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_I 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.204 0.000 1.302 2 D N 2.108 122.552 120.400 0.072 0.000 2.383 2 D HA 0.290 4.936 4.640 0.011 0.000 0.248 2 D C 0.537 176.889 176.300 0.086 0.000 1.170 2 D CA -0.518 53.530 54.000 0.080 0.000 0.977 2 D CB 0.751 41.607 40.800 0.094 0.000 1.120 2 D HN 0.670 nan 8.370 nan 0.000 0.481 3 M N 0.491 120.131 119.600 0.067 0.000 2.288 3 M HA 0.093 4.580 4.480 0.011 0.000 0.266 3 M C 1.404 177.753 176.300 0.082 0.000 1.072 3 M CA 0.912 56.246 55.300 0.057 0.000 1.132 3 M CB -0.667 31.957 32.600 0.040 0.000 1.386 3 M HN 0.525 nan 8.290 nan 0.000 0.432 4 L N -0.416 120.864 121.223 0.094 0.000 2.093 4 L HA -0.094 4.253 4.340 0.011 0.000 0.208 4 L C 2.151 179.119 176.870 0.162 0.000 1.085 4 L CA 1.866 56.762 54.840 0.094 0.000 0.755 4 L CB -1.100 40.995 42.059 0.060 0.000 0.904 4 L HN 0.468 nan 8.230 nan 0.000 0.435 5 F N -0.405 119.544 119.950 -0.002 0.000 2.134 5 F HA -0.243 4.290 4.527 0.010 0.000 0.299 5 F C 2.291 178.087 175.800 -0.007 0.000 1.097 5 F CA 0.872 58.868 58.000 -0.005 0.000 1.264 5 F CB 0.034 39.031 39.000 -0.006 0.000 1.001 5 F HN 0.232 nan 8.300 nan 0.000 0.479 6 A N 0.596 123.511 122.820 0.158 0.000 1.858 6 A HA -0.232 4.094 4.320 0.011 0.000 0.216 6 A C 2.117 179.739 177.584 0.063 0.000 1.190 6 A CA 1.882 53.935 52.037 0.027 0.000 0.617 6 A CB -0.696 18.299 19.000 -0.007 0.000 0.827 6 A HN 0.385 nan 8.150 nan 0.000 0.443 7 K N -0.922 119.527 120.400 0.081 0.000 2.057 7 K HA -0.109 4.218 4.320 0.011 0.000 0.207 7 K C 2.160 178.807 176.600 0.079 0.000 1.049 7 K CA 1.759 58.090 56.287 0.072 0.000 0.931 7 K CB -0.516 32.023 32.500 0.064 0.000 0.714 7 K HN 0.496 nan 8.250 nan 0.000 0.440 8 T N 1.199 115.817 114.554 0.107 0.000 2.665 8 T HA -0.160 4.197 4.350 0.011 0.000 0.268 8 T C 1.972 176.732 174.700 0.099 0.000 1.035 8 T CA 1.745 63.902 62.100 0.095 0.000 1.151 8 T CB -0.354 68.568 68.868 0.090 0.000 0.862 8 T HN 0.227 nan 8.240 nan 0.000 0.438 9 V N 0.633 120.633 119.914 0.142 0.000 2.548 9 V HA -0.036 4.091 4.120 0.011 0.000 0.249 9 V C 2.286 178.393 176.094 0.021 0.000 1.055 9 V CA 1.236 63.592 62.300 0.093 0.000 1.065 9 V CB -0.655 31.236 31.823 0.113 0.000 0.681 9 V HN 0.339 nan 8.190 nan 0.000 0.462 10 V N 0.307 120.226 119.914 0.008 0.000 2.358 10 V HA -0.161 3.966 4.120 0.011 0.000 0.246 10 V C 2.561 178.673 176.094 0.029 0.000 1.047 10 V CA 2.445 64.728 62.300 -0.027 0.000 1.035 10 V CB -0.392 31.426 31.823 -0.009 0.000 0.658 10 V HN 0.541 nan 8.190 nan 0.000 0.452 11 L N -0.218 121.036 121.223 0.052 0.000 2.109 11 L HA -0.079 4.268 4.340 0.011 0.000 0.207 11 L C 2.725 179.614 176.870 0.032 0.000 1.086 11 L CA 1.343 56.214 54.840 0.052 0.000 0.760 11 L CB -0.820 41.264 42.059 0.041 0.000 0.910 11 L HN 0.346 nan 8.230 nan 0.000 0.437 12 A N 0.357 123.193 122.820 0.026 0.000 1.908 12 A HA -0.212 4.115 4.320 0.011 0.000 0.218 12 A C 2.531 180.122 177.584 0.012 0.000 1.181 12 A CA 1.904 