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 2xdg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXLREDES AcLQAAEEMP DATA SEQUENCE QTTLGcPATW DGLLcWPTAG SGEWVTLPcP DFFSHFSSES GAVKRDcTIT DATA SEQUENCE GWSEPFPPYP VAcPVPLELL AE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.341 176.300 0.068 0.000 1.140 0 M CA 0.000 55.329 55.300 0.048 0.000 0.988 0 M CB 0.000 32.611 32.600 0.017 0.000 1.302 35 R N 0.979 121.506 120.500 0.045 0.000 2.152 35 R HA 0.145 4.234 4.340 -0.417 0.000 0.232 35 R C 1.722 177.958 176.300 -0.108 0.000 1.117 35 R CA 2.359 58.446 56.100 -0.022 0.000 0.981 35 R CB -1.744 28.553 30.300 -0.005 0.000 0.870 35 R HN 0.652 nan 8.270 nan 0.000 0.451 36 E N 1.474 121.623 120.200 -0.085 0.000 2.122 36 E HA -0.087 4.013 4.350 -0.417 0.000 0.190 36 E C 1.845 178.338 176.600 -0.179 0.000 0.977 36 E CA 0.881 57.216 56.400 -0.108 0.000 0.820 36 E CB -0.287 29.379 29.700 -0.056 0.000 0.770 36 E HN 0.681 nan 8.360 nan 0.000 0.462 37 D N 0.232 120.520 120.400 -0.186 0.000 2.117 37 D HA -0.145 4.245 4.640 -0.417 0.000 0.198 37 D C 1.891 177.720 176.300 -0.784 0.000 0.982 37 D CA 1.468 55.292 54.000 -0.292 0.000 0.828 37 D CB -0.364 40.396 40.800 -0.066 0.000 0.967 37 D HN 0.694 nan 8.370 nan 0.000 0.464 38 E N 0.580 120.125 120.200 -1.093 0.000 2.023 38 E HA -0.223 3.877 4.350 -0.417 0.000 0.196 38 E C 2.007 178.088 176.600 -0.864 0.000 1.003 38 E CA 1.598 56.978 56.400 -1.699 0.000 0.809 38 E CB -0.100 29.036 29.700 -0.939 0.000 0.755 38 E HN 0.093 nan 8.360 nan 0.000 0.449 39 S N -0.017 115.403 115.700 -0.467 0.000 2.359 39 S HA -0.242 3.978 4.470 -0.417 0.000 0.222 39 S C 2.139 176.596 174.600 -0.239 0.000 1.038 39 S CA 1.934 59.971 58.200 -0.272 0.000 1.051 39 S CB -0.584 62.514 63.200 -0.171 0.000 0.944 39 S HN 0.463 nan 8.310 nan 0.000 0.433 40 A N 0.237 122.918 122.820 -0.232 0.000 1.940 40 A HA -0.137 3.932 4.320 -0.417 0.000 0.219 40 A C 2.694 180.190 177.584 -0.147 0.000 1.176 40 A CA 1.747 53.690 52.037 -0.158 0.000 0.631 40 A CB -1.671 17.252 19.000 -0.129 0.000 0.814 40 A HN 0.769 nan 8.150 nan 0.000 0.446 41 c N -0.570 117.894 118.600 -0.225 0.000 2.432 41 c HA -0.056 4.264 4.570 -0.417 0.000 0.277 41 c C 2.662 176.708 174.090 -0.072 0.000 1.249 41 c CA 1.245 57.499 56.329 -0.126 0.000 1.725 41 c CB -1.540 40.892 42.510 -0.131 0.000 2.028 41 c HN 0.598 nan 8.230 nan 0.000 0.477 42 L N 0.171 121.307 121.223 -0.145 0.000 2.027 42 L HA -0.183 3.907 4.340 -0.417 0.000 0.206 42 L C 2.815 179.666 176.870 -0.032 0.000 1.074 42 L CA 1.762 56.566 54.840 -0.061 0.000 0.745 42 L CB -0.869 41.134 42.059 -0.093 0.000 0.898 42 L HN 0.411 nan 8.230 nan 0.000 0.433 43 Q N -0.231 119.535 119.800 -0.057 0.000 2.170 43 Q HA -0.182 3.908 4.340 -0.417 0.000 0.203 43 Q C 2.376 178.368 176.000 -0.013 0.000 0.976 43 Q CA 1.521 57.304 55.803 -0.033 0.000 0.858 43 Q CB -0.243 28.468 28.738 -0.044 0.000 0.907 43 Q HN 0.570 nan 8.270 nan 0.000 0.433 44 A N 0.741 123.553 