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 2o01_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHSVKIYDTC IGCTQCVRAC PTDVLEMIPW GGCKAKQIAS APRTEDCVGC DATA SEQUENCE KRCESACPTD FLSVRVYLWH ETTRSMGLAY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.282 174.600 -0.530 0.000 1.055 2 S CA 0.000 57.811 58.200 -0.648 0.000 1.107 2 S CB 0.000 62.861 63.200 -0.565 0.000 0.593 3 H N 1.225 120.219 119.070 -0.125 0.000 2.806 3 H HA 0.888 5.445 4.556 0.001 0.000 0.367 3 H C -0.341 174.954 175.328 -0.055 0.000 1.136 3 H CA -0.522 55.474 56.048 -0.087 0.000 1.178 3 H CB 1.950 31.667 29.762 -0.075 0.000 1.718 3 H HN 0.604 nan 8.280 nan 0.000 0.540 4 S N -0.102 115.655 115.700 0.094 0.000 2.625 4 S HA 0.387 4.857 4.470 0.001 0.000 0.271 4 S C 0.248 174.858 174.600 0.017 0.000 1.161 4 S CA -0.500 57.737 58.200 0.062 0.000 0.820 4 S CB 2.059 65.329 63.200 0.117 0.000 1.137 4 S HN 0.302 nan 8.310 nan 0.000 0.470 5 V N 0.383 120.292 119.914 -0.009 0.000 2.365 5 V HA 0.398 4.518 4.120 0.001 0.000 0.232 5 V C -0.491 175.601 176.094 -0.003 0.000 1.065 5 V CA 1.193 63.512 62.300 0.032 0.000 1.054 5 V CB -0.383 31.462 31.823 0.038 0.000 0.685 5 V HN 0.848 nan 8.190 nan 0.000 0.480 6 K N -0.520 119.857 120.400 -0.039 0.000 2.502 6 K HA 0.469 4.790 4.320 0.001 0.000 0.257 6 K C -0.374 175.721 176.600 -0.841 0.000 0.938 6 K CA -0.597 55.612 56.287 -0.130 0.000 0.819 6 K CB 2.570 35.194 32.500 0.206 0.000 1.333 6 K HN 0.121 nan 8.250 nan 0.000 0.434 7 I N -0.217 119.340 120.570 -1.687 0.000 4.547 7 I HA 0.089 4.260 4.170 0.001 0.000 0.303 7 I C -0.511 174.985 176.117 -1.035 0.000 1.188 7 I CA 0.160 60.668 61.300 -1.321 0.000 1.320 7 I CB -0.010 37.700 38.000 -0.485 0.000 1.495 7 I HN 0.799 nan 8.210 nan 0.000 0.462 8 Y N 0.952 121.234 120.300 -0.030 0.000 2.519 8 Y HA -0.193 4.358 4.550 0.001 0.000 0.127 8 Y C 0.158 176.021 175.900 -0.061 0.000 1.715 8 Y CA -0.599 57.476 58.100 -0.041 0.000 1.413 8 Y CB -0.956 37.492 38.460 -0.020 0.000 2.057 8 Y HN 0.214 nan 8.280 nan 0.000 0.258 9 D N -0.269 120.187 120.400 0.093 0.000 2.380 9 D HA 0.526 5.167 4.640 0.001 0.000 0.254 9 D C 0.894 177.182 176.300 -0.021 0.000 1.288 9 D CA 1.690 55.673 54.000 -0.028 0.000 1.008 9 D CB 0.991 41.751 40.800 -0.066 0.000 1.099 9 D HN 0.781 nan 8.370 nan 0.000 0.537 10 T N -1.888 112.640 114.554 -0.044 0.000 12.926 10 T HA -0.258 4.093 4.350 0.001 0.000 0.402 10 T C 1.156 175.867 174.700 0.018 0.000 1.566 10 T CA 0.749 62.853 62.100 0.007 0.000 2.562 10 T CB -1.909 66.975 68.868 0.026 0.000 2.622 10 T HN 0.624 nan 8.240 nan 0.000 0.508 11 C N 1.779 121.083 119.300 0.007 0.000 2.519 11 C HA 0.392 4.853 4.460 0.001 0.000 0.205 11 C C 0.983 175.981 174.990 0.013 0.000 2.929 11 C CA 0.692 