53.952 52.037 0.017 0.000 0.627 12 A CB -0.699 18.314 19.000 0.021 0.000 0.818 12 A HN 0.401 nan 8.150 nan 0.000 0.445 13 A N -0.750 122.073 122.820 0.005 0.000 1.930 13 A HA -0.030 4.297 4.320 0.011 0.000 0.217 13 A C 2.419 180.015 177.584 0.020 0.000 1.175 13 A CA 1.941 53.973 52.037 -0.007 0.000 0.627 13 A CB -0.783 18.185 19.000 -0.053 0.000 0.815 13 A HN 0.452 nan 8.150 nan 0.000 0.443 14 S N 0.005 115.736 115.700 0.051 0.000 2.368 14 S HA -0.069 4.407 4.470 0.011 0.000 0.225 14 S C 2.317 176.945 174.600 0.047 0.000 1.030 14 S CA 1.198 59.454 58.200 0.093 0.000 0.999 14 S CB -0.476 62.803 63.200 0.131 0.000 0.844 14 S HN 0.801 nan 8.310 nan 0.000 0.459 15 A N 1.198 124.032 122.820 0.022 0.000 1.883 15 A HA -0.074 4.253 4.320 0.011 0.000 0.217 15 A C 2.353 179.942 177.584 0.010 0.000 1.186 15 A CA 1.692 53.731 52.037 0.004 0.000 0.624 15 A CB -0.973 18.025 19.000 -0.004 0.000 0.822 15 A HN 0.349 nan 8.150 nan 0.000 0.444 16 V N -0.084 119.838 119.914 0.013 0.000 2.343 16 V HA -0.174 3.953 4.120 0.011 0.000 0.247 16 V C 2.817 178.923 176.094 0.020 0.000 1.051 16 V CA 1.952 64.260 62.300 0.013 0.000 1.036 16 V CB -1.498 30.330 31.823 0.009 0.000 0.654 16 V HN 0.620 nan 8.190 nan 0.000 0.451 17 G N -0.422 108.396 108.800 0.031 0.000 2.418 17 G HA2 -0.202 3.765 3.960 0.011 0.000 0.217 17 G HA3 -0.202 3.765 3.960 0.011 0.000 0.217 17 G C 1.772 176.697 174.900 0.041 0.000 1.158 17 G CA 1.084 46.210 45.100 0.043 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.922 123.763 122.820 0.036 0.000 1.877 18 A HA 0.157 4.483 4.320 0.011 0.000 0.216 18 A C 2.736 180.335 177.584 0.024 0.000 1.186 18 A CA 2.140 54.194 52.037 0.028 0.000 0.620 18 A CB -1.158 17.850 19.000 0.014 0.000 0.822 18 A HN 0.539 nan 8.150 nan 0.000 0.443 19 G N -1.271 107.540 108.800 0.018 0.000 2.422 19 G HA2 -0.145 3.822 3.960 0.011 0.000 0.218 19 G HA3 -0.145 3.822 3.960 0.011 0.000 0.218 19 G C 1.558 176.469 174.900 0.019 0.000 1.146 19 G CA 1.659 46.768 45.100 0.016 0.000 0.769 19 G HN 0.435 nan 8.290 nan 0.000 0.547 20 T N 1.654 116.221 114.554 0.021 0.000 2.746 20 T HA 0.018 4.375 4.350 0.011 0.000 0.267 20 T C 2.828 177.543 174.700 0.026 0.000 1.039 20 T CA 1.444 63.557 62.100 0.021 0.000 1.142 20 T CB -0.386 68.495 68.868 0.021 0.000 0.866 20 T HN 0.372 nan 8.240 nan 0.000 0.444 21 A N 1.894 124.733 122.820 0.032 0.000 1.940 21 A HA -0.097 4.230 4.320 0.011 0.000 0.219 21 A C 2.189 179.794 177.584 0.036 0.000 1.176 21 A CA 1.367 53.427 52.037 0.039 0.000 0.631 21 A CB -0.575 18.453 19.000 0.046 0.000 0.814 21 A HN 0.337 nan 8.150 nan 0.000 0.446 22 M N -0.504 119.114 119.600 0.030 0.000 2.549 22 M HA 0.047 4.534 4.480 0.011 0.000 0.260 22 M C 1.777 178.089 176.300 0.020 0.000 1.076 22 M CA 0.678 55.994 55.300 0.026 0.000 1.090 22 M CB -1.132 31.482 32.600 0.023 0.000 1.418 22 M HN 0.442 nan 8.290 nan 0.000 0.486 23 I N 0.333 120.915 120.570 0.020 0.000 2.423 23 I HA -0.248 3.929 4.170 0.011 0.000 0.254 23 I C 2.473 178.600 176.117 0.015 