122.820 -0.012 0.000 1.929 44 A HA -0.009 4.061 4.320 -0.417 0.000 0.216 44 A C 2.245 179.850 177.584 0.035 0.000 1.176 44 A CA 1.302 53.346 52.037 0.010 0.000 0.628 44 A CB -0.615 18.393 19.000 0.012 0.000 0.816 44 A HN 0.377 nan 8.150 nan 0.000 0.444 45 A N 0.003 122.851 122.820 0.047 0.000 1.969 45 A HA -0.114 3.956 4.320 -0.417 0.000 0.218 45 A C 1.779 179.401 177.584 0.062 0.000 1.169 45 A CA 1.463 53.546 52.037 0.076 0.000 0.635 45 A CB -0.446 18.617 19.000 0.105 0.000 0.810 45 A HN 0.613 nan 8.150 nan 0.000 0.445 46 E N -0.219 120.006 120.200 0.042 0.000 2.478 46 E HA -0.093 4.007 4.350 -0.417 0.000 0.198 46 E C 1.107 177.724 176.600 0.028 0.000 1.046 46 E CA 0.613 57.034 56.400 0.034 0.000 0.870 46 E CB -0.007 29.706 29.700 0.022 0.000 0.818 46 E HN 0.705 nan 8.360 nan 0.000 0.527 47 E N 0.036 120.253 120.200 0.028 0.000 2.479 47 E HA 0.080 4.179 4.350 -0.417 0.000 0.193 47 E C 0.220 176.838 176.600 0.030 0.000 1.049 47 E CA -0.125 56.289 56.400 0.024 0.000 0.870 47 E CB 0.315 30.026 29.700 0.018 0.000 0.944 47 E HN 0.231 nan 8.360 nan 0.000 0.492 48 M N 1.407 121.031 119.600 0.040 0.000 2.228 48 M HA 0.219 4.448 4.480 -0.417 0.000 0.326 48 M C -1.973 174.348 176.300 0.035 0.000 1.122 48 M CA -1.819 53.507 55.300 0.043 0.000 1.161 48 M CB -0.178 32.459 32.600 0.061 0.000 1.437 48 M HN -0.235 nan 8.290 nan 0.000 0.465 49 P HA -0.069 nan 4.420 nan 0.000 0.267 49 P C 0.317 177.633 177.300 0.026 0.000 1.201 49 P CA 0.032 63.147 63.100 0.024 0.000 0.775 49 P CB 0.484 32.196 31.700 0.020 0.000 0.854 50 Q N 1.364 121.177 119.800 0.021 0.000 2.049 50 Q HA -0.060 4.029 4.340 -0.417 0.000 0.198 50 Q C 0.643 176.655 176.000 0.019 0.000 0.971 50 Q CA 1.700 57.517 55.803 0.022 0.000 0.833 50 Q CB -0.979 27.769 28.738 0.017 0.000 0.896 50 Q HN 0.692 nan 8.270 nan 0.000 0.434 51 T N 2.133 116.695 114.554 0.014 0.000 2.916 51 T HA 0.188 4.288 4.350 -0.417 0.000 0.303 51 T C -0.193 174.511 174.700 0.007 0.000 1.025 51 T CA 0.435 62.540 62.100 0.008 0.000 1.142 51 T CB 0.880 69.750 68.868 0.004 0.000 0.947 51 T HN 0.467 nan 8.240 nan 0.000 0.544 52 T N 5.341 119.896 114.554 0.001 0.000 2.739 52 T HA 0.354 4.454 4.350 -0.417 0.000 0.298 52 T C 0.148 174.834 174.700 -0.023 0.000 0.929 52 T CA -0.392 61.703 62.100 -0.009 0.000 1.014 52 T CB -0.188 68.673 68.868 -0.012 0.000 0.914 52 T HN 0.324 nan 8.240 nan 0.000 0.509 53 L N 3.657 124.864 121.223 -0.026 0.000 2.272 53 L HA 0.600 4.690 4.340 -0.417 0.000 0.289 53 L C 1.219 178.049 176.870 -0.066 0.000 1.032 53 L CA -0.172 54.644 54.840 -0.039 0.000 0.810 53 L CB 0.859 42.902 42.059 -0.027 0.000 1.205 53 L HN 0.931 nan 8.230 nan 0.000 0.422 54 G N 2.572 111.313 108.800 -0.098 0.000 2.552 54 G HA2 -0.252 3.457 3.960 -0.417 0.000 0.265 54 G HA3 -0.252 3.457 3.960 -0.417 0.000 0.265 54 G C -0.482 174.274 174.900 -0.239 0.000 1.234 54 G CA -0.291 44.709 45.100 -0.167 0.000 0.944 54 G HN 0.671 nan 8.290 nan 0.000 0.568 55 c N 3.155 121.510 118.600 -0.408 0.000 2.298 55 c HA 0.674 4.994 4.570 -0.417 0.000 0.323 55 c C -1.444 172.505 174.090 -0.235 0.000 1.284 55 c CA -0.751 55.206 56.329 -0.619 0.000 1.577 55 c CB 1.253 42.731 42.510 -1.720 0.000 2.249 55 c HN 0.746 nan 8.230 nan 0.000 0.497 56 P HA 0.208 nan 4.420 nan 0.000 0.271 56 P C -0.112 177.463 177.300 0.459 0.000 1.218 56 P CA 0.335 63.561 63.100 0.210 0.000 0.780 56 P CB 0.625 32.428 31.700 0.172 0.000 0.901 57 A N 2.299 125.337 122.820 0.365 0.000 2.609 57 A HA 0.267 4.337 4.320 -0.417 0.000 0.232 57 A C 0.600 178.393 177.584 0.349 0.000 1.041 57 A CA 1.017 53.276 52.037 0.369 0.000 0.753 57 A CB -0.849 18.297 19.000 0.243 0.000 0.966 57 A HN 0.657 nan 8.150 nan 0.000 0.510 58 T N 2.524 117.282 114.554 0.340 0.000 2.942 58 T HA 0.449 4.548 4.350 -0.417 0.000 0.327 58 T C -1.641 173.277 174.700 0.363 0.000 1.360 58 T CA -0.424 61.856 62.100 0.300 0.000 1.055 58 T CB 0.775 69.783 68.868 0.233 0.000 1.261 58 T HN 0.894 nan 8.240 nan 0.000 0.485 59 W N 5.922 127.298 121.300 0.128 0.000 2.329 59 W HA 0.343 4.756 4.660 -0.411 0.000 0.312 59 W C -0.162 176.432 176.519 0.125 0.000 1.054 59 W CA -0.709 56.700 57.345 0.107 0.000 1.245 59 W CB 1.279 30.776 29.460 0.062 0.000 1.255 59 W HN 0.918 nan 8.180 nan 0.000 0.436 60 D N 2.861 123.025 120.400 -0.395 0.000 2.339 60 D HA 0.166 4.556 4.640 -0.417 0.000 0.217 60 D C 1.498 177.446 176.300 -0.586 0.000 1.050 60 D CA 0.627 54.438 54.000 -0.314 0.000 0.856 60 D CB 0.299 41.091 40.800 -0.014 0.000 0.922 60 D HN 0.706 nan 8.370 nan 0.000 0.518 61 G N -0.153 107.826 108.800 -1.369 0.000 2.238 61 G HA2 -0.255 3.454 3.960 -0.417 0.000 0.217 61 G HA3 -0.255 3.454 3.960 -0.417 0.000 0.217 61 G C 0.806 175.207 174.900 -0.831 0.000 0.996 61 G CA 0.293 44.864 45.100 -0.882 0.000 0.632 61 G HN 0.380 nan 8.290 nan 0.000 0.503 62 L N -0.736 119.871 121.223 -1.027 0.000 2.663 62 L HA 0.567 4.656 4.340 -0.417 0.000 0.218 62 L C 0.878 177.402 176.870 -0.577 0.000 1.043 62 L CA 0.195 54.664 54.840 -0.619 0.000 0.876 62 L CB 0.352 42.026 42.059 -0.642 0.000 1.263 62 L HN 0.092 nan 8.230 nan 0.000 0.486 63 L N -0.578 120.245 121.223 -0.667 0.000 2.354 63 L HA 0.386 4.475 4.340 -0.417 0.000 0.269 63 L C -0.946 175.771 176.870 -0.255 0.000 1.005 63 L CA -0.642 53.959 54.840 -0.398 0.000 0.819 63 L CB 2.860 44.577 42.059 -0.571 0.000 1.311 63 L HN 0.023 nan 8.230 nan 0.000 0.423 64 c N 2.438 121.060 118.600 0.036 0.000 2.256 64 c HA 0.374 4.694 4.570 -0.417 0.000 0.333 64 c C -0.457 173.515 174.090 -0.196 0.000 1.183 64 c CA -0.805 55.617 56.329 0.156 0.000 1.692 64 c CB -1.031 41.590 42.510 0.185 0.000 2.274 64 c HN 0.630 nan 8.230 nan 0.000 0.509 65 W N 8.490 129.805 121.300 0.025 0.000 2.335 65 W HA 0.349 4.776 4.660 -0.389 0.000 0.306 65 W C -1.649 174.919 176.519 0.081 0.000 1.216 65 W CA -2.178 55.117 57.345 -0.084 0.000 1.237 65 W CB 0.363 29.547 29.460 -0.460 0.000 1.243 65 W HN 0.582 nan 8.180 nan 0.000 0.493 66 P HA 0.052 nan 4.420 