59.717 59.018 0.012 0.000 1.706 11 C CB -1.442 26.300 27.740 0.003 0.000 1.834 11 C HN 0.877 nan 8.230 nan 0.000 0.439 12 I N 0.416 120.991 120.570 0.007 0.000 2.940 12 I HA -0.054 4.116 4.170 0.001 0.000 0.127 12 I C 0.997 177.136 176.117 0.037 0.000 0.904 12 I CA 0.934 62.243 61.300 0.016 0.000 2.776 12 I CB -1.648 36.358 38.000 0.010 0.000 0.733 12 I HN 0.877 nan 8.210 nan 0.000 0.350 13 G N 3.194 112.016 108.800 0.037 0.000 2.492 13 G HA2 0.210 4.171 3.960 0.001 0.000 0.308 13 G HA3 0.210 4.171 3.960 0.001 0.000 0.308 13 G C 0.684 175.594 174.900 0.016 0.000 1.323 13 G CA 0.289 45.405 45.100 0.026 0.000 1.132 13 G HN 0.966 nan 8.290 nan 0.000 0.630 14 C N -2.486 116.821 119.300 0.012 0.000 2.596 14 C HA 0.534 4.995 4.460 0.001 0.000 0.072 14 C C 2.140 177.135 174.990 0.008 0.000 2.303 14 C CA 1.716 60.738 59.018 0.007 0.000 1.565 14 C CB 0.001 27.742 27.740 0.003 0.000 2.509 14 C HN 1.362 nan 8.230 nan 0.000 0.371 15 T N 0.014 114.572 114.554 0.006 0.000 8.413 15 T HA -0.324 4.027 4.350 0.001 0.000 0.334 15 T C 0.124 174.826 174.700 0.005 0.000 1.928 15 T CA 2.315 64.418 62.100 0.005 0.000 2.815 15 T CB -2.167 66.705 68.868 0.007 0.000 2.611 15 T HN 1.125 nan 8.240 nan 0.000 1.239 16 Q N -1.233 118.570 119.800 0.004 0.000 1.748 16 Q HA 0.509 4.849 4.340 0.001 0.000 0.172 16 Q C 0.316 176.317 176.000 0.003 0.000 0.810 16 Q CA -0.062 55.743 55.803 0.004 0.000 0.831 16 Q CB -0.071 28.671 28.738 0.005 0.000 1.249 16 Q HN 1.358 nan 8.270 nan 0.000 0.375 17 C N -2.993 116.308 119.300 0.001 0.000 3.127 17 C HA 0.704 5.165 4.460 0.001 0.000 0.370 17 C C -0.111 174.875 174.990 -0.007 0.000 3.214 17 C CA -0.294 58.723 59.018 -0.002 0.000 1.228 17 C CB 0.514 28.254 27.740 -0.000 0.000 3.625 17 C HN 0.239 nan 8.230 nan 0.000 0.433 18 V N 3.555 123.463 119.914 -0.011 0.000 2.620 18 V HA 0.147 4.268 4.120 0.001 0.000 0.250 18 V C 1.106 177.191 176.094 -0.015 0.000 0.990 18 V CA 1.174 63.464 62.300 -0.017 0.000 1.196 18 V CB -1.209 30.599 31.823 -0.026 0.000 1.075 18 V HN 0.731 nan 8.190 nan 0.000 0.473 19 R N 3.927 124.419 120.500 -0.013 0.000 2.535 19 R HA 0.391 4.732 4.340 0.001 0.000 0.323 19 R C 0.572 176.864 176.300 -0.013 0.000 0.979 19 R CA 0.699 56.793 56.100 -0.011 0.000 1.120 19 R CB 1.322 31.619 30.300 -0.007 0.000 1.306 19 R HN 0.610 nan 8.270 nan 0.000 0.540 20 A N 0.530 123.339 122.820 -0.018 0.000 3.045 20 A HA 0.137 4.458 4.320 0.001 0.000 0.244 20 A C -0.426 177.143 177.584 -0.026 0.000 0.917 20 A CA -0.493 51.533 52.037 -0.019 0.000 1.075 20 A CB -0.254 18.736 19.000 -0.017 0.000 1.202 20 A HN 0.211 nan 8.150 nan 0.000 0.486 21 C N 2.271 121.554 119.300 -0.029 0.000 2.540 21 C HA 0.398 4.859 4.460 0.001 0.000 0.377 21 C C -0.256 174.716 174.990 -0.029 0.000 1.274 21 C CA -1.059 57.937 59.018 -0.036 0.000 1.718 21 C CB -0.281 27.433 27.740 -0.044 0.000 2.391 21 C HN 0.672 nan 8.230 nan 0.000 0.565 22 P HA -0.194 nan 4.420 nan 0.000 0.220 22 P C 0.686 177.971 177.300 -0.025 0.000 0.849 22 P CA 2.448 65.532 63.100 -0.027 0.000 1.048 22 P CB -0.539 31.140 31.700 -0.035 0.000 0.727 23 T N -2.172 112.361 114.554 -0.035 0.000 3.855 23 T HA 0.192 4.542 4.350 0.001 0.000 0.306 23 T C 0.217 174.904 174.700 -0.022 0.000 1.575 23 T CA -0.353 61.731 62.100 -0.027 0.000 1.214 23 T CB -0.883 67.965 68.868 -0.033 0.000 1.262 23 T HN 0.265 nan 8.240 nan 0.000 0.883 24 D N 1.196 121.587 120.400 -0.016 0.000 3.574 24 D HA -0.316 4.325 4.640 0.001 0.000 0.153 24 D C 0.721 177.014 176.300 -0.013 0.000 0.965 24 D CA 1.303 55.297 54.000 -0.010 0.000 1.047 24 D CB -1.223 39.576 40.800 -0.002 0.000 0.492 24 D HN 0.767 nan 8.370 nan 0.000 0.492 25 V N -1.397 118.515 119.914 -0.003 0.000 5.505 25 V HA -0.204 3.917 4.120 0.001 0.000 0.308 25 V C -0.288 175.800 176.094 -0.010 0.000 0.390 25 V CA 1.072 63.372 62.300 0.000 0.000 0.721 25 V CB -1.555 30.266 31.823 -0.003 0.000 0.530 25 V HN 0.609 nan 8.190 nan 0.000 1.422 26 L N 1.238 122.456 121.223 -0.008 0.000 2.541 26 L HA 0.697 5.038 4.340 0.001 0.000 0.266 26 L C -0.039 176.827 176.870 -0.007 0.000 0.966 26 L CA 0.248 55.081 54.840 -0.012 0.000 0.871 26 L CB 1.505 43.555 42.059 -0.014 0.000 1.232 26 L HN 0.406 nan 8.230 nan 0.000 0.408 27 E N 4.267 124.463 120.200 -0.007 0.000 2.950 27 E HA 0.640 4.991 4.350 0.001 0.000 0.234 27 E C -1.343 175.256 176.600 -0.002 0.000 0.936 27 E CA -0.901 55.498 56.400 -0.001 0.000 1.114 27 E CB 1.842 31.543 29.700 0.002 0.000 1.555 27 E HN 0.518 nan 8.360 nan 0.000 0.488 28 M N 1.793 121.397 119.600 0.007 0.000 2.272 28 M HA 0.280 4.761 4.480 0.001 0.000 0.240 28 M C -0.561 175.757 176.300 0.029 0.000 0.991 28 M CA -0.364 54.943 55.300 0.012 0.000 1.008 28 M CB 1.383 33.993 32.600 0.017 0.000 2.221 28 M HN 0.582 nan 8.290 nan 0.000 0.469 29 I N 2.748 123.338 120.570 0.033 0.000 3.473 29 I HA 0.434 4.605 4.170 0.001 0.000 0.251 29 I C -1.738 174.444 176.117 0.109 0.000 1.240 29 I CA -1.143 60.197 61.300 0.066 0.000 1.030 29 I CB -0.105 37.935 38.000 0.067 0.000 1.541 29 I HN 0.499 nan 8.210 nan 0.000 0.805 30 P HA 0.045 nan 4.420 nan 0.000 0.210 30 P C -0.186 177.276 177.300 0.271 0.000 1.112 30 P CA 0.145 63.338 63.100 0.155 0.000 0.927 30 P CB -0.008 31.748 31.700 0.094 0.000 0.796 31 W N 1.092 122.395 121.300 0.005 0.000 3.070 31 W HA -0.111 4.550 4.660 0.001 0.000 0.225 31 W C -0.364 176.158 176.519 0.005 0.000 0.649 31 W CA 0.943 58.292 57.345 0.005 0.000 0.460 31 W CB -0.718 28.746 29.460 0.007 0.000 2.842 31 W HN 0.221 nan 8.180 nan 