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_G 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.203 0.000 1.302 2 D N 2.479 122.911 120.400 0.053 0.000 2.383 2 D HA 0.225 4.865 4.640 -0.000 0.000 0.248 2 D C 0.472 176.819 176.300 0.078 0.000 1.170 2 D CA -0.458 53.584 54.000 0.070 0.000 0.977 2 D CB 0.804 41.656 40.800 0.086 0.000 1.120 2 D HN 0.727 nan 8.370 nan 0.000 0.481 3 M N 0.499 120.137 119.600 0.063 0.000 2.288 3 M HA 0.057 4.537 4.480 -0.000 0.000 0.266 3 M C 1.505 177.852 176.300 0.080 0.000 1.072 3 M CA 0.846 56.179 55.300 0.055 0.000 1.132 3 M CB -0.663 31.960 32.600 0.039 0.000 1.386 3 M HN 0.484 nan 8.290 nan 0.000 0.432 4 L N -0.439 120.839 121.223 0.091 0.000 2.093 4 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 4 L C 2.136 179.100 176.870 0.156 0.000 1.085 4 L CA 1.862 56.756 54.840 0.091 0.000 0.755 4 L CB -1.093 41.000 42.059 0.057 0.000 0.904 4 L HN 0.464 nan 8.230 nan 0.000 0.435 5 F N -0.377 119.572 119.950 -0.002 0.000 2.134 5 F HA -0.243 4.285 4.527 0.000 0.000 0.299 5 F C 2.302 178.098 175.800 -0.007 0.000 1.097 5 F CA 0.884 58.881 58.000 -0.005 0.000 1.264 5 F CB 0.024 39.021 39.000 -0.006 0.000 1.001 5 F HN 0.234 nan 8.300 nan 0.000 0.479 6 A N 0.592 123.514 122.820 0.168 0.000 1.858 6 A HA -0.239 4.080 4.320 -0.000 0.000 0.216 6 A C 2.117 179.745 177.584 0.073 0.000 1.190 6 A CA 1.932 53.995 52.037 0.044 0.000 0.617 6 A CB -0.705 18.298 19.000 0.005 0.000 0.827 6 A HN 0.388 nan 8.150 nan 0.000 0.443 7 K N -0.959 119.492 120.400 0.085 0.000 2.057 7 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 7 K C 2.165 178.812 176.600 0.079 0.000 1.049 7 K CA 1.742 58.073 56.287 0.073 0.000 0.931 7 K CB -0.524 32.014 32.500 0.063 0.000 0.714 7 K HN 0.492 nan 8.250 nan 0.000 0.440 8 T N 1.216 115.831 114.554 0.102 0.000 2.665 8 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 8 T C 1.969 176.725 174.700 0.093 0.000 1.035 8 T CA 1.768 63.919 62.100 0.085 0.000 1.151 8 T CB -0.350 68.561 68.868 0.071 0.000 0.862 8 T HN 0.227 nan 8.240 nan 0.000 0.438 9 V N 0.650 120.649 119.914 0.142 0.000 2.548 9 V HA -0.035 4.084 4.120 -0.000 0.000 0.249 9 V C 2.286 178.396 176.094 0.026 0.000 1.055 9 V CA 1.242 63.601 62.300 0.098 0.000 1.065 9 V CB -0.640 31.263 31.823 0.133 0.000 0.681 9 V HN 0.342 nan 8.190 nan 0.000 0.462 10 V N 0.313 120.235 119.914 0.014 0.000 2.358 10 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 10 V C 2.560 178.672 176.094 0.031 0.000 1.047 10 V CA 2.444 64.731 62.300 -0.022 0.000 1.035 10 V CB -0.397 31.425 31.823 -0.001 0.000 0.658 10 V HN 0.541 nan 8.190 nan 0.000 0.452 11 L N -0.205 121.050 121.223 0.053 0.000 2.109 11 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 11 L C 2.726 179.615 176.870 0.031 0.000 1.086 11 L CA 1.358 56.229 54.840 0.052 0.000 0.760 11 L CB -0.820 41.263 42.059 0.039 0.000 0.910 11 L HN 0.348 nan 8.230 nan 0.000 0.437 12 A N 0.336 123.170 122.820 0.025 0.000 1.908 12 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 12 A C 2.529 180.120 177.584 0.012 0.000 1.181 12 A CA 1.883 53.930 