nan 0.000 0.273 66 P C 0.118 177.696 177.300 0.464 0.000 1.250 66 P CA -0.212 63.069 63.100 0.302 0.000 0.793 66 P CB 0.491 32.316 31.700 0.209 0.000 1.011 67 T N -1.846 112.903 114.554 0.325 0.000 2.940 67 T HA 0.469 4.568 4.350 -0.417 0.000 0.309 67 T C 0.169 174.996 174.700 0.212 0.000 1.056 67 T CA -0.454 61.810 62.100 0.273 0.000 1.137 67 T CB -0.050 68.902 68.868 0.141 0.000 0.976 67 T HN 0.608 nan 8.240 nan 0.000 0.547 68 A N 2.035 124.899 122.820 0.074 0.000 2.498 68 A HA 0.869 4.939 4.320 -0.417 0.000 0.298 68 A C 0.356 177.857 177.584 -0.138 0.000 1.075 68 A CA -0.645 51.381 52.037 -0.018 0.000 0.714 68 A CB 1.444 20.448 19.000 0.007 0.000 1.299 68 A HN 1.259 nan 8.150 nan 0.000 0.407 69 G N 0.340 109.084 108.800 -0.093 0.000 2.539 69 G HA2 0.475 4.185 3.960 -0.417 0.000 0.258 69 G HA3 0.475 4.185 3.960 -0.417 0.000 0.258 69 G C 0.156 174.980 174.900 -0.127 0.000 1.202 69 G CA -0.072 44.968 45.100 -0.100 0.000 0.851 69 G HN 0.871 nan 8.290 nan 0.000 0.556 70 S N -0.479 115.151 115.700 -0.117 0.000 2.552 70 S HA 0.368 4.588 4.470 -0.417 0.000 0.289 70 S C 1.530 176.099 174.600 -0.051 0.000 1.304 70 S CA 0.920 59.061 58.200 -0.099 0.000 1.063 70 S CB 0.851 64.004 63.200 -0.077 0.000 0.848 70 S HN 1.970 nan 8.310 nan 0.000 0.499 71 G N 1.992 110.780 108.800 -0.020 0.000 2.168 71 G HA2 -0.240 3.470 3.960 -0.417 0.000 0.263 71 G HA3 -0.240 3.470 3.960 -0.417 0.000 0.263 71 G C -0.224 174.722 174.900 0.077 0.000 0.977 71 G CA 0.382 45.504 45.100 0.038 0.000 0.659 71 G HN 0.673 nan 8.290 nan 0.000 0.533 72 E N -1.229 118.995 120.200 0.039 0.000 2.232 72 E HA 0.657 4.756 4.350 -0.417 0.000 0.265 72 E C 0.074 176.796 176.600 0.204 0.000 1.001 72 E CA -0.817 55.589 56.400 0.010 0.000 0.870 72 E CB 0.892 30.550 29.700 -0.070 0.000 1.175 72 E HN 0.530 nan 8.360 nan 0.000 0.407 73 W N -0.284 121.064 121.300 0.080 0.000 2.902 73 W HA 0.699 5.215 4.660 -0.241 0.000 0.346 73 W C -1.756 174.884 176.519 0.201 0.000 1.139 73 W CA -0.973 56.459 57.345 0.146 0.000 1.139 73 W CB 0.479 29.998 29.460 0.099 0.000 1.439 73 W HN 0.137 nan 8.180 nan 0.000 0.558 74 V N 2.084 122.295 119.914 0.495 0.000 2.540 74 V HA 0.570 4.440 4.120 -0.417 0.000 0.302 74 V C -0.544 175.867 176.094 0.529 0.000 1.035 74 V CA -0.709 61.843 62.300 0.420 0.000 0.873 74 V CB 1.757 33.909 31.823 0.548 0.000 0.992 74 V HN 0.654 nan 8.190 nan 0.000 0.428 75 T N 6.298 121.078 114.554 0.377 0.000 2.779 75 T HA 0.695 4.794 4.350 -0.417 0.000 0.280 75 T C -0.496 174.302 174.700 0.164 0.000 0.987 75 T CA -0.291 62.006 62.100 0.327 0.000 0.966 75 T CB 0.946 69.987 68.868 0.288 0.000 0.933 75 T HN 0.337 nan 8.240 nan 0.000 0.442 76 L N 4.834 126.103 121.223 0.077 0.000 2.333 76 L HA 0.566 4.655 4.340 -0.417 0.000 0.269 76 L C -2.100 174.724 176.870 -0.077 0.000 1.010 76 L CA -2.705 52.069 54.840 -0.110 0.000 0.818 76 L CB 2.407 44.195 42.059 -0.451 0.000 1.306 76 L HN 0.366 nan 8.230 nan 0.000 0.430 77 P HA 0.076 nan 4.420 