0.000 0.415 32 G N 3.958 111.907 108.800 -1.418 0.000 2.384 32 G HA2 0.644 4.604 3.960 0.001 0.000 0.316 32 G HA3 0.644 4.604 3.960 0.001 0.000 0.316 32 G C 0.187 174.005 174.900 -1.803 0.000 1.160 32 G CA -0.120 44.221 45.100 -1.264 0.000 0.936 32 G HN 1.515 nan 8.290 nan 0.000 0.455 33 G N 0.916 109.016 108.800 -1.167 0.000 4.339 33 G HA2 0.086 4.047 3.960 0.001 0.000 0.163 33 G HA3 0.086 4.047 3.960 0.001 0.000 0.163 33 G C 1.024 175.922 174.900 -0.002 0.000 1.118 33 G CA 0.654 45.482 45.100 -0.454 0.000 1.022 33 G HN 1.324 nan 8.290 nan 0.000 0.337 34 C N 1.442 120.893 119.300 0.251 0.000 2.776 34 C HA 0.596 5.056 4.460 0.001 0.000 0.300 34 C C 1.930 176.972 174.990 0.086 0.000 1.462 34 C CA 0.562 59.691 59.018 0.184 0.000 2.246 34 C CB 0.567 28.444 27.740 0.228 0.000 2.203 34 C HN 0.719 nan 8.230 nan 0.000 0.701 35 K N 0.739 121.181 120.400 0.069 0.000 2.668 35 K HA 0.331 4.652 4.320 0.001 0.000 0.204 35 K C 0.777 177.395 176.600 0.029 0.000 1.016 35 K CA 0.925 57.233 56.287 0.036 0.000 1.131 35 K CB -0.475 32.044 32.500 0.031 0.000 0.891 35 K HN 0.967 nan 8.250 nan 0.000 0.499 36 A N 0.184 123.026 122.820 0.037 0.000 1.790 36 A HA 0.154 4.475 4.320 0.001 0.000 0.174 36 A C -0.616 176.987 177.584 0.031 0.000 2.050 36 A CA -0.330 51.722 52.037 0.025 0.000 1.622 36 A CB 0.670 19.688 19.000 0.031 0.000 1.619 36 A HN 0.178 nan 8.150 nan 0.000 0.280 37 K N 0.435 120.887 120.400 0.086 0.000 1.593 37 K HA 0.075 4.395 4.320 0.001 0.000 0.985 37 K C -2.153 174.595 176.600 0.246 0.000 0.751 37 K CA 0.359 56.733 56.287 0.145 0.000 0.844 37 K CB -0.332 32.206 32.500 0.063 0.000 3.197 37 K HN 0.839 nan 8.250 nan 0.000 0.188 38 Q N 3.369 123.437 119.800 0.446 0.000 2.857 38 Q HA 0.314 4.654 4.340 0.001 0.000 0.214 38 Q C -1.578 174.454 176.000 0.053 0.000 0.912 38 Q CA -0.689 55.271 55.803 0.261 0.000 1.183 38 Q CB 1.057 29.871 28.738 0.125 0.000 1.689 38 Q HN 0.548 nan 8.270 nan 0.000 0.565 39 I N 1.629 122.087 120.570 -0.187 0.000 2.545 39 I HA 0.924 5.094 4.170 0.001 0.000 0.292 39 I C -1.413 174.536 176.117 -0.279 0.000 1.040 39 I CA -0.519 60.458 61.300 -0.538 0.000 1.068 39 I CB 1.895 39.074 38.000 -1.369 0.000 1.251 39 I HN 0.936 nan 8.210 nan 0.000 0.424 40 A N 4.086 126.773 122.820 -0.221 0.000 2.594 40 A HA 0.734 5.054 4.320 0.001 0.000 0.296 40 A C -0.964 176.556 177.584 -0.107 0.000 1.061 40 A CA -0.221 51.738 52.037 -0.131 0.000 0.689 40 A CB 1.616 20.567 19.000 -0.082 0.000 1.280 40 A HN 0.656 nan 8.150 nan 0.000 0.406 41 S N -0.311 115.338 115.700 -0.085 0.000 4.736 41 S HA 0.645 5.116 4.470 0.001 0.000 0.170 41 S C 0.252 174.821 174.600 -0.053 0.000 1.074 41 S CA 0.645 58.799 58.200 -0.077 0.000 1.250 41 S CB 0.629 63.780 63.200 -0.083 0.000 1.772 