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_F 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.485 32.600 -0.192 0.000 1.302 2 D N 2.395 122.829 120.400 0.056 0.000 2.383 2 D HA 0.237 4.877 4.640 -0.001 0.000 0.248 2 D C 0.484 176.835 176.300 0.085 0.000 1.170 2 D CA -0.468 53.577 54.000 0.074 0.000 0.977 2 D CB 0.795 41.649 40.800 0.090 0.000 1.120 2 D HN 0.710 nan 8.370 nan 0.000 0.481 3 M N 0.523 120.163 119.600 0.067 0.000 2.288 3 M HA 0.064 4.544 4.480 -0.001 0.000 0.266 3 M C 1.482 177.832 176.300 0.083 0.000 1.072 3 M CA 0.857 56.193 55.300 0.059 0.000 1.132 3 M CB -0.661 31.964 32.600 0.041 0.000 1.386 3 M HN 0.492 nan 8.290 nan 0.000 0.432 4 L N -0.477 120.801 121.223 0.091 0.000 2.093 4 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 4 L C 2.137 179.096 176.870 0.148 0.000 1.085 4 L CA 1.855 56.747 54.840 0.088 0.000 0.755 4 L CB -1.078 41.013 42.059 0.053 0.000 0.904 4 L HN 0.458 nan 8.230 nan 0.000 0.435 5 F N -0.426 119.524 119.950 0.000 0.000 2.134 5 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 5 F C 2.303 178.100 175.800 -0.004 0.000 1.097 5 F CA 0.913 58.911 58.000 -0.003 0.000 1.264 5 F CB 0.020 39.018 39.000 -0.004 0.000 1.001 5 F HN 0.223 nan 8.300 nan 0.000 0.479 6 A N 0.542 123.478 122.820 0.194 0.000 1.858 6 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 6 A C 2.113 179.750 177.584 0.087 0.000 1.190 6 A CA 1.927 54.004 52.037 0.067 0.000 0.617 6 A CB -0.704 18.307 19.000 0.019 0.000 0.827 6 A HN 0.387 nan 8.150 nan 0.000 0.443 7 K N -0.967 119.489 120.400 0.092 0.000 2.057 7 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 7 K C 2.165 178.814 176.600 0.082 0.000 1.049 7 K CA 1.744 58.078 56.287 0.078 0.000 0.931 7 K CB -0.506 32.033 32.500 0.065 0.000 0.714 7 K HN 0.486 nan 8.250 nan 0.000 0.440 8 T N 1.151 115.765 114.554 0.100 0.000 2.665 8 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 8 T C 1.964 176.719 174.700 0.092 0.000 1.035 8 T CA 1.764 63.912 62.100 0.080 0.000 1.151 8 T CB -0.322 68.579 68.868 0.056 0.000 0.862 8 T HN 0.234 nan 8.240 nan 0.000 0.438 9 V N 0.558 120.558 119.914 0.143 0.000 2.548 9 V HA -0.029 4.090 4.120 -0.001 0.000 0.249 9 V C 2.282 178.399 176.094 0.038 0.000 1.055 9 V CA 1.220 63.583 62.300 0.104 0.000 1.065 9 V CB -0.661 31.247 31.823 0.142 0.000 0.681 9 V HN 0.337 nan 8.190 nan 0.000 0.462 10 V N 0.344 120.276 119.914 0.030 0.000 2.358 10 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 10 V C 2.572 178.698 176.094 0.054 0.000 1.047 10 V CA 2.457 64.759 62.300 0.004 0.000 1.035 10 V CB -0.410 31.429 31.823 0.026 0.000 0.658 10 V HN 0.541 nan 8.190 nan 0.000 0.452 11 L N -0.173 121.090 121.223 0.066 0.000 2.109 11 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 11 L C 2.728 179.621 176.870 0.038 0.000 1.086 11 L CA 1.369 56.245 54.840 0.059 0.000 0.760 11 L CB -0.831 41.254 42.059 0.042 0.000 0.910 11 L HN 0.344 nan 8.230 nan 0.000 0.437 12 A N 0.347 123.185 122.820 0.030 0.000 1.908 12 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 12 A C 2.537 180.131 177.584 0.018 0.000 1.181 12 A CA 1.906 53.955 52.037 