0.000 1.151 23 I CA 0.900 62.210 61.300 0.016 0.000 1.421 23 I CB -0.553 37.456 38.000 0.016 0.000 1.079 23 I HN 0.225 nan 8.210 nan 0.000 0.431 24 A N 1.081 123.913 122.820 0.020 0.000 2.032 24 A HA -0.188 4.139 4.320 0.011 0.000 0.221 24 A C 2.396 179.985 177.584 0.007 0.000 1.165 24 A CA 1.794 53.842 52.037 0.018 0.000 0.645 24 A CB -1.360 17.657 19.000 0.029 0.000 0.807 24 A HN 0.489 nan 8.150 nan 0.000 0.453 25 G N -0.149 108.655 108.800 0.007 0.000 2.527 25 G HA2 -0.160 3.807 3.960 0.011 0.000 0.219 25 G HA3 -0.160 3.807 3.960 0.011 0.000 0.219 25 G C 1.351 176.252 174.900 0.001 0.000 1.117 25 G CA 0.940 46.040 45.100 0.000 0.000 0.759 25 G HN 0.551 nan 8.290 nan 0.000 0.556 26 I N 1.113 121.685 120.570 0.004 0.000 2.208 26 I HA -0.126 4.050 4.170 0.011 0.000 0.245 26 I C 3.043 179.161 176.117 0.002 0.000 1.097 26 I CA 1.057 62.359 61.300 0.004 0.000 1.363 26 I CB -0.396 37.607 38.000 0.005 0.000 1.051 26 I HN 0.239 nan 8.210 nan 0.000 0.413 27 G N 1.507 110.306 108.800 -0.002 0.000 2.453 27 G HA2 -0.170 3.797 3.960 0.011 0.000 0.215 27 G HA3 -0.170 3.797 3.960 0.011 0.000 0.215 27 G C -0.519 174.377 174.900 -0.006 0.000 1.201 27 G CA 0.740 45.837 45.100 -0.005 0.000 0.784 27 G HN 0.292 nan 8.290 nan 0.000 0.545 28 P HA -0.067 nan 4.420 nan 0.000 0.216 28 P C 2.107 179.408 177.300 0.002 0.000 1.150 28 P CA 1.761 64.854 63.100 -0.012 0.000 0.843 28 P CB -0.437 31.248 31.700 -0.026 0.000 0.787 29 G N -0.473 108.329 108.800 0.004 0.000 2.418 29 G HA2 -0.229 3.738 3.960 0.011 0.000 0.217 29 G HA3 -0.229 3.738 3.960 0.011 0.000 0.217 29 G C 1.603 176.517 174.900 0.022 0.000 1.158 29 G CA 0.801 45.907 45.100 0.011 0.000 0.771 29 G HN 0.159 nan 8.290 nan 0.000 0.545 30 V N 1.412 121.339 119.914 0.021 0.000 2.244 30 V HA -0.035 4.092 4.120 0.011 0.000 0.244 30 V C 3.143 179.270 176.094 0.055 0.000 1.042 30 V CA 2.129 64.447 62.300 0.031 0.000 1.006 30 V CB -1.146 30.685 31.823 0.013 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.192 107.631 108.800 0.038 0.000 2.402 31 G HA2 -0.246 3.721 3.960 0.011 0.000 0.216 31 G HA3 -0.246 3.721 3.960 0.011 0.000 0.216 31 G C 1.506 176.468 174.900 0.103 0.000 1.162 31 G CA 0.709 45.844 45.100 0.057 0.000 0.777 31 G HN 0.553 nan 8.290 nan 0.000 0.539 32 Q N 0.014 119.851 119.800 0.061 0.000 2.167 32 Q HA 0.006 4.353 4.340 0.011 0.000 0.202 32 Q C 2.796 178.829 176.000 0.054 0.000 0.970 32 Q CA 0.898 56.731 55.803 0.051 0.000 0.855 32 Q CB -0.243 28.508 28.738 0.022 0.000 0.911 32 Q HN 0.462 nan 8.270 nan 0.000 0.438 33 G N 0.061 108.898 108.800 0.061 0.000 2.408 33 G HA2 -0.293 3.674 3.960 0.011 0.000 0.217 33 G HA3 -0.293 3.674 3.960 0.011 0.000 0.217 33 G C 1.155 176.090 174.900 0.059 0.000 1.150 33 G CA 0.575 45.704 45.100 0.048 0.000 0.776 33 G HN 0.362 nan 8.290 nan 0.000 0.542 34 Y N 2.047 122.344 120.300 -0.005 0.000 2.097 34 Y HA -0.090 4.466 4.550 0.011 0.000 0.282 34 Y C 2.947 178.845 175.900 -0.004 0.000 1.152 34 Y CA 1.846 59.944 58.100 -0.004 0.000 1.136 