nan 0.000 0.272 77 P C -0.559 176.665 177.300 -0.128 0.000 1.240 77 P CA -0.585 62.471 63.100 -0.075 0.000 0.791 77 P CB 0.492 32.161 31.700 -0.051 0.000 0.978 78 c N 1.844 120.346 118.600 -0.163 0.000 2.702 78 c HA 0.107 4.426 4.570 -0.417 0.000 0.411 78 c C -1.570 172.350 174.090 -0.283 0.000 1.286 78 c CA -0.336 55.830 56.329 -0.271 0.000 1.979 78 c CB -1.547 40.612 42.510 -0.585 0.000 2.728 78 c HN 0.554 nan 8.230 nan 0.000 0.652 79 P HA 0.046 nan 4.420 nan 0.000 0.270 79 P C 0.356 177.333 177.300 -0.538 0.000 1.221 79 P CA 0.208 63.029 63.100 -0.466 0.000 0.788 79 P CB 0.404 31.782 31.700 -0.537 0.000 0.904 80 D N 0.976 121.206 120.400 -0.284 0.000 2.133 80 D HA -0.265 4.124 4.640 -0.417 0.000 0.195 80 D C 1.532 177.754 176.300 -0.131 0.000 0.997 80 D CA 1.637 55.550 54.000 -0.145 0.000 0.840 80 D CB -1.482 39.301 40.800 -0.029 0.000 0.947 80 D HN 0.496 nan 8.370 nan 0.000 0.452 81 F N -0.187 119.796 119.950 0.055 0.000 2.236 81 F HA -0.076 4.200 4.527 -0.418 0.000 0.302 81 F C 2.040 177.760 175.800 -0.135 0.000 1.073 81 F CA 0.219 58.228 58.000 0.015 0.000 1.336 81 F CB -1.253 37.722 39.000 -0.041 0.000 1.040 81 F HN -0.064 nan 8.300 nan 0.000 0.507 82 F N 2.528 122.168 119.950 -0.516 0.000 2.202 82 F HA -0.176 4.105 4.527 -0.409 0.000 0.301 82 F C 2.780 178.475 175.800 -0.176 0.000 1.082 82 F CA 1.216 59.078 58.000 -0.230 0.000 1.313 82 F CB -0.979 37.879 39.000 -0.237 0.000 1.024 82 F HN 0.222 nan 8.300 nan 0.000 0.495 83 S N -1.081 114.501 115.700 -0.196 0.000 2.462 83 S HA -0.260 3.960 4.470 -0.417 0.000 0.243 83 S C 1.962 176.333 174.600 -0.381 0.000 1.003 83 S CA 1.542 59.575 58.200 -0.277 0.000 0.970 83 S CB -1.071 61.986 63.200 -0.238 0.000 0.762 83 S HN 0.615 nan 8.310 nan 0.000 0.510 84 H N -0.391 118.450 119.070 -0.381 0.000 2.470 84 H HA 0.109 4.414 4.556 -0.418 0.000 0.289 84 H C 1.028 176.238 175.328 -0.197 0.000 1.033 84 H CA 1.308 57.162 56.048 -0.325 0.000 1.331 84 H CB -0.131 29.390 29.762 -0.400 0.000 1.414 84 H HN 0.558 nan 8.280 nan 0.000 0.545 85 F N 0.032 119.933 119.950 -0.082 0.000 2.698 85 F HA 0.233 4.508 4.527 -0.420 0.000 0.295 85 F C 0.978 176.571 175.800 -0.344 0.000 1.124 85 F CA -0.107 57.785 58.000 -0.179 0.000 1.426 85 F CB 0.366 39.288 39.000 -0.131 0.000 1.120 85 F HN -0.141 nan 8.300 nan 0.000 0.583 86 S N -1.275 114.203 115.700 -0.370 0.000 2.543 86 S HA 0.583 4.802 4.470 -0.417 0.000 0.274 86 S C 0.269 174.710 174.600 -0.265 0.000 1.149 86 S CA -0.017 57.968 58.200 -0.358 0.000 0.866 86 S CB 0.828 63.661 63.200 -0.613 0.000 1.111 86 S HN 0.120 nan 8.310 nan 0.000 0.457 87 S N 2.098 117.722 115.700 -0.127 0.000 2.710 87 S HA 0.358 4.577 4.470 -0.417 0.000 0.224 87 S C 0.418 175.005 174.600 -0.022 0.000 0.948 87 S CA -0.005 58.150 58.200 -0.075 0.000 0.949 87 S CB -0.214 62.958 63.200 -0.047 0.000 0.778 87 S HN 0.655 nan 8.310 nan 0.000 0.498 88 E N 0.199 120.405 120.200 0.009 0.000 2.283 88 E HA 0.324 4.424 4.350 -0.417 0.000 0.271 