0.020 0.000 0.627 12 A CB -0.713 18.299 19.000 0.022 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.817 122.012 122.820 0.015 0.000 1.930 13 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 13 A C 2.427 180.031 177.584 0.032 0.000 1.175 13 A CA 1.964 54.004 52.037 0.005 0.000 0.627 13 A CB -0.807 18.171 19.000 -0.036 0.000 0.815 13 A HN 0.445 nan 8.150 nan 0.000 0.443 14 S N -0.142 115.598 115.700 0.065 0.000 2.368 14 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 14 S C 2.314 176.944 174.600 0.050 0.000 1.030 14 S CA 1.201 59.462 58.200 0.103 0.000 0.999 14 S CB -0.455 62.828 63.200 0.139 0.000 0.844 14 S HN 0.799 nan 8.310 nan 0.000 0.459 15 A N 1.109 123.944 122.820 0.024 0.000 1.883 15 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 15 A C 2.343 179.933 177.584 0.011 0.000 1.186 15 A CA 1.683 53.722 52.037 0.005 0.000 0.624 15 A CB -0.960 18.038 19.000 -0.004 0.000 0.822 15 A HN 0.350 nan 8.150 nan 0.000 0.444 16 V N -0.075 119.848 119.914 0.015 0.000 2.343 16 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 16 V C 2.818 178.925 176.094 0.022 0.000 1.051 16 V CA 1.958 64.267 62.300 0.015 0.000 1.036 16 V CB -1.496 30.334 31.823 0.011 0.000 0.654 16 V HN 0.621 nan 8.190 nan 0.000 0.451 17 G N -0.419 108.401 108.800 0.033 0.000 2.418 17 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.217 17 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.217 17 G C 1.776 176.701 174.900 0.042 0.000 1.158 17 G CA 1.092 46.219 45.100 0.045 0.000 0.771 17 G HN 0.604 nan 8.290 nan 0.000 0.545 18 A N 0.920 123.762 122.820 0.036 0.000 1.877 18 A HA 0.151 4.470 4.320 -0.001 0.000 0.216 18 A C 2.739 180.337 177.584 0.024 0.000 1.186 18 A CA 2.156 54.210 52.037 0.028 0.000 0.620 18 A CB -1.167 17.840 19.000 0.012 0.000 0.822 18 A HN 0.547 nan 8.150 nan 0.000 0.443 19 G N -1.253 107.558 108.800 0.017 0.000 2.422 19 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.218 19 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.218 19 G C 1.556 176.467 174.900 0.019 0.000 1.146 19 G CA 1.664 46.773 45.100 0.016 0.000 0.769 19 G HN 0.439 nan 8.290 nan 0.000 0.547 20 T N 1.676 116.242 114.554 0.021 0.000 2.746 20 T HA 0.020 4.370 4.350 -0.001 0.000 0.267 20 T C 2.826 177.542 174.700 0.026 0.000 1.039 20 T CA 1.434 63.547 62.100 0.022 0.000 1.142 20 T CB -0.384 68.497 68.868 0.022 0.000 0.866 20 T HN 0.371 nan 8.240 nan 0.000 0.444 21 A N 1.947 124.787 122.820 0.032 0.000 1.940 21 A HA -0.090 4.230 4.320 -0.001 0.000 0.219 21 A C 2.205 179.810 177.584 0.036 0.000 1.176 21 A CA 1.353 53.413 52.037 0.039 0.000 0.631 21 A CB -0.583 18.445 19.000 0.046 0.000 0.814 21 A HN 0.346 nan 8.150 nan 0.000 0.446 22 M N -0.519 119.099 119.600 0.030 0.000 2.549 22 M HA 0.040 4.519 4.480 -0.001 0.000 0.260 22 M C 1.779 178.091 176.300 0.020 0.000 1.076 22 M CA 0.727 56.042 55.300 0.025 0.000 1.090 22 M CB -1.091 31.523 32.600 0.023 0.000 1.418 22 M HN 0.438 nan 8.290 nan 0.000 0.486 23 I N 0.423 121.005 120.570 0.019 0.000 2.423 23 I HA -0.247 3.922 4.170 -0.001 0.000 0.254 23 I C 2.501 178.627 176.117 0.015 0.000 1.151 23 