52.037 0.015 0.000 0.627 12 A CB -0.687 18.323 19.000 0.018 0.000 0.818 12 A HN 0.402 nan 8.150 nan 0.000 0.445 13 A N -0.784 122.039 122.820 0.005 0.000 1.930 13 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 13 A C 2.418 180.014 177.584 0.020 0.000 1.175 13 A CA 1.927 53.960 52.037 -0.007 0.000 0.627 13 A CB -0.778 18.191 19.000 -0.051 0.000 0.815 13 A HN 0.446 nan 8.150 nan 0.000 0.443 14 S N -0.050 115.681 115.700 0.050 0.000 2.368 14 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 14 S C 2.316 176.946 174.600 0.050 0.000 1.030 14 S CA 1.195 59.452 58.200 0.095 0.000 0.999 14 S CB -0.462 62.819 63.200 0.135 0.000 0.844 14 S HN 0.799 nan 8.310 nan 0.000 0.459 15 A N 1.129 123.963 122.820 0.024 0.000 1.883 15 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 15 A C 2.350 179.941 177.584 0.012 0.000 1.186 15 A CA 1.667 53.708 52.037 0.007 0.000 0.624 15 A CB -0.973 18.026 19.000 -0.002 0.000 0.822 15 A HN 0.346 nan 8.150 nan 0.000 0.444 16 V N -0.105 119.818 119.914 0.014 0.000 2.343 16 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 16 V C 2.812 178.919 176.094 0.021 0.000 1.051 16 V CA 1.973 64.282 62.300 0.014 0.000 1.036 16 V CB -1.432 30.397 31.823 0.010 0.000 0.654 16 V HN 0.628 nan 8.190 nan 0.000 0.451 17 G N -0.483 108.336 108.800 0.032 0.000 2.418 17 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 17 G C 1.776 176.702 174.900 0.044 0.000 1.158 17 G CA 1.078 46.204 45.100 0.044 0.000 0.771 17 G HN 0.603 nan 8.290 nan 0.000 0.545 18 A N 0.937 123.781 122.820 0.040 0.000 1.858 18 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 18 A C 2.742 180.343 177.584 0.029 0.000 1.190 18 A CA 2.166 54.224 52.037 0.034 0.000 0.617 18 A CB -1.184 17.828 19.000 0.021 0.000 0.827 18 A HN 0.548 nan 8.150 nan 0.000 0.443 19 G N -1.263 107.550 108.800 0.022 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 1.558 176.470 174.900 0.021 0.000 1.146 19 G CA 1.672 46.783 45.100 0.019 0.000 0.769 19 G HN 0.439 nan 8.290 nan 0.000 0.547 20 T N 1.680 116.247 114.554 0.022 0.000 2.746 20 T HA 0.015 4.365 4.350 -0.000 0.000 0.267 20 T C 2.826 177.543 174.700 0.027 0.000 1.039 20 T CA 1.450 63.564 62.100 0.023 0.000 1.142 20 T CB -0.392 68.489 68.868 0.023 0.000 0.866 20 T HN 0.373 nan 8.240 nan 0.000 0.444 21 A N 1.908 124.749 122.820 0.034 0.000 1.940 21 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 21 A C 2.195 179.801 177.584 0.037 0.000 1.176 21 A CA 1.352 53.413 52.037 0.041 0.000 0.631 21 A CB -0.581 18.448 19.000 0.049 0.000 0.814 21 A HN 0.339 nan 8.150 nan 0.000 0.446 22 M N -0.532 119.087 119.600 0.031 0.000 2.549 22 M HA 0.043 4.523 4.480 -0.000 0.000 0.260 22 M C 1.767 178.079 176.300 0.020 0.000 1.076 22 M CA 0.709 56.024 55.300 0.026 0.000 1.090 22 M CB -1.114 31.501 32.600 0.024 0.000 1.418 22 M HN 0.439 nan 8.290 nan 0.000 0.486 23 I N 0.362 120.944 120.570 0.020 0.000 2.454 23 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 23 I C 2.486 178.611 176.117 0.014 0.000 1.156 23 I CA 0.877 62.187 61.300 0.016 0.000 1.433 23 I CB -0.549 37.460 38.000 