34 Y CB -0.485 37.973 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.596 123.451 122.820 0.057 0.000 1.948 35 A HA -0.199 4.128 4.320 0.011 0.000 0.220 35 A C 2.407 179.935 177.584 -0.094 0.000 1.177 35 A CA 2.170 54.191 52.037 -0.027 0.000 0.636 35 A CB -1.578 17.457 19.000 0.059 0.000 0.815 35 A HN 0.677 nan 8.150 nan 0.000 0.449 36 A N -0.621 122.162 122.820 -0.062 0.000 1.930 36 A HA 0.152 4.479 4.320 0.011 0.000 0.217 36 A C 2.404 179.931 177.584 -0.095 0.000 1.175 36 A CA 1.856 53.857 52.037 -0.060 0.000 0.627 36 A CB -1.318 17.663 19.000 -0.031 0.000 0.815 36 A HN 0.725 nan 8.150 nan 0.000 0.443 37 G N -0.069 108.648 108.800 -0.139 0.000 2.418 37 G HA2 -0.199 3.768 3.960 0.011 0.000 0.217 37 G HA3 -0.199 3.768 3.960 0.011 0.000 0.217 37 G C 1.578 176.362 174.900 -0.194 0.000 1.158 37 G CA 1.032 46.037 45.100 -0.158 0.000 0.771 37 G HN 0.406 nan 8.290 nan 0.000 0.545 38 K N 1.112 121.333 120.400 -0.298 0.000 2.097 38 K HA 0.062 4.389 4.320 0.011 0.000 0.206 38 K C 2.816 179.338 176.600 -0.130 0.000 1.049 38 K CA 1.151 57.294 56.287 -0.241 0.000 0.933 38 K CB -0.851 31.467 32.500 -0.303 0.000 0.717 38 K HN 0.275 nan 8.250 nan 0.000 0.442 39 A N 1.179 123.934 122.820 -0.107 0.000 1.933 39 A HA -0.112 4.215 4.320 0.011 0.000 0.218 39 A C 2.535 180.087 177.584 -0.055 0.000 1.175 39 A CA 1.516 53.514 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 0.057 nan 8.150 nan 0.000 0.444 40 V N 0.029 119.906 119.914 -0.061 0.000 2.295 40 V HA -0.275 3.852 4.120 0.011 0.000 0.246 40 V C 2.535 178.602 176.094 -0.044 0.000 1.049 40 V CA 2.337 64.608 62.300 -0.047 0.000 1.024 40 V CB -0.668 31.127 31.823 -0.048 0.000 0.648 40 V HN 0.804 nan 8.190 nan 0.000 0.447 41 E N -0.051 120.116 120.200 -0.056 0.000 2.153 41 E HA -0.188 4.169 4.350 0.011 0.000 0.194 41 E C 2.223 178.800 176.600 -0.038 0.000 0.988 41 E CA 1.530 57.901 56.400 -0.048 0.000 0.811 41 E CB -0.034 29.629 29.700 -0.061 0.000 0.746 41 E HN 0.606 nan 8.360 nan 0.000 0.466 42 S N 0.081 115.756 115.700 -0.041 0.000 2.414 42 S HA -0.104 4.373 4.470 0.011 0.000 0.227 42 S C 2.122 176.708 174.600 -0.023 0.000 1.022 42 S CA 0.928 59.110 58.200 -0.030 0.000 0.958 42 S CB 0.069 63.251 63.200 -0.030 0.000 0.797 42 S HN 0.432 nan 8.310 nan 0.000 0.493 43 V N 1.086 120.985 119.914 -0.024 0.000 2.307 43 V HA -0.034 4.093 4.120 0.011 0.000 0.245 43 V C 2.392 178.476 176.094 -0.017 0.000 1.045 43 V CA 1.471 63.760 62.300 -0.019 0.000 1.024 43 V CB -1.588 30.224 31.823 -0.018 0.000 0.651 43 V HN 0.375 nan 8.190 nan 0.000 0.449 44 A N 0.569 123.378 122.820 -0.019 0.000 1.892 44 A HA -0.278 4.049 4.320 0.011 0.000 0.218 44 A C 2.459 180.035 177.584 -0.013 0.000 1.188 44 A CA 2.547 54.575 52.037 -0.016 0.000 0.631 44 A CB -0.741 18.249 19.000 -0.018 0.000 0.822 44 A HN 0.594 nan 8.150 nan 0.000 0.447 45 R N -1.275 119.216 120.500 -0.014 0.000 2.075 45 R HA -0.021 4.326 4.340 0.011 0.000 0.232 45 R C 0.587 176.881 176.300 -0.010 0.000 1.126 45 R CA 1.416 57.509 