I CA 0.895 62.204 61.300 0.016 0.000 1.421 23 I CB -0.549 37.460 38.000 0.015 0.000 1.079 23 I HN 0.229 nan 8.210 nan 0.000 0.431 24 A N 1.081 123.912 122.820 0.019 0.000 2.032 24 A HA -0.193 4.127 4.320 -0.001 0.000 0.221 24 A C 2.392 179.979 177.584 0.005 0.000 1.165 24 A CA 1.808 53.855 52.037 0.016 0.000 0.645 24 A CB -1.357 17.659 19.000 0.026 0.000 0.807 24 A HN 0.490 nan 8.150 nan 0.000 0.453 25 G N -0.171 108.632 108.800 0.005 0.000 2.527 25 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.219 25 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.219 25 G C 1.350 176.250 174.900 -0.001 0.000 1.117 25 G CA 0.926 46.025 45.100 -0.001 0.000 0.759 25 G HN 0.553 nan 8.290 nan 0.000 0.556 26 I N 1.107 121.678 120.570 0.002 0.000 2.226 26 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 26 I C 3.046 179.163 176.117 0.001 0.000 1.100 26 I CA 1.053 62.355 61.300 0.003 0.000 1.374 26 I CB -0.424 37.579 38.000 0.004 0.000 1.057 26 I HN 0.242 nan 8.210 nan 0.000 0.413 27 G N 1.585 110.383 108.800 -0.003 0.000 2.453 27 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.215 27 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.215 27 G C -0.527 174.368 174.900 -0.007 0.000 1.201 27 G CA 0.735 45.831 45.100 -0.007 0.000 0.784 27 G HN 0.294 nan 8.290 nan 0.000 0.545 28 P HA -0.066 nan 4.420 nan 0.000 0.216 28 P C 2.106 179.406 177.300 0.000 0.000 1.150 28 P CA 1.760 64.852 63.100 -0.014 0.000 0.843 28 P CB -0.452 31.231 31.700 -0.029 0.000 0.787 29 G N -0.436 108.366 108.800 0.002 0.000 2.418 29 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 29 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 29 G C 1.602 176.515 174.900 0.021 0.000 1.158 29 G CA 0.808 45.914 45.100 0.010 0.000 0.771 29 G HN 0.161 nan 8.290 nan 0.000 0.545 30 V N 1.417 121.343 119.914 0.020 0.000 2.244 30 V HA -0.033 4.087 4.120 -0.001 0.000 0.244 30 V C 3.141 179.268 176.094 0.054 0.000 1.042 30 V CA 2.115 64.434 62.300 0.031 0.000 1.006 30 V CB -1.155 30.677 31.823 0.015 0.000 0.641 30 V HN 0.425 nan 8.190 nan 0.000 0.446 31 G N -1.163 107.659 108.800 0.038 0.000 2.402 31 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 31 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 31 G C 1.507 176.466 174.900 0.099 0.000 1.162 31 G CA 0.698 45.832 45.100 0.057 0.000 0.777 31 G HN 0.554 nan 8.290 nan 0.000 0.539 32 Q N 0.022 119.856 119.800 0.058 0.000 2.167 32 Q HA 0.006 4.345 4.340 -0.001 0.000 0.202 32 Q C 2.798 178.828 176.000 0.051 0.000 0.970 32 Q CA 0.896 56.727 55.803 0.048 0.000 0.855 32 Q CB -0.243 28.507 28.738 0.020 0.000 0.911 32 Q HN 0.461 nan 8.270 nan 0.000 0.438 33 G N 0.082 108.917 108.800 0.058 0.000 2.408 33 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 33 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 33 G C 1.157 176.090 174.900 0.054 0.000 1.150 33 G CA 0.578 45.705 45.100 0.045 0.000 0.776 33 G HN 0.360 nan 8.290 nan 0.000 0.542 34 Y N 2.038 122.335 120.300 -0.005 0.000 2.097 34 Y HA -0.090 4.460 4.550 -0.000 0.000 0.282 34 Y C 2.952 178.849 175.900 -0.005 0.000 1.152 34 Y CA 1.852 59.950 58.100 -0.004 0.000 1.136 34 Y CB -0.474 37.984 38.460 -0.004 0.000 0.975 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 A N 0.582 123.445 122.820 0.071 0.000 1.940 35 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 35 A C 2.406 179.935 177.584 -0.091 0.000 1.176 35 A CA 2.154 54.182 52.037 -0.015 0.000 0.631 35 A CB -1.577 17.460 19.000 0.061 0.000 0.814 35 A HN 0.674 nan 8.150 nan 0.000 0.446 36 A N -0.615 122.168 122.820 -0.062 0.000 1.933 36 A HA 0.147 4.467 4.320 -0.001 0.000 0.218 36 A C 2.401 179.926 177.584 -0.099 0.000 1.175 36 A CA 1.869 53.869 52.037 -0.062 0.000 0.628 36 A CB -1.315 17.665 19.000 -0.033 0.000 0.814 36 A HN 0.724 nan 8.150 nan 0.000 0.444 37 G N -0.108 108.603 108.800 -0.148 0.000 2.418 37 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.217 37 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.217 37 G C 1.577 176.352 174.900 -0.207 0.000 1.158 37 G CA 1.032 46.030 45.100 -0.169 0.000 0.771 37 G HN 0.397 nan 8.290 nan 0.000 0.545 38 K N 1.126 121.336 120.400 -0.316 0.000 2.097 38 K HA 0.063 4.382 4.320 -0.001 0.000 0.206 38 K C 2.812 179.331 176.600 -0.134 0.000 1.049 38 K CA 1.159 57.295 56.287 -0.253 0.000 0.933 38 K CB -0.884 31.430 32.500 -0.310 0.000 0.717 38 K HN 0.274 nan 8.250 nan 0.000 0.442 39 A N 1.115 123.869 122.820 -0.110 0.000 1.933 39 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 39 A C 2.542 180.092 177.584 -0.056 0.000 1.175 39 A CA 1.552 53.550 52.037 -0.065 0.000 0.628 39 A CB -0.652 18.318 19.000 -0.050 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N 0.052 119.928 119.914 -0.064 0.000 2.261 40 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 40 V C 2.554 178.621 176.094 -0.046 0.000 1.047 40 V CA 2.392 64.662 62.300 -0.050 0.000 1.015 40 V CB -0.735 31.058 31.823 -0.051 0.000 0.642 40 V HN 0.821 nan 8.190 nan 0.000 0.446 41 E N 0.157 120.321 120.200 -0.059 0.000 2.070 41 E HA -0.250 4.100 4.350 -0.001 0.000 0.197 41 E C 2.284 178.860 176.600 -0.039 0.000 1.004 41 E CA 1.997 58.366 56.400 -0.051 0.000 0.805 41 E CB -0.184 29.475 29.700 -0.068 0.000 0.744 41 E HN 0.575 nan 8.360 nan 0.000 0.451 42 S N 0.076 115.751 115.700 -0.042 0.000 2.368 42 S HA -0.142 4.328 4.470 -0.001 0.000 0.224 42 S C 2.100 176.686 174.600 -0.023 0.000 1.029 42 S CA 1.258 59.440 58.200 -0.030 0.000 0.988 42 S CB -0.152 63.030 63.200 -0.030 0.000 0.838 42 S HN 0.460 nan 8.310 nan 0.000 0.462 43 V N 0.045 119.944 119.914 -0.025 0.000 2.970 43 V HA 0.150 4.269 4.120 -0.001 0.000 0.260 43 V C 2.136 178.220 176.094 -0.017 0.000 1.100 43 V CA 1.118 63.407 62.300 -0.019 0.000 1.122 43 V CB -1.305 30.506 31.823 -0.019 0.000 0.721 43 V HN 0.389 nan 8.190 nan 0.000 0.483 44 A N 0.779 123.588 122.820 -0.019 0.000 1.929 44 A HA -0.045 4.275 4.320 -0.001 0.000 0.216 44 A C 2.429 180.005 177.584 -0.013 0.000 1.176 44 A CA 1.628 53.655 52.037 -0.016 0.000 0.628 44 A CB -0.474 18.515 19.000 -0.017 0.000 0.816 44 A HN 0.502 nan 8.150 nan 0.000 0.444 45 R N -0.675 119.817 120.500 -0.014 0.000 2.153 45 R HA 0.042 4.382 4.340 -0.001 0.000 0.218 45 R C 0.130 176.424 176.300 -0.010 0.000 