41 S HN 2.264 nan 8.310 nan 0.000 0.633 42 A N 1.988 124.783 122.820 -0.041 0.000 2.839 42 A HA 0.581 4.902 4.320 0.001 0.000 0.303 42 A C -2.620 174.955 177.584 -0.015 0.000 1.181 42 A CA -0.938 51.086 52.037 -0.021 0.000 0.808 42 A CB 0.449 19.447 19.000 -0.005 0.000 1.391 42 A HN 0.173 nan 8.150 nan 0.000 0.433 43 P HA -0.205 nan 4.420 nan 0.000 0.225 43 P C 0.646 177.945 177.300 -0.002 0.000 1.138 43 P CA 1.442 64.538 63.100 -0.006 0.000 0.784 43 P CB 0.193 31.890 31.700 -0.004 0.000 0.753 44 R N -3.327 117.173 120.500 0.001 0.000 3.352 44 R HA 0.352 4.692 4.340 0.001 0.000 0.117 44 R C -0.576 175.737 176.300 0.023 0.000 0.626 44 R CA 0.186 56.291 56.100 0.009 0.000 0.413 44 R CB -0.215 30.095 30.300 0.017 0.000 0.924 44 R HN -0.093 nan 8.270 nan 0.000 0.330 45 T N -0.386 114.210 114.554 0.070 0.000 3.584 45 T HA -0.047 4.303 4.350 0.001 0.000 0.404 45 T C -0.395 174.355 174.700 0.082 0.000 0.764 45 T CA 0.513 62.732 62.100 0.198 0.000 2.148 45 T CB -1.214 67.739 68.868 0.141 0.000 1.748 45 T HN 0.734 nan 8.240 nan 0.000 0.796 46 E N -0.453 119.847 120.200 0.166 0.000 2.321 46 E HA 0.118 4.468 4.350 0.001 0.000 0.158 46 E C 0.676 177.365 176.600 0.148 0.000 0.877 46 E CA 0.483 56.917 56.400 0.057 0.000 1.344 46 E CB 0.127 29.813 29.700 -0.024 0.000 1.630 46 E HN 0.676 nan 8.360 nan 0.000 0.669 47 D N -0.724 119.772 120.400 0.159 0.000 2.856 47 D HA 0.066 4.707 4.640 0.001 0.000 0.283 47 D C 0.897 177.222 176.300 0.042 0.000 1.051 47 D CA 0.303 54.347 54.000 0.074 0.000 0.965 47 D CB 0.160 40.981 40.800 0.035 0.000 1.201 47 D HN 0.192 nan 8.370 nan 0.000 0.474 48 C N 1.925 121.220 119.300 -0.008 0.000 2.741 48 C HA 0.244 4.704 4.460 0.001 0.000 0.403 48 C C 0.824 175.484 174.990 -0.550 0.000 1.282 48 C CA -0.066 58.816 59.018 -0.227 0.000 2.053 48 C CB -0.147 27.442 27.740 -0.252 0.000 2.731 48 C HN 0.312 nan 8.230 nan 0.000 0.680 49 V N 4.929 124.384 119.914 -0.766 0.000 3.136 49 V HA 0.009 4.130 4.120 0.001 0.000 0.448 49 V C 0.825 176.703 176.094 -0.359 0.000 0.682 49 V CA 0.878 62.953 62.300 -0.374 0.000 1.979 49 V CB -1.322 30.395 31.823 -0.177 0.000 2.455 49 V HN 1.771 nan 8.190 nan 0.000 0.492 50 G N 4.955 113.591 108.800 -0.274 0.000 2.707 50 G HA2 -0.029 3.931 3.960 0.001 0.000 0.271 50 G HA3 -0.029 3.931 3.960 0.001 0.000 0.271 50 G C 1.234 176.057 174.900 -0.129 0.000 0.681 50 G CA 0.485 45.482 45.100 -0.172 0.000 2.072 50 G HN 1.852 nan 8.290 nan 0.000 0.569 51 C N 1.454 120.671 119.300 -0.138 0.000 2.526 51 C HA 0.173 4.633 4.460 0.001 0.000 0.286 51 C C 2.278 177.221 174.990 -0.078 0.000 1.416 51 C CA -0.383 58.578 59.018 -0.095 0.000 1.671 51 C CB -1.096 26.590 27.740 -0.090 0.000 1.650 51 C HN 0.689 nan 8.230 nan 0.000 0.590 52 K N 