56.100 -0.012 0.000 0.963 45 R CB -0.025 30.268 30.300 -0.013 0.000 0.858 45 R HN 0.587 nan 8.270 nan 0.000 0.435 46 Q N -0.831 118.963 119.800 -0.011 0.000 3.064 46 Q HA 0.180 4.527 4.340 0.011 0.000 0.258 46 Q C -2.203 173.792 176.000 -0.009 0.000 0.972 46 Q CA -1.564 54.233 55.803 -0.009 0.000 0.761 46 Q CB 1.992 30.725 28.738 -0.008 0.000 1.281 46 Q HN 0.074 nan 8.270 nan 0.000 0.455 47 P HA -0.141 nan 4.420 nan 0.000 0.222 47 P C 0.517 177.812 177.300 -0.007 0.000 1.147 47 P CA 1.012 64.107 63.100 -0.009 0.000 0.790 47 P CB 0.420 32.115 31.700 -0.008 0.000 0.780 48 E N -0.404 119.792 120.200 -0.006 0.000 2.274 48 E HA -0.007 4.350 4.350 0.011 0.000 0.194 48 E C 1.487 178.083 176.600 -0.006 0.000 0.996 48 E CA 0.634 57.031 56.400 -0.005 0.000 0.840 48 E CB -0.293 29.404 29.700 -0.005 0.000 0.772 48 E HN 0.135 nan 8.360 nan 0.000 0.491 49 A N 0.720 123.536 122.820 -0.006 0.000 2.411 49 A HA 0.057 4.384 4.320 0.011 0.000 0.251 49 A C 1.500 179.079 177.584 -0.007 0.000 1.317 49 A CA -0.129 51.904 52.037 -0.006 0.000 0.904 49 A CB -0.173 18.823 19.000 -0.006 0.000 0.993 49 A HN 0.008 nan 8.150 nan 0.000 0.504 50 K N 0.011 120.406 120.400 -0.008 0.000 2.160 50 K HA -0.181 4.145 4.320 0.011 0.000 0.206 50 K C 1.874 178.469 176.600 -0.008 0.000 1.047 50 K CA 1.610 57.892 56.287 -0.009 0.000 0.930 50 K CB -0.275 32.219 32.500 -0.009 0.000 0.720 50 K HN 0.495 nan 8.250 nan 0.000 0.450 51 G N 0.275 109.072 108.800 -0.006 0.000 2.421 51 G HA2 -0.184 3.783 3.960 0.011 0.000 0.217 51 G HA3 -0.184 3.783 3.960 0.011 0.000 0.217 51 G C 1.030 175.927 174.900 -0.005 0.000 1.143 51 G CA 0.712 45.809 45.100 -0.005 0.000 0.784 51 G HN 0.297 nan 8.290 nan 0.000 0.541 52 D N 0.185 120.582 120.400 -0.005 0.000 2.301 52 D HA 0.078 4.725 4.640 0.011 0.000 0.206 52 D C 2.543 178.840 176.300 -0.005 0.000 0.979 52 D CA -0.081 53.917 54.000 -0.004 0.000 0.874 52 D CB 0.271 41.070 40.800 -0.003 0.000 0.968 52 D HN 0.308 nan 8.370 nan 0.000 0.510 53 I N 1.047 121.613 120.570 -0.008 0.000 2.127 53 I HA -0.270 3.907 4.170 0.011 0.000 0.241 53 I C 2.401 178.512 176.117 -0.011 0.000 1.075 53 I CA 1.103 62.396 61.300 -0.011 0.000 1.334 53 I CB -0.108 37.883 38.000 -0.015 0.000 1.040 53 I HN -0.068 nan 8.210 nan 0.000 0.405 54 I N 0.184 120.748 120.570 -0.010 0.000 2.353 54 I HA -0.255 3.922 4.170 0.011 0.000 0.248 54 I C 2.749 178.862 176.117 -0.006 0.000 1.119 54 I CA 1.513 62.807 61.300 -0.009 0.000 1.417 54 I CB -0.292 37.702 38.000 -0.009 0.000 1.078 54 I HN 0.326 nan 8.210 nan 0.000 0.421 55 S N -0.250 115.447 115.700 -0.005 0.000 2.383 55 S HA -0.163 4.314 4.470 0.011 0.000 0.227 55 S C 1.985 176.585 174.600 -0.001 0.000 1.026 55 S CA 1.713 59.911 58.200 -0.003 0.000 0.981 55 S CB -0.834 62.365 63.200 -0.002 0.000 0.818 55 S HN 0.347 nan 8.310 nan 0.000 0.472 56 T N 2.307 116.860 114.554 -0.001 0.000 2.777 56 T HA 0.032 4.389 4.350 0.011 0.000 0.266 56 T C 1.735 176.436 174.700 0.002 0.000 1.040 56 T CA 1.474 63.575 