1.072 45 R CA 1.056 57.149 56.100 -0.012 0.000 0.990 45 R CB 0.129 30.422 30.300 -0.012 0.000 0.889 45 R HN 0.570 nan 8.270 nan 0.000 0.452 46 Q N -0.648 119.146 119.800 -0.011 0.000 3.394 46 Q HA 0.189 4.528 4.340 -0.001 0.000 0.285 46 Q C -2.303 173.691 176.000 -0.009 0.000 0.866 46 Q CA -1.556 54.242 55.803 -0.009 0.000 0.844 46 Q CB 1.827 30.560 28.738 -0.009 0.000 1.472 46 Q HN 0.123 nan 8.270 nan 0.000 0.401 47 P HA -0.259 nan 4.420 nan 0.000 0.217 47 P C 0.752 178.048 177.300 -0.007 0.000 1.148 47 P CA 1.698 64.793 63.100 -0.008 0.000 0.834 47 P CB 0.313 32.008 31.700 -0.007 0.000 0.783 48 E N 0.730 120.927 120.200 -0.006 0.000 2.204 48 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 48 E C 1.784 178.381 176.600 -0.005 0.000 0.990 48 E CA 1.408 57.805 56.400 -0.005 0.000 0.821 48 E CB -1.492 28.206 29.700 -0.004 0.000 0.750 48 E HN 0.251 nan 8.360 nan 0.000 0.477 49 A N 0.741 123.558 122.820 -0.006 0.000 2.370 49 A HA 0.104 4.423 4.320 -0.001 0.000 0.238 49 A C 1.704 179.283 177.584 -0.007 0.000 1.289 49 A CA 0.007 52.040 52.037 -0.006 0.000 0.885 49 A CB -0.391 18.605 19.000 -0.007 0.000 0.961 49 A HN 0.104 nan 8.150 nan 0.000 0.499 50 K N 0.054 120.449 120.400 -0.008 0.000 2.211 50 K HA -0.100 4.220 4.320 -0.001 0.000 0.203 50 K C 1.920 178.515 176.600 -0.007 0.000 1.050 50 K CA 1.186 57.468 56.287 -0.009 0.000 0.945 50 K CB -0.252 32.243 32.500 -0.009 0.000 0.732 50 K HN 0.469 nan 8.250 nan 0.000 0.451 51 G N 1.267 110.064 108.800 -0.006 0.000 2.464 51 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.214 51 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.214 51 G C 1.067 175.964 174.900 -0.004 0.000 1.218 51 G CA 0.897 45.994 45.100 -0.005 0.000 0.794 51 G HN 0.273 nan 8.290 nan 0.000 0.542 52 D N 0.533 120.931 120.400 -0.004 0.000 2.158 52 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 52 D C 2.511 178.808 176.300 -0.004 0.000 0.995 52 D CA 0.591 54.589 54.000 -0.003 0.000 0.846 52 D CB -0.166 40.633 40.800 -0.003 0.000 0.941 52 D HN 0.365 nan 8.370 nan 0.000 0.456 53 I N 0.380 120.946 120.570 -0.007 0.000 2.142 53 I HA -0.240 3.929 4.170 -0.001 0.000 0.240 53 I C 2.435 178.545 176.117 -0.010 0.000 1.078 53 I CA 0.849 62.142 61.300 -0.010 0.000 1.343 53 I CB -0.088 37.903 38.000 -0.015 0.000 1.046 53 I HN -0.047 nan 8.210 nan 0.000 0.405 54 I N 0.209 120.773 120.570 -0.010 0.000 2.252 54 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 54 I C 2.760 178.873 176.117 -0.006 0.000 1.102 54 I CA 1.537 62.832 61.300 -0.009 0.000 1.385 54 I CB -0.284 37.710 38.000 -0.009 0.000 1.064 54 I HN 0.320 nan 8.210 nan 0.000 0.414 55 S N -0.259 115.438 115.700 -0.004 0.000 2.383 55 S HA -0.169 4.301 4.470 -0.001 0.000 0.227 55 S C 1.995 176.595 174.600 -0.001 0.000 1.026 55 S CA 1.760 59.959 58.200 -0.002 0.000 0.981 55 S CB -0.817 62.382 63.200 -0.001 0.000 0.818 55 S HN 0.347 nan 8.310 nan 0.000 0.472 56 T N 2.313 116.867 114.554 -0.001 0.000 2.777 56 T HA 0.023 4.372 4.350 -0.001 0.000 0.266 56 T C 1.734 176.435 174.700 0.003 0.000 1.040 56 T CA 1.497 63.598 62.100 0.002 0.000 1.141 56 T CB -0.420 