105 0.000 1.066 85 V CB -1.769 30.098 31.823 0.073 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N 0.003 108.836 108.800 0.054 0.000 2.511 86 G HA2 0.038 3.999 3.960 0.000 0.000 0.217 86 G HA3 0.038 3.999 3.960 0.000 0.000 0.217 86 G C 1.436 176.362 174.900 0.042 0.000 1.133 86 G CA 0.531 45.653 45.100 0.036 0.000 0.792 86 G HN 0.546 nan 8.290 nan 0.000 0.539 87 L N 0.227 121.489 121.223 0.066 0.000 2.552 87 L HA 0.246 4.586 4.340 0.000 0.000 0.227 87 L C 0.693 177.595 176.870 0.052 0.000 1.146 87 L CA -0.105 54.774 54.840 0.066 0.000 0.858 87 L CB -0.200 41.923 42.059 0.106 0.000 0.969 87 L HN 0.093 nan 8.230 nan 0.000 0.451 88 L N 0.554 121.808 121.223 0.052 0.000 2.319 88 L HA 0.409 4.749 4.340 0.000 0.000 0.280 88 L C 1.045 177.930 176.870 0.024 0.000 1.099 88 L CA -0.004 54.857 54.840 0.034 0.000 0.828 88 L CB 0.503 42.586 42.059 0.038 0.000 1.150 88 L HN 0.237 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.808 108.800 0.013 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 45.106 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925