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 0.456 nan 8.240 nan 0.000 0.444 57 M N 0.947 120.546 119.600 -0.002 0.000 2.080 57 M HA -0.122 4.365 4.480 0.011 0.000 0.260 57 M C 2.181 178.481 176.300 0.001 0.000 1.068 57 M CA 1.667 56.966 55.300 -0.002 0.000 1.109 57 M CB -0.325 32.269 32.600 -0.011 0.000 1.342 57 M HN 0.084 nan 8.290 nan 0.000 0.405 58 V N 0.838 120.751 119.914 -0.002 0.000 2.343 58 V HA -0.293 3.834 4.120 0.011 0.000 0.247 58 V C 2.428 178.522 176.094 -0.000 0.000 1.051 58 V CA 1.718 64.017 62.300 -0.002 0.000 1.036 58 V CB -0.746 31.075 31.823 -0.003 0.000 0.654 58 V HN 0.576 nan 8.190 nan 0.000 0.451 59 L N 0.293 121.517 121.223 0.001 0.000 1.989 59 L HA -0.141 4.206 4.340 0.011 0.000 0.211 59 L C 2.397 179.270 176.870 0.004 0.000 1.071 59 L CA 2.326 57.168 54.840 0.002 0.000 0.749 59 L CB -0.960 41.102 42.059 0.004 0.000 0.890 59 L HN 0.451 nan 8.230 nan 0.000 0.431 60 G N -1.393 107.412 108.800 0.008 0.000 2.408 60 G HA2 -0.251 3.716 3.960 0.011 0.000 0.217 60 G HA3 -0.251 3.716 3.960 0.011 0.000 0.217 60 G C 1.401 176.307 174.900 0.012 0.000 1.150 60 G CA 0.346 45.454 45.100 0.013 0.000 0.776 60 G HN 0.461 nan 8.290 nan 0.000 0.542 61 Q N 0.116 119.922 119.800 0.010 0.000 2.084 61 Q HA -0.010 4.337 4.340 0.011 0.000 0.202 61 Q C 3.039 179.034 176.000 -0.008 0.000 0.978 61 Q CA 1.119 56.925 55.803 0.005 0.000 0.844 61 Q CB -0.250 28.491 28.738 0.004 0.000 0.898 61 Q HN 0.473 nan 8.270 nan 0.000 0.426 62 A N 0.392 123.207 122.820 -0.009 0.000 1.883 62 A HA -0.175 4.152 4.320 0.011 0.000 0.217 62 A C 2.328 179.896 177.584 -0.026 0.000 1.186 62 A CA 1.571 53.598 52.037 -0.017 0.000 0.624 62 A CB -0.841 18.153 19.000 -0.010 0.000 0.822 62 A HN 0.225 nan 8.150 nan 0.000 0.444 63 V N -0.173 119.731 119.914 -0.017 0.000 2.332 63 V HA -0.263 3.864 4.120 0.011 0.000 0.248 63 V C 2.991 179.062 176.094 -0.038 0.000 1.055 63 V CA 1.971 64.258 62.300 -0.020 0.000 1.038 63 V CB -1.202 30.619 31.823 -0.004 0.000 0.651 63 V HN 0.623 nan 8.190 nan 0.000 0.450 64 A N -0.374 122.429 122.820 -0.028 0.000 2.125 64 A HA -0.214 4.113 4.320 0.011 0.000 0.219 64 A C 2.131 179.678 177.584 -0.061 0.000 1.156 64 A CA 1.755 53.772 52.037 -0.033 0.000 0.671 64 A CB -0.422 18.572 19.000 -0.010 0.000 0.794 64 A HN 0.591 nan 8.150 nan 0.000 0.459 65 E N 0.552 120.710 120.200 -0.071 0.000 2.216 65 E HA -0.108 4.249 4.350 0.011 0.000 0.192 65 E C 2.092 178.587 176.600 -0.175 0.000 0.988 65 E CA 1.208 57.553 56.400 -0.092 0.000 0.834 65 E CB -0.264 29.396 29.700 -0.067 0.000 0.772 65 E HN 0.674 nan 8.360 nan 0.000 0.479 66 S N -0.657 114.900 115.700 -0.239 0.000 2.387 66 S HA -0.251 4.226 4.470 0.011 0.000 0.230 66 S C 2.178 176.232 174.600 -0.910 0.000 1.035 66 S CA 1.847 59.755 58.200 -0.487 0.000 1.014 66 S CB -1.320 61.633 63.200 -0.412 0.000 0.836 66 S HN 0.451 nan 8.310 nan 0.000 0.466 67 T N -1.549 112.655 114.554 -0.583 0.000 2.995 67 T HA 0.207 4.563 4.350 0.011 0.000 0.269 67 T C 1.955 176.545 174.700 -0.183 0.000 1.091 