68.450 68.868 0.003 0.000 0.868 56 T HN 0.469 nan 8.240 nan 0.000 0.444 57 M N 0.935 120.535 119.600 -0.001 0.000 2.080 57 M HA -0.122 4.358 4.480 -0.001 0.000 0.260 57 M C 2.177 178.477 176.300 0.001 0.000 1.068 57 M CA 1.686 56.985 55.300 -0.002 0.000 1.109 57 M CB -0.330 32.264 32.600 -0.010 0.000 1.342 57 M HN 0.086 nan 8.290 nan 0.000 0.405 58 V N 0.861 120.774 119.914 -0.001 0.000 2.343 58 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 58 V C 2.440 178.533 176.094 -0.000 0.000 1.051 58 V CA 1.702 64.001 62.300 -0.002 0.000 1.036 58 V CB -0.743 31.078 31.823 -0.003 0.000 0.654 58 V HN 0.574 nan 8.190 nan 0.000 0.451 59 L N 0.279 121.503 121.223 0.002 0.000 2.012 59 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 59 L C 2.401 179.273 176.870 0.004 0.000 1.073 59 L CA 2.287 57.129 54.840 0.003 0.000 0.748 59 L CB -0.935 41.127 42.059 0.004 0.000 0.891 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.430 107.375 108.800 0.008 0.000 2.408 60 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 60 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 60 G C 1.401 176.307 174.900 0.011 0.000 1.150 60 G CA 0.328 45.436 45.100 0.013 0.000 0.776 60 G HN 0.454 nan 8.290 nan 0.000 0.542 61 Q N 0.101 119.906 119.800 0.009 0.000 2.124 61 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 61 Q C 3.030 179.025 176.000 -0.009 0.000 0.977 61 Q CA 1.104 56.909 55.803 0.004 0.000 0.850 61 Q CB -0.239 28.501 28.738 0.003 0.000 0.901 61 Q HN 0.472 nan 8.270 nan 0.000 0.429 62 A N 0.364 123.178 122.820 -0.010 0.000 1.883 62 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 62 A C 2.321 179.889 177.584 -0.027 0.000 1.186 62 A CA 1.540 53.567 52.037 -0.017 0.000 0.624 62 A CB -0.819 18.175 19.000 -0.010 0.000 0.822 62 A HN 0.224 nan 8.150 nan 0.000 0.444 63 V N -0.148 119.755 119.914 -0.018 0.000 2.332 63 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 63 V C 2.995 179.064 176.094 -0.041 0.000 1.055 63 V CA 1.972 64.259 62.300 -0.022 0.000 1.038 63 V CB -1.230 30.590 31.823 -0.005 0.000 0.651 63 V HN 0.620 nan 8.190 nan 0.000 0.450 64 A N -0.356 122.446 122.820 -0.030 0.000 2.125 64 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 64 A C 2.135 179.679 177.584 -0.066 0.000 1.156 64 A CA 1.780 53.795 52.037 -0.037 0.000 0.671 64 A CB -0.429 18.564 19.000 -0.012 0.000 0.794 64 A HN 0.586 nan 8.150 nan 0.000 0.459 65 E N 0.551 120.706 120.200 -0.075 0.000 2.216 65 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 65 E C 2.103 178.594 176.600 -0.181 0.000 0.988 65 E CA 1.209 57.552 56.400 -0.095 0.000 0.834 65 E CB -0.271 29.388 29.700 -0.068 0.000 0.772 65 E HN 0.679 nan 8.360 nan 0.000 0.479 66 S N -0.657 114.894 115.700 -0.248 0.000 2.374 66 S HA -0.253 4.216 4.470 -0.001 0.000 0.227 66 S C 2.180 176.219 174.600 -0.934 0.000 1.037 66 S CA 1.880 59.781 58.200 -0.498 0.000 1.024 66 S CB -1.343 61.602 63.200 -0.426 0.000 0.861 66 S HN 0.449 nan 8.310 nan 0.000 0.456 67 T N -1.496 112.684 114.554 -0.624 0.000 2.995 67 T HA 0.198 4.548 4.350 -0.001 0.000 0.269 67 T C 1.959 176.535 174.700 -0.206 0.000 1.091 67 