1.347 121.696 120.400 -0.084 0.000 2.780 52 K HA -0.257 4.063 4.320 0.001 0.000 0.191 52 K C 0.916 177.483 176.600 -0.056 0.000 0.988 52 K CA 1.210 57.454 56.287 -0.071 0.000 0.838 52 K CB -0.530 31.931 32.500 -0.064 0.000 1.064 52 K HN 0.858 nan 8.250 nan 0.000 0.543 53 R N -0.194 120.276 120.500 -0.050 0.000 2.441 53 R HA 0.071 4.412 4.340 0.001 0.000 0.300 53 R C -0.180 176.094 176.300 -0.043 0.000 1.284 53 R CA 0.203 56.279 56.100 -0.040 0.000 1.069 53 R CB -0.197 30.083 30.300 -0.033 0.000 1.087 53 R HN 0.115 nan 8.270 nan 0.000 0.519 54 C N 2.470 121.743 119.300 -0.044 0.000 3.903 54 C HA 0.188 4.648 4.460 0.001 0.000 0.320 54 C C 0.642 175.607 174.990 -0.043 0.000 2.651 54 C CA -0.355 58.636 59.018 -0.046 0.000 1.535 54 C CB 0.337 28.041 27.740 -0.060 0.000 3.119 54 C HN 0.984 nan 8.230 nan 0.000 0.398 55 E N 0.190 120.370 120.200 -0.034 0.000 2.662 55 E HA 0.074 4.425 4.350 0.001 0.000 0.205 55 E C 0.172 176.762 176.600 -0.016 0.000 1.003 55 E CA 0.468 56.853 56.400 -0.025 0.000 1.685 55 E CB -0.265 29.419 29.700 -0.027 0.000 2.386 55 E HN 0.350 nan 8.360 nan 0.000 1.092 56 S N 2.232 117.921 115.700 -0.018 0.000 2.560 56 S HA 0.462 4.933 4.470 0.001 0.000 0.323 56 S C 0.320 174.912 174.600 -0.014 0.000 1.191 56 S CA 0.617 58.809 58.200 -0.014 0.000 1.231 56 S CB -0.329 62.861 63.200 -0.017 0.000 1.224 56 S HN 0.760 nan 8.310 nan 0.000 0.545 57 A N 1.271 124.085 122.820 -0.010 0.000 1.937 57 A HA 0.087 4.407 4.320 0.001 0.000 0.245 57 A C 0.341 177.917 177.584 -0.013 0.000 1.310 57 A CA -0.345 51.686 52.037 -0.010 0.000 0.668 57 A CB -1.867 17.126 19.000 -0.012 0.000 1.247 57 A HN 2.353 nan 8.150 nan 0.000 0.260 58 C N 2.693 121.988 119.300 -0.008 0.000 3.466 58 C HA 0.264 4.725 4.460 0.001 0.000 0.364 58 C C -2.147 172.845 174.990 0.003 0.000 0.912 58 C CA -0.188 58.825 59.018 -0.007 0.000 3.864 58 C CB -1.694 26.034 27.740 -0.020 0.000 1.090 58 C HN 1.031 nan 8.230 nan 0.000 0.606 59 P HA 0.526 nan 4.420 nan 0.000 0.329 59 P C 0.461 177.778 177.300 0.029 0.000 1.319 59 P CA 2.906 66.018 63.100 0.021 0.000 0.742 59 P CB 0.284 31.996 31.700 0.020 0.000 1.564 60 T N -3.134 111.442 114.554 0.037 0.000 4.149 60 T HA -0.123 4.227 4.350 0.001 0.000 0.359 60 T C -0.917 173.828 174.700 0.075 0.000 0.756 60 T CA 0.046 62.172 62.100 0.044 0.000 2.003 60 T CB -3.072 65.816 68.868 0.032 0.000 1.833 60 T HN 0.606 nan 8.240 nan 0.000 0.898 61 D N -0.089 120.369 120.400 0.096 0.000 4.867 61 D HA -0.056 4.584 4.640 0.001 0.000 0.238 61 D C 0.425 176.891 176.300 0.277 0.000 1.114 61 D CA 1.916 56.005 54.000 0.149 0.000 1.283 61 D CB -1.585 39.253 40.800 0.063 0.000 0.739 61 D HN 1.212 nan 8.370 nan 0.000 0.371 62 F N -2.803 117.165 119.950 0.030 0.000 2.183 62 F HA -0.267 4.260 4.527 0.000 0.000 0.318 62 F C 0.761 176.604 175.800 0.071 0.000 1.165 62 F CA -0.827 57.196 58.000 0.038 0.000 0.912 62 F CB -0.344 38.668 39.000 0.020 0.000 4.135 62 F HN 0.456 nan 8.300 nan 0.000 0.137 63 L N 2.384 123.731 121.223 0.207 0.000 2.543 63 L HA 0.194 4.534 4.340 0.001 0.000 0.285 63 L C 0.721 177.709 176.870 0.197 0.000 1.236 63 L CA 1.509 56.434 54.840 0.142 0.000 0.871 63 L CB 0.766 42.874 42.059 0.082 0.000 1.121 63 L HN 0.813 nan 8.230 nan 0.000 0.501 64 S N 2.635 118.369 115.700 0.058 0.000 2.911 64 S HA 0.490 4.961 4.470 0.001 0.000 0.261 64 S C -0.234 174.312 174.600 -0.089 0.000 1.021 64 S CA 0.174 58.374 58.200 0.001 0.000 1.222 64 S CB -0.356 62.867 63.200 0.038 0.000 1.171 64 S HN 1.396 nan 8.310 nan 0.000 0.669 65 V N -1.672 118.180 119.914 -0.104 0.000 2.540 65 V HA 0.485 4.605 4.120 0.001 0.000 0.268 65 V C -0.794 175.249 176.094 -0.084 0.000 1.799 65 V CA -1.116 61.120 62.300 -0.107 0.000 0.802 65 V CB 0.602 32.376 31.823 -0.081 0.000 1.348 65 V HN 0.204 nan 8.190 nan 0.000 0.417 66 R N 1.820 122.269 120.500 -0.086 0.000 5.519 66 R HA 0.683 5.023 4.340 0.001 0.000 0.077 66 R C 0.567 176.834 176.300 -0.056 0.000 0.759 66 R CA 1.086 57.141 56.100 -0.075 0.000 1.051 66 R CB 0.536 30.777 30.300 -0.098 0.000 1.313 66 R HN 1.559 nan 8.270 nan 0.000 0.388 67 V N -1.048 118.844 119.914 -0.037 0.000 5.865 67 V HA 0.076 4.197 4.120 0.001 0.000 0.107 67 V C -0.930 175.196 176.094 0.052 0.000 1.135 67 V CA 0.100 62.395 62.300 -0.009 0.000 0.626 67 V CB -0.606 31.210 31.823 -0.012 0.000 0.760 67 V HN 0.461 nan 8.190 nan 0.000 0.704 68 Y N 2.296 122.487 120.300 -0.181 0.000 3.075 68 Y HA -0.225 4.325 4.550 0.001 0.000 0.240 68 Y C 1.100 176.850 175.900 -0.250 0.000 1.018 68 Y CA 0.511 58.434 58.100 -0.294 0.000 0.781 68 Y CB -0.063 38.216 38.460 -0.302 0.000 1.070 68 Y HN 0.434 nan 8.280 nan 0.000 0.373 69 L N 1.992 123.044 121.223 -0.284 0.000 2.554 69 L HA -0.069 4.271 4.340 0.001 0.000 0.226 69 L C 1.530 178.392 176.870 -0.012 0.000 1.137 69 L CA 0.652 55.417 54.840 -0.124 0.000 0.863 69 L CB -0.747 41.278 42.059 -0.057 0.000 0.985 69 L HN 0.731 nan 8.230 nan 0.000 0.451 70 W N -0.432 120.822 121.300 -0.078 0.000 2.294 70 W HA -0.528 4.132 4.660 0.001 0.000 0.356 70 W C 2.582 179.176 176.519 0.126 0.000 1.723 70 W CA 1.890 59.230 57.345 -0.008 0.000 1.808 70 W CB -1.073 28.413 29.460 0.044 0.000 0.935 70 W HN 0.337 nan 8.180 nan 0.000 0.469 71 H N -1.069 118.132 119.070 0.218 0.000 2.255 71 H HA -0.155 4.402 4.556 0.001 0.000 0.290 71 H C 1.071 176.447 175.328 0.080 0.000 1.087 71 H CA 1.752 57.866 56.048 0.110 0.000 1.213 71 H CB -1.128 28.674 29.762 0.066 0.000 1.349 71 H HN 0.123 nan 8.280 nan 0.000 0.487 72 E N 0.367 