67 T CA 0.942 62.801 62.100 -0.402 0.000 1.128 67 T CB -0.981 67.835 68.868 -0.085 0.000 0.891 67 T HN 0.480 nan 8.240 nan 0.000 0.492 68 G N 1.885 110.588 108.800 -0.161 0.000 2.408 68 G HA2 -0.028 3.939 3.960 0.011 0.000 0.217 68 G HA3 -0.028 3.939 3.960 0.011 0.000 0.217 68 G C 1.457 176.320 174.900 -0.062 0.000 1.150 68 G CA 0.604 45.658 45.100 -0.076 0.000 0.776 68 G HN 0.451 nan 8.290 nan 0.000 0.542 69 I N 0.336 120.832 120.570 -0.124 0.000 2.252 69 I HA -0.080 4.097 4.170 0.011 0.000 0.245 69 I C 2.528 178.681 176.117 0.061 0.000 1.102 69 I CA 0.606 61.874 61.300 -0.053 0.000 1.385 69 I CB -1.301 36.651 38.000 -0.081 0.000 1.064 69 I HN 0.140 nan 8.210 nan 0.000 0.414 70 Y N 1.398 121.705 120.300 0.011 0.000 2.145 70 Y HA -0.160 4.392 4.550 0.004 0.000 0.286 70 Y C 3.015 178.923 175.900 0.013 0.000 1.145 70 Y CA 0.868 58.974 58.100 0.010 0.000 1.148 70 Y CB -1.528 36.937 38.460 0.009 0.000 0.981 70 Y HN 0.105 nan 8.280 nan 0.000 0.507 71 S N 0.129 115.930 115.700 0.169 0.000 2.359 71 S HA -0.182 4.295 4.470 0.011 0.000 0.224 71 S C 2.128 176.775 174.600 0.078 0.000 1.035 71 S CA 1.358 59.618 58.200 0.101 0.000 1.018 71 S CB -0.798 62.442 63.200 0.067 0.000 0.876 71 S HN 0.362 nan 8.310 nan 0.000 0.448 72 L N 1.816 123.079 121.223 0.067 0.000 2.042 72 L HA -0.060 4.287 4.340 0.011 0.000 0.210 72 L C 2.142 179.054 176.870 0.070 0.000 1.076 72 L CA 1.570 56.446 54.840 0.059 0.000 0.749 72 L CB -0.660 41.426 42.059 0.045 0.000 0.893 72 L HN 0.134 nan 8.230 nan 0.000 0.432 73 V N -0.448 119.516 119.914 0.083 0.000 2.358 73 V HA -0.261 3.866 4.120 0.011 0.000 0.246 73 V C 2.502 178.633 176.094 0.061 0.000 1.047 73 V CA 1.491 63.836 62.300 0.076 0.000 1.035 73 V CB -0.525 31.351 31.823 0.087 0.000 0.658 73 V HN 0.355 nan 8.190 nan 0.000 0.452 74 I N 0.707 121.313 120.570 0.060 0.000 2.163 74 I HA -0.229 3.948 4.170 0.011 0.000 0.243 74 I C 2.705 178.846 176.117 0.040 0.000 1.085 74 I CA 2.017 63.342 61.300 0.041 0.000 1.347 74 I CB -1.653 36.375 38.000 0.046 0.000 1.044 74 I HN 0.308 nan 8.210 nan 0.000 0.408 75 A N 0.668 123.517 122.820 0.048 0.000 1.902 75 A HA -0.163 4.164 4.320 0.011 0.000 0.217 75 A C 2.394 180.003 177.584 0.043 0.000 1.181 75 A CA 1.344 53.405 52.037 0.040 0.000 0.623 75 A CB -0.832 18.192 19.000 0.041 0.000 0.818 75 A HN 0.417 nan 8.150 nan 0.000 0.443 76 L N -0.872 120.398 121.223 0.079 0.000 2.217 76 L HA -0.099 4.248 4.340 0.011 0.000 0.211 76 L C 2.390 179.340 176.870 0.134 0.000 1.107 76 L CA 0.690 55.621 54.840 0.151 0.000 0.783 76 L CB -0.400 41.761 42.059 0.169 0.000 0.919 76 L HN 0.382 nan 8.230 nan 0.000 0.442 77 I N -0.235 120.375 120.570 0.067 0.000 2.163 77 I HA -0.318 3.859 4.170 0.011 0.000 0.240 77 I C 2.380 178.496 176.117 -0.002 0.000 1.081 77 I CA 1.367 62.684 61.300 0.028 0.000 1.353 77 I CB -0.175 37.816 38.000 -0.014 0.000 1.054 77 I HN 0.165 nan 8.210 nan 0.000 0.407 78 L N 0.069 121.287 121.223 -0.009 0.000 2.079 78 L HA -0.242 4.105 4.340 0.011 0.000 0.210 