0.015 0.000 1.082 23 I HN 0.225 nan 8.210 nan 0.000 0.432 24 A N 1.071 123.902 122.820 0.018 0.000 2.032 24 A HA -0.188 4.131 4.320 -0.000 0.000 0.221 24 A C 2.395 179.981 177.584 0.004 0.000 1.165 24 A CA 1.792 53.838 52.037 0.015 0.000 0.645 24 A CB -1.362 17.654 19.000 0.026 0.000 0.807 24 A HN 0.489 nan 8.150 nan 0.000 0.453 25 G N -0.184 108.618 108.800 0.003 0.000 2.527 25 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 25 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 25 G C 1.347 176.246 174.900 -0.002 0.000 1.117 25 G CA 0.922 46.020 45.100 -0.003 0.000 0.759 25 G HN 0.550 nan 8.290 nan 0.000 0.556 26 I N 1.111 121.682 120.570 0.001 0.000 2.226 26 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 26 I C 3.044 179.161 176.117 -0.001 0.000 1.100 26 I CA 1.039 62.340 61.300 0.002 0.000 1.374 26 I CB -0.394 37.608 38.000 0.003 0.000 1.057 26 I HN 0.240 nan 8.210 nan 0.000 0.413 27 G N 1.547 110.344 108.800 -0.004 0.000 2.453 27 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.215 27 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.215 27 G C -0.526 174.369 174.900 -0.009 0.000 1.201 27 G CA 0.755 45.850 45.100 -0.008 0.000 0.784 27 G HN 0.293 nan 8.290 nan 0.000 0.545 28 P HA -0.060 nan 4.420 nan 0.000 0.216 28 P C 2.110 179.410 177.300 -0.001 0.000 1.150 28 P CA 1.745 64.836 63.100 -0.015 0.000 0.843 28 P CB -0.432 31.250 31.700 -0.029 0.000 0.787 29 G N -0.430 108.370 108.800 0.001 0.000 2.418 29 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 29 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 29 G C 1.596 176.508 174.900 0.020 0.000 1.158 29 G CA 0.837 45.942 45.100 0.009 0.000 0.771 29 G HN 0.157 nan 8.290 nan 0.000 0.545 30 V N 1.427 121.352 119.914 0.018 0.000 2.244 30 V HA -0.039 4.081 4.120 -0.000 0.000 0.244 30 V C 3.142 179.266 176.094 0.050 0.000 1.042 30 V CA 2.127 64.444 62.300 0.028 0.000 1.006 30 V CB -1.170 30.659 31.823 0.010 0.000 0.641 30 V HN 0.427 nan 8.190 nan 0.000 0.446 31 G N -1.199 107.621 108.800 0.033 0.000 2.402 31 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.216 31 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.216 31 G C 1.510 176.469 174.900 0.098 0.000 1.162 31 G CA 0.694 45.824 45.100 0.050 0.000 0.777 31 G HN 0.553 nan 8.290 nan 0.000 0.539 32 Q N 0.014 119.849 119.800 0.059 0.000 2.167 32 Q HA 0.007 4.346 4.340 -0.000 0.000 0.202 32 Q C 2.796 178.829 176.000 0.056 0.000 0.970 32 Q CA 0.894 56.727 55.803 0.050 0.000 0.855 32 Q CB -0.239 28.512 28.738 0.022 0.000 0.911 32 Q HN 0.461 nan 8.270 nan 0.000 0.438 33 G N 0.065 108.903 108.800 0.062 0.000 2.408 33 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.217 33 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.217 33 G C 1.156 176.096 174.900 0.067 0.000 1.150 33 G CA 0.581 45.712 45.100 0.051 0.000 0.776 33 G HN 0.363 nan 8.290 nan 0.000 0.542 34 Y N 2.048 122.345 120.300 -0.005 0.000 2.097 34 Y HA -0.093 4.458 4.550 0.000 0.000 0.282 34 Y C 2.947 178.844 175.900 -0.004 0.000 1.152 34 Y CA 1.847 59.945 58.100 -0.004 0.000 1.136 34 Y CB -0.480 37.978 38.460 -0.004 0.000 0.975 34 Y HN 0.241 nan 8.280 nan 0.000 0.498 35 A N 0.586 123.456 122.820 0.083 0.000 1.940 35 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 35 A C 2.408 179.939 177.584 -0.087 0.000 1.176 35 A CA 2.145 54.174 52.037 -0.013 0.000 0.631 35 A CB -1.575 17.465 19.000 0.066 0.000 0.814 35 A HN 0.675 nan 8.150 nan 0.000 0.446 36 A N -0.607 122.180 122.820 -0.055 0.000 1.933 36 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 36 A C 2.400 179.929 177.584 -0.092 0.000 1.175 36 A CA 1.865 53.868 52.037 -0.056 0.000 0.628 36 A CB -1.315 17.668 19.000 -0.028 0.000 0.814 36 A HN 0.723 nan 8.150 nan 0.000 0.444 37 G N -0.124 108.595 108.800 -0.136 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 1.580 176.363 174.900 -0.196 0.000 1.158 37 G CA 1.030 46.036 45.100 -0.157 0.000 0.771 37 G HN 0.396 nan 8.290 nan 0.000 0.545 38 K N 1.107 121.326 120.400 -0.303 0.000 2.097 38 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 38 K C 2.817 179.337 176.600 -0.133 0.000 1.049 38 K CA 1.150 57.289 56.287 -0.246 0.000 0.933 38 K CB -0.866 31.451 32.500 -0.305 0.000 0.717 38 K HN 0.273 nan 8.250 nan 0.000 0.442 39 A N 1.110 123.865 122.820 -0.108 0.000 1.933 39 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 39 A C 2.541 180.092 177.584 -0.055 0.000 1.175 39 A CA 1.554 53.553 52.037 -0.065 0.000 0.628 39 A CB -0.650 18.320 19.000 -0.049 0.000 0.814 39 A HN 0.054 nan 8.150 nan 0.000 0.444 40 V N 0.156 120.033 119.914 -0.061 0.000 2.261 40 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 40 V C 2.569 178.636 176.094 -0.045 0.000 1.047 40 V CA 2.334 64.606 62.300 -0.047 0.000 1.015 40 V CB -0.719 31.076 31.823 -0.047 0.000 0.642 40 V HN 0.827 nan 8.190 nan 0.000 0.446 41 E N -0.142 120.023 120.200 -0.058 0.000 2.160 41 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 41 E C 2.156 178.732 176.600 -0.040 0.000 0.991 41 E CA 1.741 58.111 56.400 -0.050 0.000 0.810 41 E CB -0.058 29.604 29.700 -0.064 0.000 0.742 41 E HN 0.587 nan 8.360 nan 0.000 0.466 42 S N -0.257 115.418 115.700 -0.042 0.000 2.439 42 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 42 S C 2.020 176.606 174.600 -0.024 0.000 1.029 42 S CA 0.742 58.923 58.200 -0.031 0.000 0.946 42 S CB 0.355 63.535 63.200 -0.033 0.000 0.797 42 S HN 0.387 nan 8.310 nan 0.000 0.504 43 V N 0.979 120.878 119.914 -0.025 0.000 2.427 43 V HA -0.005 4.115 4.120 -0.000 0.000 0.248 43 V C 2.417 178.501 176.094 -0.017 0.000 1.051 43 V CA 1.415 63.704 62.300 -0.019 0.000 1.048 43 V CB -1.565 30.247 31.823 -0.018 0.000 0.666 43 V HN 0.397 nan 8.190 nan 0.000 0.456 44 A N 0.530 123.339 122.820 -0.019 0.000 1.902 44 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 44 A C 2.471 180.047 177.584 -0.013 0.000 1.181 44 A CA 1.885 53.913 52.037 -0.016 0.000 0.623 44 A CB -0.537 18.453 19.000 -0.017 0.000 0.818 44 A HN 0.540 nan 8.150 nan 0.000 0.443 45 R N -0.713 119.778 120.500 -0.015 0.000 2.066 45 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 45 R C 0.242 176.536 176.300 -0.010 0.000 1.131 45 R CA 