T CA 0.961 62.790 62.100 -0.452 0.000 1.128 67 T CB -1.019 67.784 68.868 -0.108 0.000 0.891 67 T HN 0.488 nan 8.240 nan 0.000 0.492 68 G N 1.855 110.551 108.800 -0.174 0.000 2.408 68 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.217 68 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.217 68 G C 1.450 176.312 174.900 -0.063 0.000 1.150 68 G CA 0.586 45.637 45.100 -0.081 0.000 0.776 68 G HN 0.444 nan 8.290 nan 0.000 0.542 69 I N 0.364 120.861 120.570 -0.122 0.000 2.252 69 I HA -0.078 4.092 4.170 -0.001 0.000 0.245 69 I C 2.533 178.696 176.117 0.077 0.000 1.102 69 I CA 0.546 61.819 61.300 -0.044 0.000 1.385 69 I CB -1.303 36.656 38.000 -0.067 0.000 1.064 69 I HN 0.141 nan 8.210 nan 0.000 0.414 70 Y N 1.299 121.606 120.300 0.011 0.000 2.128 70 Y HA -0.162 4.387 4.550 -0.001 0.000 0.284 70 Y C 3.019 178.926 175.900 0.013 0.000 1.154 70 Y CA 0.852 58.958 58.100 0.010 0.000 1.149 70 Y CB -1.541 36.924 38.460 0.009 0.000 0.976 70 Y HN 0.102 nan 8.280 nan 0.000 0.505 71 S N 0.107 115.911 115.700 0.173 0.000 2.359 71 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 71 S C 2.136 176.784 174.600 0.080 0.000 1.035 71 S CA 1.338 59.600 58.200 0.102 0.000 1.018 71 S CB -0.788 62.451 63.200 0.066 0.000 0.876 71 S HN 0.363 nan 8.310 nan 0.000 0.448 72 L N 1.812 123.076 121.223 0.069 0.000 2.042 72 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 72 L C 2.134 179.046 176.870 0.071 0.000 1.076 72 L CA 1.605 56.480 54.840 0.060 0.000 0.749 72 L CB -0.692 41.394 42.059 0.046 0.000 0.893 72 L HN 0.139 nan 8.230 nan 0.000 0.432 73 V N -0.382 119.583 119.914 0.085 0.000 2.358 73 V HA -0.263 3.857 4.120 -0.001 0.000 0.246 73 V C 2.511 178.641 176.094 0.060 0.000 1.047 73 V CA 1.538 63.884 62.300 0.076 0.000 1.035 73 V CB -0.533 31.343 31.823 0.088 0.000 0.658 73 V HN 0.363 nan 8.190 nan 0.000 0.452 74 I N 0.709 121.315 120.570 0.060 0.000 2.226 74 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 74 I C 2.716 178.855 176.117 0.037 0.000 1.100 74 I CA 2.010 63.334 61.300 0.040 0.000 1.374 74 I CB -1.656 36.371 38.000 0.045 0.000 1.057 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 A N 0.780 123.628 122.820 0.046 0.000 1.902 75 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 75 A C 2.395 180.002 177.584 0.039 0.000 1.181 75 A CA 1.338 53.397 52.037 0.037 0.000 0.623 75 A CB -0.828 18.195 19.000 0.039 0.000 0.818 75 A HN 0.414 nan 8.150 nan 0.000 0.443 76 L N -0.847 120.421 121.223 0.075 0.000 2.217 76 L HA -0.093 4.247 4.340 -0.001 0.000 0.211 76 L C 2.387 179.333 176.870 0.127 0.000 1.107 76 L CA 0.660 55.587 54.840 0.144 0.000 0.783 76 L CB -0.386 41.773 42.059 0.167 0.000 0.919 76 L HN 0.384 nan 8.230 nan 0.000 0.442 77 I N -0.246 120.360 120.570 0.060 0.000 2.163 77 I HA -0.320 3.850 4.170 -0.001 0.000 0.240 77 I C 2.383 178.492 176.117 -0.015 0.000 1.081 77 I CA 1.376 62.688 61.300 0.019 0.000 1.353 77 I CB -0.170 37.817 38.000 -0.021 0.000 1.054 77 I HN 0.172 nan 8.210 nan 0.000 0.407 78 L N 0.123 121.333 121.223 -0.022 0.000 2.079 78 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 78 L C 2.400 179.240 