120.681 120.200 0.190 0.000 7.473 72 E HA -0.136 4.214 4.350 0.001 0.000 0.374 72 E C -0.758 175.889 176.600 0.077 0.000 0.644 72 E CA 0.923 57.375 56.400 0.087 0.000 1.131 72 E CB -0.511 29.229 29.700 0.067 0.000 0.938 72 E HN 0.664 nan 8.360 nan 0.000 0.266 73 T N 0.750 115.338 114.554 0.056 0.000 2.861 73 T HA 0.382 4.733 4.350 0.001 0.000 0.287 73 T C 0.888 175.606 174.700 0.029 0.000 1.003 73 T CA -0.017 62.111 62.100 0.047 0.000 0.977 73 T CB 1.782 70.674 68.868 0.040 0.000 0.996 73 T HN 0.307 nan 8.240 nan 0.000 0.448 74 T N 0.520 115.084 114.554 0.016 0.000 3.118 74 T HA -0.106 4.244 4.350 0.001 0.000 0.269 74 T C 1.650 176.346 174.700 -0.007 0.000 1.166 74 T CA 1.373 63.472 62.100 -0.003 0.000 1.073 74 T CB -0.577 68.281 68.868 -0.017 0.000 0.884 74 T HN 0.684 nan 8.240 nan 0.000 0.550 75 R N -0.248 120.258 120.500 0.010 0.000 2.156 75 R HA 0.284 4.625 4.340 0.001 0.000 0.207 75 R C 1.715 178.029 176.300 0.023 0.000 1.040 75 R CA 1.276 57.386 56.100 0.016 0.000 1.013 75 R CB -0.004 30.315 30.300 0.032 0.000 0.931 75 R HN 0.239 nan 8.270 nan 0.000 0.465 76 S N -1.125 114.593 115.700 0.030 0.000 2.700 76 S HA 0.175 4.646 4.470 0.001 0.000 0.272 76 S C 0.682 175.276 174.600 -0.009 0.000 1.052 76 S CA -0.330 57.875 58.200 0.007 0.000 1.317 76 S CB 0.130 63.346 63.200 0.026 0.000 1.212 76 S HN 0.242 nan 8.310 nan 0.000 0.675 77 M N 1.687 121.291 119.600 0.006 0.000 2.700 77 M HA 0.066 4.546 4.480 0.001 0.000 0.249 77 M C 1.607 177.905 176.300 -0.003 0.000 1.082 77 M CA 1.206 56.506 55.300 -0.000 0.000 1.077 77 M CB -0.363 32.243 32.600 0.010 0.000 1.477 77 M HN 0.563 nan 8.290 nan 0.000 0.529 78 G N 0.904 109.701 108.800 -0.005 0.000 2.507 78 G HA2 -0.309 3.651 3.960 0.001 0.000 0.240 78 G HA3 -0.309 3.651 3.960 0.001 0.000 0.240 78 G C 0.039 174.941 174.900 0.003 0.000 1.119 78 G CA 0.295 45.394 45.100 -0.003 0.000 0.664 78 G HN 0.401 nan 8.290 nan 0.000 0.516 79 L N 3.026 124.252 121.223 0.004 0.000 2.774 79 L HA 0.612 4.953 4.340 0.001 0.000 0.284 79 L C 1.858 178.715 176.870 -0.023 0.000 1.149 79 L CA 0.856 55.701 54.840 0.009 0.000 1.069 79 L CB -0.453 41.614 42.059 0.013 0.000 1.407 79 L HN 0.728 nan 8.230 nan 0.000 0.460 80 A N 5.156 127.959 122.820 -0.028 0.000 2.279 80 A HA -0.102 4.219 4.320 0.001 0.000 0.190 80 A C 0.564 178.024 177.584 -0.206 0.000 1.210 80 A CA 1.015 52.952 52.037 -0.168 0.000 0.768 80 A CB -0.880 18.047 19.000 -0.122 0.000 0.887 80 A HN 0.597 nan 8.150 nan 0.000 0.530 81 Y N 0.000 120.301 120.300 0.002 0.000 2.660 81 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 81 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 81 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 81 Y HN 0.000 nan 8.280 nan 0.000 0.758