1.275 57.368 56.100 -0.012 0.000 0.955 45 R CB -0.090 30.202 30.300 -0.013 0.000 0.851 45 R HN 0.502 nan 8.270 nan 0.000 0.432 46 Q N -0.264 119.530 119.800 -0.011 0.000 2.773 46 Q HA 0.205 4.544 4.340 -0.000 0.000 0.373 46 Q C -2.245 173.750 176.000 -0.009 0.000 0.940 46 Q CA -1.583 54.215 55.803 -0.009 0.000 1.015 46 Q CB 1.397 30.129 28.738 -0.009 0.000 1.349 46 Q HN 0.115 nan 8.270 nan 0.000 0.413 47 P HA -0.217 nan 4.420 nan 0.000 0.219 47 P C 0.523 177.819 177.300 -0.007 0.000 1.144 47 P CA 1.507 64.602 63.100 -0.008 0.000 0.806 47 P CB 0.359 32.054 31.700 -0.007 0.000 0.771 48 E N -0.684 119.512 120.200 -0.006 0.000 2.358 48 E HA 0.073 4.422 4.350 -0.000 0.000 0.195 48 E C 1.574 178.171 176.600 -0.005 0.000 1.010 48 E CA 0.836 57.233 56.400 -0.005 0.000 0.856 48 E CB -0.790 28.907 29.700 -0.004 0.000 0.795 48 E HN 0.175 nan 8.360 nan 0.000 0.504 49 A N 0.800 123.616 122.820 -0.006 0.000 2.500 49 A HA 0.184 4.504 4.320 -0.000 0.000 0.267 49 A C 1.630 179.210 177.584 -0.007 0.000 1.290 49 A CA -0.221 51.812 52.037 -0.006 0.000 0.928 49 A CB -0.212 18.784 19.000 -0.006 0.000 1.066 49 A HN 0.082 nan 8.150 nan 0.000 0.516 50 K N 0.385 120.781 120.400 -0.008 0.000 2.074 50 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 50 K C 2.014 178.609 176.600 -0.008 0.000 1.048 50 K CA 1.586 57.868 56.287 -0.009 0.000 0.926 50 K CB -0.484 32.011 32.500 -0.009 0.000 0.713 50 K HN 0.443 nan 8.250 nan 0.000 0.444 51 G N 1.591 110.388 108.800 -0.006 0.000 2.812 51 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.218 51 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.218 51 G C 1.013 175.910 174.900 -0.005 0.000 1.287 51 G CA 1.615 46.712 45.100 -0.005 0.000 0.796 51 G HN 0.381 nan 8.290 nan 0.000 0.649 52 D N 0.439 120.837 120.400 -0.004 0.000 2.157 52 D HA -0.136 4.504 4.640 -0.000 0.000 0.191 52 D C 2.533 178.831 176.300 -0.005 0.000 1.004 52 D CA 1.052 55.050 54.000 -0.003 0.000 0.854 52 D CB -0.362 40.437 40.800 -0.003 0.000 0.936 52 D HN 0.431 nan 8.370 nan 0.000 0.446 53 I N 0.323 120.889 120.570 -0.007 0.000 2.127 53 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 53 I C 2.476 178.587 176.117 -0.011 0.000 1.075 53 I CA 0.907 62.200 61.300 -0.011 0.000 1.334 53 I CB -0.147 37.844 38.000 -0.015 0.000 1.040 53 I HN -0.022 nan 8.210 nan 0.000 0.405 54 I N 0.244 120.809 120.570 -0.010 0.000 2.252 54 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 54 I C 2.761 178.874 176.117 -0.006 0.000 1.102 54 I CA 1.553 62.847 61.300 -0.009 0.000 1.385 54 I CB -0.283 37.712 38.000 -0.009 0.000 1.064 54 I HN 0.325 nan 8.210 nan 0.000 0.414 55 S N -0.266 115.431 115.700 -0.004 0.000 2.383 55 S HA -0.166 4.303 4.470 -0.000 0.000 0.227 55 S C 1.985 176.584 174.600 -0.001 0.000 1.026 55 S CA 1.733 59.932 58.200 -0.002 0.000 0.981 55 S CB -0.854 62.345 63.200 -0.002 0.000 0.818 55 S HN 0.351 nan 8.310 nan 0.000 0.472 56 T N 2.339 116.892 114.554 -0.001 0.000 2.777 56 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 56 T C 1.742 176.444 174.700 0.003 0.000 1.040 56 T CA 1.465 63.567 62.100 