78 L C 2.403 179.250 176.870 -0.037 0.000 1.081 78 L CA 1.350 56.185 54.840 -0.009 0.000 0.752 78 L CB -0.498 41.579 42.059 0.030 0.000 0.896 78 L HN 0.302 nan 8.230 nan 0.000 0.433 79 L N -2.404 118.762 121.223 -0.095 0.000 2.162 79 L HA -0.128 4.219 4.340 0.011 0.000 0.205 79 L C 1.828 178.486 176.870 -0.352 0.000 1.086 79 L CA 1.278 55.949 54.840 -0.282 0.000 0.778 79 L CB -0.272 41.486 42.059 -0.501 0.000 0.928 79 L HN 0.240 nan 8.230 nan 0.000 0.446 80 Y N -1.243 119.061 120.300 0.005 0.000 2.430 80 Y HA 0.393 4.935 4.550 -0.013 0.000 0.254 80 Y C 1.113 177.009 175.900 -0.006 0.000 1.088 80 Y CA -0.050 58.051 58.100 0.002 0.000 1.267 80 Y CB 0.791 39.252 38.460 0.002 0.000 1.204 80 Y HN -0.009 nan 8.280 nan 0.000 0.515 81 A N 0.649 123.535 122.820 0.111 0.000 3.176 81 A HA 0.170 4.497 4.320 0.011 0.000 0.265 81 A C -0.762 176.816 177.584 -0.011 0.000 0.936 81 A CA -0.526 51.539 52.037 0.047 0.000 1.033 81 A CB -0.391 18.631 19.000 0.036 0.000 1.158 81 A HN 0.183 nan 8.150 nan 0.000 0.485 82 N N 2.094 120.787 118.700 -0.012 0.000 2.452 82 N HA 0.089 4.836 4.740 0.011 0.000 0.266 82 N C -1.538 173.913 175.510 -0.099 0.000 1.209 82 N CA -0.704 52.316 53.050 -0.050 0.000 0.929 82 N CB 1.311 39.803 38.487 0.009 0.000 1.063 82 N HN 0.242 nan 8.380 nan 0.000 0.472 83 P HA 0.036 nan 4.420 nan 0.000 0.240 83 P C 0.760 177.919 177.300 -0.235 0.000 1.190 83 P CA 0.690 63.616 63.100 -0.290 0.000 0.781 83 P CB 0.084 31.516 31.700 -0.446 0.000 0.931 84 F N 0.435 120.387 119.950 0.004 0.000 2.317 84 F HA -0.070 4.478 4.527 0.034 0.000 0.293 84 F C 2.485 178.286 175.800 0.003 0.000 1.085 84 F CA 0.468 58.469 58.000 0.001 0.000 1.390 84 F CB -0.913 38.087 39.000 -0.000 0.000 1.077 84 F HN -0.290 nan 8.300 nan 0.000 0.517 85 V N -1.284 118.736 119.914 0.178 0.000 2.469 85 V HA -0.149 3.977 4.120 0.011 0.000 0.251 85 V C 2.110 178.248 176.094 0.073 0.000 1.064 85 V CA 2.122 64.487 62.300 0.107 0.000 1.066 85 V CB -1.748 30.121 31.823 0.076 0.000 0.667 85 V HN 0.331 nan 8.190 nan 0.000 0.461 86 G N 0.017 108.852 108.800 0.058 0.000 2.511 86 G HA2 0.038 4.005 3.960 0.011 0.000 0.217 86 G HA3 0.038 4.005 3.960 0.011 0.000 0.217 86 G C 1.434 176.361 174.900 0.043 0.000 1.133 86 G CA 0.543 45.666 45.100 0.039 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.246 121.509 121.223 0.067 0.000 2.552 87 L HA 0.248 4.595 4.340 0.011 0.000 0.227 87 L C 0.702 177.603 176.870 0.052 0.000 1.146 87 L CA -0.105 54.774 54.840 0.066 0.000 0.858 87 L CB -0.204 41.919 42.059 0.106 0.000 0.969 87 L HN 0.093 nan 8.230 nan 0.000 0.451 88 L N 0.594 121.848 121.223 0.052 0.000 2.319 88 L HA 0.406 4.753 4.340 0.011 0.000 0.280 88 L C 1.040 177.923 176.870 0.022 0.000 1.099 88 L CA 0.007 54.867 54.840 0.033 0.000 0.828 88 L CB 0.495 42.576 42.059 0.036 0.000 1.150 88 L HN 0.244 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 3.967 3.960 0.011 0.000 0.244 89 G HA3 0.000 3.967 3.960 0.011 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