88 E C 0.280 176.992 176.600 0.187 0.000 1.031 88 E CA -0.505 55.964 56.400 0.116 0.000 0.868 88 E CB 1.284 31.118 29.700 0.223 0.000 1.094 88 E HN 0.216 nan 8.360 nan 0.000 0.401 89 S N 1.088 116.877 115.700 0.148 0.000 2.402 89 S HA -0.004 4.215 4.470 -0.417 0.000 0.229 89 S C 0.806 175.509 174.600 0.170 0.000 1.021 89 S CA 0.733 59.016 58.200 0.138 0.000 0.974 89 S CB -0.266 62.971 63.200 0.061 0.000 0.800 89 S HN 0.848 nan 8.310 nan 0.000 0.484 90 G N 0.622 109.529 108.800 0.178 0.000 2.915 90 G HA2 0.176 3.886 3.960 -0.417 0.000 0.337 90 G HA3 0.176 3.886 3.960 -0.417 0.000 0.337 90 G C -0.484 174.403 174.900 -0.021 0.000 1.477 90 G CA -0.547 44.556 45.100 0.006 0.000 0.916 90 G HN 1.204 nan 8.290 nan 0.000 0.550 91 A N -1.168 121.626 122.820 -0.044 0.000 2.513 91 A HA 0.838 4.908 4.320 -0.417 0.000 0.296 91 A C -0.568 177.015 177.584 -0.002 0.000 1.052 91 A CA 0.230 52.267 52.037 0.001 0.000 0.714 91 A CB 1.889 20.918 19.000 0.047 0.000 1.279 91 A HN 2.197 nan 8.150 nan 0.000 0.397 92 V N 1.273 121.219 119.914 0.053 0.000 2.577 92 V HA 0.610 4.480 4.120 -0.417 0.000 0.303 92 V C -0.170 176.114 176.094 0.317 0.000 1.042 92 V CA -0.772 61.587 62.300 0.098 0.000 0.872 92 V CB 1.682 33.549 31.823 0.073 0.000 0.998 92 V HN 0.947 nan 8.190 nan 0.000 0.423 93 K N 3.818 124.368 120.400 0.250 0.000 2.207 93 K HA 0.732 4.802 4.320 -0.417 0.000 0.255 93 K C -0.728 175.876 176.600 0.005 0.000 0.941 93 K CA -0.789 55.658 56.287 0.267 0.000 0.825 93 K CB 1.798 34.423 32.500 0.207 0.000 1.119 93 K HN 0.750 nan 8.250 nan 0.000 0.430 94 R N 1.994 122.414 120.500 -0.134 0.000 2.803 94 R HA 0.315 4.404 4.340 -0.417 0.000 0.276 94 R C -1.264 175.156 176.300 0.199 0.000 0.978 94 R CA -0.976 54.963 56.100 -0.269 0.000 0.939 94 R CB 1.502 31.211 30.300 -0.984 0.000 1.179 94 R HN 0.609 nan 8.270 nan 0.000 0.472 95 D N 0.857 121.386 120.400 0.215 0.000 2.193 95 D HA 0.137 4.526 4.640 -0.417 0.000 0.244 95 D C -0.768 175.699 176.300 0.277 0.000 1.064 95 D CA -0.338 53.824 54.000 0.270 0.000 0.845 95 D CB 1.775 42.630 40.800 0.092 0.000 1.148 95 D HN 0.347 nan 8.370 nan 0.000 0.464 96 c N 3.489 122.148 118.600 0.097 0.000 2.281 96 c HA 0.582 4.902 4.570 -0.417 0.000 0.336 96 c C 0.574 174.584 174.090 -0.134 0.000 1.217 96 c CA -0.216 55.947 56.329 -0.276 0.000 1.730 96 c CB -1.544 40.621 42.510 -0.574 0.000 2.338 96 c HN 0.676 nan 8.230 nan 0.000 0.521 97 T N 3.081 117.560 114.554 -0.126 0.000 2.950 97 T HA 0.410 4.509 4.350 -0.417 0.000 0.288 97 T C 1.188 175.831 174.700 -0.095 0.000 1.035 97 T CA -0.602 61.455 62.100 -0.071 0.000 1.028 97 T CB 1.085 69.930 68.868 -0.039 0.000 1.109 97 T HN 0.842 nan 8.240 nan 0.000 0.514 98 I N -0.555 119.976 120.570 -0.065 0.000 2.756 98 I HA 0.043 3.963 4.170 -0.417 0.000 0.262 98 I C 1.650 177.732 176.117 -0.059 0.000 1.225 98 I CA 1.228 62.490 61.300 -0.065 0.000 1.472 98 I CB -0.822 37.151 38.000 -0.045 0.000 1.094 98 I HN 0.780 nan 8.210 nan 0.000 0.454 