0.002 0.000 1.141 56 T CB -0.416 68.454 68.868 0.002 0.000 0.868 56 T HN 0.447 nan 8.240 nan 0.000 0.444 57 M N 0.994 120.593 119.600 -0.001 0.000 2.086 57 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 57 M C 2.180 178.481 176.300 0.001 0.000 1.067 57 M CA 1.679 56.978 55.300 -0.001 0.000 1.116 57 M CB -0.336 32.258 32.600 -0.010 0.000 1.348 57 M HN 0.092 nan 8.290 nan 0.000 0.407 58 V N 0.864 120.778 119.914 -0.001 0.000 2.343 58 V HA -0.292 3.827 4.120 -0.000 0.000 0.247 58 V C 2.445 178.540 176.094 0.000 0.000 1.051 58 V CA 1.664 63.963 62.300 -0.001 0.000 1.036 58 V CB -0.750 31.072 31.823 -0.003 0.000 0.654 58 V HN 0.571 nan 8.190 nan 0.000 0.451 59 L N 0.298 121.523 121.223 0.002 0.000 2.012 59 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 59 L C 2.400 179.273 176.870 0.005 0.000 1.073 59 L CA 2.287 57.129 54.840 0.003 0.000 0.748 59 L CB -0.938 41.124 42.059 0.005 0.000 0.891 59 L HN 0.454 nan 8.230 nan 0.000 0.431 60 G N -1.413 107.393 108.800 0.009 0.000 2.408 60 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.217 60 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.217 60 G C 1.401 176.308 174.900 0.012 0.000 1.150 60 G CA 0.320 45.428 45.100 0.014 0.000 0.776 60 G HN 0.453 nan 8.290 nan 0.000 0.542 61 Q N 0.107 119.913 119.800 0.010 0.000 2.119 61 Q HA 0.009 4.349 4.340 -0.000 0.000 0.201 61 Q C 3.030 179.025 176.000 -0.007 0.000 0.972 61 Q CA 1.104 56.910 55.803 0.005 0.000 0.847 61 Q CB -0.239 28.502 28.738 0.005 0.000 0.903 61 Q HN 0.471 nan 8.270 nan 0.000 0.433 62 A N 0.372 123.187 122.820 -0.008 0.000 1.883 62 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 62 A C 2.323 179.893 177.584 -0.024 0.000 1.186 62 A CA 1.547 53.575 52.037 -0.016 0.000 0.624 62 A CB -0.827 18.167 19.000 -0.009 0.000 0.822 62 A HN 0.224 nan 8.150 nan 0.000 0.444 63 V N -0.154 119.751 119.914 -0.015 0.000 2.332 63 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 63 V C 2.994 179.066 176.094 -0.036 0.000 1.055 63 V CA 1.980 64.269 62.300 -0.018 0.000 1.038 63 V CB -1.224 30.598 31.823 -0.002 0.000 0.651 63 V HN 0.621 nan 8.190 nan 0.000 0.450 64 A N -0.363 122.440 122.820 -0.027 0.000 2.125 64 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 64 A C 2.133 179.679 177.584 -0.063 0.000 1.156 64 A CA 1.763 53.780 52.037 -0.034 0.000 0.671 64 A CB -0.427 18.567 19.000 -0.011 0.000 0.794 64 A HN 0.588 nan 8.150 nan 0.000 0.459 65 E N 0.559 120.715 120.200 -0.073 0.000 2.285 65 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 65 E C 2.093 178.584 176.600 -0.181 0.000 0.997 65 E CA 1.200 57.543 56.400 -0.095 0.000 0.845 65 E CB -0.269 29.390 29.700 -0.068 0.000 0.782 65 E HN 0.678 nan 8.360 nan 0.000 0.491 66 S N -0.661 114.894 115.700 -0.242 0.000 2.374 66 S HA -0.253 4.216 4.470 -0.000 0.000 0.227 66 S C 2.168 176.193 174.600 -0.957 0.000 1.037 66 S CA 1.862 59.769 58.200 -0.487 0.000 1.024 66 S CB -1.340 61.629 63.200 -0.386 0.000 0.861 66 S HN 0.447 nan 8.310 nan 0.000 0.456 67 T N -1.468 112.706 114.554 -0.632 0.000 2.995 67 T HA 0.201 4.551 4.350 -0.000 