176.870 -0.050 0.000 1.081 78 L CA 1.366 56.191 54.840 -0.025 0.000 0.752 78 L CB -0.482 41.588 42.059 0.018 0.000 0.896 78 L HN 0.305 nan 8.230 nan 0.000 0.433 79 L N -2.503 118.657 121.223 -0.104 0.000 2.162 79 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 79 L C 1.796 178.447 176.870 -0.365 0.000 1.086 79 L CA 1.235 55.900 54.840 -0.292 0.000 0.778 79 L CB -0.300 41.452 42.059 -0.511 0.000 0.928 79 L HN 0.229 nan 8.230 nan 0.000 0.446 80 Y N -1.126 119.173 120.300 -0.001 0.000 2.423 80 Y HA 0.405 4.955 4.550 -0.001 0.000 0.257 80 Y C 1.122 177.015 175.900 -0.012 0.000 1.087 80 Y CA -0.070 58.027 58.100 -0.004 0.000 1.258 80 Y CB 0.816 39.275 38.460 -0.002 0.000 1.237 80 Y HN -0.006 nan 8.280 nan 0.000 0.517 81 A N 0.686 123.569 122.820 0.105 0.000 3.176 81 A HA 0.161 4.480 4.320 -0.001 0.000 0.265 81 A C -0.762 176.807 177.584 -0.024 0.000 0.936 81 A CA -0.527 51.534 52.037 0.040 0.000 1.033 81 A CB -0.403 18.615 19.000 0.029 0.000 1.158 81 A HN 0.206 nan 8.150 nan 0.000 0.485 82 N N 2.146 120.829 118.700 -0.027 0.000 2.438 82 N HA 0.078 4.817 4.740 -0.001 0.000 0.267 82 N C -1.519 173.912 175.510 -0.131 0.000 1.222 82 N CA -0.647 52.356 53.050 -0.078 0.000 0.930 82 N CB 1.285 39.764 38.487 -0.013 0.000 1.083 82 N HN 0.252 nan 8.380 nan 0.000 0.476 83 P HA 0.027 nan 4.420 nan 0.000 0.240 83 P C 0.758 177.906 177.300 -0.253 0.000 1.190 83 P CA 0.677 63.587 63.100 -0.316 0.000 0.781 83 P CB 0.083 31.514 31.700 -0.448 0.000 0.931 84 F N 0.510 120.463 119.950 0.006 0.000 2.317 84 F HA -0.076 4.451 4.527 -0.001 0.000 0.293 84 F C 2.496 178.299 175.800 0.005 0.000 1.085 84 F CA 0.476 58.478 58.000 0.004 0.000 1.390 84 F CB -0.868 38.134 39.000 0.003 0.000 1.077 84 F HN -0.291 nan 8.300 nan 0.000 0.517 85 V N -1.298 118.720 119.914 0.174 0.000 2.469 85 V HA -0.157 3.962 4.120 -0.001 0.000 0.251 85 V C 2.129 178.268 176.094 0.074 0.000 1.064 85 V CA 2.097 64.462 62.300 0.108 0.000 1.066 85 V CB -1.781 30.087 31.823 0.074 0.000 0.667 85 V HN 0.336 nan 8.190 nan 0.000 0.461 86 G N 0.020 108.855 108.800 0.058 0.000 2.511 86 G HA2 0.033 3.992 3.960 -0.001 0.000 0.217 86 G HA3 0.033 3.992 3.960 -0.001 0.000 0.217 86 G C 1.439 176.367 174.900 0.046 0.000 1.133 86 G CA 0.539 45.663 45.100 0.040 0.000 0.792 86 G HN 0.545 nan 8.290 nan 0.000 0.539 87 L N 0.238 121.504 121.223 0.071 0.000 2.552 87 L HA 0.250 4.590 4.340 -0.001 0.000 0.227 87 L C 0.708 177.611 176.870 0.055 0.000 1.146 87 L CA -0.117 54.765 54.840 0.070 0.000 0.858 87 L CB -0.187 41.938 42.059 0.110 0.000 0.969 87 L HN 0.093 nan 8.230 nan 0.000 0.451 88 L N 0.576 121.832 121.223 0.055 0.000 2.319 88 L HA 0.399 4.739 4.340 -0.001 0.000 0.280 88 L C 1.046 177.932 176.870 0.026 0.000 1.099 88 L CA 0.006 54.869 54.840 0.038 0.000 0.828 88 L CB 0.513 42.598 42.059 0.043 0.000 1.150 88 L HN 0.244 nan 8.230 nan 0.000 0.442 89 G N 0.000 108.809 108.800 0.015 0.000 5.446 89 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 89 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 89 G CA 0.000 45.106 45.100 0.011 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925