99 T N -1.477 113.047 114.554 -0.050 0.000 3.145 99 T HA 0.645 4.745 4.350 -0.417 0.000 0.255 99 T C 0.748 175.425 174.700 -0.038 0.000 1.039 99 T CA 0.053 62.131 62.100 -0.037 0.000 0.928 99 T CB -0.126 68.728 68.868 -0.023 0.000 1.029 99 T HN 0.852 nan 8.240 nan 0.000 0.554 100 G N 0.382 109.138 108.800 -0.074 0.000 2.422 100 G HA2 -0.008 3.702 3.960 -0.417 0.000 0.607 100 G HA3 -0.008 3.702 3.960 -0.417 0.000 0.607 100 G C -1.303 173.566 174.900 -0.052 0.000 1.270 100 G CA -1.056 43.995 45.100 -0.082 0.000 0.992 100 G HN 0.378 nan 8.290 nan 0.000 0.499 101 W N 1.793 123.063 121.300 -0.050 0.000 2.238 101 W HA 0.509 4.893 4.660 -0.459 0.000 0.321 101 W C 1.428 177.883 176.519 -0.107 0.000 1.293 101 W CA 0.184 57.474 57.345 -0.092 0.000 1.204 101 W CB 1.314 30.695 29.460 -0.131 0.000 1.167 101 W HN 0.844 nan 8.180 nan 0.000 0.553 102 S N 1.688 117.495 115.700 0.177 0.000 2.641 102 S HA 0.283 4.503 4.470 -0.417 0.000 0.261 102 S C 0.064 174.635 174.600 -0.047 0.000 1.257 102 S CA -0.944 57.278 58.200 0.037 0.000 0.983 102 S CB 0.803 64.001 63.200 -0.003 0.000 0.990 102 S HN 0.429 nan 8.310 nan 0.000 0.572 103 E N 1.267 121.426 120.200 -0.069 0.000 2.374 103 E HA 0.375 4.475 4.350 -0.417 0.000 0.260 103 E C -2.428 174.064 176.600 -0.180 0.000 1.101 103 E CA -2.159 54.173 56.400 -0.113 0.000 0.907 103 E CB -0.363 29.309 29.700 -0.048 0.000 1.014 103 E HN 0.431 nan 8.360 nan 0.000 0.427 104 P HA 0.092 nan 4.420 nan 0.000 0.268 104 P C -0.848 176.362 177.300 -0.149 0.000 1.204 104 P CA 0.342 63.262 63.100 -0.299 0.000 0.768 104 P CB 0.167 31.611 31.700 -0.426 0.000 0.842 105 F N 4.798 124.602 119.950 -0.242 0.000 2.569 105 F HA 0.538 4.948 4.527 -0.195 0.000 0.312 105 F C -2.553 173.159 175.800 -0.146 0.000 1.109 105 F CA -2.675 55.218 58.000 -0.178 0.000 0.919 105 F CB 1.975 40.889 39.000 -0.144 0.000 1.211 105 F HN 0.215 nan 8.300 nan 0.000 0.446 106 P HA 0.247 nan 4.420 nan 0.000 0.274 106 P C -2.832 174.151 177.300 -0.529 0.000 1.260 106 P CA -1.409 61.017 63.100 -1.124 0.000 0.793 106 P CB -0.126 31.021 31.700 -0.922 0.000 1.048 107 P HA -0.012 nan 4.420 nan 0.000 0.266 107 P C 0.738 177.922 177.300 -0.194 0.000 1.195 107 P CA 0.383 63.340 63.100 -0.239 0.000 0.768 107 P CB -0.139 31.487 31.700 -0.122 0.000 0.838 108 Y N 4.066 124.327 120.300 -0.065 0.000 2.132 108 Y HA -0.227 4.085 4.550 -0.397 0.000 0.280 108 Y C -0.410 175.464 175.900 -0.043 0.000 1.193 108 Y CA 2.440 60.511 58.100 -0.047 0.000 1.157 108 Y CB -2.577 35.876 38.460 -0.011 0.000 0.966 108 Y HN 0.532 nan 8.280 nan 0.000 0.511 109 P HA -0.086 nan 4.420 nan 0.000 0.223 109 P C 1.655 178.966 177.300 0.019 0.000 1.151 109 P CA 1.231 64.370 63.100 0.065 0.000 0.787 109 P CB 0.052 31.774 31.700 0.037 0.000 0.788 110 V N 0.300 120.193 119.914 -0.036 0.000 2.331 110 V HA -0.091 3.779 4.120 -0.417 0.000 0.242 110 V C 2.561 178.608 176.094 -0.079 0.000 1.034 110 V CA 1.977 64.235 62.300 -0.070 0.000 1.027 110 V CB -1.641 30.096 31.823 -0.142 0.000 0.667 110 V HN 0.060 nan 8.190 nan 0.000 0.457 111 A N -1.266 121.477 122.820 -0.128 0.000 1.902 111 A HA -0.195 3.875 4.320 -0.417 0.000 0.217 111 A C 1.523 178.986 177.584 -0.201 0.000 1.181 111 A CA 1.918 53.859 52.037 -0.160 0.000 0.623 111 A CB -0.551 18.323 19.000 -0.210 0.000 0.818 111 A HN 0.606 nan 8.150 nan 0.000 0.443 112 c N 0.690 119.207 118.600 -0.139 0.000 3.401 112 c HA 0.382 4.701 4.570 -0.417 0.000 0.204 112 c C -2.620 171.539 174.090 0.115 0.000 1.522 112 c CA -1.566 54.556 56.329 -0.344 0.000 1.409 112 c CB 0.005 42.368 42.510 -0.245 0.000 1.967 112 c HN 0.420 nan 8.230 nan 0.000 0.496 113 P HA 0.285 nan 4.420 nan 0.000 0.275 113 P C -0.121 177.325 177.300 0.244 0.000 1.228 113 P CA 0.568 63.794 63.100 0.210 0.000 0.786 113 P CB 1.318 33.111 31.700 0.155 0.000 0.927 114 V N 0.137 120.061 119.914 0.016 0.000 2.630 114 V HA 0.570 4.440 4.120 -0.417 0.000 0.305 114 V C -2.577 173.316 176.094 -0.335 0.000 1.046 114 V CA -2.889 59.219 62.300 -0.320 0.000 0.934 114 V CB 0.518 32.173 31.823 -0.280 0.000 1.003 114 V HN 0.322 nan 8.190 nan 0.000 0.451 115 P HA 0.125 nan 4.420 nan 0.000 0.264 115 P C 0.915 178.108 177.300 -0.178 0.000 1.179 115 P CA 0.180 63.111 63.100 -0.282 0.000 0.763 115 P CB 0.427 31.952 31.700 -0.292 0.000 0.806 116 L N 1.721 122.883 121.223 -0.103 0.000 2.217 116 L HA -0.163 3.926 4.340 -0.417 0.000 0.211 116 L C 1.823 178.654 176.870 -0.065 0.000 1.107 116 L CA 1.407 56.204 54.840 -0.072 0.000 0.783 116 L CB -0.458 41.574 42.059 -0.044 0.000 0.919 116 L HN 0.378 nan 8.230 nan 0.000 0.442 117 E N 0.467 120.628 120.200 -0.066 0.000 2.118 117 E HA -0.224 3.876 4.350 -0.417 0.000 0.195 117 E C 2.208 178.773 176.600 -0.059 0.000 0.992 117 E CA 1.053 57.422 56.400 -0.052 0.000 0.804 117 E CB -0.319 29.357 29.700 -0.041 0.000 0.741 117 E HN 0.387 nan 8.360 nan 0.000 0.458 118 L N -0.099 121.071 121.223 -0.089 0.000 2.131 118 L HA -0.125 3.964 4.340 -0.417 0.000 0.210 118 L C 1.476 178.304 176.870 -0.070 0.000 1.092 118 L CA 0.868 55.655 54.840 -0.088 0.000 0.759 118 L CB -0.177 41.799 42.059 -0.139 0.000 0.903 118 L HN 0.189 nan 8.230 nan 0.000 0.435 119 L N -0.474 120.708 121.223 -0.068 0.000 2.741 119 L HA 0.282 4.372 4.340 -0.417 0.000 0.237 119 L C 1.316 178.163 176.870 -0.037 0.000 1.178 119 L CA -0.255 54.554 54.840 -0.050 0.000 0.973 119 L CB -0.331 41.699 42.059 -0.049 0.000 1.255 119 L HN 0.167 nan 8.230 nan 0.000 0.498 120 A N 0.289 123.088 122.820 -0.036 0.000 2.580 120 A HA -0.213 3.856 4.320 -0.417 0.000 0.302 120 A C 0.646 178.215 177.584 -0.024 0.000 1.494 120 A CA 1.148 53.168 52.037 -0.028 0.000 0.822 120 A CB -1.509 17.478 19.000 -0.022 0.000 1.016 120 A HN 0.468 nan 8.150 nan 0.000 0.429 121 E N 0.000 120.183 120.200 -0.028 0.000 2.725 121 E HA 0.000 4.100 4.350 -0.417 0.000 0.291 121 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 121 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440