0.000 0.269 67 T C 1.960 176.522 174.700 -0.229 0.000 1.091 67 T CA 0.935 62.752 62.100 -0.472 0.000 1.128 67 T CB -1.012 67.792 68.868 -0.106 0.000 0.891 67 T HN 0.489 nan 8.240 nan 0.000 0.492 68 G N 1.838 110.525 108.800 -0.188 0.000 2.408 68 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 68 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 68 G C 1.457 176.311 174.900 -0.077 0.000 1.150 68 G CA 0.543 45.588 45.100 -0.091 0.000 0.776 68 G HN 0.441 nan 8.290 nan 0.000 0.542 69 I N 0.355 120.840 120.570 -0.141 0.000 2.252 69 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 69 I C 2.535 178.684 176.117 0.054 0.000 1.102 69 I CA 0.644 61.907 61.300 -0.063 0.000 1.385 69 I CB -1.252 36.697 38.000 -0.085 0.000 1.064 69 I HN 0.143 nan 8.210 nan 0.000 0.414 70 Y N 1.361 121.667 120.300 0.011 0.000 2.128 70 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 70 Y C 3.021 178.929 175.900 0.014 0.000 1.154 70 Y CA 0.871 58.977 58.100 0.011 0.000 1.149 70 Y CB -1.555 36.910 38.460 0.009 0.000 0.976 70 Y HN 0.105 nan 8.280 nan 0.000 0.505 71 S N 0.130 115.931 115.700 0.168 0.000 2.359 71 S HA -0.181 4.289 4.470 -0.000 0.000 0.224 71 S C 2.135 176.783 174.600 0.080 0.000 1.035 71 S CA 1.349 59.610 58.200 0.102 0.000 1.018 71 S CB -0.796 62.443 63.200 0.065 0.000 0.876 71 S HN 0.370 nan 8.310 nan 0.000 0.448 72 L N 1.808 123.071 121.223 0.067 0.000 2.042 72 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 72 L C 2.138 179.050 176.870 0.071 0.000 1.076 72 L CA 1.583 56.458 54.840 0.059 0.000 0.749 72 L CB -0.658 41.426 42.059 0.043 0.000 0.893 72 L HN 0.132 nan 8.230 nan 0.000 0.432 73 V N -0.349 119.616 119.914 0.085 0.000 2.358 73 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 73 V C 2.512 178.644 176.094 0.064 0.000 1.047 73 V CA 1.567 63.913 62.300 0.078 0.000 1.035 73 V CB -0.530 31.348 31.823 0.091 0.000 0.658 73 V HN 0.367 nan 8.190 nan 0.000 0.452 74 I N 0.681 121.290 120.570 0.066 0.000 2.226 74 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 74 I C 2.712 178.857 176.117 0.047 0.000 1.100 74 I CA 2.016 63.344 61.300 0.047 0.000 1.374 74 I CB -1.641 36.391 38.000 0.053 0.000 1.057 74 I HN 0.315 nan 8.210 nan 0.000 0.413 75 A N 0.778 123.632 122.820 0.055 0.000 1.902 75 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 75 A C 2.391 180.010 177.584 0.059 0.000 1.181 75 A CA 1.330 53.397 52.037 0.050 0.000 0.623 75 A CB -0.819 18.210 19.000 0.049 0.000 0.818 75 A HN 0.415 nan 8.150 nan 0.000 0.443 76 L N -0.843 120.434 121.223 0.091 0.000 2.217 76 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 76 L C 2.383 179.341 176.870 0.147 0.000 1.107 76 L CA 0.657 55.596 54.840 0.166 0.000 0.783 76 L CB -0.387 41.772 42.059 0.166 0.000 0.919 76 L HN 0.380 nan 8.230 nan 0.000 0.442 77 I N -0.250 120.364 120.570 0.074 0.000 2.163 77 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 77 I C 2.385 178.505 176.117 0.004 0.000 1.081 77 I CA 1.363 62.682 61.300 0.032 0.000 1.353 77 I CB -0.172 37.823 38.000 -0.010 0.000 1.054 77 I HN 0.172 nan 8.210 nan 0.000 0.407 78 L N 0.130 121.353 121.223 -0.001 0.000 2.079 78 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 78 L C 2.402 179.255 176.870 -0.028 0.000 1.081 78 L CA 1.383 56.223 54.840 0.000 0.000 0.752 78 L CB -0.480 41.602 42.059 0.038 0.000 0.896 78 L HN 0.305 nan 8.230 nan 0.000 0.433 79 L N -2.525 118.654 121.223 -0.074 0.000 2.162 79 L HA -0.121 4.218 4.340 -0.000 0.000 0.205 79 L C 1.791 178.455 176.870 -0.345 0.000 1.086 79 L CA 1.209 55.892 54.840 -0.261 0.000 0.778 79 L CB -0.290 41.499 42.059 -0.450 0.000 0.928 79 L HN 0.225 nan 8.230 nan 0.000 0.446 80 Y N -1.093 119.209 120.300 0.004 0.000 2.423 80 Y HA 0.407 4.957 4.550 -0.001 0.000 0.257 80 Y C 1.104 177.000 175.900 -0.008 0.000 1.087 80 Y CA -0.043 58.057 58.100 0.001 0.000 1.258 80 Y CB 0.803 39.264 38.460 0.001 0.000 1.237 80 Y HN -0.008 nan 8.280 nan 0.000 0.517 81 A N 0.662 123.548 122.820 0.110 0.000 3.308 81 A HA 0.173 4.493 4.320 -0.000 0.000 0.275 81 A C -0.759 176.815 177.584 -0.017 0.000 0.950 81 A CA -0.533 51.530 52.037 0.044 0.000 0.987 81 A CB -0.390 18.630 19.000 0.033 0.000 1.146 81 A HN 0.181 nan 8.150 nan 0.000 0.488 82 N N 2.145 120.834 118.700 -0.018 0.000 2.438 82 N HA 0.084 4.824 4.740 -0.000 0.000 0.267 82 N C -1.530 173.910 175.510 -0.117 0.000 1.222 82 N CA -0.687 52.327 53.050 -0.060 0.000 0.930 82 N CB 1.300 39.790 38.487 0.005 0.000 1.083 82 N HN 0.253 nan 8.380 nan 0.000 0.476 83 P HA 0.037 nan 4.420 nan 0.000 0.245 83 P C 0.766 177.905 177.300 -0.268 0.000 1.206 83 P CA 0.665 63.574 63.100 -0.320 0.000 0.781 83 P CB 0.077 31.507 31.700 -0.450 0.000 0.994 84 F N 0.469 120.422 119.950 0.005 0.000 2.317 84 F HA -0.071 4.454 4.527 -0.003 0.000 0.293 84 F C 2.494 178.296 175.800 0.004 0.000 1.085 84 F CA 0.479 58.481 58.000 0.003 0.000 1.390 84 F CB -0.896 38.105 39.000 0.002 0.000 1.077 84 F HN -0.288 nan 8.300 nan 0.000 0.517 85 V N -1.270 118.755 119.914 0.185 0.000 2.469 85 V HA -0.151 3.969 4.120 -0.000 0.000 0.251 85 V C 2.110 178.249 176.094 0.075 0.000 1.064 85 V CA 2.125 64.491 62.300 0.110 0.000 1.066 85 V CB -1.747 30.122 31.823 0.077 0.000 0.667 85 V HN 0.330 nan 8.190 nan 0.000 0.461 86 G N 0.006 108.841 108.800 0.059 0.000 2.511 86 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 86 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 86 G C 1.436 176.362 174.900 0.045 0.000 1.133 86 G CA 0.548 45.671 45.100 0.039 0.000 0.792 86 G HN 0.548 nan 8.290 nan 0.000 0.539 87 L N 0.240 121.505 121.223 0.069 0.000 2.552 87 L HA 0.253 4.593 4.340 -0.000 0.000 0.227 87 L C 0.693 177.595 176.870 0.054 0.000 1.146 87 L CA -0.121 54.760 54.840 0.068 0.000 0.858 87 L CB -0.180 41.944 42.059 0.109 0.000 0.969 87 L HN 0.090 nan 8.230 nan 0.000 0.451 88 L N 0.547 121.802 121.223 0.054 0.000 2.319 88 L HA 0.406 4.745 4.340 -0.000 0.000 0.280 88 L C 1.056 177.940 176.870 0.024 0.000 1.099 88 L CA -0.007 54.854 54.840 0.035 0.000 0.828 88 L CB 0.482 42.564 42.059 0.038 0.000 1.150 88 L HN 0.239 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 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925